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DY1
DY1
Name:[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
Formula:C24 H23 F4 N O4 S
SMILES:c4c(S(C)(=O)=O)c2c(c1c(C(CC(O)=O)CCC1)n2C(C)c3ccc(cc3)C(F)(F)F)cc4F
InChi:InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1
Definition date:2017-11-13
Last modified:2018-11-09
Release date:2018-11-14
Identifier:[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
HG4
HG4
Name:1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}
Formula:C34 H38 N12 O4
SMILES:c6(cc(C(Nc2n(c1c(cc(cc1)C(N)=O)n2)CCCCn5c(NC(c3n(CC)nc(c3)C)=O)nc4c5ccc(c4)C(=O)N)=O)n(CC)n6)C
InChi:InChI=1S/C34H38N12O4/c1-5-45-27(15-19(3)41-45)31(49)39-33-37-23-17-21(29(35)47)9-11-25(23)43(33)13-7-8-14-44-26-12-10-22(30(36)48)18-24(26)38-34(44)40-32(50)28-16-20(4)42-46(28)6-2/h9-12,15-18H,5-8,13-14H2,1-4H3,(H2,35,47)(H2,36,48)(H,37,39,49)(H,38,40,50)
Definition date:2018-06-29
Last modified:2018-11-02
Release date:2018-11-07
Identifier:1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}
HGJ
HGJ
Name:2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide
Formula:C23 H24 N6 O3
SMILES:c1c3c(cc(c1)C(N)=O)nc(NC(c2cc(nn2CC)C)=O)n3CC(O)c4ccccc4
InChi:InChI=1S/C23H24N6O3/c1-3-29-19(11-14(2)27-29)22(32)26-23-25-17-12-16(21(24)31)9-10-18(17)28(23)13-20(30)15-7-5-4-6-8-15/h4-12,20,30H,3,13H2,1-2H3,(H2,24,31)(H,25,26,32)/t20-/m0/s1
Definition date:2018-06-29
Last modified:2018-11-02
Release date:2018-11-07
Identifier:2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide
HJP
HJP
Name:3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
Formula:C7 H6 O5
SMILES:O=C(O)C=1OC(C)=CC(C=1O)=O
InChi:InChI=1S/C7H6O5/c1-3-2-4(8)5(9)6(12-3)7(10)11/h2,9H,1H3,(H,10,11)
Definition date:2018-07-08
Last modified:2018-11-02
Release date:2018-11-07
Identifier:3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
HKD
HKD
Name:4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
Formula:C9 H8 O5
SMILES:OC(=O)C=1C=C(O)C(=O)C(=CC=1C)O
InChi:InChI=1S/C9H8O5/c1-4-2-6(10)8(12)7(11)3-5(4)9(13)14/h2-3H,1H3,(H,13,14)(H2,10,11,12)
Definition date:2018-07-09
Last modified:2018-11-02
Release date:2018-11-07
Identifier:4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
G5V
G5V
Name:5-hydroxy-2-methyl-4-oxo-4H-pyran-3-carboxylic acid
Formula:C7 H6 O5
SMILES:O=C(O)C1=C(OC=C(C1=O)O)C
InChi:InChI=1S/C7H6O5/c1-3-5(7(10)11)6(9)4(8)2-12-3/h2,8H,1H3,(H,10,11)
Definition date:2018-05-09
Last modified:2018-11-02
Release date:2018-11-07
Identifier:5-hydroxy-2-methyl-4-oxo-4H-pyran-3-carboxylic acid
G5Y
G5Y
Name:3-hydroxy-4-oxo-4H-pyran-2-carboxylic acid
Formula:C6 H4 O5
SMILES:O=C(O)C=1OC=CC(C=1O)=O
InChi:InChI=1S/C6H4O5/c7-3-1-2-11-5(4(3)8)6(9)10/h1-2,8H,(H,9,10)
Definition date:2018-05-09
Last modified:2018-11-02
Release date:2018-11-07
Identifier:3-hydroxy-4-oxo-4H-pyran-2-carboxylic acid
GEZ
GEZ
Name:6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine
Formula:C19 H24 N4 O3 S
SMILES:COc1cc2nccc(Nc3[nH]nc(C)c3C)c2cc1[S](=O)(=O)C(C)(C)C
InChi:InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)
Definition date:2018-09-13
Last modified:2018-11-02
Release date:2018-11-07
Identifier:6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine
FT8
FT8
Name:Omapatrilat
Formula:C19 H24 N2 O4 S2
SMILES:OC(=O)[CH]1CCC[CH]2SCC[CH](NC(=O)[CH](S)Cc3ccccc3)C(=O)N12
InChi:InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
Definition date:2018-07-25
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(4~{S},7~{S},10~{a}~{S})-5-oxidanylidene-4-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10~{a}-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
FY5
FY5
Name:estrone 3-sulfate
Formula:C18 H22 O5 S
SMILES:C[C]12CC[CH]3[CH](CCc4cc(O[S](O)(=O)=O)ccc34)[CH]1CCC2=O
InChi:InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16-,18-/m0/s1
Definition date:2018-08-16
Last modified:2018-11-02
Release date:2018-11-07
Identifier:[(8~{S},9~{R},13~{S},14~{S})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
J0S
J0S
Name:(3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C28 H37 N3 O8 S
SMILES:O(c1ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(OC3CC2OC(=O)NC2C3)=O)Cc4ccccc4)=O)C
InChi:InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1
Definition date:2018-08-02
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
8L9
8L9
Name:5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid
Formula:C20 H14 Br Cl2 F N2 O6 S2
SMILES:Cc1cc(F)c(Br)cc1N[S](=O)(=O)c2ccc(N[S](=O)(=O)c3cc(Cl)cc(Cl)c3)cc2C(O)=O
InChi:InChI=1S/C20H14BrCl2FN2O6S2/c1-10-4-17(24)16(21)9-18(10)26-34(31,32)19-3-2-13(8-15(19)20(27)28)25-33(29,30)14-6-11(22)5-12(23)7-14/h2-9,25-26H,1H3,(H,27,28)
Definition date:2017-07-28
Last modified:2018-11-02
Release date:2018-11-07
Identifier:5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid
F0Q
F0Q
Name:1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea
Formula:C23 H27 Br N8 O2
SMILES:Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC[CH]3c4ccccc4Br)n1
InChi:InChI=1S/C23H27BrN8O2/c1-30-28-21(27-29-30)15-31(14-16-8-10-17(25)11-9-16)23(34)26-13-22(33)32-12-4-7-20(32)18-5-2-3-6-19(18)24/h2-3,5-6,8-11,20H,4,7,12-15,25H2,1H3,(H,26,34)/t20-/m1/s1
Definition date:2018-05-16
Last modified:2018-11-02
Release date:2018-11-07
Identifier:1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea
F0W
F0W
Name:ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate
Formula:C15 H21 N7 O3
SMILES:CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2nnn(C)n2
InChi:InChI=1S/C15H21N7O3/c1-3-25-14(23)8-17-15(24)22(10-13-18-20-21(2)19-13)9-11-4-6-12(16)7-5-11/h4-7H,3,8-10,16H2,1-2H3,(H,17,24)
Definition date:2018-05-16
Last modified:2018-11-02
Release date:2018-11-07
Identifier:ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate
F1E
F1E
Name:ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate
Formula:C16 H22 N6 O3
SMILES:CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2cn(C)nn2
InChi:InChI=1S/C16H22N6O3/c1-3-25-15(23)8-18-16(24)22(11-14-10-21(2)20-19-14)9-12-4-6-13(17)7-5-12/h4-7,10H,3,8-9,11,17H2,1-2H3,(H,18,24)
Definition date:2018-05-16
Last modified:2018-11-02
Release date:2018-11-07
Identifier:ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate
F1Z
F1Z
Name:ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate
Formula:C15 H19 N3 O3
SMILES:CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(N)cc1
InChi:InChI=1S/C15H19N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h1,5-8H,4,9-11,16H2,2H3,(H,17,20)
Definition date:2018-05-17
Last modified:2018-11-02
Release date:2018-11-07
Identifier:ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate
F3Q
F3Q
Name:~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
Formula:C43 H42 N4 O6
SMILES:Oc1ccc(cc1)N(C(=O)c2cc(n3CCCCc23)c4cc5OCOc5cc4C(=O)N6Cc7ccccc7C[CH]6CN8CCOCC8)c9ccccc9
InChi:InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1
Definition date:2018-05-24
Last modified:2018-11-02
Release date:2018-11-07
Identifier:~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
L36
L36
Name:ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate
Formula:C15 H23 N3 O3
SMILES:CCCN(Cc1ccc(N)cc1)C(=O)NCC(=O)OCC
InChi:InChI=1S/C15H23N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h5-8H,3-4,9-11,16H2,1-2H3,(H,17,20)
Definition date:2018-05-16
Last modified:2018-11-02
Release date:2018-11-07
Identifier:ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate
H7P
H7P
Name:(2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
Formula:C24 H24 Cl F N2 O
SMILES:C3(c2c1c(ccc(c1)F)ncc2)CCC(CC3)C(C(Nc4ccc(cc4)Cl)=O)C
InChi:InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1
Definition date:2018-06-12
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
FGY
FGY
Name:N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
Formula:C27 H35 N5 O6
SMILES:C(C(NC(C(CC(=O)NCC(C)(C)C)NC(c1ccc(C(=O)NO)cc1)=O)=O)C)(NCc2ccccc2)=O
InChi:InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1
Definition date:2018-03-30
Last modified:2018-11-02
Release date:2018-11-07
Identifier:N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
HWY
HWY
Name:(3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C34 H41 N3 O8 S
SMILES:C(N(CC(C(Cc1ccccc1)NC(=O)OC4CC2C(OC(=O)N2c3ccccc3)C4)O)S(c5ccc(cc5)OC)(=O)=O)C(C)C
InChi:InChI=1S/C34H41N3O8S/c1-23(2)21-36(46(41,42)28-16-14-26(43-3)15-17-28)22-31(38)29(18-24-10-6-4-7-11-24)35-33(39)44-27-19-30-32(20-27)45-34(40)37(30)25-12-8-5-9-13-25/h4-17,23,27,29-32,38H,18-22H2,1-3H3,(H,35,39)/t27-,29+,30+,31-,32-/m1/s1
Definition date:2018-07-27
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
8XR
8XR
Name:(3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide
Formula:C24 H29 N3 O2
SMILES:C[CH]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)C(=O)Nc4ccc(C)cc4C
InChi:InChI=1S/C24H29N3O2/c1-15-9-11-20(16(2)13-15)25-23(28)18-10-12-21-22(14-18)27(19-7-5-6-8-19)17(3)24(29)26(21)4/h9-14,17,19H,5-8H2,1-4H3,(H,25,28)/t17-/m1/s1
Definition date:2017-11-06
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide
8XX
8XX
Name:(3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide
Formula:C22 H25 N3 O2
SMILES:C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)C(=O)N(C)c4ccc(C)cc4
InChi:InChI=1S/C22H25N3O2/c1-14-5-8-17(9-6-14)23(3)22(27)16-7-12-19-20(13-16)25(18-10-11-18)15(2)21(26)24(19)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1
Definition date:2017-11-06
Last modified:2018-11-02
Release date:2018-11-07
Identifier:(3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide
975
975
Name:4-(2-hydroxyethyl)benzene-1,2-diol
Formula:C8 H10 O3
SMILES:OCCc1ccc(O)c(O)c1
InChi:InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
Definition date:2017-04-26
Last modified:2018-11-02
Release date:2018-11-07
Identifier:4-(2-hydroxyethyl)benzene-1,2-diol
BWW
BWW
Name:4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid
Formula:C19 H14 F N O6 S
SMILES:OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F)ccc3O)cc1O
InChi:InChI=1S/C19H14FNO6S/c20-12-4-7-17(22)16(9-12)11-2-1-3-14(8-11)28(26,27)21-13-5-6-15(19(24)25)18(23)10-13/h1-10,21-23H,(H,24,25)
Definition date:2017-10-27
Last modified:2018-11-02
Release date:2018-11-07
Identifier:4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid

226707

數據於2024-10-30公開中

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