
 CSNLSTCVLGKLSQELc[DKLHO]YPRTNTGSGTP-amide

480484  0  0  0  0  0  0  0  0999 V2000
   10.0323    2.8224    4.2014 C   0  0  0  0  0
   10.5089    3.6726    3.0185 C   0  0  0  0  0
   10.3585    2.8700    1.7283 C   0  0  0  0  0
    9.7513    5.0178    3.0153 C   0  0  0  0  0
   10.2583    6.0524    1.9831 C   0  0  0  0  0
    9.7063    5.8444    0.5429 C   0  0  0  0  0
   10.2365    6.3255   -0.4555 O   0  0  0  0  0
    8.5020    5.1717    0.4253 N   0  0  0  0  0
    7.2713    5.9459    0.1604 C   0  0  0  0  0
    7.0731    7.0183    1.2319 C   0  0  0  0  0
    7.6510    8.1096    1.1543 O   0  0  0  0  0
    6.4315    6.7632    2.3954 N   0  0  0  0  0
    5.5294    5.6785    2.7924 C   0  0  0  0  0
    5.7534    5.3261    4.2806 C   0  0  0  0  0
    5.9476    6.5343    5.2106 C   0  0  0  0  0
    6.4257    6.1400    6.6058 C   0  0  0  0  0
    6.8459    7.3199    7.3473 N   0  0  0  0  0
    8.0364    7.9948    7.2743 C   0  0  0  0  0
    8.1092    9.1158    7.7695 O   0  0  0  0  0
    9.1885    7.3371    6.5435 C   0  0  0  0  0
   10.5477    7.9691    6.8237 C   0  0  0  0  0
   10.7554    9.4603    6.4369 C   0  0  0  0  0
   11.0536   10.2930    7.3048 O   0  0  0  0  0
   10.7821    9.9107    5.1520 N   0  0  0  0  0
   10.1615    9.4240    3.9100 C   0  0  0  0  0
   10.6509    8.0129    3.4727 C   0  0  0  0  0
   11.6066    7.4581    4.0145 O   0  0  0  0  0
    9.9706    7.4229    2.4327 N   0  0  0  0  0
    8.6360    9.6293    3.9586 C   0  0  0  0  0
    8.1541   10.6323    2.8975 C   0  0  0  0  0
    6.6225   10.7115    2.8470 C   0  0  0  0  0
    6.1300   11.2830    1.5156 C   0  0  0  0  0
    4.6727   11.1922    1.4008 N   0  0  0  0  0
   10.9072    7.8448    8.2488 N   0  0  0  0  0
   11.6698    6.9476    8.9225 C   0  0  0  0  0
   12.0116    7.2465   10.0726 O   0  0  0  0  0
   11.9423    5.5093    8.4131 C   0  0  0  0  0
   10.8292    4.6085    8.9940 C   0  0  0  0  0
   11.0175    3.0946    8.7612 C   0  0  0  0  0
   12.2894    2.5571    9.4173 C   0  0  0  0  0
    9.7984    2.3384    9.2970 C   0  0  0  0  0
   12.0539    5.3043    6.9718 N   0  0  0  0  0
   13.1524    5.2500    6.1744 C   0  0  0  0  0
   13.0457    4.5839    5.1371 O   0  0  0  0  0
   14.5348    5.8074    6.5676 C   0  0  0  0  0
   14.5506    7.0987    7.3853 C   0  0  0  0  0
   15.9147    7.7914    7.3110 C   0  0  0  0  0
   15.9288    9.0916    8.0643 C   0  0  0  0  0
   16.3273   10.1596    7.6314 O   0  0  0  0  0
   15.5144    8.9655    9.3361 O   0  0  0  0  0
   15.2830    4.7392    7.2270 N   0  0  0  0  0
   15.9345    3.6534    6.7484 C   0  0  0  0  0
   16.1462    2.7664    7.5910 O   0  0  0  0  0
   16.4292    3.4275    5.2871 C   0  0  0  0  0
   16.4900    4.6049    4.3160 C   0  0  0  0  0
   17.2013    4.2578    3.0029 C   0  0  0  0  0
   16.9825    5.3313    1.9642 C   0  0  0  0  0
   16.2894    5.1670    0.9682 O   0  0  0  0  0
   17.5983    6.5211    2.2130 N   0  0  0  0  0
   17.8030    2.9039    5.4528 N   0  0  0  0  0
   18.2942    1.6766    5.7465 C   0  0  0  0  0
   19.4416    1.6924    6.2206 O   0  0  0  0  0
   17.6872    0.3191    5.3304 C   0  0  0  0  0
   16.2097    0.2358    4.9754 C   0  0  0  0  0
   15.8391   -1.1311    4.7577 O   0  0  0  0  0
   18.4925   -0.1595    4.1868 N   0  0  0  0  0
   19.7104   -0.7651    4.1631 C   0  0  0  0  0
   20.3462   -0.5944    3.1125 O   0  0  0  0  0
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   19.9057   -1.6294    6.6725 C   0  0  0  0  0
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   22.1915   -1.7683    7.7742 C   0  0  0  0  0
   20.1719   -2.5957    8.9876 C   0  0  0  0  0
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   17.5048   -6.9281    8.0854 C   0  0  0  0  0
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   24.4014  -10.8465    6.4502 C   0  0  0  0  0
   24.9461   -9.7019    7.3019 C   0  0  0  0  0
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   18.7691  -13.2336    4.7279 S   0  0  0  0  0
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M  END

>  <Chemical Name>
CSNLSTCVLGKLSQELc[DKLHO]YPRTNTGSGTP-amide

>  <PubChem CID>
44268928

>  <Formula>
C145H241N45O47S2

>  <Molecular Weight>
3430.911000

>  <IUPAC Name>


>  <XlogP>
-18.0

>  <Hydrogen Bond Donors>
52

>  <Hydrogen Bond Acceptors>
55

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(CCCNC(=O)CC(C(=O)NC(C(=O)N1)CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CS)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(C(C)O)C(=O)N4CCCC4C(=O)N)CC5=CN(C=N5)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)C(CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC5=CN(C=N5)N)CC(C)C)CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N)O

>  <InChI Std. ID>
InChI=1S/C145H241N45O47S2/c1-66(2)45-86(176-140(233)111(71(11)12)184-137(230)100(64-239)182-142(235)114(74(15)197)187-136(229)99(62-194)181-129(222)90(49-70(9)10)172-131(224)92(52-104(150)201)174-135(228)97(60-192)179-117(210)79(148)63-238)118(211)158-55-107(204)162-80(25-17-19-39-146)120(213)169-89(48-69(7)8)128(221)180-98(61-193)134(227)167-84(35-37-103(149)200)123(216)166-85(36-38-110(207)208)124(217)171-88(47-68(5)6)127(220)175-94-54-106(203)156-41-21-27-82(165-130(223)91(51-77-58-188(155)65-161-77)173-126(219)87(46-67(3)4)170-121(214)81(164-132(94)225)26-18-20-40-147)122(215)178-95(50-76-31-33-78(199)34-32-76)143(236)190-44-24-30-102(190)138(231)168-83(28-22-42-157-145(153)154)125(218)186-113(73(14)196)141(234)177-93(53-105(151)202)133(226)185-112(72(13)195)139(232)160-56-108(205)163-96(59-191)119(212)159-57-109(206)183-115(75(16)198)144(237)189-43-23-29-101(189)116(152)209/h31-34,58,65-75,79-102,111-115,191-199,238-239H,17-30,35-57,59-64,146-148,155H2,1-16H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,209)(H,156,203)(H,158,211)(H,159,212)(H,160,232)(H,162,204)(H,163,205)(H,164,225)(H,165,223)(H,166,216)(H,167,227)(H,168,231)(H,169,213)(H,170,214)(H,171,217)(H,172,224)(H,173,219)(H,174,228)(H,175,220)(H,176,233)(H,177,234)(H,178,215)(H,179,210)(H,180,221)(H,181,222)(H,182,235)(H,183,206)(H,184,230)(H,185,226)(H,186,218)(H,187,229)(H,207,208)(H4,153,154,157)/t72-,73-,74-,75-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95?,96+,97+,98+,99+,100+,101-,102-,111+,112+,113+,114+,115+/m1/s1

>  <InChI Key>
YQLRYCAIJODBIC-LKJYKCNXSA-N

