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LUX
LUX
Name:(3R,3'R,6'S,9R,9'R,13R,13'S)-4',5'-DIDEHYDRO-5',6',7',8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-OCTADECAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
Formula:C40 H72 O2
SMILES:OC2CC(=C(/C=C/C(C)CCCC(C)CCCCC(C)CCCC(C)CCC1C(=CC(O)CC1(C)C)C)C(C)(C)C2)C
InChi:InChI=1S/C40H72O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h21,23,26,29-32,35-36,38,41-42H,11-20,22,24-25,27-28H2,1-10H3/b23-21+/t29-,30+,31-,32?,35+,36-,38?/m1/s1
Definition date:2005-01-19
Last modified:2011-06-04
Identifier:(3S,3'S,6R,9R,9'R,13S,13'R)-4,5-didehydro-5,6,7,8,9,9',10,10',11,11',12,12',13,13',14,14',15,15'-octadecahydro-beta,beta-carotene-3,3'-diol
LXG
LXG
Name:8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
Formula:C18 H19 N3 O S
SMILES:O=C2NC(=Nc1c4c(sc12)ccc(/C=C/C3CC3)c4)CN(C)C
InChi:InChI=1S/C18H19N3OS/c1-21(2)10-15-19-16-13-9-12(6-5-11-3-4-11)7-8-14(13)23-17(16)18(22)20-15/h5-9,11H,3-4,10H2,1-2H3,(H,19,20,22)/b6-5+
Definition date:2009-09-22
Last modified:2011-06-04
Identifier:8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
M03
M03
Name:1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
Formula:C18 H20 Cl N5
SMILES:Clc1ccc(cc1)C4(CCN(c2ncnc3c2ccn3)CC4)CN
InChi:InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
Definition date:2008-02-08
Last modified:2011-06-04
Identifier:1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
M04
M04
Name:1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
Formula:C19 H22 Cl N5
SMILES:Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)CN
InChi:InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
Definition date:2008-02-08
Last modified:2011-06-04
Identifier:1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
M05
M05
Name:4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
Formula:C18 H21 Cl N5
SMILES:Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[NH3+]
InChi:InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1
Definition date:2008-02-08
Last modified:2011-06-04
Identifier:4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
DRL
DRL
Name:2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one
Formula:C8 H10 N2 O S
SMILES:O=C1C2=C(N=C(N1)C)CCSC2
InChi:InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
Definition date:2008-01-31
Last modified:2011-06-04
Identifier:2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one
DTM
DTM
Name:2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE
Formula:C18 H22 N6 O3
SMILES:n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)c(OC)c(OC)c3)C
InChi:InChI=1S/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)
Definition date:2002-09-29
Last modified:2011-06-04
Identifier:N~6~-methyl-N~6~-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
DX6
DX6
Name:2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Formula:C14 H14 N4 O
SMILES:O=C1c2c(cnc2N=C(N1)N)CCc3ccccc3
InChi:InChI=1S/C14H14N4O/c15-14-17-12-11(13(19)18-14)10(8-16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,15,16,17,18,19)
Definition date:2007-12-17
Last modified:2011-06-04
Identifier:2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
DZF
DZF
Name:5-DEAZAFOLIC ACID
Formula:C20 H20 N6 O6
SMILES:O=C(O)C(NC(=O)c1ccc(cc1)NCc2cnc3NC(=NC(=O)c3c2)N)CCC(=O)O
InChi:InChI=1S/C20H20N6O6/c21-20-25-16-13(18(30)26-20)7-10(9-23-16)8-22-12-3-1-11(2-4-12)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,7,9,14,22H,5-6,8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,23,25,26,30)/t14-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N-[(4-{[(2-amino-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid
MO8
MO8
Name:4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
Formula:C8 H11 N3 S
SMILES:n1c(c2c(nc1N)CCSC2)C
InChi:InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)
Definition date:2009-01-13
Last modified:2011-06-04
Identifier:4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
MOB
MOB
Name:2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
Formula:C15 H14 N2 O5
SMILES:O=C(O)c2ccccc2/N=N/c1cc(OC)c(O)c(OC)c1
InChi:InChI=1S/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]benzoic acid
MOT
MOT
Name:N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE
Formula:C20 H22 N6 O6
SMILES:O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2c3c(nc(nc3oc2)N)N)CCC(=O)O
InChi:InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N-[(4-{[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid
MT5
MT5
Name:N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIMIDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM
Formula:C15 H30 N3 O4
SMILES:OC2C1N(C(/NC1)=[NH+]CCCCCCCC)C(O)C(O)C2O
InChi:InChI=1S/C15H29N3O4/c1-2-3-4-5-6-7-8-16-15-17-9-10-11(19)12(20)13(21)14(22)18(10)15/h10-14,19-22H,2-9H2,1H3,(H,16,17)/p+1/t10-,11-,12+,13-,14-/m1/s1
Definition date:2009-03-23
Last modified:2011-06-04
Identifier:N-[(3E,5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxyhexahydroimidazo[1,5-a]pyridin-3(2H)-ylidene]octan-1-aminium
3BA
3BA
Name:7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
Formula:C17 H22 N8 O
SMILES:O=C(N)c1cc2c(nc(nc2nc1N)C(C)(C)C)NCCc3ncnc3
InChi:InChI=1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)
Definition date:2007-11-20
Last modified:2011-06-04
Identifier:7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
MTB
MTB
Name:2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
Formula:C17 H18 N2 O3
SMILES:O=C(O)c2ccccc2/N=N/c1ccc(O)c(c1)C(C)(C)C
InChi:InChI=1S/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2-[(E)-(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzoic acid
MXA
MXA
Name:6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE
Formula:C17 H19 N5 O2
SMILES:n1cc(c(c2c1nc(nc2N)N)C)Cc3cc(OC)ccc3OC
InChi:InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:6-(2,5-dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
3FI
3FI
Name:3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid
Formula:C16 H18 N4 O5
SMILES:O=C1NC(=CC(=O)N1)CNCCCON=Cc2cccc(C(=O)O)c2
InChi:InChI=1S/C16H18N4O5/c21-14-8-13(19-16(24)20-14)10-17-5-2-6-25-18-9-11-3-1-4-12(7-11)15(22)23/h1,3-4,7-9,17H,2,5-6,10H2,(H,22,23)(H2,19,20,21,24)/b18-9+
Definition date:2008-11-24
Last modified:2011-06-04
Identifier:3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid
MYP
MYP
Name:4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE
Formula:C31 H42 N4 O5 S
SMILES:O=S(=O)(c1ccccc1)/C=C/C(NC(=O)C(NC(=O)N3CCC(N2CCOCC2)CC3)Cc4ccccc4)CCC
InChi:InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/t26-,29-/m0/s1
Definition date:2002-10-07
Last modified:2011-06-04
Identifier:Nalpha-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl}-L-phenylalaninamide
MZ2
MZ2
Name:(2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE
Formula:C26 H24 F6 N2 O4 S2
SMILES:O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)C=C(/C)C(F)(F)F)Cc2ccccc2)c3cc(F)c(F)cc3F
InChi:InChI=1S/C26H24F6N2O4S2/c1-16(26(30,31)32)10-25(36)33-22(11-17-6-3-2-4-7-17)23(35)15-34(14-18-8-5-9-39-18)40(37,38)24-13-20(28)19(27)12-21(24)29/h2-10,12-13,22-23,35H,11,14-15H2,1H3,(H,33,36)/b16-10+/t22-,23+/m0/s1
Definition date:2007-07-12
Last modified:2011-06-04
Identifier:(2E)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{(thiophen-2-ylmethyl)[(2,4,5-trifluorophenyl)sulfonyl]amino}propyl]-4,4,4-trifluoro-3-methylbut-2-enamide
3LM
3LM
Name:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid
Formula:C13 H19 N2 O7 P S
SMILES:O=P(O)(O)OCc1cnc(c(O)c1CNC(=C/CSC)/C(=O)O)C
InChi:InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h3,5,15-16H,4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-3+
Definition date:2010-03-03
Last modified:2011-06-04
Identifier:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid
NIU
NIU
Name:6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE
Formula:C19 H22 O3
SMILES:O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCC3
InChi:InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydrocyclohepta[b]pyran-2(5H)-one
3N4
3N4
Name:naphtho[2,1-b]thiophen-1-ylacetic acid
Formula:C14 H10 O2 S
SMILES:O=C(O)Cc1c3c(sc1)ccc2ccccc23
InChi:InChI=1S/C14H10O2S/c15-13(16)7-10-8-17-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-6,8H,7H2,(H,15,16)
Definition date:2010-05-25
Last modified:2011-06-04
Identifier:naphtho[2,1-b]thiophen-1-ylacetic acid
NN2
NN2
Name:1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE
Formula:C21 H18 F N3 O4 S
SMILES:Fc3cc4C(O)=C(C2=Nc1c(cccc1)S(=O)(=O)N2)C(=O)N(c4cc3)CCC5CC5
InChi:InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
Definition date:2006-04-10
Last modified:2011-06-04
Identifier:1-(2-cyclopropylethyl)-3-(1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2(1H)-one
NNN
NNN
Name:(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
Formula:C19 H26 N6 O
SMILES:n2c1c(cnn1c(nc2NC(CC)CO)NCc3ccccc3)C(C)C
InChi:InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Definition date:2008-07-09
Last modified:2011-06-04
Identifier:(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
701
701
Name:(2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE
Formula:C18 H24 Cl N3 O5 S2
SMILES:Clc3sc(/C(=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)C)cc3
InChi:InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1
Definition date:2007-03-27
Last modified:2011-06-04
Identifier:(1E)-2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}prop-1-ene-1-sulfonamide

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數據於2024-07-10公開中

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