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5GH
5GH
Name:ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate
Formula:C20 H26 N2 O4
SMILES:N2CCC(CC(NC(CCc1ccccc1)=O)[C@H]=[C@H]C(OCC)=O)C2=O
InChi:InChI=1S/C20H26N2O4/c1-2-26-19(24)11-9-17(14-16-12-13-21-20(16)25)22-18(23)10-8-15-6-4-3-5-7-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,21,25)(H,22,23)/b11-9-/t16-,17+/m0/s1
Definition date:2015-09-24
Last modified:2016-03-25
Release date:2016-03-30
Identifier:ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate
GAZ
GAZ
Name:L-gamma-glutamyl-3-{(E)-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-lambda~4~-sulfanyl}-L-alanylglycine
Formula:C20 H27 N3 O9 S
SMILES:NC(C(O)=O)CCC(=O)NC(C(=O)NCC(O)=O)CS=CC(c1cc(OC)c(OC)cc1)=O
InChi:InChI=1S/C20H27N3O9S/c1-31-15-5-3-11(7-16(15)32-2)14(24)10-33-9-13(19(28)22-8-18(26)27)23-17(25)6-4-12(21)20(29)30/h3,5,7,10,12-13,33H,4,6,8-9,21H2,1-2H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/t12-,13-/m0/s1
Definition date:2015-02-27
Last modified:2016-03-18
Release date:2016-03-09
Identifier:L-gamma-glutamyl-3-{(E)-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-lambda~4~-sulfanyl}-L-alanylglycine
N81
N81
Name:3-carboxy-2,3-dideoxy-D-erythro-pentaric acid
Formula:C6 H8 O7
SMILES:OC(C(CC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1
Definition date:2016-03-08
Last modified:2016-03-11
Release date:2016-03-16
Identifier:3-carboxy-2,3-dideoxy-D-erythro-pentaric acid
4KZ
4KZ
Name:N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide
Formula:C22 H23 B N4 O4
SMILES:c3(C(=O)NC(C(=O)NC(Cc1ccccc1)B(O)O)Cc2ccccc2)cnccn3
InChi:InChI=1S/C22H23BN4O4/c28-21(27-20(23(30)31)14-17-9-5-2-6-10-17)18(13-16-7-3-1-4-8-16)26-22(29)19-15-24-11-12-25-19/h1-12,15,18,20,30-31H,13-14H2,(H,26,29)(H,27,28)/t18-,20-/m0/s1
Definition date:2015-04-02
Last modified:2016-03-11
Release date:2016-03-16
Identifier:N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide
66N
66N
Name:L-alaninamide
Formula:C3 H8 N2 O
SMILES:O=C(C(N)C)N
InChi:InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m0/s1
Definition date:2016-02-04
Last modified:2016-03-11
Release date:2016-03-16
Identifier:L-alaninamide
67G
67G
Name:(1S,2S)-2-[7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-5-oxo-2-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
Formula:C16 H8 Cl F6 N5 O S
SMILES:C12=NC(=CC(N1C(=C(C(F)(F)F)S2)C3CC3C#N)=O)Cn4nc(cc4Cl)C(F)(F)F
InChi:InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m1/s1
Definition date:2016-02-11
Last modified:2016-03-11
Release date:2016-03-16
Identifier:(1S,2S)-2-[7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-5-oxo-2-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
Y6W
Y6W
Name:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-{3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]propyl}phosphonate
Formula:C18 H29 N2 O13 P
SMILES:C1(OC(C(C(C1O)O)O)CO)CCCP(OCC3C(C(C(N2C(=O)NC(C=C2)=O)O3)O)O)(O)=O
InChi:InChI=1S/C18H29N2O13P/c21-6-9-13(24)15(26)12(23)8(32-9)2-1-5-34(29,30)31-7-10-14(25)16(27)17(33-10)20-4-3-11(22)19-18(20)28/h3-4,8-10,12-17,21,23-27H,1-2,5-7H2,(H,29,30)(H,19,22,28)/t8-,9-,10-,12+,13+,14-,15-,16-,17-/m1/s1
Definition date:2016-02-04
Last modified:2016-03-04
Release date:2016-03-09
Identifier:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-{3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]propyl}phosphonate (non-preferred name)
GGE
GGE
Name:(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
Formula:C17 H20 O6
SMILES:O(c1ccccc1OC)C(CO)C(O)c2ccc(O)c(OC)c2
InChi:InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17+/m1/s1
Definition date:2015-02-20
Last modified:2016-03-04
Release date:2016-03-09
Identifier:(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
IDK
IDK
Name:N-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide
Formula:C21 H22 N4 O3 S
SMILES:c2(cccc(NS(=O)(CC1CC1)=O)c2)c5cc4nnc(NC(=O)C3CC3)c4cc5
InChi:InChI=1S/C21H22N4O3S/c26-21(14-6-7-14)22-20-18-9-8-16(11-19(18)23-24-20)15-2-1-3-17(10-15)25-29(27,28)12-13-4-5-13/h1-3,8-11,13-14,25H,4-7,12H2,(H2,22,23,24,26)
Definition date:2016-02-11
Last modified:2016-03-04
Release date:2016-03-09
Identifier:N-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide
IDV
IDV
Name:N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
Formula:C19 H21 N5 O3 S
SMILES:c1cc(cc(NS(=O)(N(C)C)=O)c1)c2cc4c(cc2)c(NC(=O)C3CC3)nn4
InChi:InChI=1S/C19H21N5O3S/c1-24(2)28(26,27)23-15-5-3-4-13(10-15)14-8-9-16-17(11-14)21-22-18(16)20-19(25)12-6-7-12/h3-5,8-12,23H,6-7H2,1-2H3,(H2,20,21,22,25)
Definition date:2016-02-11
Last modified:2016-03-04
Release date:2016-03-09
Identifier:N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
AY1
AY1
Name:[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 2-methylpropanoate
Formula:C27 H38 N2 O9
SMILES:C(Nc1c(c(ccc1)C(=O)NC2C(OC(C(C(C(=O)OC2C)CCCCCC)OC(=O)C(C)C)C)=O)O)=O
InChi:InChI=1S/C27H38N2O9/c1-6-7-8-9-11-19-23(38-25(33)15(2)3)17(5)37-27(35)21(16(4)36-26(19)34)29-24(32)18-12-10-13-20(22(18)31)28-14-30/h10,12-17,19,21,23,31H,6-9,11H2,1-5H3,(H,28,30)(H,29,32)/t16-,17+,19-,21+,23+/m1/s1
Definition date:2004-01-13
Last modified:2016-03-04
Identifier:(2R,3S,6S,7R,8R)-3-{[3-(formylamino)-2-hydroxybenzoyl]amino}-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate (non-preferred name)
54J
54J
Name:N-(3-{5-[(1-ethylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
Formula:C28 H33 F2 N7 O2 S
SMILES:N1(CCC(CC1)N(C)c5ccc3c(c(cn3c2c(c(ccc2F)NS(=O)(=O)CCC)F)c4cncnc4)n5)CC
InChi:InChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3
Definition date:2015-07-23
Last modified:2016-03-04
Release date:2016-03-09
Identifier:N-(3-{5-[(1-ethylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
66S
66S
Name:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
Formula:C19 H37 N2 O8 P S
SMILES:P(=O)(O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC)O
InChi:InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1
Definition date:2016-02-08
Last modified:2016-03-04
Release date:2016-03-09
Identifier:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
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
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
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
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
4LQ
4LQ
Name:3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide
Formula:C25 H32 N4 O
SMILES:CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc3cccc4ccccc34
InChi:InChI=1S/C25H32N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3,(H,26,30)
Definition date:2015-08-25
Last modified:2016-02-26
Release date:2016-03-02
Identifier:3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide
7F1
7F1
Name:(2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide
Formula:C36 H46 N6 O6 S
SMILES:CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C=C[S](C)(=O)=O
InChi:InChI=1S/C36H46N6O6S/c1-24(2)18-32(35(44)39-27(12-17-49(3,46)47)19-25-21-37-30-10-6-4-8-28(25)30)41-36(45)33(40-34(43)23-42-13-15-48-16-14-42)20-26-22-38-31-11-7-5-9-29(26)31/h4-12,17,21-22,24,27,32-33,37-38H,13-16,18-20,23H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t27-,32+,33+/m1/s1
Definition date:2015-11-04
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide
5QJ
5QJ
Name:(2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol
Formula:C25 H27 N5 O
SMILES:Cn1cnc2ccc(cc12)c3ccnc(NC[CH](O)CN4CCc5ccccc5C4)c3
InChi:InChI=1S/C25H27N5O/c1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t22-/m0/s1
Definition date:2015-11-10
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol
5T7
5T7
Name:(1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide
Formula:C18 H17 Cl F2 N4 O2
SMILES:C[C]1(N=C(N)OCC1(F)F)[CH]2C[CH]2C(=O)Nc3cccc4cc(Cl)cnc34
InChi:InChI=1S/C18H17ClF2N4O2/c1-17(18(20,21)8-27-16(22)25-17)12-6-11(12)15(26)24-13-4-2-3-9-5-10(19)7-23-14(9)13/h2-5,7,11-12H,6,8H2,1H3,(H2,22,25)(H,24,26)/t11-,12-,17-/m1/s1
Definition date:2015-11-27
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide
46S
46S
Name:1-(6-methylpyrimidin-4-yl)azepane
Formula:C11 H17 N3
SMILES:n1c(cc(nc1)C)N2CCCCCC2
InChi:InChI=1S/C11H17N3/c1-10-8-11(13-9-12-10)14-6-4-2-3-5-7-14/h8-9H,2-7H2,1H3
Definition date:2015-02-11
Last modified:2016-02-12
Release date:2016-02-17
Identifier:1-(6-methylpyrimidin-4-yl)azepane
46T
46T
Name:(1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine
Formula:C13 H20 N2
SMILES:N(=C1/C(=N/C(C)C)/C=CC=CC1)C(C)C
InChi:InChI=1S/C13H20N2/c1-10(2)14-12-8-6-5-7-9-13(12)15-11(3)4/h5-8,10-11H,9H2,1-4H3/b14-12+,15-13+
Definition date:2015-02-11
Last modified:2016-02-12
Release date:2016-02-17
Identifier:(1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine

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