68947
  -OEChem-10051719373D

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   -4.9662    0.4906   -1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.7511   -0.3413 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8909    0.4776   -0.0958 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7062   -0.7110    0.4875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1058    0.5717    0.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4778    0.6515    0.8522 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1211    1.7280   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    1.8513    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.0995   -0.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9491   -1.9294   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -1.9889    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842   -1.4062   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -0.6653    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -1.9038    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    0.6555    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    1.8764    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    0.8096    2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    1.7149   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -0.7234   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    0.4964   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -0.7541   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -0.6570    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    0.4625   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    1.6895   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    2.6320   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    2.1133    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    2.6994   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    0.2585   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -2.8141   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -2.2127    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -2.8532    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -2.1772   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -1.5976   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -1.9168   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.8751    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -2.8302    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    1.5476    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    0.7792    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -0.1943    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    2.8044    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 11  1  0  0  0  0
  2 49  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01521

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(Cl)C(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1

> <INCHI_KEY>
KCZCIYZKSLLNNH-FBPKJDBXSA-N

> <FORMULA>
C19H27ClO2

> <MOLECULAR_WEIGHT>
322.869

> <EXACT_MASS>
322.169957815

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3061538000969396e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01725838262883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9aR,9bS,11aS)-6-chloro-1-hydroxy-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>
3.57

> <JCHEM_LOGP>
3.7543756143333336

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.377705208103595

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839901671797954

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.22109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$