Pipecolinic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0 CFG=1
M  V30 5 N -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Pipecolinic acid

>  <Native SMILES>
C1CCNC(C1)C(=O)O

>  <Native InChI>
InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1

>  <Native InChIKey>
HXEACLLIILLPRG-YFKPBYRVSA-N

>  <Molecular Formula>
C6H11NO2

>  <Monoisotopic Mass>
129.078979

>  <cLogP>
-2.2705

>  <cLogS>
-0.978

>  <Total Surface Area>
103.1

>  <Relative PSA>
0.36469

>  <Polar Surface Area>
49.33

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acids

>  <Parent Level 4>
L-alpha-amino acids

>  <Parent Level 5>


$$$$
Nicotinic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 N -2.598 -0.7499 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Nicotinic acid

>  <Native SMILES>
OC(=O)C1=CC=CN=C1

>  <Native InChI>
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

>  <Native InChIKey>
PVNIIMVLHYAWGP-UHFFFAOYSA-N

>  <Molecular Formula>
C6H5NO2

>  <Monoisotopic Mass>
123.032029

>  <cLogP>
0.1438

>  <cLogS>
-0.834

>  <Total Surface Area>
96.12

>  <Relative PSA>
0.38608

>  <Polar Surface Area>
50.19

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Pyridines and derivatives

>  <Subclass>
Pyridinecarboxylic acids and derivatives

>  <Parent Level 1>
Pyridinecarboxylic acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Leucine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=1
M  V30 5 N 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.866 1.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Leucine

>  <Native SMILES>
CC(C)CC(N)C(O)=O

>  <Native InChI>
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

>  <Native InChIKey>
ROHFNLRQFUQHCH-YFKPBYRVSA-N

>  <Molecular Formula>
C6H13NO2

>  <Monoisotopic Mass>
131.094629

>  <cLogP>
-1.864

>  <cLogS>
-1.106

>  <Total Surface Area>
109.4

>  <Relative PSA>
0.37852

>  <Polar Surface Area>
63.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Leucine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Ribose
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 1.0 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 C 1.732 1.4999 0.0 0
M  V30 4 O 0.0 -0.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 0.9999 0.0 0
M  V30 7 O 1.732 -1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 3.4641 1.4999 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Ribose

>  <Native SMILES>
OC1COC(O)C(O)C1O

>  <Native InChI>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2

>  <Native InChIKey>
SRBFZHDQGSBBOR-UHFFFAOYSA-N

>  <Molecular Formula>
C5H10O5

>  <Monoisotopic Mass>
150.052825

>  <cLogP>
-2.0188

>  <cLogS>
0.122

>  <Total Surface Area>
99.16

>  <Relative PSA>
0.62929

>  <Polar Surface Area>
90.15

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Monosaccharides

>  <Parent Level 2>
Pentoses

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Syringlc acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 O -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 O -1.299 -4.4999 0.0 0
M  V30 12 C -5.1961 -0.7499 0.0 0
M  V30 13 O -3.8971 -2.9999 0.0 0
M  V30 14 C 0.0 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Syringlc acid

>  <Native SMILES>
COC1=CC(=CC(OC)=C1O)C(O)=O

>  <Native InChI>
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)

>  <Native InChIKey>
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

>  <Molecular Formula>
C9H10O5

>  <Monoisotopic Mass>
198.052825

>  <cLogP>
0.659

>  <cLogS>
-1.369

>  <Total Surface Area>
148.23

>  <Relative PSA>
0.39965

>  <Polar Surface Area>
75.99

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzoic acids and derivatives

>  <Parent Level 1>
Hydroxybenzoic acid derivatives

>  <Parent Level 2>
Gallic acid and derivatives

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Guanine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 N 0.0 -2.25 0.0 0
M  V30 4 C -1.299 0.0 0.0 0
M  V30 5 C -1.299 -2.9999 0.0 0
M  V30 6 N -1.6109 1.4672 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 N -2.598 -2.2499 0.0 0
M  V30 9 N -1.299 -4.5 0.0 0
M  V30 10 C -3.1026 1.624 0.0 0
M  V30 11 N -3.7127 0.2536 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 7 8
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Guanine

>  <Native SMILES>
NC1=NC2=C(N=CN2)C(=O)N1

>  <Native InChI>
InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

>  <Native InChIKey>
UYTPUPDQBNUYGX-UHFFFAOYSA-N

>  <Molecular Formula>
C5H5N5O

>  <Monoisotopic Mass>
151.04941

>  <cLogP>
-1.2983

>  <cLogS>
-1.662

>  <Total Surface Area>
108.79

>  <Relative PSA>
0.7008

>  <Polar Surface Area>
96.16

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Imidazopyrimidines

>  <Subclass>
Purines and purine derivatives

>  <Parent Level 1>
Purines and purine derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Gallicacid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 O -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 O -1.299 -4.4999 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Gallicacid

>  <Native SMILES>
OC(=O)C1=CC(O)=C(O)C(O)=C1

>  <Native InChI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

>  <Native InChIKey>
LNTHITQWFMADLM-UHFFFAOYSA-N

>  <Molecular Formula>
C7H6O5

>  <Monoisotopic Mass>
170.021525

>  <cLogP>
0.1076

>  <cLogS>
-0.741

>  <Total Surface Area>
116.41

>  <Relative PSA>
0.56215

>  <Polar Surface Area>
97.99

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzoic acids and derivatives

>  <Parent Level 1>
Hydroxybenzoic acid derivatives

>  <Parent Level 2>
Gallic acid and derivatives

>  <Parent Level 3>
Gallic acids

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Caffeic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 3.8971 1.5 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 O -3.8971 0.0 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 12 13
M  V30 13 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Caffeic acid

>  <Native SMILES>
OC(=O)C=CC1=CC(O)=C(O)C=C1

>  <Native InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)

>  <Native InChIKey>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Molecular Formula>
C9H8O4

>  <Monoisotopic Mass>
180.04226

>  <cLogP>
0.7825

>  <cLogS>
-1.407

>  <Total Surface Area>
136.56

>  <Relative PSA>
0.38327

>  <Polar Surface Area>
77.76

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Cinnamic acids and derivatives

>  <Subclass>
Hydroxycinnamic acids and derivatives

>  <Parent Level 1>
Hydroxycinnamic acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetylglucosamine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 O -2.598 -0.7499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 O 1.299 -3.0 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 O -1.299 -4.4999 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0
M  V30 15 O -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Acetylglucosamine

>  <Native SMILES>
CC(=O)NC1C(C(C(OC1O)CO)O)O

>  <Native InChI>
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)

>  <Native InChIKey>
OVRNDRQMDRJTHS-UHFFFAOYSA-N

>  <Molecular Formula>
C8H15NO6

>  <Monoisotopic Mass>
221.089939

>  <cLogP>
-2.6104

>  <cLogS>
-0.023

>  <Total Surface Area>
153.13

>  <Relative PSA>
0.56749

>  <Polar Surface Area>
119.25

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Aminosaccharides

>  <Parent Level 2>
Amino sugars

>  <Parent Level 3>
Acylaminosugars

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
4-Hydroxy-3-methoxyphenylacetic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -5.1961 -0.7499 0.0 0
M  V30 13 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
4-Hydroxy-3-methoxyphenylacetic acid

>  <Native SMILES>
COC1=CC(CC(O)=O)=CC=C1O

>  <Native InChI>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

>  <Native InChIKey>
QRMZSPFSDQBLIX-UHFFFAOYSA-N

>  <Molecular Formula>
C9H10O4

>  <Monoisotopic Mass>
182.05791

>  <cLogP>
0.7271

>  <cLogS>
-1.316

>  <Total Surface Area>
139.73

>  <Relative PSA>
0.35239

>  <Polar Surface Area>
66.76

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenols

>  <Subclass>
Methoxyphenols

>  <Parent Level 1>
Methoxyphenols

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Thymine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 N -1.299 0.0 0.0 0
M  V30 4 N 0.0 -2.25 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 -2.9999 0.0 0
M  V30 7 C -2.598 -2.2499 0.0 0 CFG=1
M  V30 8 O -1.299 -4.4999 0.0 0
M  V30 9 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 2 6 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 6 7
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Thymine

>  <Native SMILES>
CC1C=NC(=O)NC1=O

>  <Native InChI>
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2-3H,1H3,(H,7,8,9)/t3-/m1/s1

>  <Native InChIKey>
UUHVJQQFVHPOGR-GSVOUGTGSA-N

>  <Molecular Formula>
C5H6N2O2

>  <Monoisotopic Mass>
126.042928

>  <cLogP>
-0.3884

>  <cLogS>
-1.467

>  <Total Surface Area>
96.48

>  <Relative PSA>
0.5084

>  <Polar Surface Area>
58.53

>  <Kingdom>


>  <Superclass>


>  <Class>


>  <Subclass>


>  <Parent Level 1>


>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Glycine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 5 4 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 1.732 -1.5 0.0 0
M  V30 4 C 0.866 0.0 0.0 0
M  V30 5 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Glycine

>  <Native SMILES>
NCC(O)=O

>  <Native InChI>
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

>  <Native InChIKey>
DHMQDGOQFOQNFH-UHFFFAOYSA-N

>  <Molecular Formula>
C2H5NO2

>  <Monoisotopic Mass>
75.032029

>  <cLogP>
-3.3504

>  <cLogS>
-0.028

>  <Total Surface Area>
59.88

>  <Relative PSA>
0.69155

>  <Polar Surface Area>
63.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acids

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Asparagine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=1
M  V30 5 N 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Asparagine

>  <Native SMILES>
NC(CC(N)=O)C(O)=O

>  <Native InChI>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1

>  <Native InChIKey>
DCXYFEDJOCDNAF-REOHCLBHSA-N

>  <Molecular Formula>
C4H8N2O3

>  <Monoisotopic Mass>
132.053493

>  <cLogP>
-4.2108

>  <cLogS>
-0.227

>  <Total Surface Area>
98.65

>  <Relative PSA>
0.70674

>  <Polar Surface Area>
106.41

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Asparagine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Azelaic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Azelaic acid

>  <Native SMILES>
OC(=O)CCCCCCCC(O)=O

>  <Native InChI>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

>  <Native InChIKey>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

>  <Molecular Formula>
C9H16O4

>  <Monoisotopic Mass>
188.10486

>  <cLogP>
1.6054

>  <cLogS>
-1.824

>  <Total Surface Area>
158.02

>  <Relative PSA>
0.33084

>  <Polar Surface Area>
74.6

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acids and conjugates

>  <Parent Level 1>
Medium-chain fatty acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
indole-3-acetic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.3703 -0.1398 0.0 0
M  V30 7 C -0.1567 -2.2417 0.0 0
M  V30 8 C -2.374 -1.2546 0.0 0
M  V30 9 C -1.8338 1.2866 0.0 0
M  V30 10 N -1.624 -2.5536 0.0 0
M  V30 11 C -3.8412 -0.9427 0.0 0
M  V30 12 C -3.301 1.5985 0.0 0
M  V30 13 C -4.3047 0.4838 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 8 10
M  V30 14 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
indole-3-acetic acid

>  <Native SMILES>
OC(=O)CC1=CNC2=C1C=CC=C2

>  <Native InChI>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

>  <Native InChIKey>
SEOVTRFCIGRIMH-UHFFFAOYSA-N

>  <Molecular Formula>
C10H9NO2

>  <Monoisotopic Mass>
175.063329

>  <cLogP>
1.1822

>  <cLogS>
-2.119

>  <Total Surface Area>
135.29

>  <Relative PSA>
0.29662

>  <Polar Surface Area>
53.09

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Indolyl carboxylic acids and derivatives

>  <Parent Level 1>
Indole-3-acetic acid derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetyltyrosine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 O 5.1961 -2.25 0.0 0
M  V30 4 C 3.8971 0.0 0.0 0 CFG=1
M  V30 5 N 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 1.5 0.0 0
M  V30 7 C 2.598 -2.25 0.0 0
M  V30 8 C 2.598 2.25 0.0 0
M  V30 9 O 3.8971 -3.0 0.0 0
M  V30 10 C 1.299 -3.0 0.0 0
M  V30 11 C 2.598 3.75 0.0 0
M  V30 12 C 1.299 1.5 0.0 0
M  V30 13 C 1.299 4.5 0.0 0
M  V30 14 C 0.0 2.25 0.0 0
M  V30 15 C 0.0 3.75 0.0 0
M  V30 16 O -1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Acetyltyrosine

>  <Native SMILES>
CC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

>  <Native InChI>
InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

>  <Native InChIKey>
CAHKINHBCWCHCF-JTQLQIEISA-N

>  <Molecular Formula>
C11H13NO4

>  <Monoisotopic Mass>
223.084459

>  <cLogP>
0.2401

>  <cLogS>
-1.443

>  <Total Surface Area>
171.44

>  <Relative PSA>
0.37179

>  <Polar Surface Area>
86.63

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Tyrosine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Allantoin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1752 0.2318 0.0 0
M  V30 2 C 4.1807 0.3364 0.0 0
M  V30 3 N 3.6807 1.2024 0.0 0
M  V30 4 N 3.5116 -0.4067 0.0 0
M  V30 5 C 2.7026 0.9945 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=1
M  V30 7 O 1.9594 1.6636 0.0 0
M  V30 8 N 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 4
M  V30 6 2 5 7
M  V30 7 1 6 8 CFG=3
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 5 6
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Allantoin

>  <Native SMILES>
NC(=O)NC1NC(=O)NC1=O

>  <Native InChI>
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1

>  <Native InChIKey>
POJWUDADGALRAB-PVQJCKRUSA-N

>  <Molecular Formula>
C4H6N4O3

>  <Monoisotopic Mass>
158.043991

>  <cLogP>
-2.0783

>  <cLogS>
-1.109

>  <Total Surface Area>
108.65

>  <Relative PSA>
0.81703

>  <Polar Surface Area>
113.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Azolidines

>  <Subclass>
Imidazolidines

>  <Parent Level 1>
Imidazolidinones

>  <Parent Level 2>
Imidazolidinediones

>  <Parent Level 3>
Hydantoins

>  <Parent Level 4>
Allantoins

>  <Parent Level 5>


$$$$
Theobromine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.714 -1.0304 0.0 0
M  V30 2 C 3.7358 -0.8225 0.0 0
M  V30 3 N 3.4268 0.1284 0.0 0
M  V30 4 N 3.0667 -1.5657 0.0 0
M  V30 5 C 2.4487 0.3364 0.0 0
M  V30 6 C 4.0959 0.8716 0.0 0
M  V30 7 C 2.0885 -1.3577 0.0 0
M  V30 8 N 1.9487 1.2024 0.0 0
M  V30 9 C 1.7795 -0.4067 0.0 0
M  V30 10 O 1.4194 -2.1009 0.0 0
M  V30 11 C 0.9705 0.9945 0.0 0
M  V30 12 N 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 7 9
M  V30 14 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Theobromine

>  <Native SMILES>
CN1C=NC2=C1C(=O)NC(=O)N2C

>  <Native InChI>
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

>  <Native InChIKey>
YAPQBXQYLJRXSA-UHFFFAOYSA-N

>  <Molecular Formula>
C7H8N4O2

>  <Monoisotopic Mass>
180.064726

>  <cLogP>
-0.4313

>  <cLogS>
-1.506

>  <Total Surface Area>
129.5

>  <Relative PSA>
0.45506

>  <Polar Surface Area>
67.23

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Imidazopyrimidines

>  <Subclass>
Purines and purine derivatives

>  <Parent Level 1>
Xanthines

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Glucose-6-phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 6.0621 0.0 0.0 0
M  V30 4 O 7.7942 -1.0 0.0 0
M  V30 5 O 7.4282 0.366 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 4.3301 1.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Glucose-6-phosphate

>  <Native SMILES>
OC(COP(O)(O)=O)C(O)C(O)C(O)C=O

>  <Native InChI>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)

>  <Native InChIKey>
VFRROHXSMXFLSN-UHFFFAOYSA-N

>  <Molecular Formula>
C6H13O9P

>  <Monoisotopic Mass>
260.029722

>  <cLogP>
-6.6019

>  <cLogS>
1.911

>  <Total Surface Area>
168.67

>  <Relative PSA>
0.7035

>  <Polar Surface Area>
174.56

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Monosaccharides

>  <Parent Level 2>
Monosaccharide phosphates

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Galactitol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 O 4.3301 1.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 6.0621 0.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Galactitol

>  <Native SMILES>
OCC(O)C(O)C(O)C(O)CO

>  <Native InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2

>  <Native InChIKey>
FBPFZTCFMRRESA-UHFFFAOYSA-N

>  <Molecular Formula>
C6H14O6

>  <Monoisotopic Mass>
182.07904

>  <cLogP>
-3.1458

>  <cLogS>
0.546

>  <Total Surface Area>
129.12

>  <Relative PSA>
0.60874

>  <Polar Surface Area>
121.38

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Sugar alcohols

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Ribitol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 O 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Ribitol

>  <Native SMILES>
C(C(C(C(CO)O)O)O)O

>  <Native InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

>  <Native InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

>  <Molecular Formula>
C5H12O5

>  <Monoisotopic Mass>
152.068475

>  <cLogP>
-2.5784

>  <cLogS>
0.417

>  <Total Surface Area>
110.27

>  <Relative PSA>
0.594

>  <Polar Surface Area>
101.15

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Sugar alcohols

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Cholestanol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.9785 1.1542 0.0 0
M  V30 2 C 11.0004 0.9462 0.0 0
M  V30 3 C 10.6914 -0.0047 0.0 0
M  V30 4 C 10.3313 1.6894 0.0 0
M  V30 5 C 9.7132 -0.2126 0.0 0
M  V30 6 C 9.3531 1.4815 0.0 0
M  V30 7 C 9.0441 0.5304 0.0 0
M  V30 8 C 9.4042 -1.1637 0.0 0
M  V30 9 C 8.0659 0.3225 0.0 0
M  V30 10 C 8.375 1.2736 0.0 0
M  V30 11 C 8.4261 -1.3716 0.0 0
M  V30 12 C 7.7569 -0.6284 0.0 0
M  V30 13 C 7.3968 1.0657 0.0 0
M  V30 14 C 6.7788 -0.8364 0.0 0
M  V30 15 C 6.4187 0.8577 0.0 0
M  V30 16 C 6.1096 -0.0932 0.0 0
M  V30 17 C 6.2788 -1.7024 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 5.3665 0.5758 0.0 0
M  V30 20 C 5.3006 -1.4945 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 4.3301 1.0 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.866 1.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 6 7
M  V30 29 1 11 12
M  V30 30 1 15 16
M  V30 31 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Cholestanol

>  <Native SMILES>
CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

>  <Native InChI>
InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3

>  <Native InChIKey>
QYIXCDOBOSTCEI-UHFFFAOYSA-N

>  <Molecular Formula>
C27H48O

>  <Monoisotopic Mass>
388.370515

>  <cLogP>
7.287

>  <cLogS>
-6.503

>  <Total Surface Area>
313.09

>  <Relative PSA>
0.041841

>  <Polar Surface Area>
20.23

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Cholestane steroids

>  <Parent Level 1>
Cholesterols and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Maltose
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.2499 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 C 3.8971 -3.0 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 5.1961 -2.25 0.0 0
M  V30 7 C 3.8971 -4.5 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 O 3.8971 1.4999 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 O 6.4951 -3.0 0.0 0
M  V30 12 O 2.598 -5.25 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C -1.299 0.0 0.0 0
M  V30 15 O 6.4951 0.0 0.0 0
M  V30 16 O 1.299 -2.9999 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 O -2.598 -0.75 0.0 0
M  V30 19 C -1.299 1.4999 0.0 0
M  V30 20 O -1.299 -4.5 0.0 0
M  V30 21 C -2.598 -2.25 0.0 0
M  V30 22 O 0.0 2.25 0.0 0
M  V30 23 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 6 10
M  V30 24 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Maltose

>  <Native SMILES>
OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O

>  <Native InChI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2

>  <Native InChIKey>
GUBGYTABKSRVRQ-UHFFFAOYSA-N

>  <Molecular Formula>
C12H22O11

>  <Monoisotopic Mass>
342.116215

>  <cLogP>
-4.4579

>  <cLogS>
0.551

>  <Total Surface Area>
219.82

>  <Relative PSA>
0.61323

>  <Polar Surface Area>
189.53

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Glycosyl compounds

>  <Parent Level 2>
O-glycosyl compounds

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Glutamic_acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 5 N 3.4641 -1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Glutamic_acid

>  <Native SMILES>
NC(CCC(O)=O)C(O)=O

>  <Native InChI>
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

>  <Native InChIKey>
WHUUTDBJXJRKMK-VKHMYHEASA-N

>  <Molecular Formula>
C5H9NO4

>  <Monoisotopic Mass>
147.053159

>  <cLogP>
-3.3586

>  <cLogS>
-0.421

>  <Total Surface Area>
110.24

>  <Relative PSA>
0.61275

>  <Polar Surface Area>
100.62

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Glutamic acid and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Succinic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 0.866 1.0 0.0 0
M  V30 8 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Succinic acid

>  <Native SMILES>
OC(=O)CCC(O)=O

>  <Native InChI>
InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

>  <Native InChIKey>
KDYFGRWQOYBRFD-UHFFFAOYSA-N

>  <Molecular Formula>
C4H6O4

>  <Monoisotopic Mass>
118.02661

>  <cLogP>
-0.6666

>  <cLogS>
-0.474

>  <Total Surface Area>
89.22

>  <Relative PSA>
0.58597

>  <Polar Surface Area>
74.6

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Dicarboxylic acids and derivatives

>  <Parent Level 1>
Dicarboxylic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Alanine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 6 5 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 1.732 -1.5 0.0 0
M  V30 4 C 0.866 0.0 0.0 0 CFG=1
M  V30 5 N 0.866 1.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Alanine

>  <Native SMILES>
CC(N)C(O)=O

>  <Native InChI>
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

>  <Native InChIKey>
QNAYBMKLOCPYGJ-REOHCLBHSA-N

>  <Molecular Formula>
C3H7NO2

>  <Monoisotopic Mass>
89.047679

>  <cLogP>
-2.9911

>  <cLogS>
-0.406

>  <Total Surface Area>
70.88

>  <Relative PSA>
0.58423

>  <Polar Surface Area>
63.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alanine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Indole-2-carboxylic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 N -1.3703 -0.1398 0.0 0
M  V30 6 C -0.1567 -2.2417 0.0 0
M  V30 7 C -2.374 -1.2546 0.0 0
M  V30 8 C -1.624 -2.5536 0.0 0
M  V30 9 C -3.874 -1.2546 0.0 0
M  V30 10 C -2.374 -3.8526 0.0 0
M  V30 11 C -4.624 -2.5536 0.0 0
M  V30 12 C -3.874 -3.8526 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 2 7 8
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Indole-2-carboxylic acid

>  <Native SMILES>
OC(=O)C1=CC2=CC=CC=C2N1

>  <Native InChI>
InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)

>  <Native InChIKey>
HCUARRIEZVDMPT-UHFFFAOYSA-N

>  <Molecular Formula>
C9H7NO2

>  <Monoisotopic Mass>
161.047679

>  <cLogP>
1.2381

>  <cLogS>
-2.178

>  <Total Surface Area>
121.53

>  <Relative PSA>
0.33021

>  <Polar Surface Area>
53.09

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Indolecarboxylic acids and derivatives

>  <Parent Level 1>
Indolecarboxylic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Aspartic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=1
M  V30 5 N 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Aspartic acid

>  <Native SMILES>
NC(CC(O)=O)C(O)=O

>  <Native InChI>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

>  <Native InChIKey>
CKLJMWTZIZZHCS-REOHCLBHSA-N

>  <Molecular Formula>
C4H7NO4

>  <Monoisotopic Mass>
133.037509

>  <cLogP>
-3.813

>  <cLogS>
-0.151

>  <Total Surface Area>
96.48

>  <Relative PSA>
0.70015

>  <Polar Surface Area>
100.62

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Aspartic acid and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Myristic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.5 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.5 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Myristic acid

>  <Native SMILES>
CCCCCCCCCCCCCC(O)=O

>  <Native InChI>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

>  <Native InChIKey>
TUNFSRHWOTWDNC-UHFFFAOYSA-N

>  <Molecular Formula>
C14H28O2

>  <Monoisotopic Mass>
228.20893

>  <cLogP>
5.1537

>  <cLogS>
-3.699

>  <Total Surface Area>
214.98

>  <Relative PSA>
0.12159

>  <Polar Surface Area>
37.3

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acids and conjugates

>  <Parent Level 1>
Long-chain fatty acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
3-Indolepropionic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.9135 -0.0932 0.0 0
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 C -1.5826 -0.8364 0.0 0
M  V30 10 C -1.2225 0.8577 0.0 0
M  V30 11 N -1.0826 -1.7024 0.0 0
M  V30 12 C -2.5608 -0.6284 0.0 0
M  V30 13 C -2.2007 1.0657 0.0 0
M  V30 14 C -2.8698 0.3225 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 2 12 14
M  V30 14 1 9 11
M  V30 15 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
3-Indolepropionic acid

>  <Native SMILES>
OC(=O)CCC1=CNC2=CC=CC=C12

>  <Native InChI>
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

>  <Native InChIKey>
GOLXRNDWAUTYKT-UHFFFAOYSA-N

>  <Molecular Formula>
C11H11NO2

>  <Monoisotopic Mass>
189.078979

>  <cLogP>
1.6366

>  <cLogS>
-2.389

>  <Total Surface Area>
149.05

>  <Relative PSA>
0.26924

>  <Polar Surface Area>
53.09

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Indolyl carboxylic acids and derivatives

>  <Parent Level 1>
Indolyl carboxylic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
MethylnicotinamIde
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.866 -1.9999 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 N 0.866 -2.9999 0.0 0
M  V30 9 C 2.598 -3.0 0.0 0
M  V30 10 C 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
MethylnicotinamIde

>  <Native SMILES>
CNC(=O)C1=CC=CN=C1

>  <Native InChI>
InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)

>  <Native InChIKey>
ZYVXHFWBYUDDBM-UHFFFAOYSA-N

>  <Molecular Formula>
C7H8N2O

>  <Monoisotopic Mass>
136.063663

>  <cLogP>
0.0975

>  <cLogS>
-0.826

>  <Total Surface Area>
113.49

>  <Relative PSA>
0.31254

>  <Polar Surface Area>
41.99

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Pyridines and derivatives

>  <Subclass>
Pyridinecarboxylic acids and derivatives

>  <Parent Level 1>
Pyridinecarboxamides

>  <Parent Level 2>
Nicotinamides

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Mannose
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.4999 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 O 2.598 -3.0 0.0 0
M  V30 5 C 3.4641 -1.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 6 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Mannose

>  <Native SMILES>
OCC1OC(O)C(O)C(O)C1O

>  <Native InChI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2

>  <Native InChIKey>
WQZGKKKJIJFFOK-UHFFFAOYSA-N

>  <Molecular Formula>
C6H12O6

>  <Monoisotopic Mass>
180.06339

>  <cLogP>
-2.6208

>  <cLogS>
0.251

>  <Total Surface Area>
118.01

>  <Relative PSA>
0.63978

>  <Polar Surface Area>
110.38

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Monosaccharides

>  <Parent Level 2>
Hexoses

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Indole-3-carboxylic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.9135 -0.0932 0.0 0
M  V30 6 C -0.1045 -1.4945 0.0 0
M  V30 7 C -1.5826 -0.8364 0.0 0
M  V30 8 C -1.2225 0.8577 0.0 0
M  V30 9 N -1.0826 -1.7024 0.0 0
M  V30 10 C -2.5608 -0.6284 0.0 0
M  V30 11 C -2.2007 1.0657 0.0 0
M  V30 12 C -2.8698 0.3225 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 7 9
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Indole-3-carboxylic acid

>  <Native SMILES>
OC(=O)C1=CNC2=CC=CC=C12

>  <Native InChI>
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

>  <Native InChIKey>
KMAKOBLIOCQGJP-UHFFFAOYSA-N

>  <Molecular Formula>
C9H7NO2

>  <Monoisotopic Mass>
161.047679

>  <cLogP>
1.1841

>  <cLogS>
-2.154

>  <Total Surface Area>
121.53

>  <Relative PSA>
0.33021

>  <Polar Surface Area>
53.09

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Indolecarboxylic acids and derivatives

>  <Parent Level 1>
Indolecarboxylic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
6-Gluconolactone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 4.3301 -1.9999 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 2.598 -3.0 0.0 0
M  V30 11 O 0.866 -1.9999 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
6-Gluconolactone

>  <Native SMILES>
OCC1OC(=O)C(O)C(O)C1O

>  <Native InChI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2

>  <Native InChIKey>
PHOQVHQSTUBQQK-UHFFFAOYSA-N

>  <Molecular Formula>
C6H10O6

>  <Monoisotopic Mass>
178.04774

>  <cLogP>
-2.8365

>  <cLogS>
0.083

>  <Total Surface Area>
116.91

>  <Relative PSA>
0.64528

>  <Polar Surface Area>
107.22

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Monosaccharides

>  <Parent Level 2>
Hexoses

>  <Parent Level 3>
Gluconolactones

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Melatonln
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0
M  V30 11 C -1.2225 0.8577 0.0 0
M  V30 12 N -1.0826 -1.7024 0.0 0
M  V30 13 C -2.5608 -0.6284 0.0 0
M  V30 14 C -2.2007 1.0657 0.0 0
M  V30 15 C -2.8698 0.3225 0.0 0
M  V30 16 O -2.5097 2.0167 0.0 0
M  V30 17 C -3.4878 2.2246 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 10 12
M  V30 18 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Melatonln

>  <Native SMILES>
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1

>  <Native InChI>
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

>  <Native InChIKey>
DRLFMBDRBRZALE-UHFFFAOYSA-N

>  <Molecular Formula>
C13H16N2O2

>  <Monoisotopic Mass>
232.121178

>  <cLogP>
1.4722

>  <cLogS>
-2.429

>  <Total Surface Area>
188.68

>  <Relative PSA>
0.257

>  <Polar Surface Area>
54.12

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Indoles

>  <Parent Level 1>
3-alkylindoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Homoveratric acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -5.1961 -0.7499 0.0 0
M  V30 13 O -3.8971 -2.9999 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Homoveratric acid

>  <Native SMILES>
COC1=C(OC)C=C(CC(O)=O)C=C1

>  <Native InChI>
InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)

>  <Native InChIKey>
WUAXWQRULBZETB-UHFFFAOYSA-N

>  <Molecular Formula>
C10H12O4

>  <Monoisotopic Mass>
196.07356

>  <cLogP>
1.0028

>  <cLogS>
-1.63

>  <Total Surface Area>
155.64

>  <Relative PSA>
0.29645

>  <Polar Surface Area>
55.76

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Methoxybenzenes

>  <Parent Level 1>
Dimethoxybenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Inosine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8365 -1.4945 0.0 0
M  V30 2 C 2.8147 -1.7024 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 N 3.2214 -2.6159 0.0 0
M  V30 5 C 3.3147 -0.8364 0.0 0
M  V30 6 C 2.6455 -0.0932 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 2.7214 -3.482 0.0 0
M  V30 9 C 4.1996 -2.8238 0.0 0
M  V30 10 O 4.3092 -0.7318 0.0 0
M  V30 11 O 2.8535 0.8848 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 N 1.7433 -3.6899 0.0 0
M  V30 14 C 3.3905 -4.2251 0.0 0
M  V30 15 N 4.3041 -3.8184 0.0 0
M  V30 16 C 1.4342 -4.6409 0.0 0
M  V30 17 C 3.0815 -5.1762 0.0 0
M  V30 18 N 2.1034 -5.3841 0.0 0
M  V30 19 O 3.7507 -5.9193 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 5 6
M  V30 20 1 14 15
M  V30 21 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Inosine

>  <Native SMILES>
OCC1OC(C(O)C1O)N1C=NC2=C(O)N=CN=C12

>  <Native InChI>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)

>  <Native InChIKey>
UGQMRVRMYYASKQ-UHFFFAOYSA-N

>  <Molecular Formula>
C10H12N4O5

>  <Monoisotopic Mass>
268.080771

>  <cLogP>
-1.408

>  <cLogS>
-1.953

>  <Total Surface Area>
179

>  <Relative PSA>
0.57084

>  <Polar Surface Area>
133.75

>  <Kingdom>
Organic compounds

>  <Superclass>
Nucleosides, nucleotides, and analogues

>  <Class>
Purine nucleosides

>  <Subclass>


>  <Parent Level 1>
Purine nucleosides

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetylleucine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 O 1.732 1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=1
M  V30 5 N 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Acetylleucine

>  <Native SMILES>
CC(C)CC(NC(C)=O)C(O)=O

>  <Native InChI>
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

>  <Native InChIKey>
WXNXCEHXYPACJF-ZETCQYMHSA-N

>  <Molecular Formula>
C8H15NO3

>  <Monoisotopic Mass>
173.105194

>  <cLogP>
0.271

>  <cLogS>
-1.304

>  <Total Surface Area>
142.35

>  <Relative PSA>
0.35574

>  <Polar Surface Area>
66.4

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Leucine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Thymol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 C 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Thymol

>  <Native SMILES>
CC(C)C1=CC=C(C)C=C1O

>  <Native InChI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

>  <Native InChIKey>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

>  <Molecular Formula>
C10H14O

>  <Monoisotopic Mass>
150.104465

>  <cLogP>
2.8448

>  <cLogS>
-2.535

>  <Total Surface Area>
128.89

>  <Relative PSA>
0.10164

>  <Polar Surface Area>
20.23

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Aromatic monoterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Tryptophan
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0 CFG=1
M  V30 5 N 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0
M  V30 11 C -1.2225 0.8577 0.0 0
M  V30 12 N -1.0826 -1.7024 0.0 0
M  V30 13 C -2.5608 -0.6284 0.0 0
M  V30 14 C -2.2007 1.0657 0.0 0
M  V30 15 C -2.8698 0.3225 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 10 12
M  V30 16 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Tryptophan

>  <Native SMILES>
NC(CC1=CNC2=CC=CC=C12)C(O)=O

>  <Native InChI>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1

>  <Native InChIKey>
QIVBCDIJIAJPQS-VIFPVBQESA-N

>  <Molecular Formula>
C11H12N2O2

>  <Monoisotopic Mass>
204.089878

>  <cLogP>
-1.5098

>  <cLogS>
-2.066

>  <Total Surface Area>
156.31

>  <Relative PSA>
0.35442

>  <Polar Surface Area>
79.11

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Indolyl carboxylic acids and derivatives

>  <Parent Level 1>
Indolyl carboxylic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Fructose
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 O 6.0621 0.0 0.0 0
M  V30 8 O 2.598 1.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Fructose

>  <Native SMILES>
OCC(O)C(O)C(O)C(=O)CO

>  <Native InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2

>  <Native InChIKey>
BJHIKXHVCXFQLS-UHFFFAOYSA-N

>  <Molecular Formula>
C6H12O6

>  <Monoisotopic Mass>
180.06339

>  <cLogP>
-3.177

>  <cLogS>
0.495

>  <Total Surface Area>
128.02

>  <Relative PSA>
0.6135

>  <Polar Surface Area>
118.22

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Monosaccharides

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
trans-Aconitic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 O 1.732 1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 O 4.3301 1.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
trans-Aconitic acid

>  <Native SMILES>
OC(=O)CC(=CC(O)=O)C(O)=O

>  <Native InChI>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)

>  <Native InChIKey>
GTZCVFVGUGFEME-UHFFFAOYSA-N

>  <Molecular Formula>
C6H6O6

>  <Monoisotopic Mass>
174.01644

>  <cLogP>
-1.1343

>  <cLogS>
-0.115

>  <Total Surface Area>
124.27

>  <Relative PSA>
0.63105

>  <Polar Surface Area>
111.9

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Tricarboxylic acids and derivatives

>  <Parent Level 1>
Tricarboxylic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Ergosterol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.9785 1.1542 0.0 0
M  V30 2 C 11.0004 0.9462 0.0 0
M  V30 3 C 10.6914 -0.0047 0.0 0
M  V30 4 C 10.3313 1.6894 0.0 0
M  V30 5 C 9.7132 -0.2126 0.0 0
M  V30 6 C 9.3531 1.4815 0.0 0
M  V30 7 C 9.4042 -1.1637 0.0 0
M  V30 8 C 9.0441 0.5304 0.0 0
M  V30 9 C 8.4261 -1.3716 0.0 0
M  V30 10 C 8.0659 0.3225 0.0 0
M  V30 11 C 8.375 1.2736 0.0 0
M  V30 12 C 7.7569 -0.6284 0.0 0
M  V30 13 C 7.3968 1.0657 0.0 0
M  V30 14 C 6.7788 -0.8364 0.0 0
M  V30 15 C 6.4187 0.8577 0.0 0
M  V30 16 C 6.1096 -0.0932 0.0 0
M  V30 17 C 6.2788 -1.7024 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 5.3665 0.5758 0.0 0
M  V30 20 C 5.3006 -1.4945 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 4.3301 1.0 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 1.732 -1.5 0.0 0
M  V30 28 C 0.866 1.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24 CFG=2
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 6 8
M  V30 30 1 10 12
M  V30 31 1 15 16
M  V30 32 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Ergosterol

>  <Native SMILES>
CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C

>  <Native InChI>
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3

>  <Native InChIKey>
DNVPQKQSNYMLRS-UHFFFAOYSA-N

>  <Molecular Formula>
C28H44O

>  <Monoisotopic Mass>
396.339215

>  <cLogP>
7.0441

>  <cLogS>
-5.907

>  <Total Surface Area>
319.97

>  <Relative PSA>
0.040941

>  <Polar Surface Area>
20.23

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Ergostane steroids

>  <Parent Level 1>
Ergosterols and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
3-Methylglutaric acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
3-Methylglutaric acid

>  <Native SMILES>
CC(CC(O)=O)CC(O)=O

>  <Native InChI>
InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)

>  <Native InChIKey>
XJMMNTGIMDZPMU-UHFFFAOYSA-N

>  <Molecular Formula>
C6H10O4

>  <Monoisotopic Mass>
146.05791

>  <cLogP>
0.0060999

>  <cLogS>
-0.904

>  <Total Surface Area>
113.98

>  <Relative PSA>
0.45868

>  <Polar Surface Area>
74.6

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acids and conjugates

>  <Parent Level 1>
Branched fatty acids

>  <Parent Level 2>
Methyl-branched fatty acids

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Choiestenone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.9785 1.1542 0.0 0
M  V30 2 C 11.0004 0.9462 0.0 0
M  V30 3 C 10.6914 -0.0047 0.0 0
M  V30 4 C 10.3313 1.6894 0.0 0
M  V30 5 C 9.7132 -0.2126 0.0 0
M  V30 6 C 9.3531 1.4815 0.0 0
M  V30 7 C 9.0441 0.5304 0.0 0
M  V30 8 C 9.4042 -1.1637 0.0 0
M  V30 9 C 8.0659 0.3225 0.0 0
M  V30 10 C 8.375 1.2736 0.0 0
M  V30 11 C 8.4261 -1.3716 0.0 0
M  V30 12 C 7.7569 -0.6284 0.0 0
M  V30 13 C 7.3968 1.0657 0.0 0
M  V30 14 C 6.7788 -0.8364 0.0 0
M  V30 15 C 6.4187 0.8577 0.0 0
M  V30 16 C 6.1096 -0.0932 0.0 0
M  V30 17 C 6.2788 -1.7024 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 5.3665 0.5758 0.0 0
M  V30 20 C 5.3006 -1.4945 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 4.3301 1.0 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.866 1.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 6 7
M  V30 29 1 11 12
M  V30 30 1 15 16
M  V30 31 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Choiestenone

>  <Native SMILES>
CC(C)CCCC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

>  <Native InChI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3

>  <Native InChIKey>
NYOXRYYXRWJDKP-UHFFFAOYSA-N

>  <Molecular Formula>
C27H44O

>  <Monoisotopic Mass>
384.339215

>  <cLogP>
7.3262

>  <cLogS>
-6.29

>  <Total Surface Area>
310.44

>  <Relative PSA>
0.042005

>  <Polar Surface Area>
17.07

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Cholestane steroids

>  <Parent Level 1>
Cholesterols and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Isoleuclne
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 N 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Isoleuclne

>  <Native SMILES>
CCC(C)C(N)C(O)=O

>  <Native InChI>
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)

>  <Native InChIKey>
AGPKZVBTJJNPAG-UHFFFAOYSA-N

>  <Molecular Formula>
C6H13NO2

>  <Monoisotopic Mass>
131.094629

>  <cLogP>
-1.864

>  <cLogS>
-1.106

>  <Total Surface Area>
109.4

>  <Relative PSA>
0.37852

>  <Polar Surface Area>
63.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Isoleucine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetylserotonin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0
M  V30 11 C -1.2225 0.8577 0.0 0
M  V30 12 N -1.0826 -1.7024 0.0 0
M  V30 13 C -2.5608 -0.6284 0.0 0
M  V30 14 C -2.2007 1.0657 0.0 0
M  V30 15 C -2.8698 0.3225 0.0 0
M  V30 16 O -2.5097 2.0167 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 10 12
M  V30 17 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Acetylserotonin

>  <Native SMILES>
CC(=O)NCCC1=CNC2=C1C=C(O)C=C2

>  <Native InChI>
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)

>  <Native InChIKey>
MVAWJSIDNICKHF-UHFFFAOYSA-N

>  <Molecular Formula>
C12H14N2O2

>  <Monoisotopic Mass>
218.105528

>  <cLogP>
1.1965

>  <cLogS>
-2.115

>  <Total Surface Area>
172.77

>  <Relative PSA>
0.29861

>  <Polar Surface Area>
65.12

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Hydroxyindoles

>  <Parent Level 1>
Hydroxyindoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Hypotaurine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 6 5 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0 CFG=2
M  V30 2 O 3.4641 -0.5 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3 CFG=1
M  V30 3 1 1 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Hypotaurine

>  <Native SMILES>
NCCS(O)=O

>  <Native InChI>
InChI=1S/C2H9NO2S/c3-1-2-6(4)5/h1-3,6H2,(H,4,5)

>  <Native InChIKey>
VVIUBCNYACGLLV-UHFFFAOYSA-N

>  <Molecular Formula>
C2H7NO2S

>  <Monoisotopic Mass>
109.019749

>  <cLogP>
-2.5046

>  <cLogS>
-0.177

>  <Total Surface Area>
78.61

>  <Relative PSA>
0.64992

>  <Polar Surface Area>
82.53

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Sulfinic acids and derivatives

>  <Subclass>
Sulfinic acids

>  <Parent Level 1>
Sulfinic acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
2-Oxoadipic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
2-Oxoadipic acid

>  <Native SMILES>
OC(=O)CCCC(=O)C(O)=O

>  <Native InChI>
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

>  <Native InChIKey>
FGSBNBBHOZHUBO-UHFFFAOYSA-N

>  <Molecular Formula>
C6H8O5

>  <Monoisotopic Mass>
160.037175

>  <cLogP>
-0.8108

>  <cLogS>
-0.666

>  <Total Surface Area>
120.73

>  <Relative PSA>
0.54104

>  <Polar Surface Area>
91.67

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Keto acids and derivatives

>  <Subclass>
Medium-chain keto acids and derivatives

>  <Parent Level 1>
Medium-chain keto acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
2,3-Dihydroxybenzoic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 O -1.299 1.5 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
2,3-Dihydroxybenzoic acid

>  <Native SMILES>
OC(=O)C1=CC=CC(O)=C1O

>  <Native InChI>
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)

>  <Native InChIKey>
GLDQAMYCGOIJDV-UHFFFAOYSA-N

>  <Molecular Formula>
C7H6O4

>  <Monoisotopic Mass>
154.02661

>  <cLogP>
0.4533

>  <cLogS>
-1.037

>  <Total Surface Area>
110.06

>  <Relative PSA>
0.47556

>  <Polar Surface Area>
77.76

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzoic acids and derivatives

>  <Parent Level 1>
Hydroxybenzoic acid derivatives

>  <Parent Level 2>
Salicylic acid and derivatives

>  <Parent Level 3>
Salicylic acids

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Kynurenic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 N -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C -3.8971 0.0 0.0 0
M  V30 11 O -1.299 -4.4999 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 C -5.1961 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 8 9
M  V30 15 2 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Kynurenic acid

>  <Native SMILES>
OC(=O)C1=NC2=C(C=CC=C2)C(O)=C1

>  <Native InChI>
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

>  <Native InChIKey>
HCZHHEIFKROPDY-UHFFFAOYSA-N

>  <Molecular Formula>
C10H7NO3

>  <Monoisotopic Mass>
189.042594

>  <cLogP>
0.9986

>  <cLogS>
-2.063

>  <Total Surface Area>
137.07

>  <Relative PSA>
0.36631

>  <Polar Surface Area>
70.42

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Quinolines and derivatives

>  <Subclass>
Quinoline carboxylic acids

>  <Parent Level 1>
Quinoline carboxylic acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Theanlne
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 5 N 5.1961 -1.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 2.598 1.0 0.0 0
M  V30 10 N 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Theanlne

>  <Native SMILES>
CCNC(=O)CCC(N)C(O)=O

>  <Native InChI>
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

>  <Native InChIKey>
DATAGRPVKZEWHA-YFKPBYRVSA-N

>  <Molecular Formula>
C7H14N2O3

>  <Monoisotopic Mass>
174.100443

>  <cLogP>
-2.9986

>  <cLogS>
-0.713

>  <Total Surface Area>
141.37

>  <Relative PSA>
0.46622

>  <Polar Surface Area>
92.42

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Glutamine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
4-Methoxymandelic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0 CFG=2
M  V30 5 O 1.299 1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 13 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
4-Methoxymandelic acid

>  <Native SMILES>
COC1=CC=C(C=C1)C(O)C(O)=O

>  <Native InChI>
InChI=1S/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/t8-/m1/s1

>  <Native InChIKey>
ITECRQOOEQWFPE-MRVPVSSYSA-N

>  <Molecular Formula>
C9H10O4

>  <Monoisotopic Mass>
182.05791

>  <cLogP>
0.0027

>  <cLogS>
-1.064

>  <Total Surface Area>
138.47

>  <Relative PSA>
0.3556

>  <Polar Surface Area>
66.76

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenol ethers

>  <Subclass>
Anisoles

>  <Parent Level 1>
Anisoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
alpha-Methylcinnamic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 3.8971 1.5 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
alpha-Methylcinnamic acid

>  <Native SMILES>
CC(=CC1=CC=CC=C1)C(=O)O

>  <Native InChI>
InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)

>  <Native InChIKey>
XNCRUNXWPDJHGV-UHFFFAOYSA-N

>  <Molecular Formula>
C10H10O2

>  <Monoisotopic Mass>
162.06808

>  <cLogP>
2.0803

>  <cLogS>
-2.123

>  <Total Surface Area>
134.33

>  <Relative PSA>
0.1946

>  <Polar Surface Area>
37.3

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Cinnamic acids and derivatives

>  <Subclass>
Cinnamic acids

>  <Parent Level 1>
Cinnamic acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetyllysine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 1.4999 0.0 0
M  V30 2 C 4.3301 0.9999 0.0 0
M  V30 3 O 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=1
M  V30 5 N 5.1961 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 6.9282 -0.5 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Acetyllysine

>  <Native SMILES>
CC(=O)NC(CCCCN)C(=O)O

>  <Native InChI>
InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

>  <Native InChIKey>
VEYYWZRYIYDQJM-ZETCQYMHSA-N

>  <Molecular Formula>
C8H16N2O3

>  <Monoisotopic Mass>
188.116093

>  <cLogP>
-2.5442

>  <cLogS>
-0.983

>  <Total Surface Area>
155.13

>  <Relative PSA>
0.42487

>  <Polar Surface Area>
92.42

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
N-acyl-alpha amino acids and derivatives

>  <Parent Level 4>
N-acyl-alpha amino acids

>  <Parent Level 5>


$$$$
Methyl stearate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 1.0 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 O 15.5884 -0.5 0.0 0
M  V30 4 C 13.8564 -0.5 0.0 0
M  V30 5 C 16.4544 0.0 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Methyl stearate

>  <Native SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC

>  <Native InChI>
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3

>  <Native InChIKey>
HPEUJPJOZXNMSJ-UHFFFAOYSA-N

>  <Molecular Formula>
C19H38O2

>  <Monoisotopic Mass>
298.28718

>  <cLogP>
7.3992

>  <cLogS>
-4.907

>  <Total Surface Area>
285.93

>  <Relative PSA>
0.080579

>  <Polar Surface Area>
26.3

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Fatty acid methyl esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
6-Aminocaproic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
6-Aminocaproic acid

>  <Native SMILES>
NCCCCCC(O)=O

>  <Native InChI>
InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)

>  <Native InChIKey>
SLXKOJJOQWFEFD-UHFFFAOYSA-N

>  <Molecular Formula>
C6H13NO2

>  <Monoisotopic Mass>
131.094629

>  <cLogP>
-1.5328

>  <cLogS>
-1.108

>  <Total Surface Area>
114.92

>  <Relative PSA>
0.36034

>  <Polar Surface Area>
63.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acids and conjugates

>  <Parent Level 1>
Medium-chain fatty acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Suberic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 O 6.9282 -1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Suberic acid

>  <Native SMILES>
OC(=O)CCCCCCC(O)=O

>  <Native InChI>
InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

>  <Native InChIKey>
TYFQFVWCELRYAO-UHFFFAOYSA-N

>  <Molecular Formula>
C8H14O4

>  <Monoisotopic Mass>
174.08921

>  <cLogP>
1.151

>  <cLogS>
-1.554

>  <Total Surface Area>
144.26

>  <Relative PSA>
0.3624

>  <Polar Surface Area>
74.6

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acids and conjugates

>  <Parent Level 1>
Medium-chain fatty acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
5-Methylcytidine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.4902 -2.4544 0.0 0
M  V30 2 C 4.897 -1.5408 0.0 0
M  V30 3 N 5.8915 -1.4363 0.0 0
M  V30 4 N 4.3092 -0.7318 0.0 0
M  V30 5 C 6.2982 -0.5228 0.0 0
M  V30 6 C 4.7159 0.1816 0.0 0
M  V30 7 C 3.3147 -0.8364 0.0 0
M  V30 8 N 7.2928 -0.4182 0.0 0
M  V30 9 C 5.7105 0.2861 0.0 0
M  V30 10 O 2.6455 -0.0932 0.0 0
M  V30 11 C 2.8147 -1.7024 0.0 0
M  V30 12 C 6.1172 1.1997 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 3.2214 -2.6159 0.0 0
M  V30 15 C 1.8365 -1.4945 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 1.0934 -2.1636 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 6 9
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
5-Methylcytidine

>  <Native SMILES>
CC1=CN(C2OC(CO)C(O)C2O)C(=O)N=C1N

>  <Native InChI>
InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)

>  <Native InChIKey>
ZAYHVCMSTBRABG-UHFFFAOYSA-N

>  <Molecular Formula>
C10H15N3O5

>  <Monoisotopic Mass>
257.101172

>  <cLogP>
-2.5944

>  <cLogS>
-0.855

>  <Total Surface Area>
175.82

>  <Relative PSA>
0.52707

>  <Polar Surface Area>
128.61

>  <Kingdom>
Organic compounds

>  <Superclass>
Nucleosides, nucleotides, and analogues

>  <Class>
Pyrimidine nucleosides

>  <Subclass>


>  <Parent Level 1>
Pyrimidine nucleosides

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Fumarlc acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 0.866 1.0 0.0 0
M  V30 8 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Fumarlc acid

>  <Native SMILES>
OC(=O)C=CC(O)=O

>  <Native InChI>
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)

>  <Native InChIKey>
VZCYOOQTPOCHFL-UHFFFAOYSA-N

>  <Molecular Formula>
C4H4O4

>  <Monoisotopic Mass>
116.01096

>  <cLogP>
-0.9188

>  <cLogS>
-0.246

>  <Total Surface Area>
88.2

>  <Relative PSA>
0.59274

>  <Polar Surface Area>
74.6

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Dicarboxylic acids and derivatives

>  <Parent Level 1>
Dicarboxylic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
IsocItric acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 3.4641 1.4999 0.0 0
M  V30 10 O 1.732 1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
IsocItric acid

>  <Native SMILES>
OC(C(CC(O)=O)C(O)=O)C(O)=O

>  <Native InChI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)

>  <Native InChIKey>
ODBLHEXUDAPZAU-UHFFFAOYSA-N

>  <Molecular Formula>
C6H8O7

>  <Monoisotopic Mass>
192.027005

>  <cLogP>
-2.292

>  <cLogS>
0.02

>  <Total Surface Area>
130.91

>  <Relative PSA>
0.69911

>  <Polar Surface Area>
132.13

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Tricarboxylic acids and derivatives

>  <Parent Level 1>
Tricarboxylic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Urea
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 4 3 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 N 0.866 1.0 0.0 0
M  V30 4 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Urea

>  <Native SMILES>
NC(N)=O

>  <Native InChI>
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)

>  <Native InChIKey>
XSQUKJJJFZCRTK-UHFFFAOYSA-N

>  <Molecular Formula>
CH4N2O

>  <Monoisotopic Mass>
60.032363

>  <cLogP>
-1.3194

>  <cLogS>
-0.798

>  <Total Surface Area>
48.29

>  <Relative PSA>
0.90246

>  <Polar Surface Area>
69.11

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic carbonic acids and derivatives

>  <Subclass>
Ureas

>  <Parent Level 1>
Ureas

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Guanoslne
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8365 -1.4945 0.0 0
M  V30 2 C 2.8147 -1.7024 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 N 3.2214 -2.6159 0.0 0
M  V30 5 C 3.3147 -0.8364 0.0 0
M  V30 6 C 2.6455 -0.0932 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 2.7214 -3.482 0.0 0
M  V30 9 C 4.1996 -2.8238 0.0 0
M  V30 10 O 4.3092 -0.7318 0.0 0
M  V30 11 O 2.8535 0.8848 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 N 1.7433 -3.6899 0.0 0
M  V30 14 C 3.3905 -4.2251 0.0 0
M  V30 15 N 4.3041 -3.8184 0.0 0
M  V30 16 C 1.4342 -4.6409 0.0 0
M  V30 17 C 3.0815 -5.1762 0.0 0
M  V30 18 N 2.1034 -5.3841 0.0 0
M  V30 19 N 0.4561 -4.8488 0.0 0
M  V30 20 O 3.7507 -5.9193 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 5 6
M  V30 21 1 14 15
M  V30 22 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Guanoslne

>  <Native SMILES>
NC1=NC2=C(N=CN2C2OC(CO)C(O)C2O)C(O)=N1

>  <Native InChI>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)

>  <Native InChIKey>
NYHBQMYGNKIUIF-UHFFFAOYSA-N

>  <Molecular Formula>
C10H13N5O5

>  <Monoisotopic Mass>
283.09167

>  <cLogP>
-1.7158

>  <cLogS>
-2.3

>  <Total Surface Area>
187.52

>  <Relative PSA>
0.62633

>  <Polar Surface Area>
159.77

>  <Kingdom>
Organic compounds

>  <Superclass>
Nucleosides, nucleotides, and analogues

>  <Class>
Purine nucleosides

>  <Subclass>


>  <Parent Level 1>
Purine nucleosides

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Histidine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0 CFG=1
M  V30 5 N 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 N -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0
M  V30 11 N -1.0826 -1.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Histidine

>  <Native SMILES>
NC(CC1=CN=CN1)C(O)=O

>  <Native InChI>
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

>  <Native InChIKey>
HNDVDQJCIGZPNO-YFKPBYRVSA-N

>  <Molecular Formula>
C6H9N3O2

>  <Monoisotopic Mass>
155.069477

>  <cLogP>
-3.5054

>  <cLogS>
-0.38

>  <Total Surface Area>
120.47

>  <Relative PSA>
0.55093

>  <Polar Surface Area>
92

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Histidine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Glycyleucine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.0 0.0 0
M  V30 2 C 3.4641 -1.5 0.0 0
M  V30 3 O 4.3301 -1.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -1.4999 0.0 0
M  V30 13 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Glycyleucine

>  <Native SMILES>
CC(C)CC(NC(=O)CN)C(O)=O

>  <Native InChI>
InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1

>  <Native InChIKey>
DKEXFJVMVGETOO-LURJTMIESA-N

>  <Molecular Formula>
C8H16N2O3

>  <Monoisotopic Mass>
188.116093

>  <cLogP>
-2.7803

>  <cLogS>
-0.873

>  <Total Surface Area>
152.37

>  <Relative PSA>
0.43257

>  <Polar Surface Area>
92.42

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Peptides

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetylalanine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=1
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Acetylalanine

>  <Native SMILES>
CC(NC(C)=O)C(O)=O

>  <Native InChI>
InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1

>  <Native InChIKey>
KTHDTJVBEPMMGL-VKHMYHEASA-N

>  <Molecular Formula>
C5H9NO3

>  <Monoisotopic Mass>
131.058244

>  <cLogP>
-0.8561

>  <cLogS>
-0.604

>  <Total Surface Area>
103.83

>  <Relative PSA>
0.48772

>  <Polar Surface Area>
66.4

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
N-acyl-alpha amino acids and derivatives

>  <Parent Level 4>
N-acyl-alpha amino acids

>  <Parent Level 5>
N-acyl-L-alpha-amino acids

$$$$
3,4-Dihydroxybenzeneacetic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
3,4-Dihydroxybenzeneacetic acid

>  <Native SMILES>
OC(=O)CC1=CC(O)=C(O)C=C1

>  <Native InChI>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

>  <Native InChIKey>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Molecular Formula>
C8H8O4

>  <Monoisotopic Mass>
168.04226

>  <cLogP>
0.4514

>  <cLogS>
-1.002

>  <Total Surface Area>
123.82

>  <Relative PSA>
0.42271

>  <Polar Surface Area>
77.76

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenols

>  <Subclass>
Benzenediols

>  <Parent Level 1>
Catechols

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Deoxycholic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.598 0.0 0.0 0
M  V30 2 C -1.732 -0.5 0.0 0
M  V30 3 O -1.732 -1.5 0.0 0
M  V30 4 C -0.866 0.0 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 1.732 -0.4999 0.0 0
M  V30 9 C 1.675 1.5877 0.0 0
M  V30 10 C 0.057 1.5877 0.0 0
M  V30 11 C 2.6531 1.3798 0.0 0
M  V30 12 C 1.366 2.5388 0.0 0
M  V30 13 C 1.8829 0.6096 0.0 0
M  V30 14 C 0.366 2.5388 0.0 0
M  V30 15 O 2.9622 0.4288 0.0 0
M  V30 16 C 3.3223 2.123 0.0 0
M  V30 17 C 2.0351 3.2819 0.0 0
M  V30 18 C 3.0133 3.074 0.0 0
M  V30 19 C 1.7261 4.233 0.0 0
M  V30 20 C 3.6824 3.8172 0.0 0
M  V30 21 C 2.3952 4.9761 0.0 0
M  V30 22 C 3.3734 4.7682 0.0 0
M  V30 23 C 4.6605 3.6093 0.0 0
M  V30 24 C 3.9914 2.8661 0.0 0
M  V30 25 C 4.0425 5.5114 0.0 0
M  V30 26 C 5.3297 4.3524 0.0 0
M  V30 27 C 5.0206 5.3035 0.0 0
M  V30 28 O 5.6898 6.0466 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 12 14
M  V30 29 1 17 18
M  V30 30 1 21 22
M  V30 31 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Deoxycholic acid

>  <Native SMILES>
CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

>  <Native InChI>
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)

>  <Native InChIKey>
KXGVEGMKQFWNSR-UHFFFAOYSA-N

>  <Molecular Formula>
C24H40O4

>  <Monoisotopic Mass>
392.29266

>  <cLogP>
4.0315

>  <cLogS>
-4.879

>  <Total Surface Area>
291.5

>  <Relative PSA>
0.17955

>  <Polar Surface Area>
77.76

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Bile acids, alcohols and derivatives

>  <Parent Level 1>
Hydroxy bile acids, alcohols and derivatives

>  <Parent Level 2>
Dihydroxy bile acids, alcohols and derivatives

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Indole-3-acetamide
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.3703 -0.1398 0.0 0
M  V30 7 C -0.1567 -2.2417 0.0 0
M  V30 8 C -2.374 -1.2546 0.0 0
M  V30 9 C -1.8338 1.2866 0.0 0
M  V30 10 N -1.624 -2.5536 0.0 0
M  V30 11 C -3.8412 -0.9427 0.0 0
M  V30 12 C -3.301 1.5985 0.0 0
M  V30 13 C -4.3047 0.4838 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 8 10
M  V30 14 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Indole-3-acetamide

>  <Native SMILES>
NC(=O)CC1=CNC2=CC=CC=C12

>  <Native InChI>
InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)

>  <Native InChIKey>
ZOAMBXDOGPRZLP-UHFFFAOYSA-N

>  <Molecular Formula>
C10H10N2O

>  <Monoisotopic Mass>
174.079313

>  <cLogP>
0.7844

>  <cLogS>
-2.195

>  <Total Surface Area>
137.46

>  <Relative PSA>
0.30773

>  <Polar Surface Area>
58.88

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Indoles

>  <Parent Level 1>
3-alkylindoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Lithochollc acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 1.675 1.5877 0.0 0
M  V30 10 C 0.057 1.5877 0.0 0
M  V30 11 C 1.366 2.5388 0.0 0
M  V30 12 C 2.6531 1.3798 0.0 0
M  V30 13 C 1.8829 0.6096 0.0 0
M  V30 14 C 0.366 2.5388 0.0 0
M  V30 15 C 2.0351 3.2819 0.0 0
M  V30 16 C 3.3223 2.123 0.0 0
M  V30 17 C 3.0133 3.074 0.0 0
M  V30 18 C 1.7261 4.233 0.0 0
M  V30 19 C 3.6824 3.8172 0.0 0
M  V30 20 C 2.3952 4.9761 0.0 0
M  V30 21 C 3.3734 4.7682 0.0 0
M  V30 22 C 4.6605 3.6093 0.0 0
M  V30 23 C 3.9914 2.8661 0.0 0
M  V30 24 C 4.0425 5.5114 0.0 0
M  V30 25 C 5.3297 4.3524 0.0 0
M  V30 26 C 5.0206 5.3035 0.0 0
M  V30 27 O 5.6898 6.0466 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 11 14
M  V30 28 1 16 17
M  V30 29 1 20 21
M  V30 30 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Lithochollc acid

>  <Native SMILES>
CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

>  <Native InChI>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)

>  <Native InChIKey>
SMEROWZSTRWXGI-UHFFFAOYSA-N

>  <Molecular Formula>
C24H40O3

>  <Monoisotopic Mass>
376.297745

>  <cLogP>
4.8836

>  <cLogS>
-5.278

>  <Total Surface Area>
286.41

>  <Relative PSA>
0.13701

>  <Polar Surface Area>
57.53

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Bile acids, alcohols and derivatives

>  <Parent Level 1>
Hydroxy bile acids, alcohols and derivatives

>  <Parent Level 2>
Monohydroxy bile acids, alcohols and derivatives

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Tetradecanedioic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 0.0 0.0 0
M  V30 2 C 12.1243 -0.5 0.0 0
M  V30 3 O 12.1243 -1.5 0.0 0
M  V30 4 C 11.2583 0.0 0.0 0
M  V30 5 C 10.3923 -0.5 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Tetradecanedioic acid

>  <Native SMILES>
OC(=O)CCCCCCCCCCCCC(O)=O

>  <Native InChI>
InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)

>  <Native InChIKey>
HQHCYKULIHKCEB-UHFFFAOYSA-N

>  <Molecular Formula>
C14H26O4

>  <Monoisotopic Mass>
258.18311

>  <cLogP>
3.8774

>  <cLogS>
-3.174

>  <Total Surface Area>
226.82

>  <Relative PSA>
0.23049

>  <Polar Surface Area>
74.6

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acids and conjugates

>  <Parent Level 1>
Long-chain fatty acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Phosphoserine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 O 5.1961 0.4999 0.0 0
M  V30 5 O 3.8301 0.866 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0 CFG=2
M  V30 8 N 1.732 -1.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=3
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Phosphoserine

>  <Native SMILES>
NC(COP(O)(O)=O)C(O)=O

>  <Native InChI>
InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

>  <Native InChIKey>
BZQFBWGGLXLEPQ-REOHCLBHSA-N

>  <Molecular Formula>
C3H8NO6P

>  <Monoisotopic Mass>
185.008926

>  <cLogP>
-7.1616

>  <cLogS>
1.681

>  <Total Surface Area>
118.85

>  <Relative PSA>
0.79621

>  <Polar Surface Area>
139.89

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acids

>  <Parent Level 4>
L-alpha-amino acids

>  <Parent Level 5>


$$$$
Malic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=1
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Malic acid

>  <Native SMILES>
OC(CC(O)=O)C(O)=O

>  <Native InChI>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

>  <Native InChIKey>
BJEPYKJPYRNKOW-REOHCLBHSA-N

>  <Molecular Formula>
C4H6O5

>  <Monoisotopic Mass>
134.021525

>  <cLogP>
-1.6884

>  <cLogS>
-0.075

>  <Total Surface Area>
94.31

>  <Relative PSA>
0.69325

>  <Polar Surface Area>
94.83

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Hydroxy acids and derivatives

>  <Subclass>
Beta hydroxy acids and derivatives

>  <Parent Level 1>
Beta hydroxy acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Uracil
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 N -1.299 0.0 0.0 0
M  V30 4 N 0.0 -2.25 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 -2.9999 0.0 0
M  V30 7 C -2.598 -2.2499 0.0 0
M  V30 8 O -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Uracil

>  <Native SMILES>
O=C1CC=NC(=O)N1

>  <Native InChI>
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h2H,1H2,(H,6,7,8)

>  <Native InChIKey>
SGLPRIIINMCHCW-UHFFFAOYSA-N

>  <Molecular Formula>
C4H4N2O2

>  <Monoisotopic Mass>
112.027278

>  <cLogP>
-0.6577

>  <cLogS>
-1.307

>  <Total Surface Area>
85.48

>  <Relative PSA>
0.57382

>  <Polar Surface Area>
58.53

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Diazines

>  <Subclass>
Pyrimidines and pyrimidine derivatives

>  <Parent Level 1>
Pyrimidones

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Adenosine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.8365 -1.4945 0.0 0
M  V30 2 C 2.8147 -1.7024 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 N 3.2214 -2.6159 0.0 0
M  V30 5 C 3.3147 -0.8364 0.0 0
M  V30 6 C 2.6455 -0.0932 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 2.7214 -3.482 0.0 0
M  V30 9 C 4.1996 -2.8238 0.0 0
M  V30 10 O 4.3092 -0.7318 0.0 0
M  V30 11 O 2.8535 0.8848 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 N 1.7433 -3.6899 0.0 0
M  V30 14 C 3.3905 -4.2251 0.0 0
M  V30 15 N 4.3041 -3.8184 0.0 0
M  V30 16 C 1.4342 -4.6409 0.0 0
M  V30 17 C 3.0815 -5.1762 0.0 0
M  V30 18 N 2.1034 -5.3841 0.0 0
M  V30 19 N 3.7507 -5.9193 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 5 6
M  V30 20 1 14 15
M  V30 21 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Adenosine

>  <Native SMILES>
NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1

>  <Native InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)

>  <Native InChIKey>
OIRDTQYFTABQOQ-UHFFFAOYSA-N

>  <Molecular Formula>
C10H13N5O4

>  <Monoisotopic Mass>
267.096755

>  <cLogP>
-1.7396

>  <cLogS>
-2.325

>  <Total Surface Area>
181.17

>  <Relative PSA>
0.57598

>  <Polar Surface Area>
139.54

>  <Kingdom>
Organic compounds

>  <Superclass>
Nucleosides, nucleotides, and analogues

>  <Class>
Purine nucleosides

>  <Subclass>


>  <Parent Level 1>
Purine nucleosides

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetylglutamine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.0 0.0 0
M  V30 2 C 3.4641 -1.5 0.0 0
M  V30 3 O 4.3301 -1.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -1.4999 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Acetylglutamine

>  <Native SMILES>
CC(=O)NC(CCC(N)=O)C(O)=O

>  <Native InChI>
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

>  <Native InChIKey>
KSMRODHGGIIXDV-YFKPBYRVSA-N

>  <Molecular Formula>
C7H12N2O4

>  <Monoisotopic Mass>
188.079708

>  <cLogP>
-1.6214

>  <cLogS>
-0.695

>  <Total Surface Area>
145.36

>  <Relative PSA>
0.54313

>  <Polar Surface Area>
109.49

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Glutamine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
gamma-Aminobutyric acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 7 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
gamma-Aminobutyric acid

>  <Native SMILES>
NCCCC(O)=O

>  <Native InChI>
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

>  <Native InChIKey>
BTCSSZJGUNDROE-UHFFFAOYSA-N

>  <Molecular Formula>
C4H9NO2

>  <Monoisotopic Mass>
103.063329

>  <cLogP>
-2.4416

>  <cLogS>
-0.568

>  <Total Surface Area>
87.4

>  <Relative PSA>
0.4738

>  <Polar Surface Area>
63.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Gamma amino acids and derivatives

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Sarcosine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 6 5 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 N 0.866 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Sarcosine

>  <Native SMILES>
CNCC(O)=O

>  <Native InChI>
InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)

>  <Native InChIKey>
FSYKKLYZXJSNPZ-UHFFFAOYSA-N

>  <Molecular Formula>
C3H7NO2

>  <Monoisotopic Mass>
89.047679

>  <cLogP>
-2.6632

>  <cLogS>
0.056

>  <Total Surface Area>
75.08

>  <Relative PSA>
0.5008

>  <Polar Surface Area>
49.33

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acids

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
2-Methylmalonic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 O 0.866 1.0 0.0 0
M  V30 8 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
2-Methylmalonic acid

>  <Native SMILES>
CC(C(O)=O)C(O)=O

>  <Native InChI>
InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)

>  <Native InChIKey>
ZIYVHBGGAOATLY-UHFFFAOYSA-N

>  <Molecular Formula>
C4H6O4

>  <Monoisotopic Mass>
118.02661

>  <cLogP>
-0.9027

>  <cLogS>
-0.364

>  <Total Surface Area>
86.46

>  <Relative PSA>
0.60467

>  <Polar Surface Area>
74.6

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Dicarboxylic acids and derivatives

>  <Parent Level 1>
Dicarboxylic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Pyroglutamic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3092 -0.7318 0.0 0
M  V30 2 C 3.3147 -0.8364 0.0 0
M  V30 3 N 2.6455 -0.0932 0.0 0
M  V30 4 C 2.8147 -1.7024 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0 CFG=1
M  V30 6 C 1.8365 -1.4945 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3
M  V30 5 1 4 6
M  V30 6 1 5 7 CFG=1
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 5 6
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Pyroglutamic acid

>  <Native SMILES>
OC(=O)C1CCC(=O)N1

>  <Native InChI>
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1

>  <Native InChIKey>
ODHCTXKNWHHXJC-GSVOUGTGSA-N

>  <Molecular Formula>
C5H7NO3

>  <Monoisotopic Mass>
129.042594

>  <cLogP>
-1.1153

>  <cLogS>
-0.69

>  <Total Surface Area>
93.33

>  <Relative PSA>
0.54259

>  <Polar Surface Area>
66.4

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Proline and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetylaspartic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 O 1.732 1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=1
M  V30 5 N 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Acetylaspartic acid

>  <Native SMILES>
CC(=O)NC(CC(O)=O)C(O)=O

>  <Native InChI>
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

>  <Native InChIKey>
OTCCIMWXFLJLIA-BYPYZUCNSA-N

>  <Molecular Formula>
C6H9NO5

>  <Monoisotopic Mass>
175.048074

>  <cLogP>
-1.678

>  <cLogS>
-0.349

>  <Total Surface Area>
129.43

>  <Relative PSA>
0.59322

>  <Polar Surface Area>
103.7

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Aspartic acid and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Taurine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 7 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 3.4641 0.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Taurine

>  <Native SMILES>
NCCS(O)(=O)=O

>  <Native InChI>
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

>  <Native InChIKey>
XOAAWQZATWQOTB-UHFFFAOYSA-N

>  <Molecular Formula>
C2H7NO3S

>  <Monoisotopic Mass>
125.014664

>  <cLogP>
-4.3744

>  <cLogS>
0.223

>  <Total Surface Area>
84.47

>  <Relative PSA>
0.6742

>  <Polar Surface Area>
88.77

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic sulfonic acids and derivatives

>  <Subclass>
Organosulfonic acids and derivatives

>  <Parent Level 1>
Organosulfonic acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Citric acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 O 1.732 1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 O 2.598 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 O 4.3301 1.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Citric acid

>  <Native SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O

>  <Native InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

>  <Native InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

>  <Molecular Formula>
C6H8O7

>  <Monoisotopic Mass>
192.027005

>  <cLogP>
-2.1297

>  <cLogS>
0.071

>  <Total Surface Area>
130.08

>  <Relative PSA>
0.70357

>  <Polar Surface Area>
132.13

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Tricarboxylic acids and derivatives

>  <Parent Level 1>
Tricarboxylic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Orotic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 N -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 O -3.8971 0.0 0.0 0
M  V30 10 N -2.598 -2.2499 0.0 0
M  V30 11 O -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Orotic acid

>  <Native SMILES>
OC(=O)C1=CC(O)=NC(O)=N1

>  <Native InChI>
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

>  <Native InChIKey>
PXQPEWDEAKTCGB-UHFFFAOYSA-N

>  <Molecular Formula>
C5H4N2O4

>  <Monoisotopic Mass>
156.017108

>  <cLogP>
-0.6758

>  <cLogS>
-0.853

>  <Total Surface Area>
107.58

>  <Relative PSA>
0.69046

>  <Polar Surface Area>
103.54

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Diazines

>  <Subclass>
Pyrimidines and pyrimidine derivatives

>  <Parent Level 1>
Pyrimidinecarboxylic acids and derivatives

>  <Parent Level 2>
Pyrimidinecarboxylic acids

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Sebacic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 O 8.6602 -1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Sebacic acid

>  <Native SMILES>
OC(=O)CCCCCCCCC(O)=O

>  <Native InChI>
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

>  <Native InChIKey>
CXMXRPHRNRROMY-UHFFFAOYSA-N

>  <Molecular Formula>
C10H18O4

>  <Monoisotopic Mass>
202.12051

>  <cLogP>
2.0598

>  <cLogS>
-2.094

>  <Total Surface Area>
171.78

>  <Relative PSA>
0.30434

>  <Polar Surface Area>
74.6

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acids and conjugates

>  <Parent Level 1>
Medium-chain fatty acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
ArgInine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 5 N 5.1961 -1.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 N 0.866 1.0 0.0 0
M  V30 12 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
ArgInine

>  <Native SMILES>
NC(CCCNC(N)=N)C(O)=O

>  <Native InChI>
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1

>  <Native InChIKey>
ODKSFYDXXFIFQN-BYPYZUCNSA-N

>  <Molecular Formula>
C6H14N4O2

>  <Monoisotopic Mass>
174.111676

>  <cLogP>
-3.4377

>  <cLogS>
-0.156

>  <Total Surface Area>
140.19

>  <Relative PSA>
0.59733

>  <Polar Surface Area>
125.22

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acids

>  <Parent Level 4>
L-alpha-amino acids

>  <Parent Level 5>


$$$$
Maltotriose
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 3.4641 -0.4999 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 0.866 0.9999 0.0 0
M  V30 9 O 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 O 4.3301 -1.9999 0.0 0
M  V30 12 O 4.3301 1.0 0.0 0
M  V30 13 C 1.732 1.4999 0.0 0
M  V30 14 C 0.0 1.5 0.0 0
M  V30 15 O 2.598 -2.9999 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 O 2.598 0.9999 0.0 0
M  V30 18 C 1.732 2.4999 0.0 0
M  V30 19 O 0.0 2.5 0.0 0
M  V30 20 C -0.866 1.0 0.0 0
M  V30 21 O 5.1961 -0.4999 0.0 0
M  V30 22 C 6.0621 -1.9999 0.0 0
M  V30 23 O 2.598 2.9999 0.0 0
M  V30 24 C 0.866 2.9999 0.0 0
M  V30 25 O -0.866 0.0 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 O 6.0621 -2.9999 0.0 0
M  V30 28 C 6.9282 -1.4999 0.0 0
M  V30 29 O 0.866 4.0 0.0 0
M  V30 30 C 6.9282 -0.4999 0.0 0
M  V30 31 C 6.0621 1.0 0.0 0
M  V30 32 O 7.7942 -1.9999 0.0 0
M  V30 33 O 7.7942 0.0 0.0 0
M  V30 34 O 6.9282 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 6 10
M  V30 35 1 19 24
M  V30 36 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Maltotriose

>  <Native SMILES>
OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(O)OC3CO)OC2CO)C(O)C(O)C1O

>  <Native InChI>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2

>  <Native InChIKey>
FYGDTMLNYKFZSV-UHFFFAOYSA-N

>  <Molecular Formula>
C18H32O16

>  <Monoisotopic Mass>
504.16904

>  <cLogP>
-6.295

>  <cLogS>
0.851

>  <Total Surface Area>
321.63

>  <Relative PSA>
0.60349

>  <Polar Surface Area>
268.68

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Oligosaccharides

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Threonic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 O 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Threonic acid

>  <Native SMILES>
OCC(O)C(O)C(O)=O

>  <Native InChI>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)

>  <Native InChIKey>
JPIJQSOTBSSVTP-UHFFFAOYSA-N

>  <Molecular Formula>
C4H8O5

>  <Monoisotopic Mass>
136.037175

>  <cLogP>
-2.3606

>  <cLogS>
0.306

>  <Total Surface Area>
95.41

>  <Relative PSA>
0.68588

>  <Polar Surface Area>
97.99

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Sugar acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Threonine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 N 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Threonine

>  <Native SMILES>
CC(O)C(N)C(O)=O

>  <Native InChI>
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)

>  <Native InChIKey>
AYFVYJQAPQTCCC-UHFFFAOYSA-N

>  <Molecular Formula>
C4H9NO3

>  <Monoisotopic Mass>
119.058244

>  <cLogP>
-3.5585

>  <cLogS>
-0.277

>  <Total Surface Area>
89.73

>  <Relative PSA>
0.60749

>  <Polar Surface Area>
83.55

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acids

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Hydroxyproline
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 N -0.9135 -0.0932 0.0 0
M  V30 6 C -0.1045 -1.4945 0.0 0
M  V30 7 C -1.5826 -0.8364 0.0 0
M  V30 8 C -1.0826 -1.7024 0.0 0
M  V30 9 O -1.4894 -2.6159 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Hydroxyproline

>  <Native SMILES>
OC1CNC(C1)C(O)=O

>  <Native InChI>
InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)

>  <Native InChIKey>
PMMYEEVYMWASQN-UHFFFAOYSA-N

>  <Molecular Formula>
C5H9NO3

>  <Monoisotopic Mass>
131.058244

>  <cLogP>
-3.4646

>  <cLogS>
-0.309

>  <Total Surface Area>
94.43

>  <Relative PSA>
0.53691

>  <Polar Surface Area>
69.56

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Proline and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Cystine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 S 3.4641 -0.5 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 N 6.0621 0.9999 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 N 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 7.7942 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Cystine

>  <Native SMILES>
NC(CSSCC(N)C(O)=O)C(O)=O

>  <Native InChI>
InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)

>  <Native InChIKey>
LEVWYRKDKASIDU-UHFFFAOYSA-N

>  <Molecular Formula>
C6H12N2O4S2

>  <Monoisotopic Mass>
240.023848

>  <cLogP>
-5.5478

>  <cLogS>
-1.132

>  <Total Surface Area>
166.24

>  <Relative PSA>
0.70861

>  <Polar Surface Area>
177.24

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Cysteine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Norieucine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 5 N 3.4641 -1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Norieucine

>  <Native SMILES>
CCCCC(N)C(O)=O

>  <Native InChI>
InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1

>  <Native InChIKey>
LRQKBLKVPFOOQJ-YFKPBYRVSA-N

>  <Molecular Formula>
C6H13NO2

>  <Monoisotopic Mass>
131.094629

>  <cLogP>
-1.6279

>  <cLogS>
-1.216

>  <Total Surface Area>
112.16

>  <Relative PSA>
0.3692

>  <Polar Surface Area>
63.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acids

>  <Parent Level 4>
L-alpha-amino acids

>  <Parent Level 5>


$$$$
Creatinine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 N -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0
M  V30 5 C -1.5826 -0.8364 0.0 0
M  V30 6 N -1.0826 -1.7024 0.0 0
M  V30 7 N -2.5771 -0.7318 0.0 0
M  V30 8 C -1.4894 -2.6159 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 1 5 6
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Creatinine

>  <Native SMILES>
CN1CC(=O)NC1=N

>  <Native InChI>
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

>  <Native InChIKey>
DDRJAANPRJIHGJ-UHFFFAOYSA-N

>  <Molecular Formula>
C4H7N3O

>  <Monoisotopic Mass>
113.058912

>  <cLogP>
-1.2618

>  <cLogS>
0.424

>  <Total Surface Area>
85.84

>  <Relative PSA>
0.5085

>  <Polar Surface Area>
56.19

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Cysteine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 7 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0 CFG=2
M  V30 4 N 1.732 -1.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 O 0.866 1.0 0.0 0
M  V30 7 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 2
M  V30 3 1 3 4 CFG=3
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Cysteine

>  <Native SMILES>
NC(CS)C(O)=O

>  <Native InChI>
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

>  <Native InChIKey>
XUJNEKJLAYXESH-REOHCLBHSA-N

>  <Molecular Formula>
C3H7NO2S

>  <Monoisotopic Mass>
121.019749

>  <cLogP>
-3.0583

>  <cLogS>
-1.063

>  <Total Surface Area>
88.24

>  <Relative PSA>
0.72552

>  <Polar Surface Area>
102.12

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Cysteine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Ferullc acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 3.8971 1.5 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 O -3.8971 0.0 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Ferullc acid

>  <Native SMILES>
COC1=C(O)C=CC(C=CC(O)=O)=C1

>  <Native InChI>
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)

>  <Native InChIKey>
KSEBMYQBYZTDHS-UHFFFAOYSA-N

>  <Molecular Formula>
C10H10O4

>  <Monoisotopic Mass>
194.05791

>  <cLogP>
1.0582

>  <cLogS>
-1.721

>  <Total Surface Area>
152.47

>  <Relative PSA>
0.32295

>  <Polar Surface Area>
66.76

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Cinnamic acids and derivatives

>  <Subclass>
Hydroxycinnamic acids and derivatives

>  <Parent Level 1>
Hydroxycinnamic acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Glutaric acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Glutaric acid

>  <Native SMILES>
OC(=O)CCCC(O)=O

>  <Native InChI>
InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)

>  <Native InChIKey>
JFCQEDHGNNZCLN-UHFFFAOYSA-N

>  <Molecular Formula>
C5H8O4

>  <Monoisotopic Mass>
132.04226

>  <cLogP>
-0.2122

>  <cLogS>
-0.744

>  <Total Surface Area>
102.98

>  <Relative PSA>
0.50767

>  <Polar Surface Area>
74.6

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Dicarboxylic acids and derivatives

>  <Parent Level 1>
Dicarboxylic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Methionine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0 CFG=2
M  V30 6 N 1.732 -1.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 4
M  V30 5 1 5 6 CFG=3
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Methionine

>  <Native SMILES>
CSCCC(N)C(O)=O

>  <Native InChI>
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

>  <Native InChIKey>
FFEARJCKVFRZRR-BYPYZUCNSA-N

>  <Molecular Formula>
C5H11NO2S

>  <Monoisotopic Mass>
149.051049

>  <cLogP>
-2.3875

>  <cLogS>
-1.051

>  <Total Surface Area>
115.89

>  <Relative PSA>
0.50824

>  <Polar Surface Area>
88.62

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Methionine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
beta-Alanine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 6 5 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
beta-Alanine

>  <Native SMILES>
NCCC(O)=O

>  <Native InChI>
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

>  <Native InChIKey>
UCMIRNVEIXFBKS-UHFFFAOYSA-N

>  <Molecular Formula>
C3H7NO2

>  <Monoisotopic Mass>
89.047679

>  <cLogP>
-2.896

>  <cLogS>
-0.298

>  <Total Surface Area>
73.64

>  <Relative PSA>
0.56233

>  <Polar Surface Area>
63.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Beta amino acids and derivatives

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetylmethlonlne
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0 CFG=2
M  V30 6 N 1.732 -0.5 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 3.4641 1.4999 0.0 0
M  V30 10 O 1.732 1.5 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 4
M  V30 5 1 5 6 CFG=3
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Acetylmethlonlne

>  <Native SMILES>
CSCCC(NC(C)=O)C(O)=O

>  <Native InChI>
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1

>  <Native InChIKey>
XUYPXLNMDZIRQH-LURJTMIESA-N

>  <Molecular Formula>
C7H13NO3S

>  <Monoisotopic Mass>
191.061614

>  <cLogP>
-0.2525

>  <cLogS>
-1.249

>  <Total Surface Area>
148.84

>  <Relative PSA>
0.45774

>  <Polar Surface Area>
91.7

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Methionine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Proline
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0 CFG=1
M  V30 5 N -0.9135 -0.0932 0.0 0
M  V30 6 C -0.1045 -1.4945 0.0 0
M  V30 7 C -1.5826 -0.8364 0.0 0
M  V30 8 C -1.0826 -1.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Proline

>  <Native SMILES>
OC(=O)C1CCCN1

>  <Native InChI>
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

>  <Native InChIKey>
ONIBWKKTOPOVIA-BYPYZUCNSA-N

>  <Molecular Formula>
C5H9NO2

>  <Monoisotopic Mass>
115.063329

>  <cLogP>
-2.6125

>  <cLogS>
-0.708

>  <Total Surface Area>
89.34

>  <Relative PSA>
0.42086

>  <Polar Surface Area>
49.33

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Proline and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Lysine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=1
M  V30 5 N 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Lysine

>  <Native SMILES>
NCCCCC(N)C(O)=O

>  <Native InChI>
InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

>  <Native InChIKey>
KDXKERNSBIXSRK-YFKPBYRVSA-N

>  <Molecular Formula>
C6H14N2O2

>  <Monoisotopic Mass>
146.105528

>  <cLogP>
-4.6792

>  <cLogS>
-0.785

>  <Total Surface Area>
122.18

>  <Relative PSA>
0.46391

>  <Polar Surface Area>
89.34

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acids

>  <Parent Level 4>
L-alpha-amino acids

>  <Parent Level 5>


$$$$
Vallne
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0 CFG=1
M  V30 5 N 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Vallne

>  <Native SMILES>
CC(C)C(N)C(O)=O

>  <Native InChI>
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

>  <Native InChIKey>
KZSNJWFQEVHDMF-BYPYZUCNSA-N

>  <Molecular Formula>
C5H11NO2

>  <Monoisotopic Mass>
117.078979

>  <cLogP>
-2.3184

>  <cLogS>
-0.836

>  <Total Surface Area>
95.64

>  <Relative PSA>
0.43298

>  <Polar Surface Area>
63.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Valine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Tyrosine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 3.8971 1.5 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0 CFG=1
M  V30 5 N 2.598 -2.25 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Tyrosine

>  <Native SMILES>
NC(CC1=CC=C(O)C=C1)C(O)=O

>  <Native InChI>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

>  <Native InChIKey>
OUYCCCASQSFEME-QMMMGPOBSA-N

>  <Molecular Formula>
C9H11NO3

>  <Monoisotopic Mass>
181.073894

>  <cLogP>
-1.8949

>  <cLogS>
-1.245

>  <Total Surface Area>
138.49

>  <Relative PSA>
0.3936

>  <Polar Surface Area>
83.55

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Tyrosine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Glucuro-3,6-lactone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 O -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0
M  V30 5 C -1.5826 -0.8364 0.0 0
M  V30 6 O 0.6386 -2.1636 0.0 0
M  V30 7 C -1.0826 -1.7024 0.0 0
M  V30 8 C -2.5608 -1.0443 0.0 0
M  V30 9 O -1.7518 -2.4455 0.0 0
M  V30 10 O -3.3039 -0.3751 0.0 0
M  V30 11 C -2.6653 -2.0388 0.0 0
M  V30 12 O -3.5313 -2.5388 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 5 7
M  V30 13 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Glucuro-3,6-lactone

>  <Native SMILES>
OC1OC2C(O)C(=O)OC2C1O

>  <Native InChI>
InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H

>  <Native InChIKey>
OGLCQHRZUSEXNB-UHFFFAOYSA-N

>  <Molecular Formula>
C6H8O6

>  <Monoisotopic Mass>
176.03209

>  <cLogP>
-2.5407

>  <cLogS>
-0.212

>  <Total Surface Area>
105.8

>  <Relative PSA>
0.68374

>  <Polar Surface Area>
96.22

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Furofurans

>  <Subclass>
Isosorbides

>  <Parent Level 1>
Isosorbides

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Sucrose
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 3.4641 -0.4999 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 O 4.3301 -1.9999 0.0 0
M  V30 12 O 4.3301 1.0 0.0 0
M  V30 13 O -0.1045 -1.4945 0.0 0
M  V30 14 C -0.9135 -0.0932 0.0 0
M  V30 15 C -0.0523 0.4986 0.0 0
M  V30 16 O 2.598 -2.9999 0.0 0
M  V30 17 C -1.0826 -1.7024 0.0 0
M  V30 18 O -1.1214 0.8848 0.0 0
M  V30 19 C -1.5826 -0.8364 0.0 0
M  V30 20 O 0.7863 1.0432 0.0 0
M  V30 21 C -1.4894 -2.6159 0.0 0
M  V30 22 O -2.5771 -0.7318 0.0 0
M  V30 23 O -2.4839 -2.7205 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 10 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 6 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Sucrose

>  <Native SMILES>
OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

>  <Native InChI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2

>  <Native InChIKey>
CZMRCDWAGMRECN-UHFFFAOYSA-N

>  <Molecular Formula>
C12H22O11

>  <Monoisotopic Mass>
342.116215

>  <cLogP>
-4.6102

>  <cLogS>
0.682

>  <Total Surface Area>
218.99

>  <Relative PSA>
0.61555

>  <Polar Surface Area>
189.53

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Glycosyl compounds

>  <Parent Level 2>
O-glycosyl compounds

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Itaconic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Itaconic acid

>  <Native SMILES>
OC(=O)CC(=C)C(O)=O

>  <Native InChI>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

>  <Native InChIKey>
LVHBHZANLOWSRM-UHFFFAOYSA-N

>  <Molecular Formula>
C5H6O4

>  <Monoisotopic Mass>
130.02661

>  <cLogP>
-0.2457

>  <cLogS>
-0.537

>  <Total Surface Area>
98.21

>  <Relative PSA>
0.53233

>  <Polar Surface Area>
74.6

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acids and conjugates

>  <Parent Level 1>
Branched fatty acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Shiklmic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 O -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 O -1.299 -4.4999 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Shiklmic acid

>  <Native SMILES>
OC1CC(=CC(O)C1O)C(O)=O

>  <Native InChI>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)

>  <Native InChIKey>
JXOHGGNKMLTUBP-UHFFFAOYSA-N

>  <Molecular Formula>
C7H10O5

>  <Monoisotopic Mass>
174.052825

>  <cLogP>
-1.6158

>  <cLogS>
-0.324

>  <Total Surface Area>
119.12

>  <Relative PSA>
0.54936

>  <Polar Surface Area>
97.99

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Alcohols and polyols

>  <Parent Level 1>
Cyclic alcohols and derivatives

>  <Parent Level 2>
Cyclitols and derivatives

>  <Parent Level 3>
Shikimic acids and derivatves

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Epinephrine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0 CFG=1
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 N 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 9 7
M  V30 9 1 9 10 CFG=3
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 7 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Epinephrine

>  <Native SMILES>
CNCC(O)C1=CC(O)=C(O)C=C1

>  <Native InChI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

>  <Native InChIKey>
UCTWMZQNUQWSLP-VIFPVBQESA-N

>  <Molecular Formula>
C9H13NO3

>  <Monoisotopic Mass>
183.089544

>  <cLogP>
-0.3154

>  <cLogS>
-0.464

>  <Total Surface Area>
142.29

>  <Relative PSA>
0.35674

>  <Polar Surface Area>
72.72

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenols

>  <Subclass>
Benzenediols

>  <Parent Level 1>
Catechols

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Tryptophol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.866 0.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.9135 -0.0932 0.0 0
M  V30 6 C -0.1045 -1.4945 0.0 0
M  V30 7 C -1.5826 -0.8364 0.0 0
M  V30 8 C -1.2225 0.8577 0.0 0
M  V30 9 N -1.0826 -1.7024 0.0 0
M  V30 10 C -2.5608 -0.6284 0.0 0
M  V30 11 C -2.2007 1.0657 0.0 0
M  V30 12 C -2.8698 0.3225 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 7 9
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Tryptophol

>  <Native SMILES>
OCCC1=CNC2=CC=CC=C12

>  <Native InChI>
InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2

>  <Native InChIKey>
MBBOMCVGYCRMEA-UHFFFAOYSA-N

>  <Molecular Formula>
C10H11NO

>  <Monoisotopic Mass>
161.084064

>  <cLogP>
1.5318

>  <cLogS>
-2.137

>  <Total Surface Area>
131.3

>  <Relative PSA>
0.20632

>  <Polar Surface Area>
36.02

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Indoles

>  <Parent Level 1>
3-alkylindoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Ascorbic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.0874 2.1159 0.0 0
M  V30 2 C 3.6807 1.2024 0.0 0
M  V30 3 O 2.7026 0.9945 0.0 0
M  V30 4 C 4.1807 0.3364 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 O 5.1752 0.2318 0.0 0
M  V30 7 C 3.5116 -0.4067 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 3.7195 -1.3848 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 5 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Ascorbic acid

>  <Native SMILES>
OCC(O)C1OC(=O)C(=O)C1O

>  <Native InChI>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2

>  <Native InChIKey>
KRGQEOSDQHTZMX-UHFFFAOYSA-N

>  <Molecular Formula>
C6H8O6

>  <Monoisotopic Mass>
176.03209

>  <cLogP>
-2.7501

>  <cLogS>
0.032

>  <Total Surface Area>
115.81

>  <Relative PSA>
0.65089

>  <Polar Surface Area>
104.06

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Lactones

>  <Subclass>
Gamma butyrolactones

>  <Parent Level 1>
Gamma butyrolactones

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
3-Chlorotyrosine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 -4.5 0.0 0
M  V30 2 C 6.4951 -3.0 0.0 0
M  V30 3 C 7.7942 -2.25 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 O 9.0932 -3.0 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0 CFG=2
M  V30 11 N 2.598 -2.25 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 O 1.299 1.5 0.0 0
M  V30 14 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 10 9
M  V30 10 1 10 11 CFG=3
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 7 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
3-Chlorotyrosine

>  <Native SMILES>
C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O

>  <Native InChI>
InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

>  <Native InChIKey>
ACWBBAGYTKWBCD-ZETCQYMHSA-N

>  <Molecular Formula>
C9H10NO3Cl

>  <Monoisotopic Mass>
215.034921

>  <cLogP>
-1.2889

>  <cLogS>
-1.981

>  <Total Surface Area>
153.91

>  <Relative PSA>
0.35417

>  <Polar Surface Area>
83.55

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Tyrosine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetylproline
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0 CFG=1
M  V30 5 N -0.9135 -0.0932 0.0 0
M  V30 6 C -0.1045 -1.4945 0.0 0
M  V30 7 C -1.1214 0.8848 0.0 0
M  V30 8 C -1.5826 -0.8364 0.0 0
M  V30 9 C -1.0826 -1.7024 0.0 0
M  V30 10 O -0.3783 1.554 0.0 0
M  V30 11 C -2.0725 1.1939 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Acetylproline

>  <Native SMILES>
CC(=O)N1CCCC1C(O)=O

>  <Native InChI>
InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1

>  <Native InChIKey>
GNMSLDIYJOSUSW-LURJTMIESA-N

>  <Molecular Formula>
C7H11NO3

>  <Monoisotopic Mass>
157.073894

>  <cLogP>
-0.2395

>  <cLogS>
-0.628

>  <Total Surface Area>
118.19

>  <Relative PSA>
0.36154

>  <Polar Surface Area>
57.61

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Proline and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Vanillic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 O -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 C -5.1961 -0.7499 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Vanillic acid

>  <Native SMILES>
COC1=CC(=CC=C1O)C(O)=O

>  <Native InChI>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

>  <Native InChIKey>
WKOLLVMJNQIZCI-UHFFFAOYSA-N

>  <Molecular Formula>
C8H8O4

>  <Monoisotopic Mass>
168.04226

>  <cLogP>
0.729

>  <cLogS>
-1.351

>  <Total Surface Area>
125.97

>  <Relative PSA>
0.39089

>  <Polar Surface Area>
66.76

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzoic acids and derivatives

>  <Parent Level 1>
Methoxybenzoic acids and derivatives

>  <Parent Level 2>
M-methoxybenzoic acids and derivatives

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Homoserine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=1
M  V30 5 N 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Homoserine

>  <Native SMILES>
NC(CCO)C(O)=O

>  <Native InChI>
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

>  <Native InChIKey>
UKAUYVFTDYCKQA-VKHMYHEASA-N

>  <Molecular Formula>
C4H9NO3

>  <Monoisotopic Mass>
119.058244

>  <cLogP>
-3.4634

>  <cLogS>
-0.169

>  <Total Surface Area>
92.49

>  <Relative PSA>
0.58936

>  <Polar Surface Area>
83.55

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acids

>  <Parent Level 4>
L-alpha-amino acids

>  <Parent Level 5>


$$$$
Homogentisic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 O -1.299 1.5 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Homogentisic acid

>  <Native SMILES>
OC(=O)CC1=C(O)C=CC(O)=C1

>  <Native InChI>
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

>  <Native InChIKey>
IGMNYECMUMZDDF-UHFFFAOYSA-N

>  <Molecular Formula>
C8H8O4

>  <Monoisotopic Mass>
168.04226

>  <cLogP>
0.4514

>  <cLogS>
-1.002

>  <Total Surface Area>
123.82

>  <Relative PSA>
0.42271

>  <Polar Surface Area>
77.76

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylacetic acids

>  <Parent Level 1>
2(hydroxyphenyl)acetic acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Homocysteine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0 CFG=2
M  V30 5 N 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 0.866 1.0 0.0 0
M  V30 8 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 4 3
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Homocysteine

>  <Native SMILES>
C(CS)C(C(=O)O)N

>  <Native InChI>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

>  <Native InChIKey>
FFFHZYDWPBMWHY-VKHMYHEASA-N

>  <Molecular Formula>
C4H9NO2S

>  <Monoisotopic Mass>
135.035399

>  <cLogP>
-2.6039

>  <cLogS>
-1.333

>  <Total Surface Area>
102

>  <Relative PSA>
0.62765

>  <Polar Surface Area>
102.12

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acids

>  <Parent Level 4>
L-alpha-amino acids

>  <Parent Level 5>


$$$$
Spermine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 N 11.2583 0.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 N 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Spermine

>  <Native SMILES>
NCCCNCCCCNCCCN

>  <Native InChI>
InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2

>  <Native InChIKey>
PFNFFQXMRSDOHW-UHFFFAOYSA-N

>  <Molecular Formula>
C10H26N4

>  <Monoisotopic Mass>
202.215746

>  <cLogP>
-0.9876

>  <cLogS>
-0.772

>  <Total Surface Area>
191.06

>  <Relative PSA>
0.27981

>  <Polar Surface Area>
76.1

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic nitrogen compounds

>  <Class>
Organonitrogen compounds

>  <Subclass>
Amines

>  <Parent Level 1>
Secondary amines

>  <Parent Level 2>
Dialkylamines

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Citraconic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Citraconic acid

>  <Native SMILES>
CC(=CC(O)=O)C(O)=O

>  <Native InChI>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)

>  <Native InChIKey>
HNEGQIOMVPPMNR-UHFFFAOYSA-N

>  <Molecular Formula>
C5H6O4

>  <Monoisotopic Mass>
130.02661

>  <cLogP>
-0.3124

>  <cLogS>
-0.37

>  <Total Surface Area>
98.67

>  <Relative PSA>
0.52985

>  <Polar Surface Area>
74.6

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acids and conjugates

>  <Parent Level 1>
Branched fatty acids

>  <Parent Level 2>
Methyl-branched fatty acids

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Stigmasterol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.9785 1.1542 0.0 0
M  V30 2 C 11.0004 0.9462 0.0 0
M  V30 3 C 10.6914 -0.0047 0.0 0
M  V30 4 C 10.3313 1.6894 0.0 0
M  V30 5 C 9.7132 -0.2126 0.0 0
M  V30 6 C 9.3531 1.4815 0.0 0
M  V30 7 C 9.4042 -1.1637 0.0 0
M  V30 8 C 9.0441 0.5304 0.0 0
M  V30 9 C 8.4261 -1.3716 0.0 0
M  V30 10 C 8.0659 0.3225 0.0 0
M  V30 11 C 8.375 1.2736 0.0 0
M  V30 12 C 7.7569 -0.6284 0.0 0
M  V30 13 C 7.3968 1.0657 0.0 0
M  V30 14 C 6.7788 -0.8364 0.0 0
M  V30 15 C 6.4187 0.8577 0.0 0
M  V30 16 C 6.1096 -0.0932 0.0 0
M  V30 17 C 6.2788 -1.7024 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 5.3665 0.5758 0.0 0
M  V30 20 C 5.3006 -1.4945 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 4.3301 1.0 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.866 -2.0 0.0 0
M  V30 29 C 2.598 -1.9999 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24 CFG=2
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 6 8
M  V30 31 1 10 12
M  V30 32 1 15 16
M  V30 33 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Stigmasterol

>  <Native SMILES>
CCC(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

>  <Native InChI>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3

>  <Native InChIKey>
HCXVJBMSMIARIN-UHFFFAOYSA-N

>  <Molecular Formula>
C29H48O

>  <Monoisotopic Mass>
412.370515

>  <cLogP>
7.603

>  <cLogS>
-6.441

>  <Total Surface Area>
335.28

>  <Relative PSA>
0.039072

>  <Polar Surface Area>
20.23

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Stigmastanes and derivatives

>  <Parent Level 1>
Stigmastanes and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Caffeine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8464 5.7715 0.0 0
M  V30 2 C 2.3828 4.3449 0.0 0
M  V30 3 N 0.9156 4.033 0.0 0
M  V30 4 N 3.3865 3.2302 0.0 0
M  V30 5 C 0.4521 2.6065 0.0 0
M  V30 6 C -0.088 5.1478 0.0 0
M  V30 7 C 2.923 1.8036 0.0 0
M  V30 8 C 4.8537 3.5421 0.0 0
M  V30 9 O -1.015 2.2946 0.0 0
M  V30 10 C 1.4558 1.4917 0.0 0
M  V30 11 N 3.673 0.5046 0.0 0
M  V30 12 N 1.299 0.0 0.0 0
M  V30 13 C 2.6693 -0.6101 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 2 7 10
M  V30 15 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Caffeine

>  <Native SMILES>
CN1C=NC2=C1C(=O)N(C)C(=O)N2C

>  <Native InChI>
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

>  <Native InChIKey>
RYYVLZVUVIJVGH-UHFFFAOYSA-N

>  <Molecular Formula>
C8H10N4O2

>  <Monoisotopic Mass>
194.080376

>  <cLogP>
-0.1784

>  <cLogS>
-1.144

>  <Total Surface Area>
140.6

>  <Relative PSA>
0.36287

>  <Polar Surface Area>
58.44

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Imidazopyrimidines

>  <Subclass>
Purines and purine derivatives

>  <Parent Level 1>
Xanthines

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Myo-inositol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 O -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 O 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 O -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 O -1.299 -4.4999 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Myo-inositol

>  <Native SMILES>
OC1C(O)C(O)C(O)C(O)C1O

>  <Native InChI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H

>  <Native InChIKey>
CDAISMWEOUEBRE-UHFFFAOYSA-N

>  <Molecular Formula>
C6H12O6

>  <Monoisotopic Mass>
180.06339

>  <cLogP>
-3.0606

>  <cLogS>
0.244

>  <Total Surface Area>
113.1

>  <Relative PSA>
0.69496

>  <Polar Surface Area>
121.38

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Alcohols and polyols

>  <Parent Level 1>
Secondary alcohols

>  <Parent Level 2>
Cyclohexanols

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Cotinine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 N -1.3703 -0.1398 0.0 0
M  V30 4 C -0.1567 -2.2417 0.0 0
M  V30 5 C -2.374 -1.2546 0.0 0 CFG=1
M  V30 6 C -1.6821 1.3273 0.0 0
M  V30 7 C -1.624 -2.5536 0.0 0
M  V30 8 C -3.8657 -1.0978 0.0 0
M  V30 9 C -4.4759 0.2724 0.0 0
M  V30 10 C -4.7474 -2.3113 0.0 0
M  V30 11 N -5.9676 0.4292 0.0 0
M  V30 12 C -6.2392 -2.1545 0.0 0
M  V30 13 C -6.8493 -0.7842 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8 CFG=1
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 5 7
M  V30 14 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Cotinine

>  <Native SMILES>
CN1C(CCC1=O)C1=CN=CC=C1

>  <Native InChI>
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m1/s1

>  <Native InChIKey>
UIKROCXWUNQSPJ-SECBINFHSA-N

>  <Molecular Formula>
C10H12N2O

>  <Monoisotopic Mass>
176.094963

>  <cLogP>
0.6045

>  <cLogS>
-0.774

>  <Total Surface Area>
138.85

>  <Relative PSA>
0.19849

>  <Polar Surface Area>
33.2

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Pyridines and derivatives

>  <Subclass>
Pyrrolidinylpyridines

>  <Parent Level 1>
Pyrrolidinylpyridines

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Progesterone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.7717 1.7313 0.0 0
M  V30 2 C 11.3045 1.4194 0.0 0
M  V30 3 C 10.8409 -0.0071 0.0 0
M  V30 4 C 10.3008 2.5341 0.0 0
M  V30 5 C 9.3737 -0.319 0.0 0
M  V30 6 C 8.8335 2.2222 0.0 0
M  V30 7 C 8.37 0.7957 0.0 0
M  V30 8 C 8.9102 -1.7455 0.0 0
M  V30 9 C 6.9028 0.4838 0.0 0
M  V30 10 C 7.3663 1.9104 0.0 0
M  V30 11 C 7.443 -2.0574 0.0 0
M  V30 12 C 6.4393 -0.9427 0.0 0
M  V30 13 C 5.8991 1.5985 0.0 0
M  V30 14 C 4.972 -1.2546 0.0 0
M  V30 15 C 4.4319 1.2866 0.0 0
M  V30 16 C 3.9683 -0.1398 0.0 0
M  V30 17 C 4.222 -2.5536 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 2.8536 0.8638 0.0 0
M  V30 20 C 2.7548 -2.2417 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 O 1.299 1.5 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 6 7
M  V30 24 1 11 12
M  V30 25 1 15 16
M  V30 26 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Progesterone

>  <Native SMILES>
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

>  <Native InChI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3

>  <Native InChIKey>
RJKFOVLPORLFTN-UHFFFAOYSA-N

>  <Molecular Formula>
C21H30O2

>  <Monoisotopic Mass>
314.22458

>  <cLogP>
4.019

>  <cLogS>
-4.542

>  <Total Surface Area>
237.39

>  <Relative PSA>
0.10986

>  <Polar Surface Area>
34.14

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Pregnane steroids

>  <Parent Level 1>
Gluco/mineralocorticoids, progestogins and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetylphenylaianine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 O 5.1961 -2.25 0.0 0
M  V30 4 C 3.8971 0.0 0.0 0 CFG=1
M  V30 5 N 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 1.5 0.0 0
M  V30 7 C 2.598 -2.25 0.0 0
M  V30 8 C 2.598 2.25 0.0 0
M  V30 9 O 3.8971 -3.0 0.0 0
M  V30 10 C 1.299 -3.0 0.0 0
M  V30 11 C 2.598 3.75 0.0 0
M  V30 12 C 1.299 1.5 0.0 0
M  V30 13 C 1.299 4.5 0.0 0
M  V30 14 C 0.0 2.25 0.0 0
M  V30 15 C 0.0 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Acetylphenylaianine

>  <Native SMILES>
CC(=O)NC(CC1=CC=CC=C1)C(O)=O

>  <Native InChI>
InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

>  <Native InChIKey>
CBQJSKKFNMDLON-JTQLQIEISA-N

>  <Molecular Formula>
C11H13NO3

>  <Monoisotopic Mass>
207.089544

>  <cLogP>
0.5858

>  <cLogS>
-1.739

>  <Total Surface Area>
165.09

>  <Relative PSA>
0.30674

>  <Polar Surface Area>
66.4

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Phenylalanine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Uric acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.423 1.8036 0.0 0
M  V30 2 C 5.923 1.8036 0.0 0
M  V30 3 N 5.173 3.1026 0.0 0
M  V30 4 N 5.173 0.5046 0.0 0
M  V30 5 C 3.673 3.1026 0.0 0
M  V30 6 C 3.673 0.5046 0.0 0
M  V30 7 O 2.923 4.4017 0.0 0
M  V30 8 C 2.923 1.8036 0.0 0 CFG=2
M  V30 9 N 2.6693 -0.6101 0.0 0
M  V30 10 N 1.4558 1.4917 0.0 0
M  V30 11 C 1.299 0.0 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 8 5
M  V30 8 2 6 9
M  V30 9 1 8 10 CFG=3
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 6 8
M  V30 13 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Uric acid

>  <Native SMILES>
[H]N1C2C(=NC1=O)N([H])C(=O)N([H])C2=O

>  <Native InChI>
InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)/t1-/m1/s1

>  <Native InChIKey>
KLMXEVHMXUCFEP-PVQJCKRUSA-N

>  <Molecular Formula>
C5H4N4O3

>  <Monoisotopic Mass>
168.028341

>  <cLogP>
-2.1427

>  <cLogS>
-1.481

>  <Total Surface Area>
109.6

>  <Relative PSA>
0.77564

>  <Polar Surface Area>
99.66

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Imidazopyrimidines

>  <Subclass>
Purines and purine derivatives

>  <Parent Level 1>
Xanthines

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
2,3-Pyrldinedicarboxylic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 N -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 C 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 O 1.299 -4.5 0.0 0
M  V30 12 O 2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
2,3-Pyrldinedicarboxylic acid

>  <Native SMILES>
OC(=O)C1=C(N=CC=C1)C(O)=O

>  <Native InChI>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

>  <Native InChIKey>
GJAWHXHKYYXBSV-UHFFFAOYSA-N

>  <Molecular Formula>
C7H5NO4

>  <Monoisotopic Mass>
167.021859

>  <cLogP>
-0.3171

>  <cLogS>
-0.871

>  <Total Surface Area>
120.22

>  <Relative PSA>
0.52612

>  <Polar Surface Area>
87.49

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Pyridines and derivatives

>  <Subclass>
Pyridinecarboxylic acids and derivatives

>  <Parent Level 1>
Pyridinecarboxylic acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetyiglutamic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.0 0.0 0
M  V30 2 C 3.4641 -1.5 0.0 0
M  V30 3 O 4.3301 -1.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -1.4999 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Acetyiglutamic acid

>  <Native SMILES>
CC(=O)NC(CCC(O)=O)C(O)=O

>  <Native InChI>
InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1

>  <Native InChIKey>
RFMMMVDNIPUKGG-YFKPBYRVSA-N

>  <Molecular Formula>
C7H11NO5

>  <Monoisotopic Mass>
189.063724

>  <cLogP>
-1.2236

>  <cLogS>
-0.619

>  <Total Surface Area>
143.19

>  <Relative PSA>
0.53621

>  <Polar Surface Area>
103.7

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Glutamic acid and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Serotonin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1078 -2.5167 0.0 0
M  V30 2 C 4.7987 -1.5657 0.0 0
M  V30 3 C 3.8206 -1.3577 0.0 0
M  V30 4 C 5.4679 -0.8225 0.0 0
M  V30 5 C 3.5116 -0.4067 0.0 0
M  V30 6 C 5.1588 0.1284 0.0 0
M  V30 7 C 4.1807 0.3364 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 N 3.6807 1.2024 0.0 0
M  V30 10 C 2.7026 0.9945 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 6 7
M  V30 14 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Serotonin

>  <Native SMILES>
NCCC1=CNC2=CC=C(O)C=C12

>  <Native InChI>
InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2

>  <Native InChIKey>
QZAYGJVTTNCVMB-UHFFFAOYSA-N

>  <Molecular Formula>
C10H12N2O

>  <Monoisotopic Mass>
176.094963

>  <cLogP>
0.7883

>  <cLogS>
-1.917

>  <Total Surface Area>
139.82

>  <Relative PSA>
0.30296

>  <Polar Surface Area>
62.04

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Tryptamines and derivatives

>  <Parent Level 1>
Serotonins

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Xanthine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 N -0.866 0.0 0.0 0
M  V30 4 N 0.0 -1.4999 0.0 0
M  V30 5 C -1.732 -0.4999 0.0 0
M  V30 6 C -0.866 -1.9999 0.0 0
M  V30 7 O -2.598 0.0 0.0 0
M  V30 8 C -1.732 -1.4999 0.0 0
M  V30 9 N -1.0739 -2.9781 0.0 0
M  V30 10 N -2.4751 -2.1691 0.0 0
M  V30 11 C -2.0684 -3.0826 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 6 8
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Xanthine

>  <Native SMILES>
O=C1NC2=C(NC=N2)C(=O)N1

>  <Native InChI>
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

>  <Native InChIKey>
LRFVTYWOQMYALW-UHFFFAOYSA-N

>  <Molecular Formula>
C5H4N4O2

>  <Monoisotopic Mass>
152.033426

>  <cLogP>
-0.9224

>  <cLogS>
-1.867

>  <Total Surface Area>
106.51

>  <Relative PSA>
0.69439

>  <Polar Surface Area>
86.88

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Imidazopyrimidines

>  <Subclass>
Purines and purine derivatives

>  <Parent Level 1>
Xanthines

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Serine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 7 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0 CFG=1
M  V30 5 N 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Serine

>  <Native SMILES>
NC(CO)C(O)=O

>  <Native InChI>
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1

>  <Native InChIKey>
MTCFGRXMJLQNBG-REOHCLBHSA-N

>  <Molecular Formula>
C3H7NO3

>  <Monoisotopic Mass>
105.042594

>  <cLogP>
-3.9178

>  <cLogS>
0.101

>  <Total Surface Area>
78.73

>  <Relative PSA>
0.69237

>  <Polar Surface Area>
83.55

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Serine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Acetyltryptophan
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 4.3301 0.9999 0.0 0
M  V30 3 O 5.1961 1.4999 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0 CFG=1
M  V30 5 N 3.4641 2.4999 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 4.3301 2.9999 0.0 0
M  V30 8 C 1.732 1.5 0.0 0
M  V30 9 O 5.1961 2.4999 0.0 0
M  V30 10 C 4.3301 3.9999 0.0 0
M  V30 11 C 1.6275 2.4945 0.0 0
M  V30 12 C 0.8185 1.0932 0.0 0
M  V30 13 C 0.6493 2.7024 0.0 0
M  V30 14 C 2.2966 3.2376 0.0 0
M  V30 15 N 0.1493 1.8364 0.0 0
M  V30 16 C 0.3403 3.6534 0.0 0
M  V30 17 C 1.9876 4.1887 0.0 0
M  V30 18 C 1.0094 4.3966 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 13 15
M  V30 19 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Acetyltryptophan

>  <Native SMILES>
CC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

>  <Native InChI>
InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1

>  <Native InChIKey>
DZTHIGRZJZPRDV-LBPRGKRZSA-N

>  <Molecular Formula>
C13H14N2O3

>  <Monoisotopic Mass>
246.100443

>  <cLogP>
0.6252

>  <cLogS>
-2.264

>  <Total Surface Area>
189.26

>  <Relative PSA>
0.34149

>  <Polar Surface Area>
82.19

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
N-acyl-alpha amino acids and derivatives

>  <Parent Level 4>
N-acyl-alpha amino acids

>  <Parent Level 5>


$$$$
Tryptamine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 4.1807 0.3364 0.0 0
M  V30 2 C 3.6807 1.2024 0.0 0
M  V30 3 C 3.5116 -0.4067 0.0 0
M  V30 4 C 2.7026 0.9945 0.0 0
M  V30 5 C 3.9897 2.1534 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 2.0334 1.7376 0.0 0
M  V30 8 C 3.3206 2.8966 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 2.3424 2.6887 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 4 6
M  V30 13 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Tryptamine

>  <Native SMILES>
NCCC1=CNC2=CC=CC=C12

>  <Native InChI>
InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2

>  <Native InChIKey>
APJYDQYYACXCRM-UHFFFAOYSA-N

>  <Molecular Formula>
C10H12N2

>  <Monoisotopic Mass>
160.100048

>  <cLogP>
1.134

>  <cLogS>
-2.213

>  <Total Surface Area>
133.47

>  <Relative PSA>
0.21923

>  <Polar Surface Area>
41.81

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Tryptamines and derivatives

>  <Parent Level 1>
Tryptamines and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Estradiol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.4931 5.9671 0.0 0
M  V30 2 C 1.3886 4.9726 0.0 0
M  V30 3 C 2.1976 4.3848 0.0 0
M  V30 4 C 0.4751 4.5658 0.0 0
M  V30 5 C 2.0931 3.3903 0.0 0
M  V30 6 C 0.3705 3.5713 0.0 0
M  V30 7 C 1.1796 2.9835 0.0 0
M  V30 8 C 2.9021 2.8025 0.0 0
M  V30 9 C 1.075 1.989 0.0 0
M  V30 10 C 2.7976 1.8079 0.0 0
M  V30 11 C 1.884 1.4012 0.0 0
M  V30 12 C 0.1615 1.5823 0.0 0
M  V30 13 C 1.7795 0.4067 0.0 0
M  V30 14 C 0.057 0.5877 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 2.4487 -0.3364 0.0 0
M  V30 17 C 0.9705 -0.9945 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 1.9487 -1.2024 0.0 0
M  V30 20 O 0.2274 -1.6636 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 6 7
M  V30 21 1 10 11
M  V30 22 1 14 15
M  V30 23 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Estradiol

>  <Native SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2O

>  <Native InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3

>  <Native InChIKey>
VOXZDWNPVJITMN-UHFFFAOYSA-N

>  <Molecular Formula>
C18H24O2

>  <Monoisotopic Mass>
272.17763

>  <cLogP>
3.8766

>  <cLogS>
-4.02

>  <Total Surface Area>
200.69

>  <Relative PSA>
0.13055

>  <Polar Surface Area>
40.46

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Estrane steroids

>  <Parent Level 1>
Estrogens and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Kynurenine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 O 5.1961 -2.25 0.0 0
M  V30 4 C 3.8971 0.0 0.0 0 CFG=1
M  V30 5 N 3.8971 1.5 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 O 1.299 1.5 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.2499 0.0 0
M  V30 12 N -1.299 1.5 0.0 0
M  V30 13 C -2.598 -0.7499 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Kynurenine

>  <Native SMILES>
NC(CC(=O)C1=CC=CC=C1N)C(O)=O

>  <Native InChI>
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1

>  <Native InChIKey>
YGPSJZOEDVAXAB-QMMMGPOBSA-N

>  <Molecular Formula>
C10H12N2O3

>  <Monoisotopic Mass>
208.084793

>  <cLogP>
-2.6604

>  <cLogS>
-2.068

>  <Total Surface Area>
158.41

>  <Relative PSA>
0.44012

>  <Polar Surface Area>
106.41

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbonyl compounds

>  <Parent Level 1>
Ketones

>  <Parent Level 2>
Aryl ketones

>  <Parent Level 3>
Phenylketones

>  <Parent Level 4>
Alkyl-phenylketones

>  <Parent Level 5>


$$$$
Palmitic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 1.0 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 C 11.2583 0.0 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 C 8.6602 -0.5 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Palmitic acid

>  <Native SMILES>
CCCCCCCCCCCCCCCC(O)=O

>  <Native InChI>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

>  <Native InChIKey>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

>  <Molecular Formula>
C16H32O2

>  <Monoisotopic Mass>
256.24023

>  <cLogP>
6.0625

>  <cLogS>
-4.239

>  <Total Surface Area>
242.5

>  <Relative PSA>
0.10779

>  <Polar Surface Area>
37.3

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acids and conjugates

>  <Parent Level 1>
Long-chain fatty acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Dopamine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Dopamine

>  <Native SMILES>
NCCC1=CC(O)=C(O)C=C1

>  <Native InChI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

>  <Native InChIKey>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

>  <Molecular Formula>
C8H11NO2

>  <Monoisotopic Mass>
153.078979

>  <cLogP>
0.4032

>  <cLogS>
-1.096

>  <Total Surface Area>
122

>  <Relative PSA>
0.33992

>  <Polar Surface Area>
66.48

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenols

>  <Subclass>
Benzenediols

>  <Parent Level 1>
Catechols

>  <Parent Level 2>
Catecholamines and derivatives

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Estrone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.3703 -0.1398 0.0 0
M  V30 4 C -0.1567 -2.2417 0.0 0
M  V30 5 C -2.374 -1.2546 0.0 0
M  V30 6 C -1.8338 1.2866 0.0 0
M  V30 7 C -0.2556 0.8638 0.0 0
M  V30 8 C -1.624 -2.5536 0.0 0
M  V30 9 C -3.8412 -0.9427 0.0 0
M  V30 10 C -3.301 1.5985 0.0 0
M  V30 11 C -4.3047 0.4838 0.0 0
M  V30 12 C -4.8449 -2.0574 0.0 0
M  V30 13 C -5.7719 0.7957 0.0 0
M  V30 14 C -6.3121 -1.7455 0.0 0
M  V30 15 C -6.7756 -0.319 0.0 0
M  V30 16 C -6.2355 2.2222 0.0 0
M  V30 17 C -8.2428 -0.0071 0.0 0
M  V30 18 C -7.7027 2.5341 0.0 0
M  V30 19 C -8.7064 1.4194 0.0 0
M  V30 20 O -10.1736 1.7313 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 5 8
M  V30 21 1 10 11
M  V30 22 1 14 15
M  V30 23 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Estrone

>  <Native SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2=O

>  <Native InChI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3

>  <Native InChIKey>
DNXHEGUUPJUMQT-UHFFFAOYSA-N

>  <Molecular Formula>
C18H22O2

>  <Monoisotopic Mass>
270.16198

>  <cLogP>
4.0203

>  <cLogS>
-4.071

>  <Total Surface Area>
199.59

>  <Relative PSA>
0.13097

>  <Polar Surface Area>
37.3

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Estrane steroids

>  <Parent Level 1>
Estrogens and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
5-Hydroxyindole-3-acetic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.3703 -0.1398 0.0 0
M  V30 7 C -0.1567 -2.2417 0.0 0
M  V30 8 C -2.374 -1.2546 0.0 0
M  V30 9 C -1.8338 1.2866 0.0 0
M  V30 10 N -1.624 -2.5536 0.0 0
M  V30 11 C -3.8412 -0.9427 0.0 0
M  V30 12 C -3.301 1.5985 0.0 0
M  V30 13 C -4.3047 0.4838 0.0 0
M  V30 14 O -3.7645 3.0251 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 1 8 10
M  V30 15 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
5-Hydroxyindole-3-acetic acid

>  <Native SMILES>
OC(=O)CC1=CNC2=CC=C(O)C=C12

>  <Native InChI>
InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)

>  <Native InChIKey>
DUUGKQCEGZLZNO-UHFFFAOYSA-N

>  <Molecular Formula>
C10H9NO3

>  <Monoisotopic Mass>
191.058244

>  <cLogP>
0.8365

>  <cLogS>
-1.823

>  <Total Surface Area>
141.64

>  <Relative PSA>
0.37581

>  <Polar Surface Area>
73.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Indolyl carboxylic acids and derivatives

>  <Parent Level 1>
Indole-3-acetic acid derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Uridine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.1282 0.9906 0.0 0
M  V30 2 C 4.7159 0.1816 0.0 0
M  V30 3 N 4.3092 -0.7318 0.0 0
M  V30 4 N 5.7105 0.2861 0.0 0
M  V30 5 C 4.897 -1.5408 0.0 0
M  V30 6 C 3.3147 -0.8364 0.0 0
M  V30 7 C 6.2982 -0.5228 0.0 0
M  V30 8 C 5.8915 -1.4363 0.0 0
M  V30 9 O 2.6455 -0.0932 0.0 0
M  V30 10 C 2.8147 -1.7024 0.0 0
M  V30 11 O 7.2928 -0.4182 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 3.2214 -2.6159 0.0 0
M  V30 14 C 1.8365 -1.4945 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 1.0934 -2.1636 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 7 8
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Uridine

>  <Native SMILES>
OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O

>  <Native InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)

>  <Native InChIKey>
DRTQHJPVMGBUCF-UHFFFAOYSA-N

>  <Molecular Formula>
C9H12N2O6

>  <Monoisotopic Mass>
244.069538

>  <cLogP>
-2.5432

>  <cLogS>
-0.591

>  <Total Surface Area>
163.07

>  <Relative PSA>
0.5543

>  <Polar Surface Area>
119.33

>  <Kingdom>
Organic compounds

>  <Superclass>
Nucleosides, nucleotides, and analogues

>  <Class>
Pyrimidine nucleosides

>  <Subclass>


>  <Parent Level 1>
Pyrimidine nucleosides

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Norvallne
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=1
M  V30 5 N 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Norvallne

>  <Native SMILES>
CCCC(N)C(O)=O

>  <Native InChI>
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

>  <Native InChIKey>
SNDPXSYFESPGGJ-BYPYZUCNSA-N

>  <Molecular Formula>
C5H11NO2

>  <Monoisotopic Mass>
117.078979

>  <cLogP>
-2.0823

>  <cLogS>
-0.946

>  <Total Surface Area>
98.4

>  <Relative PSA>
0.42083

>  <Polar Surface Area>
63.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acids

>  <Parent Level 4>
L-alpha-amino acids

>  <Parent Level 5>


$$$$
Methyl 3-indolyacetate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.9135 -0.0932 0.0 0
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 C -1.5826 -0.8364 0.0 0
M  V30 10 C -1.2225 0.8577 0.0 0
M  V30 11 N -1.0826 -1.7024 0.0 0
M  V30 12 C -2.5608 -0.6284 0.0 0
M  V30 13 C -2.2007 1.0657 0.0 0
M  V30 14 C -2.8698 0.3225 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 2 12 14
M  V30 14 1 9 11
M  V30 15 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Methyl 3-indolyacetate

>  <Native SMILES>
COC(=O)CC1=CNC2=CC=CC=C12

>  <Native InChI>
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3

>  <Native InChIKey>
KTHADMDGDNYQRX-UHFFFAOYSA-N

>  <Molecular Formula>
C11H11NO2

>  <Monoisotopic Mass>
189.078979

>  <cLogP>
1.6101

>  <cLogS>
-2.247

>  <Total Surface Area>
151.2

>  <Relative PSA>
0.24491

>  <Polar Surface Area>
42.09

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Indolyl carboxylic acids and derivatives

>  <Parent Level 1>
Indole-3-acetic acid derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Phenylalanine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 3.8971 1.5 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0 CFG=1
M  V30 5 N 2.598 -2.25 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Phenylalanine

>  <Native SMILES>
NC(CC1=CC=CC=C1)C(O)=O

>  <Native InChI>
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

>  <Native InChIKey>
COLNVLDHVKWLRT-QMMMGPOBSA-N

>  <Molecular Formula>
C9H11NO2

>  <Monoisotopic Mass>
165.078979

>  <cLogP>
-1.5492

>  <cLogS>
-1.541

>  <Total Surface Area>
132.14

>  <Relative PSA>
0.31338

>  <Polar Surface Area>
63.32

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Phenylalanine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Homocitrulline
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 N 6.0621 0.0 0.0 0
M  V30 4 N 6.9282 -1.4999 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0 CFG=2
M  V30 10 N 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 9 8
M  V30 9 1 9 10 CFG=3
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Homocitrulline

>  <Native SMILES>
C(CCNC(=O)N)CC(C(=O)O)N

>  <Native InChI>
InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1

>  <Native InChIKey>
XIGSAGMEBXLVJJ-YFKPBYRVSA-N

>  <Molecular Formula>
C7H15N3O3

>  <Monoisotopic Mass>
189.111342

>  <cLogP>
-3.1667

>  <cLogS>
-1.246

>  <Total Surface Area>
151.39

>  <Relative PSA>
0.53623

>  <Polar Surface Area>
118.44

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acids

>  <Parent Level 4>
L-alpha-amino acids

>  <Parent Level 5>


$$$$
Acetylserine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=1
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 1.732 1.5 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Acetylserine

>  <Native SMILES>
CC(=O)NC(CO)C(O)=O

>  <Native InChI>
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1

>  <Native InChIKey>
JJIHLJJYMXLCOY-BYPYZUCNSA-N

>  <Molecular Formula>
C5H9NO4

>  <Monoisotopic Mass>
147.053159

>  <cLogP>
-1.7828

>  <cLogS>
-0.097

>  <Total Surface Area>
111.68

>  <Relative PSA>
0.57074

>  <Polar Surface Area>
86.63

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
N-acyl-alpha amino acids and derivatives

>  <Parent Level 4>
N-acyl-alpha amino acids

>  <Parent Level 5>
N-acyl-L-alpha-amino acids

$$$$
7-Dehydrocholesterol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.9785 1.1542 0.0 0
M  V30 2 C 11.0004 0.9462 0.0 0
M  V30 3 C 10.6914 -0.0047 0.0 0
M  V30 4 C 10.3313 1.6894 0.0 0
M  V30 5 C 9.7132 -0.2126 0.0 0
M  V30 6 C 9.3531 1.4815 0.0 0
M  V30 7 C 9.4042 -1.1637 0.0 0
M  V30 8 C 9.0441 0.5304 0.0 0
M  V30 9 C 8.4261 -1.3716 0.0 0
M  V30 10 C 8.0659 0.3225 0.0 0
M  V30 11 C 8.375 1.2736 0.0 0
M  V30 12 C 7.7569 -0.6284 0.0 0
M  V30 13 C 7.3968 1.0657 0.0 0
M  V30 14 C 6.7788 -0.8364 0.0 0
M  V30 15 C 6.4187 0.8577 0.0 0
M  V30 16 C 6.1096 -0.0932 0.0 0
M  V30 17 C 6.2788 -1.7024 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 5.3665 0.5758 0.0 0
M  V30 20 C 5.3006 -1.4945 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 4.3301 1.0 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.866 1.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 6 8
M  V30 29 1 10 12
M  V30 30 1 15 16
M  V30 31 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
7-Dehydrocholesterol

>  <Native SMILES>
CC(C)CCCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C

>  <Native InChI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3

>  <Native InChIKey>
UCTLRSWJYQTBFZ-UHFFFAOYSA-N

>  <Molecular Formula>
C27H44O

>  <Monoisotopic Mass>
384.339215

>  <cLogP>
7.078

>  <cLogS>
-5.975

>  <Total Surface Area>
309.99

>  <Relative PSA>
0.042259

>  <Polar Surface Area>
20.23

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Cholestane steroids

>  <Parent Level 1>
Cholesterols and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Galactose
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 O 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 O 3.4641 -1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 2.598 1.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Galactose

>  <Native SMILES>
OCC(O)C(O)C(O)C(O)C=O

>  <Native InChI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2

>  <Native InChIKey>
GZCGUPFRVQAUEE-UHFFFAOYSA-N

>  <Molecular Formula>
C6H12O6

>  <Monoisotopic Mass>
180.06339

>  <cLogP>
-3.3581

>  <cLogS>
0.331

>  <Total Surface Area>
128.55

>  <Relative PSA>
0.61097

>  <Polar Surface Area>
118.22

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbohydrates and carbohydrate conjugates

>  <Parent Level 1>
Monosaccharides

>  <Parent Level 2>
Hexoses

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
2-Deoxyglucose
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 O 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
2-Deoxyglucose

>  <Native SMILES>
C(C=O)C(C(C(CO)O)O)O

>  <Native InChI>
InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2

>  <Native InChIKey>
VRYALKFFQXWPIH-UHFFFAOYSA-N

>  <Molecular Formula>
C6H12O5

>  <Monoisotopic Mass>
164.068475

>  <cLogP>
-2.3363

>  <cLogS>
-0.068

>  <Total Surface Area>
123.46

>  <Relative PSA>
0.53005

>  <Polar Surface Area>
97.99

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty alcohols

>  <Parent Level 1>
Fatty alcohols

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Salicylic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 O -1.299 1.5 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Salicylic acid

>  <Native SMILES>
OC(=O)C1=C(O)C=CC=C1

>  <Native InChI>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

>  <Native InChIKey>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

>  <Molecular Formula>
C7H6O3

>  <Monoisotopic Mass>
138.031695

>  <cLogP>
0.799

>  <cLogS>
-1.333

>  <Total Surface Area>
103.71

>  <Relative PSA>
0.37836

>  <Polar Surface Area>
57.53

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzoic acids and derivatives

>  <Parent Level 1>
Hydroxybenzoic acid derivatives

>  <Parent Level 2>
Salicylic acid and derivatives

>  <Parent Level 3>
Salicylic acids

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Cytidine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.4902 -2.4544 0.0 0
M  V30 2 C 4.897 -1.5408 0.0 0
M  V30 3 N 5.8915 -1.4363 0.0 0
M  V30 4 N 4.3092 -0.7318 0.0 0
M  V30 5 C 6.2982 -0.5228 0.0 0
M  V30 6 C 4.7159 0.1816 0.0 0
M  V30 7 C 3.3147 -0.8364 0.0 0
M  V30 8 N 7.2928 -0.4182 0.0 0
M  V30 9 C 5.7105 0.2861 0.0 0
M  V30 10 O 2.6455 -0.0932 0.0 0
M  V30 11 C 2.8147 -1.7024 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 3.2214 -2.6159 0.0 0
M  V30 14 C 1.8365 -1.4945 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 1.0934 -2.1636 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 6 9
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Cytidine

>  <Native SMILES>
NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O

>  <Native InChI>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)

>  <Native InChIKey>
UHDGCWIWMRVCDJ-UHFFFAOYSA-N

>  <Molecular Formula>
C9H13N3O5

>  <Monoisotopic Mass>
243.085522

>  <cLogP>
-3.0346

>  <cLogS>
-0.731

>  <Total Surface Area>
165.35

>  <Relative PSA>
0.56045

>  <Polar Surface Area>
128.61

>  <Kingdom>
Organic compounds

>  <Superclass>
Nucleosides, nucleotides, and analogues

>  <Class>
Pyrimidine nucleosides

>  <Subclass>


>  <Parent Level 1>
Pyrimidine nucleosides

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Stearic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.5 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 O 14.7224 1.0 0.0 0
M  V30 4 C 13.8564 -0.5 0.0 0
M  V30 5 C 12.9903 0.0 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 8.6602 -0.5 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Stearic acid

>  <Native SMILES>
CCCCCCCCCCCCCCCCCC(O)=O

>  <Native InChI>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

>  <Native InChIKey>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

>  <Molecular Formula>
C18H36O2

>  <Monoisotopic Mass>
284.27153

>  <cLogP>
6.9713

>  <cLogS>
-4.779

>  <Total Surface Area>
270.02

>  <Relative PSA>
0.096808

>  <Polar Surface Area>
37.3

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acids and conjugates

>  <Parent Level 1>
Long-chain fatty acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Adenine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 0.866 1.0 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 C 1.732 1.5 0.0 0
M  V30 4 N 0.0 -0.5 0.0 0
M  V30 5 C 1.732 -0.4999 0.0 0
M  V30 6 N 2.598 1.0 0.0 0
M  V30 7 N 1.9399 -1.4781 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 2.9344 -1.5826 0.0 0
M  V30 10 N 3.3412 -0.6691 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 6 8
M  V30 11 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Adenine

>  <Native SMILES>
NC1=NC=NC2=C1N=CN2

>  <Native InChI>
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

>  <Native InChIKey>
GFFGJBXGBJISGV-UHFFFAOYSA-N

>  <Molecular Formula>
C5H5N5

>  <Monoisotopic Mass>
135.054495

>  <cLogP>
-0.347

>  <cLogS>
-2.269

>  <Total Surface Area>
102.23

>  <Relative PSA>
0.60814

>  <Polar Surface Area>
80.48

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Imidazopyrimidines

>  <Subclass>
Purines and purine derivatives

>  <Parent Level 1>
6-aminopurines

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Hippuric acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 C 5.1961 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Hippuric acid

>  <Native SMILES>
OC(=O)CNC(=O)C1=CC=CC=C1

>  <Native InChI>
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

>  <Native InChIKey>
QIAFMBKCNZACKA-UHFFFAOYSA-N

>  <Molecular Formula>
C9H9NO3

>  <Monoisotopic Mass>
179.058244

>  <cLogP>
0.2284

>  <cLogS>
-1.396

>  <Total Surface Area>
140.33

>  <Relative PSA>
0.36086

>  <Polar Surface Area>
66.4

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzoic acids and derivatives

>  <Parent Level 1>
Benzamides

>  <Parent Level 2>
Hippuric acids and derivatives

>  <Parent Level 3>
Hippuric acids

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Methyl palmitate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 1.0 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 13.8564 -0.5 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 C 14.7224 0.0 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Methyl palmitate

>  <Native SMILES>
CCCCCCCCCCCCCCCC(=O)OC

>  <Native InChI>
InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3

>  <Native InChIKey>
FLIACVVOZYBSBS-UHFFFAOYSA-N

>  <Molecular Formula>
C17H34O2

>  <Monoisotopic Mass>
270.25588

>  <cLogP>
6.4904

>  <cLogS>
-4.367

>  <Total Surface Area>
258.41

>  <Relative PSA>
0.089161

>  <Polar Surface Area>
26.3

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Fatty acid methyl esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Ergocalciferol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.4116 -3.3931 0.0 0
M  V30 2 C 10.4334 -3.601 0.0 0
M  V30 3 C 9.7643 -2.8579 0.0 0
M  V30 4 C 10.1244 -4.5521 0.0 0
M  V30 5 C 8.7862 -3.0658 0.0 0
M  V30 6 C 9.1463 -4.76 0.0 0
M  V30 7 C 8.4772 -4.0168 0.0 0
M  V30 8 C 8.117 -2.3226 0.0 0
M  V30 9 C 7.499 -4.2248 0.0 0
M  V30 10 C 8.4261 -1.3716 0.0 0
M  V30 11 C 7.7569 -0.6284 0.0 0
M  V30 12 C 6.7788 -0.8364 0.0 0
M  V30 13 C 8.0659 0.3225 0.0 0
M  V30 14 C 6.1096 -0.0932 0.0 0
M  V30 15 C 6.2788 -1.7024 0.0 0
M  V30 16 C 7.3968 1.0657 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 6.4187 0.8577 0.0 0
M  V30 19 C 5.3665 0.5758 0.0 0
M  V30 20 C 5.3006 -1.4945 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 4.3301 1.0 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 1.732 -1.5 0.0 0
M  V30 28 C 0.866 1.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8 CFG=2
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11 CFG=2
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24 CFG=2
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 6 7
M  V30 30 1 16 18
M  V30 31 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Ergocalciferol

>  <Native SMILES>
CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C

>  <Native InChI>
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3

>  <Native InChIKey>
MECHNRXZTMCUDQ-UHFFFAOYSA-N

>  <Molecular Formula>
C28H44O

>  <Monoisotopic Mass>
396.339215

>  <cLogP>
7.6423

>  <cLogS>
-5.927

>  <Total Surface Area>
334.81

>  <Relative PSA>
0.039127

>  <Polar Surface Area>
20.23

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Vitamin D and derivatives

>  <Parent Level 1>
Vitamin D and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Maleamic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 0.866 1.0 0.0 0
M  V30 8 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Maleamic acid

>  <Native SMILES>
C(=CC(=O)O)C(=O)N

>  <Native InChI>
InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)

>  <Native InChIKey>
FSQQTNAZHBEJLS-UHFFFAOYSA-N

>  <Molecular Formula>
C4H5NO3

>  <Monoisotopic Mass>
115.026944

>  <cLogP>
-1.3166

>  <cLogS>
-0.322

>  <Total Surface Area>
90.37

>  <Relative PSA>
0.60252

>  <Polar Surface Area>
80.39

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acids and conjugates

>  <Parent Level 1>
Straight chain fatty acids

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
alpha-Tocopherol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.299 0.0 0.0 0
M  V30 2 C -2.598 -0.7499 0.0 0
M  V30 3 C 0.0 -0.75 0.0 0
M  V30 4 C -2.598 -2.2499 0.0 0
M  V30 5 C -3.8971 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 1.299 -1.5 0.0 0
M  V30 9 C -3.8971 -2.9999 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -5.1961 -0.7499 0.0 0
M  V30 12 C -3.8971 1.5 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C -5.1961 -2.2499 0.0 0
M  V30 15 C -3.8971 -4.4999 0.0 0
M  V30 16 C -6.4951 0.0 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 O -6.4951 -2.9999 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -2.25 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 C 10.3923 -2.25 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 C 15.5884 -0.75 0.0 0
M  V30 30 C 16.8874 0.0 0.0 0
M  V30 31 C 15.5884 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 2 5 11
M  V30 11 1 5 12
M  V30 12 1 7 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 6 10
M  V30 32 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
alpha-Tocopherol

>  <Native SMILES>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C

>  <Native InChI>
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3

>  <Native InChIKey>
GVJHHUAWPYXKBD-UHFFFAOYSA-N

>  <Molecular Formula>
C29H50O2

>  <Monoisotopic Mass>
430.38108

>  <cLogP>
9.6438

>  <cLogS>
-7.196

>  <Total Surface Area>
373.46

>  <Relative PSA>
0.061854

>  <Polar Surface Area>
29.46

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Quinone and hydroquinone lipids

>  <Parent Level 1>
Vitamin E compounds

>  <Parent Level 2>
Tocopherols

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Spermidine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 4.3301 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 N 7.7942 0.0 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Spermidine

>  <Native SMILES>
NCCCCNCCCN

>  <Native InChI>
InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2

>  <Native InChIKey>
ATHGHQPFGPMSJY-UHFFFAOYSA-N

>  <Molecular Formula>
C7H19N3

>  <Monoisotopic Mass>
145.157897

>  <cLogP>
-0.8753

>  <cLogS>
-0.717

>  <Total Surface Area>
138.32

>  <Relative PSA>
0.30364

>  <Polar Surface Area>
64.07

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic nitrogen compounds

>  <Class>
Organonitrogen compounds

>  <Subclass>
Amines

>  <Parent Level 1>
Secondary amines

>  <Parent Level 2>
Dialkylamines

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Cytosine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 N -1.299 0.0 0.0 0
M  V30 4 N 0.0 -2.25 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 -2.9999 0.0 0
M  V30 7 N -3.8971 0.0 0.0 0
M  V30 8 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Cytosine

>  <Native SMILES>
NC1=NC(=O)N=CC1

>  <Native InChI>
InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h2H,1H2,(H2,5,7,8)

>  <Native InChIKey>
RJQHQERIFJZBLJ-UHFFFAOYSA-N

>  <Molecular Formula>
C4H5N3O

>  <Monoisotopic Mass>
111.043262

>  <cLogP>
-1.1491

>  <cLogS>
-1.447

>  <Total Surface Area>
87.76

>  <Relative PSA>
0.58489

>  <Polar Surface Area>
67.81

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Diazines

>  <Subclass>
Pyrimidines and pyrimidine derivatives

>  <Parent Level 1>
Pyrimidones

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
GlycylvalIne
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
GlycylvalIne

>  <Native SMILES>
CC(C)C(NC(=O)CN)C(O)=O

>  <Native InChI>
InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1

>  <Native InChIKey>
STKYPAFSDFAEPH-LURJTMIESA-N

>  <Molecular Formula>
C7H14N2O3

>  <Monoisotopic Mass>
174.100443

>  <cLogP>
-3.2347

>  <cLogS>
-0.603

>  <Total Surface Area>
138.61

>  <Relative PSA>
0.47551

>  <Polar Surface Area>
92.42

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Peptides

>  <Parent Level 2>
Dipeptides

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Hypoxanthine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 N 0.0 -2.25 0.0 0
M  V30 4 C -1.299 0.0 0.0 0
M  V30 5 C -1.299 -2.9999 0.0 0
M  V30 6 N -1.6109 1.4672 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 N -2.598 -2.2499 0.0 0
M  V30 9 C -3.1026 1.624 0.0 0
M  V30 10 N -3.7127 0.2536 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 8
M  V30 11 2 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Hypoxanthine

>  <Native SMILES>
O=C1NC=NC2=C1NC=N2

>  <Native InChI>
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

>  <Native InChIKey>
FDGQSTZJBFJUBT-UHFFFAOYSA-N

>  <Molecular Formula>
C5H4N4O

>  <Monoisotopic Mass>
136.038511

>  <cLogP>
-0.8734

>  <cLogS>
-1.568

>  <Total Surface Area>
102.06

>  <Relative PSA>
0.59739

>  <Polar Surface Area>
70.14

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Imidazopyrimidines

>  <Subclass>
Purines and purine derivatives

>  <Parent Level 1>
Purinones

>  <Parent Level 2>
Hypoxanthines

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Pregnenolone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 C 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C 2.5125 2.3816 0.0 0
M  V30 6 C 0.0855 2.3816 0.0 0
M  V30 7 C 2.049 3.8082 0.0 0
M  V30 8 C 3.9797 2.0698 0.0 0
M  V30 9 C 2.8244 0.9144 0.0 0
M  V30 10 C 0.549 3.8082 0.0 0
M  V30 11 C 3.0527 4.9229 0.0 0
M  V30 12 C 4.9834 3.1845 0.0 0
M  V30 13 C 4.5199 4.6111 0.0 0
M  V30 14 C 2.5892 6.3495 0.0 0
M  V30 15 C 5.5236 5.7258 0.0 0
M  V30 16 C 3.5929 7.4642 0.0 0
M  V30 17 C 5.0601 7.1524 0.0 0
M  V30 18 C 6.9908 5.4139 0.0 0
M  V30 19 C 5.9871 4.2992 0.0 0
M  V30 20 C 6.0638 8.2671 0.0 0
M  V30 21 C 7.9945 6.5286 0.0 0
M  V30 22 C 7.531 7.9552 0.0 0
M  V30 23 O 8.5347 9.0699 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 7 10
M  V30 24 1 12 13
M  V30 25 2 16 17
M  V30 26 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
Pregnenolone

>  <Native SMILES>
CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

>  <Native InChI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3

>  <Native InChIKey>
ORNBQBCIOKFOEO-UHFFFAOYSA-N

>  <Molecular Formula>
C21H32O2

>  <Monoisotopic Mass>
316.24023

>  <cLogP>
3.8753

>  <cLogS>
-4.491

>  <Total Surface Area>
238.49

>  <Relative PSA>
0.10961

>  <Polar Surface Area>
37.3

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Pregnane steroids

>  <Parent Level 1>
Gluco/mineralocorticoids, progestogins and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
Levodopa
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 3.8971 1.5 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0 CFG=1
M  V30 5 N 2.598 -2.25 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 O -3.8971 0.0 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Native name>
Levodopa

>  <Native SMILES>
NC(CC1=CC(O)=C(O)C=C1)C(O)=O

>  <Native InChI>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

>  <Native InChIKey>
WTDRDQBEARUVNC-LURJTMIESA-N

>  <Molecular Formula>
C9H11NO4

>  <Monoisotopic Mass>
197.068809

>  <cLogP>
-2.2406

>  <cLogS>
-0.949

>  <Total Surface Area>
144.84

>  <Relative PSA>
0.46679

>  <Polar Surface Area>
103.78

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Tyrosine and derivatives

>  <Parent Level 4>


>  <Parent Level 5>


$$$$
2-Methoxybenzoic acid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 O -1.299 1.5 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Native name>
2-Methoxybenzoic acid

>  <Native SMILES>
COC1=CC=CC=C1C(O)=O

>  <Native InChI>
InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

>  <Native InChIKey>
ILUJQPXNXACGAN-UHFFFAOYSA-N

>  <Molecular Formula>
C8H8O3

>  <Monoisotopic Mass>
152.047345

>  <cLogP>
1.0747

>  <cLogS>
-1.647

>  <Total Surface Area>
119.62

>  <Relative PSA>
0.30212

>  <Polar Surface Area>
46.53

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzoic acids and derivatives

>  <Parent Level 1>
Methoxybenzoic acids and derivatives

>  <Parent Level 2>
O-methoxybenzoic acids and derivatives

>  <Parent Level 3>


>  <Parent Level 4>


>  <Parent Level 5>


$$$$
