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value sval "3-[(1R,4S,7S,13R,16S,22
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,76,88-tris[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,55,73-tris(
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7,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontao
xo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathi
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6,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.0<
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3-carbamimidamidopropyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)meth
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99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,
74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]
octahectan-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5
2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-azanylbutyl)-2
8,46-bis(2-azanyl-2-oxidanylidene-ethyl)-64,76,88-tris[(2S)-butan-2-yl]-31-(3-
carbamimidamidopropyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl
]-67,70-dimethyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,6
9,72,75,78,81,87,90,93,96-triacontakis(oxidanylidene)-22,91-bis(phenylmethyl)-
40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35
,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo
[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5
2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28
,46-bis(2-amino-2-keto-ethyl)-22,91-dibenzyl-31-(3-guanidinopropyl)-34-(4-hydr
oxybenzyl)-40,94-diisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,5
7,60,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-67,70-dimethyl-4,55,73-tri
methylol-64,76,88-tris[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99-hexathia-2,5,8,1
1,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,9
5-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]pro
pionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C135H205N37O38S6/c1-13-68(8)105-129(205)145-56-10
1(181)150-90-61-212-211-60-89-111(187)144-54-99(179)148-80(42-43-102(182)183)1
14(190)158-87(58-174)120(196)162-93-64-215-213-62-91(161-121(197)88(59-175)159
-122(90)198)123(199)153-77(33-22-24-44-136)112(188)156-84(53-98(139)178)117(19
3)151-78(34-23-25-45-137)115(191)166-104(67(6)7)131(207)165-92(124(200)154-81(
50-75-38-40-76(176)41-39-75)116(192)152-79(35-26-46-142-135(140)141)113(189)15
5-83(52-97(138)177)110(186)143-55-100(180)149-85(51-74-31-20-17-21-32-74)133(2
09)171-47-27-36-95(171)127(203)163-89)63-214-216-65-94(126(202)169-106(69(9)14
-2)132(208)160-86(57-173)119(195)147-71(11)108(184)146-72(12)109(185)168-105)1
64-128(204)96-37-28-48-172(96)134(210)107(70(10)15-3)170-118(194)82(49-73-29-1
8-16-19-30-73)157-130(206)103(66(4)5)167-125(93)201/h16-21,29-32,38-41,66-72,7
7-96,103-107,173-176H,13-15,22-28,33-37,42-65,136-137H2,1-12H3,(H2,138,177)(H2
,139,178)(H,143,186)(H,144,187)(H,145,205)(H,146,184)(H,147,195)(H,148,179)(H,
149,180)(H,150,181)(H,151,193)(H,152,192)(H,153,199)(H,154,200)(H,155,189)(H,1
56,188)(H,157,206)(H,158,190)(H,159,198)(H,160,208)(H,161,197)(H,162,196)(H,16
3,203)(H,164,204)(H,165,207)(H,166,191)(H,167,201)(H,168,185)(H,169,202)(H,170
,194)(H,182,183)(H4,140,141,142)/t68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,
83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,10
7-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WGVRHEXYCJCYCS-CMYGWODQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -73, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3145.3604071"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C135H205N37O38S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3146.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C1C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)N
C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(
C(=O)NC(C(=O)N1)C)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)
CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3
)CC8=CC=CC=C8)CC(=O)N)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(
=O)C(NC2=O)CO)CO)CCC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N
[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C
(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[
C@H](C(=O)N1)C)C)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(
=O)[C@@H](NC4=O)C(C)C)CC6=CC=CC=C6)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[
C@H](C(=O)NCC(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)CC8=CC=CC=C8)CC(=O)N)CCCNC(=N)
N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 133, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3144.3570523"
}
},
count {
heavy-atom 216,
atom-chiral 30,
atom-chiral-def 30,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}