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EQA
EQA
Name:(2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:C10 H7 F O4
SMILES:c1cccc(c1C([C@H]=C(C(O)=O)O)=O)F
InChi:InChI=1S/C10H7FO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-5,13H,(H,14,15)/b9-5-
Definition date:2018-01-26
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid
EQJ
EQJ
Name:(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine
Formula:C14 H22 N5 O7 P
SMILES:Cc1ncc(COP(O)(=O)O)c(C=NC(CCCNC(N)=N)C(=O)O)c1O
InChi:InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m0/s1
Definition date:2018-01-28
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine
EWS
EWS
Name:(2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
Formula:C21 H22 Br Cl N3 O
SMILES:C3(NC(=O)c1c2cc(ccc2nc1)Br)CC([NH2+]CC3)Cc4ccc(cc4)Cl
InChi:InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/p+1/t16-,17+/m0/s1
Definition date:2018-02-07
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
AT8
AT8
Name:2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
Formula:C24 H22 Cl3 N3
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4cc(Cl)c(Cl)cc4n3)cc2Cl
InChi:InChI=1S/C24H22Cl3N3/c1-2-16-5-3-4-6-17(16)18-8-7-15(11-19(18)25)14-28-10-9-24-29-22-12-20(26)21(27)13-23(22)30-24/h3-8,11-13,28H,2,9-10,14H2,1H3,(H,29,30)
Definition date:2017-08-22
Last modified:2018-08-31
Release date:2018-09-05
Identifier:2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
AU2
AU2
Name:2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
Formula:C22 H20 Cl2 N3
SMILES:Clc1cc(C[NH2+]CCc2[nH]c3ccccc3n2)cc(Cl)c1c4ccccc4
InChi:InChI=1S/C22H19Cl2N3/c23-17-12-15(13-18(24)22(17)16-6-2-1-3-7-16)14-25-11-10-21-26-19-8-4-5-9-20(19)27-21/h1-9,12-13,25H,10-11,14H2,(H,26,27)/p+1
Definition date:2017-08-22
Last modified:2018-08-31
Release date:2018-09-05
Identifier:2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
UOB
UOB
Name:2'-OMe,4'beta-OMe uridine 5'-(dihydrogen phosphate)
Formula:C11 H17 N2 O10 P
SMILES:C1(OC(C(C1OC)O)(COP(O)(=O)O)OC)N2C(NC(C=C2)=O)=O
InChi:InChI=1S/C11H17N2O10P/c1-20-7-8(15)11(21-2,5-22-24(17,18)19)23-9(7)13-4-3-6(14)12-10(13)16/h3-4,7-9,15H,5H2,1-2H3,(H,12,14,16)(H2,17,18,19)/t7-,8+,9-,11+/m1/s1
Definition date:2018-04-06
Last modified:2018-08-24
Release date:2018-08-29
Identifier:[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-2,4-dimethoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
X26
X26
Name:11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:C37 H48 N8 O3
SMILES:O=C3c1c(cccc1)N(C2CCCC2)c4c(N3C)cnc(n4)Nc5ccc(cc5OC(C)C)C(=O)N6CCC(CC6)N7CCN(C)CC7
InChi:InChI=1S/C37H48N8O3/c1-25(2)48-33-23-26(35(46)44-17-15-27(16-18-44)43-21-19-41(3)20-22-43)13-14-30(33)39-37-38-24-32-34(40-37)45(28-9-5-6-10-28)31-12-8-7-11-29(31)36(47)42(32)4/h7-8,11-14,23-25,27-28H,5-6,9-10,15-22H2,1-4H3,(H,38,39,40)
Definition date:2018-02-26
Last modified:2018-08-24
Release date:2018-08-29
Identifier:11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
UFB
UFB
Name:2'-F,4'-beta-OMe Uridine 5'-(dihydrogen phosphate)
Formula:C10 H14 F N2 O9 P
SMILES:C1(C(F)C(O)C(O1)(COP(O)(=O)O)OC)N2C(=O)NC(C=C2)=O
InChi:InChI=1S/C10H14FN2O9P/c1-20-10(4-21-23(17,18)19)7(15)6(11)8(22-10)13-3-2-5(14)12-9(13)16/h2-3,6-8,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t6-,7+,8-,10+/m1/s1
Definition date:2018-04-06
Last modified:2018-08-24
Release date:2018-08-29
Identifier:[(2S,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-2-methoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
G1H
G1H
Name:2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
Formula:C16 H16 F3 N3 O4
SMILES:C[CH]1CCC[CH](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F
InChi:InChI=1S/C16H16F3N3O4/c1-8-4-3-5-9(2)21(8)15-20-14(23)11-6-10(16(17,18)19)7-12(22(24)25)13(11)26-15/h6-9H,3-5H2,1-2H3/t8-,9+
Definition date:2018-08-21
Last modified:2018-08-24
Release date:2018-08-29
Identifier:2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
G4J
G4J
Name:[(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Formula:C18 H21 F2 N7 O
SMILES:N(c1nc(ccn1)N2CC3N(C(C2)CC3)C(C4C(F)(C4)F)=O)c5cnn(C)c5
InChi:InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1
Definition date:2018-05-04
Last modified:2018-08-24
Release date:2018-08-29
Identifier:[(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
G5D
G5D
Name:4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
Formula:C21 H23 N7 O2
SMILES:N4(c1nc(ncc1)Nc2ccc(cc2)C(=O)NCC)C3CN(C(C3)C4)C(CC#N)=O
InChi:InChI=1S/C21H23N7O2/c1-2-23-20(30)14-3-5-15(6-4-14)25-21-24-10-8-18(26-21)27-12-17-11-16(27)13-28(17)19(29)7-9-22/h3-6,8,10,16-17H,2,7,11-13H2,1H3,(H,23,30)(H,24,25,26)/t16-,17-/m0/s1
Definition date:2018-05-04
Last modified:2018-08-24
Release date:2018-08-29
Identifier:4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
B5Z
B5Z
Name:~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
Formula:C23 H26 N6 O3 S
SMILES:O=C(NCCN1CCOCC1)Nc2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3
InChi:InChI=1S/C23H26N6O3S/c30-20(15-4-5-15)28-23-27-19-7-6-18(26-21(19)33-23)16-2-1-3-17(14-16)25-22(31)24-8-9-29-10-12-32-13-11-29/h1-3,6-7,14-15H,4-5,8-13H2,(H2,24,25,31)(H,27,28,30)
Definition date:2017-09-19
Last modified:2018-08-24
Release date:2018-08-29
Identifier:~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
B6B
B6B
Name:[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone
Formula:C17 H15 N5 O2
SMILES:COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3
InChi:InChI=1S/C17H15N5O2/c1-24-14-5-4-11(18)7-12(14)13-9-21-17(19)15(22-13)16(23)10-3-2-6-20-8-10/h2-9H,18H2,1H3,(H2,19,21)
Definition date:2017-09-19
Last modified:2018-08-24
Release date:2018-08-29
Identifier:[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone
B6H
B6H
Name:~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
Formula:C25 H30 N6 O3 S
SMILES:CCC(=O)Nc1ccc(cc1)C(=O)c2sc(Nc3ccc(cc3OC)N4CCN(C)CC4)nc2N
InChi:InChI=1S/C25H30N6O3S/c1-4-21(32)27-17-7-5-16(6-8-17)22(33)23-24(26)29-25(35-23)28-19-10-9-18(15-20(19)34-3)31-13-11-30(2)12-14-31/h5-10,15H,4,11-14,26H2,1-3H3,(H,27,32)(H,28,29)
Definition date:2017-09-19
Last modified:2018-08-24
Release date:2018-08-29
Identifier:~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
B6N
B6N
Name:1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
Formula:C22 H12 F4 N4 O
SMILES:Fc1ccc(N2C(=O)C=Cc3cnc4ccc(cc4c23)c5c[nH]nc5)c(c1)C(F)(F)F
InChi:InChI=1S/C22H12F4N4O/c23-15-3-5-19(17(8-15)22(24,25)26)30-20(31)6-2-13-9-27-18-4-1-12(7-16(18)21(13)30)14-10-28-29-11-14/h1-11H,(H,28,29)
Definition date:2017-09-19
Last modified:2018-08-24
Release date:2018-08-29
Identifier:1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
B6Q
B6Q
Name:~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
Formula:C24 H28 N6 O2 S
SMILES:CCC(=O)Nc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)N4CCN(C)CC4)nc2N
InChi:InChI=1S/C24H28N6O2S/c1-3-20(31)26-18-6-4-5-16(15-18)21(32)22-23(25)28-24(33-22)27-17-7-9-19(10-8-17)30-13-11-29(2)12-14-30/h4-10,15H,3,11-14,25H2,1-2H3,(H,26,31)(H,27,28)
Definition date:2017-09-19
Last modified:2018-08-24
Release date:2018-08-29
Identifier:~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
B6Z
B6Z
Name:[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone
Formula:C22 H25 N5 O2 S
SMILES:COc1cc(ccc1Nc2sc(c(N)n2)C(=O)c3ccccc3)N4CCN(C)CC4
InChi:InChI=1S/C22H25N5O2S/c1-26-10-12-27(13-11-26)16-8-9-17(18(14-16)29-2)24-22-25-21(23)20(30-22)19(28)15-6-4-3-5-7-15/h3-9,14H,10-13,23H2,1-2H3,(H,24,25)
Definition date:2017-09-20
Last modified:2018-08-24
Release date:2018-08-29
Identifier:[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone
B7B
B7B
Name:4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide
Formula:C23 H28 N6 O2
SMILES:CN1C(=O)[CH]2CCC[CH]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14
InChi:InChI=1S/C23H28N6O2/c1-28-19-13-25-23(26-15-11-9-14(10-12-15)20(24)30)27-21(19)29(16-5-2-3-6-16)18-8-4-7-17(18)22(28)31/h9-13,16-18H,2-8H2,1H3,(H2,24,30)(H,25,26,27)/t17-,18+/m0/s1
Definition date:2017-09-20
Last modified:2018-08-24
Release date:2018-08-29
Identifier:4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide
B7W
B7W
Name:3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
Formula:C18 H14 N4
SMILES:Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2
InChi:InChI=1S/C18H14N4/c19-15-5-1-3-12(7-15)14-8-16-17(11-22-18(16)21-10-14)13-4-2-6-20-9-13/h1-11H,19H2,(H,21,22)
Definition date:2017-09-20
Last modified:2018-08-24
Release date:2018-08-29
Identifier:3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
9ZB
9ZB
Name:1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
Formula:C13 H18 N2 O
SMILES:CCN1CCN(C(=O)CC)c2ccccc12
InChi:InChI=1S/C13H18N2O/c1-3-13(16)15-10-9-14(4-2)11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3
Definition date:2017-08-05
Last modified:2018-08-24
Release date:2018-08-29
Identifier:1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
ELT
ELT
Name:ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid
Formula:C4 H12 N O3 P
SMILES:CCO[P](O)(=O)N(C)C
InChi:InChI=1S/C4H12NO3P/c1-4-8-9(6,7)5(2)3/h4H2,1-3H3,(H,6,7)
Definition date:2018-03-28
Last modified:2018-08-24
Release date:2018-08-29
Identifier:ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid
BNQ
BNQ
Name:~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide
Formula:C22 H18 N2 O S
SMILES:O=C(CC(c1ccccc1)c2ccccc2)Nc3sc4ccccc4n3
InChi:InChI=1S/C22H18N2OS/c25-21(24-22-23-19-13-7-8-14-20(19)26-22)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24,25)
Definition date:2017-10-11
Last modified:2018-08-24
Release date:2018-08-29
Identifier:~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide
BSV
BSV
Name:(2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:C14 H14 O4
SMILES:C(/C(c1c(C)ccc(c1)C2CC2)=O)=C(C(O)=O)O
InChi:InChI=1S/C14H14O4/c1-8-2-3-10(9-4-5-9)6-11(8)12(15)7-13(16)14(17)18/h2-3,6-7,9,16H,4-5H2,1H3,(H,17,18)/b13-7-
Definition date:2017-08-24
Last modified:2018-08-24
Release date:2018-08-29
Identifier:(2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
BVS
BVS
Name:(2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoic acid
Formula:C11 H10 O4
SMILES:C(/C(c1ccc(C)cc1)=O)=C(C(O)=O)O
InChi:InChI=1S/C11H10O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2-6,13H,1H3,(H,14,15)/b10-6-
Definition date:2017-08-28
Last modified:2018-08-24
Release date:2018-08-29
Identifier:(2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoic acid
BXT
BXT
Name:(2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid
Formula:C7 H14 N2 O4
SMILES:CCN(C)C(=O)OC[CH](N)C(O)=O
InChi:InChI=1S/C7H14N2O4/c1-3-9(2)7(12)13-4-5(8)6(10)11/h5H,3-4,8H2,1-2H3,(H,10,11)/t5-/m0/s1
Definition date:2017-10-30
Last modified:2018-08-24
Release date:2018-08-29
Identifier:(2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid

224004

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