LAZ
  Mrv0541 02241213512D          

 13 13  0  0  0  0            999 V2000
   -0.0081   -1.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -0.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    1.1191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08082

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCNC(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)

> <INCHI_KEY>
GBARCMIFTACERW-UHFFFAOYSA-N

> <FORMULA>
C9H10ClNO2

> <MOLECULAR_WEIGHT>
199.634

> <EXACT_MASS>
199.040006276

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.207848766798944e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
19.99915804213399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(2-hydroxyethyl)benzamide

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.9615048403333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.595741903239814

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.66288638495967

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9197968665372152

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
51.1302

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08082

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE

$$$$