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5T5
5T5
Name:[(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone
Formula:C19 H16 Cl F2 N3 O3
SMILES:NC1=N[C](CO1)([CH]2C[CH]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)F)cc4
InChi:InChI=1S/C19H16ClF2N3O3/c20-12-5-10(7-24-8-12)16(26)14-6-15(14)19(9-27-18(23)25-19)11-1-3-13(4-2-11)28-17(21)22/h1-5,7-8,14-15,17H,6,9H2,(H2,23,25)/t14-,15-,19-/m1/s1
Definition date:2015-11-27
Last modified:2016-02-19
Release date:2016-02-24
Identifier:[(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone
5T6
5T6
Name:(4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine
Formula:C22 H18 Cl F2 N3 O2
SMILES:Cc1cc(ccc1OC(F)F)[C]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4
InChi:InChI=1S/C22H18ClF2N3O2/c1-13-7-17(5-6-19(13)30-20(24)25)22(12-29-21(26)28-22)16-4-2-3-14(8-16)15-9-18(23)11-27-10-15/h2-11,20H,12H2,1H3,(H2,26,28)/t22-/m0/s1
Definition date:2015-11-27
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine
5T7
5T7
Name:(1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide
Formula:C18 H17 Cl F2 N4 O2
SMILES:C[C]1(N=C(N)OCC1(F)F)[CH]2C[CH]2C(=O)Nc3cccc4cc(Cl)cnc34
InChi:InChI=1S/C18H17ClF2N4O2/c1-17(18(20,21)8-27-16(22)25-17)12-6-11(12)15(26)24-13-4-2-3-9-5-10(19)7-23-14(9)13/h2-5,7,11-12H,6,8H2,1H3,(H2,22,25)(H,24,26)/t11-,12-,17-/m1/s1
Definition date:2015-11-27
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide
5T8
5T8
Name:(5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
Formula:C20 H19 Cl N4 O
SMILES:C[C]1(COCC(=N1)N)c2cccc(Nc3cccc4cc(Cl)cnc34)c2
InChi:InChI=1S/C20H19ClN4O/c1-20(12-26-11-18(22)25-20)14-5-3-6-16(9-14)24-17-7-2-4-13-8-15(21)10-23-19(13)17/h2-10,24H,11-12H2,1H3,(H2,22,25)/t20-/m0/s1
Definition date:2015-11-27
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
5T9
5T9
Name:(2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Formula:C25 H29 Cl2 N5 O5 S
SMILES:COc1ccc(c(Cl)c1)[S](O)(O)[CH]2C[CH](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N
InChi:InChI=1S/C25H29Cl2N5O5S/c1-37-16-3-4-20(18(27)8-16)38(35,36)17-9-19(22(33)31-24(12-28)6-7-24)32(11-17)23(34)25(13-29-14-25)21-5-2-15(26)10-30-21/h2-5,8,10,12,17,19,28-29,35-36H,6-7,9,11,13-14H2,1H3,(H,31,33)/b28-12-/t17-,19+/m1/s1
Definition date:2015-11-27
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
5TA
5TA
Name:(5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one
Formula:C24 H20 Cl N3 O3
SMILES:NCc1cccc(OC[CH]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1
InChi:InChI=1S/C24H20ClN3O3/c25-23-19(6-3-11-27-23)10-9-17-4-1-7-20(12-17)28-15-22(31-24(28)29)16-30-21-8-2-5-18(13-21)14-26/h1-8,11-13,22H,14-16,26H2/t22-/m0/s1
Definition date:2015-11-27
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one
5UH
5UH
Name:2-(4-methoxy-3-phenyl-phenyl)ethanoic acid
Formula:C15 H14 O3
SMILES:COc1ccc(CC(O)=O)cc1c2ccccc2
InChi:InChI=1S/C15H14O3/c1-18-14-8-7-11(10-15(16)17)9-13(14)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)
Definition date:2015-12-03
Last modified:2016-02-19
Release date:2016-02-24
Identifier:2-(4-methoxy-3-phenyl-phenyl)ethanoic acid
5V5
5V5
Name:2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid
Formula:C13 H12 O3 S
SMILES:COc1ccc(CC(O)=O)cc1c2sccc2
InChi:InChI=1S/C13H12O3S/c1-16-11-5-4-9(8-13(14)15)7-10(11)12-3-2-6-17-12/h2-7H,8H2,1H3,(H,14,15)
Definition date:2015-12-07
Last modified:2016-02-19
Release date:2016-02-24
Identifier:2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid
5V6
5V6
Name:2-(4-methoxy-3-thiophen-3-yl-phenyl)ethanoic acid
Formula:C13 H12 O3 S
SMILES:COc1ccc(CC(O)=O)cc1c2cscc2
InChi:InChI=1S/C13H12O3S/c1-16-12-3-2-9(7-13(14)15)6-11(12)10-4-5-17-8-10/h2-6,8H,7H2,1H3,(H,14,15)
Definition date:2015-12-07
Last modified:2016-02-19
Release date:2016-02-24
Identifier:2-(4-methoxy-3-thiophen-3-yl-phenyl)ethanoic acid
5YC
5YC
Name:7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Formula:C15 H16 N4 O S
SMILES:CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3
InChi:InChI=1S/C15H16N4OS/c1-3-18(13-7-5-4-6-8-13)10-12-9-14(20)19-15(16-12)21-11(2)17-19/h4-9H,3,10H2,1-2H3
Definition date:2016-01-05
Last modified:2016-02-19
Release date:2016-02-24
Identifier:7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
5YD
5YD
Name:4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide
Formula:C20 H18 F N3 O3 S
SMILES:Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3
InChi:InChI=1S/C20H18FN3O3S/c21-18-7-9-19(10-8-18)28(26,27)24-14-15-3-5-17(6-4-15)20(25)23-13-16-2-1-11-22-12-16/h1-12,24H,13-14H2,(H,23,25)
Definition date:2016-01-05
Last modified:2016-02-19
Release date:2016-02-24
Identifier:4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide
5YE
5YE
Name:6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one
Formula:C18 H18 F N3 O S
SMILES:CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4
InChi:InChI=1S/C18H18FN3OS/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15-4-3-5-16(15)24-18(22)20-13/h6-10H,2-5,11H2,1H3
Definition date:2016-01-05
Last modified:2016-02-19
Release date:2016-02-24
Identifier:6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one
5YF
5YF
Name:7-[(4-fluoranylphenoxy)methyl]-3-[(1~{S},2~{S})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Formula:C18 H17 F N2 O3 S
SMILES:CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
InChi:InChI=1S/C18H17FN2O3S/c1-10-17(15-6-11(15)8-22)21-16(23)7-13(20-18(21)25-10)9-24-14-4-2-12(19)3-5-14/h2-5,7,11,15,22H,6,8-9H2,1H3/t11-,15+/m1/s1
Definition date:2016-01-05
Last modified:2016-02-19
Release date:2016-02-24
Identifier:7-[(4-fluoranylphenoxy)methyl]-3-[(1~{S},2~{S})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
KI3
KI3
Name:3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol
Formula:C15 H12 N2 O2 S
SMILES:Oc1nc2c(c(c1)C)c(c(s2)C(c3ccccc3)=O)N
InChi:InChI=1S/C15H12N2O2S/c1-8-7-10(18)17-15-11(8)12(16)14(20-15)13(19)9-5-3-2-4-6-9/h2-7H,16H2,1H3,(H,17,18)
Definition date:2016-01-27
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(3-amino-6-hydroxy-4-methylthieno[2,3-b]pyridin-2-yl)(phenyl)methanone
SKT
SKT
Name:(3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid
Formula:C16 H16 O7
SMILES:O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O
InChi:InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1
Definition date:2015-12-14
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid
M2A
M2A
Name:[(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
Formula:C18 H22 N6 O11 P2
SMILES:CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34
InChi:InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-13(25)11(6-32-37(30,31)35-36(27,28)29)33-17(14)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13+,14+,17+/m0/s1
Definition date:2015-12-23
Last modified:2016-02-19
Release date:2016-02-24
Identifier:[(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
3K3
3K3
Name:5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one
Formula:C25 H17 F3 N4 O3
SMILES:FC(F)(F)c1cc2nc(nc2cc1)C4C3c7c(OC34)ccc(Oc6ccnc5NC(=O)CCc56)c7
InChi:InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1
Definition date:2014-08-28
Last modified:2016-02-19
Release date:2016-02-24
Identifier:5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one
44V
44V
Name:(6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one
Formula:C7 H11 N5 O
SMILES:O=C1C2=C(N=C(N)N1)NCC(N2)C
InChi:InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)/t3-/m0/s1
Definition date:2015-02-05
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one
44W
44W
Name:2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one
Formula:C7 H9 N5 O
SMILES:O=C1C=2N=C(CNC=2N=C(N)N1)C
InChi:InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)
Definition date:2015-02-05
Last modified:2016-02-19
Release date:2016-02-24
Identifier:2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one
4W9
4W9
Name:(4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione
Formula:C30 H45 N O5
SMILES:C32(C(C5=C(C1(CC(C(=CC1(CC(CC)C(CC2CCC4C3CCCC4O)O)C)C)C)NC5=O)O)=O)C
InChi:InChI=1S/C30H45NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h13,17-23,32-33,35H,6-12,14-15H2,1-5H3,(H,31,36)/t17-,18-,19+,20+,21-,22+,23-,28+,29-,30-/m1/s1
Definition date:2015-06-11
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione
CVC
CVC
Name:[(1~{R},5~{R},6~{R},8~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate
Formula:C9 H14 N3 O10 P V
SMILES:NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH]3O[V](O)(O)O[CH]23
InChi:InChI=1S/C9H12N3O8P.2H2O.V/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18
Definition date:2015-10-19
Last modified:2016-02-19
Release date:2016-02-24
Identifier:[(1~{R},5~{R},6~{R},8~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate
FNS
FNS
Name:N-SULFO-FLAVIN MONONUCLEOTIDE
Formula:C17 H21 N4 O12 P S
SMILES:N=2C(=O)NC(=O)C3=[N+](S([O-])(=O)=O)c1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
InChi:InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12+,14-/m0/s1
Definition date:1999-07-08
Last modified:2016-02-17
Identifier:1-deoxy-1-(7,8-dimethyl-2,4-dioxo-5-sulfonato-3,4-dihydrobenzo[g]pteridin-5-ium-10(2H)-yl)-5-O-phosphono-D-ribitol
5MO
5MO
Name:N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
Formula:C27 H29 N3 O2
SMILES:C5CN(c1ccc(cc1NC(=O)c2cccc(c2)C)c3cc4c(cc3)OCC4)CCN5C
InChi:InChI=1S/C27H29N3O2/c1-19-4-3-5-23(16-19)27(31)28-24-18-21(20-7-9-26-22(17-20)10-15-32-26)6-8-25(24)30-13-11-29(2)12-14-30/h3-9,16-18H,10-15H2,1-2H3,(H,28,31)
Definition date:2015-10-22
Last modified:2016-02-12
Release date:2015-11-04
Identifier:N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
5MQ
5MQ
Name:N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
Formula:C27 H29 N3 O2
SMILES:C5N(CCN(c2c(NC(c1cccc(C)c1)=O)cc(cc2)c3cccc4c3OCC4)C5)C
InChi:InChI=1S/C27H29N3O2/c1-19-5-3-7-22(17-19)27(31)28-24-18-21(23-8-4-6-20-11-16-32-26(20)23)9-10-25(24)30-14-12-29(2)13-15-30/h3-10,17-18H,11-16H2,1-2H3,(H,28,31)
Definition date:2015-10-22
Last modified:2016-02-12
Release date:2015-11-04
Identifier:N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
XXJ
XXJ
Name:4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide
Formula:C24 H20 F2 N4 O5 S
SMILES:NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(=O)c4ccccc4)cc13
InChi:InChI=1S/C24H20F2N4O5S/c25-16-7-6-15(19(26)11-16)13-29-23(31)20-21(27)18-10-14(12-28-22(18)30(33)24(20)32)8-9-36(34,35)17-4-2-1-3-5-17/h1-7,10-12,33H,8-9,13,27H2,(H,29,31)
Definition date:2015-12-23
Last modified:2016-02-12
Release date:2016-02-17
Identifier:4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide

223532

數據於2024-08-07公開中

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