
 Ava14,15

171172  0  0  0  0  0  0  0  0999 V2000
    8.5894   -1.5616   -5.9909 C   0  0  0  0  0
    9.7722   -0.7589   -5.4379 C   0  0  0  0  0
   10.1531   -1.3050   -4.0601 C   0  0  0  0  0
   10.9506   -0.8020   -6.4376 C   0  0  0  0  0
   12.1569    0.1009   -6.0941 C   0  0  0  0  0
   11.7681    1.5695   -6.3630 C   0  0  0  0  0
   11.8135    2.0932   -7.4736 O   0  0  0  0  0
   11.2275    2.1937   -5.2627 N   0  0  0  0  0
   10.6254    3.5095   -5.3179 C   0  0  0  0  0
   10.1025    3.8212   -3.9143 C   0  0  0  0  0
    9.4267    3.0182   -3.2726 O   0  0  0  0  0
   10.5731    5.0055   -3.3704 N   0  0  0  0  0
   10.6304    5.0994   -1.9067 C   0  0  0  0  0
   11.8388    4.2098   -1.5345 C   0  0  0  0  0
   12.8304    4.1266   -2.2619 O   0  0  0  0  0
   11.6665    3.4239   -0.4139 N   0  0  0  0  0
   12.2794    2.0934   -0.4001 C   0  0  0  0  0
   13.7771    2.1719   -0.0121 C   0  0  0  0  0
   14.1918    2.0684    1.1401 O   0  0  0  0  0
   14.6243    2.3251   -1.0944 N   0  0  0  0  0
   15.6818    1.3262   -1.2654 C   0  0  0  0  0
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   13.8934    0.1770   -2.4816 O   0  0  0  0  0
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   11.8440   -5.8397   -8.2241 N   0  0  0  0  0
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M  END

>  <Chemical Name>
Ava14,15

>  <PubChem CID>
57340382

>  <Formula>
C52H87N17O12S3

>  <Molecular Weight>
1238.555000

>  <IUPAC Name>
31-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCSC)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CC=C(C=C2)O)C(C)C)CCCN=C(N)N

>  <Isomeric SMILES>
CC(C)CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCSC)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CC=C(C=C2)O)C(C)C)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C52H87N17O12S3/c1-28(2)23-36-45(76)61-25-41(73)63-34(12-10-21-60-52(56)57)48(79)69-42(29(3)4)50(81)67-37(24-31-14-16-32(71)17-15-31)44(75)58-19-8-7-13-40(72)64-38(43(53)74)26-83-84-27-39(49(80)65-35(18-22-82-6)47(78)66-36)68-46(77)33(62-30(5)70)11-9-20-59-51(54)55/h14-17,28-29,33-39,42,71H,7-13,18-27H2,1-6H3,(H2,53,74)(H,58,75)(H,61,76)(H,62,70)(H,63,73)(H,64,72)(H,65,80)(H,66,78)(H,67,81)(H,68,77)(H,69,79)(H4,54,55,59)(H4,56,57,60)

>  <InChI Key>
FJONQKKUUYGRGR-UHFFFAOYSA-N

