71717200
  -OEChem-04132216243D

 58 61  0     1  0  0  0  0  0999 V2000
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   -5.8713    2.1788    0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472    0.4847    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641   -0.7199    0.2799 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3696    1.6379    1.1476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    0.4116   -0.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0713   -0.7444   -0.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3388   -0.1981    0.6470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3455   -0.0696   -0.7169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9494    0.9667   -0.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5976    1.7063   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -1.2709    0.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9592    2.1259   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -1.9623    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -1.1274    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    1.0616   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -2.3730    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    1.1408    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -0.1531    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -0.4664   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -1.7868   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    0.6379   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    0.6206   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.6366   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    0.3862    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    1.6869    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4041   -1.7525    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -1.8526    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024   -1.6873    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    1.4447    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.9044   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253    0.0063    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6098   -0.4905    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -1.2595   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -0.8348   -2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    0.3883   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -2.2240   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -2.5672    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427    0.3226   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272    1.5205   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9239    0.8783    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06157

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MPYLDWFDPHRTEG-IFVNMTGRSA-N/SDF?record_type=3d

> <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

$$$$