Mrv1902 03111917132D          

 27 29  0  0  1  0            999 V2000
    6.8364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.5179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9899   -0.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3499   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    0.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8974    0.6631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6172    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    0.9534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5534    0.1776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8336   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    0.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -0.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711   -0.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  8  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 13 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 12 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001993

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C\C(CC[C@]34C)=N\OCCN)[C@@H]1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N2O3.ClH/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20;/h14-17H,3-12,22H2,1-2H3;1H/b23-13+;/t14-,15-,16-,17+,20+,21-;/m0./s1

> <INCHI_KEY>
AXHJYJDJXNOGNI-ROJIRLEOSA-N

> <FORMULA>
C21H33ClN2O3

> <MOLECULAR_WEIGHT>
396.96

> <EXACT_MASS>
396.2179706

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80251007945919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,5aS,7E,9aR,9bS,11aS)-7-[(2-aminoethoxy)imino]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,5-dione hydrochloride

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.641991495

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.838037399983707

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
99.70189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nomifensine maleate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001993

> <NAME>
Istaroxime hydrochloride

> <DRUG_DRUGBANK_ID>
DB06157

> <DRUG_NAME>
Istaroxime

> <CAS_NUMBER>
374559-48-5

> <UNII>
R9SOU1JG5F

$$$$