
 CHEMBL17828

 85 90  0  0  0  0  0  0  0  0999 V2000
    1.4243   -1.4493   -0.0223 C   0  0  0  0  0
    0.3865   -1.8438   -1.0788 C   0  0  0  0  0
    0.7192   -1.3396   -2.4641 C   0  0  0  0  0
    1.6047   -0.3391   -2.6392 C   0  0  0  0  0
    2.3130    0.3693   -1.5210 C   0  0  0  0  0
    1.7591    0.0451   -0.1182 C   0  0  0  0  0
    2.6953    0.3760    0.9659 N   0  0  0  0  0
    2.9519    1.8088    1.0910 C   0  0  0  0  0
    3.8703    2.0515    2.2898 C   0  0  0  0  0
    4.1479    3.5432    2.4837 C   0  0  0  0  0
    5.0300    3.7812    3.7102 C   0  0  0  0  0
    5.2019    5.2750    3.9922 C   0  0  0  0  0
    5.9479    5.4361    5.2383 N   0  0  0  0  0
    6.0762    6.8345    5.6766 C   0  0  0  0  0
    6.9870    6.8693    6.9120 C   0  0  0  0  0
    7.1998    8.3062    7.3999 C   0  0  0  0  0
    5.9189    9.0967    7.5250 C   0  0  0  0  0
    4.8009    8.6947    6.8902 C   0  0  0  0  0
    4.7145    7.4774    6.0157 C   0  0  0  0  0
    5.9588   10.2258    8.4168 C   0  0  0  0  0
    4.8919   10.5999    9.2116 C   0  0  0  0  0
    5.2599   11.6918    9.9465 N   0  0  0  0  0
    6.5555   12.0462    9.6547 C   0  0  0  0  0
    7.0249   11.1494    8.6895 C   0  0  0  0  0
    8.3479   11.3232    8.2202 C   0  0  0  0  0
    9.1457   12.3615    8.7296 C   0  0  0  0  0
    8.6403   13.2207    9.7078 C   0  0  0  0  0
    7.3334   13.0838   10.1818 C   0  0  0  0  0
   10.5487   12.5637    8.2756 C   0  0  0  0  0
   11.3617   13.1830    8.9490 O   0  0  0  0  0
   10.8983   12.0618    7.0519 N   0  0  0  0  0
    0.1042   -2.0486   -3.5549 C   0  0  0  0  0
    0.7545   -2.3114   -4.7455 C   0  0  0  0  0
   -0.0941   -3.0101   -5.5572 N   0  0  0  0  0
   -1.2959   -3.2171   -4.9230 C   0  0  0  0  0
   -1.2104   -2.6184   -3.6619 C   0  0  0  0  0
   -2.3463   -2.6922   -2.8212 C   0  0  0  0  0
   -3.5036   -3.3594   -3.2586 C   0  0  0  0  0
   -3.5345   -3.9599   -4.5193 C   0  0  0  0  0
   -2.4345   -3.8926   -5.3772 C   0  0  0  0  0
   -4.7139   -3.4768   -2.4001 C   0  0  0  0  0
   -5.5579   -4.3437   -2.5913 O   0  0  0  0  0
   -4.8783   -2.5558   -1.4029 N   0  0  0  0  0
    1.0276   -1.6910    0.9721 H   0  0  0  0  0
    2.3320   -2.0529   -0.1582 H   0  0  0  0  0
   -0.5801   -1.4269   -0.7729 H   0  0  0  0  0
    0.2957   -2.9369   -1.0703 H   0  0  0  0  0
    1.8590   -0.0031   -3.6417 H   0  0  0  0  0
    3.3753    0.0988   -1.5803 H   0  0  0  0  0
    2.2496    1.4497   -1.6970 H   0  0  0  0  0
    0.8271    0.6064    0.0366 H   0  0  0  0  0
    3.5738   -0.1248    0.8326 H   0  0  0  0  0
    2.0090    2.3479    1.2398 H   0  0  0  0  0
    3.4315    2.2011    0.1876 H   0  0  0  0  0
    4.8196    1.5193    2.1488 H   0  0  0  0  0
    3.4047    1.6468    3.1976 H   0  0  0  0  0
    3.1971    4.0767    2.6044 H   0  0  0  0  0
    4.6377    3.9515    1.5915 H   0  0  0  0  0
    6.0097    3.3115    3.5561 H   0  0  0  0  0
    4.5730    3.2952    4.5820 H   0  0  0  0  0
    4.2087    5.7285    4.0702 H   0  0  0  0  0
    5.7329    5.7561    3.1625 H   0  0  0  0  0
    6.8738    5.0209    5.1341 H   0  0  0  0  0
    6.5599    7.4163    4.8798 H   0  0  0  0  0
    7.9646    6.4264    6.6824 H   0  0  0  0  0
    6.5495    6.2702    7.7222 H   0  0  0  0  0
    7.8573    8.8107    6.6821 H   0  0  0  0  0
    7.7274    8.2589    8.3606 H   0  0  0  0  0
    3.8738    9.2504    7.0077 H   0  0  0  0  0
    4.0713    6.7501    6.5283 H   0  0  0  0  0
    4.2024    7.7575    5.0874 H   0  0  0  0  0
    3.9044   10.1738    9.3292 H   0  0  0  0  0
    4.6721   12.1670   10.6176 H   0  0  0  0  0
    8.7488   10.6355    7.4879 H   0  0  0  0  0
    9.2690   14.0141   10.1095 H   0  0  0  0  0
    6.9449   13.7588   10.9380 H   0  0  0  0  0
   10.2187   11.7639    6.3683 H   0  0  0  0  0
   11.8270   12.2941    6.7241 H   0  0  0  0  0
    1.7549   -2.0731   -5.0815 H   0  0  0  0  0
    0.1275   -3.3386   -6.4870 H   0  0  0  0  0
   -2.3075   -2.2547   -1.8325 H   0  0  0  0  0
   -4.4292   -4.4879   -4.8463 H   0  0  0  0  0
   -2.4684   -4.3564   -6.3581 H   0  0  0  0  0
   -4.3446   -1.7011   -1.3500 H   0  0  0  0  0
   -5.7519   -2.5989   -0.8939 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
 10 11  1  0  0  0
 10 57  1  0  0  0
 10 58  1  0  0  0
 11 12  1  0  0  0
 11 59  1  0  0  0
 11 60  1  0  0  0
 12 13  1  0  0  0
 12 61  1  0  0  0
 12 62  1  0  0  0
 13 14  1  0  0  0
 13 63  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 64  1  0  0  0
 15 16  1  0  0  0
 15 65  1  0  0  0
 15 66  1  0  0  0
 16 17  1  0  0  0
 16 67  1  0  0  0
 16 68  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 69  1  0  0  0
 19 70  1  0  0  0
 19 71  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 72  1  0  0  0
 22 23  1  0  0  0
 22 73  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 74  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 75  1  0  0  0
 28 76  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 77  1  0  0  0
 31 78  1  0  0  0
 32 36  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 79  1  0  0  0
 34 35  1  0  0  0
 34 80  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 81  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 82  1  0  0  0
 40 83  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 84  1  0  0  0
 43 85  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL17828

>  <PubChem CID>
44457909

>  <Formula>
C35H42N6O2

>  <Molecular Weight>
578.761000

>  <IUPAC Name>
3-[4-[5-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]pentylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(=CCC1NCCCCCNC2CCC(=CC2)C3=CNC4=C3C=C(C=C4)C(=O)N)C5=CNC6=C5C=C(C=C6)C(=O)N

>  <Isomeric SMILES>
C1CC(=CCC1NCCCCCNC2CCC(=CC2)C3=CNC4=C3C=C(C=C4)C(=O)N)C5=CNC6=C5C=C(C=C6)C(=O)N

>  <InChI Std. ID>
InChI=1S/C35H42N6O2/c36-34(42)24-8-14-32-28(18-24)30(20-40-32)22-4-10-26(11-5-22)38-16-2-1-3-17-39-27-12-6-23(7-13-27)31-21-41-33-15-9-25(35(37)43)19-29(31)33/h4,6,8-9,14-15,18-21,26-27,38-41H,1-3,5,7,10-13,16-17H2,(H2,36,42)(H2,37,43)

>  <InChI Key>
FXKBWZCJAKRZGY-UHFFFAOYSA-N

