Mrv1909 01202020322D          

 29 31  0  0  0  0            999 V2000
    0.1753    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    2.5292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    3.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    1.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    2.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -2.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -0.0906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.0892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    1.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733    1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002151

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.COC1=CC(=N\C1=C/C1=C(C)C=C(C)N1)C1=CC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3O.CH4O3S/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17;1-5(2,3)4/h4-11,21-22H,1-3H3;1H3,(H,2,3,4)/b19-10-;

> <INCHI_KEY>
ZFKXDVMHNXPEIY-PEZBNFGJSA-N

> <FORMULA>
C21H23N3O4S

> <MOLECULAR_WEIGHT>
413.49

> <EXACT_MASS>
413.140927407

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004743906895406065

> <JCHEM_AVERAGE_POLARIZABILITY>
37.31950503304367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2Z)-2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-2H-pyrrol-5-yl]-1H-indole; methanesulfonic acid

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.1449211723333335

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.565260188294936

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.971780518937713

> <JCHEM_PKA_STRONGEST_BASIC>
4.678211130090251

> <JCHEM_POLAR_SURFACE_AREA>
53.169999999999995

> <JCHEM_REFRACTIVITY>
100.21510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002151

> <NAME>
Obatoclax mesylate

> <DRUG_DRUGBANK_ID>
DB12191

> <DRUG_NAME>
Obatoclax

> <CAS_NUMBER>
803712-79-0

> <UNII>
39200FJ43J

$$$$