4890
  -OEChem-10051719383D

 40 43  0     0  0  0  0  0  0999 V2000
   -1.1272    4.6481   -0.0090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -2.4243    1.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -0.3593    0.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -1.3252    1.7473 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.4897   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -1.5852   -2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -1.5609   -2.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -0.4669   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    0.8112    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -1.3738    1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    0.8136    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -1.1068    2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    2.0199   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -0.4327    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    2.0060    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    3.1959   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -0.6892    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    3.1916    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -0.2009   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -1.4129    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497   -0.4403   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -1.6522    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -1.1658   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    0.4925   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -1.3495   -3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -2.3524   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -2.3092   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -1.3110   -3.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3453    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -1.3802    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -1.8319    3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -0.1153    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    2.1040   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    2.0148    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    4.1110   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.3371   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -1.7939    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571   -0.0686   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497   -2.2157    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002   -1.3535   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01588

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2

> <INCHI_KEY>
MWQCHHACWWAQLJ-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O

> <MOLECULAR_WEIGHT>
324.804

> <EXACT_MASS>
324.102940883

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011590108913462947

> <JCHEM_AVERAGE_POLARIZABILITY>
34.76703093288333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.856663840666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0641378552648932

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
91.7539

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$