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4YU
4YU
Name:methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate
Formula:C17 H20 N2 O4
SMILES:O(C)c2ccc1n(c(c(C(NCC=[C@H]C(=O)OC)=O)c1c2)C)C
InChi:InChI=1S/C17H20N2O4/c1-11-16(17(21)18-9-5-6-15(20)23-4)13-10-12(22-3)7-8-14(13)19(11)2/h5-8,10H,9H2,1-4H3,(H,18,21)
Definition date:2015-06-26
Last modified:2015-09-25
Release date:2015-09-30
Identifier:methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate
52K
52K
Name:N-{3-[(3R)-5-amino-3-methyl-3,6-dihydro-2H-1,4-oxazin-3-yl]phenyl}-5-chloropyridine-2-carboxamide
Formula:C17 H17 Cl N4 O2
SMILES:C3C(C)(c1cccc(c1)NC(=O)c2ncc(cc2)Cl)N=C(CO3)N
InChi:InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
Definition date:2015-07-16
Last modified:2015-09-25
Release date:2015-09-30
Identifier:N-{3-[(3R)-5-amino-3-methyl-3,6-dihydro-2H-1,4-oxazin-3-yl]phenyl}-5-chloropyridine-2-carboxamide
3KH
3KH
Name:5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine
Formula:C8 H6 N6 S
SMILES:n1nc(sc1c3cc2c(nnn2)cc3)N
InChi:InChI=1S/C8H6N6S/c9-8-13-12-7(15-8)4-1-2-5-6(3-4)11-14-10-5/h1-3H,(H2,9,13)(H,10,11,14)
Definition date:2014-09-05
Last modified:2015-09-25
Release date:2015-09-30
Identifier:5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine
3M9
3M9
Name:4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-5-yl}methyl)benzamide
Formula:C24 H22 F N5 O3
SMILES:O=C(NO)CC(n1nncc1CNC(=O)c2ccc(F)cc2)Cc4cc3ccccc3cc4
InChi:InChI=1S/C24H22FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-22-15-27-29-30(22)21(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h1-11,15,21,33H,12-14H2,(H,26,32)(H,28,31)/t21-/m1/s1
Definition date:2014-09-23
Last modified:2015-09-25
Release date:2015-09-30
Identifier:4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-5-yl}methyl)benzamide
3SK
3SK
Name:2-methylbenzoic acid
Formula:C8 H8 O2
SMILES:O=C(O)c1ccccc1C
InChi:InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
Definition date:2014-10-17
Last modified:2015-09-25
Release date:2015-09-30
Identifier:2-methylbenzoic acid
3U4
3U4
Name:2-fluorobenzoic acid
Formula:C7 H5 F O2
SMILES:Fc1ccccc1C(=O)O
InChi:InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
Definition date:2014-10-30
Last modified:2015-09-25
Release date:2015-09-30
Identifier:2-fluorobenzoic acid
35J
35J
Name:N-(pyridin-3-ylmethyl)thioformamide
Formula:C7 H8 N2 S
SMILES:S=CNCc1cccnc1
InChi:InChI=1S/C7H8N2S/c10-6-9-5-7-2-1-3-8-4-7/h1-4,6H,5H2,(H,9,10)
Definition date:2014-06-19
Last modified:2015-09-25
Release date:2015-09-30
Identifier:N-(pyridin-3-ylmethyl)thioformamide
4DF
4DF
Name:5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
Formula:C20 H18 Cl N7 O2 S
SMILES:CCN(c3nc(Nc2ccc1CNS(=O)(c1c2)=O)ncc3Cl)c4cccc5c4cnn5
InChi:InChI=1S/C20H18ClN7O2S/c1-2-28(17-5-3-4-16-14(17)10-23-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-24-31(29,30)18(12)8-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,27)(H,22,25,26)
Definition date:2015-03-04
Last modified:2015-09-25
Release date:2015-09-30
Identifier:5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
4DJ
4DJ
Name:3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol
Formula:C22 H22 N8 O
SMILES:Cn1c2c(cn1)cc(cc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5
InChi:InChI=1S/C22H22N8O/c1-29-19-7-6-16(12-15(19)13-25-29)26-22-23-9-8-21(27-22)30(10-3-11-31)20-5-2-4-18-17(20)14-24-28-18/h2,4-9,12-14,31H,3,10-11H2,1H3,(H,24,28)(H,23,26,27)
Definition date:2015-03-04
Last modified:2015-09-25
Release date:2015-09-30
Identifier:3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol
4DK
4DK
Name:3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol
Formula:C24 H23 N7 O2
SMILES:Cc1c(ocn1)c2cc(ccc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5
InChi:InChI=1S/C24H23N7O2/c1-16-23(33-15-26-16)17-5-2-6-18(13-17)28-24-25-10-9-22(29-24)31(11-4-12-32)21-8-3-7-20-19(21)14-27-30-20/h2-3,5-10,13-15,32H,4,11-12H2,1H3,(H,27,30)(H,25,28,29)
Definition date:2015-03-04
Last modified:2015-09-25
Release date:2015-09-30
Identifier:3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol
4DL
4DL
Name:2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol
Formula:C20 H19 N7 O3 S
SMILES:OCCN(c1nc(ncc1)Nc2cc3c(cc2)CNS3(=O)=O)c4cccc5nncc45
InChi:InChI=1S/C20H19N7O3S/c28-9-8-27(17-3-1-2-16-15(17)12-22-26-16)19-6-7-21-20(25-19)24-14-5-4-13-11-23-31(29,30)18(13)10-14/h1-7,10,12,23,28H,8-9,11H2,(H,22,26)(H,21,24,25)
Definition date:2015-03-04
Last modified:2015-09-25
Release date:2015-09-30
Identifier:2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol
4DN
4DN
Name:3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol
Formula:C21 H21 N7 O3 S
SMILES:O=S1(=O)NCc2c1cc(cc2)Nc3nc(ccn3)N(CCCO)c4cccc5nncc45
InChi:InChI=1S/C21H21N7O3S/c29-10-2-9-28(18-4-1-3-17-16(18)13-23-27-17)20-7-8-22-21(26-20)25-15-6-5-14-12-24-32(30,31)19(14)11-15/h1,3-8,11,13,24,29H,2,9-10,12H2,(H,23,27)(H,22,25,26)
Definition date:2015-03-04
Last modified:2015-09-25
Release date:2015-09-30
Identifier:3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol
4DQ
4DQ
Name:N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
Formula:C20 H18 F N7 O2 S
SMILES:Fc3c(N(c2c1cnnc1ccc2)CC)nc(nc3)Nc5cc4S(=O)(=O)NCc4cc5
InChi:InChI=1S/C20H18FN7O2S/c1-2-28(17-5-3-4-16-14(17)10-23-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-24-31(29,30)18(12)8-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,27)(H,22,25,26)
Definition date:2015-03-04
Last modified:2015-09-25
Release date:2015-09-30
Identifier:N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
191
191
Name:PROPIONYL COENZYME A
Formula:C24 H41 N7 O17 P3 S
SMILES:CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(C1OP(O)(=O)O)O)[N+]=2C=NC=3C=2N=CNC=3N
InChi:InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H8,25,26,27,28,29,32,36,37,38,39,40,41,42,43)/p+1/t13-,17-,18-,19-,23-/m1/s1
Definition date:2004-10-26
Last modified:2015-09-22
Identifier:6-amino-9-{(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-[(3S,5S,9S)-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahenicos-1-yl]tetrahydrofuran-2-yl}-1H-purin-9-ium (non-preferred name)
KQS
KQS
Name:(3S)-3-(2-fluorophenyl)-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)butanamide)
Formula:C18 H18 F N3 O2
SMILES:C[CH](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3ccccc3F
InChi:InChI=1S/C18H18FN3O2/c1-11(13-4-2-3-5-14(13)19)8-17(23)20-10-12-6-7-15-16(9-12)22-18(24)21-15/h2-7,9,11H,8,10H2,1H3,(H,20,23)(H2,21,22,24)/t11-/m0/s1
Definition date:2015-08-25
Last modified:2015-09-18
Release date:2015-09-23
Identifier:(3S)-3-(2-fluorophenyl)-N-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]butanamide
M0A
M0A
Name:1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
Formula:C22 H25 N5
SMILES:CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4
InChi:InChI=1S/C22H25N5/c1-2-3-11-19-26-20-21(17-9-4-5-10-18(17)25-22(20)24)27(19)14-16-8-6-7-15(12-16)13-23/h4-10,12H,2-3,11,13-14,23H2,1H3,(H2,24,25)
Definition date:2015-07-07
Last modified:2015-09-18
Release date:2015-09-23
Identifier:1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
1WD
1WD
Name:3-sulfanylpyridine-2-carboxylic acid
Formula:C6 H5 N O2 S
SMILES:O=C(O)c1ncccc1S
InChi:InChI=1S/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9)
Definition date:2013-07-03
Last modified:2015-09-18
Release date:2015-09-23
Identifier:3-sulfanylpyridine-2-carboxylic acid
MT6
MT6
Name:methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate
Formula:C15 H11 N O4
SMILES:c3c(c1cc2c(o1)C=CNC2=O)cccc3C(=O)OC
InChi:InChI=1S/C15H11NO4/c1-19-15(18)10-4-2-3-9(7-10)13-8-11-12(20-13)5-6-16-14(11)17/h2-8H,1H3,(H,16,17)
Definition date:2015-03-04
Last modified:2015-09-18
Release date:2015-09-23
Identifier:methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate
3XT
3XT
Name:4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
Formula:C16 H21 F N4 O2
SMILES:O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(N)c(F)c2
InChi:InChI=1S/C16H21FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8-
Definition date:2014-12-08
Last modified:2015-09-18
Release date:2015-09-23
Identifier:4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
48V
48V
Name:{[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid
Formula:C5 H10 N2 O3 S
SMILES:O=C(N)C(N)CSCC(=O)O
InChi:InChI=1S/C5H10N2O3S/c6-3(5(7)10)1-11-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1
Definition date:2015-02-13
Last modified:2015-09-18
Release date:2015-09-23
Identifier:{[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid
NR1
NR1
Name:(3R,4R)-3-hydroxy-4-[(phosphonooxy)methyl]pyrrolidinium
Formula:C5 H13 N O5 P
SMILES:P(O)(O)(=O)OCC1C(C[NH2+]C1)O
InChi:InChI=1S/C5H12NO5P/c7-5-2-6-1-4(5)3-11-12(8,9)10/h4-7H,1-3H2,(H2,8,9,10)/p+1/t4-,5+/m1/s1
Definition date:2015-09-14
Last modified:2015-09-18
Release date:2015-09-23
Identifier:(3R,4R)-3-hydroxy-4-[(phosphonooxy)methyl]pyrrolidinium
NSG
NSG
Name:(2S,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol
Formula:C8 H15 N O4 S
SMILES:C[CH]1N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
InChi:InChI=1S/C8H15NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h3-12H,2H2,1H3/t3-,4+,5+,6-,7+,8+/m0/s1
Definition date:2015-06-30
Last modified:2015-09-18
Release date:2015-09-23
Identifier:(2S,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol
55M
55M
Name:(4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
Formula:C20 H21 N3 O4 S
SMILES:c24c(cc(c1cc(c(OC)cc1)OC)nc2OC(C3CNC(C3)=O)C)ncs4
InChi:InChI=1S/C20H21N3O4S/c1-11(13-7-18(24)21-9-13)27-20-19-15(22-10-28-19)8-14(23-20)12-4-5-16(25-2)17(6-12)26-3/h4-6,8,10-11,13H,7,9H2,1-3H3,(H,21,24)/t11-,13-/m1/s1
Definition date:2015-07-29
Last modified:2015-09-18
Release date:2015-09-23
Identifier:(4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
55Y
55Y
Name:(5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one
Formula:C16 H16 N4 O3 S
SMILES:n4(ncc(c3cc1nscc1c(OC(C2OC(NC2)=O)C)c3)c4)C
InChi:InChI=1S/C16H16N4O3S/c1-9(15-6-17-16(21)23-15)22-14-4-10(11-5-18-20(2)7-11)3-13-12(14)8-24-19-13/h3-5,7-9,15H,6H2,1-2H3,(H,17,21)/t9-,15-/m1/s1
Definition date:2015-07-31
Last modified:2015-09-18
Release date:2015-09-23
Identifier:(5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one
5D7
5D7
Name:prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate
Formula:C12 H19 N5 O2 S
SMILES:O=C(OC[C@H]=C)c1csc(n1)C(CCCN/C(N)=N)N
InChi:InChI=1S/C12H19N5O2S/c1-2-6-19-11(18)9-7-20-10(17-9)8(13)4-3-5-16-12(14)15/h2,7-8H,1,3-6,13H2,(H4,14,15,16)/t8-/m0/s1
Definition date:2015-09-08
Last modified:2015-09-18
Release date:2015-09-23
Identifier:prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate

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數據於2024-09-11公開中

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