
 CHEMBL2178571

 91 96  0  0  0  0  0  0  0  0999 V2000
    4.0255    3.1407    3.4946 C   0  0  0  0  0
    3.5024    2.0931    2.5130 C   0  0  0  0  0
    2.2292    2.4673    1.7394 C   0  0  0  0  0
    2.3830    3.4872    0.6026 C   0  0  0  0  0
    3.4522    3.0689   -0.3599 C   0  0  0  0  0
    4.7348    3.4883   -0.3924 C   0  0  0  0  0
    5.2353    4.6532    0.4428 C   0  0  0  0  0
    5.6758    4.3110    1.8727 C   0  0  0  0  0
    4.5698    4.4505    2.9259 C   0  0  0  0  0
    5.8091    2.8570   -1.2862 C   0  0  0  0  0
    5.3989    1.6903   -2.0831 N   0  0  0  0  0
    5.1971    0.4826   -1.2695 C   0  0  0  0  0
    4.4795   -0.5573   -2.1289 C   0  0  0  0  0
    5.2839   -0.9214   -3.3794 C   0  0  0  0  0
    5.8195    0.3248   -4.0955 C   0  0  0  0  0
    6.3744    1.3888   -3.1426 C   0  0  0  0  0
    6.3501   -1.8514   -3.0253 N   0  0  0  0  0
    6.7496   -2.9002   -3.8329 C   0  0  0  0  0
    6.2466   -3.1168   -4.9349 O   0  0  0  0  0
    7.8024   -3.8578   -3.2298 C   0  0  0  0  0
    8.8225   -3.1449   -2.3704 C   0  0  0  0  0
    9.8839   -2.4307   -2.9420 C   0  0  0  0  0
   10.7703   -1.7277   -2.1257 C   0  0  0  0  0
   10.5928   -1.7215   -0.7414 C   0  0  0  0  0
    9.5345   -2.4264   -0.1665 C   0  0  0  0  0
    8.6611   -3.1457   -0.9803 C   0  0  0  0  0
    7.6320   -3.8125   -0.3528 O   0  0  0  0  0
    7.0286   -4.8349   -1.0509 C   0  0  0  0  0
    7.1177   -4.9525   -2.4418 C   0  0  0  0  0
    6.5470   -6.0674   -3.0762 C   0  0  0  0  0
    5.8504   -7.0273   -2.3282 C   0  0  0  0  0
    5.7508   -6.8821   -0.9382 C   0  0  0  0  0
    6.3339   -5.7848   -0.3008 C   0  0  0  0  0
    5.3089   -8.2652   -2.9556 C   0  0  0  0  0
    5.4377   -9.3170   -2.3284 O   0  0  0  0  0
    4.7359   -8.2058   -4.2300 N   0  0  0  0  0
    3.9528   -7.0560   -4.6903 C   0  0  0  0  0
    4.0096   -6.9241   -6.2086 C   0  0  0  0  0
    3.5633   -8.2192   -6.8841 C   0  0  0  0  0
    4.3933   -9.4097   -6.3768 C   0  0  0  0  0
    4.3603   -9.4797   -4.8433 C   0  0  0  0  0
    3.9758  -10.7343   -7.0390 C   0  0  0  0  0
    2.5971  -11.1276   -6.7624 N   0  0  0  0  0
    3.2318    3.3778    4.2151 H   0  0  0  0  0
    4.8277    2.6729    4.0809 H   0  0  0  0  0
    3.2623    1.2006    3.1065 H   0  0  0  0  0
    4.3019    1.7717    1.8386 H   0  0  0  0  0
    1.8303    1.5387    1.3066 H   0  0  0  0  0
    1.4660    2.8231    2.4423 H   0  0  0  0  0
    1.4335    3.5448    0.0556 H   0  0  0  0  0
    2.5429    4.4908    0.9953 H   0  0  0  0  0
    3.1355    2.2819   -1.0418 H   0  0  0  0  0
    6.0961    5.0926   -0.0785 H   0  0  0  0  0
    4.4931    5.4621    0.4493 H   0  0  0  0  0
    6.1610    3.3309    1.9214 H   0  0  0  0  0
    6.4516    5.0427    2.1377 H   0  0  0  0  0
    4.9938    4.9992    3.7781 H   0  0  0  0  0
    3.7514    5.0880    2.5767 H   0  0  0  0  0
    6.6806    2.5998   -0.6706 H   0  0  0  0  0
    6.1275    3.6533   -1.9734 H   0  0  0  0  0
    4.5746    0.6708   -0.3905 H   0  0  0  0  0
    6.1502    0.0945   -0.8872 H   0  0  0  0  0
    4.2732   -1.4517   -1.5291 H   0  0  0  0  0
    3.5059   -0.1523   -2.4364 H   0  0  0  0  0
    4.6189   -1.4508   -4.0722 H   0  0  0  0  0
    6.5896    0.0516   -4.8272 H   0  0  0  0  0
    4.9944    0.7770   -4.6624 H   0  0  0  0  0
    7.3304    1.0564   -2.7160 H   0  0  0  0  0
    6.5837    2.2891   -3.7332 H   0  0  0  0  0
    6.8398   -1.6979   -2.1537 H   0  0  0  0  0
    8.3451   -4.3205   -4.0649 H   0  0  0  0  0
   10.0242   -2.4164   -4.0206 H   0  0  0  0  0
   11.5995   -1.1798   -2.5697 H   0  0  0  0  0
   11.2838   -1.1703   -0.1085 H   0  0  0  0  0
    9.3998   -2.4229    0.9113 H   0  0  0  0  0
    6.6552   -6.1904   -4.1521 H   0  0  0  0  0
    5.2396   -7.6407   -0.3479 H   0  0  0  0  0
    6.2688   -5.6883    0.7791 H   0  0  0  0  0
    4.2711   -6.1223   -4.2230 H   0  0  0  0  0
    2.9174   -7.2196   -4.3621 H   0  0  0  0  0
    3.3740   -6.0951   -6.5374 H   0  0  0  0  0
    5.0369   -6.6898   -6.5166 H   0  0  0  0  0
    2.4973   -8.3793   -6.6813 H   0  0  0  0  0
    3.6733   -8.1205   -7.9702 H   0  0  0  0  0
    5.4367   -9.2241   -6.6716 H   0  0  0  0  0
    3.3595   -9.7359   -4.4702 H   0  0  0  0  0
    5.0412  -10.2697   -4.5046 H   0  0  0  0  0
    4.6475  -11.5393   -6.7206 H   0  0  0  0  0
    4.0916  -10.6373   -8.1251 H   0  0  0  0  0
    2.3497  -11.9221   -7.3521 H   0  0  0  0  0
    2.5206  -11.4672   -5.8031 H   0  0  0  0  0
  1  9  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  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  2  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  8  9  1  0  0  0
  8 55  1  0  0  0
  8 56  1  0  0  0
  9 57  1  0  0  0
  9 58  1  0  0  0
 10 11  1  0  0  0
 10 59  1  0  0  0
 10 60  1  0  0  0
 11 16  1  0  0  0
 11 12  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
 13 64  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 14 65  1  0  0  0
 15 16  1  0  0  0
 15 66  1  0  0  0
 15 67  1  0  0  0
 16 68  1  0  0  0
 16 69  1  0  0  0
 17 18  1  0  0  0
 17 70  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 20 71  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 72  1  0  0  0
 23 24  2  0  0  0
 23 73  1  0  0  0
 24 25  1  0  0  0
 24 74  1  0  0  0
 25 26  2  0  0  0
 25 75  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 76  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 77  1  0  0  0
 33 78  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 41  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 79  1  0  0  0
 37 80  1  0  0  0
 38 39  1  0  0  0
 38 81  1  0  0  0
 38 82  1  0  0  0
 39 40  1  0  0  0
 39 83  1  0  0  0
 39 84  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 85  1  0  0  0
 41 86  1  0  0  0
 41 87  1  0  0  0
 42 43  1  0  0  0
 42 88  1  0  0  0
 42 89  1  0  0  0
 43 90  1  0  0  0
 43 91  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178571

>  <PubChem CID>
10371087

>  <Formula>
C36H48N4O3

>  <Molecular Weight>
584.805000

>  <IUPAC Name>
2-[3-(aminomethyl)piperidine-1-carbonyl]-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCCC=C(CCC1)CN2CCC(CC2)NC(=O)C3C4=CC=CC=C4OC5=C3C=C(C=C5)C(=O)N6CCCC(C6)CN

>  <Isomeric SMILES>
C1CCC/C=C(\CCC1)/CN2CCC(CC2)NC(=O)C3C4=CC=CC=C4OC5=C3C=C(C=C5)C(=O)N6CCCC(C6)CN

>  <InChI Std. ID>
InChI=1S/C36H48N4O3/c37-23-27-12-9-19-40(25-27)36(42)28-15-16-33-31(22-28)34(30-13-7-8-14-32(30)43-33)35(41)38-29-17-20-39(21-18-29)24-26-10-5-3-1-2-4-6-11-26/h7-8,10,13-16,22,27,29,34H,1-6,9,11-12,17-21,23-25,37H2,(H,38,41)/b26-10+

>  <InChI Key>
AAPRNHKWNGDTOT-NSKAYECMSA-N

