TRW
  Mrv0541 02241214132D          

 24 26  0  0  0  0            999 V2000
   -3.1381   -1.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -2.0183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7791   -1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    0.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    0.4303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -2.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    1.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08646

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=CNC2=C1C=CC(NNC1=CC=CC=C1)=C2O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/t12-/m0/s1

> <INCHI_KEY>
PSUOZWHAKZSNOB-LBPRGKRZSA-N

> <FORMULA>
C17H18N4O2

> <MOLECULAR_WEIGHT>
310.3504

> <EXACT_MASS>
310.14297584

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8078713906342749

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84534145918029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-[7-hydroxy-6-(2-phenylhydrazin-1-yl)-1H-indol-3-yl]propanal

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.338891880060986

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.833347640030325

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396331567306657

> <JCHEM_PKA_STRONGEST_BASIC>
7.6352335972695595

> <JCHEM_POLAR_SURFACE_AREA>
103.17000000000002

> <JCHEM_REFRACTIVITY>
92.16150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08646

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL

$$$$