5359371
  -OEChem-10051719163D

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    0.3673   -0.9612   -0.7542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3960   -1.7245    0.3650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3670   -0.7472    1.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6929   -0.4522   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -1.9769   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -2.4468    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    0.2715   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    0.3833    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    0.3681   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -2.6904   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -3.3995    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    0.9010    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.4480    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    0.8470   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    2.0361    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    1.9798   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    2.5706    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    0.6069   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037    1.7909   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -2.5163   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.3052    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -1.3120   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209    0.1507   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.5105   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -2.7446   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -3.0147    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -1.7380    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.0011    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    1.2202    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    1.3679   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    0.5149   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -1.9751   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9074   -4.2259    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -3.8428    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -0.0966    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8707    3.4510    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -0.2958   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    1.9741   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00504

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCCC[C@@]11CCN(CC=C)[C@@H]2CC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1

> <INCHI_KEY>
OZYUPQUCAUTOBP-QXAKKESOSA-N

> <FORMULA>
C19H25NO

> <MOLECULAR_WEIGHT>
283.4079

> <EXACT_MASS>
283.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9955510473376938

> <JCHEM_AVERAGE_POLARIZABILITY>
32.623760186027084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-17-(prop-2-en-1-yl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.755367301791382

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.362761115328949

> <JCHEM_PKA_STRONGEST_BASIC>
9.407082507508978

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
87.2436

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$