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2XE
2XE
Name:4-bromobenzenethiol
Formula:C6 H5 Br S
SMILES:Brc1ccc(S)cc1
InChi:InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
Definition date:2014-04-04
Last modified:2014-09-05
Release date:2014-09-10
Identifier:4-bromobenzenethiol
2XG
2XG
Name:3,4-difluorobenzenethiol
Formula:C6 H4 F2 S
SMILES:Fc1ccc(S)cc1F
InChi:InChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
Definition date:2014-04-04
Last modified:2014-09-05
Release date:2014-09-10
Identifier:3,4-difluorobenzenethiol
2XH
2XH
Name:naphthalene-1-thiol
Formula:C10 H8 S
SMILES:Sc2cccc1ccccc12
InChi:InChI=1S/C10H8S/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
Definition date:2014-04-07
Last modified:2014-09-05
Release date:2014-09-10
Identifier:naphthalene-1-thiol
2XK
2XK
Name:4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile
Formula:C17 H14 N2 O5
SMILES:N#Cc1ccc(cc1)C(=O)Cc2c(cc(OC)c(OC)c2)[N+]([O-])=O
InChi:InChI=1S/C17H14N2O5/c1-23-16-8-13(14(19(21)22)9-17(16)24-2)7-15(20)12-5-3-11(10-18)4-6-12/h3-6,8-9H,7H2,1-2H3
Definition date:2014-05-12
Last modified:2014-09-05
Release date:2014-07-02
Identifier:4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile
2XO
2XO
Name:1H-benzimidazol-2-ylmethanethiol
Formula:C8 H8 N2 S
SMILES:n2c1ccccc1nc2CS
InChi:InChI=1S/C8H8N2S/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)
Definition date:2014-04-08
Last modified:2014-09-05
Release date:2014-09-10
Identifier:1H-benzimidazol-2-ylmethanethiol
2XR
2XR
Name:2-chloro-1-(1H-indol-3-yl)ethanone
Formula:C10 H8 Cl N O
SMILES:ClCC(=O)c2c1ccccc1nc2
InChi:InChI=1S/C10H8ClNO/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H,5H2
Definition date:2014-04-08
Last modified:2014-09-05
Release date:2014-09-10
Identifier:2-chloro-1-(1H-indol-3-yl)ethanone
M68
M68
Name:7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine
Formula:C19 H20 Cl N3
SMILES:Clc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N
InChi:InChI=1S/C19H20ClN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
Definition date:2013-10-08
Last modified:2014-09-05
Release date:2014-02-19
Identifier:7-(2-{[2-(3-chlorophenyl)ethyl]amino}ethyl)quinolin-2-amine
2YB
2YB
Name:[(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
Formula:C29 H32 O7 S
SMILES:O=S(=O)(C)CCCOc1cc(c(c(c1)C)c2cccc(c2)COc4ccc3c(OCC3CC(=O)O)c4)C
InChi:InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
Definition date:2014-05-12
Last modified:2014-09-05
Release date:2014-07-16
Identifier:[(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
M6S
M6S
Name:(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
Formula:C23 H34 N6 O3
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)NC)C2CCCCC2)CC3
InChi:InChI=1S/C23H34N6O3/c1-26-19(30)14-27-20(16-5-3-2-4-6-16)23(32)29-12-11-18(29)22(31)28-13-15-7-9-17(10-8-15)21(24)25/h7-10,16,18,20,27H,2-6,11-14H2,1H3,(H3,24,25)(H,26,30)(H,28,31)/t18-,20+/m0/s1
Definition date:2012-09-14
Last modified:2014-09-05
Release date:2013-01-11
Identifier:(2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-(methylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide
30K
30K
Name:(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one
Formula:C30 H31 N5 O2
SMILES:O=C6C(=C(/c1ccccc1)c3nc2cc(OC)ccc2n3)/c5cc(NC4CCN(CC)CC4)ccc5N6
InChi:InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)/b28-27-
Definition date:2012-05-31
Last modified:2014-09-05
Identifier:(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one
M8B
M8B
Name:methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Formula:C37 H52 Br N5 O6
SMILES:O=C(OC)NC(C(=O)NN(Cc1ccc(Br)cc1)CCCC3(O)C(=O)NC(C(=O)NCC=CCc2ccc(cc2)C3)C(C)(C)C)C(C)(C)C
InChi:InChI=1S/C37H52BrN5O6/c1-35(2,3)29-31(44)39-21-9-8-11-25-12-14-26(15-13-25)23-37(48,33(46)40-29)20-10-22-43(24-27-16-18-28(38)19-17-27)42-32(45)30(36(4,5)6)41-34(47)49-7/h8-9,12-19,29-30,48H,10-11,20-24H2,1-7H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/b9-8-/t29-,30-,37-/m1/s1
Definition date:2013-03-01
Last modified:2014-09-05
Release date:2013-11-06
Identifier:methyl {(2S)-1-[2-(4-bromobenzyl)-2-{3-[(3R,6S,10Z)-6-tert-butyl-3-hydroxy-4,7-dioxo-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
30Z
30Z
Name:4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL
Formula:C18 H22 O4
SMILES:Oc1ccc(cc1O)CC(C)C(C)Cc2ccc(O)c(O)c2
InChi:InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12-/m0/s1
Definition date:2011-06-10
Last modified:2014-09-05
Identifier:4,4'-[(2S,3S)-2,3-dimethylbutane-1,4-diyl]dibenzene-1,2-diol
M8O
M8O
Name:4-Maleylacetoacetic acid
Formula:C8 H8 O6
SMILES:O=C(/C=CC(=O)O)CC(=O)CC(=O)O
InChi:InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)
Definition date:2012-12-03
Last modified:2014-09-05
Release date:2013-07-24
Identifier:(2Z)-4,6-dioxooct-2-enedioic acid
31F
31F
Name:4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamide
Formula:C14 H11 N3 O3 S
SMILES:O=S(=O)(N)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChi:InChI=1S/C14H11N3O3S/c15-21(19,20)10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H2,15,19,20)(H,16,17,18)
Definition date:2013-06-24
Last modified:2014-09-05
Release date:2013-10-30
Identifier:4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzenesulfonamide
31J
31J
Name:7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one
Formula:C17 H22 O6
SMILES:O=C2Oc1c(c(O)c(OC)cc1C(=C2CCOCCOC)C)C
InChi:InChI=1S/C17H22O6/c1-10-12(5-6-22-8-7-20-3)17(19)23-16-11(2)15(18)14(21-4)9-13(10)16/h9,18H,5-8H2,1-4H3
Definition date:2014-05-19
Last modified:2014-09-05
Release date:2014-09-03
Identifier:7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one
31K
31K
Name:2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol
Formula:C17 H19 N O3
SMILES:Oc3c(cc(c2ccc1c(OCCN1C)c2)cc3OC)C
InChi:InChI=1S/C17H19NO3/c1-11-8-13(10-16(20-3)17(11)19)12-4-5-14-15(9-12)21-7-6-18(14)2/h4-5,8-10,19H,6-7H2,1-3H3
Definition date:2014-05-19
Last modified:2014-09-05
Release date:2014-09-03
Identifier:2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol
31L
31L
Name:3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol
Formula:C18 H21 N O3
SMILES:Oc1c(cc(cc1OC)c3ccc(N2CCOCC2)cc3)C
InChi:InChI=1S/C18H21NO3/c1-13-11-15(12-17(21-2)18(13)20)14-3-5-16(6-4-14)19-7-9-22-10-8-19/h3-6,11-12,20H,7-10H2,1-2H3
Definition date:2014-05-19
Last modified:2014-09-05
Release date:2014-09-03
Identifier:3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol
31N
31N
Name:6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formula:C26 H28 F N5 O5
SMILES:Fc2cnc1c(nc(OC)cc1)c2CC(O)C56OCC(NCc4nc3c(OCC(=O)N3)cc4)(CC5)CC6
InChi:InChI=1S/C26H28FN5O5/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34)/t20-,25-,26-/m0/s1
Definition date:2014-05-20
Last modified:2014-09-05
Release date:2014-06-18
Identifier:6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
31V
31V
Name:N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide
Formula:C27 H26 N8 O2
SMILES:O=C(Nc2cc(nn2c1ccccc1)C3CC3)Cn6nnc(c5ccc(n4cc(nc4)C)c(OC)c5)c6
InChi:InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
Definition date:2014-05-22
Last modified:2014-09-05
Release date:2014-06-18
Identifier:N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide
31W
31W
Name:1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trifluoromethoxy)phenyl]urea
Formula:C21 H18 F3 N3 O2 S
SMILES:FC(F)(F)Oc1ccc(cc1)NC(=O)N(C2CC2)Cc3cccc(c3)c4nccs4
InChi:InChI=1S/C21H18F3N3O2S/c22-21(23,24)29-18-8-4-16(5-9-18)26-20(28)27(17-6-7-17)13-14-2-1-3-15(12-14)19-25-10-11-30-19/h1-5,8-12,17H,6-7,13H2,(H,26,28)
Definition date:2014-05-22
Last modified:2014-09-05
Release date:2014-06-18
Identifier:1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trifluoromethoxy)phenyl]urea
31X
31X
Name:4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
Formula:C27 H18 N4 O3
SMILES:O=C(O)c1cc6c(n1Cc2nc(on2)c3ccccc3)ccnc6c5c4ccccc4ccc5
InChi:InChI=1S/C27H18N4O3/c32-27(33)23-15-21-22(31(23)16-24-29-26(34-30-24)18-8-2-1-3-9-18)13-14-28-25(21)20-12-6-10-17-7-4-5-11-19(17)20/h1-15H,16H2,(H,32,33)
Definition date:2014-05-22
Last modified:2014-09-05
Release date:2014-06-18
Identifier:4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
31Y
31Y
Name:N~4~-[4-(morpholin-4-yl)phenyl]-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine
Formula:C23 H23 N7 O
SMILES:n1cccc(c1)CNc5nc2c(ncnc2Nc4ccc(N3CCOCC3)cc4)cc5
InChi:InChI=1S/C23H23N7O/c1-2-17(14-24-9-1)15-25-21-8-7-20-22(29-21)23(27-16-26-20)28-18-3-5-19(6-4-18)30-10-12-31-13-11-30/h1-9,14,16H,10-13,15H2,(H,25,29)(H,26,27,28)
Definition date:2014-05-22
Last modified:2014-09-05
Release date:2014-06-18
Identifier:N~4~-[4-(morpholin-4-yl)phenyl]-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine
32D
32D
Name:(1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1H-isoindol-3-amine
Formula:C24 H16 F3 N5
SMILES:FC(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5cccc(c4cncnc4)c5
InChi:InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
Definition date:2012-06-28
Last modified:2014-09-05
Release date:2012-10-12
Identifier:(1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-[3-(pyrimidin-5-yl)phenyl]-1H-isoindol-3-amine
32F
32F
Name:2-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethanoic acid
Formula:C16 H12 N2 O4
SMILES:O=C(O)COc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChi:InChI=1S/C16H12N2O4/c19-14(20)9-22-11-7-5-10(6-8-11)15-17-13-4-2-1-3-12(13)16(21)18-15/h1-8H,9H2,(H,19,20)(H,17,18,21)
Definition date:2013-06-24
Last modified:2014-09-05
Release date:2013-10-30
Identifier:[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenoxy]acetic acid
32W
32W
Name:N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide
Formula:C23 H21 N5 O2
SMILES:O=C(NCCOC)c1ccc(cc1)Nc4nc2c(cc(cc2)c3ccncc3)cn4
InChi:InChI=1S/C23H21N5O2/c1-30-13-12-25-22(29)17-2-5-20(6-3-17)27-23-26-15-19-14-18(4-7-21(19)28-23)16-8-10-24-11-9-16/h2-11,14-15H,12-13H2,1H3,(H,25,29)(H,26,27,28)
Definition date:2012-09-19
Last modified:2014-09-05
Release date:2013-02-22
Identifier:N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide

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數據於2024-09-11公開中

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