
 CHEMBL389432

 94 99  0  0  0  0  0  0  0  0999 V2000
    0.4602    3.1055   -2.8326 C   0  0  0  0  0
   -0.0896    1.9011   -2.0661 C   0  0  0  0  0
    0.1136    1.9375   -0.6128 N   0  0  0  0  0
   -0.0014    3.2499    0.0329 C   0  0  0  0  0
    0.6087    4.4100   -0.7488 C   0  0  0  0  0
    0.0930    4.4362   -2.1837 C   0  0  0  0  0
   -1.3595    4.6820   -2.2229 N   0  0  0  0  0
   -0.6036    0.8621    0.1433 C   0  0  0  0  0
   -2.0768    1.1279    0.5331 C   0  0  0  0  0
   -3.0733    1.1003   -0.6067 C   0  0  0  0  0
   -3.6460    0.0532   -0.9241 O   0  0  0  0  0
   -3.2557    2.2859   -1.2614 N   0  0  0  0  0
   -4.1755    2.4952   -2.3827 C   0  0  0  0  0
   -3.6816    1.7386   -3.6321 C   0  0  0  0  0
   -3.0904    2.3168   -4.5424 O   0  0  0  0  0
   -3.8835    0.3775   -3.6096 N   0  0  0  0  0
   -3.4937   -0.5069   -4.7096 C   0  0  0  0  0
   -2.3760   -1.4973   -4.3194 C   0  0  0  0  0
   -1.6582   -2.0186   -5.1725 O   0  0  0  0  0
   -2.3801   -1.9206   -3.0038 N   0  0  0  0  0
   -1.3733   -2.8679   -2.4981 C   0  0  0  0  0
   -1.2478   -2.8058   -0.9568 C   0  0  0  0  0
   -1.3545   -1.4625   -0.4181 N   0  0  0  0  0
   -0.3142   -0.5611   -0.4468 C   0  0  0  0  0
    0.7960   -0.8991   -0.8591 O   0  0  0  0  0
   -1.6235   -4.3246   -2.9785 C   0  0  0  0  0
   -2.8997   -4.9595   -2.4581 C   0  0  0  0  0
   -4.1160   -4.7602   -3.1232 C   0  0  0  0  0
   -5.3049   -5.2770   -2.6043 C   0  0  0  0  0
   -5.2894   -6.0072   -1.4179 C   0  0  0  0  0
   -4.0827   -6.2390   -0.7617 C   0  0  0  0  0
   -2.8932   -5.7277   -1.2841 C   0  0  0  0  0
   -4.6933   -1.3419   -5.1895 C   0  0  0  0  0
   -5.8909   -0.5300   -5.6255 C   0  0  0  0  0
   -7.1293   -0.7111   -4.9936 C   0  0  0  0  0
   -8.2427    0.0283   -5.3936 C   0  0  0  0  0
   -8.1305    0.9526   -6.4296 C   0  0  0  0  0
   -6.9061    1.1361   -7.0688 C   0  0  0  0  0
   -5.7914    0.3960   -6.6722 C   0  0  0  0  0
   -5.6566    2.2428   -2.0630 C   0  0  0  0  0
   -6.1359    3.0259   -0.8720 C   0  0  0  0  0
   -6.0931    4.3991   -0.7144 C   0  0  0  0  0
   -6.5798    4.7064    0.5273 N   0  0  0  0  0
   -6.9636    3.5619    1.1844 C   0  0  0  0  0
   -7.5141    3.3978    2.4611 C   0  0  0  0  0
   -7.8250    2.0981    2.8707 C   0  0  0  0  0
   -7.5885    1.0081    2.0372 C   0  0  0  0  0
   -7.0261    1.1895    0.7686 C   0  0  0  0  0
   -6.7078    2.4908    0.3277 C   0  0  0  0  0
    1.5542    3.0264   -2.8846 H   0  0  0  0  0
    0.1005    3.0749   -3.8689 H   0  0  0  0  0
    0.4046    1.0162   -2.4824 H   0  0  0  0  0
   -1.1398    1.7915   -2.3244 H   0  0  0  0  0
   -1.0425    3.5187    0.2254 H   0  0  0  0  0
    0.4888    3.2045    1.0132 H   0  0  0  0  0
    0.3775    5.3550   -0.2412 H   0  0  0  0  0
    1.7021    4.3160   -0.7508 H   0  0  0  0  0
    0.5864    5.2475   -2.7312 H   0  0  0  0  0
   -1.5310    5.6556   -1.9665 H   0  0  0  0  0
   -1.6723    4.5984   -3.1955 H   0  0  0  0  0
   -0.0762    0.8100    1.1085 H   0  0  0  0  0
   -2.1929    2.0671    1.0831 H   0  0  0  0  0
   -2.4030    0.3682    1.2575 H   0  0  0  0  0
   -2.5813    3.0359   -1.1243 H   0  0  0  0  0
   -4.0733    3.5603   -2.6318 H   0  0  0  0  0
   -4.2360   -0.0317   -2.7480 H   0  0  0  0  0
   -3.0980    0.1048   -5.5284 H   0  0  0  0  0
   -2.8322   -1.3246   -2.3204 H   0  0  0  0  0
   -0.4159   -2.5390   -2.9240 H   0  0  0  0  0
   -2.0565   -3.3504   -0.4653 H   0  0  0  0  0
   -0.2988   -3.2522   -0.6390 H   0  0  0  0  0
   -2.2995   -1.1558   -0.2220 H   0  0  0  0  0
   -0.7722   -4.9503   -2.6794 H   0  0  0  0  0
   -1.6415   -4.3657   -4.0747 H   0  0  0  0  0
   -4.1409   -4.2000   -4.0541 H   0  0  0  0  0
   -6.2432   -5.1097   -3.1266 H   0  0  0  0  0
   -6.2156   -6.4026   -1.0093 H   0  0  0  0  0
   -4.0677   -6.8152    0.1599 H   0  0  0  0  0
   -1.9618   -5.9171   -0.7548 H   0  0  0  0  0
   -5.0005   -2.0206   -4.3839 H   0  0  0  0  0
   -4.3930   -1.9883   -6.0249 H   0  0  0  0  0
   -7.2377   -1.4318   -4.1866 H   0  0  0  0  0
   -9.1988   -0.1205   -4.8988 H   0  0  0  0  0
   -8.9982    1.5267   -6.7427 H   0  0  0  0  0
   -6.8174    1.8544   -7.8797 H   0  0  0  0  0
   -4.8452    0.5513   -7.1869 H   0  0  0  0  0
   -5.8444    1.1768   -1.8971 H   0  0  0  0  0
   -6.2660    2.5184   -2.9338 H   0  0  0  0  0
   -5.7403    5.1823   -1.3724 H   0  0  0  0  0
   -6.6517    5.6380    0.9120 H   0  0  0  0  0
   -7.7004    4.2450    3.1128 H   0  0  0  0  0
   -8.2608    1.9373    3.8540 H   0  0  0  0  0
   -7.8431    0.0057    2.3719 H   0  0  0  0  0
   -6.8443    0.3303    0.1301 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  3  1  0  0  0
  2 52  1  0  0  0
  2 53  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5  6  1  0  0  0
  5 56  1  0  0  0
  5 57  1  0  0  0
  6  7  1  0  0  0
  6 58  1  0  0  0
  7 59  1  0  0  0
  7 60  1  0  0  0
  8 24  1  0  0  0
  8  9  1  0  0  0
  8 61  1  0  0  0
  9 10  1  0  0  0
  9 62  1  0  0  0
  9 63  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 64  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 65  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 66  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 67  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 68  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 69  1  0  0  0
 22 23  1  0  0  0
 22 70  1  0  0  0
 22 71  1  0  0  0
 23 24  1  0  0  0
 23 72  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 73  1  0  0  0
 26 74  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 75  1  0  0  0
 29 30  2  0  0  0
 29 76  1  0  0  0
 30 31  1  0  0  0
 30 77  1  0  0  0
 31 32  2  0  0  0
 31 78  1  0  0  0
 32 79  1  0  0  0
 33 34  1  0  0  0
 33 80  1  0  0  0
 33 81  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 82  1  0  0  0
 36 37  2  0  0  0
 36 83  1  0  0  0
 37 38  1  0  0  0
 37 84  1  0  0  0
 38 39  2  0  0  0
 38 85  1  0  0  0
 39 86  1  0  0  0
 40 41  1  0  0  0
 40 87  1  0  0  0
 40 88  1  0  0  0
 41 49  1  0  0  0
 41 42  2  0  0  0
 42 43  1  0  0  0
 42 89  1  0  0  0
 43 44  1  0  0  0
 43 90  1  0  0  0
 44 49  1  0  0  0
 44 45  2  0  0  0
 45 46  1  0  0  0
 45 91  1  0  0  0
 46 47  2  0  0  0
 46 92  1  0  0  0
 47 48  1  0  0  0
 47 93  1  0  0  0
 48 49  2  0  0  0
 48 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL389432

>  <PubChem CID>
11251301

>  <Formula>
C38H45N7O4

>  <Molecular Weight>
663.823000

>  <IUPAC Name>
(2S,5S,8R,12R)-12-(4-aminopiperidin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1N)C2CC(=O)NC(C(=O)NC(C(=O)NC(CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65

>  <Isomeric SMILES>
C1CN(CCC1N)[C@@H]2CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65

>  <InChI Std. ID>
InChI=1S/C38H45N7O4/c39-28-15-17-45(18-16-28)34-22-35(46)43-33(21-27-23-40-31-14-8-7-13-30(27)31)37(48)44-32(20-26-11-5-2-6-12-26)36(47)42-29(24-41-38(34)49)19-25-9-3-1-4-10-25/h1-14,23,28-29,32-34,40H,15-22,24,39H2,(H,41,49)(H,42,47)(H,43,46)(H,44,48)/t29-,32+,33+,34-/m1/s1

>  <InChI Key>
GEENKHJJSICYPD-ODRDEDCPSA-N

