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4RK
4RK
Name:(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one
Formula:C25 H22 N8 O S
SMILES:CCc1ccc(cc1)N=C2N(C(C(S2)=[C@H]c5cc(Nc3ccc(cc3)c4nnnn4)ncc5)=O)C
InChi:InChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25-
Definition date:2015-05-15
Last modified:2016-07-15
Release date:2016-07-20
Identifier:(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one
4RM
4RM
Name:(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
Formula:C20 H21 N3 O2 S
SMILES:O=C1N(CCOC)/C(SC1=[C@H]c2ccncc2)=N/c3ccc(cc3)CC
InChi:InChI=1S/C20H21N3O2S/c1-3-15-4-6-17(7-5-15)22-20-23(12-13-25-2)19(24)18(26-20)14-16-8-10-21-11-9-16/h4-11,14H,3,12-13H2,1-2H3/b18-14-,22-20-
Definition date:2015-05-15
Last modified:2016-07-15
Release date:2016-07-20
Identifier:(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
4ZL
4ZL
Name:ethyl N-(benzylcarbamoyl)glycinate
Formula:C12 H16 N2 O3
SMILES:c1ccccc1CNC(NCC(=O)OCC)=O
InChi:InChI=1S/C12H16N2O3/c1-2-17-11(15)9-14-12(16)13-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,14,16)
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-(benzylcarbamoyl)glycinate
4ZM
4ZM
Name:ethyl N-{[3-(pyridin-4-yl)benzyl]carbamoyl}glycinate
Formula:C17 H19 N3 O3
SMILES:N(CC(OCC)=O)C(NCc1cc(ccc1)c2ccncc2)=O
InChi:InChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-11-13-4-3-5-15(10-13)14-6-8-18-9-7-14/h3-10H,2,11-12H2,1H3,(H2,19,20,22)
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-{[3-(pyridin-4-yl)benzyl]carbamoyl}glycinate
4ZO
4ZO
Name:ethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate
Formula:C14 H19 N3 O4
SMILES:C(=O)(C)Nc1ccc(cc1)CNC(NCC(=O)OCC)=O
InChi:InChI=1S/C14H19N3O4/c1-3-21-13(19)9-16-14(20)15-8-11-4-6-12(7-5-11)17-10(2)18/h4-7H,3,8-9H2,1-2H3,(H,17,18)(H2,15,16,20)
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate
4ZP
4ZP
Name:ethyl N-{[3-(pyridin-3-yl)benzyl]carbamoyl}glycinate
Formula:C17 H19 N3 O3
SMILES:C(NC(NCC(=O)OCC)=O)c2cccc(c1cccnc1)c2
InChi:InChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-10-13-5-3-6-14(9-13)15-7-4-8-18-11-15/h3-9,11H,2,10,12H2,1H3,(H2,19,20,22)
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-{[3-(pyridin-3-yl)benzyl]carbamoyl}glycinate
4ZT
4ZT
Name:ethyl N-[(4-aminobenzyl)carbamoyl]-L-methioninate
Formula:C15 H23 N3 O3 S
SMILES:N(C(NC(C(=O)OCC)CCSC)=O)Cc1ccc(cc1)N
InChi:InChI=1S/C15H23N3O3S/c1-3-21-14(19)13(8-9-22-2)18-15(20)17-10-11-4-6-12(16)7-5-11/h4-7,13H,3,8-10,16H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-[(4-aminobenzyl)carbamoyl]-L-methioninate
4ZZ
4ZZ
Name:ethyl N-{[3-(3-aminopyridin-4-yl)benzyl]carbamoyl}glycinate
Formula:C17 H20 N4 O3
SMILES:c2(c1c(cncc1)N)cccc(c2)CNC(NCC(=O)OCC)=O
InChi:InChI=1S/C17H20N4O3/c1-2-24-16(22)11-21-17(23)20-9-12-4-3-5-13(8-12)14-6-7-19-10-15(14)18/h3-8,10H,2,9,11,18H2,1H3,(H2,20,21,23)
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-{[3-(3-aminopyridin-4-yl)benzyl]carbamoyl}glycinate
502
502
Name:ethyl N-{[(2-aminopyridin-4-yl)methyl]carbamoyl}glycinate
Formula:C11 H16 N4 O3
SMILES:C(NC(NCC(=O)OCC)=O)c1ccnc(c1)N
InChi:InChI=1S/C11H16N4O3/c1-2-18-10(16)7-15-11(17)14-6-8-3-4-13-9(12)5-8/h3-5H,2,6-7H2,1H3,(H2,12,13)(H2,14,15,17)
Definition date:2015-07-02
Last modified:2016-07-15
Release date:2016-07-20
Identifier:ethyl N-{[(2-aminopyridin-4-yl)methyl]carbamoyl}glycinate
50B
50B
Name:13-diphenylalkyl Berberine
Formula:C36 H34 N O4
SMILES:O1COc2c1cc5c(c2)c4c(c3c(c(OC)c(OC)cc3)c[n+]4CC5)CCCC(c6ccccc6)c7ccccc7
InChi:InChI=1S/C36H34NO4/c1-38-32-17-16-28-29(15-9-14-27(24-10-5-3-6-11-24)25-12-7-4-8-13-25)35-30-21-34-33(40-23-41-34)20-26(30)18-19-37(35)22-31(28)36(32)39-2/h3-8,10-13,16-17,20-22,27H,9,14-15,18-19,23H2,1-2H3/q+1
Definition date:2015-07-03
Last modified:2016-07-15
Release date:2016-07-20
Identifier:13-(4,4-diphenylbutyl)-9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
51C
51C
Name:(6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol
Formula:C14 H28 O6
SMILES:OC1C(OCC(C(O)C1O)OCCCCCCC)CO
InChi:InChI=1S/C14H28O6/c1-2-3-4-5-6-7-19-11-9-20-10(8-15)12(16)14(18)13(11)17/h10-18H,2-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1
Definition date:2015-07-09
Last modified:2016-07-15
Release date:2016-07-20
Identifier:(6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol
N91
N91
Name:N-(1-METHYLBENZIMIDAZOL-5-YL)ACETAMIDE
Formula:C10 H11 N3 O
SMILES:Cn1cnc2cc(NC(C)=O)ccc12
InChi:InChI=1S/C10H11N3O/c1-7(14)12-8-3-4-10-9(5-8)11-6-13(10)2/h3-6H,1-2H3,(H,12,14)
Definition date:2016-01-06
Last modified:2016-07-15
Release date:2016-07-20
Identifier:N-(1-methylbenzimidazol-5-yl)ethanamide
LSH
LSH
Name:[(1R,5R,7R,8S)-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
Formula:C11 H16 N3 O10 P S
SMILES:CC1=CN([CH]2O[C]3(CO[P](O)(O)=O)C[S](=O)(=O)N[CH]2[CH]3O)C(=O)NC1=O
InChi:InChI=1S/C11H16N3O10PS/c1-5-2-14(10(17)12-8(5)16)9-6-7(15)11(24-9,3-23-25(18,19)20)4-26(21,22)13-6/h2,6-7,9,13,15H,3-4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,9-,11+/m1/s1
Definition date:2015-08-05
Last modified:2016-07-15
Release date:2016-07-20
Identifier:[(1R,5R,7R,8S)-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
LST
LST
Name:[(1R,5R,7R,8S)-2-methyl-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
Formula:C12 H18 N3 O10 P S
SMILES:CN1[CH]2[CH](O)[C](CO[P](O)(O)=O)(C[S]1(=O)=O)O[CH]2N3C=C(C)C(=O)NC3=O
InChi:InChI=1S/C12H18N3O10PS/c1-6-3-15(11(18)13-9(6)17)10-7-8(16)12(25-10,4-24-26(19,20)21)5-27(22,23)14(7)2/h3,7-8,10,16H,4-5H2,1-2H3,(H,13,17,18)(H2,19,20,21)/t7-,8+,10-,12+/m1/s1
Definition date:2015-08-07
Last modified:2016-07-15
Release date:2016-07-20
Identifier:[(1R,5R,7R,8S)-2-methyl-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
6JG
6JG
Name:N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide
Formula:C20 H15 N3 O2 S
SMILES:c1cc(ccc1Oc2ccccc2c4nc3ccncc3s4)NC(=O)C
InChi:InChI=1S/C20H15N3O2S/c1-13(24)22-14-6-8-15(9-7-14)25-18-5-3-2-4-16(18)20-23-17-10-11-21-12-19(17)26-20/h2-12H,1H3,(H,22,24)
Definition date:2016-04-14
Last modified:2016-07-15
Release date:2016-07-20
Identifier:N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide
6JH
6JH
Name:2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine
Formula:C17 H11 N3 O S
SMILES:c1ccccc1Oc4c(c3nc2ccncc2s3)cccn4
InChi:InChI=1S/C17H11N3OS/c1-2-5-12(6-3-1)21-16-13(7-4-9-19-16)17-20-14-8-10-18-11-15(14)22-17/h1-11H
Definition date:2016-04-14
Last modified:2016-07-15
Release date:2016-07-20
Identifier:2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine
6JJ
6JJ
Name:6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Formula:C15 H10 N4 O S
SMILES:c1ccccc1Oc2ccccc2c4sc3n(cnn3)n4
InChi:InChI=1S/C15H10N4OS/c1-2-6-11(7-3-1)20-13-9-5-4-8-12(13)14-18-19-10-16-17-15(19)21-14/h1-10H
Definition date:2016-04-14
Last modified:2016-07-15
Release date:2016-07-20
Identifier:6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6NW
6NW
Name:2'-O-methyl-5'-O-thiophosphonoadenosine
Formula:C11 H16 N5 O6 P S
SMILES:P(S)(=O)(OCC1OC(C(C1O)OC)n2cnc3c(N)ncnc23)O
InChi:InChI=1S/C11H16N5O6PS/c1-20-8-7(17)5(2-21-23(18,19)24)22-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,24)/t5-,7-,8-,11-/m1/s1
Definition date:2016-05-11
Last modified:2016-07-15
Release date:2016-07-20
Identifier:2'-O-methyl-5'-O-thiophosphonoadenosine
6OO
6OO
Name:2'-O-methyl-5'-O-thiophosphonocytidine
Formula:C10 H16 N3 O7 P S
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(S)=O)O[CH]1N2C=CC(=NC2=O)N
InChi:InChI=1S/C10H16N3O7PS/c1-18-8-7(14)5(4-19-21(16,17)22)20-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,22)/t5-,7-,8-,9-/m1/s1
Definition date:2016-05-13
Last modified:2016-07-15
Release date:2016-07-20
Identifier:[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid
6OP
6OP
Name:1-[(5E)-5,6-dideoxy-2-O-(2-methoxyethyl)-6-phosphono-beta-D-ribo-hex-5-enofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:C14 H21 N2 O9 P
SMILES:P(O)(O)(=O)C=[C@H]C1C(O)C(OCCOC)C(O1)N2C=C(C(NC2=O)=O)C
InChi:InChI=1S/C14H21N2O9P/c1-8-7-16(14(19)15-12(8)18)13-11(24-5-4-23-2)10(17)9(25-13)3-6-26(20,21)22/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,15,18,19)(H2,20,21,22)/b6-3+/t9-,10-,11-,13-/m1/s1
Definition date:2016-05-13
Last modified:2016-07-15
Release date:2016-07-20
Identifier:1-[(5E)-5,6-dideoxy-2-O-(2-methoxyethyl)-6-phosphono-beta-D-ribo-hex-5-enofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione
6TC
6TC
Name:~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
Formula:C32 H32 N4 O3 S
SMILES:CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2c4ccc5sccc5c4)cc1
InChi:InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
Definition date:2016-06-20
Last modified:2016-07-15
Release date:2016-07-20
Identifier:~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
6U0
6U0
Name:[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[1-[(2-phenyl-1~{H}-imidazol-5-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
Formula:C17 H20 N5 O7 P
SMILES:O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)c2cn(Cc3[nH]c(nc3)c4ccccc4)nn2
InChi:InChI=1S/C17H20N5O7P/c23-14-13(9-28-30(25,26)27)29-16(15(14)24)12-8-22(21-20-12)7-11-6-18-17(19-11)10-4-2-1-3-5-10/h1-6,8,13-16,23-24H,7,9H2,(H,18,19)(H2,25,26,27)/t13-,14-,15-,16+/m1/s1
Definition date:2016-06-22
Last modified:2016-07-15
Release date:2016-07-20
Identifier:[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[1-[(2-phenyl-1~{H}-imidazol-5-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
F2T
F2T
Name:2'-deoxy-2'-fluoro-5'-O-thiophosphonouridine
Formula:C9 H12 F N2 O7 P S
SMILES:P(S)(=O)(OCC1OC(C(C1O)F)N2C(=O)NC(=O)C=C2)O
InChi:InChI=1S/C9H12FN2O7PS/c10-6-7(14)4(3-18-20(16,17)21)19-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1
Definition date:2016-05-13
Last modified:2016-07-15
Release date:2016-07-20
Identifier:2'-deoxy-2'-fluoro-5'-O-thiophosphonouridine
F45
F45
Name:[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone
Formula:C18 H12 F N O4
SMILES:Fc1ccc(cc1O)C(c2nc(ccc2)c3ccc(c(c3)O)O)=O
InChi:InChI=1S/C18H12FNO4/c19-12-6-4-11(9-16(12)22)18(24)14-3-1-2-13(20-14)10-5-7-15(21)17(23)8-10/h1-9,21-23H
Definition date:2016-02-23
Last modified:2016-07-08
Release date:2016-07-13
Identifier:[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone
FJS
FJS
Name:N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
Formula:C29 H23 N3 O5
SMILES:c1cc(ccc1OC)c2c(onc2c5cc(c3c4c(cnc3)cccc4)c(cc5O)O)NC(C6CC6)=O
InChi:InChI=1S/C29H23N3O5/c1-36-19-10-8-16(9-11-19)26-27(32-37-29(26)31-28(35)17-6-7-17)22-12-21(24(33)13-25(22)34)23-15-30-14-18-4-2-3-5-20(18)23/h2-5,8-15,17,33-34H,6-7H2,1H3,(H,31,35)
Definition date:2015-07-09
Last modified:2016-07-08
Release date:2016-07-13
Identifier:N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide

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