
 CHEMBL1794043

155162  0  0  0  0  0  0  0  0999 V2000
   -3.2001   -1.8861   -2.9744 C   0  0  0  0  0
   -2.2250   -2.7890   -2.2248 C   0  0  0  0  0
   -2.2177   -4.2414   -2.7723 C   0  0  0  0  0
   -1.3394   -5.1730   -1.8969 C   0  0  0  0  0
   -1.6758   -6.3155   -1.5921 O   0  0  0  0  0
   -0.1389   -4.6149   -1.5097 N   0  0  0  0  0
    0.8201   -5.2171   -0.5748 C   0  0  0  0  0
    0.1297   -5.8854    0.6267 C   0  0  0  0  0
    0.8419   -5.3986    2.2453 S   0  0  0  0  0
    0.1712   -3.4641    2.4730 S   0  0  0  0  0
   -1.2905   -3.6120    3.5729 C   0  0  0  0  0
   -2.5844   -4.0914    2.8942 C   0  0  0  0  0
   -2.8229   -5.5719    3.2246 C   0  0  0  0  0
   -3.1746   -5.9592    4.3384 O   0  0  0  0  0
   -2.5689   -6.4908    2.2378 N   0  0  0  0  0
   -3.7245   -7.0482    1.4963 C   0  0  0  0  0
   -4.3738   -6.0412    0.5036 C   0  0  0  0  0
   -3.8823   -4.9564    0.2009 O   0  0  0  0  0
   -5.5838   -6.4318   -0.0120 N   0  0  0  0  0
   -6.4279   -5.6042   -0.9047 C   0  0  0  0  0
   -6.8504   -6.6156   -1.9808 C   0  0  0  0  0
   -7.6766   -7.4858   -1.6733 O   0  0  0  0  0
   -6.0866   -6.7368   -3.1436 N   0  0  0  0  0
   -5.6125   -5.6324   -4.0186 C   0  0  0  0  0
   -4.0954   -5.3061   -3.9961 C   0  0  0  0  0
   -3.4403   -5.3338   -5.0377 O   0  0  0  0  0
   -3.5793   -4.7920   -2.8341 N   0  0  0  0  0
   -6.4725   -4.3517   -4.0001 C   0  0  0  0  0
   -6.2013   -3.4734   -5.2336 C   0  0  0  0  0
   -7.0825   -2.2244   -5.2589 C   0  0  0  0  0
   -6.7657   -1.3663   -6.4849 C   0  0  0  0  0
   -7.5981   -0.1691   -6.4984 N   0  0  0  0  0
   -6.1982   -8.0226   -3.8285 C   0  0  0  0  0
   -7.6213   -5.0819   -0.0894 C   0  0  0  0  0
   -8.4610   -4.0605   -0.7907 C   0  0  0  0  0
   -8.2564   -2.6940   -0.7920 C   0  0  0  0  0
   -9.2778   -2.1037   -1.4867 N   0  0  0  0  0
  -10.1509   -3.0580   -1.9493 C   0  0  0  0  0
  -11.3303   -2.9130   -2.6894 C   0  0  0  0  0
  -12.0379   -4.0727   -3.0153 C   0  0  0  0  0
  -11.5826   -5.3252   -2.6132 C   0  0  0  0  0
  -10.4032   -5.4510   -1.8695 C   0  0  0  0  0
   -9.6662   -4.2974   -1.5304 C   0  0  0  0  0
   -3.2717   -8.3190    0.7390 C   0  0  0  0  0
   -4.3433   -9.3618    0.5626 C   0  0  0  0  0
   -4.7002   -9.8054   -0.7072 C   0  0  0  0  0
   -5.6507  -10.7351   -0.9433 N   0  0  0  0  0
   -6.2699  -11.2627    0.1329 C   0  0  0  0  0
   -5.9732  -10.9100    1.4380 C   0  0  0  0  0
   -4.9901   -9.9492    1.6540 C   0  0  0  0  0
   -3.7524   -3.4119    3.4749 N   0  0  0  0  0
   -4.3315   -2.2284    3.1319 C   0  0  0  0  0
   -5.2132   -1.7852    3.8697 O   0  0  0  0  0
   -3.9498   -1.5466    1.7987 C   0  0  0  0  0
   -4.3597   -0.0598    1.8647 C   0  0  0  0  0
   -3.9315    0.7690    0.6744 C   0  0  0  0  0
   -2.7306    1.4923    0.6974 C   0  0  0  0  0
   -2.3482    2.2995   -0.3893 C   0  0  0  0  0
   -1.1589    3.0461   -0.3663 C   0  0  0  0  0
   -0.8006    3.8528   -1.4482 C   0  0  0  0  0
   -1.6234    3.9210   -2.5684 C   0  0  0  0  0
   -2.8074    3.1839   -2.6090 C   0  0  0  0  0
   -3.1838    2.3720   -1.5272 C   0  0  0  0  0
   -4.3764    1.6360   -1.5498 C   0  0  0  0  0
   -4.7446    0.8435   -0.4615 C   0  0  0  0  0
   -4.6613   -2.2448    0.7021 N   0  0  0  0  0
    1.7259   -6.1867   -1.3522 C   0  0  0  0  0
    1.5371   -7.4061   -1.3674 O   0  0  0  0  0
    2.7501   -5.7255   -2.1346 N   0  0  0  0  0
    3.4753   -4.4429   -2.1445 C   0  0  0  0  0
    2.6456   -3.1847   -2.4260 C   0  0  0  0  0
    3.5022   -2.0264   -2.8521 C   0  0  0  0  0
    4.0853   -1.0984   -2.0106 C   0  0  0  0  0
    4.7970   -0.2125   -2.7713 N   0  0  0  0  0
    4.6954   -0.5421   -4.1021 C   0  0  0  0  0
    5.2562    0.0743   -5.2270 C   0  0  0  0  0
    4.9734   -0.4807   -6.4779 C   0  0  0  0  0
    4.1614   -1.6059   -6.5959 C   0  0  0  0  0
    3.6102   -2.2115   -5.4604 C   0  0  0  0  0
    3.8812   -1.6726   -4.1861 C   0  0  0  0  0
    4.2828   -4.3396   -0.8389 C   0  0  0  0  0
    3.8761   -3.7908    0.1806 O   0  0  0  0  0
    5.4614   -5.0335   -0.8202 N   0  0  0  0  0
   -0.9092   -2.2124   -2.3575 O   0  0  0  0  0
   -4.2390   -2.1754   -2.7958 H   0  0  0  0  0
   -3.0774   -0.8449   -2.6613 H   0  0  0  0  0
   -3.0047   -1.9119   -4.0520 H   0  0  0  0  0
   -2.4659   -2.7875   -1.1565 H   0  0  0  0  0
   -1.7604   -4.2487   -3.7684 H   0  0  0  0  0
    0.0139   -3.6451   -1.7895 H   0  0  0  0  0
    1.4328   -4.3885   -0.2216 H   0  0  0  0  0
    0.1657   -6.9774    0.5779 H   0  0  0  0  0
   -0.9201   -5.5985    0.6688 H   0  0  0  0  0
   -1.0192   -4.2282    4.4378 H   0  0  0  0  0
   -1.4402   -2.5970    3.9598 H   0  0  0  0  0
   -2.5551   -3.9100    1.8219 H   0  0  0  0  0
   -2.1586   -7.2754    2.7331 H   0  0  0  0  0
   -4.4867   -7.2786    2.2514 H   0  0  0  0  0
   -5.9708   -7.3439    0.2222 H   0  0  0  0  0
   -5.8462   -4.7784   -1.3044 H   0  0  0  0  0
   -5.7579   -6.0341   -5.0342 H   0  0  0  0  0
   -3.9650   -5.0900   -1.9463 H   0  0  0  0  0
   -7.5342   -4.6255   -3.9901 H   0  0  0  0  0
   -6.2769   -3.7573   -3.1041 H   0  0  0  0  0
   -6.3726   -4.0572   -6.1462 H   0  0  0  0  0
   -5.1503   -3.1619   -5.2447 H   0  0  0  0  0
   -8.1387   -2.5206   -5.2733 H   0  0  0  0  0
   -6.9191   -1.6427   -4.3431 H   0  0  0  0  0
   -6.9462   -1.9380   -7.4018 H   0  0  0  0  0
   -5.7102   -1.0720   -6.4803 H   0  0  0  0  0
   -7.3488    0.4012   -7.3059 H   0  0  0  0  0
   -7.3967    0.3972   -5.6765 H   0  0  0  0  0
   -5.2657   -8.2306   -4.3618 H   0  0  0  0  0
   -6.3799   -8.8387   -3.1242 H   0  0  0  0  0
   -7.0324   -7.9760   -4.5358 H   0  0  0  0  0
   -7.2429   -4.6271    0.8373 H   0  0  0  0  0
   -8.2595   -5.9113    0.2427 H   0  0  0  0  0
   -7.4883   -2.0836   -0.3391 H   0  0  0  0  0
   -9.3941   -1.1093   -1.6240 H   0  0  0  0  0
  -11.6908   -1.9374   -2.9991 H   0  0  0  0  0
  -12.9588   -3.9944   -3.5885 H   0  0  0  0  0
  -12.1476   -6.2166   -2.8739 H   0  0  0  0  0
  -10.0671   -6.4365   -1.5582 H   0  0  0  0  0
   -2.8626   -8.0413   -0.2382 H   0  0  0  0  0
   -2.4469   -8.8114    1.2713 H   0  0  0  0  0
   -4.2223   -9.4108   -1.6013 H   0  0  0  0  0
   -7.0309  -12.0056   -0.0881 H   0  0  0  0  0
   -6.4911  -11.3791    2.2674 H   0  0  0  0  0
   -4.7316   -9.6765    2.6746 H   0  0  0  0  0
   -4.0946   -3.7858    4.3578 H   0  0  0  0  0
   -2.8688   -1.6195    1.6411 H   0  0  0  0  0
   -3.9393    0.3922    2.7737 H   0  0  0  0  0
   -5.4487    0.0351    1.9839 H   0  0  0  0  0
   -2.0948    1.4446    1.5792 H   0  0  0  0  0
   -0.5045    3.0112    0.5017 H   0  0  0  0  0
    0.1191    4.4311   -1.4133 H   0  0  0  0  0
   -1.3472    4.5513   -3.4097 H   0  0  0  0  0
   -3.4399    3.2537   -3.4910 H   0  0  0  0  0
   -5.0325    1.6761   -2.4157 H   0  0  0  0  0
   -5.6757    0.2827   -0.5031 H   0  0  0  0  0
   -4.3220   -3.2128    0.6376 H   0  0  0  0  0
   -5.6425   -2.3271    0.9721 H   0  0  0  0  0
    3.2349   -6.5064   -2.5608 H   0  0  0  0  0
    4.2002   -4.5555   -2.9627 H   0  0  0  0  0
    2.0800   -2.8661   -1.5454 H   0  0  0  0  0
    1.9136   -3.3940   -3.2155 H   0  0  0  0  0
    4.0541   -0.9992   -0.9321 H   0  0  0  0  0
    5.3236    0.5722   -2.4127 H   0  0  0  0  0
    5.8860    0.9535   -5.1384 H   0  0  0  0  0
    5.3912   -0.0236   -7.3721 H   0  0  0  0  0
    3.9490   -2.0175   -7.5796 H   0  0  0  0  0
    2.9735   -3.0846   -5.5687 H   0  0  0  0  0
    5.8797   -5.4376   -1.6460 H   0  0  0  0  0
    6.0117   -4.9920    0.0282 H   0  0  0  0  0
   -0.9854   -1.2680   -2.1168 H   0  0  0  0  0
  1  2  1  0  0  0
  1 85  1  0  0  0
  1 86  1  0  0  0
  1 87  1  0  0  0
  2 84  1  0  0  0
  2  3  1  0  0  0
  2 88  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 89  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 90  1  0  0  0
  7 67  1  0  0  0
  7  8  1  0  0  0
  7 91  1  0  0  0
  8  9  1  0  0  0
  8 92  1  0  0  0
  8 93  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 94  1  0  0  0
 11 95  1  0  0  0
 12 51  1  0  0  0
 12 13  1  0  0  0
 12 96  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 97  1  0  0  0
 16 44  1  0  0  0
 16 17  1  0  0  0
 16 98  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 99  1  0  0  0
 20 34  1  0  0  0
 20 21  1  0  0  0
 20100  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 33  1  0  0  0
 23 24  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24101  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27102  1  0  0  0
 28 29  1  0  0  0
 28103  1  0  0  0
 28104  1  0  0  0
 29 30  1  0  0  0
 29105  1  0  0  0
 29106  1  0  0  0
 30 31  1  0  0  0
 30107  1  0  0  0
 30108  1  0  0  0
 31 32  1  0  0  0
 31109  1  0  0  0
 31110  1  0  0  0
 32111  1  0  0  0
 32112  1  0  0  0
 33113  1  0  0  0
 33114  1  0  0  0
 33115  1  0  0  0
 34 35  1  0  0  0
 34116  1  0  0  0
 34117  1  0  0  0
 35 43  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36118  1  0  0  0
 37 38  1  0  0  0
 37119  1  0  0  0
 38 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39120  1  0  0  0
 40 41  2  0  0  0
 40121  1  0  0  0
 41 42  1  0  0  0
 41122  1  0  0  0
 42 43  2  0  0  0
 42123  1  0  0  0
 44 45  1  0  0  0
 44124  1  0  0  0
 44125  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46126  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 48127  1  0  0  0
 49 50  2  0  0  0
 49128  1  0  0  0
 50129  1  0  0  0
 51 52  1  0  0  0
 51130  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 66  1  0  0  0
 54 55  1  0  0  0
 54131  1  0  0  0
 55 56  1  0  0  0
 55132  1  0  0  0
 55133  1  0  0  0
 56 65  1  0  0  0
 56 57  2  0  0  0
 57 58  1  0  0  0
 57134  1  0  0  0
 58 63  1  0  0  0
 58 59  2  0  0  0
 59 60  1  0  0  0
 59135  1  0  0  0
 60 61  2  0  0  0
 60136  1  0  0  0
 61 62  1  0  0  0
 61137  1  0  0  0
 62 63  2  0  0  0
 62138  1  0  0  0
 63 64  1  0  0  0
 64 65  2  0  0  0
 64139  1  0  0  0
 65140  1  0  0  0
 66141  1  0  0  0
 66142  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69 70  1  0  0  0
 69143  1  0  0  0
 70 81  1  0  0  0
 70 71  1  0  0  0
 70144  1  0  0  0
 71 72  1  0  0  0
 71145  1  0  0  0
 71146  1  0  0  0
 72 80  1  0  0  0
 72 73  2  0  0  0
 73 74  1  0  0  0
 73147  1  0  0  0
 74 75  1  0  0  0
 74148  1  0  0  0
 75 80  1  0  0  0
 75 76  2  0  0  0
 76 77  1  0  0  0
 76149  1  0  0  0
 77 78  2  0  0  0
 77150  1  0  0  0
 78 79  1  0  0  0
 78151  1  0  0  0
 79 80  2  0  0  0
 79152  1  0  0  0
 81 83  1  0  0  0
 81 82  2  0  0  0
 83153  1  0  0  0
 83154  1  0  0  0
 84155  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1794043

>  <PubChem CID>
56678422

>  <Formula>
C60H71N13O9S2

>  <Molecular Weight>
1182.430000

>  <IUPAC Name>
(4S,7R,10S,13R,19R)-10-(4-aminobutyl)-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[(2-amino-3-naphthalen-2-ylpropanoyl)amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CCCCN)C)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)N)O

>  <Isomeric SMILES>
C[C@@H]([C@@H]1C(=O)N[C@H](CSSC[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)N([C@H](C(=O)N1)CCCCN)C)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C60H71N13O9S2/c1-34(74)52-59(81)71-50(56(78)67-46(53(63)75)27-39-30-65-44-17-7-5-15-41(39)44)33-84-83-32-49(70-54(76)43(62)25-35-20-21-37-13-3-4-14-38(37)24-35)57(79)68-47(26-36-12-11-23-64-29-36)55(77)69-48(28-40-31-66-45-18-8-6-16-42(40)45)60(82)73(2)51(58(80)72-52)19-9-10-22-61/h3-8,11-18,20-21,23-24,29-31,34,43,46-52,65-66,74H,9-10,19,22,25-28,32-33,61-62H2,1-2H3,(H2,63,75)(H,67,78)(H,68,79)(H,69,77)(H,70,76)(H,71,81)(H,72,80)/t34-,43?,46?,47?,48+,49-,50+,51-,52+/m0/s1

>  <InChI Key>
CAOPMDVFFKIBHG-STOOXOMESA-N

