
 CHEMBL437430

182187  0  0  0  0  0  0  0  0999 V2000
    5.1213   10.3082    0.7659 C   0  0  0  0  0
    5.9998   10.4638   -0.4848 C   0  0  0  0  0
    7.0552   11.5297   -0.2318 C   0  0  0  0  0
    6.5259    9.0910   -0.9617 C   0  0  0  0  0
    7.2281    8.2282    0.0958 C   0  0  0  0  0
    7.8118    8.6459    1.0822 O   0  0  0  0  0
    7.1554    6.8985   -0.1757 O   0  0  0  0  0
    7.0715    9.0311   -2.3341 N   0  0  0  0  0
    8.2344    9.3838   -2.9474 C   0  0  0  0  0
    8.1220    9.6362   -4.1547 O   0  0  0  0  0
    9.6187    9.5581   -2.2771 C   0  0  0  0  0
    9.9667    8.4043   -1.3410 C   0  0  0  0  0
   11.3448    7.3459   -1.9398 S   0  0  0  0  0
   12.9514    8.0584   -0.8933 S   0  0  0  0  0
   12.6220    7.4336    0.8059 C   0  0  0  0  0
   12.9790    8.5157    1.8274 C   0  0  0  0  0
   13.6077    8.0094    3.1359 C   0  0  0  0  0
   13.5217    6.8499    3.5174 O   0  0  0  0  0
   14.2505    9.0106    3.8395 N   0  0  0  0  0
   14.2435    9.1304    5.3045 C   0  0  0  0  0
   12.9884    9.9612    5.6821 C   0  0  0  0  0
   12.0193    9.4388    6.2389 O   0  0  0  0  0
   12.8514   11.2824    5.3501 N   0  0  0  0  0
   13.6138   12.1432    4.4359 C   0  0  0  0  0
   12.8115   13.4247    4.0942 C   0  0  0  0  0
   13.1136   14.5372    4.5170 O   0  0  0  0  0
   11.7511   13.2438    3.2270 N   0  0  0  0  0
   11.1438   14.3974    2.5610 C   0  0  0  0  0
   10.3861   13.9228    1.3037 C   0  0  0  0  0
    9.1643   13.9575    1.1860 O   0  0  0  0  0
   11.2145   13.5029    0.2814 N   0  0  0  0  0
   10.6549   13.0342   -0.9846 C   0  0  0  0  0
   10.6575   11.4886   -0.9929 C   0  0  0  0  0
   11.4946   10.8414   -0.3673 O   0  0  0  0  0
    9.6790   10.9363   -1.7905 N   0  0  0  0  0
   11.4716   13.5769   -2.1700 C   0  0  0  0  0
   10.6605   13.6768   -3.4424 C   0  0  0  0  0
    9.7398   14.7239   -3.6087 C   0  0  0  0  0
    8.9615   14.8102   -4.7650 C   0  0  0  0  0
    9.1013   13.8447   -5.7549 C   0  0  0  0  0
   10.0073   12.8015   -5.6080 C   0  0  0  0  0
   10.7920   12.7189   -4.4563 C   0  0  0  0  0
    8.3606   13.8878   -6.8986 O   0  0  0  0  0
   10.2511   15.2577    3.4676 C   0  0  0  0  0
    9.9929   16.6281    2.8217 C   0  0  0  0  0
    9.1717   17.5537    3.7196 C   0  0  0  0  0
    8.8802   18.8723    2.9992 C   0  0  0  0  0
    8.1334   19.7780    3.8617 N   0  0  0  0  0
   15.0193   12.5219    4.9494 C   0  0  0  0  0
   15.9730   12.7729    3.8096 C   0  0  0  0  0
   16.6625   11.8139    3.0895 C   0  0  0  0  0
   17.3978   12.4464    2.1218 N   0  0  0  0  0
   17.2103   13.8054    2.1926 C   0  0  0  0  0
   17.7516   14.8322    1.4082 C   0  0  0  0  0
   17.3991   16.1471    1.7245 C   0  0  0  0  0
   16.5436   16.4215    2.7866 C   0  0  0  0  0
   16.0116   15.3829    3.5586 C   0  0  0  0  0
   16.3397   14.0447    3.2567 C   0  0  0  0  0
   14.2953    7.7792    6.0500 C   0  0  0  0  0
   14.6177    7.8872    7.5231 C   0  0  0  0  0
   13.5912    7.8487    8.4778 C   0  0  0  0  0
   13.8846    7.9148    9.8398 C   0  0  0  0  0
   15.2073    8.0171   10.2626 C   0  0  0  0  0
   16.2362    8.0585    9.3227 C   0  0  0  0  0
   15.9445    7.9964    7.9587 C   0  0  0  0  0
   11.9253    9.5127    2.1337 N   0  0  0  0  0
   10.7651    9.5976    2.8327 C   0  0  0  0  0
   10.3259   10.7638    2.8830 O   0  0  0  0  0
    9.9772    8.4785    3.5944 C   0  0  0  0  0
   10.5274    7.0656    3.6410 C   0  0  0  0  0
    9.4629    6.0458    3.3778 C   0  0  0  0  0
    8.7682    5.4839    4.2058 O   0  0  0  0  0
    9.3058    5.8018    2.0623 O   0  0  0  0  0
    9.7058    8.9308    4.9749 N   0  0  0  0  0
    8.6020    9.3212    5.6592 C   0  0  0  0  0
    8.8065    9.7237    6.8136 O   0  0  0  0  0
    7.1689    9.3923    5.0556 C   0  0  0  0  0
    6.6524    8.1044    4.4253 C   0  0  0  0  0
    6.3061    7.2340    5.6267 C   0  0  0  0  0
    5.7864    8.2275    6.6514 C   0  0  0  0  0
    6.2106    9.5398    6.1799 N   0  0  0  0  0
    5.8672   10.6336    6.9379 C   0  0  0  0  0
    5.4102   10.4759    8.0801 O   0  0  0  0  0
    6.0106   12.0803    6.4226 C   0  0  0  0  0
    7.3170   12.7602    6.8968 C   0  0  0  0  0
    8.4134   12.8881    5.8482 C   0  0  0  0  0
    7.0089   14.1124    7.3015 O   0  0  0  0  0
    5.6772   12.2696    5.0109 N   0  0  0  0  0
    4.4837   12.5035    4.4015 C   0  0  0  0  0
    4.4809   12.5075    3.1676 O   0  0  0  0  0
    3.1846   12.8344    5.1752 C   0  0  0  0  0
    2.7049   11.7534    6.1447 C   0  0  0  0  0
    1.2516   11.9593    6.5687 C   0  0  0  0  0
    0.8017   10.8163    7.4298 C   0  0  0  0  0
    0.3939    9.7372    7.0331 O   0  0  0  0  0
    0.9372   11.0647    8.7451 O   0  0  0  0  0
    3.2836   14.1672    5.8012 N   0  0  0  0  0
    4.3960    9.4968    0.6475 H   0  0  0  0  0
    4.5542   11.2273    0.9408 H   0  0  0  0  0
    5.7171   10.1072    1.6625 H   0  0  0  0  0
    5.3443   10.8501   -1.2775 H   0  0  0  0  0
    7.8852   11.1568    0.3740 H   0  0  0  0  0
    6.6256   12.3912    0.2918 H   0  0  0  0  0
    7.4352   11.9099   -1.1809 H   0  0  0  0  0
    5.5862    8.5301   -1.1028 H   0  0  0  0  0
    6.7147    6.7005   -1.0272 H   0  0  0  0  0
    6.3445    9.0792   -3.0444 H   0  0  0  0  0
   10.3374    9.5564   -3.1085 H   0  0  0  0  0
    9.1584    7.6782   -1.3363 H   0  0  0  0  0
   10.1323    8.7190   -0.3087 H   0  0  0  0  0
   13.2374    6.5386    0.9386 H   0  0  0  0  0
   11.5719    7.1484    0.8797 H   0  0  0  0  0
   13.7858    9.1228    1.3885 H   0  0  0  0  0
   14.3902    9.8718    3.3363 H   0  0  0  0  0
   15.1339    9.7049    5.5654 H   0  0  0  0  0
   11.9678   11.6603    5.6846 H   0  0  0  0  0
   13.6939   11.6041    3.4892 H   0  0  0  0  0
   11.2913   12.3324    3.1452 H   0  0  0  0  0
   11.9789   15.0222    2.2134 H   0  0  0  0  0
   12.1574   13.2216    0.5251 H   0  0  0  0  0
    9.6154   13.3762   -1.0502 H   0  0  0  0  0
    9.1967   11.5973   -2.3960 H   0  0  0  0  0
   12.3639   12.9613   -2.3423 H   0  0  0  0  0
   11.8494   14.5832   -1.9405 H   0  0  0  0  0
    9.6237   15.4830   -2.8367 H   0  0  0  0  0
    8.2589   15.6306   -4.8734 H   0  0  0  0  0
   10.1019   12.0529   -6.3903 H   0  0  0  0  0
   11.4996   11.8980   -4.3609 H   0  0  0  0  0
    7.7837   14.6684   -6.8682 H   0  0  0  0  0
    9.2970   14.7555    3.6511 H   0  0  0  0  0
   10.7217   15.4086    4.4452 H   0  0  0  0  0
   10.9514   17.1101    2.5919 H   0  0  0  0  0
    9.4679   16.4972    1.8679 H   0  0  0  0  0
    8.2322   17.0625    3.9953 H   0  0  0  0  0
    9.7250   17.7476    4.6468 H   0  0  0  0  0
    8.3011   18.6819    2.0879 H   0  0  0  0  0
    9.8164   19.3561    2.7007 H   0  0  0  0  0
    7.8703   20.6089    3.3335 H   0  0  0  0  0
    7.2629   19.3344    4.1526 H   0  0  0  0  0
   15.4433   11.7270    5.5683 H   0  0  0  0  0
   14.9823   13.3960    5.6103 H   0  0  0  0  0
   16.7087   10.7375    3.1859 H   0  0  0  0  0
   18.0054   11.9902    1.4535 H   0  0  0  0  0
   18.4275   14.6238    0.5854 H   0  0  0  0  0
   17.8048   16.9683    1.1379 H   0  0  0  0  0
   16.2845   17.4502    3.0255 H   0  0  0  0  0
   15.3492   15.6186    4.3875 H   0  0  0  0  0
   15.0585    7.1352    5.5920 H   0  0  0  0  0
   13.3470    7.2368    5.9434 H   0  0  0  0  0
   12.5505    7.7600    8.1686 H   0  0  0  0  0
   13.0781    7.8800   10.5681 H   0  0  0  0  0
   15.4348    8.0592   11.3241 H   0  0  0  0  0
   17.2685    8.1297    9.6550 H   0  0  0  0  0
   16.7612    8.0117    7.2414 H   0  0  0  0  0
   11.9809   10.3228    1.5148 H   0  0  0  0  0
    9.0201    8.4767    3.0791 H   0  0  0  0  0
   10.9983    6.8262    4.6011 H   0  0  0  0  0
   11.2715    6.8783    2.8826 H   0  0  0  0  0
    8.5541    5.1734    2.0160 H   0  0  0  0  0
   10.5311    9.0392    5.5724 H   0  0  0  0  0
    7.1307   10.2377    4.3710 H   0  0  0  0  0
    7.3297    7.6003    3.7458 H   0  0  0  0  0
    5.7340    8.3189    3.8622 H   0  0  0  0  0
    5.5721    6.4587    5.3875 H   0  0  0  0  0
    7.2044    6.7391    6.0122 H   0  0  0  0  0
    6.1955    8.0312    7.6483 H   0  0  0  0  0
    4.6925    8.2165    6.7119 H   0  0  0  0  0
    5.2165   12.6012    6.9655 H   0  0  0  0  0
    7.7193   12.2540    7.7811 H   0  0  0  0  0
    8.7402   11.9270    5.4609 H   0  0  0  0  0
    9.2859   13.3951    6.2796 H   0  0  0  0  0
    8.0824   13.5095    5.0143 H   0  0  0  0  0
    6.6207   14.0634    8.1932 H   0  0  0  0  0
    6.4158   12.1360    4.3317 H   0  0  0  0  0
    2.4136   12.9218    4.3969 H   0  0  0  0  0
    3.3129   11.7271    7.0520 H   0  0  0  0  0
    2.8172   10.7670    5.6760 H   0  0  0  0  0
    0.5836   12.0080    5.7015 H   0  0  0  0  0
    1.1211   12.8973    7.1203 H   0  0  0  0  0
    0.6735   10.2277    9.1806 H   0  0  0  0  0
    3.4577   14.8510    5.0612 H   0  0  0  0  0
    4.1133   14.2156    6.3918 H   0  0  0  0  0
  1  2  1  0  0  0
  1 98  1  0  0  0
  1 99  1  0  0  0
  1100  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2101  1  0  0  0
  3102  1  0  0  0
  3103  1  0  0  0
  3104  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4105  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7106  1  0  0  0
  8  9  1  0  0  0
  8107  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
 11108  1  0  0  0
 12 13  1  0  0  0
 12109  1  0  0  0
 12110  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15111  1  0  0  0
 15112  1  0  0  0
 16 66  1  0  0  0
 16 17  1  0  0  0
 16113  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19114  1  0  0  0
 20 59  1  0  0  0
 20 21  1  0  0  0
 20115  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23116  1  0  0  0
 24 49  1  0  0  0
 24 25  1  0  0  0
 24117  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27118  1  0  0  0
 28 44  1  0  0  0
 28 29  1  0  0  0
 28119  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31120  1  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32121  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35122  1  0  0  0
 36 37  1  0  0  0
 36123  1  0  0  0
 36124  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38125  1  0  0  0
 39 40  2  0  0  0
 39126  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41127  1  0  0  0
 42128  1  0  0  0
 43129  1  0  0  0
 44 45  1  0  0  0
 44130  1  0  0  0
 44131  1  0  0  0
 45 46  1  0  0  0
 45132  1  0  0  0
 45133  1  0  0  0
 46 47  1  0  0  0
 46134  1  0  0  0
 46135  1  0  0  0
 47 48  1  0  0  0
 47136  1  0  0  0
 47137  1  0  0  0
 48138  1  0  0  0
 48139  1  0  0  0
 49 50  1  0  0  0
 49140  1  0  0  0
 49141  1  0  0  0
 50 58  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 51142  1  0  0  0
 52 53  1  0  0  0
 52143  1  0  0  0
 53 58  1  0  0  0
 53 54  2  0  0  0
 54 55  1  0  0  0
 54144  1  0  0  0
 55 56  2  0  0  0
 55145  1  0  0  0
 56 57  1  0  0  0
 56146  1  0  0  0
 57 58  2  0  0  0
 57147  1  0  0  0
 59 60  1  0  0  0
 59148  1  0  0  0
 59149  1  0  0  0
 60 61  2  0  0  0
 60 65  1  0  0  0
 61 62  1  0  0  0
 61150  1  0  0  0
 62 63  2  0  0  0
 62151  1  0  0  0
 63 64  1  0  0  0
 63152  1  0  0  0
 64 65  2  0  0  0
 64153  1  0  0  0
 65154  1  0  0  0
 66 67  1  0  0  0
 66155  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69 74  1  0  0  0
 69 70  1  0  0  0
 69156  1  0  0  0
 70 71  1  0  0  0
 70157  1  0  0  0
 70158  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73159  1  0  0  0
 74 75  1  0  0  0
 74160  1  0  0  0
 75 77  1  0  0  0
 75 76  2  0  0  0
 77 81  1  0  0  0
 77 78  1  0  0  0
 77161  1  0  0  0
 78 79  1  0  0  0
 78162  1  0  0  0
 78163  1  0  0  0
 79 80  1  0  0  0
 79164  1  0  0  0
 79165  1  0  0  0
 80 81  1  0  0  0
 80166  1  0  0  0
 80167  1  0  0  0
 81 82  1  0  0  0
 82 84  1  0  0  0
 82 83  2  0  0  0
 84 88  1  0  0  0
 84 85  1  0  0  0
 84168  1  0  0  0
 85 87  1  0  0  0
 85 86  1  0  0  0
 85169  1  0  0  0
 86170  1  0  0  0
 86171  1  0  0  0
 86172  1  0  0  0
 87173  1  0  0  0
 88 89  1  0  0  0
 88174  1  0  0  0
 89 91  1  0  0  0
 89 90  2  0  0  0
 91 97  1  0  0  0
 91 92  1  0  0  0
 91175  1  0  0  0
 92 93  1  0  0  0
 92176  1  0  0  0
 92177  1  0  0  0
 93 94  1  0  0  0
 93178  1  0  0  0
 93179  1  0  0  0
 94 96  1  0  0  0
 94 95  2  0  0  0
 96180  1  0  0  0
 97181  1  0  0  0
 97182  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL437430

>  <PubChem CID>
44290317

>  <Formula>
C64H85N13O18S2

>  <Molecular Weight>
1388.577000

>  <IUPAC Name>
(4S)-4-amino-5-[[(2S,3R)-1-[(2R)-2-[[(2S)-1-[[(4R,7S,10R,13S,16R,19S)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)C6CCCN6C(=O)C(C(C)O)NC(=O)C(CCC(=O)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CCCCN)CC6=CC=C(C=C6)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C64H85N13O18S2/c1-33(2)52(64(94)95)75-61(91)48-32-97-96-31-47(73-59(89)46(29-51(82)83)72-62(92)49-17-11-25-77(49)63(93)53(34(3)78)76-54(84)40(66)22-23-50(80)81)60(90)70-43(26-35-12-5-4-6-13-35)56(86)71-45(28-37-30-67-41-15-8-7-14-39(37)41)58(88)68-42(16-9-10-24-65)55(85)69-44(57(87)74-48)27-36-18-20-38(79)21-19-36/h4-8,12-15,18-21,30,33-34,40,42-49,52-53,67,78-79H,9-11,16-17,22-29,31-32,65-66H2,1-3H3,(H,68,88)(H,69,85)(H,70,90)(H,71,86)(H,72,92)(H,73,89)(H,74,87)(H,75,91)(H,76,84)(H,80,81)(H,82,83)(H,94,95)/t34-,40+,42-,43-,44+,45+,46+,47-,48+,49-,52+,53+/m1/s1

>  <InChI Key>
HFNHAPQMXICKCF-FDMLFMOBSA-N

