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top 83,
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tetrahedral {
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top 90,
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parity counterclockwise,
type tetrahedral
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tetrahedral {
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parity clockwise,
type tetrahedral
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tetrahedral {
center 90,
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parity clockwise,
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tetrahedral {
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parity counterclockwise,
type tetrahedral
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tetrahedral {
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parity counterclockwise,
type tetrahedral
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tetrahedral {
center 101,
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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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below 298,
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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 {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
center 197,
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bottom 207,
below 385,
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tetrahedral {
center 202,
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top 210,
bottom 201,
below 391,
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45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-91-(phenylmeth
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29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazah
exacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid"
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value sval "3-[(1R,4S,7S,13R,16S,22
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73-[(1R)-1-hydroxyethyl]-4,46,55,70-tetrakis(hydroxymethyl)-34-[(4-hydr
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I>a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,3
2,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexac
yclo[50.44.4.413,58.437,79.016,20.082,86
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value sval "3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5
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7,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35
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[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid"
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2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-azanylbutyl)-2
8-(2-azanyl-2-oxidanylidene-ethyl)-22,76-bis[(2S)-butan-2-yl]-88-[(2R)-butan-2
-yl]-31-(3-carbamimidamidopropyl)-4,46,55,70-tetrakis(hydroxymethyl)-34-[(4-hy
droxyphenyl)methyl]-64-methyl-73-[(1R)-1-oxidanylethyl]-3,6,9,12,15,21,24,27,3
0,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontakis(
oxidanylidene)-91-(phenylmethyl)-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-h
exathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,7
7,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octa
hectan-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,28S,31S,34S,37R,40S,43S,46S,49S,5
2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28
-(2-amino-2-keto-ethyl)-91-benzyl-31-(3-guanidinopropyl)-34-(4-hydroxybenzyl)-
73-[(1R)-1-hydroxyethyl]-40,67,94-triisopropyl-3,6,9,12,15,21,24,27,30,33,36,3
9,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-64-methy
l-4,46,55,70-tetramethylol-22,76-bis[(1S)-1-methylpropyl]-88-[(1R)-1-methylpro
pyl]-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,5
3,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.4
37,79.016,20.082,86]octahectan-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/C131H206N36O39S6/c1-15-65(10)100-127(203)165-103(
69(14)172)128(204)153-83(55-171)116(192)161-97(62(4)5)124(200)141-68(13)104(18
0)138-49-94(176)143-85-57-208-207-56-84-106(182)140-50-93(175)142-76(39-40-96(
178)179)109(185)151-81(53-169)114(190)155-88-60-211-209-58-86(154-115(191)82(5
4-170)152-117(85)193)118(194)146-73(30-21-23-41-132)108(184)150-80(52-168)113(
189)145-74(31-22-24-42-133)110(186)160-99(64(8)9)126(202)158-87(59-210-212-61-
89(121(197)163-100)157-123(199)91-34-27-45-167(91)130(206)102(67(12)17-3)164-1
12(188)78(46-70-28-19-18-20-29-70)149-125(201)98(63(6)7)162-120(88)196)119(195
)147-77(47-71-35-37-72(173)38-36-71)111(187)144-75(32-25-43-137-131(135)136)10
7(183)148-79(48-92(134)174)105(181)139-51-95(177)159-101(66(11)16-2)129(205)16
6-44-26-33-90(166)122(198)156-84/h18-20,28-29,35-38,62-69,73-91,97-103,168-173
H,15-17,21-27,30-34,39-61,132-133H2,1-14H3,(H2,134,174)(H,138,180)(H,139,181)(
H,140,182)(H,141,200)(H,142,175)(H,143,176)(H,144,187)(H,145,189)(H,146,194)(H
,147,195)(H,148,183)(H,149,201)(H,150,184)(H,151,185)(H,152,193)(H,153,204)(H,
154,191)(H,155,190)(H,156,198)(H,157,199)(H,158,202)(H,159,177)(H,160,186)(H,1
61,192)(H,162,196)(H,163,197)(H,164,188)(H,165,203)(H,178,179)(H4,135,136,137)
/t65-,66-,67+,68-,69+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,
87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KNNKLNZUUUBNAO-KERYQHGTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -7, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3100.3600728"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C131H206N36O39S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3101.7"
},
{
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)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)N7CCCC7C(=O)N3)C(C)CC)CC(=O)
N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O
)C)C(C)C)CO)C(C)O"
},
{
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)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)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C
)C)CCCCN)CO)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)C)C(C)C)CO)[C@@H](C)O"
},
{
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 { 132, 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 "3099.3567179"
}
},
count {
heavy-atom 212,
atom-chiral 31,
atom-chiral-def 31,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}