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},
stereo {
tetrahedral {
center 116,
above 60,
top 117,
bottom 123,
below 323,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 120,
above 61,
top 122,
bottom 135,
below 330,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 125,
above 65,
top 130,
bottom 121,
below 335,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 127,
above 63,
top 128,
bottom 143,
below 338,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 129,
above 62,
top 139,
bottom 146,
below 341,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 133,
above 64,
top 136,
bottom 150,
below 349,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 137,
above 68,
top 142,
bottom 134,
below 352,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 145,
above 66,
top 152,
bottom 167,
below 364,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 148,
above 72,
top 160,
bottom 144,
below 365,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 149,
above 70,
top 161,
bottom 147,
below 366,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 154,
above 73,
top 164,
bottom 151,
below 370,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 158,
above 67,
top 162,
bottom 177,
below 379,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 159,
above 69,
top 165,
bottom 169,
below 382,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 163,
above 74,
top 170,
bottom 171,
below 390,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 174,
above 71,
top 188,
bottom 196,
below 409,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 183,
above 78,
top 195,
bottom 182,
below 418,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 193,
above 82,
top 210,
bottom 184,
below 441,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 194,
above 77,
top 206,
bottom 211,
below 442,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 205,
above 84,
top 212,
bottom 207,
below 456,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 223,
above 90,
top 229,
bottom 221,
below 482,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 226,
above 91,
top 232,
bottom 224,
below 491,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 231,
above 87,
top 236,
bottom 242,
below 498,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 241,
above 98,
top 247,
bottom 238,
below 516,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 248,
above 94,
top 256,
bottom 257,
below 522,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 249,
above 99,
top 259,
bottom 245,
below 524,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 263,
above 102,
top 269,
bottom 260,
below 547,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 266,
above 100,
top 271,
bottom 272,
below 551,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 270,
above 103,
top 275,
bottom 268,
below 556,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 277,
above 106,
top 284,
bottom 274,
below 566,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 279,
above 104,
top 287,
bottom 285,
below 568,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 280,
above 105,
top 286,
bottom 281,
below 569,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 295,
above 110,
top 297,
bottom 293,
below 589,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 303,
above 112,
top 304,
bottom 302,
below 600,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 308,
above 113,
top 309,
bottom 307,
below 607,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 312,
above 114,
top 313,
bottom 311,
below 615,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 316,
above 115,
top 319,
bottom 315,
below 620,
parity counterclockwise,
type tetrahedral
}
},
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106,
104,
105,
289,
290,
294,
294,
298,
110,
112,
113,
114,
317,
318,
115,
320,
321,
322,
322
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 112, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 68
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 63
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 148
},
{
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 "2021.10.14"
},
value binary '00000371F07FFE00400000000000000000000000000162C58B163060
C183000000005801FC00001E04100800000D2CE5DE06BFDEF7C99208A80335F77C0082802DB132
B009D9A1BE7C988A7EFEE2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-
1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)p
ropanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-
carboxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoy
l]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]
amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]acetyl]am
ino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pe
ntanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-
3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]a
mino]-4-oxo-butanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxy-butanoyl]am
ino]-3-carboxy-propanoyl]amino]-4-carboxy-butanoyl]amino]-3-hydroxy-propanoyl]
amino]propanoyl]amino]-5-[[(1S)-2-[[(1S)-1-benzyl-2-[(2S)-2-[[(1S)-1-[[(1S)-3-
carboxy-1-[[(1S)-1-carboxy-2-phenyl-ethyl]carbamoyl]propyl]carbamoyl]-3-methyl
-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amin
o]-5-oxo-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[2-[[(2S)-4-amino-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[
[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[[(2
S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2
-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphe
nyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl
]amino]-4-carboxy-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-
oxo-3-phenylpropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-3-(1H-indol-3-y
l)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]
amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-1-oxohex
yl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]-
2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxohexyl]amino]-
3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-ox
omethyl]amino]-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-4-ca
rboxy-1-oxobutyl]amino]-3-carboxy-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amin
o]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2
-[[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan
-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxo
-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2<
I>S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amin
o-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6
-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[
[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2
-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy
propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1
H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimida
midopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexa
noyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoy
l]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopen
tanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-
methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amin
o]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-
3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pr
opanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-
1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo
butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3
-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-
1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)pr
opanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-car
boxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]ami
no]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]
amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]ami
no]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamim
idamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl
]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-car
bonyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutano
yl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoy
l]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-carboxy
-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxo
pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxop
ropan-2-yl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[
[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S
)-1-[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-
[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphen
yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amin
o]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]a
mino]-3-phenyl-propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-3-(1H-indol
-3-yl)propanoyl]amino]ethanoylamino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-3-
methyl-butanoyl]amino]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-5-carbamimi
damido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]pyrrolidin-2-yl]carbonylam
ino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hyd
roxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]a
mino]ethanoylamino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino
]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentan
oyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2
S)-2-[[(2S)-4-methyl-1-[[(2S)-5-oxidanyl-1,5-bis(oxidanylidene)-1-[[(2S)-1-oxi
danyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanyl
idene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2
-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-
1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)p
ropanoyl]amino]-3-hydroxy-propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-car
boxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]a
mino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]ami
no]hexanoyl]prolyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]hexanoyl]amino]
hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]amin
o]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydro
xyphenyl)propanoyl]prolyl]amino]-4-keto-butanoyl]amino]acetyl]amino]propanoyl]
amino]-4-carboxy-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-carboxy-butanoyl
]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-[[(1S)-2-[[(1S)-1-benzyl-
2-[(2S)-2-[[(1S)-1-[[(1S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenyl-ethyl]carbamoy
l]propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidino]-2-keto-ethyl]amino]-
2-keto-1-methyl-ethyl]amino]-5-keto-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C207H308N56O58S/c1-108(2)89-140(186(302)240-135(6
9-74-163(279)280)182(298)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193
(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)11
4(11)230-175(291)132(66-71-160(273)274)234-170(286)113(10)231-191(307)150(105-
265)255-183(299)136(70-75-164(281)282)241-190(306)146(98-165(283)284)249-180(2
96)133(67-72-161(275)276)235-169(285)112(9)229-157(270)101-225-174(290)145(97-
156(213)269)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)
65-61-119)253-199(315)167(110(5)6)257-185(301)129(49-26-30-79-210)243-198(314)
168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)
219)244-178(294)130(51-32-81-221-205(214)215)237-177(293)128(48-25-29-78-209)2
36-176(292)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195
(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)233-159(272)102-226-173(
289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-179(295)131(52-33-82-222
-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-
100-220-107-228-121)248-181(297)134(68-73-162(277)278)239-184(300)137(76-88-32
2-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-11
8-58-62-122(267)63-59-118/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-16
8,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,2
28)(H,225,290)(H,226,289)(H,227,313)(H,229,270)(H,230,291)(H,231,307)(H,232,27
1)(H,233,272)(H,234,286)(H,235,285)(H,236,292)(H,237,293)(H,238,303)(H,239,300
)(H,240,302)(H,241,306)(H,242,308)(H,243,314)(H,244,294)(H,245,288)(H,246,305)
(H,247,295)(H,248,297)(H,249,296)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(
H,254,298)(H,255,299)(H,256,304)(H,257,301)(H,258,311)(H,259,312)(H,273,274)(H
,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,22
1)(H4,216,217,222)(H4,218,219,223)/t112-,113-,114-,125-,127-,128-,129-,130-,13
1-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,
147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IDLFZVILOHSSID-OVLDLUHVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -197, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4540.2660828"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C207H308N56O58S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4541"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O
)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC
(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O
)N)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C
)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCC
CN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC8=CNC9=CC=C
C=C98)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCC(=
O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[
C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@
H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H
](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[
C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=
O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7
C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CCCNC(=N)N)
NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@
H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 186, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4538.2593732"
}
},
count {
heavy-atom 322,
atom-chiral 36,
atom-chiral-def 36,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}