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tetrahedral {
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parity clockwise,
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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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tetrahedral {
center 153,
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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 340,
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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 386,
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tetrahedral {
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bottom 208,
below 389,
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tetrahedral {
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below 395,
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tetrahedral {
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below 402,
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tetrahedral {
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below 426,
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type tetrahedral
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tetrahedral {
center 221,
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bottom 219,
below 430,
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style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
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aromatic,
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aromatic,
aromatic,
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aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-down,
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wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
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aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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59,
74,
74,
78,
78,
87,
88,
95,
97,
98,
100,
107,
111,
112,
113,
122,
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198,
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203,
214,
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217,
221,
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222,
228,
229,
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},
aid2 {
131,
134,
176,
200,
187,
200,
89,
92,
96,
99,
105,
106,
117,
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115,
116,
128,
131,
127,
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138,
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144,
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149,
159,
149,
161,
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20,
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166,
175,
181,
177,
184,
187,
183,
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199,
194,
206,
214,
215,
212,
218,
218,
223,
225,
228,
229,
231,
232,
234,
234
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 788, 10, 1 }
},
{
urn {
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datatype uint,
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software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 52
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
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software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 42
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 44
},
{
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 "2021.10.14"
},
value binary '00000371F07FFE00700000000000000000000000000162C58B003060
C000000000005801FC00001E04100800000D3CE5DE06BFDEF7C99200A80335F77C0082802DB132
A009D9A1BE7C988A7EFEC2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,4
9S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-am
inobutyl)-46,61-bis(2-amino-2-oxo-ethyl)-64-benzyl-49-(2-carboxyethyl)-28-(car
boxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydroxymethyl)-34-[(4-hydroxyphe
nyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-76-isobutyl-4
0,67,94-triisopropyl-22,88-bis[(1S)-1-methylpropyl]-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-2a,3
a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,6
2,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016
,20.082,86]octahectan-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,4
9S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-am
inobutyl)-46,61-bis(2-amino-2-oxoethyl)-22,88-bis[(2S)-butan-2-yl]-49-(2-carbo
xyethyl)-28-(carboxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydroxymethyl)-3
4-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethy
l)-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,6
3,66,69,72,75,78,81,87,90,93,96-triacontaoxo-64-(phenylmethyl)-40,67,94-tri(pr
opan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,4
7,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.41
3,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7S,13R,16S,22
S,25S,28S,31S,34S,37R,40S,43<
I>S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88
S,91S,94S)-25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-o
xoethyl)-64-benzyl-22,88-bis[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(c
arboxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydroxymethyl)-34-[(4-h
ydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-
ylmethyl)-76-(2-methylpropyl)-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-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-triacontazahex
acyclo[50.44.4.413,58.437,79.016,20.082,
86]octahectan-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,4
9S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-am
inobutyl)-46,61-bis(2-amino-2-oxoethyl)-64-benzyl-22,88-bis[(2S)-butan-2-yl]-4
9-(2-carboxyethyl)-28-(carboxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydrox
ymethyl)-34-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol
-3-ylmethyl)-76-(2-methylpropyl)-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-y
l)-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",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,4
9S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-az
anylbutyl)-46,61-bis(2-azanyl-2-oxidanylidene-ethyl)-22,88-bis[(2S)-butan-2-yl
]-4,70-bis(hydroxymethyl)-28-(2-hydroxy-2-oxoethyl)-49-(3-hydroxy-3-oxopropyl)
-34-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmet
hyl)-76-(2-methylpropyl)-73-[(1R)-1-oxidanylethyl]-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(oxida
nylidene)-64-(phenylmethyl)-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexath
ia-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]octahecta
n-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,4
9S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-am
inobutyl)-46,61-bis(2-amino-2-keto-ethyl)-64-benzyl-49-(2-carboxyethyl)-28-(ca
rboxymethyl)-34-(4-hydroxybenzyl)-73-[(1R)-1-hydroxyethyl]-31-(1H-imidazol-5-y
lmethyl)-91-(1H-indol-3-ylmethyl)-76-isobutyl-40,67,94-triisopropyl-3,6,9,12,1
5,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-t
riacontaketo-4,70-dimethylol-22,88-bis[(1S)-1-methylpropyl]-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]oct
ahectan-7-yl]propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C148H220N38O42S6/c1-14-75(11)117-147(227)185-49-2
7-36-106(185)141(221)176-100-64-229-230-66-102-136(216)161-85(33-21-24-46-149)
121(201)173-101-65-231-234-69-105(175-134(214)98(62-187)171-122(202)88(42-44-1
11(194)195)158-110(193)61-156-120(100)200)140(220)181-115(73(7)8)144(224)170-9
3(54-80-59-155-84-32-20-19-31-83(80)84)133(213)183-118(76(12)15-2)148(228)186-
50-28-37-107(186)142(222)177-103(138(218)163-90(51-71(3)4)132(212)184-119(77(1
3)189)146(226)172-99(63-188)135(215)180-114(72(5)6)143(223)169-92(52-78-29-17-
16-18-30-78)127(207)167-96(57-109(153)192)130(210)174-102)67-232-233-68-104(17
8-145(225)116(74(9)10)179-124(204)86(34-22-25-47-150)159-129(209)95(56-108(152
)191)166-123(203)89(162-137(101)217)43-45-112(196)197)139(219)164-91(53-79-38-
40-82(190)41-39-79)126(206)165-94(55-81-60-154-70-157-81)128(208)168-97(58-113
(198)199)131(211)160-87(125(205)182-117)35-23-26-48-151/h16-20,29-32,38-41,59-
60,70-77,85-107,114-119,155,187-190H,14-15,21-28,33-37,42-58,61-69,149-151H2,1
-13H3,(H2,152,191)(H2,153,192)(H,154,157)(H,156,200)(H,158,193)(H,159,209)(H,1
60,211)(H,161,216)(H,162,217)(H,163,218)(H,164,219)(H,165,206)(H,166,203)(H,16
7,207)(H,168,208)(H,169,223)(H,170,224)(H,171,202)(H,172,226)(H,173,201)(H,174
,210)(H,175,214)(H,176,221)(H,177,222)(H,178,225)(H,179,204)(H,180,215)(H,181,
220)(H,182,205)(H,183,213)(H,184,212)(H,194,195)(H,196,197)(H,198,199)/t75-,76
-,77+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,10
2-,103-,104-,105-,106-,107-,114-,115-,116-,117-,118-,119-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OQFFATFPYICMLY-WHBDPGKYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -106, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3394.4605151"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C148H220N38O42S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3396.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(
=O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N
C(C(=O)N1)CCCCN)CC(=O)O)CC7=CN=CN7)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(
=O)C(NC5=O)CCC(=O)O)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N
C(C(=O)NC(C(=O)N4)CC(=O)N)CC9=CC=CC=C9)C(C)C)CO)C(C)O)CC(C)C)C(C)CC)CC1=CNC2=C
C=CC=C21)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)CO)CCCCN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]3CSSC[C@H]4C(=O
)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[
C@H]6C(=O)N[C@@H](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)N1)CCCCN)CC(=O)O)CC7=CN=CN7)CC8=CC=C(C=C8)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=
O)[C@@H](NC(=O)[C@@H](NC5=O)CCC(=O)O)CC(=O)N)CCCCN)C(C)C)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](C(=O)N[C@H](C(=O)N4)CC(=O)N)CC9=CC=CC=C
9)C(C)C)CO)[C@@H](C)O)CC(C)C)[C@@H](C)CC)CC1=CNC2=CC=CC=C21)C(C)C)NC(=O)[C@@H]
(NC(=O)[C@@H](NC(=O)CNC3=O)CCC(=O)O)CO)CCCCN"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 141, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3393.4571602"
}
},
count {
heavy-atom 234,
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
}
}
}