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223,
223,
231,
231,
233,
234,
236,
237,
238,
239,
242,
243
},
aid2 {
104,
50,
49,
53,
51,
8,
54,
55,
58,
60,
147,
320,
64,
148,
160,
70,
164,
170,
179,
176,
183,
200,
201,
206,
84,
192,
87,
216,
218,
219,
88,
91,
89,
229,
229,
233,
234,
238,
239,
236,
237,
241,
241,
242,
243,
244,
244
}
}
}
}
}
},
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 { 814, 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 54
},
{
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 60
},
{
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 88
},
{
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 '00000371F07FFE006000000000000000000000000001600000003060
C0000000000000015000001E04100800000D3CE5D806B30E83C00208A80221D23800020000A020
100988818E08888A763EA2D93394700026F613989807BFCBA08E20000000000000004000000000
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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(4R,1
0S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-b
utanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]am
ino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoy
l]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-pro
panoyl]amino]-19-(3-amino-3-oxo-propyl)-49-benzyl-34-(carboxymethyl)-31,40-bis
(3-guanidinopropyl)-16-(hydroxymethyl)-10-isobutyl-22-methyl-28-[(1S)-1-methyl
propyl]-37-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,
51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexade
cazacyclotripentacontane-4-carbonyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-pro
panoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydr
oxyphenyl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[[(4R,
10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy
-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-carbamimida
mido-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amin
o]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-3
-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-19-(3-amino-3-oxoprop
yl)-28-[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)
-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-37-[2-(methylthio)ethyl]-6,9
,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-49-(phenylmethyl)-1,2-d
ithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacon
t-4-yl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-
oxo-3-phenylpropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-3-(4-hydroxyphe
nyl)propanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-4-amino-2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52
R)-52-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(
2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-c
arbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-m
ethylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopenta
noyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-19-(3-amino-3-
oxopropyl)-49-benzyl-28-[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopr
opyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-37-(
2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecao
xo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotri
pentacontane-4-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-
3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)
propanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(4R,1
0S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybu
tanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoy
l]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidop
entanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-
hydroxypropanoyl]amino]-19-(3-amino-3-oxopropyl)-49-benzyl-28-[(2S)-butan-2-yl
]-31,40-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-
methyl-10-(2-methylpropyl)-37-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30
,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38
,41,44,47,50-hexadecazacyclotripentacontane-4-carbonyl]amino]-4-oxobutanoyl]am
ino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopenta
noyl]amino]-3-(4-hydroxyphenyl)propanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(4R,
10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidany
l-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-5-carbamimidamido-pe
ntanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-carbami
midamido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-3-oxidanyl-propan
oyl]amino]-3-oxidanyl-propanoyl]amino]-19-(3-azanyl-3-oxidanylidene-propyl)-28
-[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-16-(hydroxymethyl)-34-(2
-hydroxy-2-oxoethyl)-22-methyl-10-(2-methylpropyl)-37-(2-methylsulfanylethyl)-
6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecakis(oxidanylidene)-49-(p
henylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadeca
zacyclotripentacont-4-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]-3-oxid
anyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-carbamimidamido-pentanoyl]am
ino]-3-(4-hydroxyphenyl)propanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(4R,1
0S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-b
utanoyl]amino]propanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-p
ropanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guani
dino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-19
-(3-amino-3-keto-propyl)-49-benzyl-34-(carboxymethyl)-31,40-bis(3-guanidinopro
pyl)-10-isobutyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaketo-22
-methyl-16-methylol-28-[(1S)-1-methylpropyl]-37-[2-(methylthio)ethyl]-1,2-dith
ia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacontan
e-4-carbonyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl
-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propionic
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/C145H234N52O44S3/c1-11-72(6)112-137(238)171-60-10
6(208)172-73(7)113(214)177-86(40-41-103(146)205)122(223)190-95(63-198)116(217)
170-61-108(210)175-88(51-70(2)3)114(215)169-62-109(211)176-100(133(234)187-92(
56-104(147)206)127(228)193-97(65-200)130(231)186-91(54-77-27-16-13-17-28-77)12
6(227)180-82(31-20-45-163-142(153)154)119(220)189-94(139(240)241)55-78-36-38-7
9(204)39-37-78)68-243-244-69-101(134(235)185-90(53-76-25-14-12-15-26-76)115(21
6)168-58-105(207)167-59-107(209)174-80(29-18-43-161-140(149)150)117(218)182-87
(42-50-242-10)123(224)188-93(57-110(212)213)128(229)181-85(124(225)196-112)34-
23-48-166-145(159)160)195-132(233)99(67-202)194-131(232)98(66-201)192-120(221)
83(32-21-46-164-143(155)156)178-118(219)81(30-19-44-162-141(151)152)179-125(22
6)89(52-71(4)5)184-129(230)96(64-199)191-121(222)84(33-22-47-165-144(157)158)1
83-135(236)102-35-24-49-197(102)138(239)74(8)173-136(237)111(148)75(9)203/h12-
17,25-28,36-39,70-75,80-102,111-112,198-204H,11,18-24,29-35,40-69,148H2,1-10H3
,(H2,146,205)(H2,147,206)(H,167,207)(H,168,216)(H,169,215)(H,170,217)(H,171,23
8)(H,172,208)(H,173,237)(H,174,209)(H,175,210)(H,176,211)(H,177,214)(H,178,219
)(H,179,226)(H,180,227)(H,181,229)(H,182,218)(H,183,236)(H,184,230)(H,185,235)
(H,186,231)(H,187,234)(H,188,224)(H,189,220)(H,190,223)(H,191,222)(H,192,221)(
H,193,228)(H,194,232)(H,195,233)(H,196,225)(H,212,213)(H,240,241)(H4,149,150,1
61)(H4,151,152,162)(H4,153,154,163)(H4,155,156,164)(H4,157,158,165)(H4,159,160
,166)/t72-,73-,74-,75+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-
,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IUCCYQIEZNQWRS-DWWHXVEHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -171, 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 "3504.6867173"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C145H234N52O44S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3505.9"
},
{
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)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O
)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1
)CCCNC(=N)N)CC(=O)O)CCSC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C
(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC
(=O)C3CCCN3C(=O)C(C)NC(=O)C(C(C)O)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC4=CC=
CC=C4)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C"
},
{
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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]
(C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC
(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC
)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)
NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)
N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N)C(=O)N[C@@H](CC(=O)N
)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H
](CC5=CC=C(C=C5)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 167, 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 "3503.6833625"
}
},
count {
heavy-atom 244,
atom-chiral 29,
atom-chiral-def 29,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}