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tetrahedral {
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},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic
},
aid1 {
59,
59,
93,
93,
94,
94,
95,
98,
99,
100,
102,
116,
117,
117,
120,
123,
130,
130,
136,
137,
141,
148,
149,
149,
154,
155,
159,
162,
163,
168,
170,
171,
172,
178,
183,
184,
190,
197,
198,
198,
200,
203,
207,
211,
212,
220,
223,
224,
229,
232,
233,
235,
241,
243,
243,
244,
245,
246,
249,
250,
253,
258,
261,
264
},
aid2 {
135,
137,
264,
266,
265,
266,
52,
53,
114,
54,
55,
56,
130,
135,
58,
57,
137,
148,
60,
154,
61,
159,
162,
163,
160,
63,
160,
171,
172,
66,
68,
177,
177,
67,
70,
69,
72,
76,
211,
212,
77,
78,
80,
223,
224,
81,
225,
225,
82,
83,
38,
87,
88,
245,
246,
44,
249,
250,
252,
252,
90,
91,
92,
265
}
}
}
}
}
},
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 { 876, 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 55
},
{
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 54
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 132
},
{
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 '00000371F07FFE00000000000000000000000000000162C000003060
C180000000005801FC00001E00100800000D3CE19E063FDEF6C99200A80335F77C0082802DB132
A009D9A1BE7C988A7EFEC2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000
040000000000000000'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 "(4S)-5-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)
-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-
yl)propanoyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]acetyl]amino]-3-h
ydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-h
ydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-
hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propano
yl]amino]-4-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]acetyl]amino]-5-o
xo-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(1S)-1-[[(1S)-1-benzyl
-2-[[(1S,2S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-1-(carb
oxymethylcarbamoyl)-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidin
o-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indo
l-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-buty
l]amino]-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]amino]-6-oxo-hexyl]amino]-4-(
hexadecanoylamino)-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 "2021.05.07"
},
value sval "(4S)-5-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)
-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-
yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amino]-1-oxoeth
yl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-
oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-3-me
thyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amin
o]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-carbox
y-1-oxobutyl]amino]-1-oxoethyl]amino]-1,5-dioxopentyl]amino]-1-oxopropyl]amino
]-1-oxopropyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-
1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxym
ethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-
3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3
-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl
]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-ox
ohexyl]amino]-5-oxo-4-(1-oxohexadecylamino)pentanoic 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 "(4S)-5-[[(5S)-5-[[(2S)-2-[[(2S
)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl
)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydr
oxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxy
propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypr
opanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4
-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]a
mino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-
(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-y
l]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1
H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-
1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-
2-yl]amino]-6-oxohexyl]amino]-4-(hexadecanoylamino)-5-oxopentanoic 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 "(4S)-5-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)
-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-
yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hy
droxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydro
xypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy
propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]
-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl
]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)
-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamim
idamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo
pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]a
mino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-meth
yl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobut
an-2-yl]amino]-6-oxohexyl]amino]-4-(hexadecanoylamino)-5-oxopentanoic 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 "(4S)-5-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)
-2-[[(2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-
yl)propanoyl]amino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino
]ethanoylamino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidany
l-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butan
oyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-pro
panoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-
oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-5-oxidanylidene-pentan
oyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(
2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carba
mimidamido-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-pentan-2-yl]amino]-2-
oxidanylidene-ethyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxida
nylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-i
ndol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amin
o]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan
-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-6-oxidanylide
ne-hexyl]amino]-4-(hexadecanoylamino)-5-oxidanylidene-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S)-5-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)
-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-
yl)propanoyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]acetyl]amino]-3-h
ydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-h
ydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-
hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propano
yl]amino]-4-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]acetyl]amino]-5-k
eto-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(1S)-1-[[(1S)-1-benzy
l-2-[[(1S,2S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-1-(car
boxymethylcarbamoyl)-4-guanidino-butyl]amino]-2-keto-ethyl]carbamoyl]-4-guanid
ino-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-in
dol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-2-methyl-
butyl]amino]-2-keto-ethyl]carbamoyl]-3-carboxy-propyl]amino]-6-keto-hexyl]amin
o]-5-keto-4-palmitamido-valeric 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/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-2
9-30-37-53-128(223)193-112(59-64-132(227)228)148(244)180-68-41-40-50-111(154(2
50)199-116(62-67-135(233)234)155(251)204-120(73-100-44-33-31-34-45-100)160(256
)214-140(93(11)19-2)168(264)192-97(15)146(242)201-122(76-103-79-183-108-49-39-
38-48-106(103)108)158(254)203-118(72-90(5)6)159(255)212-138(91(7)8)166(262)200
-110(52-43-70-182-172(177)178)150(246)184-81-129(224)194-109(51-42-69-181-171(
175)176)149(245)187-84-137(237)238)196-144(240)95(13)189-143(239)94(12)191-153
(249)115(58-63-127(174)222)195-130(225)82-185-152(248)114(61-66-134(231)232)19
8-156(252)117(71-89(3)4)202-157(253)119(75-102-54-56-105(221)57-55-102)205-163
(259)124(85-216)208-165(261)126(87-218)209-167(263)139(92(9)10)213-162(258)123
(78-136(235)236)206-164(260)125(86-217)210-170(266)142(99(17)220)215-161(257)1
21(74-101-46-35-32-36-47-101)207-169(265)141(98(16)219)211-131(226)83-186-151(
247)113(60-65-133(229)230)197-145(241)96(14)190-147(243)107(173)77-104-80-179-
88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,138-142,183,216-22
1H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,180
,244)(H,184,246)(H,185,248)(H,186,247)(H,187,245)(H,189,239)(H,190,243)(H,191,
249)(H,192,264)(H,193,223)(H,194,224)(H,195,225)(H,196,240)(H,197,241)(H,198,2
52)(H,199,250)(H,200,262)(H,201,242)(H,202,253)(H,203,254)(H,204,251)(H,205,25
9)(H,206,260)(H,207,265)(H,208,261)(H,209,263)(H,210,266)(H,211,226)(H,212,255
)(H,213,258)(H,214,256)(H,215,257)(H,227,228)(H,229,230)(H,231,232)(H,233,234)
(H,235,236)(H,237,238)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98
+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,12
2-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KAIWQAZASNVPLR-QCIJIYAXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -34, 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 "3749.9498161"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C172H265N43O51"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3751"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)NCCCCC(C(=O)NC(CCC(=O
)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(
=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N
CC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C
C(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=
O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C
(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC[C@@H](C(=O
)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@
@H](C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C
(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@H
](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]
(CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](
C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC
5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC
(=O)[C@H](CC6=CN=CN6)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 151, 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 "3748.9464612"
}
},
count {
heavy-atom 266,
atom-chiral 31,
atom-chiral-def 31,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}