9796181
  -OEChem-10051722563D

 35 37  0     1  0  0  0  0  0999 V2000
   -1.8796   -2.7272    1.3062 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    1.4670    1.8387 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -1.0200   -2.0674 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -0.2122    0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -1.4513    0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    2.3678   -1.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    0.2910    0.1641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3530    0.4076    1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -0.6119   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    1.0592    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -0.2834   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.4703    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    0.4898   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -1.4692    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -0.7912   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    0.7308    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813   -0.2602   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    1.8483   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -0.5339   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    0.2288   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    1.2933   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -0.5666    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    1.0021    2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.5041   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -1.6717   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.9632    2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    2.1306    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -1.3919   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957   -0.0533   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    1.8192   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.5460   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -2.1899    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    0.4333    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    3.2606   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269    2.5751   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12979

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CNC(=S)N1[C@H]1CCC2=C(C1)C=C(F)C=C2F

> <INCHI_IDENTIFIER>
InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1

> <INCHI_KEY>
YZZVIKDAOTXDEB-JTQLQIEISA-N

> <FORMULA>
C14H15F2N3S

> <MOLECULAR_WEIGHT>
295.35

> <EXACT_MASS>
295.095474995

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.715163819671297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(aminomethyl)-1-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1H-imidazole-2-thione

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.636713852666667

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.299600514662309

> <JCHEM_PKA_STRONGEST_BASIC>
8.276469956858618

> <JCHEM_POLAR_SURFACE_AREA>
41.29

> <JCHEM_REFRACTIVITY>
79.63369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nepicastat

> <JCHEM_VEBER_RULE>
0

$$$$