AO2
  Mrv0541 02231216412D          

 24 25  0  0  0  0            999 V2000
   -3.2138   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.0129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0704    0.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.4254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3560   -1.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2164   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6453   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8617   -0.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 23  1  6  0  0  0
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 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03086

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CC1CCCCC1)[C@]([H])(O)C(=O)NNC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/t15-,16+/m1/s1

> <INCHI_KEY>
IQMLIGOOOFEBAH-CVEARBPZSA-N

> <FORMULA>
C17H27N3O2

> <MOLECULAR_WEIGHT>
305.4152

> <EXACT_MASS>
305.210327123

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832012145065857

> <JCHEM_AVERAGE_POLARIZABILITY>
34.74645426914857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(4-methylphenyl)butanehydrazide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.723725845666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.928178327387956

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.39778891568029

> <JCHEM_PKA_STRONGEST_BASIC>
8.767474363757994

> <JCHEM_POLAR_SURFACE_AREA>
87.38

> <JCHEM_REFRACTIVITY>
88.6782

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03086

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide

$$$$