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GZG
GZG
Name:4-{benzyl[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]amino}butanoic acid
Formula:C25 H27 N5 O4
SMILES:C(N(Cc1ccccc1)CCCC(=O)O)CN3c4c(N=C2C(NC(=O)N=C23)=O)cc(c(c4)C)C
InChi:InChI=1S/C25H27N5O4/c1-16-13-19-20(14-17(16)2)30(23-22(26-19)24(33)28-25(34)27-23)12-11-29(10-6-9-21(31)32)15-18-7-4-3-5-8-18/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3,(H,31,32)(H,28,33,34)
Definition date:2018-06-06
Last modified:2018-08-31
Release date:2018-09-05
Identifier:4-{benzyl[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]amino}butanoic acid
GZV
GZV
Name:(2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:C11 H8 F2 O4
SMILES:C(/C(c1c(ccc(C)c1F)F)=O)=C(C(O)=O)O
InChi:InChI=1S/C11H8F2O4/c1-5-2-3-6(12)9(10(5)13)7(14)4-8(15)11(16)17/h2-4,15H,1H3,(H,16,17)/b8-4-
Definition date:2018-06-08
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
54B
54B
Name:1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea
Formula:C26 H26 F3 N9 O3 S
SMILES:CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cc(cnc3N4[CH]5CC[CH]4CN(C)C5)C6=NNC(=O)O6
InChi:InChI=1S/C26H26F3N9O3S/c1-3-30-24(39)34-20-7-17(23-33-19(12-42-23)26(27,28)29)18(9-31-20)16-6-13(22-35-36-25(40)41-22)8-32-21(16)38-14-4-5-15(38)11-37(2)10-14/h6-9,12,14-15H,3-5,10-11H2,1-2H3,(H,36,40)(H2,30,31,34,39)/t14-,15+
Definition date:2015-07-23
Last modified:2018-08-31
Release date:2018-09-05
Identifier:1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea
HRA
HRA
Name:1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol
Formula:C25 H23 Cl N4 O4
SMILES:C1CC(CO)OCC1Nc5c4c(C(c3ccc(Oc2ccccc2)cc3Cl)=O)cnc4ncn5
InChi:InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1
Definition date:2018-07-18
Last modified:2018-08-31
Release date:2018-09-05
Identifier:1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol
9UO
9UO
Name:6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
Formula:C14 H13 Cl F6 N6
SMILES:c1(nc(NC(C)C(F)(F)F)nc(n1)NC(C)C(F)(F)F)c2nc(Cl)ccc2
InChi:InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
Definition date:2018-08-06
Last modified:2018-08-31
Release date:2018-09-05
Identifier:6-(6-chloropyridin-2-yl)-N~2~,N~4~-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
AT8
AT8
Name:2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
Formula:C24 H22 Cl3 N3
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4cc(Cl)c(Cl)cc4n3)cc2Cl
InChi:InChI=1S/C24H22Cl3N3/c1-2-16-5-3-4-6-17(16)18-8-7-15(11-19(18)25)14-28-10-9-24-29-22-12-20(26)21(27)13-23(22)30-24/h3-8,11-13,28H,2,9-10,14H2,1H3,(H,29,30)
Definition date:2017-08-22
Last modified:2018-08-31
Release date:2018-09-05
Identifier:2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
AU2
AU2
Name:2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
Formula:C22 H20 Cl2 N3
SMILES:Clc1cc(C[NH2+]CCc2[nH]c3ccccc3n2)cc(Cl)c1c4ccccc4
InChi:InChI=1S/C22H19Cl2N3/c23-17-12-15(13-18(24)22(17)16-6-2-1-3-7-16)14-25-11-10-21-26-19-8-4-5-9-20(19)27-21/h1-9,12-13,25H,10-11,14H2,(H,26,27)/p+1
Definition date:2017-08-22
Last modified:2018-08-31
Release date:2018-09-05
Identifier:2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
8ZR
8ZR
Name:~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine
Formula:C10 H14 Cu N4 S
SMILES:[Cu].CN(C)C(=S)NN=Cc1cccc(C)n1
InChi:InChI=1S/C10H14N4S.Cu/c1-8-5-4-6-9(12-8)7-11-13-10(15)14(2)3
Definition date:2017-11-14
Last modified:2018-08-31
Release date:2018-09-05
Identifier:~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine
93C
93C
Name:N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
Formula:C20 H17 N5 O2
SMILES:c1ccnc(c1)c4ncc(C(=O)Nc3ccc(N2C(=O)CCC2)cc3)cn4
InChi:InChI=1S/C20H17N5O2/c26-18-5-3-11-25(18)16-8-6-15(7-9-16)24-20(27)14-12-22-19(23-13-14)17-4-1-2-10-21-17/h1-2,4,6-10,12-13H,3,5,11H2,(H,24,27)
Definition date:2017-12-07
Last modified:2018-08-31
Release date:2018-09-05
Identifier:N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
A9W
A9W
Name:[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
Formula:C14 H15 Cl N O
SMILES:Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl
InChi:InChI=1S/C14H14ClNO/c1-9-2-5-14(17)12(6-9)11-4-3-10(8-16)7-13(11)15/h2-7,17H,8,16H2,1H3/p+1
Definition date:2017-08-18
Last modified:2018-08-31
Release date:2018-09-05
Identifier:[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
AFK
AFK
Name:[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine
Formula:C15 H16 Cl N O
SMILES:COc1ccc(C)cc1c2ccc(CN)cc2Cl
InChi:InChI=1S/C15H16ClNO/c1-10-3-6-15(18-2)13(7-10)12-5-4-11(9-17)8-14(12)16/h3-8H,9,17H2,1-2H3
Definition date:2017-08-18
Last modified:2018-08-31
Release date:2018-09-05
Identifier:[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine
AFW
AFW
Name:[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine
Formula:C15 H13 Cl F3 N O
SMILES:COc1ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F
InChi:InChI=1S/C15H13ClF3NO/c1-21-14-5-3-10(15(17,18)19)7-12(14)11-4-2-9(8-20)6-13(11)16/h2-7H,8,20H2,1H3
Definition date:2017-08-18
Last modified:2018-08-31
Release date:2018-09-05
Identifier:[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine
BXS
BXS
Name:(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:C12 H10 O6
SMILES:c1c(C([C@H]=C(C(O)=O)O)=O)cc2c(c1)OCCO2
InChi:InChI=1S/C12H10O6/c13-8(6-9(14)12(15)16)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5-6,14H,3-4H2,(H,15,16)/b9-6-
Definition date:2017-09-01
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid
C0V
C0V
Name:(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid
Formula:C14 H10 O4
SMILES:c2cc1ccccc1cc2C([C@H]=C(C(O)=O)O)=O
InChi:InChI=1S/C14H10O4/c15-12(8-13(16)14(17)18)11-6-5-9-3-1-2-4-10(9)7-11/h1-8,16H,(H,17,18)/b13-8-
Definition date:2017-09-07
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid
TTW
TTW
Name:5'-O-[hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine
Formula:C10 H18 N3 O13 P3
SMILES:O=C1C(=CN(C(N1)=O)C2CC(C(O2)COP(OP(NP(=O)(O)O)(O)=O)(O)=O)O)C
InChi:InChI=1S/C10H18N3O13P3/c1-5-3-13(10(16)11-9(5)15)8-2-6(14)7(25-8)4-24-29(22,23)26-28(20,21)12-27(17,18)19/h3,6-8,14H,2,4H2,1H3,(H,22,23)(H,11,15,16)(H4,12,17,18,19,20,21)/t6-,7+,8+/m0/s1
Definition date:2017-12-19
Last modified:2018-08-31
Release date:2018-09-05
Identifier:5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine
CQS
CQS
Name:2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
Formula:C15 H17 N7 O3 S
SMILES:C(NCCc1ccc(cc1)S(N)(=O)=O)(Cn3cnc2c3ncnc2N)=O
InChi:InChI=1S/C15H17N7O3S/c16-14-13-15(20-8-19-14)22(9-21-13)7-12(23)18-6-5-10-1-3-11(4-2-10)26(17,24)25/h1-4,8-9H,5-7H2,(H,18,23)(H2,16,19,20)(H2,17,24,25)
Definition date:2017-09-29
Last modified:2018-08-31
Release date:2018-09-05
Identifier:2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CWQ
CWQ
Name:2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
Formula:C29 H37 N4 O2
SMILES:C[NH+](C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4
InChi:InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3/p+1/t21-/m1/s1
Definition date:2017-12-12
Last modified:2018-08-31
Release date:2018-09-05
Identifier:2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
D1Y
D1Y
Name:(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:C10 H7 Cl O5
SMILES:c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Cl
InChi:InChI=1S/C10H7ClO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4-
Definition date:2017-10-13
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
D2W
D2W
Name:4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
Formula:C26 H29 N3 O5
SMILES:COc1cccc(n1)c2cccc3OC[CH](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23
InChi:InChI=1S/C26H29N3O5/c1-29(2)14-15-32-19-12-10-18(11-13-19)26(30)27-16-20-17-33-23-8-4-6-21(25(23)34-20)22-7-5-9-24(28-22)31-3/h4-13,20H,14-17H2,1-3H3,(H,27,30)/t20-/m1/s1
Definition date:2017-12-15
Last modified:2018-08-31
Release date:2018-09-05
Identifier:4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
E9S
E9S
Name:(2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:C10 H7 Br O5
SMILES:c1ccc(c(c1C([C@H]=C(C(O)=O)O)=O)Br)O
InChi:InChI=1S/C10H7BrO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-4,12,14H,(H,15,16)/b8-4-
Definition date:2017-12-14
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
VT0
VT0
Name:{[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
Formula:C13 H13 N3 O6 P2 S
SMILES:O=P(O)(O)C(P(=O)(O)O)Nc1nc(nc2c1ccs2)c3ccccc3
InChi:InChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-7-25-12(9)15-10(14-11)8-4-2-1-3-5-8/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22)
Definition date:2018-01-16
Last modified:2018-08-31
Release date:2018-09-05
Identifier:{[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
EEK
EEK
Name:~{N}-(3,4-dichlorophenyl)-~{N}'-oxidanyl-propanediamide
Formula:C9 H8 Cl2 N2 O3
SMILES:ONC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChi:InChI=1S/C9H8Cl2N2O3/c10-6-2-1-5(3-7(6)11)12-8(14)4-9(15)13-16/h1-3,16H,4H2,(H,12,14)(H,13,15)
Definition date:2018-03-15
Last modified:2018-08-31
Release date:2018-09-05
Identifier:~{N}-(3,4-dichlorophenyl)-~{N}'-oxidanyl-propanediamide
EHV
EHV
Name:(2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid
Formula:C11 H11 Br O4
SMILES:Cc1cccc(c1C(CC(C(O)=O)O)=O)Br
InChi:InChI=1S/C11H11BrO4/c1-6-3-2-4-7(12)10(6)8(13)5-9(14)11(15)16/h2-4,9,14H,5H2,1H3,(H,15,16)/t9-/m0/s1
Definition date:2018-01-11
Last modified:2018-08-31
Release date:2018-09-05
Identifier:(2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid
HB7
HB7
Name:N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide
Formula:C26 H28 N4 O4
SMILES:c1c(ccc(c1)N(C)C)C(=O)N(Cc2ccc(C(NO)=O)cc2)CC(=O)NCc3ccccc3
InChi:InChI=1S/C26H28N4O4/c1-29(2)23-14-12-22(13-15-23)26(33)30(17-20-8-10-21(11-9-20)25(32)28-34)18-24(31)27-16-19-6-4-3-5-7-19/h3-15,34H,16-18H2,1-2H3,(H,27,31)(H,28,32)
Definition date:2018-06-25
Last modified:2018-08-24
Release date:2018-08-29
Identifier:N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide
HBG
HBG
Name:N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide
Formula:C25 H31 N3 O4
SMILES:Cc1cc(cc(c1)C)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(C(NO)=O)cc3
InChi:InChI=1S/C25H31N3O4/c1-17-12-18(2)14-21(13-17)25(31)28(16-23(29)26-22-6-4-3-5-7-22)15-19-8-10-20(11-9-19)24(30)27-32/h8-14,22,32H,3-7,15-16H2,1-2H3,(H,26,29)(H,27,30)
Definition date:2018-06-25
Last modified:2018-08-24
Release date:2018-08-29
Identifier:N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide

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