629281
  -OEChem-10151811073D

 42 44  0     1  0  0  0  0  0999 V2000
   -5.0368    1.2856    3.0842 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -1.2313   -2.7770 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.0429   -0.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    2.1668   -2.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -0.2303    1.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803   -1.0824    1.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183    0.2709   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    2.3820   -1.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -0.2200   -0.4759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    0.8175    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -0.3244   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    2.0384   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    1.0783   -0.4370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6934   -1.6904   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    1.8908   -1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.6095    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590    2.9877   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    1.5832    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700    2.7644    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -2.1773   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -2.4739    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747    0.4100    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    0.3471    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338   -0.4092    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -3.4621   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -3.7586    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -4.2526   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891   -0.3625    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    1.6109    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    3.1183   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -0.3128    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    3.9280   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    3.5280    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -2.1062    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    1.4615    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    0.0396   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085   -1.4555    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -0.0185    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -3.8622   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -4.3751    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993   -5.2532   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4248   -1.0362    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5 23  2  0  0  0  0
  6 28  1  0  0  0  0
  6 42  1  0  0  0  0
  7 28  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  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 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 24 28  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14715

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCC(=O)OC1N=C(C2=CC=CC=C2Cl)C2=CC(Br)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H14BrClN2O5/c20-10-5-6-14-12(9-10)17(11-3-1-2-4-13(11)21)23-19(18(27)22-14)28-16(26)8-7-15(24)25/h1-6,9,19H,7-8H2,(H,22,27)(H,24,25)

> <INCHI_KEY>
NQTRBZXDWMDXAQ-UHFFFAOYSA-N

> <FORMULA>
C19H14BrClN2O5

> <MOLECULAR_WEIGHT>
465.68

> <EXACT_MASS>
463.977462

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8053432913987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[7-bromo-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.9580215943333332

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.364341395759189

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3267142946769312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.45038805340498

> <JCHEM_POLAR_SURFACE_AREA>
105.06

> <JCHEM_REFRACTIVITY>
105.56200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinazepam

> <JCHEM_VEBER_RULE>
0

$$$$