37367
  -OEChem-10051719363D

 44 46  0     1  0  0  0  0  0999 V2000
   -4.2231    1.4987   -2.8874 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    0.3880    0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    1.5978    2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.8802   -1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    2.1658    1.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -0.6013    0.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -0.5491   -0.8192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580    1.9584    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.7115   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.5304    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    0.6018    0.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1782    1.4781    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -1.7722    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    3.0345   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.5812   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    3.2046    2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    2.8933   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    1.6701   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -1.6756    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -3.0127    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -2.8368    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -4.1740    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.3874   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -4.0860    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.3364   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    0.0581    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    1.1438   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    4.0215    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.3738   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    3.1827    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    4.1794    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    3.0527    3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    3.7550   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -0.7220    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -3.1057   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598   -2.7689    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -5.1468    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -4.9902    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -2.1539   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -0.6906   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -1.7530   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    0.6348    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    0.7234   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -0.7366    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
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 17 33  1  0  0  0  0
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 22 37  1  0  0  0  0
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 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01489

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3

> <INCHI_KEY>
PXBVEXGRHZFEOF-UHFFFAOYSA-N

> <FORMULA>
C19H18ClN3O3

> <MOLECULAR_WEIGHT>
371.818

> <EXACT_MASS>
371.103669164

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.2189481870267382e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
38.1177490278254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.3422788883333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6538528375664108

> <JCHEM_POLAR_SURFACE_AREA>
62.21000000000001

> <JCHEM_REFRACTIVITY>
98.63190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$