Mrv1909 02082018532D          

 41 44  0  0  0  0            999 V2000
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   -6.7774   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6368   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -0.9583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9209   -0.1314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6320    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2076    0.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9325    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    1.3456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9283    0.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1992    2.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -0.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4937   -1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -2.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3480   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7774   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4924   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 19  1  6  0  0  0
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 10 20  1  1  0  0  0
  5  4  2  0  0  0  0
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  4  1  1  0  0  0  0
 17 22  1  1  0  0  0
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  2  3  1  0  0  0  0
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  1  2  2  0  0  0  0
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  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03860

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCCC(=O)N(C)CCCC)[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1

> <INCHI_KEY>
BVVFOLSZMQVDKV-KXQIQQEYSA-N

> <FORMULA>
C34H55NO3

> <MOLECULAR_WEIGHT>
525.8054

> <EXACT_MASS>
525.418194631

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.27961842005827364

> <JCHEM_AVERAGE_POLARIZABILITY>
66.77983629455096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <ALOGPS_LOGP>
7.88

> <JCHEM_LOGP>
8.122273841999998

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377686077764185

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.320842869410328

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5611424413508245

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
157.6179

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03860

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00529

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ICI-164384

$$$$