Mrv1718009251814152D          

 39 43  0  0  0  0            999 V2000
    2.5971    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7243    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    3.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7531   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728   -0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    2.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    2.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    2.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    1.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    2.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -3.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    2.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -0.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239    1.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137   -3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -3.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    0.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -2.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 17  4  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18  5  2  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19 13  2  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 18  1  0  0  0  0
 27  1  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28  2  1  0  0  0  0
 28 14  1  0  0  0  0
 28 22  1  0  0  0  0
 29 11  1  0  0  0  0
 29 24  1  0  0  0  0
 29 28  1  0  0  0  0
 31 20  2  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 26  2  0  0  0  0
 35 29  1  0  0  0  0
 36 30  2  0  0  0  0
 37 30  2  0  0  0  0
 38 16  1  0  0  0  0
 38 26  1  0  0  0  0
 39 15  1  0  0  0  0
 39 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05410

> <DATABASE_NAME>
drugbank

> <SMILES>
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)COC(=O)C1=CC=CC(CON(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H35NO9/c1-27-10-8-20(31)13-19(27)6-7-21-22-9-11-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-4-17(12-18)15-39-30(36)37/h3-5,12-13,21-23,25,32,35H,6-11,14-16H2,1-2H3

> <INCHI_KEY>
MBODWAULVMWNDB-UHFFFAOYSA-N

> <FORMULA>
C29H35NO9

> <MOLECULAR_WEIGHT>
541.597

> <EXACT_MASS>
541.231181711

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.81655716023855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-oxoethyl 3-[(nitrooxy)methyl]benzoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.9280680710000015

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.879330820937497

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.612693557831253

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846864233902269

> <JCHEM_POLAR_SURFACE_AREA>
155.95

> <JCHEM_REFRACTIVITY>
140.73189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1,10-dihydroxy-9a,11a-dimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-2-oxoethyl 3-[(nitrooxy)methyl]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05410

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NCX 1022

$$$$