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},
stereo {
tetrahedral {
center 83,
above 46,
top 84,
bottom 94,
below 215,
parity any,
type tetrahedral
},
tetrahedral {
center 87,
above 48,
top 88,
bottom 90,
below 222,
parity any,
type tetrahedral
},
tetrahedral {
center 89,
above 47,
top 91,
bottom 99,
below 223,
parity any,
type tetrahedral
},
tetrahedral {
center 90,
above 87,
top 97,
bottom 100,
below 224,
parity any,
type tetrahedral
},
tetrahedral {
center 95,
above 50,
top 96,
bottom 98,
below 231,
parity any,
type tetrahedral
},
tetrahedral {
center 98,
above 95,
top 102,
bottom 106,
below 234,
parity any,
type tetrahedral
},
tetrahedral {
center 101,
above 49,
top 109,
bottom 110,
below 240,
parity any,
type tetrahedral
},
tetrahedral {
center 105,
above 52,
top 103,
bottom 108,
below 247,
parity any,
type tetrahedral
},
tetrahedral {
center 107,
above 51,
top 116,
bottom 117,
below 252,
parity any,
type tetrahedral
},
tetrahedral {
center 113,
above 53,
top 115,
bottom 125,
below 261,
parity any,
type tetrahedral
},
tetrahedral {
center 115,
above 113,
top 122,
bottom 126,
below 263,
parity any,
type tetrahedral
},
tetrahedral {
center 119,
above 57,
top 118,
bottom 123,
below 266,
parity any,
type tetrahedral
},
tetrahedral {
center 132,
above 58,
top 139,
bottom 144,
below 291,
parity any,
type tetrahedral
},
tetrahedral {
center 139,
above 17,
top 132,
bottom 148,
below 298,
parity any,
type tetrahedral
},
tetrahedral {
center 141,
above 59,
top 135,
bottom 147,
below 300,
parity any,
type tetrahedral
},
tetrahedral {
center 142,
above 60,
top 136,
bottom 149,
below 301,
parity any,
type tetrahedral
},
tetrahedral {
center 143,
above 62,
top 138,
bottom 150,
below 302,
parity any,
type tetrahedral
},
tetrahedral {
center 151,
above 67,
top 146,
bottom 166,
below 315,
parity any,
type tetrahedral
},
tetrahedral {
center 152,
above 61,
top 159,
bottom 163,
below 316,
parity any,
type tetrahedral
},
tetrahedral {
center 153,
above 63,
top 169,
bottom 170,
below 321,
parity any,
type tetrahedral
},
tetrahedral {
center 154,
above 66,
top 155,
bottom 164,
below 320,
parity any,
type tetrahedral
},
tetrahedral {
center 157,
above 65,
top 156,
bottom 172,
below 322,
parity any,
type tetrahedral
},
tetrahedral {
center 158,
above 64,
top 167,
bottom 168,
below 323,
parity any,
type tetrahedral
},
tetrahedral {
center 161,
above 68,
top 160,
bottom 165,
below 327,
parity any,
type tetrahedral
},
tetrahedral {
center 174,
above 70,
top 181,
bottom 189,
below 346,
parity any,
type tetrahedral
},
tetrahedral {
center 177,
above 69,
top 187,
bottom 190,
below 354,
parity any,
type tetrahedral
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tetrahedral {
center 182,
above 74,
top 180,
bottom 188,
below 358,
parity any,
type tetrahedral
},
tetrahedral {
center 184,
above 73,
top 183,
bottom 196,
below 361,
parity any,
type tetrahedral
},
tetrahedral {
center 197,
above 75,
top 199,
bottom 208,
below 383,
parity any,
type tetrahedral
},
tetrahedral {
center 198,
above 77,
top 207,
bottom 209,
below 386,
parity any,
type tetrahedral
},
tetrahedral {
center 205,
above 78,
top 204,
bottom 212,
below 392,
parity any,
type tetrahedral
}
},
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charge 0,
props {
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urn {
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value binary '00000371F07FFE00700000000000000000000000000162C580003060
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},
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},
value sval "3-[43,49-bis(4-aminobutyl)-28-(2-amino-2-oxo-ethyl)-31-(2-
guanidinoethyl)-73-(1-hydroxyethyl)-4,46,55,70-tetrakis(hydroxymethyl)-34-[(4-
hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-40,67,94-triisopropyl-64-methyl
-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87
,90,93,96-triacontaoxo-22,76,88-trisec-butyl-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]pr
opanoic acid"
},
{
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value sval "3-[43,49-bis(4-aminobutyl)-28-(2-amino-2-oxoethyl)-22,76,8
8-tri(butan-2-yl)-31-(2-carbamimidamidoethyl)-73-(1-hydroxyethyl)-4,46,55,70-t
etrakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-6
4-methyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,
78,81,87,90,93,96-triacontaoxo-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hex
athia-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]octahe
ctan-7-yl]propanoic acid"
},
{
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value sval "3-[43,49-bis(4-aminobutyl)-28-(2-amino-2-oxoethyl)-22,76,8
8-tri(butan-2-yl)-31-(2-carbamimidamidoethyl)-73-(1-hydroxyethyl)-4,46,55,70-t
etrakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylme
thyl)-64-methyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69
,72,75,78,81,87,90,93,96-triacontaoxo-40,67,94-tri(propan-2-yl)-2a,3
a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,4
4,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4
.413,58.437,79.016,20.082,86]octah
ectan-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
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value sval "3-[43,49-bis(4-aminobutyl)-28-(2-amino-2-oxoethyl)-22,76,8
8-tri(butan-2-yl)-31-(2-carbamimidamidoethyl)-73-(1-hydroxyethyl)-4,46,55,70-t
etrakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-6
4-methyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,
78,81,87,90,93,96-triacontaoxo-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hex
athia-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]octahe
ctan-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
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value sval "3-[43,49-bis(4-azanylbutyl)-28-(2-azanyl-2-oxidanylidene-e
thyl)-22,76,88-tri(butan-2-yl)-31-(2-carbamimidamidoethyl)-73-(1-hydroxyethyl)
-4,46,55,70-tetrakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-
3-ylmethyl)-64-methyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63
,66,69,72,75,78,81,87,90,93,96-triacontakis(oxidanylidene)-40,67,94-tri(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",
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},
value sval "3-[43,49-bis(4-aminobutyl)-28-(2-amino-2-keto-ethyl)-31-(2
-guanidinoethyl)-34-(4-hydroxybenzyl)-73-(1-hydroxyethyl)-91-(1H-indol-3-ylmet
hyl)-40,67,94-triisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,
60,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-64-methyl-4,46,55,70-tetrame
thylol-22,76,88-trisec-butyl-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,2
9,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahe
xacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-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/C132H205N37O39S6/c1-15-64(10)101-128(205)167-104(
68(14)174)129(206)155-84(54-173)117(194)163-98(61(4)5)125(202)143-67(13)105(18
2)140-48-95(178)145-86-56-210-209-55-85-107(184)142-49-94(177)144-76(36-37-97(
180)181)109(186)153-82(52-171)115(192)157-89-59-213-211-57-87(156-116(193)83(5
3-172)154-118(86)195)119(196)147-74(28-20-22-39-133)108(185)152-81(51-170)114(
191)146-75(29-21-23-40-134)111(188)162-100(63(8)9)127(204)160-88(58-212-214-60
-90(122(199)165-101)159-124(201)92-31-25-43-169(92)131(208)103(66(12)17-3)166-
113(190)79(151-126(203)99(62(6)7)164-121(89)198)45-70-47-139-73-27-19-18-26-72
(70)73)120(197)149-78(44-69-32-34-71(175)35-33-69)112(189)148-77(38-41-138-132
(136)137)110(187)150-80(46-93(135)176)106(183)141-50-96(179)161-102(65(11)16-2
)130(207)168-42-24-30-91(168)123(200)158-85/h18-19,26-27,32-35,47,61-68,74-92,
98-104,139,170-175H,15-17,20-25,28-31,36-46,48-60,133-134H2,1-14H3,(H2,135,176
)(H,140,182)(H,141,183)(H,142,184)(H,143,202)(H,144,177)(H,145,178)(H,146,191)
(H,147,196)(H,148,189)(H,149,197)(H,150,187)(H,151,203)(H,152,185)(H,153,186)(
H,154,195)(H,155,206)(H,156,193)(H,157,192)(H,158,200)(H,159,201)(H,160,204)(H
,161,179)(H,162,188)(H,163,194)(H,164,198)(H,165,199)(H,166,190)(H,167,205)(H,
180,181)(H4,136,137,138)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SYHQKPWQWWBAPO-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 { -72, 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 "3125.3553217"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C132H205N37O39S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3126.7"
},
{
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)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=CNC7=CC=CC
=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)
CC(=O)N)CCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC
(=O)O)C)C(C)C)CO)C(C)O"
},
{
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=CNC7=CC=CC
=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)
CC(=O)N)CCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC
(=O)O)C)C(C)C)CO)C(C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 134, 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 "3124.3519669"
}
},
count {
heavy-atom 214,
atom-chiral 31,
atom-chiral-def 0,
atom-chiral-undef 31,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}