25215
  -OEChem-10061700193D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.0648   -4.4295    0.8257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878    3.2077   -0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    0.9183   -0.5495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    1.8408    1.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -0.1250   -1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -0.3431   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    0.0003   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    0.5526    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    1.1559    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397    1.2414    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    0.7071    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -0.4669    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -0.3469   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    1.9736    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -1.7332    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    2.1025    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -1.5362   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    0.9587   -1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -2.8880    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -2.7901   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -0.9546   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    0.7878   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -0.1844   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -1.3961   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.9388    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140    0.1518   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.0423    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    2.1059   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.8918    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.8936    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    1.1574    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -1.8241    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762   -1.5152   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    1.9814   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193    0.5985   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    0.3489   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -3.6796   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13324

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3

> <INCHI_KEY>
IQWYAQCHYZHJOS-UHFFFAOYSA-N

> <FORMULA>
C16H17ClN2O

> <MOLECULAR_WEIGHT>
288.772

> <EXACT_MASS>
288.102940883

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001742381805494471

> <JCHEM_AVERAGE_POLARIZABILITY>
30.761253066549205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(cyclohex-1-en-1-yl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.138270967000001

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2412190046769607

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
81.7173

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$