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tetrahedral {
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above 43,
top 80,
bottom 90,
below 209,
parity any,
type tetrahedral
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tetrahedral {
center 83,
above 44,
top 85,
bottom 95,
below 216,
parity any,
type tetrahedral
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tetrahedral {
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above 45,
top 88,
bottom 89,
below 217,
parity any,
type tetrahedral
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tetrahedral {
center 89,
above 84,
top 94,
bottom 96,
below 224,
parity any,
type tetrahedral
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tetrahedral {
center 91,
above 47,
top 92,
bottom 93,
below 225,
parity any,
type tetrahedral
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tetrahedral {
center 93,
above 91,
top 97,
bottom 99,
below 226,
parity any,
type tetrahedral
},
tetrahedral {
center 98,
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top 107,
bottom 108,
below 237,
parity any,
type tetrahedral
},
tetrahedral {
center 102,
above 49,
top 100,
bottom 106,
below 245,
parity any,
type tetrahedral
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tetrahedral {
center 103,
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top 110,
bottom 114,
below 246,
parity any,
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tetrahedral {
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top 105,
bottom 117,
below 254,
parity any,
type tetrahedral
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tetrahedral {
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below 258,
parity any,
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tetrahedral {
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tetrahedral {
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below 261,
parity any,
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tetrahedral {
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parity any,
type tetrahedral
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tetrahedral {
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bottom 147,
below 293,
parity any,
type tetrahedral
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tetrahedral {
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top 135,
bottom 148,
below 299,
parity any,
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tetrahedral {
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top 136,
bottom 149,
below 300,
parity any,
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tetrahedral {
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top 144,
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below 303,
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tetrahedral {
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parity any,
type tetrahedral
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tetrahedral {
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below 314,
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tetrahedral {
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tetrahedral {
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below 323,
parity any,
type tetrahedral
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tetrahedral {
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below 325,
parity any,
type tetrahedral
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tetrahedral {
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parity any,
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tetrahedral {
center 175,
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parity any,
type tetrahedral
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tetrahedral {
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bottom 190,
below 350,
parity any,
type tetrahedral
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tetrahedral {
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bottom 197,
below 362,
parity any,
type tetrahedral
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tetrahedral {
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below 364,
parity any,
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tetrahedral {
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top 198,
bottom 199,
below 370,
parity any,
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tetrahedral {
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bottom 201,
below 373,
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tetrahedral {
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above 75,
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bottom 203,
below 376,
parity any,
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charge 0,
props {
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urn {
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value binary '00000371F07FFE00700000000000000000000000000162C580003060
0000000000005801F400001E04100800000D2CE5DE06BFCEF3C99200A80335F77C00828020B122
2009D9A1BE6C988A76FEC2D9B394700866F613D8D807BDDFE28EA0000000000200004000000000
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},
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release "2021.05.07"
},
value sval "3-[40,46-bis(4-aminobutyl)-43-(2-amino-2-oxo-ethyl)-28-(2-
guanidinoethyl)-4,52,70-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-88-(1
H-indol-3-ylmethyl)-37,91-diisopropyl-25,64,67-trimethyl-3,6,9,12,15,21,24,27,
30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,84,87,90,93-nonacosaoxo-22,
61,73,85-tetrasec-butyl-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,3
5,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47
.44.4.413,55.434,76.016,20.079,83]pentahectan-7-yl]propanoic acid"
},
{
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value sval "3-[40,46-bis(4-aminobutyl)-43-(2-amino-2-oxoethyl)-22,61,7
3,85-tetra(butan-2-yl)-28-(2-carbamimidamidoethyl)-4,52,70-tris(hydroxymethyl)
-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-25,64,67-trimethyl-3,6,
9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,84,87,90,9
3-nonacosaoxo-37,91-di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,2
3,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosaza
hexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahectan-7-yl]propanoic acid"
},
{
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label "IUPAC Name",
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value sval "3-[40,46-bis(4-aminobutyl)-43-(2-amino-2-oxoethyl)-22,61,7
3,85-tetra(butan-2-yl)-28-(2-carbamimidamidoethyl)-4,52,70-tris(hydroxymethyl)
-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-25,64,67-trimeth
yl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,84,
87,90,93-nonacosaoxo-37,91-di(propan-2-yl)-a,3a,4a,95,96,
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,
74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahectan-7-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[40,46-bis(4-aminobutyl)-43-(2-amino-2-oxoethyl)-22,61,7
3,85-tetra(butan-2-yl)-28-(2-carbamimidamidoethyl)-4,52,70-tris(hydroxymethyl)
-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-25,64,67-trimethyl-3,6,
9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,84,87,90,9
3-nonacosaoxo-37,91-di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,2
3,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosaza
hexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahectan-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-[40,46-bis(4-azanylbutyl)-43-(2-azanyl-2-oxidanylidene-e
thyl)-22,61,73,85-tetra(butan-2-yl)-28-(2-carbamimidamidoethyl)-4,52,70-tris(h
ydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-25,64,67-t
rimethyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,
78,84,87,90,93-nonacosakis(oxidanylidene)-37,91-di(propan-2-yl)-a,3a,4a,95,96,
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,
74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pent
ahectan-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-[40,46-bis(4-aminobutyl)-43-(2-amino-2-keto-ethyl)-28-(2
-guanidinoethyl)-31-(4-hydroxybenzyl)-88-(1H-indol-3-ylmethyl)-37,91-diisoprop
yl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,84,
87,90,93-nonacosaketo-25,64,67-trimethyl-4,52,70-trimethylol-22,61,73,85-tetra
sec-butyl-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,
50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.4
34,76.016,20.079,83]pentahectan-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/C130H202N36O36S6/c1-16-63(9)99-124(197)139-51-95(
173)144-86-56-204-203-55-85-106(179)138-50-94(172)143-77(38-39-96(174)175)109(
182)151-83(53-168)115(188)155-89-59-207-205-57-87(154-116(189)84(54-169)152-11
7(86)190)118(191)146-75(30-22-24-41-131)108(181)149-81(48-93(133)171)112(185)1
45-76(31-23-25-42-132)110(183)159-98(62(7)8)126(199)158-88(119(192)148-79(46-7
0-34-36-72(170)37-35-70)111(184)147-78(40-43-136-130(134)135)107(180)141-69(15
)105(178)163-101(65(11)18-3)128(201)165-44-26-32-91(165)122(195)156-85)58-206-
208-60-90(121(194)162-100(64(10)17-2)127(200)153-82(52-167)114(187)142-67(13)1
03(176)140-68(14)104(177)161-99)157-123(196)92-33-27-45-166(92)129(202)102(66(
12)19-4)164-113(186)80(150-125(198)97(61(5)6)160-120(89)193)47-71-49-137-74-29
-21-20-28-73(71)74/h20-21,28-29,34-37,49,61-69,75-92,97-102,137,167-170H,16-19
,22-27,30-33,38-48,50-60,131-132H2,1-15H3,(H2,133,171)(H,138,179)(H,139,197)(H
,140,176)(H,141,180)(H,142,187)(H,143,172)(H,144,173)(H,145,185)(H,146,191)(H,
147,184)(H,148,192)(H,149,181)(H,150,198)(H,151,182)(H,152,190)(H,153,200)(H,1
54,189)(H,155,188)(H,156,195)(H,157,196)(H,158,199)(H,159,183)(H,160,193)(H,16
1,177)(H,162,194)(H,163,178)(H,164,186)(H,174,175)(H4,134,135,136)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NNXOZAGDZOFVCT-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -57, 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 "3036.3440288"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C130H202N36O36S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3037.6"
},
{
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)C)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)NC(C(=O)N8CCCC8C(=O)N3)
C(C)CC)C)CCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)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 "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)C)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)NC(C(=O)N8CCCC8C(=O)N3)
C(C)CC)C)CCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(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 { 127, 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 "3035.3406739"
}
},
count {
heavy-atom 208,
atom-chiral 31,
atom-chiral-def 0,
atom-chiral-undef 31,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}