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},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up
},
aid1 {
98,
104,
105,
107,
114,
115,
117,
121,
127,
136,
140,
141,
147,
151,
156,
159,
167,
169,
171,
177,
181,
184,
188,
189,
195,
202,
203,
203,
212,
213,
215,
220,
221,
222,
225
},
aid2 {
236,
243,
106,
248,
260,
125,
122,
266,
129,
142,
302,
152,
150,
160,
327,
170,
176,
346,
350,
361,
186,
192,
196,
193,
199,
209,
212,
213,
221,
222,
224,
230,
223,
223,
232
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 803, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 57
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 51
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 47
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE00700000000000000000000000000162C000003000
00000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020
000988818E08888A763E8AD93394700026F613989807BFC9E08E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,
42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobuty
l)-72-(2-amino-2-oxo-ethyl)-39,96-bis(carboxymethyl)-27,30,66-tris(3-guanidino
propyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-16-isobutyl-
5a-isopropyl-54-methyl-13,60-bis[(1S)-1-methylpropyl]-a,2,3a,6a,8,11,14,17,20,
22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tet
ratriacontaoxo-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,
32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriaconta
zahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,
42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobuty
l)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamim
idamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hy
droxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,2
5,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratr
iacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,1
8,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-t
ritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]
acetic 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 "2-[(1R,5aS,7S,10S,13
S,16S,19S,21S,24R,27S,30S,33S
,36S,39S,42R,48S,54S,57R,60S<
/I>,63R,66S,72S,78S,81R,87S,93S
I>,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(
2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carbox
ymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-1
6-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34
,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo
-5a-propan-2-yl-9a,10a,13a,14a,17a,1
8a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,3
8,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexac
yclo[55.50.4.424,63.442,81.03,7.044,48
SUP>]nonadecahectan-33-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,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,
42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobuty
l)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamim
idamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hy
droxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,2
5,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratr
iacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,1
8,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-t
ritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-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,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,
42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-azanylbut
yl)-72-(2-azanyl-2-oxidanylidene-ethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tr
is(3-carbamimidamidopropyl)-36,87,93-tris(hydroxymethyl)-39,96-bis(2-hydroxy-2
-oxoethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6
a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85
,88,91,94,97-tetratriacontakis(oxidanylidene)-5a-propan-2-yl-9a,10a,13a,14a,17
a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65
,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,8
1.03,7.044,48]nonadecahectan-33-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,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,
42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobuty
l)-72-(2-amino-2-keto-ethyl)-39,96-bis(carboxymethyl)-27,30,66-tris(3-guanidin
opropyl)-78-(4-hydroxybenzyl)-16-isobutyl-5a-isopropyl-a,2,3a,6a,8,11,14,17,20
,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-te
tratriacontaketo-54-methyl-36,87,93-trimethylol-13,60-bis[(1S)-1-methylpropyl]
-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44
,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55
.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-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/C138H222N46O45S6/c1-10-67(7)107-132(226)172-78(43
-65(3)4)120(214)164-73(24-13-16-36-140)109(203)72(23-12-15-35-139)111(205)175-
88-60-231-232-61-89-127(221)165-74(26-18-38-149-136(143)144)112(206)154-52-99(
193)161-80(45-95(142)189)113(207)155-53-98(192)160-79(44-70-31-33-71(188)34-32
-70)121(215)176-87-59-230-234-63-91(178-123(217)83(48-105(201)202)171-125(219)
86(58-187)173-122(216)82(47-104(199)200)170-118(212)77(28-20-40-151-138(147)14
8)166-117(211)76(167-126(88)220)27-19-39-150-137(145)146)134(228)183-41-21-29-
93(183)129(223)158-51-97(191)159-69(9)110(204)174-90(128(222)182-108(68(8)11-2
)133(227)177-89)62-233-235-64-92(135(229)184-42-22-30-94(184)130(224)168-75(11
9(213)181-107)25-14-17-37-141)179-131(225)106(66(5)6)180-102(196)50-152-96(190
)49-153-114(208)81(46-103(197)198)169-124(218)85(57-186)163-101(195)54-156-115
(209)84(56-185)162-100(194)55-157-116(87)210/h31-34,65-69,72-94,106-108,185-18
8H,10-30,35-64,139-141H2,1-9H3,(H2,142,189)(H,152,190)(H,153,208)(H,154,206)(H
,155,207)(H,156,209)(H,157,210)(H,158,223)(H,159,191)(H,160,192)(H,161,193)(H,
162,194)(H,163,195)(H,164,214)(H,165,221)(H,166,211)(H,167,220)(H,168,224)(H,1
69,218)(H,170,212)(H,171,219)(H,172,226)(H,173,216)(H,174,204)(H,175,205)(H,17
6,215)(H,177,227)(H,178,217)(H,179,225)(H,180,196)(H,181,213)(H,182,222)(H,197
,198)(H,199,200)(H,201,202)(H4,143,144,149)(H4,145,146,150)(H4,147,148,151)/t6
7-,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-
,89-,90-,91-,92-,93-,94-,106-,107-,108-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZLJSWELNXRPTLH-YKZDDKAVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -205, 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 "3436.4855010"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C138H222N46O45S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3437.9"
},
{
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)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)NC(C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCCN)CCCCN)CC(C)C)C(C)CC)CCCCN)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)CC7
=CC=C(C=C7)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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCCN)CCCCN)
CC(C)C)[C@@H](C)CC)CCCCN)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)CC7=CC=C(C=C7)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 { 161, 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 "3435.4821462"
}
},
count {
heavy-atom 235,
atom-chiral 29,
atom-chiral-def 29,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}