2441
  -OEChem-10051719373D

 29 31  0     0  0  0  0  0  0999 V2000
   -0.7568   -4.4569    0.8210 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    3.4938   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    1.2084   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    1.9496    0.7942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.5016   -0.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.3230    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.0739   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    0.7435    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.6349    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    2.3181    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    0.4233    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -1.1564   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    2.4062   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -2.6952    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -2.4584   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    1.0623    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.7246    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -0.8040   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961   -0.2254   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.2475   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.8363    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    3.3060    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    1.6324    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -0.9918   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961   -3.2741   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    1.7965    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    1.1991    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -1.5510   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.5046   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01558

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)

> <INCHI_KEY>
VMIYHDSEFNYJSL-UHFFFAOYSA-N

> <FORMULA>
C14H10BrN3O

> <MOLECULAR_WEIGHT>
316.153

> <EXACT_MASS>
315.000724604

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.907206583633883e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
28.105447192860048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-bromo-5-(pyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.5449063463333332

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.23863364364499

> <JCHEM_PKA_STRONGEST_BASIC>
2.6519628125953685

> <JCHEM_POLAR_SURFACE_AREA>
54.35

> <JCHEM_REFRACTIVITY>
76.98510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$