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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
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
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
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
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
B1E
B1E
Name:3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide
Formula:C27 H25 N5 O2
SMILES:N#CC(c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc3ccc4N=CN(C(=O)c4c3)C)(C)C
InChi:InChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)
Definition date:2012-07-27
Last modified:2012-11-09
Release date:2012-11-09
Identifier:3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide
0K5
0K5
Name:(5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:C23 H22 N3 O8 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1CNC4=Cc3c(ccc(Oc2ccccc2)c3)N(O)C4=O)C
InChi:InChI=1S/C23H22N3O8P/c1-14-22(27)19(16(11-24-14)13-33-35(30,31)32)12-25-20-10-15-9-18(34-17-5-3-2-4-6-17)7-8-21(15)26(29)23(20)28/h2-11,25,27,29H,12-13H2,1H3,(H2,30,31,32)
Definition date:2012-08-16
Last modified:2012-11-02
Release date:2012-11-02
Identifier:(5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
0KE
0KE
Name:(5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:C18 H20 N3 O8 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cc(OC)cc2)N(O)C3=O)C
InChi:InChI=1S/C18H20N3O8P/c1-10-17(22)14(12(7-19-10)9-29-30(25,26)27)8-20-15-5-11-3-4-13(28-2)6-16(11)21(24)18(15)23/h3-7,20,22,24H,8-9H2,1-2H3,(H2,25,26,27)
Definition date:2012-08-16
Last modified:2012-11-02
Release date:2012-11-02
Identifier:(5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
0L0
0L0
Name:(4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:C25 H26 N3 O8 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1CNC4=Cc2c(cc(OC)c(c2)Cc3ccccc3)N(O)C4=O)C
InChi:InChI=1S/C25H26N3O8P/c1-15-24(29)20(19(12-26-15)14-36-37(32,33)34)13-27-21-10-17-9-18(8-16-6-4-3-5-7-16)23(35-2)11-22(17)28(31)25(21)30/h3-7,9-12,27,29,31H,8,13-14H2,1-2H3,(H2,32,33,34)
Definition date:2012-08-16
Last modified:2012-11-02
Release date:2012-11-02
Identifier:(4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
13F
13F
Name:3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
Formula:C15 H15 N3 O3 S
SMILES:O=S(=O)(c1ccc2NC(=O)N(Cc2c1)C)Nc3ccccc3
InChi:InChI=1S/C15H15N3O3S/c1-18-10-11-9-13(7-8-14(11)16-15(18)19)22(20,21)17-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,16,19)
Definition date:2012-10-02
Last modified:2012-10-26
Release date:2012-10-26
Identifier:3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
14X
14X
Name:3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
Formula:C13 H17 N3 O3 S
SMILES:O=S(=O)(c2cc1c(NC(=O)N(C)C1)cc2)N3CCCC3
InChi:InChI=1S/C13H17N3O3S/c1-15-9-10-8-11(4-5-12(10)14-13(15)17)20(18,19)16-6-2-3-7-16/h4-5,8H,2-3,6-7,9H2,1H3,(H,14,17)
Definition date:2012-10-11
Last modified:2012-10-26
Release date:2012-10-26
Identifier:3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
14Z
14Z
Name:N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
Formula:C11 H15 N3 O3 S
SMILES:O=S(=O)(c1ccc2NC(=O)N(Cc2c1)C)NCC
InChi:InChI=1S/C11H15N3O3S/c1-3-12-18(16,17)9-4-5-10-8(6-9)7-14(2)11(15)13-10/h4-6,12H,3,7H2,1-2H3,(H,13,15)
Definition date:2012-10-11
Last modified:2012-10-26
Release date:2012-10-26
Identifier:N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
15E
15E
Name:6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
Formula:C9 H9 Br N2 O
SMILES:Brc1ccc2NC(=O)N(Cc2c1)C
InChi:InChI=1S/C9H9BrN2O/c1-12-5-6-4-7(10)2-3-8(6)11-9(12)13/h2-4H,5H2,1H3,(H,11,13)
Definition date:2012-10-11
Last modified:2012-10-26
Release date:2012-10-26
Identifier:6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
S33
S33
Name:(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide
Formula:C32 H34 Cl2 N6 O6 S
SMILES:O=C(NCc1cc(Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4
InChi:InChI=1S/C32H34Cl2N6O6S/c1-46-29-11-10-25(14-26(29)34)47(44,45)39-27(15-30(41)37-18-21-6-4-20(16-35)5-7-21)32(43)40-12-2-3-28(40)31(42)38-19-23-13-24(33)9-8-22(23)17-36/h4-11,13-14,27-28,39H,2-3,12,15,17-19,36H2,1H3,(H,37,41)(H,38,42)/t27-,28-/m0/s1
Definition date:2011-10-27
Last modified:2012-10-19
Release date:2012-10-19
Identifier:N~2~-[(3-chloro-4-methoxyphenyl)sulfonyl]-N-(4-cyanobenzyl)-L-asparaginyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
BJA
BJA
Name:(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
Formula:C26 H36 N8 O4 S
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CCCNC(=[N@H])N)CCC3
InChi:InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1
Definition date:2011-10-26
Last modified:2012-10-19
Release date:2012-10-19
Identifier:N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

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