Mrv1909 02012321052D          

 20 22  0  0  0  0            999 V2000
    4.8410    1.7800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -1.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.5558    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00933

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET00933

> <NAME>
Norflurazepam

> <CAS_NUMBER>
2886-65-9

> <UNII>
X9U41NXR6M

$$$$