4999
  -OEChem-10051719383D

 36 38  0     0  0  0  0  0  0999 V2000
    0.8736   -4.8042    0.3772 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    3.0068    1.6347 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    0.8753   -2.2062 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    2.0259   -1.6653 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -0.1046   -2.1220 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    1.7593    1.4853 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    0.4311    0.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    1.3190    1.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -0.8067    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -0.8733    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    0.3444    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    0.4946   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    1.4902    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    1.2240    2.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -2.0162    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -2.1138    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    0.4659   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468    0.8258   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -3.2432    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -3.2929    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    1.1774    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -0.1358   -1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    1.2884   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.0247   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    0.6875   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -0.4070    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    1.2677    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    0.2576    2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    1.9759    3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -2.0775    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -2.1643    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -4.1532    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -0.6700   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    1.8432   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -0.4862   -3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    0.7755   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  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 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  2  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01589

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2

> <INCHI_KEY>
IKMPWMZBZSAONZ-UHFFFAOYSA-N

> <FORMULA>
C17H11ClF4N2S

> <MOLECULAR_WEIGHT>
386.794

> <EXACT_MASS>
386.026759579

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.903364133756099e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.98654651723801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-thione

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
5.063754325

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.92550903696869

> <JCHEM_PKA_STRONGEST_BASIC>
2.5914560329044796

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
93.46930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$