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}
}
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}
},
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props {
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urn {
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value binary '00000371F07FFE007000000000000000000000000001600000003060
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release "2021.05.07"
},
value sval "3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5
8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-13,37-bis(2-amino-2-oxo-ethyl)-52,
73-dibenzyl-55-(carboxymethyl)-34,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-4,67-
bis(hydroxymethyl)-28,88-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)
-22,76-diisobutyl-94-methyl-49-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23,26,2
9,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritria
contaoxo-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45
,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazatetracycl
o[56.41.4.47,70.425,85]hendecahectan-64-yl]propanoic acid"
},
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urn {
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software "Lexichem TK",
source "OpenEye Scientific Software",
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},
value sval "3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5
8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-13,37-bis(2-amino-2-oxoethyl)-49-[
(2S)-butan-2-yl]-55-(carboxymethyl)-34,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-
4,67-bis(hydroxymethyl)-28,88-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylme
thyl)-94-methyl-22,76-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,
41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-52
,73-bis(phenylmethyl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,3
3,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacon
tazatetracyclo[56.41.4.47,70.425,85]hendecahectan-64-yl]propanoic acid"
},
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},
value sval "3-[(1R,4S,7R,13S,16S,22
S,25R,28S,34S,37S,46S,49S,52<
I>S,55S,58R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-13,37-bis(2-ami
no-2-oxoethyl)-52,73-dibenzyl-49-[(2S)-butan-2-yl]-55-(carboxymethyl)-3
4,46,82,91-tetrakis[(1R)-1-hydroxyethyl]-4,67-bis(hydroxymethyl)-28,88-
bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-94-methyl-22,76-b
is(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62
,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-1a,2a,5a
,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,
39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazat
etracyclo[56.41.4.47,70.425,85]hendecahectan-64-yl]propa
noic 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 "3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5
8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-13,37-bis(2-amino-2-oxoethyl)-52,7
3-dibenzyl-49-[(2S)-butan-2-yl]-55-(carboxymethyl)-34,46,82,91-tetrakis[(1R)-1
-hydroxyethyl]-4,67-bis(hydroxymethyl)-28,88-bis[(4-hydroxyphenyl)methyl]-16-(
1H-indol-3-ylmethyl)-94-methyl-22,76-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,
26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tri
triacontaoxo-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,4
2,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazatetra
cyclo[56.41.4.47,70.425,85]hendecahectan-64-yl]propanoic 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 "3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5
8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-13,37-bis(2-azanyl-2-oxidanylidene
-ethyl)-49-[(2S)-butan-2-yl]-4,67-bis(hydroxymethyl)-55-(2-hydroxy-2-oxoethyl)
-28,88-bis[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-94-methyl-22,76-b
is(2-methylpropyl)-34,46,82,91-tetrakis[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,2
0,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,9
8-tritriacontakis(oxidanylidene)-52,73-bis(phenylmethyl)-1a,2a,5a,6a,9a,10a-he
xathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75
,78,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,70.425,85]hendeca
hectan-64-yl]propanoic 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 "3-[(1R,4S,7R,13S,16S,22S,25R,28S,34S,37S,46S,49S,52S,55S,5
8R,64S,67S,70R,73S,76S,82S,85R,88S,91S,94S)-13,37-bis(2-amino-2-keto-ethyl)-52
,73-dibenzyl-55-(carboxymethyl)-28,88-bis(4-hydroxybenzyl)-34,46,82,91-tetraki
s[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-22,76-diisobutyl-2,5,8,11,14,1
7,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,9
5,98-tritriacontaketo-94-methyl-4,67-dimethylol-49-[(1S)-1-methylpropyl]-1a,2a
,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,6
0,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazatetracyclo[56.41.4.47,7
0.425,85]hendecahectan-64-yl]propionic 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/C141H194N36O47S6/c1-12-66(6)112-137(220)164-86(40
-73-23-17-14-18-24-73)127(210)163-91(46-111(198)199)129(212)168-94-58-225-227-
60-96-133(216)167-93(57-179)131(214)169-95-59-226-228-62-98(171-132(215)92(56-
178)166-124(207)81(35-36-110(196)197)154-103(189)51-151-122(94)205)135(218)160
-85(39-72-21-15-13-16-22-72)126(209)158-82(37-64(2)3)118(201)149-54-108(194)17
5-114(69(9)181)140(223)172-99(136(219)161-87(42-75-29-33-78(185)34-30-75)130(2
13)177-116(71(11)183)138(221)153-67(7)117(200)146-50-106(192)157-96)63-230-229
-61-97(170-125(208)83(38-65(4)5)155-104(190)52-148-120(203)88(43-76-47-144-80-
26-20-19-25-79(76)80)162-128(211)90(45-101(143)187)156-105(191)53-152-123(95)2
06)134(217)159-84(41-74-27-31-77(184)32-28-74)119(202)150-55-109(195)174-113(6
8(8)180)139(222)165-89(44-100(142)186)121(204)147-48-102(188)145-49-107(193)17
3-115(70(10)182)141(224)176-112/h13-34,47,64-71,81-99,112-116,144,178-185H,12,
35-46,48-63H2,1-11H3,(H2,142,186)(H2,143,187)(H,145,188)(H,146,200)(H,147,204)
(H,148,203)(H,149,201)(H,150,202)(H,151,205)(H,152,206)(H,153,221)(H,154,189)(
H,155,190)(H,156,191)(H,157,192)(H,158,209)(H,159,217)(H,160,218)(H,161,219)(H
,162,211)(H,163,210)(H,164,220)(H,165,222)(H,166,207)(H,167,216)(H,168,212)(H,
169,214)(H,170,208)(H,171,215)(H,172,223)(H,173,193)(H,174,195)(H,175,194)(H,1
76,224)(H,177,213)(H,196,197)(H,198,199)/t66-,67-,68+,69+,70+,71+,81-,82-,83-,
84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,112-,113-,114-
,115-,116-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OIRWBFAFBZPLGW-ADEHTVSPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -68, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3336.2254893"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C141H194N36O47S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3337.7"
},
{
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)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSC
C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(
C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C(NC(=
O)CNC(=O)C(NC(=O)C(NC(=O)CNC4=O)CC(=O)N)CC6=CNC7=CC=CC=C76)CC(C)C)C(=O)NC(C(=O
)NC(C(=O)NC(C(=O)NCC(=O)N3)C)C(C)O)CC8=CC=C(C=C8)O)C(C)O)CC(C)C)CC9=CC=CC=C9)N
C(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)CO)CC(=O)O)CC1=CC=CC=C1"
},
{
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](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C
@H]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C
@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NC
C(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O
)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CC(=O)N)CC6=CNC7=CC=CC=C
76)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)C)[C@@H](C)O)CC8=
CC=C(C=C8)O)[C@@H](C)O)CC(C)C)CC9=CC=CC=C9)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC
2=O)CCC(=O)O)CO)CO)CC(=O)O)CC1=CC=CC=C1"
},
{
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 { 145, 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 "3335.2221345"
}
},
count {
heavy-atom 230,
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
}
}
}