
 CHEMBL500949

150155  0  0  0  0  0  0  0  0999 V2000
   14.2323   -2.4841   -0.5289 C   0  0  0  0  0
   13.1773   -2.4929    0.5878 C   0  0  0  0  0
   13.9122   -2.6117    1.9247 C   0  0  0  0  0
   12.2550   -1.2464    0.5189 C   0  0  0  0  0
   11.4115   -1.3248   -0.7728 C   0  0  0  0  0
   11.7995   -1.1182   -1.9107 O   0  0  0  0  0
   10.1557   -1.7838   -0.5636 O   0  0  0  0  0
   11.3103   -1.1978    1.6665 N   0  0  0  0  0
   10.7676   -0.0385    2.1777 C   0  0  0  0  0
    9.5469    0.0311    2.3325 O   0  0  0  0  0
   11.6808    1.1404    2.5799 C   0  0  0  0  0
   11.4504    2.4053    1.7408 C   0  0  0  0  0
   11.3809    2.1927   -0.0717 S   0  0  0  0  0
   12.8069    3.4649   -0.8173 S   0  0  0  0  0
   12.1059    5.2129   -0.7751 C   0  0  0  0  0
   12.5443    5.9325    0.5457 C   0  0  0  0  0
   14.0633    6.2432    0.6161 C   0  0  0  0  0
   14.5111    7.3840    0.5152 O   0  0  0  0  0
   14.8781    5.1451    0.7688 N   0  0  0  0  0
   16.3377    5.2107    0.6193 C   0  0  0  0  0
   17.0467    5.7303    1.8901 C   0  0  0  0  0
   18.2291    6.0703    1.9013 O   0  0  0  0  0
   16.3650    5.4994    3.0718 N   0  0  0  0  0
   17.0793    5.4635    4.3645 C   0  0  0  0  0
   17.5248    3.9925    4.5565 C   0  0  0  0  0
   17.2690    3.3119    5.5491 O   0  0  0  0  0
   18.1911    3.4508    3.4728 N   0  0  0  0  0
   18.4775    2.0212    3.3356 C   0  0  0  0  0
   17.1268    1.2832    3.1045 C   0  0  0  0  0
   16.7624    0.8165    2.0270 O   0  0  0  0  0
   16.3363    1.2238    4.2307 N   0  0  0  0  0
   15.0335    0.5896    4.2357 C   0  0  0  0  0
   13.9850    1.4547    3.4855 C   0  0  0  0  0
   13.9251    2.6813    3.5666 O   0  0  0  0  0
   13.0567    0.6975    2.7900 N   0  0  0  0  0
   14.5623    0.3682    5.6868 C   0  0  0  0  0
   13.4334   -0.6273    5.8100 C   0  0  0  0  0
   13.6998   -2.0026    5.7674 C   0  0  0  0  0
   12.6558   -2.9249    5.8419 C   0  0  0  0  0
   11.3457   -2.4764    5.9530 C   0  0  0  0  0
   11.0608   -1.1170    6.0111 C   0  0  0  0  0
   12.1070   -0.1939    5.9501 C   0  0  0  0  0
   10.3571   -3.4129    6.0056 O   0  0  0  0  0
   19.4487    1.7897    2.1707 C   0  0  0  0  0
   19.9272    0.3361    2.0819 C   0  0  0  0  0
   20.8747    0.1399    0.8996 C   0  0  0  0  0
   21.2948   -1.2545    0.8221 N   0  0  0  0  0
   16.1621    5.9377    5.4999 C   0  0  0  0  0
   16.9010    6.2929    6.7563 C   0  0  0  0  0
   17.1594    5.4525    7.8220 C   0  0  0  0  0
   17.8641    6.1493    8.7642 N   0  0  0  0  0
   18.0589    7.4446    8.3484 C   0  0  0  0  0
   18.7098    8.5062    8.9875 C   0  0  0  0  0
   18.7510    9.7343    8.3222 C   0  0  0  0  0
   18.1676    9.8895    7.0672 C   0  0  0  0  0
   17.5249    8.8154    6.4400 C   0  0  0  0  0
   17.4651    7.5664    7.0913 C   0  0  0  0  0
   16.8067    5.9509   -0.6484 C   0  0  0  0  0
   17.9857    5.2862   -1.3248 C   0  0  0  0  0
   17.7847    4.2165   -2.2087 C   0  0  0  0  0
   18.8707    3.6071   -2.8393 C   0  0  0  0  0
   20.1659    4.0565   -2.5893 C   0  0  0  0  0
   20.3766    5.1144   -1.7075 C   0  0  0  0  0
   19.2921    5.7267   -1.0782 C   0  0  0  0  0
   11.8436    7.2110    0.7435 N   0  0  0  0  0
   10.9429    7.5846    1.7032 C   0  0  0  0  0
   10.4902    8.7283    1.6652 O   0  0  0  0  0
   10.5429    6.5582    2.7830 C   0  0  0  0  0
    9.2070    6.9644    3.4353 C   0  0  0  0  0
    8.6093    5.8473    4.2668 C   0  0  0  0  0
    8.9057    5.7516    5.6361 C   0  0  0  0  0
    8.4018    4.6971    6.3977 C   0  0  0  0  0
    7.5851    3.7451    5.7797 C   0  0  0  0  0
    7.2667    3.8283    4.4210 C   0  0  0  0  0
    7.7867    4.8801    3.6662 C   0  0  0  0  0
    7.0722    2.6302    6.5640 N   0  0  0  0  0
    5.9156    2.2522    6.3326 O   0  0  0  0  0
    7.8372    2.1238    7.3969 O   0  0  0  0  0
   11.6224    6.4757    3.7902 N   0  0  0  0  0
   12.6715    5.9203   -2.0225 C   0  0  0  0  0
   10.5706    5.1911   -0.9153 C   0  0  0  0  0
   13.7779   -2.6025   -1.5161 H   0  0  0  0  0
   14.9398   -3.3117   -0.4056 H   0  0  0  0  0
   14.8052   -1.5501   -0.5245 H   0  0  0  0  0
   12.5651   -3.3966    0.4671 H   0  0  0  0  0
   14.6027   -1.7757    2.0646 H   0  0  0  0  0
   14.5036   -3.5334    1.9609 H   0  0  0  0  0
   13.2159   -2.6426    2.7662 H   0  0  0  0  0
   12.8359   -0.3230    0.4804 H   0  0  0  0  0
    9.7566   -1.8071   -1.4599 H   0  0  0  0  0
   10.5487   -1.8587    1.5189 H   0  0  0  0  0
   11.3464    1.4033    3.5936 H   0  0  0  0  0
   12.1772    3.1767    1.9950 H   0  0  0  0  0
   10.4669    2.8111    2.0080 H   0  0  0  0  0
   12.3197    5.2897    1.3971 H   0  0  0  0  0
   14.4641    4.2212    0.6806 H   0  0  0  0  0
   16.6335    4.1540    0.5541 H   0  0  0  0  0
   15.5064    4.9620    2.9982 H   0  0  0  0  0
   17.9802    6.0853    4.3060 H   0  0  0  0  0
   18.5623    4.0970    2.7796 H   0  0  0  0  0
   18.9150    1.6650    4.2760 H   0  0  0  0  0
   16.5748    1.8575    4.9973 H   0  0  0  0  0
   15.1498   -0.3674    3.7177 H   0  0  0  0  0
   13.1230   -0.3035    2.9440 H   0  0  0  0  0
   15.3990    0.0078    6.3011 H   0  0  0  0  0
   14.2631    1.3233    6.1399 H   0  0  0  0  0
   14.7216   -2.3676    5.6831 H   0  0  0  0  0
   12.8634   -3.9911    5.8155 H   0  0  0  0  0
   10.0393   -0.7600    6.1086 H   0  0  0  0  0
   11.8756    0.8679    6.0116 H   0  0  0  0  0
    9.5043   -2.9595    6.1163 H   0  0  0  0  0
   20.3221    2.4434    2.2935 H   0  0  0  0  0
   18.9757    2.0813    1.2235 H   0  0  0  0  0
   20.4338    0.0615    3.0156 H   0  0  0  0  0
   19.0707   -0.3395    1.9739 H   0  0  0  0  0
   21.7593    0.7746    1.0167 H   0  0  0  0  0
   20.3806    0.4227   -0.0364 H   0  0  0  0  0
   21.8994   -1.3784    0.0106 H   0  0  0  0  0
   20.4805   -1.8462    0.6579 H   0  0  0  0  0
   15.4028    5.1766    5.7241 H   0  0  0  0  0
   15.6021    6.8222    5.1687 H   0  0  0  0  0
   16.9118    4.4108    7.9814 H   0  0  0  0  0
   18.1931    5.7733    9.6424 H   0  0  0  0  0
   19.1648    8.3877    9.9653 H   0  0  0  0  0
   19.2452   10.5808    8.7931 H   0  0  0  0  0
   18.2092   10.8540    6.5673 H   0  0  0  0  0
   17.0734    8.9515    5.4616 H   0  0  0  0  0
   17.0557    6.9958   -0.4222 H   0  0  0  0  0
   16.0000    5.9965   -1.3901 H   0  0  0  0  0
   16.7802    3.8578   -2.4222 H   0  0  0  0  0
   18.7055    2.7862   -3.5321 H   0  0  0  0  0
   21.0109    3.5872   -3.0860 H   0  0  0  0  0
   21.3853    5.4693   -1.5124 H   0  0  0  0  0
   19.4745    6.5541   -0.3941 H   0  0  0  0  0
   12.1624    7.9979    0.1830 H   0  0  0  0  0
   10.4177    5.5824    2.3021 H   0  0  0  0  0
    9.3301    7.8636    4.0541 H   0  0  0  0  0
    8.4808    7.2462    2.6606 H   0  0  0  0  0
    9.5396    6.5006    6.1104 H   0  0  0  0  0
    8.6437    4.6321    7.4561 H   0  0  0  0  0
    6.6296    3.0850    3.9459 H   0  0  0  0  0
    7.5431    4.9452    2.6071 H   0  0  0  0  0
   11.4738    5.6690    4.3932 H   0  0  0  0  0
   12.5325    6.3722    3.3501 H   0  0  0  0  0
   12.3180    5.4458   -2.9462 H   0  0  0  0  0
   13.7652    5.9136   -2.0507 H   0  0  0  0  0
   12.3513    6.9678   -2.0589 H   0  0  0  0  0
   10.1751    6.2009   -1.0775 H   0  0  0  0  0
   10.2488    4.5923   -1.7755 H   0  0  0  0  0
   10.0799    4.8026   -0.0173 H   0  0  0  0  0
  1  2  1  0  0  0
  1 82  1  0  0  0
  1 83  1  0  0  0
  1 84  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 85  1  0  0  0
  3 86  1  0  0  0
  3 87  1  0  0  0
  3 88  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 89  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 90  1  0  0  0
  8  9  1  0  0  0
  8 91  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 92  1  0  0  0
 12 13  1  0  0  0
 12 93  1  0  0  0
 12 94  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 81  1  0  0  0
 15 80  1  0  0  0
 15 16  1  0  0  0
 16 65  1  0  0  0
 16 17  1  0  0  0
 16 95  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 96  1  0  0  0
 20 58  1  0  0  0
 20 21  1  0  0  0
 20 97  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 98  1  0  0  0
 24 48  1  0  0  0
 24 25  1  0  0  0
 24 99  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27100  1  0  0  0
 28 44  1  0  0  0
 28 29  1  0  0  0
 28101  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31102  1  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32103  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35104  1  0  0  0
 36 37  1  0  0  0
 36105  1  0  0  0
 36106  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38107  1  0  0  0
 39 40  2  0  0  0
 39108  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41109  1  0  0  0
 42110  1  0  0  0
 43111  1  0  0  0
 44 45  1  0  0  0
 44112  1  0  0  0
 44113  1  0  0  0
 45 46  1  0  0  0
 45114  1  0  0  0
 45115  1  0  0  0
 46 47  1  0  0  0
 46116  1  0  0  0
 46117  1  0  0  0
 47118  1  0  0  0
 47119  1  0  0  0
 48 49  1  0  0  0
 48120  1  0  0  0
 48121  1  0  0  0
 49 57  1  0  0  0
 49 50  2  0  0  0
 50 51  1  0  0  0
 50122  1  0  0  0
 51 52  1  0  0  0
 51123  1  0  0  0
 52 57  1  0  0  0
 52 53  2  0  0  0
 53 54  1  0  0  0
 53124  1  0  0  0
 54 55  2  0  0  0
 54125  1  0  0  0
 55 56  1  0  0  0
 55126  1  0  0  0
 56 57  2  0  0  0
 56127  1  0  0  0
 58 59  1  0  0  0
 58128  1  0  0  0
 58129  1  0  0  0
 59 60  2  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 60130  1  0  0  0
 61 62  2  0  0  0
 61131  1  0  0  0
 62 63  1  0  0  0
 62132  1  0  0  0
 63 64  2  0  0  0
 63133  1  0  0  0
 64134  1  0  0  0
 65 66  1  0  0  0
 65135  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 79  1  0  0  0
 68 69  1  0  0  0
 68136  1  0  0  0
 69 70  1  0  0  0
 69137  1  0  0  0
 69138  1  0  0  0
 70 71  2  0  0  0
 70 75  1  0  0  0
 71 72  1  0  0  0
 71139  1  0  0  0
 72 73  2  0  0  0
 72140  1  0  0  0
 73 74  1  0  0  0
 73 76  1  0  0  0
 74 75  2  0  0  0
 74141  1  0  0  0
 75142  1  0  0  0
 76 78  1  0  0  0
 76 77  2  0  0  0
 79143  1  0  0  0
 79144  1  0  0  0
 80145  1  0  0  0
 80146  1  0  0  0
 80147  1  0  0  0
 81148  1  0  0  0
 81149  1  0  0  0
 81150  1  0  0  0
M  CHG  2  76   1  78  -1
M  END

>  <Chemical Name>
CHEMBL500949

>  <PubChem CID>
44574155

>  <Formula>
C56H69N11O12S2

>  <Molecular Weight>
1152.353000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC6=CC=C(C=C6)[N+](=O)[O-])N)(C)C

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CSSC([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)CC2=CC=C(C=C2)O)CCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=C(C=C6)[N+](=O)[O-])N)(C)C

>  <InChI Std. ID>
InChI=1S/C56H69N11O12S2/c1-31(2)46(55(76)77)65-53(74)45-30-80-81-56(3,4)47(66-48(69)39(58)25-33-16-20-36(21-17-33)67(78)79)54(75)63-43(26-32-11-6-5-7-12-32)50(71)62-44(28-35-29-59-40-14-9-8-13-38(35)40)52(73)60-41(15-10-24-57)49(70)61-42(51(72)64-45)27-34-18-22-37(68)23-19-34/h5-9,11-14,16-23,29,31,39,41-47,59,68H,10,15,24-28,30,57-58H2,1-4H3,(H,60,73)(H,61,70)(H,62,71)(H,63,75)(H,64,72)(H,65,74)(H,66,69)(H,76,77)/t39-,41-,42-,43-,44+,45-,46-,47-/m0/s1

>  <InChI Key>
CUBOCDCCFAMMME-UVTBRFMXSA-N

