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47V
47V
Name:2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide
Formula:C12 H12 N2 O2
SMILES:O=C(c1cc(oc1C)C)Nc2ccncc2
InChi:InChI=1S/C12H12N2O2/c1-8-7-11(9(2)16-8)12(15)14-10-3-5-13-6-4-10/h3-7H,1-2H3,(H,13,14,15)
Definition date:2015-02-11
Last modified:2016-02-26
Release date:2016-03-02
Identifier:2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide
47Y
47Y
Name:3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine
Formula:C13 H20 N4 O
SMILES:N1=CN(C(=[N@H])c2c(c(oc12)C)C)CCCN(C)C
InChi:InChI=1S/C13H20N4O/c1-9-10(2)18-13-11(9)12(14)17(8-15-13)7-5-6-16(3)4/h8,14H,5-7H2,1-4H3/b14-12+
Definition date:2015-02-11
Last modified:2016-02-26
Release date:2016-03-02
Identifier:3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine
483
483
Name:2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide
Formula:C12 H19 N3 O
SMILES:O=C(NC1CCC(C)CC1)Cn2ccnc2
InChi:InChI=1S/C12H19N3O/c1-10-2-4-11(5-3-10)14-12(16)8-15-7-6-13-9-15/h6-7,9-11H,2-5,8H2,1H3,(H,14,16)/t10-,11-
Definition date:2015-02-11
Last modified:2016-02-26
Release date:2016-03-02
Identifier:2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide
487
487
Name:6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine
Formula:C13 H24 N6
SMILES:n1c(nc(nc1C(N2CCCCCC2)C)N(C)C)N
InChi:InChI=1S/C13H24N6/c1-10(19-8-6-4-5-7-9-19)11-15-12(14)17-13(16-11)18(2)3/h10H,4-9H2,1-3H3,(H2,14,15,16,17)/t10-/m0/s1
Definition date:2015-02-11
Last modified:2016-02-26
Release date:2016-03-02
Identifier:6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine
489
489
Name:(1S)-2-amino-1-(4-fluorophenyl)ethanol
Formula:C8 H10 F N O
SMILES:Fc1ccc(cc1)C(O)CN
InChi:InChI=1S/C8H10FNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m1/s1
Definition date:2015-02-12
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(1S)-2-amino-1-(4-fluorophenyl)ethanol
4A9
4A9
Name:2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide
Formula:C29 H29 F3 N8 O3 S
SMILES:FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(c2)NC(=O)c3sc(nc3)Nc5nc(nc(N4CCN(CCO)CC4)c5)C
InChi:InChI=1S/C29H29F3N8O3S/c1-18-34-24(16-25(35-18)40-10-8-39(9-11-40)12-13-41)38-28-33-17-23(44-28)27(43)37-22-7-3-6-21(15-22)36-26(42)19-4-2-5-20(14-19)29(30,31)32/h2-7,14-17,41H,8-13H2,1H3,(H,36,42)(H,37,43)(H,33,34,35,38)
Definition date:2015-02-19
Last modified:2016-02-26
Release date:2016-03-02
Identifier:2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide
4AO
4AO
Name:2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine
Formula:C12 H15 N5 O
SMILES:n2c1c(cccc1C)c(OCC)nc2N=C(/N)N
InChi:InChI=1S/C12H15N5O/c1-3-18-10-8-6-4-5-7(2)9(8)15-12(16-10)17-11(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)
Definition date:2015-02-20
Last modified:2016-02-26
Release date:2016-03-02
Identifier:2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine
4AQ
4AQ
Name:2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine
Formula:C16 H19 N3
SMILES:N(CCc2c1ccccc1nc2)Cc3cccn3C
InChi:InChI=1S/C16H19N3/c1-19-10-4-5-14(19)12-17-9-8-13-11-18-16-7-3-2-6-15(13)16/h2-7,10-11,17-18H,8-9,12H2,1H3
Definition date:2015-02-20
Last modified:2016-02-26
Release date:2016-03-02
Identifier:2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine
4AS
4AS
Name:N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine
Formula:C6 H11 N3
SMILES:n1ccn(c1CNC)C
InChi:InChI=1S/C6H11N3/c1-7-5-6-8-3-4-9(6)2/h3-4,7H,5H2,1-2H3
Definition date:2015-02-21
Last modified:2016-02-26
Release date:2016-03-02
Identifier:N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine
4AV
4AV
Name:1-(2-chloro-5-nitrophenyl)-N-methylmethanamine
Formula:C8 H9 Cl N2 O2
SMILES:Clc1ccc(cc1CNC)[N+]([O-])=O
InChi:InChI=1S/C8H9ClN2O2/c1-10-5-6-4-7(11(12)13)2-3-8(6)9/h2-4,10H,5H2,1H3
Definition date:2015-02-21
Last modified:2016-02-26
Release date:2016-03-02
Identifier:1-(2-chloro-5-nitrophenyl)-N-methylmethanamine
4B7
4B7
Name:2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
Formula:C27 H29 N7 O3 S
SMILES:O=C(c1sc(nc1)Nc3nc(nc(N2CCN(CCO)CC2)c3)C)Nc5ccc(Oc4ccccc4)cc5
InChi:InChI=1S/C27H29N7O3S/c1-19-29-24(17-25(30-19)34-13-11-33(12-14-34)15-16-35)32-27-28-18-23(38-27)26(36)31-20-7-9-22(10-8-20)37-21-5-3-2-4-6-21/h2-10,17-18,35H,11-16H2,1H3,(H,31,36)(H,28,29,30,32)
Definition date:2015-02-24
Last modified:2016-02-26
Release date:2016-03-02
Identifier:2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
N7H
N7H
Name:DELTA-MESO NITROHEME
Formula:C34 H29 Fe N5 O6
SMILES:[O-]C(=O)CCC1=C(C=7[N+]3=C1C=C5C(=C(C6=C(N(=O)=O)C8=[N+]4C(=Cc2c(c(c(n2[Fe]34N56)C=7)C=C)C)C(C=C)=C8C)C)CCC([O-])=O)C
InChi:InChI=1S/C34H33N5O6.Fe/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(39(44)45)33-19(6)23(10-12-31(42)43)29(38-33)15-28-22(9-11-30(40)41)17(4)25(36-28)13-26(20)35-24
Definition date:2015-01-27
Last modified:2016-02-26
Release date:2016-03-02
Identifier:[3,3'-(8,13-diethenyl-3,7,12,17-tetramethyl-5-nitroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(4-)]iron
58T
58T
Name:13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE
Formula:C17 H19 N5 O4
SMILES:CNc1nc2OCCOCCOc3cccc(CN4C(=O)Nc1c4n2)c3
InChi:InChI=1S/C17H19N5O4/c1-18-14-13-15-21-16(20-14)26-8-6-24-5-7-25-12-4-2-3-11(9-12)10-22(15)17(23)19-13/h2-4,9H,5-8,10H2,1H3,(H,19,23)(H,18,20,21)
Definition date:2015-09-08
Last modified:2016-02-26
Release date:2016-03-02
5N8
5N8
Name:4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
Formula:C23 H17 F5 N6 O2
SMILES:C[CH]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F
InChi:InChI=1S/C23H17F5N6O2/c1-12-10-34-17(29-32-21(34)23(26,27)28)11-33(12)20(36)13-5-4-6-14(9-13)22(24,25)18-15-7-2-3-8-16(15)19(35)31-30-18/h2-9,12H,10-11H2,1H3,(H,31,35)/t12-/m0/s1
Definition date:2015-10-27
Last modified:2016-02-26
Release date:2016-03-02
Identifier:4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
5O6
5O6
Name:(~{E})-3-(4-methoxyphenyl)but-2-enoic acid
Formula:C11 H12 O3
SMILES:COc1ccc(cc1)C(C)=CC(O)=O
InChi:InChI=1S/C11H12O3/c1-8(7-11(12)13)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7+
Definition date:2015-10-29
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(~{E})-3-(4-methoxyphenyl)but-2-enoic acid
5OO
5OO
Name:(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid
Formula:C9 H6 Cl2 O2
SMILES:OC(=O)C=Cc1ccc(Cl)cc1Cl
InChi:InChI=1S/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
Definition date:2015-10-30
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid
5SL
5SL
Name:~{N}-[(1~{S},3~{S})-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C20 H21 N7 O
SMILES:Cc1ccc(Cc2noc(n2)[CH]3CC[CH](C3)Nc4ncnc5[nH]ncc45)cc1
InChi:InChI=1S/C20H21N7O/c1-12-2-4-13(5-3-12)8-17-25-20(28-27-17)14-6-7-15(9-14)24-18-16-10-23-26-19(16)22-11-21-18/h2-5,10-11,14-15H,6-9H2,1H3,(H2,21,22,23,24,26)/t14-,15-/m0/s1
Definition date:2015-11-23
Last modified:2016-02-26
Release date:2016-03-02
Identifier:~{N}-[(1~{S},3~{S})-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine
5SM
5SM
Name:5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine
Formula:C16 H13 F3 N4
SMILES:Cc1nccn1Cc2cc(cnn2)c3ccc(F)c(c3)C(F)F
InChi:InChI=1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3
Definition date:2015-11-23
Last modified:2016-02-26
Release date:2016-03-02
Identifier:5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine
5WK
5WK
Name:2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
Formula:C11 H8 F4 N2 O
SMILES:Oc1ccccc1c2cc([nH]n2)C(F)(F)C(F)F
InChi:InChI=1S/C11H8F4N2O/c12-10(13)11(14,15)9-5-7(16-17-9)6-3-1-2-4-8(6)18/h1-5,10,18H,(H,16,17)
Definition date:2015-12-15
Last modified:2016-02-26
Release date:2016-03-02
Identifier:2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
5WL
5WL
Name:6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide
Formula:C23 H21 Cl N2 O4 S
SMILES:C[S](=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc3cccc4ccccc34
InChi:InChI=1S/C23H21ClN2O4S/c1-31(28,29)26-23(27)22-19(18-12-11-16(24)14-20(18)25-22)9-5-13-30-21-10-4-7-15-6-2-3-8-17(15)21/h2-4,6-8,10-12,14,25H,5,9,13H2,1H3,(H,26,27)
Definition date:2015-12-15
Last modified:2016-02-26
Release date:2016-03-02
Identifier:6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide
5X2
5X2
Name:3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
Formula:C26 H25 Cl N2 O4 S
SMILES:Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)c1Cl
InChi:InChI=1S/C26H25ClN2O4S/c1-17-15-19(16-18(2)24(17)27)33-14-8-12-22-21-11-6-7-13-23(21)28-25(22)26(30)29-34(31,32)20-9-4-3-5-10-20/h3-7,9-11,13,15-16,28H,8,12,14H2,1-2H3,(H,29,30)
Definition date:2015-12-17
Last modified:2016-02-26
Release date:2016-03-02
Identifier:3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
5X3
5X3
Name:5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
Formula:C30 H28 Cl2 N4 O7 S
SMILES:Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O)(=O)c5oc(cc5)C(O)=O
InChi:InChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)
Definition date:2015-12-17
Last modified:2016-02-26
Release date:2016-03-02
Identifier:5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
5XN
5XN
Name:(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
Formula:C14 H14 Cl N6 O4
SMILES:C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)Cl)=O)CC([NH3+])C(=O)O
InChi:InChI=1S/C14H13ClN6O4/c15-8-3-1-2-7(4-8)6-21-18-12(17-20-21)11-9(13(22)19-25-11)5-10(16)14(23)24/h1-4,10H,5-6,16H2,(H,19,22)(H,23,24)/p+1/t10-/m0/s1
Definition date:2015-12-22
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
5XO
5XO
Name:(S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid
Formula:C15 H16 N6 O4
SMILES:C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)C)=O)CC(N)C(=O)O
InChi:InChI=1S/C15H16N6O4/c1-8-3-2-4-9(5-8)7-21-18-13(17-20-21)12-10(14(22)19-25-12)6-11(16)15(23)24/h2-5,11H,6-7,16H2,1H3,(H,19,22)(H,23,24)/t11-/m0/s1
Definition date:2015-12-22
Last modified:2016-02-26
Release date:2016-03-02
Identifier:3-{5-[2-(3-methylbenzyl)-2H-tetrazol-5-yl]-3-oxo-2,3-dihydro-1,2-oxazol-4-yl}-L-alanine
5XP
5XP
Name:(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid
Formula:C15 H17 N7 O4
SMILES:NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[CH](N)C(O)=O)c1
InChi:InChI=1S/C15H17N7O4/c16-6-8-2-1-3-9(4-8)7-22-19-13(18-21-22)12-10(14(23)20-26-12)5-11(17)15(24)25/h1-4,11H,5-7,16-17H2,(H,20,23)(H,24,25)/t11-/m0/s1
Definition date:2015-12-22
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid

233605

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