9906614
  -OEChem-10051722153D

 56 59  0     1  0  0  0  0  0999 V2000
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    6.3803    0.4865    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    0.5058   -0.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2304   -0.7441    0.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1638   -0.6713   -0.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8950    0.5749    0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3734    1.7381    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    0.0956    0.4992 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3884    0.6350   -0.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0667    1.8648   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -1.9158   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057   -1.3936    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    0.7199   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -1.9112   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -0.6687    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    1.8530    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -1.9169   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    0.7792   -1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    0.8430    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    1.8677    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -0.6703    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886   -2.1745    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028    0.5607    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -3.2421    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395    2.0690    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.7928    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -0.5739   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322    0.4442    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.6810    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    2.6548    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    2.1305   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    2.7082    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -2.8203    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -2.1306   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    0.8408   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -0.1093   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102    1.6307   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -2.8615   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    1.8507    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    2.7940   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    0.7691   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -0.0356   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    1.7202   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    2.6648    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    2.0634   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    1.1648    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.5726    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11529

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC(=C)[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3/t17-,18+,20+,21-,22+,23+/m1/s1

> <INCHI_KEY>
OKHAOBQKCCIRLO-IBVJIVQJSA-N

> <FORMULA>
C23H30O3

> <MOLECULAR_WEIGHT>
354.49

> <EXACT_MASS>
354.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.905681968140556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyl-13-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-5-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.3778996380000006

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.352511684802856

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.214330234118858

> <JCHEM_PKA_STRONGEST_BASIC>
-4.017246441828116

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
103.67599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melengestrol

> <JCHEM_VEBER_RULE>
0

$$$$