6433099
  -OEChem-10051720473D

 66 70  0     0  0  0  0  0  0999 V2000
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   -6.9173    0.5024    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1503    1.2171   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0384   -0.5249    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0206   -0.1057   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1234    1.6837   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9679    2.3303    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4636   -1.3624   -2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6008    1.7409    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.1007    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8797   -3.2830    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -2.3253   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -4.4782    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -3.5204   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -4.5969    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4821    2.6609   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7322    0.1708    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -1.0036    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416    0.6150    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    2.6058    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1552   -2.1496   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05414

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(N(CC2=CC=C(OCCN3CCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3

> <INCHI_KEY>
JICOGKJOQXTAIP-UHFFFAOYSA-N

> <FORMULA>
C29H32N2O3

> <MOLECULAR_WEIGHT>
456.576

> <EXACT_MASS>
456.2412929

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9785580178426896

> <JCHEM_AVERAGE_POLARIZABILITY>
52.18092713858997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-3-methyl-1-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1H-indol-5-ol

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.815931636846664

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.158981096752175

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50595033964764

> <JCHEM_PKA_STRONGEST_BASIC>
8.77122321642949

> <JCHEM_POLAR_SURFACE_AREA>
57.86

> <JCHEM_REFRACTIVITY>
137.29479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$