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},
tetrahedral {
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tetrahedral {
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below 240,
parity counterclockwise,
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tetrahedral {
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tetrahedral {
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parity counterclockwise,
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tetrahedral {
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parity counterclockwise,
type tetrahedral
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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},
tetrahedral {
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tetrahedral {
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below 321,
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tetrahedral {
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tetrahedral {
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tetrahedral {
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below 327,
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tetrahedral {
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below 335,
parity clockwise,
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tetrahedral {
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bottom 161,
below 336,
parity counterclockwise,
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tetrahedral {
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parity counterclockwise,
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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below 360,
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tetrahedral {
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bottom 202,
below 379,
parity clockwise,
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tetrahedral {
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bottom 187,
below 380,
parity counterclockwise,
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tetrahedral {
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bottom 200,
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type tetrahedral
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tetrahedral {
center 208,
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top 214,
bottom 217,
below 411,
parity clockwise,
type tetrahedral
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tetrahedral {
center 210,
above 79,
top 220,
bottom 209,
below 414,
parity counterclockwise,
type tetrahedral
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style {
annotation {
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aromatic,
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},
aid1 {
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105,
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123,
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133,
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206,
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aid2 {
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103,
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258,
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113,
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277,
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320,
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156,
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27,
177,
195,
183,
206,
207,
379,
198,
197,
215,
216,
214,
220,
218,
218
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
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},
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},
{
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release "2021.05.07"
},
value fval { 75, 10, 2 }
},
{
urn {
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datatype uint,
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 49
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 42
},
{
urn {
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},
value ival 41
},
{
urn {
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datatype fingerprint,
parameters "extended 2",
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source "Xemistry GmbH",
release "2021.05.07"
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value binary '00000371F07FFE00700000000000000000000000000162C000003060
00000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020
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},
{
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label "IUPAC Name",
name "Allowed",
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S,
52R,55S,58R,61S,64S,67S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-aminobuty
l)-64,82-bis(2-amino-2-oxo-ethyl)-19-benzyl-79-(3-guanidinopropyl)-40-[(1R)-1-
hydroxyethyl]-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-43,46-
diisobutyl-16,70,88-triisopropyl-22,34,91-tris[(1S)-1-methylpropyl]-2,5,8,11,1
4,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,9
8-hentriacontaoxo-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-hentriacontazahexacy
clo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propanoic acid"
},
{
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label "IUPAC Name",
name "CAS-like Style",
datatype string,
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S,
52R,55S,58R,61S,64S,67S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-aminobuty
l)-64,82-bis(2-amino-2-oxoethyl)-22,34,91-tris[(2S)-butan-2-yl]-79-(3-carbamim
idamidopropyl)-40-[(1R)-1-hydroxyethyl]-10,37,55-tris(hydroxymethyl)-76-[(4-hy
droxyphenyl)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-3,6,9,12,1
5,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,9
9-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-
yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(1R,7S,10S,13R,16S,1
9S,22S,28S,31R,34S,37S,40S,43
S,46S,52R,55S,58R,61S,64S,67<
I>S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxoethyl)-19-be
nzyl-22,34,91-tris[(2S)-butan-2-yl]-79-(3-carbamimidamidopropyl)-40-[(1
R)-1-hydroxyethyl]-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)me
thyl]-43,46-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,5
3,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacontaoxo-16,70,88-tri(propa
n-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[50.47.4.413,58.431,73.024,28.093,97]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-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S,
52R,55S,58R,61S,64S,67S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-aminobuty
l)-64,82-bis(2-amino-2-oxoethyl)-19-benzyl-22,34,91-tris[(2S)-butan-2-yl]-79-(
3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-10,37,55-tris(hydroxymethyl)
-76-[(4-hydroxyphenyl)methyl]-43,46-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,2
9,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacon
taoxo-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-hentri
acontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propa
noic 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,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S,
52R,55S,58R,61S,64S,67S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-azanylbut
yl)-64,82-bis(2-azanyl-2-oxidanylidene-ethyl)-22,34,91-tris[(2S)-butan-2-yl]-7
9-(3-carbamimidamidopropyl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)
methyl]-43,46-bis(2-methylpropyl)-40-[(1R)-1-oxidanylethyl]-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-hentri
acontakis(oxidanylidene)-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[50.47.4.413,58.431,73.0
24,28.093,97]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-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,43S,46S,
52R,55S,58R,61S,64S,67S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-aminobuty
l)-64,82-bis(2-amino-2-keto-ethyl)-19-benzyl-79-(3-guanidinopropyl)-76-(4-hydr
oxybenzyl)-40-[(1R)-1-hydroxyethyl]-43,46-diisobutyl-16,70,88-triisopropyl-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-hentriacontaketo-10,37,55-trimethylol-22,34,91-tris[(1S)-1-methylprop
yl]-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,5
4,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.41
3,58.431,73.024,28.093,97]hendecahectan-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/C141H224N38O40S6/c1-18-72(14)109-137(216)165-91(6
0-182)126(205)177-112(75(17)183)138(217)161-84(50-68(6)7)120(199)157-83(49-67(
4)5)113(192)149-56-103(188)153-93-62-221-220-61-92-115(194)151-55-102(187)152-
82(42-43-105(190)191)118(197)163-89(58-180)124(203)167-96-65-224-222-63-94(166
-125(204)90(59-181)164-127(93)206)128(207)156-79(33-24-26-44-142)116(195)160-8
8(54-101(145)186)122(201)154-80(34-25-27-45-143)119(198)172-108(71(12)13)135(2
14)170-95(64-223-225-66-97(131(210)174-109)169-133(212)99-37-30-47-178(99)139(
218)110(73(15)19-2)175-123(202)86(51-76-31-22-21-23-32-76)162-134(213)107(70(1
0)11)173-130(96)209)129(208)158-85(52-77-38-40-78(184)41-39-77)121(200)155-81(
35-28-46-148-141(146)147)117(196)159-87(53-100(144)185)114(193)150-57-104(189)
171-106(69(8)9)136(215)176-111(74(16)20-3)140(219)179-48-29-36-98(179)132(211)
168-92/h21-23,31-32,38-41,67-75,79-99,106-112,180-184H,18-20,24-30,33-37,42-66
,142-143H2,1-17H3,(H2,144,185)(H2,145,186)(H,149,192)(H,150,193)(H,151,194)(H,
152,187)(H,153,188)(H,154,201)(H,155,200)(H,156,207)(H,157,199)(H,158,208)(H,1
59,196)(H,160,195)(H,161,217)(H,162,213)(H,163,197)(H,164,206)(H,165,216)(H,16
6,204)(H,167,203)(H,168,211)(H,169,212)(H,170,214)(H,171,189)(H,172,198)(H,173
,209)(H,174,210)(H,175,202)(H,176,215)(H,177,205)(H,190,191)(H4,146,147,148)/t
72-,73-,74-,75+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94
-,95-,96-,97-,98-,99-,106-,107-,108-,109-,110-,111-,112-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QRZDNWCHQRFTOQ-OFSRULCSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -56, 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 "3282.5019860"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C141H224N38O40S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3283.9"
},
{
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)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(N
C2=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 "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N
[C@H](C(=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]4
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)N[C@@H](CSSC[C
@@H](C(=O)N1)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)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)
CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)CC
(C)C)CC(C)C)[C@@H](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 "3281.4986311"
}
},
count {
heavy-atom 225,
atom-chiral 32,
atom-chiral-def 32,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}