9817955
  -OEChem-10071916263D

 50 53  0     1  0  0  0  0  0999 V2000
    0.6709   -2.5081   -0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638    0.6715   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196    0.7642    1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    0.8168   -0.3602 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8829   -0.4557    0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6396    0.5543   -0.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1582   -0.3488    0.1601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6721   -0.5562   -0.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0489   -1.3706    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -1.6543    0.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0893    0.1338    0.7877 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2428    1.7311    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    1.8864   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    1.2829    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    0.8004   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    1.6731   -1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -1.2180   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252   -1.1960    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -1.4658   -1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -1.0984    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    1.2203   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    0.3373    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    1.3209   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.0339   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961    0.2010    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -0.9230    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -2.3188    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -2.2096    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   -0.6013    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    1.6646    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    2.7799    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    2.4820   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    2.4796   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    2.1145    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    0.9390    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.2057   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    2.6513   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -1.5761   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -0.5855   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608   -2.0826   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -0.6969    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -2.2516    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -1.3966   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -1.2002   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -2.5208   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -1.4810    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -1.6852   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -3.3233   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938    2.1930   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -0.0728   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 48  1  0  0  0  0
  2 11  1  0  0  0  0
  2 50  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  4 23  1  0  0  0  0
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  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02837

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13?,14?,15-,16-,17?,18-,19-/m0/s1

> <INCHI_KEY>
YQDZGFAYWGWSJK-UALLODJUSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.66564160221659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9aR,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.056658500666667

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.112567522043946

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.483086115740239

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8462904177952044

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.0223

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$