Mrv1909 02242121482D          

 32 35  0  0  0  0            999 V2000
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   -0.2790   -0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -0.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2962   -0.1091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0792   -0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    0.7159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2962    1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.1091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1510   -0.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1510    0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353    1.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -1.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4199   -1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1350   -0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7048   -0.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -0.9341    0.0000 H   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 12 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 29  2  0  0  0  0
 21 22  1  0  0  0  0
  1 21  1  1  0  0  0
 17 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB16625

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-19-13-15-25(2)18(17-19)9-10-20-21-11-12-23(27)26(21,3)16-14-22(20)25/h9,19-22H,4-8,10-17H2,1-3H3/t19-,20-,21-,22-,25-,26-/m0/s1

> <INCHI_KEY>
HHENOUDBWKNPAB-BNCSLUSBSA-N

> <FORMULA>
C26H40O3

> <MOLECULAR_WEIGHT>
400.603

> <EXACT_MASS>
400.297745148

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
48.28489508213265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl heptanoate

> <JCHEM_LOGP>
6.281640972666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.905923536754653

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
116.84129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16625

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prasterone enantate

> <SYNONYMS>
Dehydroepiandrosterone enanthate; DHEA enantate; DHEA enanthate; Prasterone enanthate

$$$$