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},
stereo {
tetrahedral {
center 85,
above 47,
top 87,
bottom 99,
below 225,
parity any,
type tetrahedral
},
tetrahedral {
center 86,
above 48,
top 90,
bottom 100,
below 226,
parity any,
type tetrahedral
},
tetrahedral {
center 93,
above 49,
top 95,
bottom 97,
below 239,
parity any,
type tetrahedral
},
tetrahedral {
center 94,
above 50,
top 96,
bottom 98,
below 240,
parity any,
type tetrahedral
},
tetrahedral {
center 97,
above 93,
top 101,
bottom 103,
below 241,
parity any,
type tetrahedral
},
tetrahedral {
center 98,
above 94,
top 102,
bottom 104,
below 242,
parity any,
type tetrahedral
},
tetrahedral {
center 105,
above 51,
top 114,
bottom 115,
below 257,
parity any,
type tetrahedral
},
tetrahedral {
center 108,
above 52,
top 116,
bottom 118,
below 258,
parity any,
type tetrahedral
},
tetrahedral {
center 109,
above 53,
top 106,
bottom 113,
below 259,
parity any,
type tetrahedral
},
tetrahedral {
center 112,
above 54,
top 107,
bottom 117,
below 266,
parity any,
type tetrahedral
},
tetrahedral {
center 119,
above 55,
top 122,
bottom 128,
below 276,
parity any,
type tetrahedral
},
tetrahedral {
center 122,
above 119,
top 126,
bottom 130,
below 284,
parity any,
type tetrahedral
},
tetrahedral {
center 125,
above 57,
top 124,
bottom 129,
below 285,
parity any,
type tetrahedral
},
tetrahedral {
center 138,
above 58,
top 148,
bottom 149,
below 310,
parity any,
type tetrahedral
},
tetrahedral {
center 146,
above 61,
top 142,
bottom 154,
below 319,
parity any,
type tetrahedral
},
tetrahedral {
center 147,
above 62,
top 141,
bottom 155,
below 320,
parity any,
type tetrahedral
},
tetrahedral {
center 150,
above 64,
top 145,
bottom 160,
below 324,
parity any,
type tetrahedral
},
tetrahedral {
center 151,
above 60,
top 156,
bottom 158,
below 325,
parity any,
type tetrahedral
},
tetrahedral {
center 153,
above 67,
top 152,
bottom 162,
below 326,
parity any,
type tetrahedral
},
tetrahedral {
center 157,
above 63,
top 166,
bottom 170,
below 334,
parity any,
type tetrahedral
},
tetrahedral {
center 159,
above 66,
top 161,
bottom 172,
below 335,
parity any,
type tetrahedral
},
tetrahedral {
center 164,
above 69,
top 163,
bottom 168,
below 339,
parity any,
type tetrahedral
},
tetrahedral {
center 165,
above 65,
top 173,
bottom 175,
below 343,
parity any,
type tetrahedral
},
tetrahedral {
center 166,
above 27,
top 157,
bottom 180,
below 345,
parity any,
type tetrahedral
},
tetrahedral {
center 169,
above 70,
top 171,
bottom 178,
below 349,
parity any,
type tetrahedral
},
tetrahedral {
center 176,
above 68,
top 190,
bottom 194,
below 355,
parity any,
type tetrahedral
},
tetrahedral {
center 177,
above 71,
top 183,
bottom 195,
below 356,
parity any,
type tetrahedral
},
tetrahedral {
center 189,
above 72,
top 193,
bottom 203,
below 376,
parity any,
type tetrahedral
},
tetrahedral {
center 191,
above 76,
top 186,
bottom 198,
below 377,
parity any,
type tetrahedral
},
tetrahedral {
center 192,
above 73,
top 197,
bottom 199,
below 378,
parity any,
type tetrahedral
},
tetrahedral {
center 207,
above 78,
top 213,
bottom 216,
below 409,
parity any,
type tetrahedral
},
tetrahedral {
center 208,
above 79,
top 209,
bottom 219,
below 412,
parity any,
type tetrahedral
}
},
coords {
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type {
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aid2 {
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214,
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}
}
}
}
}
},
charge 0,
props {
{
urn {
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datatype uint,
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},
value ival 1
},
{
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{
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{
urn {
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},
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},
{
urn {
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},
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},
{
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value binary '00000371F07FFE00700000000000000000000000000162C000003060
00000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020
000988818E08888A763E82D93394700026F613989807BDDFA28E20000000000000004000000000
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},
{
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release "2021.05.07"
},
value sval "3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxo-ethyl)-
19-benzyl-79-(2-guanidinoethyl)-40-(1-hydroxyethyl)-10,37,55-tris(hydroxymethy
l)-76-[(4-hydroxyphenyl)methyl]-43,46-diisobutyl-16,70,88-triisopropyl-2,5,8,1
1,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,9
2,98-hentriacontaoxo-22,34,91-trisec-butyl-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,1
2,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,9
3,99-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan
-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
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},
value sval "3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxoethyl)-2
2,34,91-tri(butan-2-yl)-79-(2-carbamimidamidoethyl)-40-(1-hydroxyethyl)-10,37,
55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-43,46-bis(2-methylpropyl)-
2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,
86,89,92,98-hentriacontaoxo-19-(phenylmethyl)-16,70,88-tri(propan-2-yl)-1a,2a,
5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63
,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.431,7
3.024,28.093,97]hendecahectan-7-yl]propanoic acid"
},
{
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},
value sval "3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxoethyl)-1
9-benzyl-22,34,91-tri(butan-2-yl)-79-(2-carbamimidamidoethyl)-40-(1-hydroxyeth
yl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-43,46-bis(2-meth
ylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74
,77,80,83,86,89,92,98-hentriacontaoxo-16,70,88-tri(propan-2-yl)-1a,2
a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,3
0,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacon
tazahexacyclo[50.47.4.413,58.431,73.024,28.0<
SUP>93,97]hendecahectan-7-yl]propanoic 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-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxoethyl)-1
9-benzyl-22,34,91-tri(butan-2-yl)-79-(2-carbamimidamidoethyl)-40-(1-hydroxyeth
yl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-43,46-bis(2-meth
ylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74
,77,80,83,86,89,92,98-hentriacontaoxo-16,70,88-tri(propan-2-yl)-1a,2a,5a,6a,9a
,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,7
2,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28
.093,97]hendecahectan-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[61,67-bis(4-azanylbutyl)-64,82-bis(2-azanyl-2-oxidanyli
dene-ethyl)-22,34,91-tri(butan-2-yl)-79-(2-carbamimidamidoethyl)-40-(1-hydroxy
ethyl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-43,46-bis(2-m
ethylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71
,74,77,80,83,86,89,92,98-hentriacontakis(oxidanylidene)-19-(phenylmethyl)-16,7
0,88-tri(propan-2-yl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,3
6,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahe
xacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-keto-ethyl)
-19-benzyl-79-(2-guanidinoethyl)-76-(4-hydroxybenzyl)-40-(1-hydroxyethyl)-43,4
6-diisobutyl-16,70,88-triisopropyl-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,5
0,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacontaketo-10,37,55-trime
thylol-22,34,91-trisec-butyl-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,
30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriaco
ntazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propioni
c 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/C140H222N38O40S6/c1-18-71(14)108-136(215)164-90(5
9-181)125(204)176-111(74(17)182)137(216)160-83(49-67(6)7)119(198)156-82(48-66(
4)5)112(191)148-55-102(187)152-92-61-220-219-60-91-114(193)150-54-101(186)151-
80(40-41-104(189)190)116(195)162-88(57-179)123(202)166-95-64-223-221-62-93(165
-124(203)89(58-180)163-126(92)205)127(206)154-78(32-24-26-43-141)115(194)159-8
7(53-100(144)185)121(200)153-79(33-25-27-44-142)118(197)171-107(70(12)13)134(2
13)169-94(63-222-224-65-96(130(209)173-108)168-132(211)98-35-29-46-177(98)138(
217)109(72(15)19-2)174-122(201)85(50-75-30-22-21-23-31-75)161-133(212)106(69(1
0)11)172-129(95)208)128(207)157-84(51-76-36-38-77(183)39-37-76)120(199)155-81(
42-45-147-140(145)146)117(196)158-86(52-99(143)184)113(192)149-56-103(188)170-
105(68(8)9)135(214)175-110(73(16)20-3)139(218)178-47-28-34-97(178)131(210)167-
91/h21-23,30-31,36-39,66-74,78-98,105-111,179-183H,18-20,24-29,32-35,40-65,141
-142H2,1-17H3,(H2,143,184)(H2,144,185)(H,148,191)(H,149,192)(H,150,193)(H,151,
186)(H,152,187)(H,153,200)(H,154,206)(H,155,199)(H,156,198)(H,157,207)(H,158,1
96)(H,159,194)(H,160,216)(H,161,212)(H,162,195)(H,163,205)(H,164,215)(H,165,20
3)(H,166,202)(H,167,210)(H,168,211)(H,169,213)(H,170,188)(H,171,197)(H,172,208
)(H,173,209)(H,174,201)(H,175,214)(H,176,204)(H,189,190)(H4,145,146,147)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ORAJHTBQOMFOJP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -6, 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 "3268.4863359"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C140H222N38O40S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3269.9"
},
{
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)NC(C(=O)NC(C(=O)NCC(=O)NC2CSS
CC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N
C(CSSCC(C(=O)N1)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)NC(C(=O)N7CCCC7C(=O)N3)C(C)C
C)C(C)C)CC(=O)N)CCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC
2=O)CO)CO)CCC(=O)O)CC(C)C)CC(C)C)C(C)O)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
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)NC(C(=O)NC(C(=O)NCC(=O)NC2CSS
CC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N
C(CSSCC(C(=O)N1)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)NC(C(=O)N7CCCC7C(=O)N3)C(C)C
C)C(C)C)CC(=O)N)CCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC
2=O)CO)CO)CCC(=O)O)CC(C)C)CC(C)C)C(C)O)CO"
},
{
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 { 137, 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 "3267.4829811"
}
},
count {
heavy-atom 224,
atom-chiral 32,
atom-chiral-def 0,
atom-chiral-undef 32,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}