
 CHEMBL3325639

 79 83  0  0  0  0  0  0  0  0999 V2000
   12.1258    0.9986   -2.3077 C   0  0  0  0  0
   12.0091    2.1362   -1.3078 C   0  0  0  0  0
   11.1051    1.7702   -0.1334 C   0  0  0  0  0
   10.9792    2.9586    0.8040 C   0  0  0  0  0
   11.8286    3.1473    1.6746 O   0  0  0  0  0
    9.8930    3.9086    0.5807 C   0  0  0  0  0
    9.8896    5.2676    0.8917 C   0  0  0  0  0
    8.6756    5.7732    0.4262 N   0  0  0  0  0
    7.9345    4.7909   -0.1557 N   0  0  0  0  0
    8.6570    3.6866   -0.0418 C   0  0  0  0  0
    8.1686    7.1068    0.3834 C   0  0  0  0  0
    8.5943    8.1202    1.2437 C   0  0  0  0  0
    8.1462    9.4361    1.0524 C   0  0  0  0  0
    7.2657    9.7546    0.0097 C   0  0  0  0  0
    6.7734    8.7250   -0.7868 C   0  0  0  0  0
    7.2128    7.4137   -0.5969 C   0  0  0  0  0
    6.9382   11.1118   -0.1822 N   0  0  0  0  0
    6.2294   11.6575   -1.2453 C   0  0  0  0  0
    5.7725   11.0300   -2.1876 O   0  0  0  0  0
    6.0843   13.1124   -1.1688 C   0  0  0  0  0
    6.1928   13.9136   -0.0427 C   0  0  0  0  0
    5.9079   15.2080   -0.3961 N   0  0  0  0  0
    5.6885   15.2973   -1.7533 C   0  0  0  0  0
    5.7830   13.9965   -2.2624 C   0  0  0  0  0
    5.5946   13.7992   -3.6499 C   0  0  0  0  0
    5.3206   14.8859   -4.4941 C   0  0  0  0  0
    5.2385   16.1691   -3.9532 C   0  0  0  0  0
    5.4080   16.3942   -2.5802 C   0  0  0  0  0
    5.1672   14.6559   -5.9698 C   0  0  0  0  0
    5.8672   16.3159    0.5484 C   0  0  0  0  0
    4.4714   16.5806    1.0773 C   0  0  0  0  0
    3.9551   17.6941    0.9985 O   0  0  0  0  0
    3.8594   15.5139    1.7117 N   0  0  0  0  0
    2.5086   15.6075    2.2587 C   0  0  0  0  0
    1.7606   14.2778    2.1105 C   0  0  0  0  0
    2.1326   13.2605    3.1901 C   0  0  0  0  0
    2.0466   13.7826    4.5571 N   0  0  0  0  0
    2.8584   14.9945    4.7080 C   0  0  0  0  0
    2.5203   16.1024    3.7094 C   0  0  0  0  0
    0.6630   13.9778    4.9918 C   0  0  0  0  0
   11.0129    6.0609    1.4644 C   0  0  0  0  0
   12.7998    1.2793   -3.1234 H   0  0  0  0  0
   11.1500    0.7584   -2.7427 H   0  0  0  0  0
   12.5237    0.0964   -1.8330 H   0  0  0  0  0
   11.6247    3.0268   -1.8195 H   0  0  0  0  0
   13.0083    2.3967   -0.9374 H   0  0  0  0  0
   11.5274    0.9322    0.4332 H   0  0  0  0  0
   10.1216    1.4435   -0.4827 H   0  0  0  0  0
    8.2455    2.7677   -0.4387 H   0  0  0  0  0
    9.2500    7.9229    2.0858 H   0  0  0  0  0
    8.5131   10.2103    1.7224 H   0  0  0  0  0
    6.0584    8.8995   -1.5840 H   0  0  0  0  0
    6.8299    6.6475   -1.2697 H   0  0  0  0  0
    7.3671   11.7653    0.4548 H   0  0  0  0  0
    6.4058   13.6618    0.9883 H   0  0  0  0  0
    5.6692   12.7960   -4.0627 H   0  0  0  0  0
    5.0350   17.0193   -4.6011 H   0  0  0  0  0
    5.3253   17.4027   -2.1841 H   0  0  0  0  0
    4.7106   15.5201   -6.4637 H   0  0  0  0  0
    4.5218   13.7919   -6.1587 H   0  0  0  0  0
    6.1467   14.4762   -6.4250 H   0  0  0  0  0
    6.2506   17.2094    0.0443 H   0  0  0  0  0
    6.5372   16.0858    1.3835 H   0  0  0  0  0
    4.3569   14.6395    1.8130 H   0  0  0  0  0
    1.9802   16.3546    1.6537 H   0  0  0  0  0
    1.9530   13.8419    1.1229 H   0  0  0  0  0
    0.6821   14.4719    2.1580 H   0  0  0  0  0
    1.5026   12.3678    3.0875 H   0  0  0  0  0
    3.1581   12.9098    3.0185 H   0  0  0  0  0
    2.7675   15.3809    5.7312 H   0  0  0  0  0
    3.9146   14.7186    4.5963 H   0  0  0  0  0
    1.5326   16.5133    3.9509 H   0  0  0  0  0
    3.2348   16.9260    3.8305 H   0  0  0  0  0
    0.6324   14.2951    6.0407 H   0  0  0  0  0
    0.1074   13.0357    4.9359 H   0  0  0  0  0
    0.1226   14.7229    4.3991 H   0  0  0  0  0
   11.9733    5.6785    1.0982 H   0  0  0  0  0
   11.0142    5.9858    2.5559 H   0  0  0  0  0
   10.9994    7.1113    1.1729 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 10 49  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 52  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 30  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 39  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 36 37  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  1  0  0  0
 38 70  1  0  0  0
 38 71  1  0  0  0
 39 72  1  0  0  0
 39 73  1  0  0  0
 40 74  1  0  0  0
 40 75  1  0  0  0
 40 76  1  0  0  0
 41 77  1  0  0  0
 41 78  1  0  0  0
 41 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3325639

>  <PubChem CID>
118711077

>  <Formula>
C32H38N6O3

>  <Molecular Weight>
554.695000

>  <IUPAC Name>
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)NC(=O)C3=CN(C4=C3C=C(C=C4)C)CC(=O)NC5CCN(CC5)C)C

>  <Isomeric SMILES>
CCCC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)NC(=O)C3=CN(C4=C3C=C(C=C4)C)CC(=O)NC5CCN(CC5)C)C

>  <InChI Std. ID>
InChI=1S/C32H38N6O3/c1-5-6-30(39)27-18-33-38(22(27)3)25-10-8-23(9-11-25)35-32(41)28-19-37(29-12-7-21(2)17-26(28)29)20-31(40)34-24-13-15-36(4)16-14-24/h7-12,17-19,24H,5-6,13-16,20H2,1-4H3,(H,34,40)(H,35,41)

>  <InChI Key>
BNPMHIJZHNZZMT-UHFFFAOYSA-N

