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H5S
H5S
Name:(5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one
Formula:C27 H30 F N3 O6 S2
SMILES:Fc1ccc(cc1C)CN5C(=O)C(C3=NS(=O)(=O)c2c4c(ccc23)CCN(C4)S(=O)(=O)C)=C(O)C5C(C)(C)C
InChi:InChI=1S/C27H30FN3O6S2/c1-15-12-16(6-9-20(15)28)13-31-25(27(2,3)4)23(32)21(26(31)33)22-18-8-7-17-10-11-30(38(5,34)35)14-19(17)24(18)39(36,37)29-22/h6-9,12,25,32H,10-11,13-14H2,1-5H3/t25-/m1/s1
Definition date:2009-04-29
Last modified:2011-06-04
Identifier:(5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one
315
315
Name:(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine
Formula:C20 H28 F2 N4 O4 S
SMILES:FC4CCN(C(=O)C(N)C(C2ONC(c1c(F)cc(cc1)S(=O)(=O)C)N2)CC3CC3)C4
InChi:InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19?/m0/s1
Definition date:2008-01-30
Last modified:2011-06-04
Identifier:(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine
316
316
Name:N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formula:C35 H42 F2 N4 O4
SMILES:O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc3ccccc3)CCN4
InChi:InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1
Definition date:2008-04-08
Last modified:2011-06-04
Identifier:N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
317
317
Name:(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
Formula:C21 H25 Cl F N3 O3 S
SMILES:F/C(=C1/CCCC1)C(N)C(c2nc(no2)c3c(Cl)cc(cc3)S(=O)(=O)C)CC4CC4
InChi:InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1
Definition date:2008-01-30
Last modified:2011-06-04
Identifier:(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
318
318
Name:N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formula:C34 H40 F2 N4 O4
SMILES:O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc3ccccc3)CN4)C
InChi:InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1
Definition date:2008-04-08
Last modified:2011-06-04
Identifier:N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
319
319
Name:N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide
Formula:C20 H16 F2 N4 O3
SMILES:Fc1ccc(cc1)CC(=O)NC(=O)Nc3ccc(Oc2ccnc(N)c2)c(F)c3
InChi:InChI=1S/C20H16F2N4O3/c21-13-3-1-12(2-4-13)9-19(27)26-20(28)25-14-5-6-17(16(22)10-14)29-15-7-8-24-18(23)11-15/h1-8,10-11H,9H2,(H2,23,24)(H2,25,26,27,28)
Definition date:2008-06-02
Last modified:2011-06-04
Identifier:N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide
320
320
Name:2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
Formula:C22 H16 F2 N4 O3
SMILES:Fc1ccc(cc1)CC(=O)NC(=O)Nc4ccc(Oc2ccnc3c2ccn3)c(F)c4
InChi:InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
Definition date:2008-04-23
Last modified:2011-06-04
Identifier:2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
321
321
Name:N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide
Formula:C22 H24 N4 O6 S3
SMILES:O=S(=O)(Nc3ccc4N=C(C1=C(O)C(=NN(C1=O)CCC(C)C)c2sccc2)CS(=O)(=O)c4c3)C
InChi:InChI=1S/C22H24N4O6S3/c1-13(2)8-9-26-22(28)19(21(27)20(24-26)17-5-4-10-33-17)16-12-35(31,32)18-11-14(25-34(3,29)30)6-7-15(18)23-16/h4-7,10-11,13,25,27H,8-9,12H2,1-3H3
Definition date:2008-05-09
Last modified:2011-06-04
Identifier:N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide
322
322
Name:[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
Formula:C14 H13 Br2 N O5 S2
SMILES:O=C(O)CN1C(=O)C(SC1=S)Cc2cc(OCC)c(O)c(Br)c2Br
InChi:InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1
Definition date:2008-06-20
Last modified:2011-06-04
Identifier:[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
324
324
Name:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
Formula:C17 H14 Cl F2 N3 O3 S
SMILES:O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(Cl)cnc2nc3)CCC
InChi:InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Definition date:2008-02-11
Last modified:2011-06-04
Identifier:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
327
327
Name:(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine
Formula:C10 H14 N2 O S
SMILES:O1c2ccsc2C(=[N@H])NC(C1)CCC
InChi:InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1
Definition date:2008-09-26
Last modified:2011-06-04
Identifier:(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine
328
328
Name:4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile
Formula:C19 H20 N4 O2
SMILES:O=C(c1ccc(C#N)cc1)N3CCC(Nc2nccc(OC)c2)CC3
InChi:InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)
Definition date:2008-09-26
Last modified:2011-06-04
Identifier:4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile
329
329
Name:(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
Formula:C8 H10 N2 O S
SMILES:N1=C(N)c2sccc2OC(C1)C
InChi:InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1
Definition date:2008-09-26
Last modified:2011-06-04
Identifier:(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
32P
32P
Name:3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE
Formula:C29 H34 F N3 O6 S
SMILES:Fc1ccc(cc1)C(NC(=O)c3cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c3)C
InChi:InChI=1S/C29H34FN3O6S/c1-21(23-10-12-25(30)13-11-23)33-29(35)24-16-26(38-19-28(34)32-15-7-3-6-14-31)18-27(17-24)39-40(36,37)20-22-8-4-2-5-9-22/h2,4-5,8-13,16-18,21H,3,6-7,14-15,19-20,31H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
Definition date:2004-08-16
Last modified:2011-06-04
Identifier:3-{2-[(5-aminopentyl)amino]-2-oxoethoxy}-5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}phenyl phenylmethanesulfonate
330
330
Name:9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
Formula:C24 H20 N2 O5
SMILES:O=C5c4c2c1cc(O)ccc1n(c2cc(c3ccccc3OC)c4C(=O)N5)CCCO
InChi:InChI=1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)
Definition date:2006-10-20
Last modified:2011-06-04
Identifier:9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
332
332
Name:(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
Formula:C17 H19 N3 O2 S
SMILES:N1=C(N)c4sccc4OCC1COc2cc3c(cc2)CCNC3
InChi:InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
Definition date:2008-09-26
Last modified:2011-06-04
Identifier:(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
333
333
Name:4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE
Formula:C20 H14 N4 O4
SMILES:O4c5ccc(Oc3nc(Oc2ccc(n1ccnc1)cc2)ncc3)cc5OC4
InChi:InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
Definition date:2007-02-07
Last modified:2011-06-04
Identifier:4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine
335
335
Name:[4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)METHYLPHOSPHONIC ACID
Formula:C29 H25 F4 N3 O6 P2
SMILES:FC(F)(c1ccc(cc1)CC(c2ccccc2)(n4nnc3ccccc34)Cc5ccc(cc5)C(F)(F)P(=O)(O)O)P(=O)(O)O
InChi:InChI=1S/C29H25F4N3O6P2/c30-28(31,43(37,38)39)23-14-10-20(11-15-23)18-27(22-6-2-1-3-7-22,36-26-9-5-4-8-25(26)34-35-36)19-21-12-16-24(17-13-21)29(32,33)44(40,41)42/h1-17H,18-19H2,(H2,37,38,39)(H2,40,41,42)
Definition date:2003-08-18
Last modified:2011-06-04
Identifier:{[2-(1H-benzotriazol-1-yl)-2-phenylpropane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid)
338
338
Name:2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL
Formula:C17 H11 N O3
SMILES:n1c4ccc(O)cc4oc1c3c2cccc(O)c2ccc3
InChi:InChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H
Definition date:2004-08-02
Last modified:2011-06-04
Identifier:2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol
33A
33A
Name:N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE
Formula:C21 H17 Cl N4 O
SMILES:O=C(NCc1ccccc1)c4cc(c3nncc3c2cc(Cl)ccc2)cn4
InChi:InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
Definition date:2007-01-15
Last modified:2011-06-04
Identifier:N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
33F
33F
Name:N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
Formula:C29 H30 F6 N6 O6 S
SMILES:O=S(=O)(c1ccc(OC(F)(F)F)cc1)N4C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CN(c3nnc(C(=O)NC(C)CC)cc3)CC4
InChi:InChI=1S/C29H30F6N6O6S/c1-3-18(2)37-26(42)23-12-13-25(39-38-23)40-14-15-41(48(44,45)22-10-8-21(9-11-22)47-29(33,34)35)24(17-40)27(43)36-16-19-4-6-20(7-5-19)46-28(30,31)32/h4-13,18,24H,3,14-17H2,1-2H3,(H,36,43)(H,37,42)/t18-,24+/m0/s1
Definition date:2011-02-12
Last modified:2011-06-04
Identifier:N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
33T
33T
Name:3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
Formula:C19 H18 Cl F4 N3 O3 S
SMILES:O=C(N)c1ccc(c(Cl)c1)S(=O)(=O)N3C(CN(c2c(cc(F)cc2)C(F)(F)F)CC3)C
InChi:InChI=1S/C19H18ClF4N3O3S/c1-11-10-26(16-4-3-13(21)9-14(16)19(22,23)24)6-7-27(11)31(29,30)17-5-2-12(18(25)28)8-15(17)20/h2-5,8-9,11H,6-7,10H2,1H3,(H2,25,28)/t11-/m1/s1
Definition date:2009-05-11
Last modified:2011-06-04
Identifier:3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
33Y
33Y
Name:1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
Formula:C25 H24 F2 N2 O3
SMILES:Fc1ccc(cc1F)C(=O)N4C=C(c3c(c2ccccc2n3)C(C4)(C)C)C(=O)OC(C)C
InChi:InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
Definition date:2009-01-06
Last modified:2011-06-04
Identifier:1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
33Z
33Z
Name:(2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(R)-[(1R)-1-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
Formula:C31 H38 N5 O7 P
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(C(C)C)P(=O)(O)CC(c2cc(NC(=[N@H])N)ccc2)C(=O)O)Cc3ccccc3
InChi:InChI=1S/C31H38N5O7P/c1-20(2)28(44(41,42)19-25(29(38)39)23-14-9-15-24(17-23)34-30(32)33)36-27(37)26(16-21-10-5-3-6-11-21)35-31(40)43-18-22-12-7-4-8-13-22/h3-15,17,20,25-26,28H,16,18-19H2,1-2H3,(H,35,40)(H,36,37)(H,38,39)(H,41,42)(H4,32,33,34)/t25-,26-,28+/m0/s1
Definition date:2007-04-26
Last modified:2011-06-04
Identifier:(2S)-3-[(R)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-2-methylpropyl](hydroxy)phosphoryl]-2-(3-carbamimidamidophenyl)propanoic acid
341
341
Name:(3,5-difluorophenyl)methanol
Formula:C7 H6 F2 O
SMILES:Fc1cc(cc(F)c1)CO
InChi:InChI=1S/C7H6F2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
Definition date:2008-10-02
Last modified:2011-06-04
Identifier:(3,5-difluorophenyl)methanol

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數據於2024-10-16公開中

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