40391
  -OEChem-10061700203D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.5905    4.4987    0.8260 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -3.0620    0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -0.7907   -0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -1.7496    1.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    0.4600   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    0.5477    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032   -0.6498    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -1.9635    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -1.8266    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -0.5985    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    1.6665   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991    1.8001    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -0.8246   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    2.9073   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    2.9737    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.1905   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945   -1.3407    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    0.2385   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -1.2927    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943   -0.5031   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.4813   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -0.1997   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -2.7270    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.9832    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    1.6943   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    1.8639    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -1.8338   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -0.1634   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    3.8125   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    0.7536   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -1.9557    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    0.8470   -2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3830   -1.8688    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090   -0.4671   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    0.0507    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 21  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  3  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13335

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2

> <INCHI_KEY>
MFZOSKPPVCIFMT-UHFFFAOYSA-N

> <FORMULA>
C18H13ClN2O

> <MOLECULAR_WEIGHT>
308.762

> <EXACT_MASS>
308.071640755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.674326525274085e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.814766705693263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.304169613333334

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.885073603968158

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
87.39209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$