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0BP
0BP
Name:2,2'-bipyridine
Formula:C10 H8 N2
SMILES:n2c(c1ccccn1)cccc2
InChi:InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H
Definition date:2017-04-25
Last modified:2017-04-28
Release date:2017-05-03
Identifier:2,2'-bipyridine
8EV
8EV
Name:3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
Formula:C19 H18 N4 O
SMILES:c31nc(ccc1ccc(COc2cc(cc(CNC)c2)C#N)c3)N
InChi:InChI=1S/C19H18N4O/c1-22-11-15-6-14(10-20)7-17(8-15)24-12-13-2-3-16-4-5-19(21)23-18(16)9-13/h2-9,22H,11-12H2,1H3,(H2,21,23)
Definition date:2017-02-02
Last modified:2017-04-28
Release date:2017-05-03
Identifier:3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
8EY
8EY
Name:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
Formula:C20 H20 N4 O
SMILES:c1(cc(CNC)cc(c1)OCc2cc3nc(cc(C)c3cc2)N)C#N
InChi:InChI=1S/C20H20N4O/c1-13-5-20(22)24-19-9-14(3-4-18(13)19)12-25-17-7-15(10-21)6-16(8-17)11-23-2/h3-9,23H,11-12H2,1-2H3,(H2,22,24)
Definition date:2017-02-02
Last modified:2017-04-28
Release date:2017-05-03
Identifier:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
8F1
8F1
Name:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile
Formula:C21 H22 N4 O
SMILES:N#Cc1cc(CCNC)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
InChi:InChI=1S/C21H22N4O/c1-14-7-21(23)25-20-11-16(3-4-19(14)20)13-26-18-9-15(5-6-24-2)8-17(10-18)12-22/h3-4,7-11,24H,5-6,13H2,1-2H3,(H2,23,25)
Definition date:2017-02-02
Last modified:2017-04-28
Release date:2017-05-03
Identifier:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile
8F7
8F7
Name:3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile
Formula:C21 H22 N4
SMILES:N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)n3)C
InChi:InChI=1S/C21H22N4/c1-14-7-21(23)25-20-11-15(5-6-19(14)20)3-4-16-8-17(12-22)10-18(9-16)13-24-2/h5-11,24H,3-4,13H2,1-2H3,(H2,23,25)
Definition date:2017-02-02
Last modified:2017-04-28
Release date:2017-05-03
Identifier:3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile
8FD
8FD
Name:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile
Formula:C22 H24 N4 O
SMILES:N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
InChi:InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m0/s1
Definition date:2017-02-02
Last modified:2017-04-28
Release date:2017-05-03
Identifier:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile
8FM
8FM
Name:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C30 H40 N2 O8 S
SMILES:c5c(S(=O)(N(CC(C)C)CC(O)C(NC(OC2C1COC3C(C1)C2CO3)=O)Cc4ccccc4)=O)ccc(c5)OC
InChi:InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)23-11-9-22(37-3)10-12-23)16-27(33)26(13-20-7-5-4-6-8-20)31-30(34)40-28-21-14-24-25(28)18-39-29(24)38-17-21/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25-,26+,27-,28+,29+/m1/s1
Definition date:2017-02-02
Last modified:2017-04-28
Release date:2017-05-03
Identifier:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
8J1
8J1
Name:4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
Formula:C19 H21 N3 O
SMILES:Nc2nc1cc(ccc1c(c2)C)COc3cc(ccc3)CNC
InChi:InChI=1S/C19H21N3O/c1-13-8-19(20)22-18-10-15(6-7-17(13)18)12-23-16-5-3-4-14(9-16)11-21-2/h3-10,21H,11-12H2,1-2H3,(H2,20,22)
Definition date:2017-02-09
Last modified:2017-04-28
Release date:2017-05-03
Identifier:4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
8J4
8J4
Name:7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
Formula:C20 H23 N3 O
SMILES:c31nc(N)ccc1ccc(COc2cc(CNC)cc(c2)CC)c3
InChi:InChI=1S/C20H23N3O/c1-3-14-8-16(12-22-2)10-18(9-14)24-13-15-4-5-17-6-7-20(21)23-19(17)11-15/h4-11,22H,3,12-13H2,1-2H3,(H2,21,23)
Definition date:2017-02-09
Last modified:2017-04-28
Release date:2017-05-03
Identifier:7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
8J7
8J7
Name:4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine
Formula:C20 H23 N3
SMILES:c31nc(N)cc(C)c1ccc(CCc2cc(ccc2)CNC)c3
InChi:InChI=1S/C20H23N3/c1-14-10-20(21)23-19-12-16(8-9-18(14)19)7-6-15-4-3-5-17(11-15)13-22-2/h3-5,8-12,22H,6-7,13H2,1-2H3,(H2,21,23)
Definition date:2017-02-09
Last modified:2017-04-28
Release date:2017-05-03
Identifier:4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine
8LW
8LW
Name:2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
Formula:C22 H17 N3 O3
SMILES:CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5cccc(C3=O)c45)c(C)cc12
InChi:InChI=1S/C22H17N3O3/c1-12-10-17-18(24(3)22(28)23(17)2)11-16(12)25-20(26)14-8-4-6-13-7-5-9-15(19(13)14)21(25)27/h4-11H,1-3H3
Definition date:2017-02-10
Last modified:2017-04-28
Release date:2017-05-03
Identifier:2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
E62
E62
Name:(3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
Formula:C20 H27 N O6
SMILES:CC1C(OC(c2c(C=CCC(C(C(CC1)=O)O)O)cc(NC)cc2O)=O)C
InChi:InChI=1S/C20H27NO6/c1-11-7-8-16(23)19(25)15(22)6-4-5-13-9-14(21-3)10-17(24)18(13)20(26)27-12(11)2/h4-5,9-12,15,19,21-22,24-25H,6-8H2,1-3H3/b5-4+/t11-,12+,15+,19+/m1/s1
Definition date:2016-02-08
Last modified:2017-04-28
Release date:2017-05-03
Identifier:(3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
VT2
VT2
Name:(R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile
Formula:C31 H22 F4 N6 O2
SMILES:O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(C=Cc4ccc(OCc5ccc(cc5)C#N)cc4)cn3
InChi:InChI=1S/C31H22F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h1-15,17,20,42H,18-19H2/t30-/m0/s1
Definition date:2015-12-17
Last modified:2017-04-21
Release date:2017-04-26
Identifier:4-[[4-[2-[6-[(2R)-2-[2,4-bis(fluoranyl)phenyl]-1,1-bis(fluoranyl)-2-oxidanyl-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl]ethenyl]phenoxy]methyl]benzenecarbonitrile
O54
O54
Name:1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
Formula:C19 H20 N4 O
SMILES:CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3
InChi:InChI=1S/C19H20N4O/c1-4-20-19(24)23-18-10-16-15(14-7-8-21-13(3)9-14)6-5-12(2)17(16)11-22-18/h5-11H,4H2,1-3H3,(H2,20,22,23,24)
Definition date:2016-12-12
Last modified:2017-04-21
Release date:2017-04-26
Identifier:1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
RA0
RA0
Name:3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid
Formula:C20 H20 N2 O2
SMILES:OC(CCc1cc(ccc1)N(CC)c3nc2ccccc2cc3)=O
InChi:InChI=1S/C20H20N2O2/c1-2-22(17-8-5-6-15(14-17)10-13-20(23)24)19-12-11-16-7-3-4-9-18(16)21-19/h3-9,11-12,14H,2,10,13H2,1H3,(H,23,24)
Definition date:2016-04-27
Last modified:2017-04-21
Release date:2017-04-26
Identifier:3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid
77T
77T
Name:2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
Formula:C14 H17 F N2 O
SMILES:C1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O
InChi:InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1
Definition date:2016-09-08
Last modified:2017-04-21
Release date:2017-04-26
Identifier:2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
77U
77U
Name:2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
Formula:C13 H15 Cl N2 O
SMILES:C1(O)C(C)N(CC1)c2c(c(c(cc2)C#N)Cl)C
InChi:InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
Definition date:2016-09-08
Last modified:2017-04-21
Release date:2017-04-26
Identifier:2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
7BE
7BE
Name:(2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid
Formula:C26 H30 O4
SMILES:CC1(C)CCC(C)(C)c2cc3O[C]4(CCc5cc(ccc5O4)C(O)=O)CCc3cc12
InChi:InChI=1S/C26H30O4/c1-24(2)11-12-25(3,4)20-15-22-17(14-19(20)24)8-10-26(30-22)9-7-16-13-18(23(27)28)5-6-21(16)29-26/h5-6,13-15H,7-12H2,1-4H3,(H,27,28)/t26-/m0/s1
Definition date:2016-09-28
Last modified:2017-04-21
Release date:2017-04-26
Identifier:(2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid
7CZ
7CZ
Name:2-hydroxycyclohepta-2,4,6-triene-1-thione
Formula:C7 H6 O S
SMILES:S=C1C=CC=CC=C1O
InChi:InChI=1S/C7H6OS/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
Definition date:2016-10-06
Last modified:2017-04-21
Release date:2017-04-26
Identifier:2-hydroxycyclohepta-2,4,6-triene-1-thione
7GQ
7GQ
Name:N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide
Formula:C22 H20 Cl2 N8 O2
SMILES:Clc2c1c(N)noc1c(nc2)N3CC4C(C3CC4)NC(c5ccc(cc5Cl)n6nc(nc6)C)=O
InChi:InChI=1S/C22H20Cl2N8O2/c1-10-27-9-32(29-10)12-3-4-13(14(23)6-12)22(33)28-18-11-2-5-16(18)31(8-11)21-19-17(15(24)7-26-21)20(25)30-34-19/h3-4,6-7,9,11,16,18H,2,5,8H2,1H3,(H2,25,30)(H,28,33)/t11-,16-,18+/m0/s1
Definition date:2016-10-21
Last modified:2017-04-21
Release date:2017-04-26
Identifier:N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide
7K9
7K9
Name:N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
Formula:C38 H42 N4 O12
SMILES:C(N(C(c1cccc(c1O)O)=O)CCCCN(C(c2cccc(c2O)O)=O)CCCNC(c3cccc(c3O)O)=O)CCNC(c4cccc(O)c4O)=O
InChi:InChI=1S/C38H42N4O12/c43-27-13-3-9-23(31(27)47)35(51)39-17-7-21-41(37(53)25-11-5-15-29(45)33(25)49)19-1-2-20-42(38(54)26-12-6-16-30(46)34(26)50)22-8-18-40-36(52)24-10-4-14-28(44)32(24)48/h3-6,9-16,43-50H,1-2,7-8,17-22H2,(H,39,51)(H,40,52)
Definition date:2016-11-04
Last modified:2017-04-21
Release date:2017-04-26
Identifier:N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
69Y
69Y
Name:4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one
Formula:C17 H19 F3 N2 O2
SMILES:C2(=NOC1(CCN(C(=O)CCC(F)(F)F)CC1)C2)c3ccccc3
InChi:InChI=1S/C17H19F3N2O2/c18-17(19,20)7-6-15(23)22-10-8-16(9-11-22)12-14(21-24-16)13-4-2-1-3-5-13/h1-5H,6-12H2
Definition date:2016-02-23
Last modified:2017-04-21
Release date:2017-04-26
Identifier:4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one
9CG
9CG
Name:1H,3H-naphtho[1,8-cd]pyran-1-one
Formula:C12 H8 O2
SMILES:c1ccc3C(=O)OCc2c3c1ccc2
InChi:InChI=1S/C12H8O2/c13-12-10-6-2-4-8-3-1-5-9(7-14-12)11(8)10/h1-6H,7H2
Definition date:2017-04-19
Last modified:2017-04-21
Release date:2017-04-26
Identifier:1H,3H-naphtho[1,8-cd]pyran-1-one
9JG
9JG
Name:prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate
Formula:C22 H21 N5 O3
SMILES:CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3
InChi:InChI=1S/C22H21N5O3/c1-3-11-30-22(29)26-13-16-5-6-17(15-7-9-23-10-8-15)18-12-20(25-14-19(16)18)27-21(28)24-4-2/h1,5-10,12,14H,4,11,13H2,2H3,(H,26,29)(H2,24,25,27,28)
Definition date:2016-12-12
Last modified:2017-04-21
Release date:2017-04-26
Identifier:prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate
8XW
8XW
Name:[(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid
Formula:C14 H21 O4 P S
SMILES:CC(=O)SC[CH](CCCCc1ccccc1)[P](O)(O)=O
InChi:InChI=1S/C14H21O4PS/c1-12(15)20-11-14(19(16,17)18)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H2,16,17,18)/t14-/m1/s1
Definition date:2017-03-22
Last modified:2017-04-21
Release date:2017-04-26
Identifier:[(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid

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