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5QG
5QG
Name:3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
Formula:C23 H27 N3 O2 S
SMILES:CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4
InChi:InChI=1S/C23H27N3O2S/c1-23(2)14-18-19(15-24)22(29-13-8-17-6-4-3-5-7-17)25-21(20(18)16-28-23)26-9-11-27-12-10-26/h3-7H,8-14,16H2,1-2H3
Definition date:2015-11-10
Last modified:2016-04-01
Release date:2016-04-06
Identifier:3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
5X8
5X8
Name:S-adenosyl-L-cysteine
Formula:C13 H18 N6 O5 S
SMILES:N[CH](CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
InChi:InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1
Definition date:2015-12-17
Last modified:2016-04-01
Release date:2016-04-06
Identifier:(2~{R})-3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-azanyl-propanoic acid
5XB
5XB
Name:(2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid
Formula:C5 H7 N O4 S
SMILES:OC(=O)[CH]1CS[CH](N1)C(O)=O
InChi:InChI=1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3+/m0/s1
Definition date:2015-12-18
Last modified:2016-04-01
Release date:2016-04-06
Identifier:(2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid
5ZZ
5ZZ
Name:(2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic acid
Formula:C8 H13 N O4 S
SMILES:CC1(C)S[C](C)(N[CH]1C(O)=O)C(O)=O
InChi:InChI=1S/C8H13NO4S/c1-7(2)4(5(10)11)9-8(3,14-7)6(12)13/h4,9H,1-3H3,(H,10,11)(H,12,13)/t4-,8-/m1/s1
Definition date:2016-01-06
Last modified:2016-04-01
Release date:2016-04-06
Identifier:(2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic acid
GGJ
GGJ
Name:4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine
Formula:C22 H20 N4 O
SMILES:O(C)c1ccc(cc1)c4c(c3cc(c2cccc(c2)N)ccc3)c(nn4)N
InChi:InChI=1S/C22H20N4O/c1-27-19-10-8-14(9-11-19)21-20(22(24)26-25-21)17-6-2-4-15(12-17)16-5-3-7-18(23)13-16/h2-13H,23H2,1H3,(H3,24,25,26)
Definition date:2016-02-22
Last modified:2016-04-01
Release date:2016-04-06
Identifier:4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine
7FA
7FA
Name:methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate
Formula:C19 H34 F O2 P
SMILES:C(CCCCC=C/CC=C/CC=C/CCCCC)P(F)(OC)=O
InChi:InChI=1S/C19H34FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h7-8,10-11,13-14H,3-6,9,12,15-19H2,1-2H3/b8-7?,11-10-,14-13-/t23-/m1/s1
Definition date:2011-09-14
Last modified:2016-03-28
Identifier:methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate
NUK
NUK
Name:thieno[3,2-b]thiophene-5-carboxylic acid
Formula:C7 H4 O2 S2
SMILES:OC(=O)c1sc2ccsc2c1
InChi:InChI=1S/C7H4O2S2/c8-7(9)6-3-5-4(11-6)1-2-10-5/h1-3H,(H,8,9)
Definition date:2016-03-12
Last modified:2016-03-25
Release date:2016-03-30
Identifier:thieno[3,2-b]thiophene-5-carboxylic acid
YS6
YS6
Name:1-pyridin-4-ylthiourea
Formula:C6 H7 N3 S
SMILES:NC(=S)Nc1ccncc1
InChi:InChI=1S/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10)
Definition date:2016-03-12
Last modified:2016-03-25
Release date:2016-03-30
Identifier:1-pyridin-4-ylthiourea
HCK
HCK
Name:4-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic acid
Formula:C18 H14 N2 O4 S
SMILES:COc1ccc(cc1)C(=O)Nc2sc(cn2)c3ccc(cc3)C(O)=O
InChi:InChI=1S/C18H14N2O4S/c1-24-14-8-6-12(7-9-14)16(21)20-18-19-10-15(25-18)11-2-4-13(5-3-11)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)
Definition date:2015-11-17
Last modified:2016-03-25
Release date:2016-03-30
Identifier:4-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic acid
LNN
LNN
Name:(6-hydroxybiphenyl-3-yl)acetic acid
Formula:C14 H12 O3
SMILES:c1(ccc(CC(O)=O)cc1c2ccccc2)O
InChi:InChI=1S/C14H12O3/c15-13-7-6-10(9-14(16)17)8-12(13)11-4-2-1-3-5-11/h1-8,15H,9H2,(H,16,17)
Definition date:2016-01-21
Last modified:2016-03-25
Release date:2016-03-30
Identifier:(6-hydroxybiphenyl-3-yl)acetic acid
LNW
LNW
Name:2,2'-biphenyl-3,5-diyldiacetic acid
Formula:C16 H14 O4
SMILES:C(C(O)=O)c1cc(CC(=O)O)cc(c1)c2ccccc2
InChi:InChI=1S/C16H14O4/c17-15(18)9-11-6-12(10-16(19)20)8-14(7-11)13-4-2-1-3-5-13/h1-8H,9-10H2,(H,17,18)(H,19,20)
Definition date:2016-01-21
Last modified:2016-03-25
Release date:2016-03-30
Identifier:2,2'-biphenyl-3,5-diyldiacetic acid
LNX
LNX
Name:2,2'-(5-(thiophen-2-yl)-1,3-phenylene)diacetic acid
Formula:C14 H12 O4 S
SMILES:C(C(O)=O)c1cc(cc(c1)c2cccs2)CC(=O)O
InChi:InChI=1S/C14H12O4S/c15-13(16)7-9-4-10(8-14(17)18)6-11(5-9)12-2-1-3-19-12/h1-6H,7-8H2,(H,15,16)(H,17,18)
Definition date:2016-01-21
Last modified:2016-03-25
Release date:2016-03-30
Identifier:2,2'-[5-(thiophen-2-yl)benzene-1,3-diyl]diacetic acid
LNY
LNY
Name:2,2'-(5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-1,3-phenylene)diacetic acid
Formula:C17 H14 O5 S
SMILES:C(C(=O)O)c1cc(cc(c1)c2ccc(s2)C#CCO)CC(O)=O
InChi:InChI=1S/C17H14O5S/c18-5-1-2-14-3-4-15(23-14)13-7-11(9-16(19)20)6-12(8-13)10-17(21)22/h3-4,6-8,18H,5,9-10H2,(H,19,20)(H,21,22)
Definition date:2016-01-21
Last modified:2016-03-25
Release date:2016-03-30
Identifier:2,2'-{5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]benzene-1,3-diyl}diacetic acid
LNZ
LNZ
Name:5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide
Formula:C17 H17 N O5 S2
SMILES:c1c(C(=O)NS(C)(=O)=O)c(C)cc(c1c2ccc(s2)C#CCO)OC
InChi:InChI=1S/C17H17NO5S2/c1-11-9-15(23-2)14(10-13(11)17(20)18-25(3,21)22)16-7-6-12(24-16)5-4-8-19/h6-7,9-10,19H,8H2,1-3H3,(H,18,20)
Definition date:2016-01-21
Last modified:2016-03-25
Release date:2016-03-30
Identifier:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide
80Q
80Q
Name:2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine
Formula:C11 H13 F3 N2 O
SMILES:FC(F)(F)c1ccc(OC2CCNCC2)nc1
InChi:InChI=1S/C11H13F3N2O/c12-11(13,14)8-1-2-10(16-7-8)17-9-3-5-15-6-4-9/h1-2,7,9,15H,3-6H2
Definition date:2016-03-12
Last modified:2016-03-25
Release date:2016-03-30
Identifier:2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine
62C
62C
Name:2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose
Formula:C15 H17 Cl2 N O6
SMILES:C2(C(CO)OC(C(NC(=O)C=Cc1ccc(c(c1)Cl)Cl)C2O)O)O
InChi:InChI=1S/C15H17Cl2NO6/c16-8-3-1-7(5-9(8)17)2-4-11(20)18-12-14(22)13(21)10(6-19)24-15(12)23/h1-5,10,12-15,19,21-23H,6H2,(H,18,20)/b4-2+/t10-,12-,13-,14-,15+/m1/s1
Definition date:2016-01-15
Last modified:2016-03-25
Release date:2016-03-30
Identifier:2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose
62X
62X
Name:5'-{[(3S)-3-amino-3-carboxypropyl][3-(dimethylamino)propyl]amino}-5'-deoxyadenosine
Formula:C19 H32 N8 O5
SMILES:C(N(C)C)CCN(CCC(C(O)=O)N)CC1C(O)C(C(O1)n2cnc3c2ncnc3N)O
InChi:InChI=1S/C19H32N8O5/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1
Definition date:2016-01-18
Last modified:2016-03-25
Release date:2016-03-30
Identifier:5'-{[(3S)-3-amino-3-carboxypropyl][3-(dimethylamino)propyl]amino}-5'-deoxyadenosine
68J
68J
Name:N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide
Formula:C37 H39 F N4 O2
SMILES:CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(cc5)F
InChi:InChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44)
Definition date:2016-02-17
Last modified:2016-03-25
Release date:2016-03-30
Identifier:N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide
68K
68K
Name:N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide
Formula:C38 H40 F N5 O2
SMILES:CC(CCNC(CCc1c(N)nc2c(c1)cc(cc2)c3c(cccc3)CCc4ccc(cn4)NC(c5ccc(cc5)F)=O)=O)(C)C
InChi:InChI=1S/C38H40FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,10,12,15,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46)
Definition date:2016-02-17
Last modified:2016-03-25
Release date:2016-03-30
Identifier:N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide
68L
68L
Name:N-[(5S)-2'-amino-3-(5,6-dihydro-2H-pyran-3-yl)-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-7-yl]-5-chloropyridine-2-carboxamide
Formula:C25 H20 Cl N5 O4
SMILES:C1OCCC=C1c2ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)NC(=O)c6ccc(cn6)Cl
InChi:InChI=1S/C25H20ClN5O4/c26-15-3-5-19(28-10-15)23(32)30-16-4-6-21-17(8-16)25(13-34-24(27)31-25)18-9-20(29-11-22(18)35-21)14-2-1-7-33-12-14/h2-6,8-11H,1,7,12-13H2,(H2,27,31)(H,30,32)/t25-/m0/s1
Definition date:2016-02-17
Last modified:2016-03-25
Release date:2016-03-30
Identifier:N-[(5S)-2'-amino-3-(5,6-dihydro-2H-pyran-3-yl)-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-7-yl]-5-chloropyridine-2-carboxamide
68M
68M
Name:(2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
Formula:C25 H32 N4 O
SMILES:CC(C)(C)CCNC(=O)C(C)Cc1cc2cc(ccc2nc1N)c3c(cccn3)C
InChi:InChI=1S/C25H32N4O/c1-16-7-6-11-27-22(16)18-8-9-21-19(14-18)15-20(23(26)29-21)13-17(2)24(30)28-12-10-25(3,4)5/h6-9,11,14-15,17H,10,12-13H2,1-5H3,(H2,26,29)(H,28,30)/t17-/m1/s1
Definition date:2016-02-17
Last modified:2016-03-25
Release date:2016-03-30
Identifier:(2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
6B2
6B2
Name:N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide
Formula:C26 H30 Cl N3 O4 S
SMILES:CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccc(Cl)cc4)NS(=O)(=O)CC(C)C
InChi:InChI=1S/C26H30ClN3O4S/c1-16(2)15-35(33,34)28-22-11-12-24(31)30(26(22)18-5-7-19(27)8-6-18)20-9-10-21-17(3)13-25(32)29(4)23(21)14-20/h5-10,13-14,16,22,26,28H,11-12,15H2,1-4H3/t22-,26+/m0/s1
Definition date:2016-02-29
Last modified:2016-03-25
Release date:2016-03-30
Identifier:N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide
6BS
6BS
Name:3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide
Formula:C25 H31 N3 O
SMILES:CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3c(cccc3)C
InChi:InChI=1S/C25H31N3O/c1-17-7-5-6-8-21(17)18-9-11-22-20(15-18)16-19(24(26)28-22)10-12-23(29)27-14-13-25(2,3)4/h5-9,11,15-16H,10,12-14H2,1-4H3,(H2,26,28)(H,27,29)
Definition date:2016-03-03
Last modified:2016-03-25
Release date:2016-03-30
Identifier:3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide
6E6
6E6
Name:1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
Formula:C26 H27 F3 N6 O2 S
SMILES:c45c(c(NC1CCN(CC1)Cc2cc3c(cc2)n(c(c3)C#N)CC(O)CO)ncn4)cc(CC(F)(F)F)s5
InChi:InChI=1S/C26H27F3N6O2S/c27-26(28,29)10-21-9-22-24(31-15-32-25(22)38-21)33-18-3-5-34(6-4-18)12-16-1-2-23-17(7-16)8-19(11-30)35(23)13-20(37)14-36/h1-2,7-9,15,18,20,36-37H,3-6,10,12-14H2,(H,31,32,33)/t20-/m1/s1
Definition date:2016-03-21
Last modified:2016-03-25
Release date:2016-03-30
Identifier:1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
58Q
58Q
Name:6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
Formula:C29 H29 F3 N8 O S
SMILES:c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5n(c(cc5c4C)C#N)Cc6cnnc6)OC
InChi:InChI=1S/C29H29F3N8OS/c1-17-22-7-20(11-33)40(14-18-12-36-37-13-18)25(22)9-26(41-2)24(17)15-39-5-3-19(4-6-39)38-27-23-8-21(10-29(30,31)32)42-28(23)35-16-34-27/h7-9,12-13,16,19H,3-6,10,14-15H2,1-2H3,(H,36,37)(H,34,35,38)
Definition date:2015-08-21
Last modified:2016-03-25
Release date:2016-03-30
Identifier:6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile

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