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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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below 469,
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tetrahedral {
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{ 216412, 10, -4 },
{ 226988, 10, -4 },
{ 210488, 10, -4 },
{ -228504, 10, -4 },
{ -226235, 10, -4 },
{ -217765, 10, -4 },
{ -220035, 10, -4 },
{ -241235, 10, -4 },
{ -191235, 10, -4 },
{ -253961, 10, -4 },
{ -247058, 10, -4 },
{ -226935, 10, -4 },
{ -236235, 10, -4 },
{ -241935, 10, -4 },
{ -266235, 10, -4 },
{ -250035, 10, -4 },
{ -274335, 10, -4 },
{ -274335, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
87,
88,
89,
90,
95,
100,
102,
106,
108,
117,
122,
124,
136,
139,
148,
150,
152,
154,
159,
161,
164,
167,
176,
178,
188,
191,
193,
193,
194,
196,
198,
201,
201,
208,
209,
213,
214,
216,
217,
218,
220,
221,
227,
231,
233,
233,
234,
235,
236,
237
},
aid2 {
103,
44,
45,
43,
46,
48,
47,
49,
50,
51,
53,
54,
52,
56,
55,
174,
61,
59,
58,
62,
66,
57,
63,
64,
70,
72,
208,
209,
73,
71,
28,
213,
214,
217,
218,
220,
221,
80,
219,
219,
224,
224,
85,
86,
234,
235,
236,
237,
238,
238
}
}
}
}
}
},
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 { 771, 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 "2021.10.14"
},
value ival 48
},
{
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 52
},
{
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 118
},
{
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 '00000371F07FFE000000000000000000000000000000000000003060
C0000000000000015000001E00100800000D3CE19806330E82C00200A80221D23800020000A020
000988818E08888A763E82993394700026F613989807BFCBA08E20000000000000004000000000
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 "(3S)-4-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-4-
amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-2
-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-
1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-ca
rbamoyl-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-me
thyl-butyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carb
amoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamo
yl]pentyl]carbamoyl]-4-guanidino-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(h
ydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-oxo-butyl]ami
no]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]
carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]amino]-1-[(4-hydroxyphenyl)methy
l]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]car
bamoyl]-2-hydroxy-propyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl
]amino]-1-methyl-2-oxo-ethyl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphen
yl)propanoyl]amino]propanoyl]amino]-4-oxo-butanoic 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 "(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-
amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1
-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-
1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-am
ino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino
]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-
1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]
amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidami
do-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]
amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropa
n-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]
-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxy
phenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopen
tan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]ami
no]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[[(2S)
-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-4-oxobutano
ic 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 "(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[
(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-[[(2S)-
1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2
S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-
[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S
)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-
oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2
-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-
1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopen
tan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amin
o]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopen
tan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1
-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-
5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl
]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydrox
y-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan
-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3
-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic 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 "(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-
amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1
-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-
1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-am
ino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino
]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-
1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]
amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidami
do-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]
amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropa
n-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]
-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxy
phenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopen
tan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]ami
no]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[[(2S)
-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic 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 "(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-
azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)
-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(
2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)
-1-azanyl-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-ox
idanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-m
ethyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)buta
n-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl-1-oxidanyliden
e-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylide
ne-hexan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-1-ox
idanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4
-methyl-1-oxidanylidene-pentan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]a
mino]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]
amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]a
mino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)
-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]ami
no]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-
2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylide
ne-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-[[(2R)-2-[[(2S)-2-a
zanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxidanylidene-buta
noic 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 "(3S)-4-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-4-
amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-2
-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-
1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-ca
rbamoyl-4-guanidino-butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-methyl-b
utyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-keto-ethyl]carbamoyl
]-4-keto-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]p
entyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-
1-methylol-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-keto-butyl]amino]-2-ke
to-1-methyl-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamo
yl]pentyl]carbamoyl]-4-guanidino-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl
]amino]-2-keto-1-methylol-ethyl]carbamoyl]-4-keto-butyl]carbamoyl]-2-hydroxy-p
ropyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-1-m
ethyl-ethyl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amin
o]propanoyl]amino]-4-keto-butyric 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/C152H252N44O42/c1-22-79(15)118(194-125(214)84(20)
171-135(224)107(68-115(206)207)181-124(213)81(17)169-126(215)91(155)65-87-41-4
5-89(201)46-42-87)147(236)189-106(66-86-34-25-24-26-35-86)141(230)196-120(85(2
1)200)149(238)180-99(51-54-114(158)205)132(221)190-111(72-199)145(234)185-105(
67-88-43-47-90(202)48-44-88)140(229)178-96(40-33-59-168-152(164)165)128(217)17
7-94(37-28-30-56-154)133(222)193-117(78(13)14)146(235)187-100(60-73(3)4)134(22
3)170-82(18)123(212)175-97(49-52-112(156)203)130(219)183-103(63-76(9)10)138(22
7)191-109(70-197)143(232)172-83(19)122(211)174-95(39-32-58-167-151(162)163)127
(216)176-93(36-27-29-55-153)129(218)182-102(62-75(7)8)137(226)184-101(61-74(5)
6)136(225)179-98(50-53-113(157)204)131(220)186-108(69-116(208)209)142(231)195-
119(80(16)23-2)148(237)188-104(64-77(11)12)139(228)192-110(71-198)144(233)173-
92(121(159)210)38-31-57-166-150(160)161/h24-26,34-35,41-48,73-85,91-111,117-12
0,197-202H,22-23,27-33,36-40,49-72,153-155H2,1-21H3,(H2,156,203)(H2,157,204)(H
2,158,205)(H2,159,210)(H,169,215)(H,170,223)(H,171,224)(H,172,232)(H,173,233)(
H,174,211)(H,175,212)(H,176,216)(H,177,217)(H,178,229)(H,179,225)(H,180,238)(H
,181,213)(H,182,218)(H,183,219)(H,184,226)(H,185,234)(H,186,220)(H,187,235)(H,
188,237)(H,189,236)(H,190,221)(H,191,227)(H,192,228)(H,193,222)(H,194,214)(H,1
95,231)(H,196,230)(H,206,207)(H,208,209)(H4,160,161,166)(H4,162,163,167)(H4,16
4,165,168)/t79-,80-,81+,82-,83-,84-,85+,91-,92-,93-,94-,95-,96-,97-,98-,99-,10
0-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,117-,118-,119-,120-/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XOZMWINMZMMOBR-HRDSVTNWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -107, 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 "3366.8969331"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C152H252N44O42"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3367.9"
},
{
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)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)
N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(
C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O
)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C
CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCNC
(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N"
},
{
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](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C
@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(
=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)
C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=
O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=
O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H
](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=
O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)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 { 145, 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 "3365.8935782"
}
},
count {
heavy-atom 238,
atom-chiral 32,
atom-chiral-def 32,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}