
 FGGFTCARKCARK

202203  0  0  0  0  0  0  0  0999 V2000
    6.6129    4.3171  -11.5030 C   0  0  0  0  0
    7.1887    3.2499  -10.5817 C   0  0  0  0  0
    8.7294    3.3163  -10.3946 C   0  0  0  0  0
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    9.3960    5.5947   -9.3125 N   0  0  0  0  0
    9.1577    5.5634   -7.8514 C   0  0  0  0  0
    7.7657    5.0880   -7.4361 C   0  0  0  0  0
    7.1761    5.8431   -5.8800 S   0  0  0  0  0
   10.2946    4.7600   -7.2111 C   0  0  0  0  0
   10.2907    3.5281   -7.2023 O   0  0  0  0  0
   11.4713    5.3809   -6.8582 N   0  0  0  0  0
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   10.8227    7.6354   -5.8689 C   0  0  0  0  0
   11.1261    5.5389   -4.4815 C   0  0  0  0  0
    9.9314    5.2827   -4.2941 O   0  0  0  0  0
   12.0166    4.9359   -3.6506 N   0  0  0  0  0
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   18.7541    3.7726   -3.7202 C   0  0  0  0  0
   18.2850    2.5078   -3.7825 N   0  0  0  0  0
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   10.3919    3.3300    0.8296 C   0  0  0  0  0
    9.8438    2.8768    2.1819 C   0  0  0  0  0
    8.8951    1.7854    2.0015 N   0  0  0  0  0
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   14.8515    4.6129   -0.4483 O   0  0  0  0  0
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   14.9289    7.2750    1.9960 C   0  0  0  0  0
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   14.4272    9.8982    2.8196 S   0  0  0  0  0
   14.0969    6.5050    3.0298 C   0  0  0  0  0
   12.8622    6.5151    3.0001 O   0  0  0  0  0
   14.6766    5.6226    3.8925 N   0  0  0  0  0
   16.0236    5.5949    4.4790 C   0  0  0  0  0
   17.1529    5.3275    3.4915 C   0  0  0  0  0
   16.2151    6.8873    5.2911 C   0  0  0  0  0
   16.7531    7.8778    4.7842 O   0  0  0  0  0
   15.6613    7.0506    6.5275 N   0  0  0  0  0
   15.1587    6.0924    7.5283 C   0  0  0  0  0
   14.0587    5.1491    7.0342 C   0  0  0  0  0
   13.2652    4.5148    8.1796 C   0  0  0  0  0
   12.1762    3.5922    7.6338 C   0  0  0  0  0
   11.4708    2.9498    8.7350 N   0  0  0  0  0
   10.4579    3.5196    9.2650 C   0  0  0  0  0
    9.8844    4.7140    9.0050 N   0  0  0  0  0
    9.8005    2.9076   10.2721 N   0  0  0  0  0
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   16.4389    6.6285   10.3465 C   0  0  0  0  0
   16.5040    8.0831    9.8629 C   0  0  0  0  0
   16.5112    9.0761   11.0330 C   0  0  0  0  0
   16.4978   10.5236   10.5370 C   0  0  0  0  0
   16.4450   11.5041   11.7078 C   0  0  0  0  0
   16.4466   12.8759   11.2170 N   0  0  0  0  0
   15.0747    6.2107   10.9312 C   0  0  0  0  0
   14.0940    6.9421   10.9853 O   0  0  0  0  0
   15.0352    4.9502   11.4607 N   0  0  0  0  0
    9.1880    2.4198   -9.3366 N   0  0  0  0  0
    9.5418    1.1088   -9.3489 C   0  0  0  0  0
    9.5098    0.4870   -8.2814 O   0  0  0  0  0
    9.9835    0.3734  -10.6230 C   0  0  0  0  0
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   11.1622    1.0205  -11.2139 N   0  0  0  0  0
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   17.0408   -1.0192  -10.6262 N   0  0  0  0  0
   18.2296   -0.7198  -11.2176 C   0  0  0  0  0
   19.1981   -1.4231  -10.9036 O   0  0  0  0  0
   18.4014    0.4294  -12.2312 C   0  0  0  0  0
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   17.5119    2.2074  -15.0007 C   0  0  0  0  0
   18.0168    1.7320  -11.6324 N   0  0  0  0  0
    6.5052    3.3023   -9.3311 O   0  0  0  0  0
    5.5423    4.1427  -11.6596 H   0  0  0  0  0
    7.1074    4.3135  -12.4786 H   0  0  0  0  0
    6.6954    5.3147  -11.0588 H   0  0  0  0  0
    6.9454    2.2682  -11.0035 H   0  0  0  0  0
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    9.8310    6.4564   -9.6242 H   0  0  0  0  0
    9.2585    6.6144   -7.5805 H   0  0  0  0  0
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   12.1499    4.6388   -6.7341 H   0  0  0  0  0
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   19.9418    3.2312   -2.2443 H   0  0  0  0  0
   12.9873    7.9750   -1.1922 H   0  0  0  0  0
   12.5837    6.7340    0.5844 H   0  0  0  0  0
   12.3420    4.1009   -0.8931 H   0  0  0  0  0
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    9.5674    3.6723    0.1914 H   0  0  0  0  0
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 96 97  1  0  0  0
 96197  1  0  0  0
 97 98  2  0  0  0
 97198  1  0  0  0
 98199  1  0  0  0
 99200  1  0  0  0
 99201  1  0  0  0
100202  1  0  0  0
M  END

>  <Chemical Name>
FGGFTCARKCARK

>  <PubChem CID>
10986104

>  <Formula>
C62H102N22O14S2

>  <Molecular Weight>
1443.758000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-5.7

>  <Hydrogen Bond Donors>
23

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CC(C(C(=O)NC(CS)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C62H102N22O14S2/c1-34(51(89)79-42(22-14-26-71-61(67)68)54(92)78-40(50(66)88)20-10-12-24-63)75-58(96)45(32-99)82-56(94)41(21-11-13-25-64)81-55(93)43(23-15-27-72-62(69)70)80-52(90)35(2)76-59(97)46(33-100)83-60(98)49(36(3)85)84-57(95)44(29-38-18-8-5-9-19-38)77-48(87)31-73-47(86)30-74-53(91)39(65)28-37-16-6-4-7-17-37/h4-9,16-19,34-36,39-46,49,85,99-100H,10-15,20-33,63-65H2,1-3H3,(H2,66,88)(H,73,86)(H,74,91)(H,75,96)(H,76,97)(H,77,87)(H,78,92)(H,79,89)(H,80,90)(H,81,93)(H,82,94)(H,83,98)(H,84,95)(H4,67,68,71)(H4,69,70,72)/t34-,35-,36+,39-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1

>  <InChI Key>
APYUYQWYKXKSOW-JOEKKRFNSA-N

