28417
  -OEChem-10051719353D

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    2.1717    0.7469    0.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7606    1.0790   -0.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2741   -0.3721    0.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5693   -1.4075   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    1.8640    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    2.1918    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    1.1355    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    1.2908    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154    0.0045   -2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2890   -1.0766    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9910   -1.8002    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -1.6498    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8205    1.4376   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4696   -2.4447   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0113   -2.3305   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    2.4897    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4858   -0.8217   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    0.2041   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    2.9374   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01406

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

> <INCHI_KEY>
POZRVZJJTULAOH-LHZXLZLDSA-N

> <FORMULA>
C22H27NO2

> <MOLECULAR_WEIGHT>
337.4553

> <EXACT_MASS>
337.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7616601428879563e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43900475915706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.462082191666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.59493194220648

> <JCHEM_PKA_STRONGEST_BASIC>
0.24625761539361118

> <JCHEM_POLAR_SURFACE_AREA>
46.260000000000005

> <JCHEM_REFRACTIVITY>
98.5352

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$