
 CHEMBL216992

163168  0  0  0  0  0  0  0  0999 V2000
   -2.6889   -8.9774   -7.6277 C   0  0  0  0  0
   -2.5842   -7.8210   -6.6417 C   0  0  0  0  0
   -3.4356   -7.9707   -5.3569 C   0  0  0  0  0
   -3.2226   -6.7949   -4.3617 C   0  0  0  0  0
   -4.1687   -6.3283   -3.7197 O   0  0  0  0  0
   -1.9428   -6.3336   -4.1804 N   0  0  0  0  0
   -1.6395   -5.1726   -3.3371 C   0  0  0  0  0
   -0.1329   -5.2793   -3.0538 C   0  0  0  0  0
    0.6880   -5.2557   -3.9765 O   0  0  0  0  0
    0.3135   -5.5239   -1.7908 N   0  0  0  0  0
   -0.4430   -5.9927   -0.6234 C   0  0  0  0  0
   -0.8782   -7.4632   -0.7524 C   0  0  0  0  0
    0.4217   -8.7605   -0.6109 S   0  0  0  0  0
    1.7288   -8.4199   -2.1534 S   0  0  0  0  0
    0.9279   -9.1258   -3.6505 C   0  0  0  0  0
    0.5358  -10.6123   -3.5594 C   0  0  0  0  0
   -0.9797  -10.7786   -3.2983 C   0  0  0  0  0
   -1.7267   -9.8596   -2.9667 O   0  0  0  0  0
   -1.4135  -12.0769   -3.4462 N   0  0  0  0  0
   -2.7629  -12.4888   -3.1386 C   0  0  0  0  0
   -3.2284  -13.7082   -3.9622 C   0  0  0  0  0
   -2.4823  -14.4543   -4.5864 O   0  0  0  0  0
   -4.5888  -13.8850   -3.8500 N   0  0  0  0  0
   -5.3636  -14.8653   -4.6043 C   0  0  0  0  0
   -6.7218  -14.1535   -4.7570 C   0  0  0  0  0
   -6.7324  -12.9415   -5.0113 O   0  0  0  0  0
   -7.8926  -14.8404   -4.6157 N   0  0  0  0  0
   -9.2162  -14.1823   -4.6014 C   0  0  0  0  0
   -9.6854  -13.6606   -5.9830 C   0  0  0  0  0
  -10.8681  -13.7300   -6.3177 O   0  0  0  0  0
   -8.7544  -12.9481   -6.7009 N   0  0  0  0  0
   -9.1286  -11.9504   -7.6956 C   0  0  0  0  0
   -8.8627  -10.5493   -7.0803 C   0  0  0  0  0
   -9.7841   -9.8186   -6.7211 O   0  0  0  0  0
   -7.5443  -10.1987   -6.9098 N   0  0  0  0  0
   -7.0589   -8.9117   -6.4034 C   0  0  0  0  0
   -5.5594   -9.1180   -6.0352 C   0  0  0  0  0
   -4.9996  -10.2101   -6.1280 O   0  0  0  0  0
   -4.8812   -7.9828   -5.6536 N   0  0  0  0  0
   -7.1526   -7.7813   -7.4554 C   0  0  0  0  0
   -8.5748   -7.3502   -7.8095 C   0  0  0  0  0
   -8.5883   -6.0651   -8.6465 C   0  0  0  0  0
  -10.0043   -5.6460   -9.0483 C   0  0  0  0  0
  -10.7762   -5.1534   -7.9130 N   0  0  0  0  0
   -8.4946  -12.1932   -9.0788 C   0  0  0  0  0
   -6.9943  -12.2568   -9.1213 C   0  0  0  0  0
   -6.1498  -11.2168   -9.4643 C   0  0  0  0  0
   -4.8603  -11.6265   -9.2694 N   0  0  0  0  0
   -4.8336  -12.9464   -8.8920 C   0  0  0  0  0
   -3.7428  -13.7729   -8.6034 C   0  0  0  0  0
   -4.0079  -15.1085   -8.2938 C   0  0  0  0  0
   -5.3150  -15.5905   -8.2621 C   0  0  0  0  0
   -6.3976  -14.7367   -8.5098 C   0  0  0  0  0
   -6.1567  -13.3849   -8.8333 C   0  0  0  0  0
   -9.3665  -13.0015   -3.6102 C   0  0  0  0  0
   -9.3706  -13.3493   -2.1405 C   0  0  0  0  0
  -10.3892  -14.1452   -1.5999 C   0  0  0  0  0
  -10.4567  -14.3740   -0.2245 C   0  0  0  0  0
   -9.5138  -13.8018    0.6261 C   0  0  0  0  0
   -8.4999  -13.0023    0.1015 C   0  0  0  0  0
   -8.4256  -12.7801   -1.2752 C   0  0  0  0  0
   -5.3241  -16.2903   -4.0388 C   0  0  0  0  0
   -5.9059  -16.6036   -2.6756 C   0  0  0  0  0
   -6.2050  -17.9444   -2.3718 C   0  0  0  0  0
   -6.7199  -18.3052   -1.1244 C   0  0  0  0  0
   -6.9301  -17.3342   -0.1529 C   0  0  0  0  0
   -6.6149  -16.0093   -0.4285 C   0  0  0  0  0
   -6.1101  -15.6457   -1.6793 C   0  0  0  0  0
   -2.9820  -12.7490   -1.6354 C   0  0  0  0  0
   -2.2575  -13.9753   -1.0509 C   0  0  0  0  0
   -0.7303  -13.8886   -0.9695 C   0  0  0  0  0
   -0.2424  -12.6859   -0.1641 C   0  0  0  0  0
    1.2129  -12.6282   -0.1612 N   0  0  0  0  0
    0.8632  -11.3561   -4.8083 N   0  0  0  0  0
    0.3630   -5.7223    0.6497 C   0  0  0  0  0
    1.2991   -4.9440    0.7611 O   0  0  0  0  0
   -0.0958   -6.3709    1.7398 O   0  0  0  0  0
   -1.9424   -3.8560   -4.0720 C   0  0  0  0  0
   -1.6249   -2.6255   -3.2533 C   0  0  0  0  0
   -2.3668   -2.3153   -2.1061 C   0  0  0  0  0
   -2.0596   -1.1819   -1.3509 C   0  0  0  0  0
   -1.0156   -0.3442   -1.7387 C   0  0  0  0  0
   -0.2747   -0.6403   -2.8806 C   0  0  0  0  0
   -0.5753   -1.7766   -3.6333 C   0  0  0  0  0
   -2.9304   -6.6184   -7.3369 O   0  0  0  0  0
   -1.9734   -8.8339   -8.4460 H   0  0  0  0  0
   -3.6742   -9.0164   -8.1006 H   0  0  0  0  0
   -2.4691   -9.9360   -7.1484 H   0  0  0  0  0
   -1.5253   -7.7407   -6.3793 H   0  0  0  0  0
   -3.1814   -8.9007   -4.8407 H   0  0  0  0  0
   -1.2225   -6.5532   -4.8579 H   0  0  0  0  0
   -2.2392   -5.2449   -2.4285 H   0  0  0  0  0
    1.3244   -5.6164   -1.7355 H   0  0  0  0  0
   -1.3385   -5.3674   -0.5454 H   0  0  0  0  0
   -1.4101   -7.6239   -1.6931 H   0  0  0  0  0
   -1.5984   -7.6882    0.0429 H   0  0  0  0  0
    1.6800   -8.9943   -4.4373 H   0  0  0  0  0
    0.0873   -8.4856   -3.9346 H   0  0  0  0  0
    1.0655  -11.1119   -2.7417 H   0  0  0  0  0
   -0.7781  -12.7369   -3.8957 H   0  0  0  0  0
   -3.4139  -11.6523   -3.4308 H   0  0  0  0  0
   -5.0998  -13.0262   -3.6559 H   0  0  0  0  0
   -4.9268  -14.9011   -5.6045 H   0  0  0  0  0
   -7.8597  -15.7515   -4.1746 H   0  0  0  0  0
   -9.9157  -14.9853   -4.3364 H   0  0  0  0  0
   -7.8492  -12.8047   -6.2556 H   0  0  0  0  0
  -10.2151  -11.9968   -7.8434 H   0  0  0  0  0
   -6.8404  -10.9349   -6.9644 H   0  0  0  0  0
   -7.6141   -8.6600   -5.4938 H   0  0  0  0  0
   -5.4155   -7.2329   -5.2174 H   0  0  0  0  0
   -6.6280   -6.8936   -7.0824 H   0  0  0  0  0
   -6.6261   -8.0815   -8.3702 H   0  0  0  0  0
   -9.1432   -7.2032   -6.8857 H   0  0  0  0  0
   -9.0647   -8.1374   -8.3910 H   0  0  0  0  0
   -8.0008   -6.2287   -9.5588 H   0  0  0  0  0
   -8.0981   -5.2515   -8.0978 H   0  0  0  0  0
  -10.5260   -6.4927   -9.5092 H   0  0  0  0  0
   -9.9472   -4.8502   -9.7997 H   0  0  0  0  0
  -11.7659   -5.1477   -8.1616 H   0  0  0  0  0
  -10.6988   -5.7945   -7.1261 H   0  0  0  0  0
   -8.8859  -13.1366   -9.4822 H   0  0  0  0  0
   -8.8312  -11.4036   -9.7634 H   0  0  0  0  0
   -6.3618  -10.2022   -9.7748 H   0  0  0  0  0
   -4.0383  -11.0512   -9.3888 H   0  0  0  0  0
   -2.7242  -13.3992   -8.6230 H   0  0  0  0  0
   -3.1784  -15.7751   -8.0658 H   0  0  0  0  0
   -5.4965  -16.6362   -8.0276 H   0  0  0  0  0
   -7.4128  -15.1185   -8.4660 H   0  0  0  0  0
   -8.6041  -12.2360   -3.7961 H   0  0  0  0  0
  -10.3149  -12.4828   -3.8066 H   0  0  0  0  0
  -11.1624  -14.5641   -2.2410 H   0  0  0  0  0
  -11.2593  -14.9817    0.1846 H   0  0  0  0  0
   -9.5752  -13.9717    1.6979 H   0  0  0  0  0
   -7.7686  -12.5487    0.7661 H   0  0  0  0  0
   -7.6384  -12.1381   -1.6639 H   0  0  0  0  0
   -5.8409  -16.9342   -4.7662 H   0  0  0  0  0
   -4.2782  -16.6261   -4.0170 H   0  0  0  0  0
   -6.0287  -18.7268   -3.1077 H   0  0  0  0  0
   -6.9476  -19.3461   -0.9079 H   0  0  0  0  0
   -7.3299  -17.6060    0.8203 H   0  0  0  0  0
   -6.7627  -15.2516    0.3347 H   0  0  0  0  0
   -5.8827  -14.5977   -1.8392 H   0  0  0  0  0
   -4.0553  -12.9037   -1.4608 H   0  0  0  0  0
   -2.7301  -11.8512   -1.0606 H   0  0  0  0  0
   -2.6444  -14.1420   -0.0382 H   0  0  0  0  0
   -2.5268  -14.8720   -1.6217 H   0  0  0  0  0
   -0.2991  -13.8776   -1.9760 H   0  0  0  0  0
   -0.3618  -14.8099   -0.4999 H   0  0  0  0  0
   -0.6130  -12.7446    0.8657 H   0  0  0  0  0
   -0.6155  -11.7550   -0.5934 H   0  0  0  0  0
    1.5110  -11.7879    0.3363 H   0  0  0  0  0
    1.5865  -13.4191    0.3604 H   0  0  0  0  0
    0.4455  -10.8840   -5.6088 H   0  0  0  0  0
    1.8737  -11.3294   -4.9498 H   0  0  0  0  0
    0.5252   -6.1023    2.4503 H   0  0  0  0  0
   -3.0018   -3.8157   -4.3557 H   0  0  0  0  0
   -1.3884   -3.8207   -5.0207 H   0  0  0  0  0
   -3.1953   -2.9489   -1.7961 H   0  0  0  0  0
   -2.6385   -0.9480   -0.4610 H   0  0  0  0  0
   -0.7800    0.5408   -1.1533 H   0  0  0  0  0
    0.5383    0.0132   -3.1862 H   0  0  0  0  0
    0.0193   -1.9947   -4.5184 H   0  0  0  0  0
   -3.8841   -6.6692   -7.5338 H   0  0  0  0  0
  1  2  1  0  0  0
  1 86  1  0  0  0
  1 87  1  0  0  0
  1 88  1  0  0  0
  2 85  1  0  0  0
  2  3  1  0  0  0
  2 89  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 90  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 91  1  0  0  0
  7 78  1  0  0  0
  7  8  1  0  0  0
  7 92  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 93  1  0  0  0
 11 75  1  0  0  0
 11 12  1  0  0  0
 11 94  1  0  0  0
 12 13  1  0  0  0
 12 95  1  0  0  0
 12 96  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 97  1  0  0  0
 15 98  1  0  0  0
 16 74  1  0  0  0
 16 17  1  0  0  0
 16 99  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19100  1  0  0  0
 20 69  1  0  0  0
 20 21  1  0  0  0
 20101  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23102  1  0  0  0
 24 62  1  0  0  0
 24 25  1  0  0  0
 24103  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27104  1  0  0  0
 28 55  1  0  0  0
 28 29  1  0  0  0
 28105  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31106  1  0  0  0
 32 45  1  0  0  0
 32 33  1  0  0  0
 32107  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35108  1  0  0  0
 36 40  1  0  0  0
 36 37  1  0  0  0
 36109  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39110  1  0  0  0
 40 41  1  0  0  0
 40111  1  0  0  0
 40112  1  0  0  0
 41 42  1  0  0  0
 41113  1  0  0  0
 41114  1  0  0  0
 42 43  1  0  0  0
 42115  1  0  0  0
 42116  1  0  0  0
 43 44  1  0  0  0
 43117  1  0  0  0
 43118  1  0  0  0
 44119  1  0  0  0
 44120  1  0  0  0
 45 46  1  0  0  0
 45121  1  0  0  0
 45122  1  0  0  0
 46 54  1  0  0  0
 46 47  2  0  0  0
 47 48  1  0  0  0
 47123  1  0  0  0
 48 49  1  0  0  0
 48124  1  0  0  0
 49 54  1  0  0  0
 49 50  2  0  0  0
 50 51  1  0  0  0
 50125  1  0  0  0
 51 52  2  0  0  0
 51126  1  0  0  0
 52 53  1  0  0  0
 52127  1  0  0  0
 53 54  2  0  0  0
 53128  1  0  0  0
 55 56  1  0  0  0
 55129  1  0  0  0
 55130  1  0  0  0
 56 57  2  0  0  0
 56 61  1  0  0  0
 57 58  1  0  0  0
 57131  1  0  0  0
 58 59  2  0  0  0
 58132  1  0  0  0
 59 60  1  0  0  0
 59133  1  0  0  0
 60 61  2  0  0  0
 60134  1  0  0  0
 61135  1  0  0  0
 62 63  1  0  0  0
 62136  1  0  0  0
 62137  1  0  0  0
 63 64  2  0  0  0
 63 68  1  0  0  0
 64 65  1  0  0  0
 64138  1  0  0  0
 65 66  2  0  0  0
 65139  1  0  0  0
 66 67  1  0  0  0
 66140  1  0  0  0
 67 68  2  0  0  0
 67141  1  0  0  0
 68142  1  0  0  0
 69 70  1  0  0  0
 69143  1  0  0  0
 69144  1  0  0  0
 70 71  1  0  0  0
 70145  1  0  0  0
 70146  1  0  0  0
 71 72  1  0  0  0
 71147  1  0  0  0
 71148  1  0  0  0
 72 73  1  0  0  0
 72149  1  0  0  0
 72150  1  0  0  0
 73151  1  0  0  0
 73152  1  0  0  0
 74153  1  0  0  0
 74154  1  0  0  0
 75 77  1  0  0  0
 75 76  2  0  0  0
 77155  1  0  0  0
 78 79  1  0  0  0
 78156  1  0  0  0
 78157  1  0  0  0
 79 80  2  0  0  0
 79 84  1  0  0  0
 80 81  1  0  0  0
 80158  1  0  0  0
 81 82  2  0  0  0
 81159  1  0  0  0
 82 83  1  0  0  0
 82160  1  0  0  0
 83 84  2  0  0  0
 83161  1  0  0  0
 84162  1  0  0  0
 85163  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL216992

>  <PubChem CID>
44388047

>  <Formula>
C60H78N12O11S2

>  <Molecular Weight>
1207.477000

>  <IUPAC Name>
(4R,7S,10R,13S,16S,19S,22R,25R,28S)-28-amino-13,25-bis(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CCCCN)N)C(=O)O)CC6=CC=CC=C6)O

>  <Isomeric SMILES>
C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CCCCN)N)C(=O)O)CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C60H78N12O11S2/c1-36(73)51-59(81)70-48(31-39-21-9-4-10-22-39)57(79)71-50(60(82)83)35-85-84-34-42(63)52(74)65-44(25-13-15-27-61)53(75)67-46(29-37-17-5-2-6-18-37)55(77)68-47(30-38-19-7-3-8-20-38)56(78)69-49(32-40-33-64-43-24-12-11-23-41(40)43)58(80)66-45(54(76)72-51)26-14-16-28-62/h2-12,17-24,33,36,42,44-51,64,73H,13-16,25-32,34-35,61-63H2,1H3,(H,65,74)(H,66,80)(H,67,75)(H,68,77)(H,69,78)(H,70,81)(H,71,79)(H,72,76)(H,82,83)/t36-,42-,44-,45+,46-,47+,48+,49+,50+,51-/m1/s1

>  <InChI Key>
ANCUAJMQRRZZNC-JFMJRBFYSA-N

