71301
  -OEChem-10051720433D

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   -7.9387    1.5300   -1.4082 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0002   -0.0001    0.9357 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    1.3401    0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5117   -1.3400    0.0079 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4780    1.9894    0.9203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4780   -1.9895    0.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3167    2.3999   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -2.3998   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    0.9755    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -0.9759    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    1.7095   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976   -1.7094   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    0.5848   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -0.5847   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    0.0574    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -0.0574    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    0.0319   -1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1623   -0.0318   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615   -0.9798    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615    0.9798    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231   -1.0124   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8231    1.0125   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -1.5152    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251    1.5152    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.6836   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -0.6895   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    2.5876    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -2.5923    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640    3.0715   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    3.0105   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -3.0693   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -3.0141   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3770   -0.4783    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -1.5255    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231    2.4425   -2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    1.2993   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -2.4426   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -1.2993   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    0.4937    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    3.7083    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -3.3145    2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04861

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2

> <INCHI_KEY>
KOHIRBRYDXPAMZ-UHFFFAOYSA-N

> <FORMULA>
C22H25F2NO4

> <MOLECULAR_WEIGHT>
405.435

> <EXACT_MASS>
405.175164703

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.987478216803634

> <JCHEM_AVERAGE_POLARIZABILITY>
41.98363446455407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}ethan-1-ol

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
3.2084032136666663

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.124845260301207

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.520145467804792

> <JCHEM_PKA_STRONGEST_BASIC>
8.896874562563115

> <JCHEM_POLAR_SURFACE_AREA>
70.95

> <JCHEM_REFRACTIVITY>
103.31720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$