69996802
  -OEChem-10061700153D

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    2.1092   -0.6897   -0.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7152   -0.6964    0.3687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0501    0.5682   -0.1229 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9211    0.5460    0.1812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7681    1.8679    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    1.7827   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    0.6393    0.5032 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0563   -1.8613   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.9556    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509    0.1679   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -1.3388   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -0.6728    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.9246    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    0.6855    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    1.8456   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    1.7896    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -0.7406   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166    0.5045   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633   -0.6437   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -0.6629    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7398   -2.7695   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01496

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C(O)=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,21H,2-9H2,1H3/t10-,11-,12-,14+,18+/m1/s1

> <INCHI_KEY>
BCVWOEMXIUATAJ-ATYZGLLASA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.387

> <EXACT_MASS>
288.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.413168546046826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-6-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
3.110246202

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.958753718886705

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.21960817169385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.695603385681655

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
81.09979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,15S)-6-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$