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}
},
stereo {
tetrahedral {
center 110,
above 62,
top 111,
bottom 117,
below 269,
parity any,
type tetrahedral
},
tetrahedral {
center 114,
above 63,
top 115,
bottom 116,
below 276,
parity any,
type tetrahedral
},
tetrahedral {
center 116,
above 114,
top 118,
bottom 120,
below 277,
parity any,
type tetrahedral
},
tetrahedral {
center 119,
above 64,
top 121,
bottom 126,
below 282,
parity any,
type tetrahedral
},
tetrahedral {
center 123,
above 65,
top 122,
bottom 125,
below 287,
parity any,
type tetrahedral
},
tetrahedral {
center 131,
above 67,
top 132,
bottom 139,
below 306,
parity any,
type tetrahedral
},
tetrahedral {
center 133,
above 66,
top 141,
bottom 142,
below 309,
parity any,
type tetrahedral
},
tetrahedral {
center 137,
above 68,
top 136,
bottom 138,
below 314,
parity any,
type tetrahedral
},
tetrahedral {
center 143,
above 71,
top 140,
bottom 146,
below 319,
parity any,
type tetrahedral
},
tetrahedral {
center 145,
above 69,
top 150,
bottom 153,
below 324,
parity any,
type tetrahedral
},
tetrahedral {
center 147,
above 70,
top 152,
bottom 154,
below 328,
parity any,
type tetrahedral
},
tetrahedral {
center 150,
above 15,
top 145,
bottom 156,
below 332,
parity any,
type tetrahedral
},
tetrahedral {
center 151,
above 74,
top 149,
bottom 158,
below 333,
parity any,
type tetrahedral
},
tetrahedral {
center 152,
above 17,
top 147,
bottom 160,
below 334,
parity any,
type tetrahedral
},
tetrahedral {
center 159,
above 73,
top 164,
bottom 169,
below 343,
parity any,
type tetrahedral
},
tetrahedral {
center 163,
above 75,
top 170,
bottom 173,
below 353,
parity any,
type tetrahedral
},
tetrahedral {
center 166,
above 77,
top 162,
bottom 174,
below 357,
parity any,
type tetrahedral
},
tetrahedral {
center 168,
above 79,
top 165,
bottom 172,
below 358,
parity any,
type tetrahedral
},
tetrahedral {
center 172,
above 25,
top 168,
bottom 181,
below 363,
parity any,
type tetrahedral
},
tetrahedral {
center 177,
above 78,
top 191,
bottom 194,
below 369,
parity any,
type tetrahedral
},
tetrahedral {
center 178,
above 84,
top 175,
bottom 189,
below 370,
parity any,
type tetrahedral
},
tetrahedral {
center 179,
above 81,
top 187,
bottom 195,
below 371,
parity any,
type tetrahedral
},
tetrahedral {
center 184,
above 86,
top 180,
bottom 192,
below 380,
parity any,
type tetrahedral
},
tetrahedral {
center 186,
above 87,
top 185,
bottom 204,
below 381,
parity any,
type tetrahedral
},
tetrahedral {
center 188,
above 83,
top 207,
bottom 208,
below 384,
parity any,
type tetrahedral
},
tetrahedral {
center 193,
above 85,
top 198,
bottom 205,
below 394,
parity any,
type tetrahedral
},
tetrahedral {
center 203,
above 89,
top 190,
bottom 220,
below 403,
parity any,
type tetrahedral
},
tetrahedral {
center 225,
above 93,
top 224,
bottom 231,
below 437,
parity any,
type tetrahedral
},
tetrahedral {
center 226,
above 90,
top 234,
bottom 235,
below 438,
parity any,
type tetrahedral
},
tetrahedral {
center 229,
above 91,
top 236,
bottom 237,
below 445,
parity any,
type tetrahedral
},
tetrahedral {
center 231,
above 43,
top 225,
bottom 238,
below 448,
parity any,
type tetrahedral
},
tetrahedral {
center 232,
above 97,
top 230,
bottom 233,
below 449,
parity any,
type tetrahedral
},
tetrahedral {
center 241,
above 98,
top 247,
bottom 248,
below 468,
parity any,
type tetrahedral
},
tetrahedral {
center 242,
above 101,
top 240,
bottom 250,
below 470,
parity any,
type tetrahedral
},
tetrahedral {
center 244,
above 99,
top 251,
bottom 252,
below 471,
parity any,
type tetrahedral
},
tetrahedral {
center 249,
above 103,
top 253,
bottom 254,
below 479,
parity any,
type tetrahedral
},
tetrahedral {
center 256,
above 105,
top 260,
bottom 262,
below 491,
parity any,
type tetrahedral
},
tetrahedral {
center 258,
above 106,
top 257,
bottom 265,
below 494,
parity any,
type tetrahedral
}
},
coords {
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type {
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{ -5, 10, 1 },
{ -5035, 10, -2 },
{ -5015, 10, -2 }
},
style {
annotation {
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aid1 {
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},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 943, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 65
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 58
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 50
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE00700000000000000000000000000162C000003060
00000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020
000988818E08888A763E82D93394700026F613989807BFDFA28E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[34-(4-aminobutyl)-40-(2-amino-2-oxo-ethyl)-58-benzyl-10
,13,22,46-tetrakis(carboxymethyl)-16,37,76-tris(3-guanidinopropyl)-4,55,70,97-
tetrakis(1-hydroxyethyl)-3a,19-bis(hydroxymethyl)-a-[(4-hydroxyphenyl)methyl]-
12a,28-diisobutyl-79,91-diisopropyl-6a,9a-dimethyl-1a,2,4a,5,7a,8,10a,11,13a,1
4,16a,17,20,23,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,83,89,92,
95,98-heptatriacontaoxo-82-sec-butyl-19a,20a,23a,24a,27a,28a-hexathia-2a,3,5a,
6,8a,9,11a,12,14a,15,17a,18,21,24,27,30,33,36,39,42,45,48,54,57,60,63,66,69,72
,75,78,81,84,90,93,96,99-heptatriacontazahexacyclo[59.56.4.47,73.431,94.048,52
.084,88]nonacosahectan-67-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[34-(4-aminobutyl)-40-(2-amino-2-oxoethyl)-82-butan-2-yl
-16,37,76-tris(3-carbamimidamidopropyl)-10,13,22,46-tetrakis(carboxymethyl)-4,
55,70,97-tetrakis(1-hydroxyethyl)-3a,19-bis(hydroxymethyl)-a-[(4-hydroxyphenyl
)methyl]-6a,9a-dimethyl-12a,28-bis(2-methylpropyl)-1a,2,4a,5,7a,8,10a,11,13a,1
4,16a,17,20,23,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,83,89,92,
95,98-heptatriacontaoxo-58-(phenylmethyl)-79,91-di(propan-2-yl)-19a,20a,23a,24
a,27a,28a-hexathia-2a,3,5a,6,8a,9,11a,12,14a,15,17a,18,21,24,27,30,33,36,39,42
,45,48,54,57,60,63,66,69,72,75,78,81,84,90,93,96,99-heptatriacontazahexacyclo[
59.56.4.47,73.431,94.048,52.084,88]nonacosahectan-67-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[34-(4-aminobutyl)-40-(2-amino-2-oxoethyl)-58-benzyl-82-
butan-2-yl-16,37,76-tris(3-carbamimidamidopropyl)-10,13,22,46-tetrakis(carboxy
methyl)-4,55,70,97-tetrakis(1-hydroxyethyl)-3a,19-bis(hydroxymethyl)-a-[(4-hydroxyphenyl)methyl]-6a,9a-dimethyl-12a,28-bi
s(2-methylpropyl)-1a,2,4a,5,7a,8,10a,11,13a
,14,16a,17,20,23,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,
83,89,92,95,98-heptatriacontaoxo-79,91-di(propan-2-yl)-19a,20a,2
3a,24a,27a,28a-hexathia-2a,3,5a,6,8<
I>a,9,11a,12,14a,15,17a,18,21,24,27,30,33,36,39,42,45
,48,54,57,60,63,66,69,72,75,78,81,84,90,93,96,99-heptatriacontazahexacyclo[59.
56.4.47,73.431,94.048,52.084,88]no
nacosahectan-67-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-[34-(4-aminobutyl)-40-(2-amino-2-oxoethyl)-58-benzyl-82-
butan-2-yl-16,37,76-tris(3-carbamimidamidopropyl)-10,13,22,46-tetrakis(carboxy
methyl)-4,55,70,97-tetrakis(1-hydroxyethyl)-3a,19-bis(hydroxymethyl)-a-[(4-hyd
roxyphenyl)methyl]-6a,9a-dimethyl-12a,28-bis(2-methylpropyl)-1a,2,4a,5,7a,8,10
a,11,13a,14,16a,17,20,23,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80
,83,89,92,95,98-heptatriacontaoxo-79,91-di(propan-2-yl)-19a,20a,23a,24a,27a,28
a-hexathia-2a,3,5a,6,8a,9,11a,12,14a,15,17a,18,21,24,27,30,33,36,39,42,45,48,5
4,57,60,63,66,69,72,75,78,81,84,90,93,96,99-heptatriacontazahexacyclo[59.56.4.
47,73.431,94.048,52.084,88]nonacosahectan-67-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-[34-(4-azanylbutyl)-40-(2-azanyl-2-oxidanylidene-ethyl)-
82-butan-2-yl-16,37,76-tris(3-carbamimidamidopropyl)-4,55,70,97-tetrakis(1-hyd
roxyethyl)-3a,19-bis(hydroxymethyl)-10,13,22,46-tetrakis(2-hydroxy-2-oxoethyl)
-a-[(4-hydroxyphenyl)methyl]-6a,9a-dimethyl-12a,28-bis(2-methylpropyl)-1a,2,4a
,5,7a,8,10a,11,13a,14,16a,17,20,23,26,29,32,35,38,41,44,47,53,56,59,62,65,68,7
1,74,77,80,83,89,92,95,98-heptatriacontakis(oxidanylidene)-58-(phenylmethyl)-7
9,91-di(propan-2-yl)-19a,20a,23a,24a,27a,28a-hexathia-2a,3,5a,6,8a,9,11a,12,14
a,15,17a,18,21,24,27,30,33,36,39,42,45,48,54,57,60,63,66,69,72,75,78,81,84,90,
93,96,99-heptatriacontazahexacyclo[59.56.4.47,73.431,94.048,52.084,88]nonacosa
hectan-67-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-[34-(4-aminobutyl)-40-(2-amino-2-keto-ethyl)-58-benzyl-1
0,13,22,46-tetrakis(carboxymethyl)-16,37,76-tris(3-guanidinopropyl)-a-(4-hydro
xybenzyl)-4,55,70,97-tetrakis(1-hydroxyethyl)-12a,28-diisobutyl-79,91-diisopro
pyl-1a,2,4a,5,7a,8,10a,11,13a,14,16a,17,20,23,26,29,32,35,38,41,44,47,53,56,59
,62,65,68,71,74,77,80,83,89,92,95,98-heptatriacontaketo-6a,9a-dimethyl-3a,19-d
imethylol-82-sec-butyl-19a,20a,23a,24a,27a,28a-hexathia-2a,3,5a,6,8a,9,11a,12,
14a,15,17a,18,21,24,27,30,33,36,39,42,45,48,54,57,60,63,66,69,72,75,78,81,84,9
0,93,96,99-heptatriacontazahexacyclo[59.56.4.47,73.431,94.048,52.084,88]nonaco
sahectan-67-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/C159H248N48O55S6/c1-17-73(10)119-156(262)207-47-2
7-35-106(207)147(253)200-117(71(6)7)149(255)196-104-68-268-265-65-101-142(248)
183-83(30-21-22-42-160)130(236)181-84(31-23-43-168-157(162)163)131(237)186-92(
52-107(161)215)127(233)172-59-110(218)179-96(56-116(228)229)155(261)206-46-26-
34-105(206)148(254)205-123(79(16)213)152(258)190-90(50-80-28-19-18-20-29-80)13
7(243)194-99-63-263-264-64-100(180-111(219)60-171-126(232)88(48-69(2)3)185-125
(231)75(12)175-124(230)74(11)176-140(246)97(61-208)193-136(242)91(51-81-36-38-
82(214)39-37-81)191-151(257)120(76(13)210)204-146(104)252)145(251)203-122(78(1
5)212)154(260)198-103(67-267-266-66-102(143(249)184-86(33-25-45-170-159(166)16
7)133(239)199-118(72(8)9)150(256)201-119)197-153(259)121(77(14)211)202-134(240
)87(40-41-112(220)221)177-108(216)57-174-129(99)235)144(250)189-95(55-115(226)
227)139(245)188-94(54-114(224)225)138(244)182-85(32-24-44-169-158(164)165)132(
238)192-98(62-209)141(247)187-93(53-113(222)223)128(234)173-58-109(217)178-89(
49-70(4)5)135(241)195-101/h18-20,28-29,36-39,69-79,83-106,117-123,208-214H,17,
21-27,30-35,40-68,160H2,1-16H3,(H2,161,215)(H,171,232)(H,172,233)(H,173,234)(H
,174,235)(H,175,230)(H,176,246)(H,177,216)(H,178,217)(H,179,218)(H,180,219)(H,
181,236)(H,182,244)(H,183,248)(H,184,249)(H,185,231)(H,186,237)(H,187,247)(H,1
88,245)(H,189,250)(H,190,258)(H,191,257)(H,192,238)(H,193,242)(H,194,243)(H,19
5,241)(H,196,255)(H,197,259)(H,198,260)(H,199,239)(H,200,253)(H,201,256)(H,202
,240)(H,203,251)(H,204,252)(H,205,254)(H,220,221)(H,222,223)(H,224,225)(H,226,
227)(H,228,229)(H4,162,163,168)(H4,164,165,169)(H4,166,167,170)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CFRTULIKXDWFLG-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 { -142, 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 "3902.6442461"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C159H248N48O55S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3904.4"
},
{
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)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC(
C(=O)NC(C(=O)NCC(=O)NC(C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NC6CSSCC(C(=O)NC(C(=O)
NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)CNC6=O
)CCC(=O)O)C(C)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4
)CC(C)C)CC(=O)O)CO)CCCNC(=N)N)CC(=O)O)CC(=O)O)C(C)O)NC(=O)CNC(=O)C(NC(=O)C(NC(
=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C(C)O)CC7=CC=C(C=C7)O)CO)C)C)CC(C)C)CC8=CC=
CC=C8)C(C)O)CC(=O)O)CC(=O)N)CCCNC(=N)N)CCCCN)C(C)C"
},
{
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)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC(
C(=O)NC(C(=O)NCC(=O)NC(C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NC6CSSCC(C(=O)NC(C(=O)
NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)CNC6=O
)CCC(=O)O)C(C)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4
)CC(C)C)CC(=O)O)CO)CCCNC(=N)N)CC(=O)O)CC(=O)O)C(C)O)NC(=O)CNC(=O)C(NC(=O)C(NC(
=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C(C)O)CC7=CC=C(C=C7)O)CO)C)C)CC(C)C)CC8=CC=
CC=C8)C(C)O)CC(=O)O)CC(=O)N)CCCNC(=N)N)CCCCN)C(C)C"
},
{
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 { 179, 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 "3901.6408912"
}
},
count {
heavy-atom 268,
atom-chiral 38,
atom-chiral-def 0,
atom-chiral-undef 38,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}