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8PW
8PW
Name:(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
Formula:C23 H25 F6 N3 O5 S
SMILES:O=S(=O)(c1ccc(OCC(F)(F)F)cc1C(F)(F)F)C4CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C3(C)CC3)C4
InChi:InChI=1S/C23H25F6N3O5S/c1-20(4-5-20)19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)38(35,36)17-3-2-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h2-3,8,11,14,16,30H,4-7,9-10,12H2,1H3,(H,31,33)/b30-11+/t14-,16+/m1/s1
Definition date:2013-06-03
Last modified:2014-09-05
Release date:2014-06-18
Identifier:(4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-1-[(1-methylcyclopropyl)carbonyl]-4-{[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide
PQW
PQW
Name:N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide
Formula:C27 H27 N5 O2 S2
SMILES:N(/c4ccc(OCC3NCC(Oc2cccc(NC(=[N@H])c1sccc1)c2)C3)cc4)=C(N)c5sccc5
InChi:InChI=1S/C27H27N5O2S2/c28-26(24-6-2-12-35-24)31-18-8-10-21(11-9-18)33-17-20-15-23(16-30-20)34-22-5-1-4-19(14-22)32-27(29)25-7-3-13-36-25/h1-14,20,23,30H,15-17H2,(H2,28,31)(H2,29,32)/t20-,23+/m0/s1
Definition date:2014-06-18
Last modified:2014-08-15
Release date:2014-08-20
Identifier:N-[3-({(3R,5S)-5-[(4-{(E)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)methyl]pyrrolidin-3-yl}oxy)phenyl]thiophene-2-carboximidamide
36X
36X
Name:4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine
Formula:C12 H16 N2
SMILES:[N@H]=C1C3=C(N(C2=C1CCC2)C)CCC3
InChi:InChI=1S/C12H16N2/c1-14-10-6-2-4-8(10)12(13)9-5-3-7-11(9)14/h13H,2-7H2,1H3
Definition date:2014-06-27
Last modified:2014-08-01
Release date:2014-08-06
Identifier:4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine
3X2
3X2
Name:2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
Formula:C17 H12 Cl N3 O2 S
SMILES:O=C(O)c3c(/C=N/Nc1nc(cs1)c2ccccc2Cl)cccc3
InChi:InChI=1S/C17H12ClN3O2S/c18-14-8-4-3-7-13(14)15-10-24-17(20-15)21-19-9-11-5-1-2-6-12(11)16(22)23/h1-10H,(H,20,21)(H,22,23)/b19-9+
Definition date:2013-08-01
Last modified:2014-07-18
Release date:2014-07-23
Identifier:2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
3XS
3XS
Name:2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
Formula:C18 H15 N3 O3 S
SMILES:O=C(O)c3c(/C=N/Nc1nc(cs1)c2cccc(OC)c2)cccc3
InChi:InChI=1S/C18H15N3O3S/c1-24-14-7-4-6-12(9-14)16-11-25-18(20-16)21-19-10-13-5-2-3-8-15(13)17(22)23/h2-11H,1H3,(H,20,21)(H,22,23)/b19-10+
Definition date:2013-08-01
Last modified:2014-07-18
Release date:2014-07-23
Identifier:2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
B3B
B3B
Name:2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
Formula:C17 H13 N3 O S
SMILES:O=Cc3c(/C=N/Nc1nc(cs1)c2ccccc2)cccc3
InChi:InChI=1S/C17H13N3OS/c21-11-15-9-5-4-8-14(15)10-18-20-17-19-16(12-22-17)13-6-2-1-3-7-13/h1-12H,(H,19,20)/b18-10+
Definition date:2013-08-01
Last modified:2014-07-18
Release date:2014-07-23
Identifier:2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
26Q
26Q
Name:N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine
Formula:C21 H23 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)C=Cc3ccc(c2ccccc2)cc3
InChi:InChI=1S/C21H23NO6/c23-12-16-18(25)19(26)20(27)21(28-16)22-17(24)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-11,16,18-21,23,25-27H,12H2,(H,22,24)/b11-8+/t16-,18-,19+,20-,21-/m1/s1
Definition date:2013-09-03
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine
26Y
26Y
Name:N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine
Formula:C18 H25 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)C=Cc2ccc(cc2)C(C)C
InChi:InChI=1S/C18H25NO6/c1-10(2)12-6-3-11(4-7-12)5-8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h3-8,10,13,15-18,20,22-24H,9H2,1-2H3,(H,19,21)/b8-5+/t13-,15-,16+,17-,18-/m1/s1
Definition date:2013-09-04
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine
2GK
2GK
Name:(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
Formula:C11 H9 B O4 S
SMILES:O=C(O)C=Cc1c2ccccc2sc1B(O)O
InChi:InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+
Definition date:2014-02-21
Last modified:2014-06-19
Release date:2014-06-18
Identifier:(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
OFH
OFH
Name:(4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide
Formula:C23 H24 Cl F6 N3 O5 S
SMILES:O=S(=O)(c1ccc(OC(C)C(F)(F)F)cc1Cl)C4CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C3(C(F)(F)F)CC3)C4
InChi:InChI=1S/C23H24ClF6N3O5S/c1-12(22(25,26)27)38-13-2-3-17(15(24)8-13)39(36,37)14-9-16(18(34)32-20(11-31)4-5-20)33(10-14)19(35)21(6-7-21)23(28,29)30/h2-3,8,11-12,14,16,31H,4-7,9-10H2,1H3,(H,32,34)/b31-11+/t12-,14+,16-/m0/s1
Definition date:2013-05-28
Last modified:2014-06-06
Release date:2014-06-11
Identifier:(4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide
Z13
Z13
Name:(E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
Formula:C16 H11 F6 N
SMILES:FC(F)(F)c2ccc(/C=N/Cc1ccc(cc1)C(F)(F)F)cc2
InChi:InChI=1S/C16H11F6N/c17-15(18,19)13-5-1-11(2-6-13)9-23-10-12-3-7-14(8-4-12)16(20,21)22/h1-9H,10H2
Definition date:2014-01-09
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
2WA
2WA
Name:(1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
Formula:C35 H70 O5
SMILES:OC(OC(COC(O)CCCCCCCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCC
InChi:InChI=1S/C35H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,33-38H,3-16,19-32H2,1-2H3/b18-17+/t33-,34-,35-/m0/s1
Definition date:2014-01-29
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
2WM
2WM
Name:(1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol
Formula:C39 H78 O5
SMILES:OC(OC(COC(O)CCCCCC/C=C/CCCCCCCCC)CO)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C39H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,37-42H,3-18,20,22-36H2,1-2H3/b21-19+/t37-,38-,39-/m0/s1
Definition date:2014-01-29
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol
3WM
3WM
Name:(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
Formula:C39 H76 O5
SMILES:OC(OC(COC(O)CCCCCCC=C/CCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCCC
InChi:InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37-42H,3-18,23-36H2,1-2H3/b21-19-,22-20+/t37-,38+,39-/m0/s1
Definition date:2014-01-29
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
2XC
2XC
Name:(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
Formula:C20 H21 N O2
SMILES:O=C(C=CN2CCCC(c1ccccc1)C2)c3ccccc3O
InChi:InChI=1S/C20H21NO2/c22-19-11-5-4-10-18(19)20(23)12-14-21-13-6-9-17(15-21)16-7-2-1-3-8-16/h1-5,7-8,10-12,14,17,22H,6,9,13,15H2/b14-12+/t17-/m0/s1
Definition date:2014-04-03
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
2XD
2XD
Name:(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
Formula:C15 H15 N3 O2
SMILES:O=C(c1ccccc1O)C=CN3CCc2cnnc2C3
InChi:InChI=1S/C15H15N3O2/c19-14-4-2-1-3-12(14)15(20)6-8-18-7-5-11-9-16-17-13(11)10-18/h1-4,6,8-9,19H,5,7,10H2,(H,16,17)/b8-6+
Definition date:2014-04-03
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
1X6
1X6
Name:O-[(2E)-3-AMINOPROP-2-ENOYL]-L-SERINE
Formula:C6 H10 N2 O4
SMILES:O=C(OCC(C(=O)O)N)C=CN
InChi:InChI=1S/C6H10N2O4/c7-2-1-5(9)12-3-4(8)6(10)11/h1-2,4H,3,7-8H2,(H,10,11)/b2-1+/t4-/m0/s1
Definition date:2011-06-23
Last modified:2014-04-29
Identifier:O-[(2E)-3-aminoprop-2-enoyl]-L-serine
2JA
2JA
Name:[(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid
Formula:C6 H14 O7 P2
SMILES:CC(CO)=CCC[P](O)(=O)O[P](O)(O)=O
InChi:InChI=1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+
Definition date:2013-10-28
Last modified:2014-04-18
Release date:2014-04-23
Identifier:[(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid
EE2
EE2
Name:(2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C22 H20 O7
SMILES:O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)/C=C4c3ccccc3CC4O
InChi:InChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)28-11-14(29-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17+/m1/s1
Definition date:2013-11-14
Last modified:2014-04-16
Release date:2013-11-27
Identifier:(2R)-2-(2-carboxyethyl)-6-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
4DS
4DS
Name:4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid
Formula:C16 H10 N2 O6 S4
SMILES:O=S(=O)(O)c1cc(N=C=S)ccc1C=Cc2ccc(N=C=S)cc2S(=O)(=O)O
InChi:InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+
Definition date:2014-01-16
Last modified:2014-04-15
Release date:2014-03-05
Identifier:5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid
RVN
RVN
Name:5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C17 H11 N O5
SMILES:O=C2Nc1ccccc1/C2=Cc3ccc4OCOc4c3C(=O)O
InChi:InChI=1S/C17H11NO5/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/h1-7H,8H2,(H,18,19)(H,20,21)/b11-7+
Definition date:2013-12-20
Last modified:2014-04-15
Release date:2014-01-08
Identifier:5-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
435
435
Name:4-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
Formula:C19 H18 N4 O3 S
SMILES:O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)c(c2)C)C)cc3
InChi:InChI=1S/C19H18N4O3S/c1-13-11-16(12-14(2)19(13)24)22-21-15-6-8-17(9-7-15)27(25,26)23-18-5-3-4-10-20-18/h3-12,24H,1-2H3,(H,20,23)/b22-21+
Definition date:2014-01-09
Last modified:2014-03-28
Release date:2014-04-02
Identifier:4-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
AE6
AE6
Name:6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
Formula:C23 H19 N3 O3
SMILES:O=C2C=Cc1cc(cnc1N2)C=CC(=O)N5CC(c4oc3ccccc3c4C)C5
InChi:InChI=1S/C23H19N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-11,17H,12-13H2,1H3,(H,24,25,27)/b9-6+
Definition date:2013-04-16
Last modified:2014-03-28
Release date:2014-04-02
Identifier:6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
631
631
Name:(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one
Formula:C29 H28 N4 O2
SMILES:O=C2Nc1ccc(OC)cc1C26CC6c4ccc5c(C=Cc3ccc(cc3)CN(C)C)nnc5c4
InChi:InChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/m0/s1
Definition date:2013-04-03
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one
NUD
NUD
Name:4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
Formula:C18 H17 N5 O3 S
SMILES:O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)cc2N)C)cc3
InChi:InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)/b22-21+
Definition date:2013-12-16
Last modified:2014-03-28
Release date:2014-04-02
Identifier:4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide

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數據於2024-07-10公開中

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