
 CID 45269876

 50 53  0  0  0  0  0  0  0  0999 V2000
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    5.5921   -0.2801    0.7220 C   0  0  0  0  0
    6.6792   -0.4989   -0.2480 N   0  0  0  0  0
    6.7002   -1.7170   -0.9461 C   0  0  0  0  0
    5.6038   -2.2036   -1.6815 C   0  0  0  0  0
    4.3520   -1.5667   -1.7865 N   0  0  0  0  0
    5.7480   -3.4317   -2.3551 C   0  0  0  0  0
    6.9421   -4.1529   -2.3193 C   0  0  0  0  0
    8.0324   -3.6680   -1.6070 C   0  0  0  0  0
    7.9140   -2.4435   -0.9513 C   0  0  0  0  0
    9.1339   -4.4738   -1.6351 O   0  0  0  0  0
   10.1805   -4.1876   -0.7226 C   0  0  0  0  0
   11.0752   -5.2001   -0.7596 F   0  0  0  0  0
   10.8195   -3.0491   -1.0642 F   0  0  0  0  0
    9.7209   -4.0844    0.5431 F   0  0  0  0  0
    5.5850   -1.3260    1.8344 C   0  0  0  0  0
    4.6172   -2.3410    1.9138 C   0  0  0  0  0
    4.6219   -3.3006    2.9286 C   0  0  0  0  0
    5.6039   -3.2745    3.9084 C   0  0  0  0  0
    6.5849   -2.2893    3.8582 C   0  0  0  0  0
    6.5814   -1.3328    2.8313 C   0  0  0  0  0
    7.8785   -0.1827    2.8510 Cl  0  0  0  0  0
    3.6309   -2.4375    1.0149 F   0  0  0  0  0
    3.5191    1.1443    0.7255 C   0  0  0  0  0
    3.9100    1.6270    1.7899 O   0  0  0  0  0
    2.2768    1.6906    0.0643 C   0  0  0  0  0
    0.9180   -0.4025    0.4473 C   0  0  0  0  0
    0.6169    1.8926   -2.1314 H   0  0  0  0  0
   -0.3843    1.7221   -0.6833 H   0  0  0  0  0
   -0.3035    0.4049   -1.8636 H   0  0  0  0  0
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    7.3591   -2.2711    4.6221 H   0  0  0  0  0
    1.6679    2.1894    0.8279 H   0  0  0  0  0
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    1.7045   -0.8752    1.0420 H   0  0  0  0  0
    0.3410   -1.2037   -0.0269 H   0  0  0  0  0
    0.2525    0.1163    1.1469 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CID 45269876

>  <PubChem CID>
45269876

>  <Formula>
C22H19ClF4N2O2

>  <Molecular Weight>
454.850000

>  <IUPAC Name>
6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-3-(trifluoromethoxy)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1(CC2=C(C(NC3=C(N2)C=CC(=C3)OC(F)(F)F)C4=C(C=CC=C4Cl)F)C(=O)C1)C

>  <Isomeric SMILES>
CC1(CC2=C(C(NC3=C(N2)C=CC(=C3)OC(F)(F)F)C4=C(C=CC=C4Cl)F)C(=O)C1)C

>  <InChI Std. ID>
InChI=1S/C22H19ClF4N2O2/c1-21(2)9-16-19(17(30)10-21)20(18-12(23)4-3-5-13(18)24)29-15-8-11(31-22(25,26)27)6-7-14(15)28-16/h3-8,20,28-29H,9-10H2,1-2H3

>  <InChI Key>
JMKGZICOFYMWOS-UHFFFAOYSA-N

