208951
  -OEChem-10051720443D

 52 56  0     0  0  0  0  0  0999 V2000
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    6.9658   -1.8937    0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -1.3717    0.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.0509    0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7575    0.3331    0.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -0.9078   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.7321    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    0.3211   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -0.5303    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -2.5122    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    0.8371   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -2.1437   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.3460   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    2.1863   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    1.1287   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -0.9482    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -3.0043   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    2.9784   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985    2.4472   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -0.6071   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -2.6630   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857   -0.9194    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252   -1.4646   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874    0.6367    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    1.7967   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925    0.6760    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377    2.9958   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202    1.8752    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    3.0351    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -0.6129   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -1.7060   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -2.5562    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -2.0742    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    0.5704   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.1752   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    0.2362    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -0.8614    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -2.8406    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -3.3645    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    2.6580   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -0.2829    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025   -3.9410   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    4.0157   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    3.0503   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7260    0.6196   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -3.3307   -2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733   -1.2139   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068    1.7836   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1218    3.8990   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2249    1.9060    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
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  8 35  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04888

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC2=C(O1)C(=CC=C2)N1CCN(CC2=CC(=CC=C2)C2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)

> <INCHI_KEY>
CYGODHVAJQTCBG-UHFFFAOYSA-N

> <FORMULA>
C24H23N3O2

> <MOLECULAR_WEIGHT>
385.4583

> <EXACT_MASS>
385.179026995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8454294243817545

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09054142597774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[4-({[1,1'-biphenyl]-3-yl}methyl)piperazin-1-yl]-2,3-dihydro-1,3-benzoxazol-2-one

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.512518764324969

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.468215098528953

> <JCHEM_PKA_STRONGEST_BASIC>
7.749550344753242

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
116.49170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$