5158928
  -OEChem-10051720063D

 32 32  0     0  0  0  0  0  0999 V2000
   -5.8718   -1.4861    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252    0.7633    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    0.0268    0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   -1.8419    0.0610 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4298    1.1803   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7773   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    0.0316   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    0.4445    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    0.5464   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    0.6395    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -0.3678    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.1723   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    0.2654    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320   -0.7740    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -0.3775    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    1.8413    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275    1.7819   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    1.0677    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    1.0490   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -0.5726   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    0.6508   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    0.8170    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495   -0.0168   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554    0.0509    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.0088   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    0.1573    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -1.3663    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.3995   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -2.0775    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -2.3129   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179   -2.2493    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8261   -1.2590   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB02960

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IHQRRZIPLZXOKB-UHFFFAOYSA-O/SDF?record_type=3d

> <SMILES>
[NH3+]CC1=CC=C(CNCCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1

> <INCHI_KEY>
IHQRRZIPLZXOKB-UHFFFAOYSA-O

> <FORMULA>
C11H17N2O2

> <MOLECULAR_WEIGHT>
209.2649

> <EXACT_MASS>
209.129002798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9880860680517978

> <JCHEM_AVERAGE_POLARIZABILITY>
22.916719423692573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{[(2-carboxyethyl)amino]methyl}phenyl)methanaminium

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-2.340682476699852

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5046299862551367

> <JCHEM_PKA_STRONGEST_BASIC>
9.639948170957066

> <JCHEM_POLAR_SURFACE_AREA>
76.97

> <JCHEM_REFRACTIVITY>
69.85620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$