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R24
R24
表記:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea
組成式:C30 H29 N7 O3
SMILES:[O-][N+](=O)c5cc1c(nccc1Nc2cccc(c2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)cc5
InChi:InChI=1S/C30H29N7O3/c1-19-8-10-22(11-9-19)36-28(18-27(35-36)30(2,3)4)34-29(38)33-21-7-5-6-20(16-21)32-26-14-15-31-25-13-12-23(37(39)40)17-24(25)26/h5-18H,1-4H3,(H,31,32)(H2,33,34,38)
定義日:2009-06-17
最終更新日:2011-06-04
識別子（ID）:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea
ZX0
ZX0
表記:(3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline
組成式:C12 H22 N4 O6 S
SMILES:O=S(=O)(O)NC2C(C(=O)O)N(C(=O)NC1CCCNCC1)CC2
InChi:InChI=1S/C12H22N4O6S/c17-11(18)10-9(15-23(20,21)22)4-7-16(10)12(19)14-8-2-1-5-13-6-3-8/h8-10,13,15H,1-7H2,(H,14,19)(H,17,18)(H,20,21,22)/t8-,9+,10-/m0/s1
定義日:2009-12-03
最終更新日:2011-06-04
識別子（ID）:(3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline
XTY
XTY
表記:(1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-PENTITOL
組成式:C14 H17 N2 O8 P
SMILES:O=P(OCC3OC(c2cc(cc1C(=O)NC(=O)Nc12)C)CC3O)(O)O
InChi:InChI=1S/C14H17N2O8P/c1-6-2-7(12-8(3-6)13(18)16-14(19)15-12)10-4-9(17)11(24-10)5-23-25(20,21)22/h2-3,9-11,17H,4-5H2,1H3,(H2,20,21,22)(H2,15,16,18,19)/t9-,10+,11+/m0/s1
定義日:2006-09-26
最終更新日:2011-06-04
識別子（ID）:(1R)-1,4-anhydro-2-deoxy-1-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-8-yl)-5-O-phosphono-D-erythro-pentitol
QNC
QNC
表記:quinoline-2-carboxylic acid
組成式:C10 H7 N O2
SMILES:O=C(O)c1nc2ccccc2cc1
InChi:InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:quinoline-2-carboxylic acid
ZX1
ZX1
表記:(3R)-1-[(4R)-AZEPAN-4-YLCARBAMOYL]-3-(SULFOAMINO)-L-PROLINE
組成式:C12 H22 N4 O6 S
SMILES:O=S(=O)(O)NC2C(C(=O)O)N(C(=O)NC1CCCNCC1)CC2
InChi:InChI=1S/C12H22N4O6S/c17-11(18)10-9(15-23(20,21)22)4-7-16(10)12(19)14-8-2-1-5-13-6-3-8/h8-10,13,15H,1-7H2,(H,14,19)(H,17,18)(H,20,21,22)/t8-,9-,10+/m1/s1
定義日:2009-12-03
最終更新日:2011-06-04
識別子（ID）:(3R)-1-[(4R)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline
XU3
XU3
表記:(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
組成式:C23 H23 Cl2 N3 O4 S2
SMILES:Clc1sc(cc1)C5(C(=O)N4C(C(=O)NC2(C=[N@H])CC2)CC(S(=O)(=O)c3ccccc3Cl)C4)CC5
InChi:InChI=1S/C23H23Cl2N3O4S2/c24-15-3-1-2-4-17(15)34(31,32)14-11-16(20(29)27-22(13-26)7-8-22)28(12-14)21(30)23(9-10-23)18-5-6-19(25)33-18/h1-6,13-14,16,26H,7-12H2,(H,27,29)/b26-13+/t14-,16+/m1/s1
定義日:2010-10-15
最終更新日:2011-06-04
識別子（ID）:(4R)-4-[(2-chlorophenyl)sulfonyl]-1-{[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide
XU5
XU5
表記:(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
組成式:C26 H28 Cl N3 O4 S
SMILES:O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C)CC4)C5
InChi:InChI=1S/C26H28ClN3O4S/c1-17-6-8-18(9-7-17)26(12-13-26)24(32)30-15-19(35(33,34)22-5-3-2-4-20(22)27)14-21(30)23(31)29-25(16-28)10-11-25/h2-9,16,19,21,28H,10-15H2,1H3,(H,29,31)/b28-16+/t19-,21+/m1/s1
定義日:2010-10-15
最終更新日:2011-06-04
識別子（ID）:(4R)-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-L-prolinamide
QNO
QNO
表記:2-NONYL-4-HYDROXYQUINOLINE N-OXIDE
組成式:C18 H25 N O2
SMILES:[O-][n+]2c1ccccc1c(O)cc2CCCCCCCCC
InChi:InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h9-10,12-14,20H,2-8,11H2,1H3
定義日:2003-02-19
最終更新日:2011-06-04
識別子（ID）:2-nonylquinolin-4-ol 1-oxide
PEB
PEB
表記:PHYCOERYTHROBILIN
組成式:C33 H40 N4 O6
SMILES:CC[CH]1[CH](C)C(=O)NC1=CC2=NC(=Cc3[nH]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
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/h8,14-15,19-20,26,34H,2,7,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,29-15-/t19-,20-,26-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
MXX
MXX
表記:5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
組成式:C13 H15 N O3
SMILES:O=C2C=C(c1c(OC)ccc(OC)c1N2C)C
InChi:InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3
定義日:2009-02-18
最終更新日:2011-06-04
識別子（ID）:5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
PT2
PT2
表記:[ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthroline-kappa~2~N~1~,N~10~)platinum(2+)
組成式:C14 H14 N4 Pt
SMILES:c2cc[n+]4c3c1[n+](cccc1ccc23)[Pt]45NCCN5
InChi:InChI=1S/C12H8N2.C2H6N2.Pt/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:[ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthroline-kappa~2~N~1~,N~10~)platinum(2+)
T29
T29
表記:TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
組成式:C22 H34 B N5 O5 S
SMILES:O=C(NC(B(O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)Cc1ccccc1)CCC2
InChi:InChI=1S/C22H34BN5O5S/c1-2-19(29)26-16(14-15-8-4-3-5-9-15)21(31)28-12-6-10-17(28)20(30)27-18(23(32)33)11-7-13-34-22(24)25/h3-5,8-9,16-18,32-33H,2,6-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t16-,17+,18+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-propanoyl-D-phenylalanyl-N-[(1R)-4-(carbamimidoylsulfanyl)-1-(dihydroxyboranyl)butyl]-L-prolinamide
WXV
WXV
表記:N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
組成式:C18 H23 N7 O3 S
SMILES:O=S(=O)(N4CCC(Nc3nc2c1n(nc(C(=O)NC)c1ccc2cn3)C)CC4)C
InChi:InChI=1S/C18H23N7O3S/c1-19-17(26)15-13-5-4-11-10-20-18(22-14(11)16(13)24(2)23-15)21-12-6-8-25(9-7-12)29(3,27)28/h4-5,10,12H,6-9H2,1-3H3,(H,19,26)(H,20,21,22)
定義日:2009-11-10
最終更新日:2011-06-04
識別子（ID）:N,1-dimethyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amino}-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
PTI
PTI
表記:2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
組成式:C28 H32 N2 O2
SMILES:O(c1ccc(cc1)C4c2ccc(O)cc2CCN4c3ccccc3)CCN5CCCCC5
InChi:InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1
定義日:2003-04-11
最終更新日:2011-06-04
識別子（ID）:(1R)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
MYP
MYP
表記:4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE
組成式: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
定義日:2002-10-07
最終更新日:2011-06-04
識別子（ID）:Nalpha-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl}-L-phenylalaninamide
MZ7
MZ7
表記:N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE
組成式:C29 H40 N4 O5 S2
SMILES:O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCCCC)S(=O)(=O)c2ccc3ncsc3c2)C(C)C)C
InChi:InChI=1S/C29H40N4O5S2/c1-5-6-10-15-33(40(37,38)23-13-14-24-27(17-23)39-19-30-24)18-26(35)25(16-22-11-8-7-9-12-22)32-29(36)28(20(2)3)31-21(4)34/h7-9,11-14,17,19-20,25-26,28,35H,5-6,10,15-16,18H2,1-4H3,(H,31,34)(H,32,36)/t25-,26+,28-/m0/s1
定義日:2007-07-12
最終更新日:2011-06-04
識別子（ID）:N~2~-acetyl-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(pentyl)amino]-1-benzyl-2-hydroxypropyl}-L-valinamide
MZA
MZA
表記:6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE
組成式:C23 H21 Cl F N3 O3 S
SMILES:Fc1c2CCNCc2ccc1N3CC[CH](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O
InChi:InChI=1S/C23H21ClFN3O3S/c24-17-4-1-15-12-18(5-2-14(15)11-17)32(30,31)27-20-8-10-28(23(20)29)21-6-3-16-13-26-9-7-19(16)22(21)25/h1-6,11-12,20,26-27H,7-10,13H2/t20-/m0/s1
定義日:2011-02-02
最終更新日:2011-06-04
識別子（ID）:6-chloro-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide
R49
R49
表記:1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
組成式:C30 H31 N7 O
SMILES:O=C(Nc3ccc(Nc1c2cc(N)ccc2ncc1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C
InChi:InChI=1S/C30H31N7O/c1-19-6-5-7-23(16-19)37-28(18-27(36-37)30(2,3)4)35-29(38)34-22-11-9-21(10-12-22)33-26-14-15-32-25-13-8-20(31)17-24(25)26/h5-18H,31H2,1-4H3,(H,32,33)(H2,34,35,38)
定義日:2009-06-16
最終更新日:2011-06-04
識別子（ID）:1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
R4A
R4A
表記:BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{3-[4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM
組成式:C44 H61 N7 O Ru
SMILES:O(c1cccc(N(C)C)c1)CCCCC2=CCN8C3=C4C(C=CC23)=CC=CN4[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10
InChi:InChI=1S/C24H27N3O.C10H18N2.C10H16N2.Ru/c1-27(2)20-9-5-10-21(17-20)28-16-4-3-7-18-13-15-26-24-22(18)12-11-19-8-6-14-25-23(19)24
定義日:2005-05-26
最終更新日:2011-06-04
識別子（ID）:[(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][N,N-dimethyl-3-{4-[(4aR)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~]butoxy}anilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium
RID
RID
表記:(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
組成式:C30 H37 F N2 O7 S
SMILES:O=S(=O)(N1CCOCC1)c4c(c2ccccc2)c(c3ccc(F)cc3)n(c4C(C)C)CCC(O)CC(O)CC(=O)O
InChi:InChI=1S/C30H37FN2O7S/c1-20(2)28-30(41(38,39)32-14-16-40-17-15-32)27(21-6-4-3-5-7-21)29(22-8-10-23(31)11-9-22)33(28)13-12-24(34)18-25(35)19-26(36)37/h3-11,20,24-25,34-35H,12-19H2,1-2H3,(H,36,37)/t24-,25-/m1/s1
定義日:2007-11-27
最終更新日:2011-06-04
識別子（ID）:(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
RIF
RIF
表記:RIFAMYCIN CGP 4832
組成式:C49 H65 N3 O15
SMILES:O=C(OCC(=O)OC5C(C)C(OC)C=COC2(OC=1C(=C(O)C3C(O)=C(C(=C(O)C3C=1C2=O)N4CCOCC4)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C5C)C)C)C)CC6=CN(C=CC6)C
InChi:InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,32-,35?,36+,40-,41+,45+,49-/m0/s1
定義日:2000-08-21
最終更新日:2011-06-04
識別子（ID）:2-oxo-2-{[(2S,5aR,9aR,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-morpholin-4-yl-1,11-dioxo-1,2,5a,9a-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl]oxy}ethyl (1-methyl-1,4-dihydropyridin-3-yl)acetate
QQ3
QQ3
表記:(3R)-3-(4-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-PYRROLO[3,4-C]QUINOLIN-2-YL)HEXANOIC ACID
組成式:C18 H18 N2 O4
SMILES:O=C(O)CC(N3C(=O)c2c(nc1ccccc1c2C3=O)C)CCC
InChi:InChI=1S/C18H18N2O4/c1-3-6-11(9-14(21)22)20-17(23)15-10(2)19-13-8-5-4-7-12(13)16(15)18(20)24/h4-5,7-8,11H,3,6,9H2,1-2H3,(H,21,22)/t11-/m1/s1
定義日:2009-09-01
最終更新日:2011-06-04
識別子（ID）:(3R)-3-(4-methyl-1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]quinolin-2-yl)hexanoic acid
SCI
SCI
表記:L-THIOCITRULLINE
組成式:C6 H13 N3 O2 S
SMILES:O=C(O)C(N)CCC/N=C(S)N
InChi:InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(Z)-N~5~-[amino(sulfanyl)methylidene]-L-ornithine
OQB
OQB
表記:4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID
組成式:C26 H22 N6 O5
SMILES:O=C(O)CC(C=O)NC(=O)c1cnc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
InChi:InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1
定義日:2004-01-09
最終更新日:2011-06-04
識別子（ID）:(3S)-4-oxo-3-[({6-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]pyridin-3-yl}carbonyl)amino]butanoic acid
812
812
表記:N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
組成式:C18 H22 N2 O
SMILES:O(c2ccc(NCc1ccccc1)cc2)CC3NCCC3
InChi:InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1
定義日:2009-01-20
最終更新日:2011-06-04
識別子（ID）:N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

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