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1CH
1CH
Name:N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine
Formula:C20 H22 N2 O2
SMILES:O=C(O)C(NC1=NC(Cc2ccccc12)(C)C)Cc3ccccc3
InChi:InChI=1S/C20H22N2O2/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19(23)24)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24)/t17-/m0/s1
Definition date:2012-12-06
Last modified:2013-03-01
Release date:2013-03-06
Identifier:N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine
F03
F03
Name:N-(4-OXO-3H-QUINAZOLIN-2-YL)ACETAMIDE
Formula:C10 H9 N3 O2
SMILES:CC(=O)NC1=Nc2ccccc2C(=O)N1
InChi:InChI=1S/C10H9N3O2/c1-6(14)11-10-12-8-5-3-2-4-7(8)9(15)13-10/h2-5H,1H3,(H2,11,12,13,14,15)
Definition date:2011-01-18
Last modified:2013-03-01
Release date:2013-03-06
Identifier:N-(4-oxo-3H-quinazolin-2-yl)ethanamide
0LZ
0LZ
Name:N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-ylmethyl]ethanediamide
Formula:C18 H17 Cl F N3 O2
SMILES:Clc1ccc(cc1F)NC(=O)C(=O)NCC3c2c(cccc2)CCN3
InChi:InChI=1S/C18H17ClFN3O2/c19-14-6-5-12(9-15(14)20)23-18(25)17(24)22-10-16-13-4-2-1-3-11(13)7-8-21-16/h1-6,9,16,21H,7-8,10H2,(H,22,24)(H,23,25)/t16-/m1/s1
Definition date:2012-02-27
Last modified:2013-02-22
Release date:2013-02-22
Identifier:N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-ylmethyl]ethanediamide
10Z
10Z
Name:N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine
Formula:C23 H23 N5 O
SMILES:n3c1c(cc(cc1)c2ccncc2)cnc3Nc4ccc(cc4)CNCCOC
InChi:InChI=1S/C23H23N5O/c1-29-13-12-25-15-17-2-5-21(6-3-17)27-23-26-16-20-14-19(4-7-22(20)28-23)18-8-10-24-11-9-18/h2-11,14,16,25H,12-13,15H2,1H3,(H,26,27,28)
Definition date:2012-09-28
Last modified:2013-02-22
Release date:2013-02-22
Identifier:N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine
1BI
1BI
Name:3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide
Formula:C31 H33 N3 O6 S
SMILES:O=C(N1CCOCC1)Cn5c3cc(C(=O)NS(=O)(=O)c2ccccc2)ccc3c(c5c4ccoc4)C6CCCCC6
InChi:InChI=1S/C31H33N3O6S/c35-28(33-14-17-39-18-15-33)20-34-27-19-23(31(36)32-41(37,38)25-9-5-2-6-10-25)11-12-26(27)29(22-7-3-1-4-8-22)30(34)24-13-16-40-21-24/h2,5-6,9-13,16,19,21-22H,1,3-4,7-8,14-15,17-18,20H2,(H,32,36)
Definition date:2012-08-21
Last modified:2013-02-15
Release date:2013-02-15
Identifier:3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide
VZV
VZV
Name:1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
Formula:C29 H32 Cl2 N4 O2 S
SMILES:O=C(N(C)C)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)CCC5
InChi:InChI=1S/C29H32Cl2N4O2S/c1-17(2)23-24(27(37)34-16-6-7-22(34)26(36)33(4)5)38-28-32-29(3,19-10-14-21(31)15-11-19)25(35(23)28)18-8-12-20(30)13-9-18/h8-15,17,22,25H,6-7,16H2,1-5H3/t22-,25+,29-/m0/s1
Definition date:2012-10-22
Last modified:2013-02-01
Release date:2013-02-01
Identifier:1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
0RS
0RS
Name:{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
Formula:C28 H27 N7 O
SMILES:O=C(c3ccnc(c2c1ccccc1cnc2)c3)c5nc4nc(ccc4n5)N6CCC(N(C)C)CC6
InChi:InChI=1S/C28H27N7O/c1-34(2)20-10-13-35(14-11-20)25-8-7-23-27(32-25)33-28(31-23)26(36)18-9-12-30-24(15-18)22-17-29-16-19-5-3-4-6-21(19)22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,31,32,33)
Definition date:2012-05-07
Last modified:2013-02-01
Release date:2013-02-01
Identifier:{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
1DY
1DY
Name:N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide
Formula:C25 H22 N4 O4
SMILES:O=C(Nc1ccccc1OC)c2ccc(cc2)NC(=O)CCC4=Nc3c(cccc3)C(=O)N4
InChi:InChI=1S/C25H22N4O4/c1-33-21-9-5-4-8-20(21)28-24(31)16-10-12-17(13-11-16)26-23(30)15-14-22-27-19-7-3-2-6-18(19)25(32)29-22/h2-13H,14-15H2,1H3,(H,26,30)(H,28,31)(H,27,29,32)
Definition date:2012-12-14
Last modified:2013-02-01
Release date:2013-02-01
Identifier:N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide
1FG
1FG
Name:2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one
Formula:C21 H22 N4 O2
SMILES:O=C1N=C(Nc2ccccc12)CN(C)CC(=O)N4c3ccccc3CCC4
InChi:InChI=1S/C21H22N4O2/c1-24(13-19-22-17-10-4-3-9-16(17)21(27)23-19)14-20(26)25-12-6-8-15-7-2-5-11-18(15)25/h2-5,7,9-11H,6,8,12-14H2,1H3,(H,22,23,27)
Definition date:2013-01-15
Last modified:2013-02-01
Release date:2013-02-01
Identifier:2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one
1RO
1RO
Name:(5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
Formula:C18 H13 N3 O S2
SMILES:O=C1N=C(S/C1=C/c3cc2cccnc2cc3)NCc4sccc4
InChi:InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10+
Definition date:2012-05-04
Last modified:2013-02-01
Release date:2013-02-01
Identifier:(5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
J94
J94
Name:(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
Formula:C21 H20 N O6
SMILES:O=C2OC(c3ccc1OCOc1c23)C5c4cc6OCOc6cc4CC[N+]5(C)C
InChi:InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1
Definition date:2013-01-15
Last modified:2013-02-01
Release date:2013-02-01
Identifier:(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PVG
PVG
Name:Phycoviolobilin, green light-absorbing form
Formula:C33 H40 N4 O6
SMILES:CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13,15,27,35H,7-12,14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,28-15-/t27-/m0/s1
Definition date:2012-11-12
Last modified:2013-01-25
Release date:2013-01-25
Identifier:3-[5-[[(2S)-3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[(Z)-[5-[(E)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
VPF
VPF
Name:N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide
Formula:C22 H32 N3 O8 P
SMILES:O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2
InChi:InChI=1S/C22H32N3O8P/c1-14(2)20(23-17(26)10-11-19(27)28)22(30)25-12-6-9-16(25)21(29)24-18(34(31,32)33)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18,20H,6,9-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)(H2,31,32,33)/t16-,18-,20-/m0/s1
Definition date:2012-02-10
Last modified:2013-01-18
Release date:2013-01-18
Identifier:N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide
6RG
6RG
Name:2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine
Formula:C22 H20 N4
SMILES:n2c1c(ccc(c1)N)c(nc2c3ccccc3)NCCc4ccccc4
InChi:InChI=1S/C22H20N4/c23-18-11-12-19-20(15-18)25-21(17-9-5-2-6-10-17)26-22(19)24-14-13-16-7-3-1-4-8-16/h1-12,15H,13-14,23H2,(H,24,25,26)
Definition date:2012-02-08
Last modified:2013-01-18
Release date:2013-01-18
Identifier:2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine
IR4
IR4
Name:1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone
Formula:C19 H19 N3 O2
SMILES:O=C(c2cc(c1ncccc1)c3cc(ccn23)N4CCOCC4)C
InChi:InChI=1S/C19H19N3O2/c1-14(23)18-13-16(17-4-2-3-6-20-17)19-12-15(5-7-22(18)19)21-8-10-24-11-9-21/h2-7,12-13H,8-11H2,1H3
Definition date:2013-01-16
Last modified:2013-01-18
Release date:2013-01-18
Identifier:1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone
TJF
TJF
Name:4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile
Formula:C21 H21 N7 O2 S
SMILES:O=C(N1CCOCC1)c2cc(ccc2)Nc3ncc(C#N)c(n3)c4sc(nc4C)NC
InChi:InChI=1S/C21H21N7O2S/c1-13-18(31-21(23-2)25-13)17-15(11-22)12-24-20(27-17)26-16-5-3-4-14(10-16)19(29)28-6-8-30-9-7-28/h3-5,10,12H,6-9H2,1-2H3,(H,23,25)(H,24,26,27)
Definition date:2012-10-03
Last modified:2013-01-04
Release date:2013-01-04
Identifier:4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile
0DX
0DX
Name:4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Formula:C44 H66 N10 O6
SMILES:O=C6c2c5c3c(c(NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCN4CCN(C)CC4)c5C(=O)N6CCCN7CCOCC7)CCCN8CCOCC8
InChi:InChI=1S/C44H66N10O6/c1-47-15-19-49(20-16-47)9-3-7-45-35-31-33-38-37-34(42(56)53(43(57)39(35)37)13-5-11-51-23-27-59-28-24-51)32-36(46-8-4-10-50-21-17-48(2)18-22-50)40(38)44(58)54(41(33)55)14-6-12-52-25-29-60-30-26-52/h31-32,45-46H,3-30H2,1-2H3
Definition date:2011-12-19
Last modified:2012-12-28
Release date:2012-12-28
Identifier:4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
1BV
1BV
Name:(2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide
Formula:C41 H51 N7 O9 S
SMILES:O=C(NC2C=CCC=CCCC6CC6(C(=O)NS(=O)(=O)C1(C)CC1)NC(=O)C5N(C2=O)CC(Oc3c4ccc(OC)c(c4nc(OC(C)C)c3)C)C5)c7nn(cc7)C
InChi:InChI=1S/C41H51N7O9S/c1-24(2)56-34-21-33(28-14-15-32(55-6)25(3)35(28)43-34)57-27-20-31-37(50)44-41(39(52)46-58(53,54)40(4)17-18-40)22-26(41)12-10-8-7-9-11-13-30(38(51)48(31)23-27)42-36(49)29-16-19-47(5)45-29/h7-8,11,13-16,19,21,24,26-27,30-31H,9-10,12,17-18,20,22-23H2,1-6H3,(H,42,49)(H,44,50)(H,46,52)/b8-7+,13-11+/t26-,27-,30+,31+,41-/m1/s1
Definition date:2012-11-28
Last modified:2012-12-28
Release date:2012-12-28
Identifier:(2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide
0RX
0RX
Name:2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridine-4-carboxamide
Formula:C21 H20 N4 O3
SMILES:O=C(Nc2ccc(Oc1ccncc1)cc2)c3cc(ncc3)N4CCOCC4
InChi:InChI=1S/C21H20N4O3/c26-21(16-5-10-23-20(15-16)25-11-13-27-14-12-25)24-17-1-3-18(4-2-17)28-19-6-8-22-9-7-19/h1-10,15H,11-14H2,(H,24,26)
Definition date:2012-05-10
Last modified:2012-12-14
Release date:2012-12-14
Identifier:2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridine-4-carboxamide
TIF
TIF
Name:N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:C26 H35 N5 O4 S
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC(C)C)CCC3
InChi:InChI=1S/C26H35N5O4S/c1-18(2)15-22(30-36(34,35)17-20-7-4-3-5-8-20)26(33)31-14-6-9-23(31)25(32)29-16-19-10-12-21(13-11-19)24(27)28/h3-5,7-8,10-13,18,22-23,30H,6,9,14-17H2,1-2H3,(H3,27,28)(H,29,32)/t22-,23+/m1/s1
Definition date:2011-12-19
Last modified:2012-12-07
Release date:2012-12-07
Identifier:N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
0OK
0OK
Name:3-phenylquinazolin-4(3H)-one
Formula:C14 H10 N2 O
SMILES:O=C1c3ccccc3N=CN1c2ccccc2
InChi:InChI=1S/C14H10N2O/c17-14-12-8-4-5-9-13(12)15-10-16(14)11-6-2-1-3-7-11/h1-10H
Definition date:2012-04-03
Last modified:2012-11-30
Release date:2012-11-30
Identifier:3-phenylquinazolin-4(3H)-one
IRG
IRG
Name:N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
Formula:C17 H16 N4
SMILES:n2c1c(ccc(c1)N)c(nc2c3ccccc3)NC4CC4
InChi:InChI=1S/C17H16N4/c18-12-6-9-14-15(10-12)20-16(11-4-2-1-3-5-11)21-17(14)19-13-7-8-13/h1-6,9-10,13H,7-8,18H2,(H,19,20,21)
Definition date:2012-02-08
Last modified:2012-11-30
Release date:2012-11-30
Identifier:N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
54F
54F
Name:3-(pyridin-2-yloxy)aniline
Formula:C11 H10 N2 O
SMILES:O(c1cc(N)ccc1)c2ncccc2
InChi:InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11/h1-8H,12H2
Definition date:2012-07-02
Last modified:2012-11-23
Release date:2012-11-23
Identifier:3-(pyridin-2-yloxy)aniline
0YO
0YO
Name:2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
Formula:C21 H17 N5 O2
SMILES:O=C2c1cc(nc1CCN2)c3nc(ncc3OC)c4cc5ccccc5nc4
InChi:InChI=1S/C21H17N5O2/c1-28-18-11-24-20(13-8-12-4-2-3-5-15(12)23-10-13)26-19(18)17-9-14-16(25-17)6-7-22-21(14)27/h2-5,8-11,25H,6-7H2,1H3,(H,22,27)
Definition date:2012-10-11
Last modified:2012-11-16
Release date:2012-11-16
Identifier:2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
0W7
0W7
Name:2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-N-phenylacetamide
Formula:C16 H18 N4 O3
SMILES:O=C1C=C(N=C(N1)CC(=O)Nc2ccccc2)N3CCOCC3
InChi:InChI=1S/C16H18N4O3/c21-15(17-12-4-2-1-3-5-12)10-13-18-14(11-16(22)19-13)20-6-8-23-9-7-20/h1-5,11H,6-10H2,(H,17,21)(H,18,19,22)
Definition date:2012-07-19
Last modified:2012-11-09
Release date:2012-11-09
Identifier:2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-N-phenylacetamide

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數據於2024-08-07公開中

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