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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-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-up
},
aid1 {
103,
109,
110,
111,
119,
120,
123,
125,
132,
143,
144,
145,
152,
156,
158,
159,
169,
171,
176,
179,
186,
188,
190,
192,
196,
204,
206,
206,
216,
217,
219,
223,
224,
225,
229
},
aid2 {
240,
247,
114,
250,
264,
130,
126,
268,
135,
151,
302,
153,
162,
160,
322,
172,
177,
343,
350,
358,
193,
191,
194,
200,
203,
212,
216,
217,
223,
224,
227,
226,
226,
233,
235
}
}
}
}
}
},
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 { 836, 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 55
},
{
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 48
},
{
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
000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000
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)-72-(2-amino-2-oxo-ethyl)-
19-(3-amino-3-oxo-propyl)-39,96-bis(carboxymethyl)-10,21,27,30,66-pentakis(3-g
uanidinopropyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-16-i
sobutyl-5a-isopropyl-54-methyl-13,60-bis[(1S)-1-methylpropyl]-a,2,3a,6a,8,11,1
4,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,9
4,97-tetratriacontaoxo-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,2
3,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-trit
riacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]ace
tic 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)-72-(2-amino-2-oxoethyl)-1
9-(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-10,21,27,30,66-pentakis(3-c
arbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78
-[(4-hydroxyphenyl)methyl]-54-methyl-16-(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,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 "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)-72-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-10,21,27,30,66-pentakis(3-carbamimidamidopropyl)-39,96-bis
(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-m
ethyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,2
8,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriac
ontaoxo-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-tritriaconta
zahexacyclo[55.50.4.424,63.442,81.03,7.0
44,48]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)-72-(2-amino-2-oxoethyl)-1
9-(3-amino-3-oxopropyl)-13,60-bis[(2S)-butan-2-yl]-10,21,27,30,66-pentakis(3-c
arbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78
-[(4-hydroxyphenyl)methyl]-54-methyl-16-(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,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 "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)-72-(2-azanyl-2-oxidanylid
ene-ethyl)-19-(3-azanyl-3-oxidanylidene-propyl)-13,60-bis[(2S)-butan-2-yl]-10,
21,27,30,66-pentakis(3-carbamimidamidopropyl)-36,87,93-tris(hydroxymethyl)-39,
96-bis(2-hydroxy-2-oxoethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-meth
ylpropyl)-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-tetratriacontakis(oxidanylidene)-5a-propan-2-yl
-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]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)-72-(2-amino-2-keto-ethyl)
-19-(3-amino-3-keto-propyl)-39,96-bis(carboxymethyl)-10,21,27,30,66-pentakis(3
-guanidinopropyl)-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-tetratriacontaketo-54-methyl-36,87,93-trimethylol-13,60-bis[(1S)-1-meth
ylpropyl]-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-tritriacontazahex
acyclo[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/C137H218N50O46S6/c1-10-63(7)104-129(230)175-74(39
-61(3)4)117(218)167-69(30-31-91(138)192)106(207)68(19-12-32-150-133(140)141)10
8(209)178-84-56-235-236-57-85-124(225)168-70(20-13-33-151-134(142)143)109(210)
157-48-96(197)164-76(41-92(139)193)110(211)158-49-95(196)163-75(40-66-26-28-67
(191)29-27-66)118(219)179-83-55-234-238-59-87(181-120(221)79(44-102(205)206)17
4-122(223)82(54-190)176-119(220)78(43-101(203)204)173-115(216)72(22-15-35-153-
136(146)147)169-114(215)71(170-123(84)224)21-14-34-152-135(144)145)131(232)186
-37-17-24-89(186)126(227)161-47-94(195)162-65(9)107(208)177-86(125(226)185-105
(64(8)11-2)130(231)180-85)58-237-239-60-88(132(233)187-38-18-25-90(187)127(228
)171-73(116(217)184-104)23-16-36-154-137(148)149)182-128(229)103(62(5)6)183-99
(200)46-155-93(194)45-156-111(212)77(42-100(201)202)172-121(222)81(53-189)166-
98(199)50-159-112(213)80(52-188)165-97(198)51-160-113(83)214/h26-29,61-65,68-9
0,103-105,188-191H,10-25,30-60H2,1-9H3,(H2,138,192)(H2,139,193)(H,155,194)(H,1
56,212)(H,157,210)(H,158,211)(H,159,213)(H,160,214)(H,161,227)(H,162,195)(H,16
3,196)(H,164,197)(H,165,198)(H,166,199)(H,167,218)(H,168,225)(H,169,215)(H,170
,224)(H,171,228)(H,172,222)(H,173,216)(H,174,223)(H,175,230)(H,176,220)(H,177,
208)(H,178,209)(H,179,219)(H,180,231)(H,181,221)(H,182,229)(H,183,200)(H,184,2
17)(H,185,226)(H,201,202)(H,203,204)(H,205,206)(H4,140,141,150)(H4,142,143,151
)(H4,144,145,152)(H4,146,147,153)(H4,148,149,154)/t63-,64-,65-,68-,69-,70-,71-
,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,1
03-,104-,105-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LBMJHLMIQGPEIP-JJKFDFICSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -158, 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 "3492.4614115"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C137H218N50O46S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3493.9"
},
{
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)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)CC)CCCNC(
=N)N)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)CCCNC(=N)N)C
CC(=O)N)CC(C)C)[C@@H](C)CC)CCCNC(=N)N)C(C)C)CC(=O)O)CO)CO)NC(=O)[C@@H](NC(=O)C
NC(=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 { 17, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3491.4580567"
}
},
count {
heavy-atom 239,
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
}
}
}