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stereo {
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top 85,
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},
tetrahedral {
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top 91,
bottom 100,
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parity clockwise,
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tetrahedral {
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tetrahedral {
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parity counterclockwise,
type tetrahedral
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tetrahedral {
center 96,
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parity counterclockwise,
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tetrahedral {
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parity counterclockwise,
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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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below 297,
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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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bottom 195,
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tetrahedral {
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top 205,
bottom 198,
below 372,
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tetrahedral {
center 199,
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top 208,
bottom 209,
below 386,
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type tetrahedral
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tetrahedral {
center 204,
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top 213,
bottom 203,
below 392,
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59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58
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release "2021.05.07"
},
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)-91-[2-(2-aminophenyl)-2-ox
idanylidene-ethyl]-43,49-bis(4-azanylbutyl)-28-(2-azanyl-2-oxidanylidene-ethyl
)-22,64,76,88-tetrakis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,46,55,7
0,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-67-methyl-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
riacontakis(oxidanylidene)-40,94-di(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-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-y
l]propanoic 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 "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-[2-(2-aminophenyl)-2-keto-ethyl]-31-(3-guanidinopro
pyl)-34-(4-hydroxybenzyl)-40,94-diisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,4
2,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-67-methyl-4
,46,55,70,73-pentamethylol-22,64,76,88-tetrakis[(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[50.44.4.413,58.437,79.016,20.0
82,86]octahectan-7-yl]propionic 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/C132H207N37O40S6/c1-14-64(9)101-126(204)142-49-96
(179)145-86-57-211-210-56-85-107(185)141-48-95(178)144-76(38-39-98(181)182)110
(188)153-82(53-172)117(195)158-89-60-214-212-58-87(157-118(196)83(54-173)155-1
19(86)197)120(198)148-73(29-20-22-40-133)109(187)152-81(52-171)115(193)147-74(
30-21-23-41-134)111(189)163-100(63(7)8)128(206)161-88(121(199)149-77(45-69-34-
36-70(175)37-35-69)112(190)146-75(31-24-42-139-132(137)138)108(186)150-79(47-9
4(136)177)106(184)140-50-97(180)162-103(66(11)16-3)130(208)168-43-25-32-91(168
)124(202)159-85)59-213-215-61-90(123(201)166-102(65(10)15-2)129(207)156-84(55-
174)116(194)154-80(51-170)114(192)143-68(13)105(183)165-101)160-125(203)92-33-
26-44-169(92)131(209)104(67(12)17-4)167-113(191)78(46-93(176)71-27-18-19-28-72
(71)135)151-127(205)99(62(5)6)164-122(89)200/h18-19,27-28,34-37,62-68,73-92,99
-104,170-175H,14-17,20-26,29-33,38-61,133-135H2,1-13H3,(H2,136,177)(H,140,184)
(H,141,185)(H,142,204)(H,143,192)(H,144,178)(H,145,179)(H,146,190)(H,147,193)(
H,148,198)(H,149,199)(H,150,186)(H,151,205)(H,152,187)(H,153,188)(H,154,194)(H
,155,197)(H,156,207)(H,157,196)(H,158,195)(H,159,202)(H,160,203)(H,161,206)(H,
162,180)(H,163,189)(H,164,200)(H,165,183)(H,166,201)(H,167,191)(H,181,182)(H4,
137,138,139)/t64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,
84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LXXJDERKESNVHX-OYUHEIPXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -79, 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 "3143.3658864"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C132H207N37O40S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3144.7"
},
{
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)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)N
C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(
C(=O)NC(C(=O)N1)C)CO)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C
)CC(=O)C6=CC=CC=C6N)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7
C(=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"
},
{
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)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]4CSSC[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[
C@H](C(=O)N1)C)CO)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC
(=O)[C@@H](NC4=O)C(C)C)CC(=O)C6=CC=CC=C6N)[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)CCC
NC(=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"
},
{
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 { 137, 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 "3142.3625316"
}
},
count {
heavy-atom 215,
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
}
}
}