10089048
  -OEChem-10051721093D

 47 50  0     0  0  0  0  0  0999 V2000
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    5.0867   -0.7236   -1.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034   -1.1399   -0.7442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834   -2.5201   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -3.4872    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335   -3.9320   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753   -0.2224    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    0.7625    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    0.3483    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    1.2937    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    2.1219    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    2.6531    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    0.8380    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    3.0672    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    0.6622   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.5744    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    3.6952    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    0.2227   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -0.0411   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    0.1349    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.9339   -2.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -0.4956   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -1.1252    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   -1.4718    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040   -2.2375   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793   -3.8363    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6712   -4.1364   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461   -4.5814   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -1.5931   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9375    4.1221    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    0.7063    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    3.6529   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    4.7059    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    3.5707    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8789   -0.0600    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.7394   -3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0973   -1.7785    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07811

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN=C(O1)C1=CC=C(C(C)=C1)C1=CC(=CC=C1C)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)

> <INCHI_KEY>
UBVTVSINEVHYSY-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O2

> <MOLECULAR_WEIGHT>
347.4103

> <EXACT_MASS>
347.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.768900424318256e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
39.53487317017514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,1'-biphenyl]-3-carboxamide

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.316469557666668

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.39620363999327

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5606333904227998

> <JCHEM_POLAR_SURFACE_AREA>
68.02

> <JCHEM_REFRACTIVITY>
112.93079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$