3369
  -OEChem-10051719373D

 33 35  0     0  0  0  0  0  0999 V2000
    0.8975   -4.4177    0.9876 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    1.6447    1.4910 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    3.4721   -0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    1.1673   -0.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    1.7352    0.8548 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -0.4701    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -0.1653   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    0.5446    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    2.1097    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    0.1858   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    2.3224    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -1.7842    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.2332   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    1.3226   -1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -2.8127    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -2.5395   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808    0.7648    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -0.7255   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546    0.4276    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -1.0626   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -0.4861   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    1.3894    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    3.0581    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -2.0103    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -1.0695   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    0.6296   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    1.1418   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    2.3385   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -3.3295   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -1.1675   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318    0.8771    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -1.7679   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931   -0.7471   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01567

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

> <INCHI_KEY>
ROYOYTLGDLIGBX-UHFFFAOYSA-N

> <FORMULA>
C16H12ClFN2O

> <MOLECULAR_WEIGHT>
302.731

> <EXACT_MASS>
302.062218928

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.743244330221144e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.45257507219624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.218788503666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8889263261678797

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
80.02830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$