961704
  -OEChem-10051720553D

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    3.0500   -1.3023   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9427   -2.4952   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071   -3.8713   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    0.0840   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1538    0.7790   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5695    0.8201   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1758   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    2.2172   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.8825   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.0017   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0635   -2.6762   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9911   -3.7315    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07061

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CNC1CCCCC1)CN1C2=C(CCCC2)C2=C1C=CC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1

> <INCHI_KEY>
AXYFCRIRLKSCRR-SFHVURJKSA-N

> <FORMULA>
C22H32N2O

> <MOLECULAR_WEIGHT>
340.5023

> <EXACT_MASS>
340.251463656

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993825279393892

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20896723948864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(cyclohexylamino)-3-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.829985308333334

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.424677419608514

> <JCHEM_PKA_STRONGEST_BASIC>
10.209140937605289

> <JCHEM_POLAR_SURFACE_AREA>
37.19

> <JCHEM_REFRACTIVITY>
104.29719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$