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4SL
4SL
Name:N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
Formula:C27 H43 N3 O4
SMILES:c1c(cccc1)C(C)(C)C(C(=O)NC(C(N(C(C(C)C)/C=C(C(=O)O)C)C)=O)C(C)(C)C)NC
InChi:InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16-/t20-,21-,22-/m1/s1
Definition date:2015-05-21
Last modified:2016-07-22
Release date:2016-07-27
Identifier:N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
6PF
6PF
Name:N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide
Formula:C21 H24 N4 O6 S
SMILES:COc1ncc(cc1N[S](C)(=O)=O)c2cc(NC(=O)CN3CCOCC3)c4cocc4c2
InChi:InChI=1S/C21H24N4O6S/c1-29-21-19(24-32(2,27)28)9-15(10-22-21)14-7-16-12-31-13-17(16)18(8-14)23-20(26)11-25-3-5-30-6-4-25/h7-10,12-13,24H,3-6,11H2,1-2H3,(H,23,26)
Definition date:2016-06-01
Last modified:2016-07-22
Release date:2016-07-27
Identifier:~{N}-[6-[6-methoxy-5-(methylsulfonylamino)pyridin-3-yl]-2-benzofuran-4-yl]-2-morpholin-4-yl-ethanamide
6QS
6QS
Name:[(2~{R})-oxolan-2-yl]methyl 4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate
Formula:C30 H32 N2 O4
SMILES:CCn1c2ccccc2c3cc(ccc13)[CH]4C(=C(C)NC5=C4C(=O)CCC5)C(=O)OC[CH]6CCCO6
InChi:InChI=1S/C30H32N2O4/c1-3-32-24-11-5-4-9-21(24)22-16-19(13-14-25(22)32)28-27(30(34)36-17-20-8-7-15-35-20)18(2)31-23-10-6-12-26(33)29(23)28/h4-5,9,11,13-14,16,20,28,31H,3,6-8,10,12,15,17H2,1-2H3/t20-,28+/m1/s1
Definition date:2016-05-25
Last modified:2016-07-22
Release date:2016-07-27
Identifier:[(2~{R})-oxolan-2-yl]methyl (4~{R})-4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate
6T0
6T0
Name:1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
Formula:C14 H16 N4
SMILES:CC(C)Cn1cnc2c(N)nc3ccccc3c12
InChi:InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)
Definition date:2016-06-17
Last modified:2016-07-22
Release date:2016-07-27
Identifier:1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
M8D
M8D
Name:5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine
Formula:C22 H27 N3
SMILES:CCCCCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N
InChi:InChI=1S/C22H27N3/c1-2-3-4-9-19-14-20-18(10-6-11-21(20)25-22(19)24)13-16-7-5-8-17(12-16)15-23/h5-8,10-12,14H,2-4,9,13,15,23H2,1H3,(H2,24,25)
Definition date:2015-07-07
Last modified:2016-07-15
Release date:2016-07-20
Identifier:5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine
50B
50B
Name:13-diphenylalkyl Berberine
Formula:C36 H34 N O4
SMILES:O1COc2c1cc5c(c2)c4c(c3c(c(OC)c(OC)cc3)c[n+]4CC5)CCCC(c6ccccc6)c7ccccc7
InChi:InChI=1S/C36H34NO4/c1-38-32-17-16-28-29(15-9-14-27(24-10-5-3-6-11-24)25-12-7-4-8-13-25)35-30-21-34-33(40-23-41-34)20-26(30)18-19-37(35)22-31(28)36(32)39-2/h3-8,10-13,16-17,20-22,27H,9,14-15,18-19,23H2,1-2H3/q+1
Definition date:2015-07-03
Last modified:2016-07-15
Release date:2016-07-20
Identifier:13-(4,4-diphenylbutyl)-9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
5DN
5DN
Name:2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid
Formula:C16 H9 Br F N O2
SMILES:OC(c1c3c(nc(c1)c2cc(ccc2)Br)c(F)ccc3)=O
InChi:InChI=1S/C16H9BrFNO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)19-14/h1-8H,(H,20,21)
Definition date:2015-09-10
Last modified:2016-07-15
Release date:2016-07-20
Identifier:2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid
5E1
5E1
Name:2-(3-bromophenyl)quinoline-4-carboxylic acid
Formula:C16 H10 Br N O2
SMILES:Brc1cccc(c1)c2cc(c3c(n2)cccc3)C(O)=O
InChi:InChI=1S/C16H10BrNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)
Definition date:2015-09-15
Last modified:2016-07-15
Release date:2016-07-20
Identifier:2-(3-bromophenyl)quinoline-4-carboxylic acid
5E2
5E2
Name:2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid
Formula:C16 H9 Br Cl N O2
SMILES:c2(C(O)=O)cc(c1cc(ccc1)Br)nc3ccc(Cl)cc23
InChi:InChI=1S/C16H9BrClNO2/c17-10-3-1-2-9(6-10)15-8-13(16(20)21)12-7-11(18)4-5-14(12)19-15/h1-8H,(H,20,21)
Definition date:2015-09-15
Last modified:2016-07-15
Release date:2016-07-20
Identifier:2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid
M4D
M4D
Name:5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine
Formula:C18 H27 N3
SMILES:CCCCCc1cc2c(CCCCN)cccc2nc1N
InChi:InChI=1S/C18H27N3/c1-2-3-4-9-15-13-16-14(8-5-6-12-19)10-7-11-17(16)21-18(15)20/h7,10-11,13H,2-6,8-9,12,19H2,1H3,(H2,20,21)
Definition date:2015-07-07
Last modified:2016-07-15
Release date:2016-07-20
Identifier:5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine
FJS
FJS
Name:N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
Formula:C29 H23 N3 O5
SMILES:c1cc(ccc1OC)c2c(onc2c5cc(c3c4c(cnc3)cccc4)c(cc5O)O)NC(C6CC6)=O
InChi:InChI=1S/C29H23N3O5/c1-36-19-10-8-16(9-11-19)26-27(32-37-29(26)31-28(35)17-6-7-17)22-12-21(24(33)13-25(22)34)23-15-30-14-18-4-2-3-5-20(18)23/h2-5,8-15,17,33-34H,6-7H2,1H3,(H,31,35)
Definition date:2015-07-09
Last modified:2016-07-08
Release date:2016-07-13
Identifier:N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
4YT
4YT
Name:1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline
Formula:C14 H15 N3 O
SMILES:CCc1n2c(nn1)cc(c3c2cc(cc3)OC)C
InChi:InChI=1S/C14H15N3O/c1-4-13-15-16-14-7-9(2)11-6-5-10(18-3)8-12(11)17(13)14/h5-8H,4H2,1-3H3
Definition date:2015-06-26
Last modified:2016-07-08
Release date:2016-07-13
Identifier:1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline
5A7
5A7
Name:{(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
Formula:C23 H19 N2 O4 P
SMILES:O=P(O)([C@H]=[C@H]c2ccc1cc(cc(c1n2)c3cccc4ccccc34)NC(C)=O)O
InChi:InChI=1S/C23H19N2O4P/c1-15(26)24-19-13-17-9-10-18(11-12-30(27,28)29)25-23(17)22(14-19)21-8-4-6-16-5-2-3-7-20(16)21/h2-14H,1H3,(H,24,26)(H2,27,28,29)/b12-11+
Definition date:2015-08-29
Last modified:2016-07-08
Release date:2016-07-13
Identifier:{(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
6J2
6J2
Name:COENZYME F420-0
Formula:C19 H22 N3 O12 P
SMILES:C(=O)(O)C(C)OP(O)(=O)OCC(C(C(O)CN2c1cc(O)ccc1C=C3C2=NC(NC3=O)=O)O)O
InChi:InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/t8-,13-,14+,15-/m0/s1
Definition date:2016-04-12
Last modified:2016-07-08
Release date:2016-07-13
Identifier:5-O-[(S)-[(1S)-1-carboxyethoxy](hydroxy)phosphoryl]-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol
6J4
6J4
Name:COENZYME F420-3
Formula:C34 H43 N6 O21 P
SMILES:C(=O)(C(C)OP(O)(=O)OCC(C(C(O)CN2c1cc(O)ccc1C=C3C2=NC(NC3=O)=O)O)O)NC(C(O)=O)CCC(=O)NC(C(=O)O)CCC(NC(CCC(=O)O)C(=O)O)=O
InChi:InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1
Definition date:2016-04-12
Last modified:2016-07-08
Release date:2016-07-13
Identifier:(3S,8S,13S,16S,18S,21R,22S,23S)-18,21,22,23-tetrahydroxy-24-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-16-methyl-5,10,15-trioxo-17,19-dioxa-4,9,14-triaza-18-phosphatetracosane-1,3,8,13-tetracarboxylic acid 18-oxide (non-preferred name)
6S4
6S4
Name:(3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula:C14 H20 N2 O
SMILES:CC(C)(C)NC(=O)[CH]1Cc2ccccc2CN1
InChi:InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
Definition date:2016-06-10
Last modified:2016-07-08
Release date:2016-07-13
Identifier:(3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
V24
V24
Name:N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine
Formula:C34 H41 N5 O12 S
SMILES:c1c(cccc1)c2ccc(cc2)S(=O)(N(C(C(O)=O)C(C)C)Cc4cn(C3C(NC(=O)C)C(OC(C)=O)C(OC(=O)C)C(COC(C)=O)O3)nn4)=O
InChi:InChI=1S/C34H41N5O12S/c1-19(2)30(34(44)45)39(52(46,47)27-14-12-25(13-15-27)24-10-8-7-9-11-24)17-26-16-38(37-36-26)33-29(35-20(3)40)32(50-23(6)43)31(49-22(5)42)28(51-33)18-48-21(4)41/h7-16,19,28-33H,17-18H2,1-6H3,(H,35,40)(H,44,45)/t28-,29-,30-,31-,32-,33-/m1/s1
Definition date:2016-02-27
Last modified:2016-07-01
Release date:2016-07-06
Identifier:N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine
V28
V28
Name:N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine
Formula:C28 H35 N5 O9 S
SMILES:O=S(=O)(c1ccc(cc1)c2ccccc2)N(C(C(=O)O)C(C)C)Cc3cn(nn3)C4OC(CO)C(O)C(C4NC(C)=O)O
InChi:InChI=1S/C28H35N5O9S/c1-16(2)24(28(38)39)33(43(40,41)21-11-9-19(10-12-21)18-7-5-4-6-8-18)14-20-13-32(31-30-20)27-23(29-17(3)35)26(37)25(36)22(15-34)42-27/h4-13,16,22-27,34,36-37H,14-15H2,1-3H3,(H,29,35)(H,38,39)/t22-,23-,24-,25-,26-,27-/m1/s1
Definition date:2016-02-28
Last modified:2016-07-01
Release date:2016-07-06
Identifier:N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine
68E
68E
Name:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide
Formula:C25 H20 N2 O5 S2
SMILES:c3(cc(C)c(C(=O)NS(=O)(c1cccc2cccnc12)=O)cc3c4sc(cc4)C#CCO)OC
InChi:InChI=1S/C25H20N2O5S2/c1-16-14-21(32-2)20(22-11-10-18(33-22)8-5-13-28)15-19(16)25(29)27-34(30,31)23-9-3-6-17-7-4-12-26-24(17)23/h3-4,6-7,9-12,14-15,28H,13H2,1-2H3,(H,27,29)
Definition date:2016-02-17
Last modified:2016-07-01
Release date:2016-07-06
Identifier:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide
4WN
4WN
Name:2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:C15 H20 N4
SMILES:C2Cc1cccc(c1CN2CCc3nccn3C)N
InChi:InChI=1S/C15H20N4/c1-18-10-7-17-15(18)6-9-19-8-5-12-3-2-4-14(16)13(12)11-19/h2-4,7,10H,5-6,8-9,11,16H2,1H3
Definition date:2015-06-12
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4WO
4WO
Name:methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate
Formula:C13 H18 N2 O2
SMILES:C1N(Cc2c(C1)cccc2N)CCC(OC)=O
InChi:InChI=1S/C13H18N2O2/c1-17-13(16)6-8-15-7-5-10-3-2-4-12(14)11(10)9-15/h2-4H,5-9,14H2,1H3
Definition date:2015-06-12
Last modified:2016-06-24
Release date:2016-06-29
Identifier:methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate
4WP
4WP
Name:methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
Formula:C13 H17 N O2
SMILES:C1N(Cc2c(C1)cccc2)CCC(=O)OC
InChi:InChI=1S/C13H17NO2/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14/h2-5H,6-10H2,1H3
Definition date:2015-06-12
Last modified:2016-06-24
Release date:2016-06-29
Identifier:methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
4WT
4WT
Name:4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
Formula:C11 H15 N
SMILES:C2NCc1ccccc1C2(C)C
InChi:InChI=1S/C11H15N/c1-11(2)8-12-7-9-5-3-4-6-10(9)11/h3-6,12H,7-8H2,1-2H3
Definition date:2015-06-15
Last modified:2016-06-24
Release date:2016-06-29
Identifier:4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
4WU
4WU
Name:1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:C9 H12 N2
SMILES:C1CNCc2c1cccc2N
InChi:InChI=1S/C9H12N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3,11H,4-6,10H2
Definition date:2015-06-15
Last modified:2016-06-24
Release date:2016-06-29
Identifier:1,2,3,4-tetrahydroisoquinolin-8-amine
4X1
4X1
Name:3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine
Formula:C12 H18 N2
SMILES:C1N(Cc2c(C1)cccc2)CCCN
InChi:InChI=1S/C12H18N2/c13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14/h1-2,4-5H,3,6-10,13H2
Definition date:2015-06-16
Last modified:2016-06-24
Release date:2016-06-29
Identifier:3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine

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