5279172
  -OEChem-05201910583D

 46 49  0     1  0  0  0  0  0999 V2000
   -5.3993   -2.4462   -0.7519 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    1.0341   -2.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596    1.3719    0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    2.0160   -1.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -0.7243   -0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.3361   -0.4063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -0.5739   -0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    1.0305    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    0.2875   -0.3087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3710   -0.3738    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    2.1037   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    1.1151   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -1.4628    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    1.2506    1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    3.3534   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    2.5112    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    3.5577    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081   -1.1853   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -2.7419    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    0.2629    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -2.2037   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -3.7603    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -3.4910    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -0.3345    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408   -1.2941   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383    0.8564    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777   -1.0559    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4753    1.0944    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4450    0.1384    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    0.9310    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    2.7334   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    0.4497    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    4.1922   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -1.2419   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    2.6711    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    4.5363    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311   -0.2073   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -2.9734    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919   -1.9967   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -4.7626    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -1.4657   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252   -4.2844    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    1.6446    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8327   -1.8006   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628    2.0241    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4860    0.3236    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15197

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$