233979
  -OEChem-10051721143D

 23 23  0     0  0  0  0  0  0999 V2000
    4.7534   -0.8738    0.0413 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -1.7380    0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    1.8948    0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -0.0466   -0.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    0.2328   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    0.4018   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    0.8133   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -0.3262    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    1.3620    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9530   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    0.9675    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -1.3475   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -0.3872    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307   -0.2434   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441    1.3135   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -0.8933   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1015   -0.1037    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    0.0890    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    2.4227    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -1.7347   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    1.7267    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -2.4068   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -2.1019   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08082

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$