
 CID 45273328

 50 54  0  0  0  0  0  0  0  0999 V2000
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    5.1480    0.2074   -0.1168 C   0  0  0  0  0
    4.3727    1.3561   -0.3736 C   0  0  0  0  0
    3.0020    1.2779   -0.6269 C   0  0  0  0  0
    6.5197    0.4062    0.1302 N   0  0  0  0  0
    7.4537   -0.3845    0.7748 C   0  0  0  0  0
    7.2326   -1.5790    1.3682 C   0  0  0  0  0
    5.9423   -2.3620    1.3969 C   0  0  0  0  0
    5.1887   -2.2478    0.1355 N   0  0  0  0  0
    5.0418   -2.2094    2.6196 C   0  0  0  0  0
    5.0958   -1.0857    3.4586 C   0  0  0  0  0
    4.2493   -0.9368    4.5589 C   0  0  0  0  0
    3.3184   -1.9209    4.8615 C   0  0  0  0  0
    3.2383   -3.0511    4.0544 C   0  0  0  0  0
    4.0843   -3.1921    2.9444 C   0  0  0  0  0
    3.8718   -4.6269    1.9953 Cl  0  0  0  0  0
    5.9793   -0.1005    3.2474 F   0  0  0  0  0
    8.3543   -2.2676    2.0993 C   0  0  0  0  0
    8.1606   -3.3257    2.6985 O   0  0  0  0  0
    9.7371   -1.6708    2.0639 C   0  0  0  0  0
    9.6344   -0.1587    2.0745 C   0  0  0  0  0
    8.8215    0.2887    0.8597 C   0  0  0  0  0
   10.9857    0.4735    2.1262 C   0  0  0  0  0
   11.7605    0.9407    3.1681 C   0  0  0  0  0
   12.9554    1.4304    2.5890 C   0  0  0  0  0
   12.8351    1.2288    1.2346 C   0  0  0  0  0
   11.6461    0.6409    0.9454 O   0  0  0  0  0
    0.3982    0.8956   -0.8346 H   0  0  0  0  0
    0.4183   -0.7598   -0.2243 H   0  0  0  0  0
    0.7535   -0.4421   -1.9477 H   0  0  0  0  0
    2.6301   -2.0761   -0.4023 H   0  0  0  0  0
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    4.3293   -0.0439    5.1721 H   0  0  0  0  0
    2.6592   -1.8095    5.7185 H   0  0  0  0  0
    2.5096   -3.8235    4.2906 H   0  0  0  0  0
   10.2835   -2.0169    2.9499 H   0  0  0  0  0
   10.2606   -2.0486    1.1778 H   0  0  0  0  0
    9.0900    0.1524    2.9786 H   0  0  0  0  0
    9.3564    0.0838   -0.0779 H   0  0  0  0  0
    8.7014    1.3796    0.9164 H   0  0  0  0  0
   11.4952    0.9270    4.2164 H   0  0  0  0  0
   13.8009    1.8745    3.0949 H   0  0  0  0  0
   13.4734    1.4343    0.3865 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
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  5  6  1  0  0  0
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M  END

>  <Chemical Name>
CID 45273328

>  <PubChem CID>
45273328

>  <Formula>
C24H20ClFN2O2

>  <Molecular Weight>
422.884000

>  <IUPAC Name>
6-(2-chloro-6-fluorophenyl)-9-(furan-2-yl)-3-methyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=C1)NC3=C(C(N2)C4=C(C=CC=C4Cl)F)C(=O)CC(C3)C5=CC=CO5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)NC3=C(C(N2)C4=C(C=CC=C4Cl)F)C(=O)CC(C3)C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C24H20ClFN2O2/c1-13-7-8-17-18(10-13)28-24(22-15(25)4-2-5-16(22)26)23-19(27-17)11-14(12-20(23)29)21-6-3-9-30-21/h2-10,14,24,27-28H,11-12H2,1H3

>  <InChI Key>
GNGGHMGWVRDRIC-UHFFFAOYSA-N

