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single
}
},
stereo {
tetrahedral {
center 84,
above 46,
top 86,
bottom 98,
below 221,
parity any,
type tetrahedral
},
tetrahedral {
center 85,
above 47,
top 89,
bottom 99,
below 222,
parity any,
type tetrahedral
},
tetrahedral {
center 92,
above 48,
top 94,
bottom 96,
below 235,
parity any,
type tetrahedral
},
tetrahedral {
center 93,
above 49,
top 95,
bottom 97,
below 236,
parity any,
type tetrahedral
},
tetrahedral {
center 96,
above 92,
top 100,
bottom 102,
below 237,
parity any,
type tetrahedral
},
tetrahedral {
center 97,
above 93,
top 101,
bottom 103,
below 238,
parity any,
type tetrahedral
},
tetrahedral {
center 104,
above 50,
top 113,
bottom 114,
below 253,
parity any,
type tetrahedral
},
tetrahedral {
center 107,
above 51,
top 115,
bottom 117,
below 254,
parity any,
type tetrahedral
},
tetrahedral {
center 108,
above 52,
top 105,
bottom 112,
below 255,
parity any,
type tetrahedral
},
tetrahedral {
center 111,
above 53,
top 106,
bottom 116,
below 262,
parity any,
type tetrahedral
},
tetrahedral {
center 118,
above 54,
top 121,
bottom 128,
below 272,
parity any,
type tetrahedral
},
tetrahedral {
center 121,
above 118,
top 126,
bottom 129,
below 280,
parity any,
type tetrahedral
},
tetrahedral {
center 124,
above 56,
top 123,
bottom 127,
below 281,
parity any,
type tetrahedral
},
tetrahedral {
center 137,
above 57,
top 147,
bottom 149,
below 306,
parity any,
type tetrahedral
},
tetrahedral {
center 145,
above 60,
top 141,
bottom 153,
below 315,
parity any,
type tetrahedral
},
tetrahedral {
center 146,
above 61,
top 140,
bottom 154,
below 316,
parity any,
type tetrahedral
},
tetrahedral {
center 148,
above 63,
top 144,
bottom 158,
below 320,
parity any,
type tetrahedral
},
tetrahedral {
center 150,
above 59,
top 155,
bottom 156,
below 321,
parity any,
type tetrahedral
},
tetrahedral {
center 152,
above 65,
top 151,
bottom 160,
below 322,
parity any,
type tetrahedral
},
tetrahedral {
center 157,
above 66,
top 159,
bottom 169,
below 330,
parity any,
type tetrahedral
},
tetrahedral {
center 162,
above 69,
top 161,
bottom 166,
below 334,
parity any,
type tetrahedral
},
tetrahedral {
center 163,
above 64,
top 170,
bottom 171,
below 338,
parity any,
type tetrahedral
},
tetrahedral {
center 164,
above 62,
top 175,
bottom 176,
below 339,
parity any,
type tetrahedral
},
tetrahedral {
center 167,
above 68,
top 168,
bottom 174,
below 344,
parity any,
type tetrahedral
},
tetrahedral {
center 173,
above 67,
top 187,
bottom 189,
below 350,
parity any,
type tetrahedral
},
tetrahedral {
center 185,
above 74,
top 183,
bottom 192,
below 368,
parity any,
type tetrahedral
},
tetrahedral {
center 186,
above 71,
top 188,
bottom 196,
below 369,
parity any,
type tetrahedral
},
tetrahedral {
center 190,
above 70,
top 198,
bottom 202,
below 376,
parity any,
type tetrahedral
},
tetrahedral {
center 191,
above 75,
top 194,
bottom 195,
below 377,
parity any,
type tetrahedral
},
tetrahedral {
center 194,
above 191,
top 201,
bottom 204,
below 384,
parity any,
type tetrahedral
},
tetrahedral {
center 203,
above 76,
top 208,
bottom 211,
below 398,
parity any,
type tetrahedral
},
tetrahedral {
center 205,
above 78,
top 206,
bottom 215,
below 404,
parity any,
type tetrahedral
}
},
coords {
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type {
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9-benzyl-22,34,46,91-tetra(butan-2-yl)-79-(3-carbamimidamidopropyl)-10,37,55-t
ris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-40,43-dimethyl-2,5,8,11,14,17,
20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hen
triacontaoxo-16,70,88-tri(propan-2-yl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15
,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99
-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-y
l]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-[61,67-bis(4-azanylbutyl)-64,82-bis(2-azanyl-2-oxidanyli
dene-ethyl)-22,34,46,91-tetra(butan-2-yl)-79-(3-carbamimidamidopropyl)-10,37,5
5-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-40,43-dimethyl-2,5,8,11,14,
17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-
hentriacontakis(oxidanylidene)-19-(phenylmethyl)-16,70,88-tri(propan-2-yl)-1a,
2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60
,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.43
1,73.024,28.093,97]hendecahectan-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-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-keto-ethyl)
-19-benzyl-79-(3-guanidinopropyl)-76-(4-hydroxybenzyl)-16,70,88-triisopropyl-2
,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,8
6,89,92,98-hentriacontaketo-40,43-dimethyl-10,37,55-trimethylol-22,34,46,91-te
trasec-butyl-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,4
5,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[5
0.47.4.413,58.431,73.024,28.093,97]hendecahectan-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/C137H216N38O39S6/c1-17-68(11)105-130(208)147-54-9
9(183)151-89-60-216-215-59-88-112(190)146-53-98(182)150-80(42-43-101(185)186)1
15(193)159-86(57-177)121(199)163-92-63-219-217-61-90(162-122(200)87(58-178)160
-123(89)201)124(202)154-77(33-24-26-44-138)113(191)157-84(52-97(141)181)118(19
6)152-78(34-25-27-45-139)116(194)168-104(67(9)10)132(210)166-91(125(203)155-81
(50-75-38-40-76(179)41-39-75)117(195)153-79(35-28-46-144-137(142)143)114(192)1
56-83(51-96(140)180)111(189)145-55-100(184)167-102(65(5)6)133(211)173-108(71(1
4)20-4)136(214)175-48-29-36-94(175)128(206)164-88)62-218-220-64-93(127(205)171
-106(69(12)18-2)134(212)161-85(56-176)120(198)149-72(15)109(187)148-73(16)110(
188)170-105)165-129(207)95-37-30-47-174(95)135(213)107(70(13)19-3)172-119(197)
82(49-74-31-22-21-23-32-74)158-131(209)103(66(7)8)169-126(92)204/h21-23,31-32,
38-41,65-73,77-95,102-108,176-179H,17-20,24-30,33-37,42-64,138-139H2,1-16H3,(H
2,140,180)(H2,141,181)(H,145,189)(H,146,190)(H,147,208)(H,148,187)(H,149,198)(
H,150,182)(H,151,183)(H,152,196)(H,153,195)(H,154,202)(H,155,203)(H,156,192)(H
,157,191)(H,158,209)(H,159,193)(H,160,201)(H,161,212)(H,162,200)(H,163,199)(H,
164,206)(H,165,207)(H,166,210)(H,167,184)(H,168,194)(H,169,204)(H,170,188)(H,1
71,205)(H,172,197)(H,173,211)(H,185,186)(H4,142,143,144)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MCPAVUVFXDDCOR-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 { -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 "3210.4444711"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C137H216N38O39S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3211.8"
},
{
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=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CCCC
7C(=O)N3)C(C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)C
CCCN)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=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CCCC
7C(=O)N3)C(C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)C
CCCN)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 { 135, 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 "3209.4411162"
}
},
count {
heavy-atom 220,
atom-chiral 32,
atom-chiral-def 0,
atom-chiral-undef 32,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}