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tetrahedral {
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style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
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aromatic,
aromatic,
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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,
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},
aid1 {
100,
106,
107,
111,
117,
118,
120,
121,
123,
123,
128,
132,
133,
138,
142,
143,
145,
147,
152,
157,
158,
159,
166,
168,
177,
180,
184,
188,
190,
191,
198,
205,
206,
206,
215,
216,
219,
220,
221,
226,
229
},
aid2 {
240,
247,
248,
113,
262,
263,
122,
127,
132,
133,
134,
142,
143,
148,
146,
146,
301,
154,
161,
160,
322,
172,
174,
338,
350,
356,
192,
194,
193,
199,
203,
214,
215,
216,
220,
221,
227,
225,
225,
234,
235
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 833, 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 56
},
{
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 52
},
{
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 45
},
{
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 '00000371F07FFE00700000000000000000000000000162C000003060
00000000000000014000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020
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)-10-benzyl-39,96-bis(carboxymethyl)-21,27,30,66-tetra
kis(3-guanidinopropyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methy
l]-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-tetratriacontaoxo-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 "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]-21,27,30,66-tetrakis(3-carb
amimidamidopropyl)-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-tet
ratriacontaoxo-10-(phenylmethyl)-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathi
a-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)-10-benzyl-13,6
0-bis[(2S)-butan-2-yl]-21,27,30,66-tetrakis(3-carbamimidamidopropyl)-39
,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methy
l]-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-tet
ratriacontaoxo-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-tritr
iacontazahexacyclo[55.50.4.424,63.442,81.03,7
.044,48]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)-10-benzyl-13,60-bis[(2S)-butan-2-yl]-21,27,30,66-tetra
kis(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymet
hyl)-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,3,4
a,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]nonadec
ahectan-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]-21,
27,30,66-tetrakis(3-carbamimidamidopropyl)-36,87,93-tris(hydroxymethyl)-39,96-
bis(2-hydroxy-2-oxoethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylp
ropyl)-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)-10-(phenylmethyl)
-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-tritriacont
azahexacyclo[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)-10-benzyl-39,96-bis(carboxymethyl)-21,27,30,66-tet
rakis(3-guanidinopropyl)-78-(4-hydroxybenzyl)-16-isobutyl-5a-isopropyl-a,2,3a,
6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,8
5,88,91,94,97-tetratriacontaketo-54-methyl-36,87,93-trimethylol-13,60-bis[(1S)
-1-methylpropyl]-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,2
9,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacon
tazahexacyclo[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/C140H215N47O46S6/c1-10-66(7)108-133(230)175-77(41
-64(3)4)120(217)167-73(33-34-95(141)192)110(207)72(23-15-35-151-137(143)144)11
2(209)178-88-59-235-236-60-89-128(225)168-74(24-16-36-152-138(145)146)113(210)
157-51-100(197)164-80(44-96(142)193)114(211)158-52-99(196)163-78(43-70-29-31-7
1(191)32-30-70)121(218)179-87-58-234-238-62-91(181-123(220)83(47-106(205)206)1
73-126(223)86(57-190)176-122(219)82(46-105(203)204)172-119(216)76(26-18-38-154
-140(149)150)169-118(215)75(170-127(88)224)25-17-37-153-139(147)148)135(232)18
6-39-19-27-93(186)130(227)161-50-98(195)162-68(9)111(208)177-90(129(226)185-10
9(67(8)11-2)134(231)180-89)61-237-239-63-92(136(233)187-40-20-28-94(187)131(22
8)174-79(124(221)184-108)42-69-21-13-12-14-22-69)182-132(229)107(65(5)6)183-10
3(200)49-155-97(194)48-156-115(212)81(45-104(201)202)171-125(222)85(56-189)166
-102(199)53-159-116(213)84(55-188)165-101(198)54-160-117(87)214/h12-14,21-22,2
9-32,64-68,72-94,107-109,188-191H,10-11,15-20,23-28,33-63H2,1-9H3,(H2,141,192)
(H2,142,193)(H,155,194)(H,156,212)(H,157,210)(H,158,211)(H,159,213)(H,160,214)
(H,161,227)(H,162,195)(H,163,196)(H,164,197)(H,165,198)(H,166,199)(H,167,217)(
H,168,225)(H,169,215)(H,170,224)(H,171,222)(H,172,216)(H,173,223)(H,174,228)(H
,175,230)(H,176,219)(H,177,208)(H,178,209)(H,179,218)(H,180,231)(H,181,220)(H,
182,229)(H,183,200)(H,184,221)(H,185,226)(H,201,202)(H,203,204)(H,205,206)(H4,
143,144,151)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t66-,67-,68-,72-,
73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92
-,93-,94-,107-,108-,109-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BHZOOFGELREYLN-WYHLDEAWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -134, 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 "3483.4287144"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C140H215N47O46S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3484.9"
},
{
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)CC7=CC
=CC=C7)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)CC8=CC=C(C=C8)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)CC7=CC=CC=C7)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)CC8=CC=C(C=C8)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 { 164, 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 "3482.4253596"
}
},
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
}
}
}