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tetrahedral {
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parity counterclockwise,
type 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 {
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tetrahedral {
center 206,
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top 215,
bottom 205,
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type tetrahedral
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thyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1
H-indol-3-ylmethyl)-67-methyl-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-40,94-di(propan-2-yl)-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 "Systematic",
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-(4-azanylbutyl)-22,64,7
6,88-tetrakis[(2S)-butan-2-yl]-31,49-bis(3-carbamimidamidopropyl)-4,46,55,70,7
3-pentakis(hydroxymethyl)-28-(2-hydroxy-2-oxoethyl)-34-[(4-hydroxyphenyl)methy
l]-91-(1H-indol-3-ylmethyl)-67-methyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,4
8,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontakis(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-yl]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-(4-aminobutyl)-28-(carb
oxymethyl)-31,49-bis(3-guanidinopropyl)-34-(4-hydroxybenzyl)-91-(1H-indol-3-yl
methyl)-40,94-diisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,6
0,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-67-methyl-4,46,55,70,73-penta
methylol-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[50.44.4.413,58.437,79.016,20.082,86]octahectan-7
-yl]propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C133H206N38O40S6/c1-14-64(9)101-126(206)144-49-95
(179)147-87-57-213-212-56-86-107(187)143-48-94(178)146-77(37-38-97(181)182)110
(190)155-83(53-174)117(197)160-90-60-216-214-58-88(159-118(198)84(54-175)157-1
19(87)199)120(200)150-76(30-23-41-140-133(137)138)109(189)154-82(52-173)115(19
5)149-74(28-20-21-39-134)111(191)165-100(63(7)8)128(208)163-89(121(201)151-78(
44-69-33-35-71(177)36-34-69)112(192)148-75(29-22-40-139-132(135)136)108(188)15
2-80(46-98(183)184)106(186)142-50-96(180)164-103(66(11)16-3)130(210)170-42-24-
31-92(170)124(204)161-86)59-215-217-61-91(123(203)168-102(65(10)15-2)129(209)1
58-85(55-176)116(196)156-81(51-172)114(194)145-68(13)105(185)167-101)162-125(2
05)93-32-25-43-171(93)131(211)104(67(12)17-4)169-113(193)79(153-127(207)99(62(
5)6)166-122(90)202)45-70-47-141-73-27-19-18-26-72(70)73/h18-19,26-27,33-36,47,
62-68,74-93,99-104,141,172-177H,14-17,20-25,28-32,37-46,48-61,134H2,1-13H3,(H,
142,186)(H,143,187)(H,144,206)(H,145,194)(H,146,178)(H,147,179)(H,148,192)(H,1
49,195)(H,150,200)(H,151,201)(H,152,188)(H,153,207)(H,154,189)(H,155,190)(H,15
6,196)(H,157,199)(H,158,209)(H,159,198)(H,160,197)(H,161,204)(H,162,205)(H,163
,208)(H,164,180)(H,165,191)(H,166,202)(H,167,185)(H,168,203)(H,169,193)(H,181,
182)(H,183,184)(H4,135,136,139)(H4,137,138,140)/t64-,65-,66-,67-,68-,74-,75-,7
6-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,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 "XIMBUNNVXNNCGM-CKLVWTJCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -69, 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 "3168.3611354"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C133H206N38O40S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3169.7"
},
{
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
)CC6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8
C(=O)N3)C(C)CC)CC(=O)O)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CO)CCCNC(=N)N)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)CC6=CNC7=CC=CC=C76)[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)N8CCC[C@H]8C(=O)N3)[C@@H](C)CC)CC(=O)O)CCC
NC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CO)CCCNC(=N)N)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 "3167.3577805"
}
},
count {
heavy-atom 217,
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
}
}
}