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props {
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urn {
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value sval "2-[(1R,7S,8aS,10S,16S,19S,22S,24S,27R,30S,33S,36S,39S,42S,
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contaoxo-8a,10-di(propan-2-yl)-12a,13a,16a,17a,20a,21a-hexathia-1a,3,4a,7a,9,1
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release "2021.05.07"
},
value sval "2-[(1R,7S,8aS,10S,16
S,19S,22S,24S,27R,30S,33S,36S
,39S,42S,45R,51S,57S,60R,63S<
/I>,66R,69S,75S,81S,84R,90S,96S
I>,99S)-75-(2-amino-2-oxoethyl)-22-(3-amino-3-oxopropyl)-63-[(2S
)-butan-2-yl]-24,30,33,69-tetrakis(3-carbamimidamidopropyl)-42,99-bis(carboxym
ethyl)-39,90,96-tris(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-57-methyl-19-
(2-methylpropyl)-a,2,3a,6a,8,9a,11,17,20,23,25,28,
31,34,37,40,43,46,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacon
taoxo-8a,10-di(propan-2-yl)-12a,13a,16a,17a
,20a,21a-hexathia-1a,3,4a,7a,9,10a,1
2,18,21,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,9
8-tritriacontazaheptacyclo[58.50.4.427,66.445,84.03
,7.012,16.047,51]docosahectan-36-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(1R,7S,8aS,10S,16S,19S,22S,24S,27R,30S,33S,36S,39S,42S,
45R,51S,57S,60R,63S,66R,69S,75S,81S,84R,90S,96S,99S)-75-(2-amino-2-oxoethyl)-2
2-(3-amino-3-oxopropyl)-63-[(2S)-butan-2-yl]-24,30,33,69-tetrakis(3-carbamimid
amidopropyl)-42,99-bis(carboxymethyl)-39,90,96-tris(hydroxymethyl)-81-[(4-hydr
oxyphenyl)methyl]-57-methyl-19-(2-methylpropyl)-a,2,3a,6a,8,9a,11,17,20,23,25,
28,31,34,37,40,43,46,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratria
contaoxo-8a,10-di(propan-2-yl)-12a,13a,16a,17a,20a,21a-hexathia-1a,3,4a,7a,9,1
0a,12,18,21,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,83,86,89,92,
95,98-tritriacontazaheptacyclo[58.50.4.427,66.445,84.03,7.012,16.047,51]docosa
hectan-36-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(1R,7S,8aS,10S,16S,19S,22S,24S,27R,30S,33S,36S,39S,42S,
45R,51S,57S,60R,63S,66R,69S,75S,81S,84R,90S,96S,99S)-75-(2-azanyl-2-oxidanylid
ene-ethyl)-22-(3-azanyl-3-oxidanylidene-propyl)-63-[(2S)-butan-2-yl]-24,30,33,
69-tetrakis(3-carbamimidamidopropyl)-39,90,96-tris(hydroxymethyl)-42,99-bis(2-
hydroxy-2-oxoethyl)-81-[(4-hydroxyphenyl)methyl]-57-methyl-19-(2-methylpropyl)
-a,2,3a,6a,8,9a,11,17,20,23,25,28,31,34,37,40,43,46,52,55,58,61,64,67,70,73,76
,79,82,85,88,91,94,97-tetratriacontakis(oxidanylidene)-8a,10-di(propan-2-yl)-1
2a,13a,16a,17a,20a,21a-hexathia-1a,3,4a,7a,9,10a,12,18,21,26,29,32,35,38,41,44
,47,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazaheptacyclo[5
8.50.4.427,66.445,84.03,7.012,16.047,51]docosahectan-36-yl]ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(1R,7S,8aS,10S,16S,19S,22S,24S,27R,30S,33S,36S,39S,42S,
45R,51S,57S,60R,63S,66R,69S,75S,81S,84R,90S,96S,99S)-75-(2-amino-2-keto-ethyl)
-22-(3-amino-3-keto-propyl)-42,99-bis(carboxymethyl)-24,30,33,69-tetrakis(3-gu
anidinopropyl)-81-(4-hydroxybenzyl)-19-isobutyl-8a,10-diisopropyl-a,2,3a,6a,8,
9a,11,17,20,23,25,28,31,34,37,40,43,46,52,55,58,61,64,67,70,73,76,79,82,85,88,
91,94,97-tetratriacontaketo-57-methyl-39,90,96-trimethylol-63-[(1S)-1-methylpr
opyl]-12a,13a,16a,17a,20a,21a-hexathia-1a,3,4a,7a,9,10a,12,18,21,26,29,32,35,3
8,41,44,47,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahepta
cyclo[58.50.4.427,66.445,84.03,7.012,16.047,51]docosahectan-36-yl]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C135H211N47O46S6/c1-10-63(8)104-128(225)174-83-56
-231-230-55-82-121(218)165-70(20-13-33-148-134(142)143)113(210)164-71(21-14-34
-149-135(144)145)114(211)167-76(42-100(198)199)117(214)170-80(53-185)120(217)1
68-77(43-101(200)201)118(215)175-85-58-233-229-54-81(173-116(213)73(39-65-25-2
7-66(186)28-26-65)158-94(191)48-153-109(206)74(40-91(137)188)159-95(192)47-152
-108(205)69(163-122(83)219)19-12-32-147-133(140)141)112(209)155-50-96(193)160-
78(51-183)111(208)154-49-97(194)161-79(52-184)119(216)166-75(41-99(196)197)110
(207)151-44-92(189)150-45-98(195)177-102(61(4)5)127(224)176-86(59-234-232-57-8
4(123(220)179-104)171-106(203)64(9)157-93(190)46-156-124(221)87-22-15-35-180(8
7)129(85)226)130(227)181-36-16-24-89(181)126(223)178-103(62(6)7)131(228)182-37
-17-23-88(182)125(222)169-72(38-60(2)3)115(212)162-68(29-30-90(136)187)105(202
)67(107(204)172-82)18-11-31-146-132(138)139/h25-28,60-64,67-89,102-104,183-186
H,10-24,29-59H2,1-9H3,(H2,136,187)(H2,137,188)(H,150,189)(H,151,207)(H,152,205
)(H,153,206)(H,154,208)(H,155,209)(H,156,221)(H,157,190)(H,158,191)(H,159,192)
(H,160,193)(H,161,194)(H,162,212)(H,163,219)(H,164,210)(H,165,218)(H,166,216)(
H,167,211)(H,168,217)(H,169,222)(H,170,214)(H,171,203)(H,172,204)(H,173,213)(H
,174,225)(H,175,215)(H,176,224)(H,177,195)(H,178,223)(H,179,220)(H,196,197)(H,
198,199)(H,200,201)(H4,138,139,146)(H4,140,141,147)(H4,142,143,148)(H4,144,145
,149)/t63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-
,83-,84-,85-,86-,87-,88-,89-,102-,103-,104-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NSSBJDSJGXOUJX-DLTPEEGPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -15, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3419.3974143"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C135H211N47O46S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3420.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O
)NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(
C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C
(=O)N7CCCC7C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)C)C(C
)C)CC(=O)O)CO)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(=N)N)CC(=O)
N)CC8=CC=C(C=C8)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[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]4CSSC[C@@H](C(=O)NCC(=O)N[C
@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC
[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C(
=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N
)N)CCC(=O)N)CC(C)C)C(C)C)C(C)C)CC(=O)O)CO)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](
NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC8=CC=C(C=C8)O)CC(=O)O)CO)CC(=O)
O)CCCNC(=N)N)CCCNC(=N)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 163, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3418.3940595"
}
},
count {
heavy-atom 234,
atom-chiral 28,
atom-chiral-def 28,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}