
 Conivaptan

 64 69  0  0  0  0  0  0  0  0999 V2000
    9.3083    1.5332   -3.7854 C   0  0  0  0  0
    9.5517    1.9182   -2.3784 C   0  0  0  0  0
   10.3851    1.3382   -1.5311 N   0  0  0  0  0
   10.2375    2.0186   -0.3503 C   0  0  0  0  0
    9.3461    3.0519   -0.4944 C   0  0  0  0  0
    8.8996    2.9723   -1.7823 N   0  0  0  0  0
    8.9490    4.0456    0.5207 C   0  0  0  0  0
    8.3191    3.3471    1.7277 C   0  0  0  0  0
    9.0006    2.2017    2.3595 N   0  0  0  0  0
   10.4080    1.9917    2.1599 C   0  0  0  0  0
   11.2425    1.8825    3.2870 C   0  0  0  0  0
   12.5940    1.5539    3.1552 C   0  0  0  0  0
   13.1342    1.3164    1.8951 C   0  0  0  0  0
   12.3334    1.4464    0.7614 C   0  0  0  0  0
   10.9818    1.8100    0.8749 C   0  0  0  0  0
    8.2412    1.5723    3.3792 C   0  0  0  0  0
    7.1829    2.0665    3.7779 O   0  0  0  0  0
    8.6187    0.2418    3.9608 C   0  0  0  0  0
    9.3642   -0.7196    3.2770 C   0  0  0  0  0
    9.6371   -1.9615    3.8704 C   0  0  0  0  0
    9.1280   -2.2902    5.1347 C   0  0  0  0  0
    8.3566   -1.3476    5.8095 C   0  0  0  0  0
    8.1045   -0.0950    5.2251 C   0  0  0  0  0
    9.4201   -3.5799    5.6208 N   0  0  0  0  0
    9.0767   -4.1505    6.8405 C   0  0  0  0  0
    8.4425   -3.6293    7.7446 O   0  0  0  0  0
    9.6039   -5.5465    6.9913 C   0  0  0  0  0
   10.9795   -5.7139    6.7099 C   0  0  0  0  0
   11.5761   -6.9704    6.7454 C   0  0  0  0  0
   10.8090   -8.0773    7.0702 C   0  0  0  0  0
    9.4566   -7.9172    7.3822 C   0  0  0  0  0
    8.8135   -6.6534    7.3777 C   0  0  0  0  0
    7.3769   -6.6135    7.7610 C   0  0  0  0  0
    6.9211   -7.3565    8.8735 C   0  0  0  0  0
    5.5697   -7.4080    9.2209 C   0  0  0  0  0
    4.6352   -6.6978    8.4803 C   0  0  0  0  0
    5.0567   -5.9407    7.3890 C   0  0  0  0  0
    6.4111   -5.9101    7.0286 C   0  0  0  0  0
    8.9550    2.3864   -4.3784 H   0  0  0  0  0
    8.5515    0.7438   -3.8378 H   0  0  0  0  0
   10.2278    1.1603   -4.2483 H   0  0  0  0  0
    8.2259    3.5793   -2.2301 H   0  0  0  0  0
    9.8330    4.6138    0.8389 H   0  0  0  0  0
    8.2421    4.7725    0.1054 H   0  0  0  0  0
    8.1577    4.0990    2.5121 H   0  0  0  0  0
    7.3220    2.9936    1.4322 H   0  0  0  0  0
   10.8485    2.0610    4.2844 H   0  0  0  0  0
   13.2199    1.4748    4.0393 H   0  0  0  0  0
   14.1819    1.0449    1.7906 H   0  0  0  0  0
   12.7669    1.2794   -0.2230 H   0  0  0  0  0
    9.7337   -0.5404    2.2718 H   0  0  0  0  0
   10.2444   -2.6696    3.3152 H   0  0  0  0  0
    7.9193   -1.5622    6.7804 H   0  0  0  0  0
    7.4752    0.6138    5.7628 H   0  0  0  0  0
    9.9359   -4.1700    4.9817 H   0  0  0  0  0
   11.6011   -4.8517    6.4726 H   0  0  0  0  0
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   11.2571   -9.0680    7.0932 H   0  0  0  0  0
    8.8882   -8.8149    7.6292 H   0  0  0  0  0
    7.6264   -7.9122    9.4879 H   0  0  0  0  0
    5.2497   -8.0035   10.0772 H   0  0  0  0  0
    3.5848   -6.7259    8.7516 H   0  0  0  0  0
    4.3327   -5.3715    6.8131 H   0  0  0  0  0
    6.6927   -5.3228    6.1590 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 31 32  2  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
 35 61  1  0  0  0
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 37 38  2  0  0  0
 37 63  1  0  0  0
 38 64  1  0  0  0
M  END

>  <Chemical Name>
Conivaptan

>  <PubChem CID>
151171

>  <Formula>
C32H26N4O2

>  <Molecular Weight>
498.586000

>  <IUPAC Name>
N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6

>  <Isomeric SMILES>
CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)

>  <InChI Key>
IKENVDNFQMCRTR-UHFFFAOYSA-N

