4540
  -OEChem-02012316053D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.5200   -4.1892    0.9705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    1.5857    1.4151 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    3.6820   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167    1.4133   -0.7645 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.8618    0.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -0.2984    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.6160    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.0946   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    0.0799   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -1.6250    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    2.4372    0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.8727   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    2.5756   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -2.5643    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -2.1927   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    0.6028    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -0.9387   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.0987    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -1.4426   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -0.9239   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -1.9355    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    1.5211   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    3.4359    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612    1.8615    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388   -0.5991   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -2.9163   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.3388   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    0.5031    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -2.2320   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -1.3147   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  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 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 14 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>
DBMET00933

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=C(C=CC=C1)C1=NCC(=O)NC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

> <INCHI_KEY>
UVCOILFBWYKHHB-UHFFFAOYSA-N

> <FORMULA>
C15H10ClFN2O

> <MOLECULAR_WEIGHT>
288.704

> <EXACT_MASS>
288.046568864

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.184809800125294e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.52206504594723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.354722435

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.28803165863172

> <JCHEM_PKA_STRONGEST_BASIC>
1.8018654965838325

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
76.91240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$