60859
  -OEChem-12152013033D

 32 34  0     0  0  0  0  0  0999 V2000
   -1.8227   -4.2326    0.4638 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    1.5989    1.0889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    0.7793   -1.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -0.0321   -0.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    1.8808    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.6510    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    0.7629    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -0.9739   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    1.2499    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    1.1573    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    0.9550    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -1.6635    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -2.3204   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    2.2185    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -2.9951    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -3.3234   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016    1.4326   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028    2.3343   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    1.8224   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    0.2462    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    1.9375    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.4191    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -2.5980   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    0.0668   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.7828    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -4.3566   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    1.1991   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350    3.0015    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    2.6468    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    2.6522   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    1.9031   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733    0.8899   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1=NC2=C(C=C(Cl)C=C2)C(=NC1)C1=CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)

> <INCHI_KEY>
LEAKQIXYSHIHCW-UHFFFAOYSA-N

> <FORMULA>
C14H13ClN4

> <MOLECULAR_WEIGHT>
272.74

> <EXACT_MASS>
272.0828741

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.42026769239548084

> <JCHEM_AVERAGE_POLARIZABILITY>
28.71394968605451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.367195857333334

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.466883958737272

> <JCHEM_PKA_STRONGEST_BASIC>
6.860298854363509

> <JCHEM_POLAR_SURFACE_AREA>
52.54

> <JCHEM_REFRACTIVITY>
78.51950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$