188298
  -OEChem-03061918183D

 32 34  0     0  0  0  0  0  0999 V2000
    1.2861    1.4301   -2.1738 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    3.4701   -0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    1.2196   -0.5361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.7383    1.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -4.1513    0.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -0.4388    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    0.5866    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -0.1010   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    0.2933    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865   -1.7906    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -1.1249   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    2.0774    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -2.7970    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    2.3319    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -2.4647   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    0.6403   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -0.3428    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    0.3481   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -0.6351    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299   -0.2897   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -2.0827    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765    1.3547   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -0.8878   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    2.9991    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    1.3138    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -3.2385   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107   -0.6082    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    0.6106   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -1.1294    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -0.5169   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -4.3923    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518   -4.8795   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02277

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12ClN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20)

> <INCHI_KEY>
HEFRPWRJTGLSSV-UHFFFAOYSA-N

> <FORMULA>
C15H12ClN3O

> <MOLECULAR_WEIGHT>
285.728

> <EXACT_MASS>
285.066889728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.640937409697393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.3830945446666667

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.194107627172858

> <JCHEM_PKA_STRONGEST_BASIC>
3.3687227935788315

> <JCHEM_POLAR_SURFACE_AREA>
67.48

> <JCHEM_REFRACTIVITY>
81.39640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-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

$$$$