Mrv1718009221814542D          

 42 47  0  0  0  0            999 V2000
   -2.7246   -1.4525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7308   -2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -2.6884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1589   -1.4401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1621   -2.2678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4596   -3.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831   -2.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856   -3.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    0.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8723    0.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1457   -0.6269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5634    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    0.1939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8793    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -1.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    1.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.6027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5816   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    1.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.6269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3047    1.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7232    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -0.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -1.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245    1.8290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2978    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    3.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    3.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -0.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    1.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    2.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  1  0  0  0
  6  9  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  1  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 26 30  1  1  0  0  0
 27 31  1  0  0  0  0
 27 32  1  1  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 19 24  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 31 33  1  0  0  0  0
 37 38  1  0  0  0  0
 12 40  1  6  0  0  0
 16 41  1  1  0  0  0
  7 10  1  0  0  0  0
 31 42  1  6  0  0  0
  1 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13240

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1

> <INCHI_KEY>
XQCGNURMLWFQJR-ZNDDOCHDSA-N

> <FORMULA>
C30H44O9

> <MOLECULAR_WEIGHT>
548.673

> <EXACT_MASS>
548.298532997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.619530137684514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-3a,5a-dihydroxy-7-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.6881760503333325

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.161941800074093

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182635732712964

> <JCHEM_PKA_STRONGEST_BASIC>
0.2689979295062713

> <JCHEM_POLAR_SURFACE_AREA>
131.75000000000003

> <JCHEM_REFRACTIVITY>
140.027

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cymarin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cymarin

> <SYNONYMS>
Cymarine

$$$$