
 CHEMBL451932

155160  0  0  0  0  0  0  0  0999 V2000
    0.8204   -5.7544    2.8824 C   0  0  0  0  0
    0.1280   -4.7876    1.9254 C   0  0  0  0  0
   -0.7922   -5.4348    0.8608 C   0  0  0  0  0
    0.0174   -6.3014   -0.1176 C   0  0  0  0  0
    0.4972   -7.3833    0.2351 O   0  0  0  0  0
    0.2251   -5.9296   -1.4129 N   0  0  0  0  0
   -0.1530   -4.7169   -2.1802 C   0  0  0  0  0
   -1.6718   -4.5727   -2.3849 C   0  0  0  0  0
   -2.2605   -3.1452   -3.3720 S   0  0  0  0  0
   -1.7517   -1.5127   -2.2321 S   0  0  0  0  0
   -2.9779   -1.4632   -0.8605 C   0  0  0  0  0
   -4.4558   -1.5440   -1.2846 C   0  0  0  0  0
   -4.9794   -2.9792   -1.1018 C   0  0  0  0  0
   -4.6097   -3.7127   -0.1853 O   0  0  0  0  0
   -6.0351   -3.3456   -1.9039 N   0  0  0  0  0
   -6.5094   -4.7383   -1.9875 C   0  0  0  0  0
   -7.4142   -5.2489   -0.8300 C   0  0  0  0  0
   -8.1781   -6.2027   -0.9626 O   0  0  0  0  0
   -7.1048   -4.7321    0.4113 N   0  0  0  0  0
   -7.5185   -5.3922    1.6616 C   0  0  0  0  0
   -6.4145   -6.3866    2.1216 C   0  0  0  0  0
   -6.5311   -7.1001    3.1168 O   0  0  0  0  0
   -5.2633   -6.3718    1.3659 N   0  0  0  0  0
   -4.1119   -7.2486    1.5695 C   0  0  0  0  0
   -2.9857   -6.5957    0.7507 C   0  0  0  0  0
   -3.1163   -6.3583   -0.4506 O   0  0  0  0  0
   -1.8641   -6.2414    1.4592 N   0  0  0  0  0
   -4.3984   -8.6552    1.0350 C   0  0  0  0  0
   -3.2324   -9.6221    1.2683 C   0  0  0  0  0
   -3.4704  -11.0070    0.6559 C   0  0  0  0  0
   -4.6523  -11.7481    1.2796 C   0  0  0  0  0
   -4.7735  -13.0817    0.7012 N   0  0  0  0  0
   -7.7585   -4.3790    2.7965 C   0  0  0  0  0
   -8.8572   -3.3880    2.5260 C   0  0  0  0  0
   -8.8441   -2.3914    1.5669 C   0  0  0  0  0
  -10.0236   -1.7024    1.6363 N   0  0  0  0  0
  -10.8007   -2.1927    2.6564 C   0  0  0  0  0
  -12.0601   -1.7735    3.1042 C   0  0  0  0  0
  -12.6221   -2.4514    4.1872 C   0  0  0  0  0
  -11.9508   -3.5108    4.7914 C   0  0  0  0  0
  -10.6950   -3.9238    4.3253 C   0  0  0  0  0
  -10.0999   -3.2525    3.2352 C   0  0  0  0  0
   -7.0960   -5.0729   -3.3741 C   0  0  0  0  0
   -8.2630   -4.2153   -3.8078 C   0  0  0  0  0
   -8.0604   -3.0547   -4.5642 C   0  0  0  0  0
   -9.1464   -2.2650   -4.9573 C   0  0  0  0  0
  -10.4540   -2.6213   -4.6076 C   0  0  0  0  0
  -10.6586   -3.7886   -3.8736 C   0  0  0  0  0
   -9.5732   -4.5767   -3.4744 C   0  0  0  0  0
  -11.4946   -1.7734   -5.0343 N   0  0  0  0  0
  -12.8227   -1.8549   -4.7104 C   0  0  0  0  0
  -13.3771   -2.6371   -3.9559 O   0  0  0  0  0
  -13.5544   -0.8825   -5.3292 N   0  0  0  0  0
   -5.3042   -0.7179   -0.4155 N   0  0  0  0  0
   -5.7349    0.5704   -0.5713 C   0  0  0  0  0
   -6.4433    1.0424    0.3192 O   0  0  0  0  0
   -5.3235    1.3688   -1.8259 C   0  0  0  0  0
   -6.4014    2.4263   -2.1442 C   0  0  0  0  0
   -6.4402    2.7609   -3.6204 C   0  0  0  0  0
   -7.2009    1.9710   -4.4966 C   0  0  0  0  0
   -7.2091    2.2431   -5.8653 C   0  0  0  0  0
   -6.4568    3.3044   -6.3638 C   0  0  0  0  0
   -5.7004    4.0987   -5.5044 C   0  0  0  0  0
   -5.6927    3.8287   -4.1341 C   0  0  0  0  0
   -6.4624    3.6327   -8.0523 Cl  0  0  0  0  0
   -4.0092    2.0043   -1.5949 N   0  0  0  0  0
    0.5606   -4.8574   -3.5518 C   0  0  0  0  0
    1.4128   -4.0652   -3.9430 O   0  0  0  0  0
    0.1709   -5.9642   -4.2817 N   0  0  0  0  0
    0.7202   -6.3401   -5.5867 C   0  0  0  0  0
    0.6013   -5.2441   -6.6628 C   0  0  0  0  0
    0.8451   -5.7346   -8.1131 C   0  0  0  0  0
   -0.2404   -6.7100   -8.6205 C   0  0  0  0  0
   -1.3054   -6.0156   -9.4610 C   0  0  0  0  0
   -0.7075   -5.3715  -10.7110 C   0  0  0  0  0
    0.7254   -4.8768  -10.5081 C   0  0  0  0  0
    0.9970   -4.5150   -9.0518 C   0  0  0  0  0
    2.1194   -6.9571   -5.3826 C   0  0  0  0  0
    2.2748   -8.0919   -4.9418 O   0  0  0  0  0
    3.1970   -6.1444   -5.5705 N   0  0  0  0  0
   -0.6613   -3.8717    2.7038 O   0  0  0  0  0
    1.3881   -5.1976    3.6375 H   0  0  0  0  0
    1.5200   -6.4136    2.3615 H   0  0  0  0  0
    0.1024   -6.3662    3.4365 H   0  0  0  0  0
    0.8942   -4.1901    1.4162 H   0  0  0  0  0
   -1.2837   -4.6190    0.3326 H   0  0  0  0  0
    0.8270   -6.6019   -1.8821 H   0  0  0  0  0
    0.2606   -3.8578   -1.6428 H   0  0  0  0  0
   -2.0789   -5.4730   -2.8594 H   0  0  0  0  0
   -2.1839   -4.4741   -1.4337 H   0  0  0  0  0
   -2.7880   -0.5154   -0.3464 H   0  0  0  0  0
   -2.6977   -2.2449   -0.1462 H   0  0  0  0  0
   -4.5999   -1.2374   -2.3223 H   0  0  0  0  0
   -6.6118   -2.6239   -2.3203 H   0  0  0  0  0
   -5.6058   -5.3591   -1.8866 H   0  0  0  0  0
   -6.3064   -4.1098    0.4765 H   0  0  0  0  0
   -8.4259   -5.9768    1.4714 H   0  0  0  0  0
   -5.2338   -5.7830    0.5402 H   0  0  0  0  0
   -3.8756   -7.2704    2.6387 H   0  0  0  0  0
   -1.7709   -6.5355    2.4220 H   0  0  0  0  0
   -5.3002   -9.0416    1.5233 H   0  0  0  0  0
   -4.6224   -8.6109   -0.0389 H   0  0  0  0  0
   -2.3184   -9.2142    0.8212 H   0  0  0  0  0
   -3.0426   -9.7202    2.3434 H   0  0  0  0  0
   -3.6206  -10.9037   -0.4261 H   0  0  0  0  0
   -2.5568  -11.6008    0.7911 H   0  0  0  0  0
   -5.5877  -11.2073    1.1045 H   0  0  0  0  0
   -4.5122  -11.8365    2.3623 H   0  0  0  0  0
   -5.5988  -13.5376    1.0877 H   0  0  0  0  0
   -4.9382  -13.0035   -0.3014 H   0  0  0  0  0
   -6.8322   -3.8198    2.9956 H   0  0  0  0  0
   -7.9813   -4.9213    3.7237 H   0  0  0  0  0
   -8.1038   -2.1181    0.8295 H   0  0  0  0  0
  -10.2839   -0.9287    1.0407 H   0  0  0  0  0
  -12.5827   -0.9479    2.6321 H   0  0  0  0  0
  -13.5954   -2.1463    4.5614 H   0  0  0  0  0
  -12.4050   -4.0251    5.6359 H   0  0  0  0  0
  -10.1864   -4.7515    4.8091 H   0  0  0  0  0
   -7.3973   -6.1284   -3.4160 H   0  0  0  0  0
   -6.3003   -4.9731   -4.1257 H   0  0  0  0  0
   -7.0569   -2.7635   -4.8680 H   0  0  0  0  0
   -8.9549   -1.3728   -5.5473 H   0  0  0  0  0
  -11.6542   -4.1233   -3.5979 H   0  0  0  0  0
   -9.7715   -5.4860   -2.9069 H   0  0  0  0  0
  -11.2320   -0.9423   -5.5410 H   0  0  0  0  0
  -13.3248   -0.6672   -6.2882 H   0  0  0  0  0
  -14.5481   -0.9821   -5.1542 H   0  0  0  0  0
   -5.5729   -1.1014    0.4877 H   0  0  0  0  0
   -5.2371    0.6818   -2.6722 H   0  0  0  0  0
   -6.2488    3.3405   -1.5550 H   0  0  0  0  0
   -7.3975    2.0634   -1.8556 H   0  0  0  0  0
   -7.7939    1.1428   -4.1153 H   0  0  0  0  0
   -7.8023    1.6283   -6.5364 H   0  0  0  0  0
   -5.1165    4.9290   -5.8939 H   0  0  0  0  0
   -5.1019    4.4575   -3.4707 H   0  0  0  0  0
   -3.7492    2.5495   -2.4148 H   0  0  0  0  0
   -3.2832    1.3037   -1.4763 H   0  0  0  0  0
   -0.3404   -6.6930   -3.7952 H   0  0  0  0  0
    0.0915   -7.1812   -5.8944 H   0  0  0  0  0
    1.3034   -4.4288   -6.4507 H   0  0  0  0  0
   -0.4002   -4.7958   -6.6064 H   0  0  0  0  0
    1.7977   -6.2792   -8.1278 H   0  0  0  0  0
   -0.7260   -7.2467   -7.8017 H   0  0  0  0  0
    0.2422   -7.4789   -9.2386 H   0  0  0  0  0
   -2.0815   -6.7315   -9.7548 H   0  0  0  0  0
   -1.8025   -5.2488   -8.8542 H   0  0  0  0  0
   -0.7178   -6.0890  -11.5406 H   0  0  0  0  0
   -1.3507   -4.5392  -11.0199 H   0  0  0  0  0
    1.4286   -5.6571  -10.8236 H   0  0  0  0  0
    0.9087   -4.0122  -11.1560 H   0  0  0  0  0
    0.3104   -3.7130   -8.7526 H   0  0  0  0  0
    2.0107   -4.1084   -8.9559 H   0  0  0  0  0
    3.0888   -5.1426   -5.4481 H   0  0  0  0  0
    4.0899   -6.5350   -5.2984 H   0  0  0  0  0
   -0.0981   -3.5118    3.4106 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 81  1  0  0  0
  2  3  1  0  0  0
  2 85  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 86  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 87  1  0  0  0
  7 67  1  0  0  0
  7  8  1  0  0  0
  7 88  1  0  0  0
  8  9  1  0  0  0
  8 89  1  0  0  0
  8 90  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 91  1  0  0  0
 11 92  1  0  0  0
 12 54  1  0  0  0
 12 13  1  0  0  0
 12 93  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 94  1  0  0  0
 16 43  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 33  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 28  1  0  0  0
 24 25  1  0  0  0
 24 99  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27100  1  0  0  0
 28 29  1  0  0  0
 28101  1  0  0  0
 28102  1  0  0  0
 29 30  1  0  0  0
 29103  1  0  0  0
 29104  1  0  0  0
 30 31  1  0  0  0
 30105  1  0  0  0
 30106  1  0  0  0
 31 32  1  0  0  0
 31107  1  0  0  0
 31108  1  0  0  0
 32109  1  0  0  0
 32110  1  0  0  0
 33 34  1  0  0  0
 33111  1  0  0  0
 33112  1  0  0  0
 34 42  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35113  1  0  0  0
 36 37  1  0  0  0
 36114  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38115  1  0  0  0
 39 40  2  0  0  0
 39116  1  0  0  0
 40 41  1  0  0  0
 40117  1  0  0  0
 41 42  2  0  0  0
 41118  1  0  0  0
 43 44  1  0  0  0
 43119  1  0  0  0
 43120  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45121  1  0  0  0
 46 47  2  0  0  0
 46122  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 48 49  2  0  0  0
 48123  1  0  0  0
 49124  1  0  0  0
 50 51  1  0  0  0
 50125  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53126  1  0  0  0
 53127  1  0  0  0
 54 55  1  0  0  0
 54128  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 66  1  0  0  0
 57 58  1  0  0  0
 57129  1  0  0  0
 58 59  1  0  0  0
 58130  1  0  0  0
 58131  1  0  0  0
 59 60  2  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 60132  1  0  0  0
 61 62  2  0  0  0
 61133  1  0  0  0
 62 63  1  0  0  0
 62 65  1  0  0  0
 63 64  2  0  0  0
 63134  1  0  0  0
 64135  1  0  0  0
 66136  1  0  0  0
 66137  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69 70  1  0  0  0
 69138  1  0  0  0
 70 78  1  0  0  0
 70 71  1  0  0  0
 70139  1  0  0  0
 71 72  1  0  0  0
 71140  1  0  0  0
 71141  1  0  0  0
 72 77  1  0  0  0
 72 73  1  0  0  0
 72142  1  0  0  0
 73 74  1  0  0  0
 73143  1  0  0  0
 73144  1  0  0  0
 74 75  1  0  0  0
 74145  1  0  0  0
 74146  1  0  0  0
 75 76  1  0  0  0
 75147  1  0  0  0
 75148  1  0  0  0
 76 77  1  0  0  0
 76149  1  0  0  0
 76150  1  0  0  0
 77151  1  0  0  0
 77152  1  0  0  0
 78 80  1  0  0  0
 78 79  2  0  0  0
 80153  1  0  0  0
 80154  1  0  0  0
 81155  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL451932

>  <PubChem CID>
44560875

>  <Formula>
C55H74ClN13O10S2

>  <Molecular Weight>
1176.848000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)NC(=O)N)NC(=O)C(CC5=CC=C(C=C5)Cl)N)C(=O)NC(CC6CCCCC6)C(=O)N)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[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=C(C=C4)NC(=O)N)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)N)C(=O)N[C@@H](CC6CCCCC6)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C55H74ClN13O10S2/c1-30(70)46-54(78)68-45(52(76)64-41(47(59)71)24-31-9-3-2-4-10-31)29-81-80-28-44(67-48(72)38(58)23-32-14-18-35(56)19-15-32)53(77)65-42(25-33-16-20-36(21-17-33)62-55(60)79)50(74)66-43(26-34-27-61-39-12-6-5-11-37(34)39)51(75)63-40(49(73)69-46)13-7-8-22-57/h5-6,11-12,14-21,27,30-31,38,40-46,61,70H,2-4,7-10,13,22-26,28-29,57-58H2,1H3,(H2,59,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)(H3,60,62,79)/t30-,38-,40+,41+,42+,43-,44-,45+,46+/m1/s1

>  <InChI Key>
AKICOXAXTFVPHX-JSTKZNKXSA-N

