3380
  -OEChem-10051719373D

 35 37  0     0  0  0  0  0  0999 V2000
   -3.4041    0.1925    1.5825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    4.4194   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -3.1393    0.2259 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8810   -3.6096    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    2.5665   -0.5410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    1.6064    0.9511 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -2.8034    0.4782 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5762    0.2391    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    1.1924   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    0.5404    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -1.0760    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.5733    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    0.7543   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    3.2717    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.4294   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -1.4707    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -0.5592   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    3.2904   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.5511    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -1.2017   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548   -1.4587    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283   -2.1094   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -2.2379   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -1.7824    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    2.1423    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    3.3131    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.4355   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -0.8274   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    2.6534   -2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    3.6143   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    4.1824   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -1.1039   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -1.5583    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -2.7104   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975   -2.9433   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DB01544

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3

> <INCHI_KEY>
PPTYJKAXVCCBDU-UHFFFAOYSA-N

> <FORMULA>
C16H12FN3O3

> <MOLECULAR_WEIGHT>
313.2832

> <EXACT_MASS>
313.08626947

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.296231602038572e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.666927507242406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.554728016666667

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.7239692686337356

> <JCHEM_POLAR_SURFACE_AREA>
75.81

> <JCHEM_REFRACTIVITY>
81.54400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$