Mrv1909 10142220422D          

 34 37  0  0  1  0            999 V2000
   -5.0686   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898   -1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -1.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -1.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   -0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -0.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9448   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -0.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7818   -0.5786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5238   -0.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5858    0.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3927    0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0281   -0.2431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8136    0.7860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686    1.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    0.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -1.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -0.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -0.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
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 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  6  0  0  0
 24 12  1  0  0  0  0
 22 24  1  0  0  0  0
 25 14  1  0  0  0  0
 22 25  1  0  0  0  0
 26  4  1  6  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 25 26  1  0  0  0  0
 27  5  1  6  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 24 27  1  0  0  0  0
 28 21  2  0  0  0  0
 29 28  1  0  0  0  0
 19 30  1  6  0  0  0
 22 31  1  6  0  0  0
 23 32  1  1  0  0  0
 24 33  1  1  0  0  0
 25 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DB05185

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=C\C(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21+/t19-,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
QNTASHOAVRSLMD-SIWSWZRQSA-N

> <FORMULA>
C27H45NO

> <MOLECULAR_WEIGHT>
399.663

> <EXACT_MASS>
399.350115073

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002000448221927955

> <JCHEM_AVERAGE_POLARIZABILITY>
51.560390212520225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,3aS,3bS,7E,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ylidene]hydroxylamine

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
7.689614764666666

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.45979839199797

> <JCHEM_PKA_STRONGEST_BASIC>
3.3706768411232084

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
123.38679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05185

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Olesoxime

> <SYNONYMS>
(EZ)-N-(CHOLEST-4-EN-3-YLIDENE)HYDROXYLAMINE; 4-Cholesten-3-one, oxime; cholest-4-en-3-one, oxime

$$$$