102697
  -OEChem-09031813213D

 36 38  0     1  0  0  0  0  0999 V2000
   -3.9993    2.2264   -2.0741 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    0.1265   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    1.3731    2.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589   -1.0272   -2.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    2.0979    1.4280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -0.6330    0.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    0.8977   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -0.4349    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    2.0383    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.4878    0.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0034   -1.6343    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    1.3237    1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    0.9714   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    3.2028    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    2.1515   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    3.2612   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.4965    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -2.8750   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -2.6185    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -3.9968   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315   -3.8685    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -0.6364   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -0.9369   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    1.1138   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    2.8338    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    0.1082   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    4.0896    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    4.1835   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -0.5491    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -2.9980   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733   -2.5207    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -4.9699   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -4.7423    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740   -1.4948   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768   -0.0054   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -1.5492   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14672

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN2O3/c1-10(21)23-17-16(22)19-14-8-7-12(18)9-13(14)15(20-17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,19,22)

> <INCHI_KEY>
FYRWUTOZBRWYCS-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN2O3

> <MOLECULAR_WEIGHT>
328.75

> <EXACT_MASS>
328.06147

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.20252450611821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.3644062219999995

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.376565941177859

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7777778083644953

> <JCHEM_POLAR_SURFACE_AREA>
67.75999999999999

> <JCHEM_REFRACTIVITY>
87.0459

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$