24856363
  -OEChem-10051721093D

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    6.3082    1.8913    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    1.9089   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    2.2181   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0260    0.5864    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    0.5806   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.4923   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6438   -0.7326   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -0.3466   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2911   -1.8490    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9720   -0.7661    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.9301   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -2.9374    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -0.9968    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -1.1607   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0424    3.2461    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07835

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1C1=CC=C(C=C1)C(=O)NCC1CC1)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)

> <INCHI_KEY>
BOPSUAHGQHFKGG-UHFFFAOYSA-N

> <FORMULA>
C22H24N2O2

> <MOLECULAR_WEIGHT>
348.4382

> <EXACT_MASS>
348.183778022

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3737247853360097e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
40.4053260470309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-cyclopropyl-N4'-(cyclopropylmethyl)-6-methyl-[1,1'-biphenyl]-3,4'-dicarboxamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.5286670973333343

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.531916768043146

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.784062970989611

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4602251522243808

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
103.33879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$