31640
  -OEChem-10051719233D

 36 38  0     0  0  0  0  0  0999 V2000
   -1.4214   -4.6312   -0.0696 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.8457    2.1299 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    2.0568    1.4770 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.0011    2.1421 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    2.3383   -1.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    0.2702   -0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    1.3470   -1.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -0.8740   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -0.8243   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    0.3215    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    0.4528   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.3093   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    1.0982   -2.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800   -2.1096   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -1.9923   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    0.7396   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    0.8103    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -3.2613   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -3.2052   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    0.2347    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715    1.5106   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    0.5050    1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    1.7809    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    1.2781    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -0.6199    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    1.0303   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    1.8345   -3.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    0.1127   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -2.2507   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -1.9604   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -4.1989    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -0.3409    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.9057   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    0.1203    2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    2.3815   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004    1.4899    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00801

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2

> <INCHI_KEY>
WYCLKVQLVUQKNZ-UHFFFAOYSA-N

> <FORMULA>
C17H12ClF3N2O

> <MOLECULAR_WEIGHT>
352.738

> <EXACT_MASS>
352.059025338

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1141715817607387e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.801656415723674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.0311828043333335

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.878327984730664

> <JCHEM_PKA_STRONGEST_BASIC>
2.3251494398776935

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
85.26200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$