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TFD
TFD
Name:N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
Formula:C18 H16 Cl F3 N6
SMILES:FC(F)(F)c1nc(ccc1)NCCNc2nc(nc(c2Cl)C)c3ncccc3
InChi:InChI=1S/C18H16ClF3N6/c1-11-15(19)17(28-16(26-11)12-5-2-3-8-23-12)25-10-9-24-14-7-4-6-13(27-14)18(20,21)22/h2-8H,9-10H2,1H3,(H,24,27)(H,25,26,28)
Definition date:2013-01-10
Last modified:2013-12-06
Release date:2013-12-11
Identifier:N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
TFV
TFV
Name:N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
Formula:C18 H16 Cl F3 N6
SMILES:FC(F)(F)c1ccc(nc1)NCCNc2nc(nc(c2Cl)C)c3ncccc3
InChi:InChI=1S/C18H16ClF3N6/c1-11-15(19)17(28-16(27-11)13-4-2-3-7-23-13)25-9-8-24-14-6-5-12(10-26-14)18(20,21)22/h2-7,10H,8-9H2,1H3,(H,24,26)(H,25,27,28)
Definition date:2013-01-10
Last modified:2013-12-06
Release date:2013-12-11
Identifier:N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
F85
F85
Name:N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosylamine
Formula:C18 H26 N2 O7
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)C(C)(C)C
InChi:InChI=1S/C18H26N2O7/c1-18(2,3)10-6-4-9(5-7-10)15(25)19-17(26)20-16-14(24)13(23)12(22)11(8-21)27-16/h4-7,11-14,16,21-24H,8H2,1-3H3,(H2,19,20,25,26)/t11-,12-,13+,14-,16-/m1/s1
Definition date:2012-11-22
Last modified:2013-12-06
Release date:2013-12-11
Identifier:N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosylamine
2C3
2C3
Name:N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
Formula:C25 H22 Cl2 N6 O4
SMILES:Clc1cccc(c1)C(NC(=O)c2cc(c(Cl)cc2)NC(=O)C4=Cc3c(nc(nc3)OC)NC4=O)CCN
InChi:InChI=1S/C25H22Cl2N6O4/c1-37-25-29-12-15-10-17(24(36)32-21(15)33-25)23(35)31-20-11-14(5-6-18(20)27)22(34)30-19(7-8-28)13-3-2-4-16(26)9-13/h2-6,9-12,19H,7-8,28H2,1H3,(H,30,34)(H,31,35)(H,29,32,33,36)/t19-/m1/s1
Definition date:2013-09-19
Last modified:2013-12-06
Release date:2013-12-11
Identifier:N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
2C4
2C4
Name:methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate
Formula:C17 H13 Cl N4 O5
SMILES:O=C(OC)c1cc(c(Cl)cc1)NC(=O)C3=Cc2c(nc(nc2)OC)NC3=O
InChi:InChI=1S/C17H13ClN4O5/c1-26-16(25)8-3-4-11(18)12(6-8)20-14(23)10-5-9-7-19-17(27-2)22-13(9)21-15(10)24/h3-7H,1-2H3,(H,20,23)(H,19,21,22,24)
Definition date:2013-09-19
Last modified:2013-12-06
Release date:2013-12-11
Identifier:methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate
2DX
2DX
Name:(3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
Formula:C30 H45 N5 O4
SMILES:O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC3c4c(OCC3)cccc4)C5CCCCC5)C(NC)CC
InChi:InChI=1S/C30H45N5O4/c1-3-23(31-2)28(36)33-27(20-10-5-4-6-11-20)30(38)35-18-21-12-9-16-34(21)19-25(35)29(37)32-24-15-17-39-26-14-8-7-13-22(24)26/h7-8,13-14,20-21,23-25,27,31H,3-6,9-12,15-19H2,1-2H3,(H,32,37)(H,33,36)/t21-,23+,24-,25+,27+/m1/s1
Definition date:2013-09-25
Last modified:2013-12-06
Release date:2013-12-11
Identifier:(3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
2DY
2DY
Name:(3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide
Formula:C34 H45 N5 O4
SMILES:O=C(NC(C(=O)N3CC2N(c1ccccc1C2)CC3C(=O)NC4c5c(OCC4)cccc5)C6CCCCC6)C(NC)CC
InChi:InChI=1S/C34H45N5O4/c1-3-26(35-2)32(40)37-31(22-11-5-4-6-12-22)34(42)39-20-24-19-23-13-7-9-15-28(23)38(24)21-29(39)33(41)36-27-17-18-43-30-16-10-8-14-25(27)30/h7-10,13-16,22,24,26-27,29,31,35H,3-6,11-12,17-21H2,1-2H3,(H,36,41)(H,37,40)/t24-,26-,27+,29-,31-/m0/s1
Definition date:2013-09-25
Last modified:2013-12-06
Release date:2013-12-11
Identifier:(3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide
2F3
2F3
Name:1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
Formula:C25 H17 Cl F N3 O3
SMILES:O=C5NC=CC=C5c2c1cc(c(F)cc1n(c2C(=O)O)Cc3cc4ccccc4nc3Cl)C
InChi:InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
Definition date:2013-10-07
Last modified:2013-12-06
Release date:2013-12-11
Identifier:1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
2GU
2GU
Name:5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide
Formula:C26 H22 F N5 O2
SMILES:Fc3ccc(c2cc1cnc(nc1cc2)N)cc3C(=O)Nc4ccc5c(c4)NC(=O)CC5(C)C
InChi:InChI=1S/C26H22FN5O2/c1-26(2)12-23(33)31-22-11-17(5-6-19(22)26)30-24(34)18-10-15(3-7-20(18)27)14-4-8-21-16(9-14)13-29-25(28)32-21/h3-11,13H,12H2,1-2H3,(H,30,34)(H,31,33)(H2,28,29,32)
Definition date:2013-10-17
Last modified:2013-12-06
Release date:2013-12-11
Identifier:5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide
2GV
2GV
Name:(4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
Formula:C26 H23 N5 O2
SMILES:O=C2OC(C)(C)C(c1ccccc1)N2c5ccc(c4cc(c3ncccn3)c(nc4)N)cc5
InChi:InChI=1S/C26H23N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-16,22H,1-2H3,(H2,27,30)/t22-/m0/s1
Definition date:2013-10-17
Last modified:2013-12-06
Release date:2013-12-11
Identifier:(4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
2GY
2GY
Name:(4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
Formula:C26 H29 N5 O2
SMILES:O=C2OC(C)(C)C(c1ccccc1)N2C5CCC(c4cc(c3ncccn3)c(nc4)N)CC5
InChi:InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20-,22-/m0/s1
Definition date:2013-10-17
Last modified:2013-12-06
Release date:2013-12-11
Identifier:(4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
1JC
1JC
Name:1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide
Formula:C29 H28 N6 O3 S
SMILES:O=S(=O)(NCc1ncccc1)Cc5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C=Cc6cc5
InChi:InChI=1S/C29H28N6O3S/c36-29-26-13-20(19-39(37,38)34-17-24-3-1-2-10-31-24)4-5-21(26)6-7-28-27(29)14-22(15-32-28)23-16-33-35(18-23)25-8-11-30-12-9-25/h1-7,10,13-16,18,25,30,34H,8-9,11-12,17,19H2
Definition date:2013-02-14
Last modified:2013-12-06
Release date:2013-12-11
Identifier:1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide
1CW
1CW
Name:3-amino-2-hydroxybenzoic acid
Formula:C7 H7 N O3
SMILES:O=C(O)c1cccc(N)c1O
InChi:InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)
Definition date:2012-12-07
Last modified:2013-12-06
Release date:2013-12-11
Identifier:3-amino-2-hydroxybenzoic acid
1DZ
1DZ
Name:1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
Formula:C17 H14 N2 O2
SMILES:O=C(O)c2nn(c1cccc(c1)C)c(c2)c3ccccc3
InChi:InChI=1S/C17H14N2O2/c1-12-6-5-9-14(10-12)19-16(11-15(18-19)17(20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)
Definition date:2013-07-30
Last modified:2013-12-06
Release date:2013-12-11
Identifier:1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
1GO
1GO
Name:N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
Formula:C8 H8 N4 O3 S3
SMILES:O=S(=O)(c1nnc(s1)NC(=O)Cc2sccc2)N
InChi:InChI=1S/C8H8N4O3S3/c9-18(14,15)8-12-11-7(17-8)10-6(13)4-5-2-1-3-16-5/h1-3H,4H2,(H2,9,14,15)(H,10,11,13)
Definition date:2013-01-25
Last modified:2013-12-06
Release date:2013-12-11
Identifier:N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
HZN
HZN
Name:hydrazine
Formula:H4 N2
SMILES:NN
InChi:InChI=1S/H4N2/c1-2/h1-2H2
Definition date:2013-10-17
Last modified:2013-12-06
Release date:2013-12-11
Identifier:hydrazine
UJ6
UJ6
Name:5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid
Formula:C17 H13 N O5
SMILES:O=C2Nc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O
InChi:InChI=1S/C17H13NO5/c19-16-11(10-3-1-2-4-12(10)18-16)7-9-5-6-13-15(23-8-22-13)14(9)17(20)21/h1-6,11H,7-8H2,(H,18,19)(H,20,21)/t11-/m0/s1
Definition date:2013-11-25
Last modified:2013-11-29
Release date:2013-12-04
Identifier:5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid
U6M
U6M
Name:6-methyluridine 5'-(dihydrogen phosphate)
Formula:C10 H15 N2 O9 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1C)C(O)C2O
InChi:InChI=1S/C10H15N2O9P/c1-4-2-6(13)11-10(16)12(4)9-8(15)7(14)5(21-9)3-20-22(17,18)19/h2,5,7-9,14-15H,3H2,1H3,(H,11,13,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1
Definition date:2013-10-29
Last modified:2013-11-29
Release date:2013-12-04
Identifier:6-methyluridine 5'-(dihydrogen phosphate)
ZRO
ZRO
Name:2,6-dioxo-5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C14 H11 F3 N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C(F)(F)F
InChi:InChI=1S/C14H11F3N2O4/c15-14(16,17)8-4-1-7(2-5-8)3-6-9-10(12(21)22)18-13(23)19-11(9)20/h1-2,4-5H,3,6H2,(H,21,22)(H2,18,19,20,23)
Definition date:2012-12-03
Last modified:2013-11-29
Release date:2013-12-04
Identifier:2,6-dioxo-5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
X21
X21
Name:tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
Formula:C26 H26 Cl N7 O2
SMILES:Clc2cc(c1cncn1C)ccc2Nc5ncc4c(n(c(c3cn(nc3)C)c4)C(=O)OC(C)(C)C)c5
InChi:InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
Definition date:2013-09-06
Last modified:2013-11-29
Release date:2013-12-04
Identifier:tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
KRO
KRO
Name:5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C14 H13 F N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(c2)C
InChi:InChI=1S/C14H13FN2O4/c1-7-6-8(3-5-10(7)15)2-4-9-11(13(19)20)16-14(21)17-12(9)18/h3,5-6H,2,4H2,1H3,(H,19,20)(H2,16,17,18,21)
Definition date:2012-11-29
Last modified:2013-11-29
Release date:2013-12-04
Identifier:5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
VRO
VRO
Name:5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C14 H14 N2 O5
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(OC)cc2
InChi:InChI=1S/C14H14N2O5/c1-21-9-5-2-8(3-6-9)4-7-10-11(13(18)19)15-14(20)16-12(10)17/h2-3,5-6H,4,7H2,1H3,(H,18,19)(H2,15,16,17,20)
Definition date:2012-11-29
Last modified:2013-11-29
Release date:2013-12-04
Identifier:5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
1VU
1VU
Name:propionyl Coenzyme A
Formula:C24 H40 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC
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,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
Definition date:2013-06-24
Last modified:2013-11-29
Release date:2013-12-04
Identifier:S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} propanethioate (non-preferred name)
1YV
1YV
Name:N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide
Formula:C19 H22 N2 O2 S
SMILES:N#Cc2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2
InChi:InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3/t15-/m0/s1
Definition date:2013-08-08
Last modified:2013-11-29
Release date:2013-12-04
Identifier:N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide
1YW
1YW
Name:N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
Formula:C16 H20 F N3 O2
SMILES:Fc2c(N1CCCC1)ccc(c2)C3=NOC(C3)CNC(=O)C
InChi:InChI=1S/C16H20FN3O2/c1-11(21)18-10-13-9-15(19-22-13)12-4-5-16(14(17)8-12)20-6-2-3-7-20/h4-5,8,13H,2-3,6-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
Definition date:2013-08-08
Last modified:2013-11-29
Release date:2013-12-04
Identifier:N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide

224931

数据于2024-09-11公开中

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