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4X8
4X8
Name:2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:C16 H20 N4
SMILES:C1N(Cc2c(C1)cccc2N)Cc3c(c(ccn3)N)C
InChi:InChI=1S/C16H20N4/c1-11-14(17)5-7-19-16(11)10-20-8-6-12-3-2-4-15(18)13(12)9-20/h2-5,7H,6,8-10,18H2,1H3,(H2,17,19)
Definition date:2015-06-16
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4XC
4XC
Name:3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide
Formula:C13 H19 N3 O
SMILES:C1N(Cc2c(C1)cccc2N)CCC(NC)=O
InChi:InChI=1S/C13H19N3O/c1-15-13(17)6-8-16-7-5-10-3-2-4-12(14)11(10)9-16/h2-4H,5-9,14H2,1H3,(H,15,17)
Definition date:2015-06-16
Last modified:2016-06-24
Release date:2016-06-29
Identifier:3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide
4XD
4XD
Name:2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:C12 H18 N2 O
SMILES:C1N(Cc2c(C1)cccc2N)CCOC
InChi:InChI=1S/C12H18N2O/c1-15-8-7-14-6-5-10-3-2-4-12(13)11(10)9-14/h2-4H,5-9,13H2,1H3
Definition date:2015-06-16
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine
4XG
4XG
Name:2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:C14 H23 N3
SMILES:C1N(Cc2c(C1)cccc2N)CCCN(C)C
InChi:InChI=1S/C14H23N3/c1-16(2)8-4-9-17-10-7-12-5-3-6-14(15)13(12)11-17/h3,5-6H,4,7-11,15H2,1-2H3
Definition date:2015-06-17
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4XJ
4XJ
Name:2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:C14 H22 N2 O2
SMILES:COCC(N2CCc1cccc(c1C2)N)COC
InChi:InChI=1S/C14H22N2O2/c1-17-9-12(10-18-2)16-7-6-11-4-3-5-14(15)13(11)8-16/h3-5,12H,6-10,15H2,1-2H3
Definition date:2015-06-17
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
4XK
4XK
Name:2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
Formula:C17 H26 N2 O2
SMILES:C1N(Cc2c(C1)c(N)ccc2)CCCOC3CCOCC3
InChi:InChI=1S/C17H26N2O2/c18-17-4-1-3-14-13-19(9-5-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2
Definition date:2015-06-17
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
4XL
4XL
Name:2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:C16 H25 N3 O
SMILES:C1N(Cc2c(C1)cccc2N)CCCN3CCOCC3
InChi:InChI=1S/C16H25N3O/c17-16-4-1-3-14-5-8-19(13-15(14)16)7-2-6-18-9-11-20-12-10-18/h1,3-4H,2,5-13,17H2
Definition date:2015-06-17
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4XM
4XM
Name:2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:C17 H26 N2 O2
SMILES:C1N(Cc2c(C1)cccc2N)CCCOC3CCOCC3
InChi:InChI=1S/C17H26N2O2/c18-17-4-1-3-14-5-9-19(13-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2
Definition date:2015-06-17
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4XP
4XP
Name:4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)
Formula:C9 H14 N6
SMILES:C(Cc1nnn(C)c1)Cc2nnn(c2)C
InChi:InChI=1S/C9H14N6/c1-14-6-8(10-12-14)4-3-5-9-7-15(2)13-11-9/h6-7H,3-5H2,1-2H3
Definition date:2015-06-18
Last modified:2016-06-24
Release date:2016-06-29
Identifier:4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)
4XQ
4XQ
Name:4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole)
Formula:C15 H26 N6
SMILES:C(Cn1cc(nn1)CCCCCc2cn(CCC)nn2)C
InChi:InChI=1S/C15H26N6/c1-3-10-20-12-14(16-18-20)8-6-5-7-9-15-13-21(11-4-2)19-17-15/h12-13H,3-11H2,1-2H3
Definition date:2015-06-18
Last modified:2016-06-24
Release date:2016-06-29
Identifier:4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole)
4Z2
4Z2
Name:2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide
Formula:C22 H28 N4 O2
SMILES:C1CCC1Nc2nccc(c2)C(NCC(O)CN3Cc4c(CC3)cccc4)=O
InChi:InChI=1S/C22H28N4O2/c27-20(15-26-11-9-16-4-1-2-5-18(16)14-26)13-24-22(28)17-8-10-23-21(12-17)25-19-6-3-7-19/h1-2,4-5,8,10,12,19-20,27H,3,6-7,9,11,13-15H2,(H,23,25)(H,24,28)/t20-/m0/s1
Definition date:2015-06-29
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide
65V
65V
Name:3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
Formula:C24 H15 F N4 O4
SMILES:c5(n4cc(c1nc2c(cc1)c(ccc2)Oc3cc(ccc3)C(=O)O)nn4)cc(c(cc5)O)F
InChi:InChI=1S/C24H15FN4O4/c25-18-12-15(7-10-22(18)30)29-13-21(27-28-29)20-9-8-17-19(26-20)5-2-6-23(17)33-16-4-1-3-14(11-16)24(31)32/h1-13,30H,(H,31,32)
Definition date:2016-02-01
Last modified:2016-06-24
Release date:2016-06-29
Identifier:3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
67S
67S
Name:{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
Formula:C21 H27 F3 N4 O4 S
SMILES:O=S(=O)(C)c1c(CO)ccc(c1)N2CC(C(C)C)N(CC2)c3nc(C(F)(F)F)c(cn3)CO
InChi:InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Definition date:2016-02-15
Last modified:2016-06-24
Release date:2016-06-29
Identifier:{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
68N
68N
Name:[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
Formula:C10 H13 N O
SMILES:c1c2c(ccc1)C(NCC2)CO
InChi:InChI=1S/C10H13NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10-12H,5-7H2/t10-/m1/s1
Definition date:2016-02-17
Last modified:2016-06-24
Release date:2016-06-29
Identifier:[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
6BK
6BK
Name:2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
Formula:C15 H10 O5
SMILES:Oc1cc(ccc1O)C2=CC(=O)c3c(O2)cccc3O
InChi:InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H
Definition date:2016-03-02
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
6BL
6BL
Name:1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
Formula:C11 H8 N2 O2
SMILES:Cc3c2c1c(cccc1)C(=O)Oc2nn3
InChi:InChI=1S/C11H8N2O2/c1-6-9-7-4-2-3-5-8(7)11(14)15-10(9)13-12-6/h2-5H,1H3,(H,12,13)
Definition date:2016-03-02
Last modified:2016-06-24
Release date:2016-06-29
Identifier:1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
6BT
6BT
Name:[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
Formula:C10 H13 N O
SMILES:C1CNC(CO)c2c1cccc2
InChi:InChI=1S/C10H13NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s1
Definition date:2016-03-03
Last modified:2016-06-24
Release date:2016-06-29
Identifier:[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
6BU
6BU
Name:N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
Formula:C20 H20 N4 O3 S
SMILES:c3(ccc2c(NC(C1CC1)=O)nnc2c3)c5cccc(NS(=O)(=O)C4CC4)c5
InChi:InChI=1S/C20H20N4O3S/c25-20(12-4-5-12)21-19-17-9-6-14(11-18(17)22-23-19)13-2-1-3-15(10-13)24-28(26,27)16-7-8-16/h1-3,6,9-12,16,24H,4-5,7-8H2,(H2,21,22,23,25)
Definition date:2016-03-04
Last modified:2016-06-24
Release date:2016-06-29
Identifier:N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
6DT
6DT
Name:N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine
Formula:C20 H16 N6 O
SMILES:Cn1ccc2ncnc(Oc3ccc(Nc4[nH]c5ccccc5n4)cc3)c12
InChi:InChI=1S/C20H16N6O/c1-26-11-10-17-18(26)19(22-12-21-17)27-14-8-6-13(7-9-14)23-20-24-15-4-2-3-5-16(15)25-20/h2-12H,1H3,(H2,23,24,25)
Definition date:2016-04-11
Last modified:2016-06-24
Release date:2016-06-29
Identifier:~{N}-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1~{H}-benzimidazol-2-amine
6DV
6DV
Name:N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:C20 H21 F2 N9 O
SMILES:C4N(CCN(CCNc3nc(N)n1c(nc(n1)c2ccco2)n3)C4)c5ccc(cc5F)F
InChi:InChI=1S/C20H21F2N9O/c21-13-3-4-15(14(22)12-13)30-9-7-29(8-10-30)6-5-24-19-26-18(23)31-20(27-19)25-17(28-31)16-2-1-11-32-16/h1-4,11-12H,5-10H2,(H3,23,24,25,26,27,28)
Definition date:2016-03-18
Last modified:2016-06-24
Release date:2016-06-29
Identifier:N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6DW
6DW
Name:1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
Formula:C28 H27 N7 O2
SMILES:O=C1C(=CN(CC2CC2)N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc56
InChi:InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
Definition date:2016-04-11
Last modified:2016-06-24
Release date:2016-06-29
Identifier:1-(cyclopropylmethyl)-5-[2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)ethoxy]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
6DX
6DX
Name:2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:C21 H25 N9 O
SMILES:C2N(CCN(c1ccccc1)C2)CCCNc5nc(N)n3c(nc(n3)c4ccco4)n5
InChi:InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)
Definition date:2016-03-18
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6DY
6DY
Name:2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:C21 H24 N8 O
SMILES:C1CN(CCC1c2ccccc2)CCNc5nc(N)n3c(nc(n3)c4ccco4)n5
InChi:InChI=1S/C21H24N8O/c22-19-25-20(26-21-24-18(27-29(19)21)17-7-4-14-30-17)23-10-13-28-11-8-16(9-12-28)15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H3,22,23,24,25,26,27)
Definition date:2016-03-18
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6DZ
6DZ
Name:2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:C15 H21 N9 O
SMILES:n1c(nn3c1nc(NCCN2CCN(C)CC2)nc3N)c4ccco4
InChi:InChI=1S/C15H21N9O/c1-22-6-8-23(9-7-22)5-4-17-14-19-13(16)24-15(20-14)18-12(21-24)11-3-2-10-25-11/h2-3,10H,4-9H2,1H3,(H3,16,17,18,19,20,21)
Definition date:2016-03-18
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6K9
6K9
Name:(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)
Formula:C40 H59 N O11
SMILES:C31C9OC2C1OC5(C2)OC9C4C(O3)CCC(O4)CC(CC8C(CC7C(/C(CC(CCC6C(CC(CC5)O6)=C)O7)C)=C)OC(C8OC)CC(CN)O)=O
InChi:InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1
Definition date:2016-04-21
Last modified:2016-06-24
Release date:2016-06-29
Identifier:(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)

224931

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