Mrv1909 12161914342D          

 22 24  0  0  1  0            999 V2000
    4.9957    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -0.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    0.0819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3149   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    0.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    1.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -1.3539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    2.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    0.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 11  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  2  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
 12 10  1  0  0  0  0
 16 17  2  0  0  0  0
 11  7  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  2  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8  9  1  0  0  0  0
 18 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
  8  3  1  0  0  0  0
 11 12  2  0  0  0  0
  3 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002181

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClN3O2.ClH/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);1H/t9-;/m0./s1

> <INCHI_KEY>
UNDKJUKLBNARIZ-FVGYRXGTSA-N

> <FORMULA>
C14H13Cl2N3O2

> <MOLECULAR_WEIGHT>
326.18

> <EXACT_MASS>
325.0384821

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8911635806480739

> <JCHEM_AVERAGE_POLARIZABILITY>
29.214967176930045

> <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 hydrochloride

> <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>
DBSALT002181

> <NAME>
BMS-863233 hydrochloride

> <DRUG_DRUGBANK_ID>
DB12357

> <DRUG_NAME>
BMS-863233

> <CAS_NUMBER>
1169562-71-3

> <UNII>
JG305JRH1Z

$$$$