Mrv0541 05041400132D          

 37 41  0  0  1  0            999 V2000
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6581   -2.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -3.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -1.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 18  4  2  0  0  0  0
 18  5  1  0  0  0  0
 18 16  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 14  2  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 15  1  0  0  0  0
 24 19  1  1  0  0  0
 25 12  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  1  1  1  0  0  0
 27 15  1  0  0  0  0
 27 25  1  0  0  0  0
 28 13  1  0  0  0  0
 28 17  1  6  0  0  0
 28 27  1  0  0  0  0
 29 16  2  0  0  0  0
 30 21  2  0  0  0  0
 31 29  1  0  0  0  0
 32  2  1  0  0  0  0
 32 17  1  0  0  0  0
 33  3  1  0  0  0  0
 28 33  1  1  0  0  0
 34 16  1  0  0  0  0
 23 35  1  1  0  0  0
 24 36  1  6  0  0  0
 25 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06680

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=N/O)C1=CC=C(C=C1)[C@@]1([H])C[C@@]2(C)[C@@]([H])(CC[C@]2(COC)OC)[C@]2([H])CCC3=CC(=O)CCC3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1

> <INCHI_KEY>
GJMNAFGEUJBOCE-MEQIQULJSA-N

> <FORMULA>
C28H35NO4

> <MOLECULAR_WEIGHT>
449.5818

> <EXACT_MASS>
449.256608613

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2915080535394792

> <JCHEM_AVERAGE_POLARIZABILITY>
51.462166756144455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aS,3bS,10R,11aS)-10-{4-[(E)-(hydroxyimino)methyl]phenyl}-1-methoxy-1-(methoxymethyl)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.278863780333335

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.4625209373762

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.386311355595321

> <JCHEM_PKA_STRONGEST_BASIC>
2.5551800377125735

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
131.27169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06680

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Asoprisnil

> <SYNONYMS>
Asoprisnil

$$$$