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stereo {
tetrahedral {
center 83,
above 45,
top 84,
bottom 94,
below 216,
parity any,
type tetrahedral
},
tetrahedral {
center 87,
above 47,
top 89,
bottom 90,
below 223,
parity any,
type tetrahedral
},
tetrahedral {
center 88,
above 46,
top 91,
bottom 99,
below 224,
parity any,
type tetrahedral
},
tetrahedral {
center 90,
above 87,
top 97,
bottom 100,
below 225,
parity any,
type tetrahedral
},
tetrahedral {
center 95,
above 49,
top 96,
bottom 98,
below 232,
parity any,
type tetrahedral
},
tetrahedral {
center 98,
above 95,
top 102,
bottom 106,
below 235,
parity any,
type tetrahedral
},
tetrahedral {
center 101,
above 48,
top 109,
bottom 110,
below 241,
parity any,
type tetrahedral
},
tetrahedral {
center 105,
above 51,
top 103,
bottom 108,
below 248,
parity any,
type tetrahedral
},
tetrahedral {
center 107,
above 50,
top 115,
bottom 117,
below 253,
parity any,
type tetrahedral
},
tetrahedral {
center 113,
above 52,
top 116,
bottom 125,
below 262,
parity any,
type tetrahedral
},
tetrahedral {
center 116,
above 113,
top 122,
bottom 127,
below 266,
parity any,
type tetrahedral
},
tetrahedral {
center 120,
above 56,
top 118,
bottom 123,
below 269,
parity any,
type tetrahedral
},
tetrahedral {
center 134,
above 57,
top 144,
bottom 145,
below 295,
parity any,
type tetrahedral
},
tetrahedral {
center 140,
above 58,
top 135,
bottom 147,
below 300,
parity any,
type tetrahedral
},
tetrahedral {
center 141,
above 59,
top 136,
bottom 148,
below 301,
parity any,
type tetrahedral
},
tetrahedral {
center 142,
above 61,
top 138,
bottom 151,
below 302,
parity any,
type tetrahedral
},
tetrahedral {
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above 66,
top 146,
bottom 165,
below 314,
parity any,
type tetrahedral
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tetrahedral {
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top 157,
bottom 161,
below 315,
parity any,
type tetrahedral
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tetrahedral {
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above 65,
top 153,
bottom 163,
below 317,
parity any,
type tetrahedral
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tetrahedral {
center 155,
above 64,
top 154,
bottom 169,
below 319,
parity any,
type tetrahedral
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tetrahedral {
center 156,
above 63,
top 166,
bottom 167,
below 320,
parity any,
type tetrahedral
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tetrahedral {
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above 67,
top 159,
bottom 164,
below 324,
parity any,
type tetrahedral
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tetrahedral {
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above 62,
top 171,
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below 325,
parity any,
type tetrahedral
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tetrahedral {
center 175,
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bottom 187,
below 352,
parity any,
type tetrahedral
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tetrahedral {
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top 178,
bottom 185,
below 355,
parity any,
type tetrahedral
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tetrahedral {
center 181,
above 72,
top 180,
bottom 192,
below 358,
parity any,
type tetrahedral
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tetrahedral {
center 186,
above 70,
top 193,
bottom 197,
below 365,
parity any,
type tetrahedral
},
tetrahedral {
center 191,
above 75,
top 194,
bottom 196,
below 375,
parity any,
type tetrahedral
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tetrahedral {
center 195,
above 76,
top 205,
bottom 207,
below 379,
parity any,
type tetrahedral
},
tetrahedral {
center 200,
above 77,
top 199,
bottom 208,
below 387,
parity any,
type tetrahedral
}
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value binary '00000371F07FFE00700000000000000000000000000162C580003060
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value sval "3-[43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxo-ethyl)-
31-(2-guanidinoethyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]
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2,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,9
6-triacontaoxo-22,76,88-trisec-butyl-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-triac
ontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic
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value sval "3-[43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-2
2,76,88-tri(butan-2-yl)-31-(2-carbamimidamidoethyl)-4,55,73-tris(hydroxymethyl
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athia-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]octahe
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value sval "3-[43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-2
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6,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3
a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,4
4,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4
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value sval "3-[43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-2
2,76,88-tri(butan-2-yl)-31-(2-carbamimidamidoethyl)-4,55,73-tris(hydroxymethyl
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80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahe
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value sval "3-[43,49-bis(4-azanylbutyl)-28,46-bis(2-azanyl-2-oxidanyli
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0,63,66,69,72,75,78,81,87,90,93,96-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-[43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-keto-ethyl)
-31-(2-guanidinoethyl)-34-(4-hydroxybenzyl)-91-(1H-indol-3-ylmethyl)-64-isobut
yl-40,94-diisopropyl-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-triacontaketo-67,70-dimethyl-4,55,73-trimethylol
-22,76,88-trisec-butyl-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,3
5,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacycl
o[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/C133H206N38O38S6/c1-15-65(10)103-130(207)159-84(5
3-172)118(195)146-68(13)106(183)145-69(14)107(184)152-79(44-62(4)5)108(185)142
-51-98(179)148-88-57-211-210-56-87-110(187)144-50-97(178)147-77(36-37-100(181)
182)112(189)157-85(54-173)119(196)161-91-60-214-212-58-89(160-120(197)86(55-17
4)158-121(88)198)122(199)150-75(28-20-22-39-134)111(188)155-83(48-96(137)177)1
16(193)149-76(29-21-23-40-135)114(191)166-102(64(8)9)129(206)164-90(59-213-215
-61-92(125(202)168-103)163-127(204)94-31-25-43-171(94)132(209)105(67(12)17-3)1
69-117(194)81(156-128(205)101(63(6)7)167-124(91)201)46-71-49-141-74-27-19-18-2
6-73(71)74)123(200)153-80(45-70-32-34-72(175)35-33-70)115(192)151-78(38-41-140
-133(138)139)113(190)154-82(47-95(136)176)109(186)143-52-99(180)165-104(66(11)
16-2)131(208)170-42-24-30-93(170)126(203)162-87/h18-19,26-27,32-35,49,62-69,75
-94,101-105,141,172-175H,15-17,20-25,28-31,36-48,50-61,134-135H2,1-14H3,(H2,13
6,176)(H2,137,177)(H,142,185)(H,143,186)(H,144,187)(H,145,183)(H,146,195)(H,14
7,178)(H,148,179)(H,149,193)(H,150,199)(H,151,192)(H,152,184)(H,153,200)(H,154
,190)(H,155,188)(H,156,205)(H,157,189)(H,158,198)(H,159,207)(H,160,197)(H,161,
196)(H,162,203)(H,163,204)(H,164,206)(H,165,180)(H,166,191)(H,167,201)(H,168,2
02)(H,169,194)(H,181,182)(H4,138,139,140)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RIRDXKFFFGDMLZ-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 { -78, 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 "3136.3713061"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C133H206N38O38S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3137.7"
},
{
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)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=CNC7=CC=CC
=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)
CC(=O)N)CCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)C
O)CCC(=O)O)CC(C)C)C)C)CO"
},
{
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)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=CNC7=CC=CC
=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)
CC(=O)N)CCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)C
O)CCC(=O)O)CC(C)C)C)C)CO"
},
{
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 { 134, 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 "3135.3679513"
}
},
count {
heavy-atom 215,
atom-chiral 30,
atom-chiral-def 0,
atom-chiral-undef 30,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}