162054
  -OEChem-03061918373D

 37 39  0     0  0  0  0  0  0999 V2000
    2.5873   -0.3698   -2.2012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    3.8937   -0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    0.2318   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    2.8781   -0.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    0.8996    1.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -0.8379    0.3460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.6339    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    1.8764   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    0.1672    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.2570    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -1.2348    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    0.0592    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    2.1589   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    2.2669    1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    1.2586   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    3.0665    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -1.5632   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -2.2161    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -2.8880   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -3.5409    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -3.8769   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183   -0.7054   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   -1.9011    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706   -1.2105    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    3.1016   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    3.5740   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    2.6767    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    2.3589    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    1.5676   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -1.9674    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -1.6941    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -3.1665   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -4.3105    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -4.9083   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611   -2.7987   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5813   -1.7507    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -2.0319    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02278

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClN3O2/c1-10(22)20-11-6-7-15-13(8-11)17(19-9-16(23)21-15)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,20,22)(H,21,23)

> <INCHI_KEY>
CSSPKOOFFDJUJC-UHFFFAOYSA-N

> <FORMULA>
C17H14ClN3O2

> <MOLECULAR_WEIGHT>
327.77

> <EXACT_MASS>
327.0774544

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.05483900476437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]acetamide

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.4497308660000003

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.854915332818814

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.38957753034643

> <JCHEM_PKA_STRONGEST_BASIC>
2.5137292623293543

> <JCHEM_POLAR_SURFACE_AREA>
70.56

> <JCHEM_REFRACTIVITY>
91.55900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-formylphenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$