
 CHEMBL322616

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.4726    0.4141   -1.7165 C   0  0  0  0  0
    1.1955    1.1361   -1.3028 C   0  0  0  0  0
   -0.0368    0.2551   -1.5236 C   0  0  0  0  0
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   -2.2857   -4.3503   -2.3153 O   0  0  0  0  0
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    0.8479   -4.0481   -7.4342 C   0  0  0  0  0
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    2.9183   -3.4613   -8.5520 C   0  0  0  0  0
    2.5446   -4.2224   -9.6573 C   0  0  0  0  0
    1.3272   -4.9101   -9.6808 C   0  0  0  0  0
    0.4997   -4.8051   -8.5560 C   0  0  0  0  0
   -0.7332   -5.3690   -8.3052 N   0  0  0  0  0
   -2.6868   -2.5679   -5.2447 N   0  0  0  0  0
   -2.3870   -1.2430   -5.2525 C   0  0  0  0  0
   -1.4527   -0.7123   -4.6702 O   0  0  0  0  0
   -3.2772   -0.5207   -5.9729 N   0  0  0  0  0
   -0.0540   -0.9066    0.7428 C   0  0  0  0  0
    0.5316   -1.7791    1.6624 C   0  0  0  0  0
    0.3951   -1.5330    3.0286 C   0  0  0  0  0
   -0.3358   -0.4351    3.4564 C   0  0  0  0  0
   -0.9136    0.3680    2.4939 C   0  0  0  0  0
   -0.7968    0.1499    1.1657 N   0  0  0  0  0
    2.4655    0.2587   -2.8029 H   0  0  0  0  0
    3.3428    1.0402   -1.4913 H   0  0  0  0  0
    1.0923    2.0557   -1.8906 H   0  0  0  0  0
    1.2660    1.4406   -0.2527 H   0  0  0  0  0
   -0.9402    0.8092   -1.2407 H   0  0  0  0  0
   -0.1163    0.0925   -2.6034 H   0  0  0  0  0
    1.5102   -2.7738   -0.7421 H   0  0  0  0  0
    1.3184   -2.0309   -2.3065 H   0  0  0  0  0
    2.7841   -0.7761    0.0538 H   0  0  0  0  0
    3.4913   -1.4553   -1.4052 H   0  0  0  0  0
   -2.1152   -1.5106   -0.9303 H   0  0  0  0  0
   -1.1513   -2.9456   -0.5923 H   0  0  0  0  0
   -1.1305   -1.5826   -3.2496 H   0  0  0  0  0
   -3.5186   -5.0609   -4.6041 H   0  0  0  0  0
   -1.9363   -5.8040   -4.4202 H   0  0  0  0  0
   -3.2815   -4.8690   -6.9816 H   0  0  0  0  0
   -2.6398   -6.4623   -6.5792 H   0  0  0  0  0
    0.2651   -4.2062   -4.4512 H   0  0  0  0  0
    0.0626   -2.5922   -5.1082 H   0  0  0  0  0
    2.3802   -2.7698   -6.5781 H   0  0  0  0  0
    3.8694   -2.9346   -8.5546 H   0  0  0  0  0
    3.2098   -4.2836  -10.5155 H   0  0  0  0  0
    1.0415   -5.5033  -10.5430 H   0  0  0  0  0
   -1.2262   -5.9723   -8.9487 H   0  0  0  0  0
   -3.1353   -2.8370   -6.1080 H   0  0  0  0  0
   -4.2424   -0.8149   -5.9243 H   0  0  0  0  0
   -3.1396    0.4800   -5.8943 H   0  0  0  0  0
    1.0928   -2.6510    1.3471 H   0  0  0  0  0
    0.8568   -2.1992    3.7518 H   0  0  0  0  0
   -0.4578   -0.2152    4.5104 H   0  0  0  0  0
   -1.5047    1.2367    2.7684 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
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 14 15  2  0  0  0
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 16 52  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL322616

>  <PubChem CID>
44333661

>  <Formula>
C26H31N5O2

>  <Molecular Weight>
445.567000

>  <IUPAC Name>
3-(carbamoylamino)-N-[(1-pyridin-2-ylcyclohexyl)methyl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(CC1)(CNC(=O)C2(CCC3=C(C2)C4=CC=CC=C4N3)NC(=O)N)C5=CC=CC=N5

>  <Isomeric SMILES>
C1CCC(CC1)(CNC(=O)C2(CCC3=C(C2)C4=CC=CC=C4N3)NC(=O)N)C5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C26H31N5O2/c27-24(33)31-26(14-11-21-19(16-26)18-8-2-3-9-20(18)30-21)23(32)29-17-25(12-5-1-6-13-25)22-10-4-7-15-28-22/h2-4,7-10,15,30H,1,5-6,11-14,16-17H2,(H,29,32)(H3,27,31,33)

>  <InChI Key>
IRZSOKYFEOAUAC-UHFFFAOYSA-N

