Mrv1909 04132220242D          

 30 33  0  0  0  0            999 V2000
    0.7942   -0.1072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0796    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.9323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5088    0.3050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2233   -0.1072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2233   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    1.1302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9378    0.3050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7223    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    2.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.7573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -2.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  1  1  0  0  0  0
 10  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
  8 21  1  1  0  0  0
  7 22  1  6  0  0  0
  1 23  1  1  0  0  0
  6 24  1  6  0  0  0
 10 25  2  0  0  0  0
  4 26  2  3  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06157

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=O)[C@@]2([H])CC(CC[C@]12C)=NOCCN

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N2O3/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/t14-,15-,16-,17+,20+,21-/m0/s1

> <INCHI_KEY>
MPYLDWFDPHRTEG-IFVNMTGRSA-N

> <FORMULA>
C21H32N2O3

> <MOLECULAR_WEIGHT>
360.498

> <EXACT_MASS>
360.241292898

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9857935631269839

> <JCHEM_AVERAGE_POLARIZABILITY>
41.73624186424996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.641991495

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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

> <JCHEM_TRADITIONAL_IUPAC>
istaroxime

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06157

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Istaroxime

> <SYNONYMS>
(E,Z)-Istaroxime; 3-((2-Aminoethoxy)imino)-5alpha-androstan-6,17-dione; Istaroxime

> <SALTS>
Istaroxime hydrochloride

$$$$