Mrv1909 05201914582D          

 29 32  0  0  1  0            999 V2000
    7.4404    2.6586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    2.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    3.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    4.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    4.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    4.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    4.0876    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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15197

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=C(NC(=O)N[C@H]2N=C(C3=CC=CC=C3)C3=C(NC2=O)C=CC=C3)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1

> <INCHI_KEY>
MTPVBMVUENFFLL-HXUWFJFHSA-N

> <FORMULA>
C22H17FN4O2

> <MOLECULAR_WEIGHT>
388.402

> <EXACT_MASS>
388.133553966

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.251216984166234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-fluorophenyl)-1-[(3S)-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
4.0816018556666664

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.121848259297723

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.232908284769152

> <JCHEM_PKA_STRONGEST_BASIC>
0.39868942331450646

> <JCHEM_POLAR_SURFACE_AREA>
82.59

> <JCHEM_REFRACTIVITY>
109.53910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15197

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
RSV-604

$$$$