
 Gva6,Ava9,10

175177  0  0  0  0  0  0  0  0999 V2000
    9.8224    3.8191  -10.4034 C   0  0  0  0  0
    9.5501    3.9624   -8.9016 C   0  0  0  0  0
    8.0301    4.1024   -8.7103 C   0  0  0  0  0
   10.2954    5.1592   -8.2373 C   0  0  0  0  0
   10.0465    5.2784   -6.7012 C   0  0  0  0  0
   10.0154    6.3770   -6.1460 O   0  0  0  0  0
    9.8807    4.1045   -5.9794 N   0  0  0  0  0
    8.9000    4.1140   -4.8744 C   0  0  0  0  0
    8.3758    2.6830   -4.5961 C   0  0  0  0  0
    7.2068    2.4766   -4.2853 O   0  0  0  0  0
    9.3405    1.6923   -4.6053 N   0  0  0  0  0
    9.2541    0.4604   -3.7964 C   0  0  0  0  0
    9.9119    0.8239   -2.4405 C   0  0  0  0  0
    9.2551    1.0572   -1.4266 O   0  0  0  0  0
   11.2876    1.0328   -2.4721 N   0  0  0  0  0
   11.9278    1.6959   -1.3511 C   0  0  0  0  0
   13.3938    1.7072   -1.7348 C   0  0  0  0  0
   13.5665    0.3476   -2.4046 C   0  0  0  0  0
   12.2296    0.1208   -3.1292 C   0  0  0  0  0
   12.3985    0.3073   -4.6502 C   0  0  0  0  0
   11.9483    1.2648   -5.2760 O   0  0  0  0  0
   13.0399   -0.7467   -5.2612 N   0  0  0  0  0
   13.3624   -0.7713   -6.6955 C   0  0  0  0  0
   14.6696   -1.5308   -6.9798 C   0  0  0  0  0
   16.0599   -1.1172   -5.8547 S   0  0  0  0  0
   16.2492    0.9179   -6.0557 S   0  0  0  0  0
   17.4567    1.0846   -7.4217 C   0  0  0  0  0
   16.9874    1.9946   -8.5667 C   0  0  0  0  0
   15.8954    1.2969   -9.4052 C   0  0  0  0  0
   14.7200    1.6599   -9.3999 O   0  0  0  0  0
   16.3370    0.2101  -10.1358 N   0  0  0  0  0
   15.5761   -0.2412  -11.3051 C   0  0  0  0  0
   16.3420    0.3656  -12.4985 C   0  0  0  0  0
   17.5577    0.5483  -12.4549 O   0  0  0  0  0
   15.5672    0.6692  -13.5962 N   0  0  0  0  0
   16.0971    1.5002  -14.6600 C   0  0  0  0  0
   16.1120    2.9771  -14.2595 C   0  0  0  0  0
   14.6982    3.5310  -14.0416 C   0  0  0  0  0
   14.7158    4.9713  -13.5447 C   0  0  0  0  0
   14.8371    5.0551  -12.0309 C   0  0  0  0  0
   15.8912    4.8420  -11.4430 O   0  0  0  0  0
   13.6649    5.4026  -11.4016 N   0  0  0  0  0
   13.6326    5.9489  -10.0313 C   0  0  0  0  0
   12.1307    5.9681   -9.6791 C   0  0  0  0  0
   11.3286    6.5197  -10.4388 O   0  0  0  0  0
   11.7209    5.2368   -8.5796 N   0  0  0  0  0
   14.1799    7.3829  -10.0882 C   0  0  0  0  0
   14.3429    8.0617   -8.7316 C   0  0  0  0  0
   14.7404    9.5249   -8.9382 C   0  0  0  0  0
   15.1298   10.1357   -7.6759 N   0  0  0  0  0
   16.3542   10.1006   -7.3069 C   0  0  0  0  0
   17.4347    9.5338   -7.8844 N   0  0  0  0  0
   16.7135   10.6839   -6.1453 N   0  0  0  0  0
   15.5365   -1.7682  -11.3767 C   0  0  0  0  0
   14.6551   -2.2677  -12.5207 C   0  0  0  0  0
   14.4914   -4.0778  -12.4473 S   0  0  0  0  0
   13.4204   -4.3095  -13.8875 C   0  0  0  0  0
   16.4716    3.2938   -8.1393 N   0  0  0  0  0
   17.1267    4.4280   -7.7814 C   0  0  0  0  0
   16.4689    5.4209   -7.4717 O   0  0  0  0  0
   18.6379    4.4451   -7.7722 C   0  0  0  0  0
   19.2265    4.7647   -9.1435 C   0  0  0  0  0
   20.7320    4.4938   -9.1521 C   0  0  0  0  0
   21.3796    4.8603  -10.4852 C   0  0  0  0  0
   22.8105    4.5779  -10.4189 N   0  0  0  0  0
   23.2628    3.4348  -10.7571 C   0  0  0  0  0
   22.6222    2.3320  -11.2046 N   0  0  0  0  0
   24.5875    3.1865  -10.6635 N   0  0  0  0  0
   12.2229   -1.4303   -7.4988 C   0  0  0  0  0
   12.4044   -2.1122   -8.5077 O   0  0  0  0  0
   10.9502   -1.1119   -7.1160 N   0  0  0  0  0
    7.8590   -0.1531   -3.6313 C   0  0  0  0  0
    7.9499   -1.6157   -3.1826 C   0  0  0  0  0
    6.5741   -2.1828   -2.8434 C   0  0  0  0  0
    6.6586   -3.6308   -2.6695 N   0  0  0  0  0
    7.0395   -4.1243   -1.5568 C   0  0  0  0  0
    7.4452   -3.5188   -0.4194 N   0  0  0  0  0
    7.0982   -5.4656   -1.4092 N   0  0  0  0  0
    9.4386    4.7238   -3.5643 C   0  0  0  0  0
    8.3089    5.1593   -2.6500 C   0  0  0  0  0
    7.8154    4.3017   -1.6568 C   0  0  0  0  0
    6.7109    4.6673   -0.8851 C   0  0  0  0  0
    6.0992    5.8944   -1.0977 C   0  0  0  0  0
    6.5811    6.7699   -2.0655 C   0  0  0  0  0
    7.6846    6.4009   -2.8414 C   0  0  0  0  0
    5.0107    6.2040   -0.3358 O   0  0  0  0  0
    9.5244    4.7183  -10.9517 H   0  0  0  0  0
    9.2541    2.9784  -10.8172 H   0  0  0  0  0
   10.8789    3.6164  -10.6014 H   0  0  0  0  0
    9.8753    3.0220   -8.4429 H   0  0  0  0  0
    7.4996    3.2641   -9.1737 H   0  0  0  0  0
    7.6612    5.0275   -9.1678 H   0  0  0  0  0
    7.7462    4.1179   -7.6555 H   0  0  0  0  0
    9.8264    6.0690   -8.6400 H   0  0  0  0  0
    9.9617    3.2300   -6.4790 H   0  0  0  0  0
    8.0416    4.6932   -5.2409 H   0  0  0  0  0
   10.2993    2.0141   -4.7498 H   0  0  0  0  0
    9.8782   -0.2740   -4.3115 H   0  0  0  0  0
   11.7566    1.1027   -0.4451 H   0  0  0  0  0
   11.5084    2.6959   -1.2068 H   0  0  0  0  0
   13.5902    2.5068   -2.4595 H   0  0  0  0  0
   14.0556    1.8482   -0.8761 H   0  0  0  0  0
   14.4433    0.3281   -3.0582 H   0  0  0  0  0
   13.7029   -0.4215   -1.6348 H   0  0  0  0  0
   11.8767   -0.9048   -2.9593 H   0  0  0  0  0
   13.3186   -1.5516   -4.7124 H   0  0  0  0  0
   13.4370    0.2609   -7.0566 H   0  0  0  0  0
   14.9915   -1.3800   -8.0147 H   0  0  0  0  0
   14.5059   -2.6087   -6.8595 H   0  0  0  0  0
   18.3635    1.4925   -6.9675 H   0  0  0  0  0
   17.7236    0.0960   -7.8094 H   0  0  0  0  0
   17.8349    2.1802   -9.2354 H   0  0  0  0  0
   17.3427    0.1353  -10.2706 H   0  0  0  0  0
   14.5628    0.1737  -11.2732 H   0  0  0  0  0
   14.5602    0.6393  -13.4963 H   0  0  0  0  0
   15.4742    1.3410  -15.5462 H   0  0  0  0  0
   17.1155    1.1708  -14.8941 H   0  0  0  0  0
   16.7106    3.1088  -13.3510 H   0  0  0  0  0
   16.6055    3.5522  -15.0526 H   0  0  0  0  0
   14.1647    3.4933  -14.9995 H   0  0  0  0  0
   14.1386    2.9055  -13.3373 H   0  0  0  0  0
   15.5345    5.5477  -13.9902 H   0  0  0  0  0
   13.7886    5.4651  -13.8595 H   0  0  0  0  0
   12.8625    5.6581  -11.9692 H   0  0  0  0  0
   14.2117    5.3023   -9.3669 H   0  0  0  0  0
   12.4116    4.8833   -7.9269 H   0  0  0  0  0
   13.5263    7.9989  -10.7214 H   0  0  0  0  0
   15.1590    7.3817  -10.5857 H   0  0  0  0  0
   15.1086    7.5377   -8.1512 H   0  0  0  0  0
   13.4135    8.0133   -8.1536 H   0  0  0  0  0
   15.5190    9.6259   -9.7034 H   0  0  0  0  0
   13.8774   10.0777   -9.3312 H   0  0  0  0  0
   18.2657   10.1070   -7.8051 H   0  0  0  0  0
   17.3012    9.1952   -8.8265 H   0  0  0  0  0
   15.8765   10.9527   -5.6352 H   0  0  0  0  0
   17.2864   10.0668   -5.5820 H   0  0  0  0  0
   16.5544   -2.1643  -11.4892 H   0  0  0  0  0
   15.1516   -2.1476  -10.4209 H   0  0  0  0  0
   13.6581   -1.8198  -12.4556 H   0  0  0  0  0
   15.0954   -2.0079  -13.4876 H   0  0  0  0  0
   13.1553   -5.3663  -13.9744 H   0  0  0  0  0
   12.5008   -3.7282  -13.7789 H   0  0  0  0  0
   13.9418   -4.0050  -14.7987 H   0  0  0  0  0
   15.4611    3.3943   -8.1572 H   0  0  0  0  0
   18.9623    5.1954   -7.0406 H   0  0  0  0  0
   19.0127    3.4886   -7.4019 H   0  0  0  0  0
   19.0309    5.8167   -9.3855 H   0  0  0  0  0
   18.7406    4.1716   -9.9263 H   0  0  0  0  0
   21.2153    5.0602   -8.3458 H   0  0  0  0  0
   20.9100    3.4325   -8.9367 H   0  0  0  0  0
   20.8862    4.3548  -11.3219 H   0  0  0  0  0
   21.2544    5.9343  -10.6685 H   0  0  0  0  0
   23.1652    1.8380  -11.9061 H   0  0  0  0  0
   21.6819    2.4968  -11.5366 H   0  0  0  0  0
   24.7832    2.3093  -10.2023 H   0  0  0  0  0
   25.0427    3.9539  -10.1791 H   0  0  0  0  0
   10.7870   -0.2707   -6.5737 H   0  0  0  0  0
   10.1985   -1.4362   -7.7120 H   0  0  0  0  0
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    7.2666    0.4100   -2.9005 H   0  0  0  0  0
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    7.1181   -4.0016    0.4095 H   0  0  0  0  0
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   10.0836    4.0101   -3.0367 H   0  0  0  0  0
    8.2608    3.3244   -1.4937 H   0  0  0  0  0
    6.3204    3.9836   -0.1368 H   0  0  0  0  0
    6.1094    7.7313   -2.2392 H   0  0  0  0  0
    8.0459    7.0806   -3.6115 H   0  0  0  0  0
    4.6552    7.0529   -0.6437 H   0  0  0  0  0
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 86175  1  0  0  0
M  END

>  <Chemical Name>
Gva6,Ava9,10

>  <PubChem CID>
57340376

>  <Formula>
C53H89N19O11S3

>  <Molecular Weight>
1264.597000

>  <IUPAC Name>
24-[5-(diaminomethylideneamino)pentanoylamino]-3,12-bis[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-21-(2-methylsulfanylethyl)-2,5,8,11,14,20,23,31-octaoxo-9-propan-2-yl-26,27-dithia-1,4,7,10,13,19,22,30-octazabicyclo[30.3.0]pentatriacontane-29-carboxamide

>  <XlogP>
-3.4

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(CSSCC(C(=O)NC(C(=O)NCCCCC(=O)NC(C(=O)N1)CCCN=C(N)N)CCSC)NC(=O)CCCCN=C(N)N)C(=O)N)CCCN=C(N)N)CC3=CC=C(C=C3)O

>  <Isomeric SMILES>
CC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(CSSCC(C(=O)NC(C(=O)NCCCCC(=O)NC(C(=O)N1)CCCN=C(N)N)CCSC)NC(=O)CCCCN=C(N)N)C(=O)N)CCCN=C(N)N)CC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C53H89N19O11S3/c1-30(2)42-49(82)69-36(27-31-16-18-32(73)19-17-31)46(79)68-35(12-9-24-64-53(59)60)50(83)72-25-10-13-39(72)48(81)70-37(43(54)76)28-85-86-29-38(66-41(75)15-5-7-22-62-51(55)56)47(80)67-34(20-26-84-3)44(77)61-21-6-4-14-40(74)65-33(45(78)71-42)11-8-23-63-52(57)58/h16-19,30,33-39,42,73H,4-15,20-29H2,1-3H3,(H2,54,76)(H,61,77)(H,65,74)(H,66,75)(H,67,80)(H,68,79)(H,69,82)(H,70,81)(H,71,78)(H4,55,56,62)(H4,57,58,63)(H4,59,60,64)

>  <InChI Key>
IQVRKZINMYFHQU-UHFFFAOYSA-N

