26721
  -OEChem-10051719363D

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    0.0140    0.9959   -0.5771 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9618    0.4097    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    1.3727    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3676   -2.0763   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01497

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC3=C4C(OC5[C@@]4(CCN1C)[C@]21CC(C(C)(O)CCC)C5(OC)C=C1)=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17?,18-,21?,22?,23-,24+,25?/m1/s1

> <INCHI_KEY>
CAHCBJPUTCKATP-HBDRVVKHSA-N

> <FORMULA>
C25H33NO4

> <MOLECULAR_WEIGHT>
411.5338

> <EXACT_MASS>
411.240958549

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892377108685508

> <JCHEM_AVERAGE_POLARIZABILITY>
45.53652157059129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,6S)-19-(2-hydroxypentan-2-yl)-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.4724506300221645

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.683286929100834

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.21317258381575

> <JCHEM_PKA_STRONGEST_BASIC>
8.991996311596711

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
116.5142

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$