22295472
  -OEChem-10261720053D

 43 46  0     1  0  0  0  0  0999 V2000
   -5.0454    1.2053    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -2.5306   -1.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    0.3695   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -0.5571    0.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7325    0.6161   -0.3300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5842   -0.6715    0.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1331    0.6327    0.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0965    1.9096    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.7337    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    1.8982   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -1.8750    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    0.3546    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -1.1136    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    0.5593    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    0.5408   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -1.9998    0.2120 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2892   -0.6900    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.7254    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -0.7361   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    1.6632    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.4328   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -0.3581    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.7801   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    0.6914    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    2.0506    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    2.7776   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -2.5627    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -2.1246   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    1.9984   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    2.7989    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -2.7955    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -1.7522    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -1.2036    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423   -1.5505   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    0.5654   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -0.3617   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    1.3909   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -2.7107    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    2.7084    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -1.7011   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -3.4033   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    2.5829    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   -0.5636   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01662

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HTORTGVWUGQTHQ-UHOVARLQSA-N/SDF?record_type=3d

> <SMILES>
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=C3C=CC(O)=C4)[C@@H]1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16-,18+/m1/s1

> <INCHI_KEY>
HTORTGVWUGQTHQ-UHOVARLQSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.371

> <EXACT_MASS>
286.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.9822111436591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.0782179670000014

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579441554006664

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.622256563677448

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0575317375184197

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
80.59789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$