3016
  -OEChem-10051719243D

 33 35  0     0  0  0  0  0  0999 V2000
    0.2998   -4.4445    0.8123 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.3083   -0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    1.0154   -0.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    1.7954    1.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.4670    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.2803   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.6574    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    1.9939    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    2.1785    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    0.4810    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -1.7562    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.4316   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    1.1136   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -2.8718    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -2.7105   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.3511   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    1.1501    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655   -0.5164   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    0.9846    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    0.1513   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    1.1906    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    2.9125    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -1.8947    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -1.3598   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927    0.4933   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    0.7998   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    2.1449   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -3.5692   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -0.8594   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    1.7970    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -1.1591   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958    1.5032    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    0.0237   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00829

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

> <INCHI_KEY>
AAOVKJBEBIDNHE-UHFFFAOYSA-N

> <FORMULA>
C16H13ClN2O

> <MOLECULAR_WEIGHT>
284.74

> <EXACT_MASS>
284.071640755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.344766804600376e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.386528122573015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.0760865673333337

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.921450447162867

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
79.81190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$