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},
stereo {
tetrahedral {
center 149,
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top 150,
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below 405,
parity clockwise,
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},
tetrahedral {
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top 156,
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below 412,
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},
tetrahedral {
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top 159,
bottom 155,
below 414,
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},
tetrahedral {
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above 85,
top 158,
bottom 161,
below 415,
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},
tetrahedral {
center 163,
above 88,
top 165,
bottom 162,
below 424,
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},
tetrahedral {
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above 87,
top 168,
bottom 172,
below 431,
parity clockwise,
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},
tetrahedral {
center 168,
above 12,
top 173,
bottom 166,
below 435,
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},
tetrahedral {
center 171,
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top 176,
bottom 170,
below 436,
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type tetrahedral
},
tetrahedral {
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280,
110,
288,
113,
584,
115,
112,
116,
111,
299,
300,
118,
117,
320,
120,
312,
312,
122,
337,
124,
335,
121,
131,
125,
348,
349,
669,
350,
123,
58,
367,
368,
360,
361,
133,
134,
366,
366,
377,
378,
138,
379,
379,
141,
385,
145,
144,
148,
400,
401,
402,
403,
404,
404
}
}
}
}
}
},
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 { 146, 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 89
},
{
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 78
},
{
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 178
},
{
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 '00000371F07FFE00700000000000000000000000000162C580003060
C183000000000001F400001E04100800000D3CE5DE06BF9E97C99200A80335F77C0002802DB132
A009D981BE78888A7E3ECAD9339470002FF613D8D827BFDFA28E20000000000000004000000000
000000000000000000'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-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39
S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,88R)-88-[[(2S)-5-ami
no-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-methyl-pentanoyl]a
mino]-3-methyl-butanoyl]amino]-4-carboxy-butanoyl]amino]-5-oxo-pentanoyl]amino
]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amin
o-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxo-propanoyl]amino]-5-
oxo-pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]a
mino]-47-[[(1S)-3-amino-1-carboxy-3-oxo-propyl]carbamoyl]-53-(2-amino-2-oxo-et
hyl)-62-(3-amino-3-oxo-propyl)-24,56-bis(2-carboxyethyl)-83-[(1S)-1-hydroxyeth
yl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H
-imidazol-4-ylmethyl)-18,30,36,59,68-pentaisobutyl-21,39-diisopropyl-27-methyl
-77-[(1R)-1-methylpropyl]-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64
,67,70,73,76,79,82,85,87-hexacosaoxo-3,4,44,45,90,91-hexathia-8,11,14,17,20,23
,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo
[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-5-[[(1S)-1-[[2-[[(1S)-2
-[[(1S)-2-[[(1S)-2-[[(1S,2S)-1-[(2S)-2-[[(1S)-5-amino-1-[[(1S,2S)-1-carboxy-2-
hydroxy-propyl]carbamoyl]pentyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-pr
opyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethy
l]amino]-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]
amino]-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-[[2-[[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,3
9S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,88R)-6-[[(2S)-2-[[(
2S)-2-[[(2S)-5-amino-2-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenyl
propyl]amino]-3-methyl-1-oxobutyl]amino]-1,3-dioxopropyl]amino]-1,5-dioxopenty
l]amino]-3-(1H-imidazol-4-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-8
8-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-amino-1-oxoethyl)amino]-3
-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-4-carboxy-1-oxobutyl]ami
no]-1,5-dioxopentyl]amino]-47-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-oxo
methyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2R)-butan-2-yl]-
24,56-bis(2-carboxyethyl)-83-[(1S)-1-hydroxyethyl]-12,71,80-tris(hydroxymethyl
)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-27-methyl
-18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49
,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4,
44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,6
9,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontan-42-yl]-oxomethyl]am
ino]-1-oxoethyl]amino]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[
(2S)-2-[[[(2S)-6-amino-1-[[(1S,2S)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan
-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-
hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-
3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-y
l]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-[[2-[[(1R,6R,12S,15S
,18S,21S,24S,27S,30S,33S,36S<
/I>,39S,42R,47R,50S,53S,56S,59S
I>,62S,65S,68S,71S,74S,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S
I>)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino
]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[(
2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-amino-2-[
[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl
]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl
)propanoyl]amino]-4-methylpentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy-
3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2
R)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1S)-1-hydroxyethyl
]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1
H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7
,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-he
xacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,2
9,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.1
1.7]dononacontane-42-carbonyl]amino]acetyl]amino]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2S)-1-carboxy-2-hydroxypropyl
]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]a
mino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]am
ino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-ox
opentan-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-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39
S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,88R)-88-[[(2S)-5-ami
no-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]am
ino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-
[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-
phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-oxopropanoyl]amino]-5-oxopent
anoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-
[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-
amino-3-oxopropyl)-77-[(2R)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1S)-1-h
ydroxyethyl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methy
l]-15-(1H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropy
l)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,8
7-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,
26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[
72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-5-[[(2S)-1-[[2-[[(2S)-1-
[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2S)-1-carboxy-2-h
ydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxo
butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpr
opan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamim
idamido-1-oxopentan-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-[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S
,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,88R)-6-[[(2S)-2-[[(2S
)-2-[[(2S)-5-azanyl-2-[[(2S)-3-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-prop
anoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanylidene-propanoyl]amino]-5-oxida
nylidene-pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methyl-pentan
oyl]amino]-88-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-(2-azanylethanoy
lamino)-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidan
ylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-47-[[(2S)-4-azanyl-1
-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]-53-(2-azanyl-2-oxidanyli
dene-ethyl)-62-(3-azanyl-3-oxidanylidene-propyl)-77-[(2R)-butan-2-yl]-12,71,80
-tris(hydroxymethyl)-24,56-bis(3-hydroxy-3-oxopropyl)-33,50,65-tris[(4-hydroxy
phenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2
-methylpropyl)-83-[(1S)-1-oxidanylethyl]-7,10,13,16,19,22,25,28,31,34,37,40,49
,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosakis(oxidanylidene)-21,39-di(pr
opan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,5
4,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontan-42-y
l]carbonylamino]ethanoylamino]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S
,3S)-1-[(2S)-2-[[(2S)-6-azanyl-1-[[(2S,3S)-1,3-bis(oxidanyl)-1-oxidanylidene-b
utan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxida
nyl-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-prop
an-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-p
henyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-5-carbamimidamido-1-oxid
anylidene-pentan-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-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39
S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,83S,88R)-6-[[(2S)-2-[[(2
S)-2-[[(2S)-5-amino-2-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propan
oyl]amino]-3-methyl-butanoyl]amino]-3-keto-propanoyl]amino]-5-keto-pentanoyl]a
mino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-88-[[(2S)
-5-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-(glycylamino)-3-methyl-pent
anoyl]amino]-3-methyl-butanoyl]amino]butanoyl]amino]-5-keto-pentanoyl]amino]-4
7-[[(1S)-3-amino-1-carboxy-3-keto-propyl]carbamoyl]-53-(2-amino-2-keto-ethyl)-
62-(3-amino-3-keto-propyl)-24,56-bis(2-carboxyethyl)-33,50,65-tris(4-hydroxybe
nzyl)-83-[(1S)-1-hydroxyethyl]-15-(1H-imidazol-4-ylmethyl)-18,30,36,59,68-pent
aisobutyl-21,39-diisopropyl-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,
64,67,70,73,76,79,82,85,87-hexacosaketo-27-methyl-12,71,80-trimethylol-77-[(1R
)-1-methylpropyl]-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,
48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacont
ane-42-carbonyl]amino]acetyl]amino]-5-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-2-
[[(1S,2S)-1-[(2S)-2-[[(1S)-5-amino-1-[[(1S,2S)-1-carboxy-2-hydroxy-propyl]carb
amoyl]pentyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]amino]-1-(4-hy
droxybenzyl)-2-keto-ethyl]amino]-1-benzyl-2-keto-ethyl]amino]-1-benzyl-2-keto-
ethyl]amino]-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]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/C256H381N65O77S6/c1-29-130(23)202(311-190(337)103
-258)250(391)315-200(128(19)20)246(387)286-158(75-82-197(347)348)216(357)281-1
54(70-77-186(261)333)220(361)306-181-115-402-403-116-182-241(382)303-176(110-3
23)238(379)293-161(88-122(7)8)224(365)294-167(95-139-53-61-145(328)62-54-139)2
27(368)282-153(69-76-185(260)332)217(358)289-160(87-121(5)6)222(363)283-157(74
-81-196(345)346)219(360)301-173(101-188(263)335)233(374)297-169(97-141-57-65-1
47(330)66-58-141)230(371)307-180(240(381)302-174(254(395)396)102-189(264)336)1
14-401-400-113-179(213(354)272-106-191(338)277-152(72-79-194(341)342)215(356)2
80-150(51-42-84-270-256(266)267)211(352)271-107-192(339)278-165(93-137-46-36-3
2-37-47-137)226(367)296-166(94-138-48-38-33-39-49-138)229(370)298-170(98-142-5
9-67-148(331)68-60-142)236(377)318-205(134(27)326)253(394)321-85-43-52-184(321
)244(385)284-151(50-40-41-83-257)221(362)319-206(135(28)327)255(397)398)309-24
7(388)199(127(17)18)314-234(375)163(90-124(11)12)291-228(369)168(96-140-55-63-
146(329)64-56-140)295-223(364)159(86-120(3)4)288-209(350)132(25)276-214(355)15
6(73-80-195(343)344)285-245(386)198(126(15)16)313-235(376)164(91-125(13)14)292
-232(373)172(100-144-105-269-119-275-144)300-237(378)175(109-322)279-193(340)1
08-273-212(353)178(112-399-404-117-183(308-242(181)383)243(384)317-204(133(26)
325)251(392)304-177(111-324)239(380)316-203(131(24)30-2)249(390)310-182)305-22
5(366)162(89-123(9)10)290-231(372)171(99-143-104-268-118-274-143)299-218(359)1
55(71-78-187(262)334)287-252(393)207(208(265)349)320-248(389)201(129(21)22)312
-210(351)149(259)92-136-44-34-31-35-45-136/h31-39,44-49,53-68,104-105,118-135,
149-184,198-207,322-331H,29-30,40-43,50-52,69-103,106-117,257-259H2,1-28H3,(H2
,260,332)(H2,261,333)(H2,262,334)(H2,263,335)(H2,264,336)(H2,265,349)(H,268,27
4)(H,269,275)(H,271,352)(H,272,354)(H,273,353)(H,276,355)(H,277,338)(H,278,339
)(H,279,340)(H,280,356)(H,281,357)(H,282,368)(H,283,363)(H,284,385)(H,285,386)
(H,286,387)(H,287,393)(H,288,350)(H,289,358)(H,290,372)(H,291,369)(H,292,373)(
H,293,379)(H,294,365)(H,295,364)(H,296,367)(H,297,374)(H,298,370)(H,299,359)(H
,300,378)(H,301,360)(H,302,381)(H,303,382)(H,304,392)(H,305,366)(H,306,361)(H,
307,371)(H,308,383)(H,309,388)(H,310,390)(H,311,337)(H,312,351)(H,313,376)(H,3
14,375)(H,315,391)(H,316,380)(H,317,384)(H,318,377)(H,319,362)(H,320,389)(H,34
1,342)(H,343,344)(H,345,346)(H,347,348)(H,395,396)(H,397,398)(H4,266,267,270)/
t130-,131-,132+,133+,134+,135+,149+,150+,151+,152+,153+,154+,155+,156+,157+,15
8+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,
174+,175+,176+,177+,178+,179+,180+,181+,182-,183+,184+,198+,199+,200+,201+,202
+,203+,204+,205+,206+,207+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YAJCHEVQCOHZDC-QMMNLEPNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -128, 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 "5791.6287098"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C256H381N65O77S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "5794"
},
{
urn {
label "ReferenceStandardization",
name "Structure",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "Bypass - this structure was created from CID 70678557"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC
(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC
(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C
)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC
(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=
CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C
(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O
)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O
)N)NC(=O)C(C(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1
)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O
)CN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@@H](C)[C@H]1C(=O)N[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC
[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O
)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]
(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]
(NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC
(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)C(=O)NCC(=O)N[C@@H](
CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H]
(CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H]([C@H](C)O)C(=O)N8CCC[C
@H]8C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@H](C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C
9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H
](CC2=CNC=N2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[
C@H](CC2=CC=CC=C2)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@H](C)O)NC(=O)[C@H](C
CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)NC(=O)CN"
},
{
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 { 245, 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 "5789.6220002"
}
},
count {
heavy-atom 404,
atom-chiral 52,
atom-chiral-def 52,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}