Mrv1909 12161914332D          

 21 24  0  0  0  0            999 V2000
   -2.6768   -0.7746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -0.5196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4072   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -1.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -0.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    0.7179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    0.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -1.9554    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633    1.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278    0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 10  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  2  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
 11  9  1  0  0  0  0
 15 16  2  0  0  0  0
 10  6  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  2  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  7  8  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  2  0  0  0  0
  7  2  1  0  0  0  0
 10 11  2  0  0  0  0
  2 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12357

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1)C1=NC2=C(OC3=C2C=C(Cl)C=C3)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1

> <INCHI_KEY>
JJWLXRKVUJDJKG-VIFPVBQESA-N

> <FORMULA>
C14H12ClN3O2

> <MOLECULAR_WEIGHT>
289.717

> <EXACT_MASS>
289.06180435

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8911635806480739

> <JCHEM_AVERAGE_POLARIZABILITY>
28.932171172615632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-4-[(2S)-pyrrolidin-2-yl]-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
0.6253237203044079

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.487715461649816

> <JCHEM_PKA_STRONGEST_BASIC>
9.472404876435906

> <JCHEM_POLAR_SURFACE_AREA>
66.63

> <JCHEM_REFRACTIVITY>
76.33389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1,3,4-thiadiazole-2-thiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12357

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-863233

> <SALTS>
BMS-863233 hydrochloride

$$$$