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MD8

MD8
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
Formula:	C21 H25 N3 O3
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(O)cc3
InChi:	InChI=1S/C21H25N3O3/c22-18(13-15-5-2-1-3-6-15)21(27)24-12-4-7-19(24)20(26)23-14-16-8-10-17(25)11-9-16/h1-3,5-6,8-11,18-19,25H,4,7,12-14,22H2,(H,23,26)/t18-,19+/m1/s1
Definition date:	2019-10-11
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide

MU5

MU5
Name:	~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-(piperidin-1-ylcarbonylamino)pyrazine-2-carboxamide
Formula:	C20 H23 N5 O2
SMILES:	O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)N4CCCCC4
InChi:	InChI=1S/C20H23N5O2/c26-19(23-16-12-14-6-2-3-7-15(14)13-16)17-18(22-9-8-21-17)24-20(27)25-10-4-1-5-11-25/h2-3,6-9,16H,1,4-5,10-13H2,(H,23,26)(H,22,24,27)
Definition date:	2019-10-22
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-(piperidin-1-ylcarbonylamino)pyrazine-2-carboxamide

MUQ

MUQ
Name:	4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide
Formula:	C29 H34 N6 O6 S
SMILES:	CNC(=O)N1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(OC)cc4O
InChi:	InChI=1S/C29H34N6O6S/c1-32-29(38)35-13-11-34(12-14-35)28(37)25(16-19-5-3-7-21(15-19)27(30)31)33-42(39,40)23-8-4-6-20(17-23)24-10-9-22(41-2)18-26(24)36/h3-10,15,17-18,25,33,36H,11-14,16H2,1-2H3,(H3,30,31)(H,32,38)/t25-/m0/s1
Definition date:	2019-10-24
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide

QJY

QJY
Name:	(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Formula:	C32 H42 F2 N4 O7 S2
SMILES:	C5C(OC(=O)NC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(NC(C)C)n2)(=O)=O)O)Cc3cc(F)cc(c3)F)C4C(OCC4)OC5
InChi:	InChI=1S/C32H42F2N4O7S2/c1-18(2)16-38(47(41,42)23-5-6-25-29(15-23)46-31(36-25)35-19(3)4)17-27(39)26(13-20-11-21(33)14-22(34)12-20)37-32(40)45-28-8-10-44-30-24(28)7-9-43-30/h5-6,11-12,14-15,18-19,24,26-28,30,39H,7-10,13,16-17H2,1-4H3,(H,35,36)(H,37,40)/t24-,26-,27+,28-,30+/m0/s1
Definition date:	2019-11-06
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate

QK1

QK1
Name:	(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Formula:	C32 H43 F N4 O7 S2
SMILES:	CC(C)CN(CC(O)C(NC(OC1CCOC2C1CCO2)=O)Cc3ccc(cc3)F)S(c4cc5c(cc4)nc(s5)NC(C)C)(=O)=O
InChi:	InChI=1S/C32H43FN4O7S2/c1-19(2)17-37(46(40,41)23-9-10-25-29(16-23)45-31(35-25)34-20(3)4)18-27(38)26(15-21-5-7-22(33)8-6-21)36-32(39)44-28-12-14-43-30-24(28)11-13-42-30/h5-10,16,19-20,24,26-28,30,38H,11-15,17-18H2,1-4H3,(H,34,35)(H,36,39)/t24-,26-,27+,28-,30+/m0/s1
Definition date:	2019-11-06
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate

QKQ

QKQ
Name:	~{N}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide
Formula:	C22 H21 N5 O2
SMILES:	COc1ccc(cc1)c2cncc3ccc(nc23)C(=O)NCCCn4ccnc4
InChi:	InChI=1S/C22H21N5O2/c1-29-18-6-3-16(4-7-18)19-14-24-13-17-5-8-20(26-21(17)19)22(28)25-9-2-11-27-12-10-23-15-27/h3-8,10,12-15H,2,9,11H2,1H3,(H,25,28)
Definition date:	2020-06-22
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	~{N}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide

NO4

NO4
Name:	N-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine
Formula:	C15 H21 N
SMILES:	c1ccc(cc1)CNCCC=2CCCCC=2
InChi:	InChI=1S/C15H21N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h2,5-7,9-10,16H,1,3-4,8,11-13H2
Definition date:	2019-05-22
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	N-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine

NO8

NO8
Name:	(2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{S})-2-azanylpropanoyl]pyrrolidine-2-carboxamide
Formula:	C33 H55 N9 O14
SMILES:	C[CH](N)C(=O)N1CCC[CH]1C(=O)NCC(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)C(=O)N[CH](C)C(=O)N3CCC[CH]3C(N)=O
InChi:	InChI=1S/C33H55N9O14/c1-14(34)31(53)42-10-6-8-20(42)29(51)36-11-22(46)39-18(12-43)28(50)40-23(30(52)37-15(2)32(54)41-9-5-7-19(41)27(35)49)16(3)55-33-24(38-17(4)45)26(48)25(47)21(13-44)56-33/h14-16,18-21,23-26,33,43-44,47-48H,5-13,34H2,1-4H3,(H2,35,49)(H,36,51)(H,37,52)(H,38,45)(H,39,46)(H,40,50)/t14-,15-,16+,18-,19-,20-,21+,23-,24+,25-,26+,33-/m0/s1
Definition date:	2019-12-09
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{S})-2-azanylpropanoyl]pyrrolidine-2-carboxamide

MWT

MWT
Name:	1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one
Formula:	C29 H36 N7 O2 S
SMILES:	C[n+]1nn(cc1CCCCN)c2ccc(c(OCCN3CCNC3=O)c2)c4scc(CCc5ccccc5)n4
InChi:	InChI=1S/C29H35N7O2S/c1-34-25(9-5-6-14-30)20-36(33-34)24-12-13-26(27(19-24)38-18-17-35-16-15-31-29(35)37)28-32-23(21-39-28)11-10-22-7-3-2-4-8-22/h2-4,7-8,12-13,19-21H,5-6,9-11,14-18,30H2,1H3/p+1
Definition date:	2019-10-28
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one

MHQ

MHQ
Name:	desmosterol
Formula:	C27 H44 O
SMILES:	C[CH](CCC=C(C)C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
InChi:	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Definition date:	2019-10-15
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

MWW

MWW
Name:	4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine
Formula:	C30 H38 N6 O S
SMILES:	NCCCCc1cn(nn1)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4
InChi:	InChI=1S/C30H38N6OS/c31-16-5-4-8-25-21-36(35-34-25)27-11-12-28(29(20-27)37-19-15-24-13-17-32-18-14-24)30-33-26(22-38-30)10-9-23-6-2-1-3-7-23/h1-3,6-7,11-12,20-22,24,32H,4-5,8-10,13-19,31H2
Definition date:	2019-10-28
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine

O4E

O4E
Name:	3-bromanyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
Formula:	C10 H12 Br N O S
SMILES:	CN(CCS)C(=O)c1cccc(Br)c1
InChi:	InChI=1S/C10H12BrNOS/c1-12(5-6-14)10(13)8-3-2-4-9(11)7-8/h2-4,7,14H,5-6H2,1H3
Definition date:	2020-01-30
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	3-bromanyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

MWZ

MWZ
Name:	4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine
Formula:	C31 H41 N6 O S
SMILES:	C[n+]1nn(cc1CCCCN)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4
InChi:	InChI=1S/C31H41N6OS/c1-36-28(9-5-6-17-32)22-37(35-36)27-12-13-29(30(21-27)38-20-16-25-14-18-33-19-15-25)31-34-26(23-39-31)11-10-24-7-3-2-4-8-24/h2-4,7-8,12-13,21-23,25,33H,5-6,9-11,14-20,32H2,1H3/q+1
Definition date:	2019-10-28
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine

MXH

MXH
Name:	1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea
Formula:	C33 H41 F N6 O5 S
SMILES:	CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(CO)c(F)c4
InChi:	InChI=1S/C33H41FN6O5S/c1-33(2,3)38-32(43)37-26-12-14-40(15-13-26)31(42)29(17-21-6-4-8-24(16-21)30(35)36)39-46(44,45)27-9-5-7-22(18-27)23-10-11-25(20-41)28(34)19-23/h4-11,16,18-19,26,29,39,41H,12-15,17,20H2,1-3H3,(H3,35,36)(H2,37,38,43)/t29-/m0/s1
Synonyms:	(S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-ox opropyl)benzimidamide
Definition date:	2019-10-29
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea

QMA

QMA
Name:	2-hydroxy-6-methoxynaphthalene-1-carbaldehyde
Formula:	C12 H10 O3
SMILES:	c1cc(O)c(C=O)c2ccc(cc12)OC
InChi:	InChI=1S/C12H10O3/c1-15-9-3-4-10-8(6-9)2-5-12(14)11(10)7-13/h2-7,14H,1H3
Definition date:	2019-11-19
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	2-hydroxy-6-methoxynaphthalene-1-carbaldehyde

NQ8

NQ8
Name:	(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Formula:	C19 H30 O
SMILES:	C[C]12CCC[CH]1[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC2
InChi:	InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
Definition date:	2019-12-11
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

MJH

MJH
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide
Formula:	C19 H25 N5 O2
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCc3c[nH]cn3
InChi:	InChI=1S/C19H25N5O2/c20-16(11-14-5-2-1-3-6-14)19(26)24-10-4-7-17(24)18(25)22-9-8-15-12-21-13-23-15/h1-3,5-6,12-13,16-17H,4,7-11,20H2,(H,21,23)(H,22,25)/t16-,17+/m1/s1
Definition date:	2019-10-15
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide

O68

O68
Name:	4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
Formula:	C10 H12 F N O S
SMILES:	CN(CCS)C(=O)c1ccc(F)cc1
InChi:	InChI=1S/C10H12FNOS/c1-12(6-7-14)10(13)8-2-4-9(11)5-3-8/h2-5,14H,6-7H2,1H3
Definition date:	2020-02-11
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

MJK

MJK
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
Formula:	C19 H22 Br N3 O2 S
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3sc(Br)cc3
InChi:	InChI=1S/C19H22BrN3O2S/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1
Definition date:	2019-10-15
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

MZE

MZE
Name:	1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea
Formula:	C33 H42 N8 O4 S
SMILES:	CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4cccc(c4)C(N)=N
InChi:	InChI=1S/C33H42N8O4S/c1-33(2,3)39-32(43)38-26-13-15-41(16-14-26)31(42)28(18-21-7-4-10-24(17-21)29(34)35)40-46(44,45)27-12-6-9-23(20-27)22-8-5-11-25(19-22)30(36)37/h4-12,17,19-20,26,28,40H,13-16,18H2,1-3H3,(H3,34,35)(H3,36,37)(H2,38,39,43)/t28-/m0/s1
Definition date:	2019-10-29
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea

O85

O85
Name:	3-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
Formula:	C10 H12 F N O S
SMILES:	CN(CCS)C(=O)c1cccc(F)c1
InChi:	InChI=1S/C10H12FNOS/c1-12(5-6-14)10(13)8-3-2-4-9(11)7-8/h2-4,7,14H,5-6H2,1H3
Definition date:	2020-02-19
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	3-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

MLH

MLH
Name:	ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate
Formula:	C20 H21 Br N2 O3
SMILES:	CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(O)cc13
InChi:	InChI=1S/C20H21BrN2O3/c1-4-26-20(25)19-14-10-18(24)15(21)11-16(14)23(17(19)12-22(2)3)13-8-6-5-7-9-13/h5-11,24H,4,12H2,1-3H3
Definition date:	2019-10-17
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate

O9W

O9W
Name:	(~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one
Formula:	C24 H26 Cl F N6 O
SMILES:	C[CH]1CN(CCN1C(=O)C=Cc2ccc(Cl)cc2Cn3nnc(C)n3)Cc4ccc(F)cc4
InChi:	InChI=1S/C24H26ClFN6O/c1-17-14-30(15-19-3-8-23(26)9-4-19)11-12-31(17)24(33)10-6-20-5-7-22(25)13-21(20)16-32-28-18(2)27-29-32/h3-10,13,17H,11-12,14-16H2,1-2H3/b10-6+/t17-/m1/s1
Definition date:	2020-02-25
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one

TKY

TKY
Name:	14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
Formula:	C62 H79 F2 N9 O12
SMILES:	C(OCCOCCOCCOCCOCCOc4cc1c(CC(N(C(=O)C(NC(C(C)NC)=O)C(C)(C)C)C1)C(=O)NC3c2c(cccc2)CCC3)cc4)(N8CCCC(n7c(c(C(N)=O)c(c6ccc(Oc5ccc(F)cc5F)cc6)n7)N)C8)=O
InChi:	InChI=1S/C62H79F2N9O12/c1-39(67-5)58(75)69-55(62(2,3)4)60(77)72-37-43-34-47(21-17-42(43)35-51(72)59(76)68-50-14-8-11-40-10-6-7-13-48(40)50)83-32-30-81-28-26-79-24-25-80-27-29-82-31-33-84-61(78)71-23-9-12-45(38-71)73-56(65)53(57(66)74)54(70-73)41-15-19-46(20-16-41)85-52-22-18-44(63)36-49(52)64/h6-7,10,13,15-22,34,36,39,45,50-51,55,67H,8-9,11-12,14,23-33,35,37-38,65H2,1-5H3,(H2,66,74)(H,68,76)(H,69,75)/t39-,45+,50+,51-,55+/m0/s1
Definition date:	2020-03-24
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate

TL7

TL7
Name:	[5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
Formula:	C58 H65 F2 N11 O8
SMILES:	c1cccc2C(CCCc12)NC(C3Cc4c(CN3C(C(C(C)(C)C)NC(C(C)NC)=O)=O)cc(cc4)OCc9cnc(COC(N5CCCC(C5)n6c(c(c(n6)c7ccc(cc7)Oc8ccc(F)cc8F)C(N)=O)N)=O)cn9)=O
InChi:	InChI=1S/C58H65F2N11O8/c1-33(63-5)54(73)67-51(58(2,3)4)56(75)70-29-37-24-43(21-17-36(37)25-47(70)55(74)66-46-14-8-11-34-10-6-7-13-44(34)46)77-31-39-27-65-40(28-64-39)32-78-57(76)69-23-9-12-41(30-69)71-52(61)49(53(62)72)50(68-71)35-15-19-42(20-16-35)79-48-22-18-38(59)26-45(48)60/h6-7,10,13,15-22,24,26-28,33,41,46-47,51,63H,8-9,11-12,14,23,25,29-32,61H2,1-5H3,(H2,62,72)(H,66,74)(H,67,73)/t33-,41+,46+,47-,51+/m0/s1
Definition date:	2020-03-25
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	[5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate

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數據於2024-10-16公開中

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