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1NL
1NL
Name:2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
Formula:C28 H30 N4 O7
SMILES:O=C(N)c1cc(ccc1)NC(=O)c3nc(OC)ccc3c2ccc(C(=O)NC(C(C)(C)C)CO)cc2C(=O)O
InChi:InChI=1S/C28H30N4O7/c1-28(2,3)21(14-33)31-25(35)16-8-9-18(20(13-16)27(37)38)19-10-11-22(39-4)32-23(19)26(36)30-17-7-5-6-15(12-17)24(29)34/h5-13,21,33H,14H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)(H,37,38)/t21-/m1/s1
Definition date:2013-04-05
Last modified:2013-08-16
Release date:2013-08-21
Identifier:2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
0X9
0X9
Name:N~2~-sulfamoyl-L-arginine
Formula:C6 H15 N5 O4 S
SMILES:O=S(=O)(NC(C(=O)O)CCCNC(=[N@H])N)N
InChi:InChI=1S/C6H15N5O4S/c7-6(8)10-3-1-2-4(5(12)13)11-16(9,14)15/h4,11H,1-3H2,(H,12,13)(H4,7,8,10)(H2,9,14,15)/t4-/m0/s1
Definition date:2012-09-04
Last modified:2013-08-16
Release date:2013-08-21
Identifier:N~2~-sulfamoyl-L-arginine
14R
14R
Name:5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one
Formula:C31 H27 N7 O
SMILES:O=C1N(C=Cc2nc(n(c12)C6c5ccc(c3ccccc3c4nnnn4)cc5CC6)CC)Cc7ccccc7
InChi:InChI=1S/C31H27N7O/c1-2-28-32-26-16-17-37(19-20-8-4-3-5-9-20)31(39)29(26)38(28)27-15-13-22-18-21(12-14-24(22)27)23-10-6-7-11-25(23)30-33-35-36-34-30/h3-12,14,16-18,27H,2,13,15,19H2,1H3,(H,33,34,35,36)/t27-/m0/s1
Definition date:2012-10-09
Last modified:2013-08-16
Release date:2013-08-21
Identifier:5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one
1U0
1U0
Name:2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
Formula:C15 H23 N3 O9 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)CO
InChi:InChI=1S/C15H23N3O9P2S/c1-8-11(5-10-6-17-9(2)18-15(10)16)14(12(20)7-19)30-13(8)3-4-26-29(24,25)27-28(21,22)23/h6,12,19-20H,3-5,7H2,1-2H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/t12-/m1/s1
Definition date:2013-06-05
Last modified:2013-08-16
Release date:2013-08-21
Identifier:2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
1UF
1UF
Name:N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid
Formula:C19 H18 Cl N5 O6 S
SMILES:O=C(O)C(NC(=O)c3ccc(Sc1c(nc2N=C(N)NC(=O)c12)C)cc3Cl)CCC(=O)O
InChi:InChI=1S/C19H18ClN5O6S/c1-7-14(13-15(22-7)24-19(21)25-17(13)29)32-8-2-3-9(10(20)6-8)16(28)23-11(18(30)31)4-5-12(26)27/h2-3,6,11H,4-5H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t11-/m0/s1
Definition date:2013-06-07
Last modified:2013-08-16
Release date:2013-08-21
Identifier:N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid
1V5
1V5
Name:N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide
Formula:C26 H26 F N5 O2
SMILES:Fc1ccc(cc1)C6(NC(=O)c3ccc2nc(c4nccn4c2c3)NC5CCC(O)CC5)CC6
InChi:InChI=1S/C26H26FN5O2/c27-18-4-2-17(3-5-18)26(11-12-26)31-25(34)16-1-10-21-22(15-16)32-14-13-28-24(32)23(30-21)29-19-6-8-20(33)9-7-19/h1-5,10,13-15,19-20,33H,6-9,11-12H2,(H,29,30)(H,31,34)/t19-,20-
Definition date:2013-06-14
Last modified:2013-08-16
Release date:2013-08-21
Identifier:N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide
1WL
1WL
Name:Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide
Formula:C23 H19 N5 O3
SMILES:O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)Cc3cncn3
InChi:InChI=1S/C23H19N5O3/c24-19-11-7-17(8-12-19)4-2-1-3-16-5-9-18(10-6-16)22(29)27-21(23(30)28-31)13-20-14-25-15-26-20/h5-12,14-15,21,31H,13,24H2,(H,25,26)(H,27,29)(H,28,30)/t21-/m0/s1
Definition date:2013-07-10
Last modified:2013-08-16
Release date:2013-08-21
Identifier:Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide
1WM
1WM
Name:(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide
Formula:C26 H21 N3 O5
SMILES:O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)c3ccc(O)cc3
InChi:InChI=1S/C26H21N3O5/c27-21-13-7-18(8-14-21)4-2-1-3-17-5-9-20(10-6-17)25(32)28-23(26(33)29-34)24(31)19-11-15-22(30)16-12-19/h5-16,23-24,30-31,34H,27H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
Definition date:2013-07-10
Last modified:2013-08-16
Release date:2013-08-21
Identifier:(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide
1WN
1WN
Name:(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide
Formula:C27 H23 N3 O5
SMILES:O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)(c3ccc(O)cc3)C
InChi:InChI=1S/C27H23N3O5/c1-27(34,21-12-16-23(31)17-13-21)24(26(33)30-35)29-25(32)20-10-6-18(7-11-20)4-2-3-5-19-8-14-22(28)15-9-19/h6-17,24,31,34-35H,28H2,1H3,(H,29,32)(H,30,33)/t24-,27+/m1/s1
Definition date:2013-07-10
Last modified:2013-08-16
Release date:2013-08-21
Identifier:(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide
1Y7
1Y7
Name:(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl dihydrogen phosphate
Formula:C7 H17 O10 P
SMILES:O=P(OCC(O)C(O)C(O)C(O)C(O)CO)(O)O
InChi:InChI=1S/C7H17O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3-13H,1-2H2,(H2,14,15,16)/t3-,4+,5+,6+,7-/m0/s1
Definition date:2013-07-31
Last modified:2013-08-16
Release date:2013-08-21
Identifier:(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl dihydrogen phosphate
1YE
1YE
Name:(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
Formula:C17 H14 O4
SMILES:O=C(O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C
InChi:InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)
Definition date:2013-08-02
Last modified:2013-08-16
Release date:2013-08-21
Identifier:(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
20Y
20Y
Name:4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide
Formula:C19 H17 N3 O2 S
SMILES:O=C(Nc1ccc(cc1)C(=O)Nc2c(N)ccc(c2)c3sccc3)C
InChi:InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
Definition date:2013-08-14
Last modified:2013-08-16
Release date:2013-08-21
Identifier:4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide
IR1
IR1
Name:5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4-c]pyridazin-3-one
Formula:C18 H10 N6 O
SMILES:O=C4N=Nc5nnc(c1c3ccccn3nc1c2ccccc2)cc45
InChi:InChI=1S/C18H10N6O/c25-18-12-10-13(19-20-17(12)21-22-18)15-14-8-4-5-9-24(14)23-16(15)11-6-2-1-3-7-11/h1-10H
Definition date:2013-01-03
Last modified:2013-08-16
Release date:2013-08-21
Identifier:5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4-c]pyridazin-3-one
A2O
A2O
Name:N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide
Formula:C19 H22 N2 O3 S
SMILES:O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccccc3
InChi:InChI=1S/C19H22N2O3S/c1-2-12-21-18-10-9-17(13-16(18)8-11-19(21)22)20-25(23,24)14-15-6-4-3-5-7-15/h3-7,9-10,13,20H,2,8,11-12,14H2,1H3
Definition date:2013-06-28
Last modified:2013-08-09
Release date:2013-08-14
Identifier:N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide
1C8
1C8
Name:(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4-yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one
Formula:C20 H23 N7 O S
SMILES:O=C5N(c1c(nc(nc1)n2ccnc2c3ncsc3)N(C4CCCC4)C5CC)C
InChi:InChI=1S/C20H23N7OS/c1-3-15-19(28)25(2)16-10-22-20(24-18(16)27(15)13-6-4-5-7-13)26-9-8-21-17(26)14-11-29-12-23-14/h8-13,15H,3-7H2,1-2H3/t15-/m1/s1
Definition date:2012-12-03
Last modified:2013-08-09
Release date:2013-08-14
Identifier:(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4-yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one
1EJ
1EJ
Name:3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
Formula:C17 H9 Cl F N3 O2 S2
SMILES:Fc1ccc(cc1)c4nnc(S)n4c3ccc2c(sc(c2Cl)C(=O)O)c3
InChi:InChI=1S/C17H9ClFN3O2S2/c18-13-11-6-5-10(7-12(11)26-14(13)16(23)24)22-15(20-21-17(22)25)8-1-3-9(19)4-2-8/h1-7H,(H,21,25)(H,23,24)
Definition date:2013-01-03
Last modified:2013-08-09
Release date:2013-08-14
Identifier:3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
1EK
1EK
Name:{[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Formula:C18 H12 Cl N3 O2 S2
SMILES:O=C(O)CSc4nnc(c2sc1ccccc1c2Cl)n4c3ccccc3
InChi:InChI=1S/C18H12ClN3O2S2/c19-15-12-8-4-5-9-13(12)26-16(15)17-20-21-18(25-10-14(23)24)22(17)11-6-2-1-3-7-11/h1-9H,10H2,(H,23,24)
Definition date:2013-01-03
Last modified:2013-08-09
Release date:2013-08-14
Identifier:{[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
1N3
1N3
Name:1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide
Formula:C21 H25 Br N6 O2
SMILES:O=C(NCCCNc3c(Br)cnc2c3nc(c1ccc(OC)cc1)n2)C4(CN)CC4
InChi:InChI=1S/C21H25BrN6O2/c1-30-14-5-3-13(4-6-14)18-27-17-16(15(22)11-26-19(17)28-18)24-9-2-10-25-20(29)21(12-23)7-8-21/h3-6,11H,2,7-10,12,23H2,1H3,(H,25,29)(H2,24,26,27,28)
Definition date:2011-12-17
Last modified:2013-08-09
Release date:2013-08-14
Identifier:1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide
1R7
1R7
Name:N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfonyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
Formula:C25 H30 N4 O4 S
SMILES:O=C(n2cc1ccncc1c2)NCc3ccc(cc3)S(=O)(=O)C5CCN(C4CCOCC4)CC5
InChi:InChI=1S/C25H30N4O4S/c30-25(29-17-20-5-10-26-16-21(20)18-29)27-15-19-1-3-23(4-2-19)34(31,32)24-6-11-28(12-7-24)22-8-13-33-14-9-22/h1-5,10,16-18,22,24H,6-9,11-15H2,(H,27,30)
Definition date:2013-05-03
Last modified:2013-08-09
Release date:2013-08-14
Identifier:N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfonyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
J38
J38
Name:(2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxamic acid
Formula:C10 H10 N2 O3 S
SMILES:O=NC(=O)c2ccc1SC(C(=O)Nc1c2)C
InChi:InChI=1S/C10H8N2O3S/c1-5-9(13)11-7-4-6(10(14)12-15)2-3-8(7)16-5/h2-5H,1H3,(H,11,13)/t5-/m1/s1
Definition date:2013-07-25
Last modified:2013-08-09
Release date:2013-08-14
Identifier:(2R)-2-methyl-N,3-dioxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
0XF
0XF
Name:6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide
Formula:C18 H25 N7 O
SMILES:O=C(c2nnc(cc2Nc1nc(c(cc1)C)C)NC3CCCCC3N)N
InChi:InChI=1S/C18H25N7O/c1-10-7-8-15(21-11(10)2)23-14-9-16(24-25-17(14)18(20)26)22-13-6-4-3-5-12(13)19/h7-9,12-13H,3-6,19H2,1-2H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1
Definition date:2012-08-24
Last modified:2013-08-09
Release date:2013-08-14
Identifier:6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide
1RE
1RE
Name:4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
Formula:C22 H30 N6 O4
SMILES:N#Cc1ccc(cc1OCCC(C)C)Nc3nc(OCCN2CCOCC2)nc(OC)n3
InChi:InChI=1S/C22H30N6O4/c1-16(2)6-10-31-19-14-18(5-4-17(19)15-23)24-20-25-21(29-3)27-22(26-20)32-13-9-28-7-11-30-12-8-28/h4-5,14,16H,6-13H2,1-3H3,(H,24,25,26,27)
Definition date:2013-05-07
Last modified:2013-08-09
Release date:2013-08-14
Identifier:4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
1RP
1RP
Name:6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide
Formula:C10 H13 F N3 O9 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)C(=NC(F)=C1)C(=O)N)C(O)C2O
InChi:InChI=1S/C10H13FN3O9P/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(23-10)2-22-24(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H2,19,20,21)/t3-,6-,7-,10-/m1/s1
Definition date:2013-05-09
Last modified:2013-08-09
Release date:2013-08-14
Identifier:6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide
1SS
1SS
Name:(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium
Formula:C14 H26 N
SMILES:C=C(C1CCC2(C(C1)[NH+](C)CCC2)C)C
InChi:InChI=1S/C14H25N/c1-11(2)12-6-8-14(3)7-5-9-15(4)13(14)10-12/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13+,14+/m0/s1
Definition date:2013-05-23
Last modified:2013-08-09
Release date:2013-08-14
Identifier:(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium
1SV
1SV
Name:(4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium
Formula:C13 H22 N
SMILES:C21=[NH+]CCCC1(CCC(/C(=C)C)C2)C
InChi:InChI=1S/C13H21N/c1-10(2)11-5-7-13(3)6-4-8-14-12(13)9-11/h11H,1,4-9H2,2-3H3/p+1/t11-,13+/m0/s1
Definition date:2013-05-23
Last modified:2013-08-09
Release date:2013-08-14
Identifier:(4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium

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數據於2025-03-26公開中

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