
 CHEMBL269715

139141  0  0  0  0  0  0  0  0999 V2000
    7.1281    1.2845   -6.0333 C   0  0  0  0  0
    7.3984    2.3801   -4.9924 C   0  0  0  0  0
    6.0388    3.0239   -4.6035 C   0  0  0  0  0
    5.3571    3.6170   -5.4498 O   0  0  0  0  0
    5.3791    2.6826   -3.4439 N   0  0  0  0  0
    5.4141    3.6145   -2.2920 C   0  0  0  0  0
    6.4970    3.2974   -1.2574 C   0  0  0  0  0
    6.0997    2.1295   -0.3470 C   0  0  0  0  0
    7.1630    1.8419    0.7112 C   0  0  0  0  0
    6.7283    0.7308    1.5537 N   0  0  0  0  0
    7.0554   -0.4686    1.2661 C   0  0  0  0  0
    7.7660   -0.9534    0.2257 N   0  0  0  0  0
    6.6673   -1.4871    2.0610 N   0  0  0  0  0
    5.4521    5.1070   -2.7116 C   0  0  0  0  0
    6.5135    5.7120   -2.8726 O   0  0  0  0  0
    4.2939    5.7636   -3.0136 N   0  0  0  0  0
    2.9274    5.3121   -2.8412 C   0  0  0  0  0
    2.4828    5.5661   -1.4023 C   0  0  0  0  0
    2.8145    4.8509   -0.4616 O   0  0  0  0  0
    1.7678    6.7095   -1.1909 N   0  0  0  0  0
    8.3253    1.8894   -3.9485 N   0  0  0  0  0
    7.9314    0.7085   -3.2027 C   0  0  0  0  0
    9.6912    2.1336   -4.1638 C   0  0  0  0  0
   10.1144    2.6529   -5.2038 O   0  0  0  0  0
   10.6964    1.7656   -3.0412 C   0  0  0  0  0
   10.5631    2.6407   -1.7770 C   0  0  0  0  0
   10.0354    4.3770   -2.0759 S   0  0  0  0  0
    9.6366    5.0878   -0.1813 S   0  0  0  0  0
   10.9237    6.3655    0.1121 C   0  0  0  0  0
   12.1628    5.8386    0.8496 C   0  0  0  0  0
   13.0943    5.0615   -0.0907 C   0  0  0  0  0
   12.8746    4.8538   -1.2781 O   0  0  0  0  0
   14.2291    4.5683    0.5005 N   0  0  0  0  0
   15.0170    3.4863   -0.1067 C   0  0  0  0  0
   15.9309    3.9608   -1.2784 C   0  0  0  0  0
   17.1229    3.6820   -1.3709 O   0  0  0  0  0
   15.2597    4.6092   -2.2925 N   0  0  0  0  0
   15.8964    5.2380   -3.4536 C   0  0  0  0  0
   14.7148    5.6646   -4.3479 C   0  0  0  0  0
   13.9103    6.5275   -3.9825 O   0  0  0  0  0
   14.4111    4.9699   -5.4832 N   0  0  0  0  0
   15.2756    4.0944   -6.2931 C   0  0  0  0  0
   15.2518    2.6359   -5.7878 C   0  0  0  0  0
   15.9342    1.7529   -6.2979 O   0  0  0  0  0
   14.4080    2.3916   -4.7304 N   0  0  0  0  0
   14.3502    1.0779   -4.0858 C   0  0  0  0  0
   13.0815    1.0177   -3.1983 C   0  0  0  0  0
   12.9511    0.2300   -2.2617 O   0  0  0  0  0
   12.0430    1.8185   -3.6256 N   0  0  0  0  0
   15.6065    0.7987   -3.2572 C   0  0  0  0  0
   16.0309   -0.6487   -3.3302 C   0  0  0  0  0
   17.1649   -1.0061   -3.6467 O   0  0  0  0  0
   15.0913   -1.5637   -2.9655 N   0  0  0  0  0
   14.8082    4.1524   -7.7577 C   0  0  0  0  0
   15.7799    3.5204   -8.7543 C   0  0  0  0  0
   15.3217    3.8093  -10.1647 C   0  0  0  0  0
   14.3591    3.2607  -10.6880 O   0  0  0  0  0
   16.0138    4.7849  -10.8163 N   0  0  0  0  0
   16.7000    6.4762   -3.0336 C   0  0  0  0  0
   17.3935    7.1344   -4.2011 C   0  0  0  0  0
   16.7875    8.2056   -4.8723 C   0  0  0  0  0
   17.4172    8.8011   -5.9643 C   0  0  0  0  0
   18.6570    8.3324   -6.3937 C   0  0  0  0  0
   19.2654    7.2649   -5.7347 C   0  0  0  0  0
   18.6355    6.6645   -4.6443 C   0  0  0  0  0
   15.7960    2.7342    0.9876 C   0  0  0  0  0
   15.7206    1.2343    0.8149 C   0  0  0  0  0
   16.8156    0.5186    0.3174 C   0  0  0  0  0
   16.7263   -0.8620    0.1314 C   0  0  0  0  0
   15.5453   -1.5269    0.4396 C   0  0  0  0  0
   14.4462   -0.8343    0.9339 C   0  0  0  0  0
   14.5356    0.5457    1.1228 C   0  0  0  0  0
   15.4919   -2.8717    0.2193 O   0  0  0  0  0
   12.9515    6.9247    1.4897 N   0  0  0  0  0
    8.0612    0.8448   -6.4006 H   0  0  0  0  0
    6.5181    0.4783   -5.6103 H   0  0  0  0  0
    6.5815    1.6854   -6.8936 H   0  0  0  0  0
    7.9095    3.2034   -5.5096 H   0  0  0  0  0
    4.4074    2.6532   -3.7270 H   0  0  0  0  0
    4.4590    3.4504   -1.7851 H   0  0  0  0  0
    6.6603    4.1773   -0.6232 H   0  0  0  0  0
    7.4412    3.0775   -1.7519 H   0  0  0  0  0
    5.9157    1.2322   -0.9473 H   0  0  0  0  0
    5.1537    2.3641    0.1576 H   0  0  0  0  0
    7.2936    2.7223    1.3515 H   0  0  0  0  0
    8.1398    1.6544    0.2559 H   0  0  0  0  0
    7.4024   -1.8447   -0.0932 H   0  0  0  0  0
    7.8380   -0.3013   -0.5380 H   0  0  0  0  0
    7.4245   -2.1263    2.2695 H   0  0  0  0  0
    6.2636   -1.1183    2.9171 H   0  0  0  0  0
    4.4543    6.7266   -3.2835 H   0  0  0  0  0
    2.8302    4.2478   -3.0675 H   0  0  0  0  0
    2.2978    5.8731   -3.5383 H   0  0  0  0  0
    1.5609    6.9453   -0.2280 H   0  0  0  0  0
    1.6873    7.4397   -1.8841 H   0  0  0  0  0
    8.2616   -0.1824   -3.7461 H   0  0  0  0  0
    6.8521    0.6640   -3.0614 H   0  0  0  0  0
    8.4115    0.7133   -2.2259 H   0  0  0  0  0
   10.5430    0.7163   -2.7656 H   0  0  0  0  0
   11.4991    2.6372   -1.2094 H   0  0  0  0  0
    9.7984    2.1932   -1.1384 H   0  0  0  0  0
   10.4293    7.1133    0.7439 H   0  0  0  0  0
   11.1776    6.8705   -0.8263 H   0  0  0  0  0
   11.8579    5.1526    1.6497 H   0  0  0  0  0
   14.4902    4.9710    1.3969 H   0  0  0  0  0
   14.2842    2.8123   -0.5731 H   0  0  0  0  0
   14.2884    4.8773   -2.1073 H   0  0  0  0  0
   16.5368    4.4949   -3.9349 H   0  0  0  0  0
   13.5596    5.3103   -5.9206 H   0  0  0  0  0
   16.3026    4.4638   -6.2007 H   0  0  0  0  0
   14.0087    3.1930   -4.2512 H   0  0  0  0  0
   14.2268    0.3329   -4.8821 H   0  0  0  0  0
   12.1142    2.2713   -4.5360 H   0  0  0  0  0
   16.4558    1.3935   -3.6144 H   0  0  0  0  0
   15.4619    1.0646   -2.2064 H   0  0  0  0  0
   15.4421   -2.5042   -2.8315 H   0  0  0  0  0
   14.3305   -1.2774   -2.3525 H   0  0  0  0  0
   14.6516    5.2024   -8.0399 H   0  0  0  0  0
   13.8269    3.6675   -7.8546 H   0  0  0  0  0
   15.8276    2.4323   -8.6499 H   0  0  0  0  0
   16.7931    3.9088   -8.6032 H   0  0  0  0  0
   15.7512    4.9704  -11.7760 H   0  0  0  0  0
   16.8884    5.1578  -10.4763 H   0  0  0  0  0
   17.4549    6.2057   -2.2843 H   0  0  0  0  0
   16.0519    7.2078   -2.5319 H   0  0  0  0  0
   15.8181    8.5821   -4.5479 H   0  0  0  0  0
   16.9412    9.6343   -6.4750 H   0  0  0  0  0
   19.1524    8.8039   -7.2380 H   0  0  0  0  0
   20.2358    6.9037   -6.0653 H   0  0  0  0  0
   19.1236    5.8345   -4.1361 H   0  0  0  0  0
   15.3803    2.9566    1.9805 H   0  0  0  0  0
   16.8413    3.0611    1.0376 H   0  0  0  0  0
   17.7383    1.0315    0.0513 H   0  0  0  0  0
   17.5727   -1.4113   -0.2731 H   0  0  0  0  0
   13.5149   -1.3422    1.1623 H   0  0  0  0  0
   13.6684    1.0835    1.5004 H   0  0  0  0  0
   14.6526   -3.2081    0.5729 H   0  0  0  0  0
   12.3438    7.4361    2.1328 H   0  0  0  0  0
   13.2126    7.6052    0.7716 H   0  0  0  0  0
  1  2  1  0  0  0
  1 75  1  0  0  0
  1 76  1  0  0  0
  1 77  1  0  0  0
  2 21  1  0  0  0
  2  3  1  0  0  0
  2 78  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 79  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  6 80  1  0  0  0
  7  8  1  0  0  0
  7 81  1  0  0  0
  7 82  1  0  0  0
  8  9  1  0  0  0
  8 83  1  0  0  0
  8 84  1  0  0  0
  9 10  1  0  0  0
  9 85  1  0  0  0
  9 86  1  0  0  0
 10 11  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 87  1  0  0  0
 12 88  1  0  0  0
 13 89  1  0  0  0
 13 90  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 91  1  0  0  0
 17 18  1  0  0  0
 17 92  1  0  0  0
 17 93  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 94  1  0  0  0
 20 95  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 96  1  0  0  0
 22 97  1  0  0  0
 22 98  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 99  1  0  0  0
 26 27  1  0  0  0
 26100  1  0  0  0
 26101  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29102  1  0  0  0
 29103  1  0  0  0
 30 74  1  0  0  0
 30 31  1  0  0  0
 30104  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33105  1  0  0  0
 34 66  1  0  0  0
 34 35  1  0  0  0
 34106  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37107  1  0  0  0
 38 59  1  0  0  0
 38 39  1  0  0  0
 38108  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41109  1  0  0  0
 42 54  1  0  0  0
 42 43  1  0  0  0
 42110  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45111  1  0  0  0
 46 50  1  0  0  0
 46 47  1  0  0  0
 46112  1  0  0  0
 47 48  2  0  0  0
 47 49  1  0  0  0
 49113  1  0  0  0
 50 51  1  0  0  0
 50114  1  0  0  0
 50115  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53116  1  0  0  0
 53117  1  0  0  0
 54 55  1  0  0  0
 54118  1  0  0  0
 54119  1  0  0  0
 55 56  1  0  0  0
 55120  1  0  0  0
 55121  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58122  1  0  0  0
 58123  1  0  0  0
 59 60  1  0  0  0
 59124  1  0  0  0
 59125  1  0  0  0
 60 61  2  0  0  0
 60 65  1  0  0  0
 61 62  1  0  0  0
 61126  1  0  0  0
 62 63  2  0  0  0
 62127  1  0  0  0
 63 64  1  0  0  0
 63128  1  0  0  0
 64 65  2  0  0  0
 64129  1  0  0  0
 65130  1  0  0  0
 66 67  1  0  0  0
 66131  1  0  0  0
 66132  1  0  0  0
 67 68  2  0  0  0
 67 72  1  0  0  0
 68 69  1  0  0  0
 68133  1  0  0  0
 69 70  2  0  0  0
 69134  1  0  0  0
 70 71  1  0  0  0
 70 73  1  0  0  0
 71 72  2  0  0  0
 71135  1  0  0  0
 72136  1  0  0  0
 73137  1  0  0  0
 74138  1  0  0  0
 74139  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL269715

>  <PubChem CID>
44386132

>  <Formula>
C45H65N15O12S2

>  <Molecular Weight>
1072.228000

>  <IUPAC Name>
(4R,7S,10R,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-N-[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
-4.9

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)N(C)C(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)N(C)C(=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)CC(=O)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C45H65N15O12S2/c1-23(37(65)54-28(9-6-16-52-45(50)51)39(67)53-20-36(49)64)60(2)44(72)33-22-74-73-21-27(46)38(66)56-30(18-25-10-12-26(61)13-11-25)42(70)57-31(17-24-7-4-3-5-8-24)41(69)55-29(14-15-34(47)62)40(68)58-32(19-35(48)63)43(71)59-33/h3-5,7-8,10-13,23,27-33,61H,6,9,14-22,46H2,1-2H3,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,67)(H,54,65)(H,55,69)(H,56,66)(H,57,70)(H,58,68)(H,59,71)(H4,50,51,52)/t23-,27-,28-,29-,30-,31+,32+,33+/m1/s1

>  <InChI Key>
NYLGBODBBPQLPC-YSZQJZJFSA-N

