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KPT
KPT
Name:6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium
Formula:C19 H14 N O4
SMILES:O1c3c(OC1)c2c[n+]6c(cc2cc3)c5cc4OCOc4cc5CC6
InChi:InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1
Synonyms:Coptisine
Definition date:2012-01-17
Last modified:2021-03-01
Release date:2013-01-18
Identifier:6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium
KPW
KPW
Name:4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide
Formula:C25 H26 N6 O2 S
SMILES:Cc1cccc(n1)c2nn3CC(C)(C)Cc3c2c4ccnc(Nc5ccc(cc5)[S](N)(=O)=O)c4
InChi:InChI=1S/C25H26N6O2S/c1-16-5-4-6-20(28-16)24-23(21-14-25(2,3)15-31(21)30-24)17-11-12-27-22(13-17)29-18-7-9-19(10-8-18)34(26,32)33/h4-13H,14-15H2,1-3H3,(H,27,29)(H2,26,32,33)
Synonyms:I39LT379
Definition date:2019-06-13
Last modified:2021-03-01
Release date:2020-06-03
Identifier:4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide
7VJ
7VJ
Name:2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one
Formula:C5 H7 N5 O2
SMILES:N(=O)C1=C(N=C(N)NC1=O)NC
InChi:InChI=1S/C5H7N5O2/c1-7-3-2(10-12)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
Synonyms:6-METHYLAMINO-5-NITROSOISOCYTOSINE
Definition date:2016-12-08
Last modified:2021-03-01
Release date:2017-12-06
Identifier:2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one
7WB
7WB
Name:(2Z)-2-indol-3-ylidene-3H-1,3-thiazole
Formula:C11 H8 N2 S1
SMILES:N1C=CSC1=C2C=Nc3ccccc23
InChi:InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,12H/b11-9+
Synonyms:Camalexin
Definition date:2015-06-15
Last modified:2021-03-01
Release date:2016-06-29
Identifier:(2Z)-2-indol-3-ylidene-3H-1,3-thiazole
7Z1
7Z1
Name:(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone
Formula:C29 H29 F N4 O2
SMILES:CCOc1ccc(F)c(c1)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5
InChi:InChI=1S/C29H29FN4O2/c1-2-36-22-11-13-25(30)24(18-22)27(33-21-10-12-23-20(17-21)14-15-32-28(23)31)29(35)34-16-6-9-26(34)19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18,26-27,33H,2,6,9,16H2,1H3,(H2,31,32)/t26-,27-/m1/s1
Synonyms:2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
Definition date:2016-12-13
Last modified:2021-03-01
Release date:2017-06-21
Identifier:(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone
KU5
KU5
Name:2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide
Formula:C25 H25 Cl N4 O6 S2
SMILES:C=2(NC(C(=C(C(=O)NCCS(c1ccccc1)(=O)=O)N=2)O)=O)C3CCCN3C(CSc4ccccc4Cl)=O
InChi:InChI=1S/C25H25ClN4O6S2/c26-17-9-4-5-11-19(17)37-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-38(35,36)16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1
Synonyms:SRI-30024
Definition date:2017-07-11
Last modified:2021-03-01
Release date:2018-01-03
Identifier:2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide
7ZR
7ZR
Name:3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
Formula:C17 H15 N3 O6 S2
SMILES:COc1ccc(cc1OC)[S](=O)(=O)Nc2scc(n2)c3cccc(c3)[N+]([O-])=O
InChi:InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
Synonyms:Ro 61-8048
Definition date:2017-02-23
Last modified:2021-03-01
Release date:2017-12-27
Identifier:3,4-dimethoxy-~{N}-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
801
801
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE
Formula:C13 H11 N5 O
SMILES:[O-]c3cccnc3c2nc1cc(ccc1n2)C(=[NH2+])N
InChi:InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)
Synonyms:CRA_1801
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}pyridin-3-olate
802
802
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUOROBENZENOLATE
Formula:C14 H11 F N4 O
SMILES:Fc3cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])cc3
InChi:InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)
Synonyms:CRA_1802
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-4-fluorophenolate
JMS
JMS
Name:2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid
Formula:C14 H11 Cl2 N O2
SMILES:Clc2ccc(c(Cl)c2Nc1ccccc1C(=O)O)C
InChi:InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
Synonyms:meclofenamic acid
Definition date:2011-03-22
Last modified:2021-03-01
Identifier:2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid
815
815
Name:THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE
Formula:C21 H19 N5 O3 S2
SMILES:O=C3N(Cc2cc1c(nccc1cc2)N)CCC3NS(=O)(=O)c5sc4cccnc4c5
InChi:InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1
Synonyms:RPR208815
Definition date:2000-05-22
Last modified:2021-03-01
Identifier:N-{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl}thieno[3,2-b]pyridine-2-sulfonamide
KWM
KWM
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[(9~{S},11~{R})-15,16-dimethyl-11-oxidanyl-5,7-bis(oxidanylidene)-9-phenyl-2,4,6,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Formula:C36 H49 N9 O16 P2
SMILES:O=C1NC(=O)NCN(c3c(NC(CC(C1)c2ccccc2)O)cc(C)c(C)c3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(C(C4O)O)n5cnc6c5ncnc6N
InChi:InChI=1S/C36H49N9O16P2/c1-18-8-22-23(9-19(18)2)44(16-41-36(53)43-28(49)11-21(10-27(48)42-22)20-6-4-3-5-7-20)12-24(46)30(50)25(47)13-58-62(54,55)61-63(56,57)59-14-26-31(51)32(52)35(60-26)45-17-40-29-33(37)38-15-39-34(29)45/h3-9,15,17,21,24-27,30-32,35,42,46-48,50-52H,10-14,16H2,1-2H3,(H,54,55)(H,56,57)(H2,37,38,39)(H2,41,43,49,53)/t21-,24-,25+,26+,27+,30-,31+,32+,35+/m0/s1
Synonyms:GSK2879552
Definition date:2019-01-22
Last modified:2021-03-01
Release date:2019-02-13
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(8S,10R)-10-hydroxy-13,14-dimethyl-4,6-dioxo-8-phenyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-1,3,5,11-benzotetraazacyclotridecin-1-yl]pentyl dihydrogen diphosphate (non-preferred name)
81Y
81Y
Name:3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole
Formula:C19 H22 N4 O2
SMILES:CC(C)Oc1cc2c(cc1)nnc2c3ccnc(c3)N4CCOCC4
InChi:InChI=1S/C19H22N4O2/c1-13(2)25-15-3-4-17-16(12-15)19(22-21-17)14-5-6-20-18(11-14)23-7-9-24-10-8-23/h3-6,11-13H,7-10H2,1-2H3,(H,21,22)
Synonyms:MLi-2
Definition date:2016-12-15
Last modified:2021-03-01
Release date:2017-03-15
Identifier:3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole
82R
82R
Name:(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol
Formula:C27 H44 O4
SMILES:C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5C[CH](O)[C]4(C)[CH]3[CH]2C
InChi:InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1
Synonyms:rockogenin
Definition date:2017-03-28
Last modified:2021-03-01
Release date:2017-06-07
Identifier:(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},10~{R},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol
KYA
KYA
Name:4-hydroxyquinoline-2-carboxylic acid
Formula:C10 H7 N O3
SMILES:O=C(O)c1nc2ccccc2c(O)c1
InChi:InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
Synonyms:Kynurenic acid
Definition date:2011-03-15
Last modified:2021-03-01
Identifier:4-hydroxyquinoline-2-carboxylic acid
843
843
Name:N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-O-PHOSPHONOTYROSINAMIDE
Formula:C30 H34 N3 O7 P
SMILES:O=P(O)(O)Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
InChi:InChI=1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/m0/s1
Synonyms:RU81843
Definition date:2003-06-20
Last modified:2021-03-01
Identifier:Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-O-phosphono-L-tyrosinamide
71V
71V
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-sulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:C10 H14 N5 O7 P S
SMILES:Nc1nc(S)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1
InChi:InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1
Synonyms:6-Thio-GMP
Definition date:2016-08-13
Last modified:2021-03-01
Release date:2016-08-23
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-sulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
71X
71X
Name:~{N}-[(1~{R},2~{R})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
Formula:C20 H23 Cl N2 O3
SMILES:CCc1c([nH]c(C)c1C(C)=O)C(=O)N[CH]2[CH](O)CCc3ccc(Cl)cc23
InChi:InChI=1S/C20H23ClN2O3/c1-4-14-17(11(3)24)10(2)22-19(14)20(26)23-18-15-9-13(21)7-5-12(15)6-8-16(18)25/h5,7,9,16,18,22,25H,4,6,8H2,1-3H3,(H,23,26)/t16-,18-/m1/s1
Synonyms:XDM207PS2T2
Definition date:2016-08-13
Last modified:2021-03-01
Release date:2017-08-16
Identifier:~{N}-[(1~{R},2~{R})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
JTB
JTB
Name:4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol
Formula:C8 H6 Cl N3 O
SMILES:Oc1ccc(Cl)cc1c2cn[nH]n2
InChi:InChI=1S/C8H6ClN3O/c9-5-1-2-8(13)6(3-5)7-4-10-12-11-7/h1-4,13H,(H,10,11,12)
Synonyms:MMG-0358
Definition date:2019-03-26
Last modified:2021-03-01
Release date:2019-10-02
Identifier:4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol
L37
L37
Name:[[N'-(2,5-DIAMINO-6-HYDROXY-PYRIMIDIN-4-YL)-UREAYL]-PHEN-4-YL]-CARBONYL-GLUTAMIC ACID
Formula:C17 H19 N7 O7
SMILES:O=C(O)C(NC(=O)c1ccc(cc1)NC(=O)Nc2nc(nc(O)c2N)N)CCC(=O)O
InChi:InChI=1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1
Synonyms:LY374571
Definition date:1999-12-15
Last modified:2021-03-01
Identifier:N-[(4-{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino}phenyl)carbonyl]-L-glutamic acid
L3A
L3A
Name:(2R)-3-[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]-2-methylpropanoic acid
Formula:C9 H20 N O4 P
SMILES:O=P(O)(C(N)CC(C)C)CC(C(=O)O)C
InChi:InChI=1S/C9H20NO4P/c1-6(2)4-8(10)15(13,14)5-7(3)9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)/t7-,8+/m0/s1
Synonyms:L-LEU-D-ALA PHOSPHINATE PSEUDODIPEPTIDE
Definition date:2010-06-18
Last modified:2021-03-01
Identifier:(2R)-3-[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]-2-methylpropanoic acid
L69
L69
Name:[1-(4-oxidanylphenoxy)-1-phosphono-ethyl]phosphonic acid
Formula:C8 H12 O8 P2
SMILES:CC(Oc1ccc(O)cc1)([P](O)(O)=O)[P](O)(O)=O
InChi:InChI=1S/C8H12O8P2/c1-8(17(10,11)12,18(13,14)15)16-7-4-2-6(9)3-5-7/h2-5,9H,1H3,(H2,10,11,12)(H2,13,14,15)
Synonyms:L-690330
Definition date:2018-05-16
Last modified:2021-03-01
Release date:2018-10-17
Identifier:[1-(4-oxidanylphenoxy)-1-phosphono-ethyl]phosphonic acid
760
760
Name:9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
Formula:C20 H20 N2
SMILES:n1c4c(c(c2c1cccc2)NCc3ccccc3)CCCC4
InChi:InChI=1S/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)
Synonyms:9-N-PHENYLMETHYLAMINO-TACRINE
Definition date:1999-12-20
Last modified:2021-03-01
Identifier:N-benzyl-1,2,3,4-tetrahydroacridin-9-amine
76R
76R
Name:[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetra(propanoato)(2-)]manganese
Formula:C36 H36 Mn N4 O8
SMILES:OC(=O)CCC1=C(C)C=3N2=C1C=C8N7[Mn]25n4c(C=3)c(CCC(O)=O)c(C)c4C=C6N5=C(C(=C6CCC(=O)O)C)C=C7C(=C8CCC(O)=O)C
InChi:InChI=1S/C36H38N4O8.Mn/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29
Synonyms:Manganese-Coproporphyrin III
Definition date:2016-09-07
Last modified:2021-03-01
Release date:2017-01-18
Identifier:[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetra(propanoato)(2-)]manganese
L7O
L7O
Name:N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamide
Formula:C22 H24 N6 O2
SMILES:O=C2NC=C(c1nc(ncc1)NC)C=C2NC(=O)c3ccc(cc3)N4CCCCC4
InChi:InChI=1S/C22H24N6O2/c1-23-22-24-10-9-18(27-22)16-13-19(21(30)25-14-16)26-20(29)15-5-7-17(8-6-15)28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,30)(H,26,29)(H,23,24,27)
Synonyms:3-(4-(Piperidin-1-yl)benzoylamino)-5-(2-(methylamino)pyrimidin-4-yl)-(1H)-pyridin-2-one
Definition date:2011-05-26
Last modified:2021-03-01
Identifier:N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamide

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