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MZS
MZS
Name:1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
Formula:C12 H9 F N2 O4
SMILES:O=C(O)c1cc(nn1Cc2ccc(F)cc2)C(=O)O
InChi:InChI=1S/C12H9FN2O4/c13-8-3-1-7(2-4-8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)
Definition date:2014-12-03
Last modified:2015-08-14
Release date:2015-08-19
Identifier:1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylic acid
NCU
NCU
Name:[(1R,5R,7R,8S)-7-(4-amino-5-methyl-2-oxopyrimidin-1(2H)-yl)-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]oct-5-yl]methyl dihydrogen phosphate
Formula:C12 H19 N4 O8 P
SMILES:O=C1N=C(N)C(=CN1C3OC2(C(O)C3ON(C)C2)COP(=O)(O)O)C
InChi:InChI=1S/C12H19N4O8P/c1-6-3-16(11(18)14-9(6)13)10-7-8(17)12(23-10,4-15(2)24-7)5-22-25(19,20)21/h3,7-8,10,17H,4-5H2,1-2H3,(H2,13,14,18)(H2,19,20,21)/t7-,8+,10-,12-/m1/s1
Definition date:2014-08-05
Last modified:2015-08-14
Release date:2015-08-19
Identifier:[(1R,5R,7R,8S)-7-(4-amino-5-methyl-2-oxopyrimidin-1(2H)-yl)-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]oct-5-yl]methyl dihydrogen phosphate
AGW
AGW
Name:[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-2-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-[oxidanyl-[(2R,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-phosphoryl]oxy-oxolan-3-yl] benzoate
Formula:C24 H35 O19 P
SMILES:O=C(OC3C(OC1OC(CO)C(O)C(O)C1O)(OC(CO)C3OP(=O)(OC2C(O)C(O)COC2O)O)CO)c4ccccc4
InChi:InChI=1S/C24H35O19P/c25-6-12-15(30)16(31)17(32)23(38-12)41-24(9-27)20(39-21(33)10-4-2-1-3-5-10)18(13(7-26)40-24)42-44(35,36)43-19-14(29)11(28)8-37-22(19)34/h1-5,11-20,22-23,25-32,34H,6-9H2,(H,35,36)/t11-,12+,13+,14-,15-,16+,17+,18+,19+,20-,22+,23+,24-/m0/s1
Definition date:2014-03-20
Last modified:2015-08-14
Release date:2015-08-19
Identifier:(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-4-{[(R)-hydroxy{[(2R,3R,4S,5S)-2,4,5-trihydroxytetrahydro-2H-pyran-3-yl]oxy}phosphoryl]oxy}-2-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydrofuran-3-yl benzoate (non-preferred name)
4UC
4UC
Name:N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
Formula:C26 H23 N3 O5 S
SMILES:c4(ccc(NC(c3c1ccccc1nc(c2ccc(OCC)cc2)c3)=O)cc4)S(=O)(=O)NC(=O)C
InChi:InChI=1S/C26H23N3O5S/c1-3-34-20-12-8-18(9-13-20)25-16-23(22-6-4-5-7-24(22)28-25)26(31)27-19-10-14-21(15-11-19)35(32,33)29-17(2)30/h4-16H,3H2,1-2H3,(H,27,31)(H,29,30)
Definition date:2015-05-28
Last modified:2015-08-14
Release date:2015-08-19
Identifier:N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
4HS
4HS
Name:5-bromopyridin-2(1H)-one
Formula:C5 H4 Br N O
SMILES:C=1NC(=O)C=CC=1Br
InChi:InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
Definition date:2015-03-19
Last modified:2015-08-14
Release date:2015-08-19
Identifier:5-bromopyridin-2(1H)-one
YEJ
YEJ
Name:8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one
Formula:C20 H28 N4 O4 S
SMILES:CC1=Cc2ccnc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c2NC1=O
InChi:InChI=1S/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/m1/s1
Definition date:2015-07-11
Last modified:2015-08-07
Release date:2015-08-12
Identifier:8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one
WM3
WM3
Name:benzenesulfonohydrazide
Formula:C6 H8 N2 O2 S
SMILES:O=S(=O)(NN)c1ccccc1
InChi:InChI=1S/C6H8N2O2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H,7H2
Definition date:2013-10-16
Last modified:2015-08-07
Release date:2015-08-12
Identifier:benzenesulfonohydrazide
WM4
WM4
Name:benzohydrazide
Formula:C7 H8 N2 O
SMILES:O=C(NN)c1ccccc1
InChi:InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)
Definition date:2013-10-16
Last modified:2015-08-07
Release date:2015-08-12
Identifier:benzohydrazide
3WK
3WK
Name:4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one
Formula:C13 H11 N5 O
SMILES:O=C1c2c(ncnc2N=CC1)Nc3ccc(N)cc3
InChi:InChI=1S/C13H11N5O/c14-8-1-3-9(4-2-8)18-13-11-10(19)5-6-15-12(11)16-7-17-13/h1-4,6-7H,5,14H2,(H,16,17,18)
Definition date:2014-11-26
Last modified:2015-08-07
Release date:2015-08-12
Identifier:4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one
TT4
TT4
Name:1-phenyl-1H-1,2,4-triazole-3,5-diamine
Formula:C8 H9 N5
SMILES:n1c(N)n(nc1N)c2ccccc2
InChi:InChI=1S/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)
Definition date:2015-01-15
Last modified:2015-08-07
Release date:2015-08-12
Identifier:1-phenyl-1H-1,2,4-triazole-3,5-diamine
40K
40K
Name:[(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
Formula:C16 H11 Cl N4 O2 S2
SMILES:Clc4ccc(C1=Nn2c(nnc2SC1CC(=O)O)c3sccc3)cc4
InChi:InChI=1S/C16H11ClN4O2S2/c17-10-5-3-9(4-6-10)14-12(8-13(22)23)25-16-19-18-15(21(16)20-14)11-2-1-7-24-11/h1-7,12H,8H2,(H,22,23)/t12-/m0/s1
Definition date:2015-01-05
Last modified:2015-08-07
Release date:2015-08-12
Identifier:[(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
WCA
WCA
Name:p-coumaroyl-CoA
Formula:C30 H42 N7 O18 P3 S
SMILES:c12n(cnc1c(ncn2)N)C4OC(COP(OP(OCC(C(C(NCCC(NCCSC(C=Cc3ccc(cc3)O)=O)=O)=O)O)(C)C)(O)=O)(=O)O)C(OP(O)(O)=O)C4O
InChi:InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1
Definition date:2015-07-31
Last modified:2015-08-07
Release date:2015-08-12
Identifier:S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-3-(4-hydroxyphenyl)prop-2-enethioate (non-preferred name)
42A
42A
Name:1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
Formula:C8 H5 N3
SMILES:N#Cc2c1cccnc1nc2
InChi:InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11)
Definition date:2015-01-19
Last modified:2015-08-07
Release date:2015-08-12
Identifier:1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
43V
43V
Name:N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
Formula:C25 H20 Cl2 N2 O3 S2
SMILES:O=C(Nc2nc(c1cc(Cl)ccc1Cl)c(s2)c3ccccc3)Cc4ccc(cc4)S(=O)(=O)CC
InChi:InChI=1S/C25H20Cl2N2O3S2/c1-2-34(31,32)19-11-8-16(9-12-19)14-22(30)28-25-29-23(20-15-18(26)10-13-21(20)27)24(33-25)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,28,29,30)
Definition date:2015-02-03
Last modified:2015-08-07
Release date:2015-08-12
Identifier:N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
YD3
YD3
Name:8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one
Formula:C27 H34 N4 O4 S
SMILES:Cc1cncc(c1)c2ccc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
InChi:InChI=1S/C27H34N4O4S/c1-17-11-20(14-29-13-17)21-3-4-24(26-22(21)12-18(2)27(32)31-26)30-23-5-8-28-15-25(23)35-16-19-6-9-36(33,34)10-7-19/h3-4,11-14,19,23,25,28,30H,5-10,15-16H2,1-2H3,(H,31,32)/t23-,25-/m1/s1
Definition date:2015-07-11
Last modified:2015-08-07
Release date:2015-08-12
Identifier:8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one
467
467
Name:N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide
Formula:C17 H15 Cl F4 N6 O
SMILES:Fc1c(nc(nc1)c3c2cc(Cl)cnc2nc3)NC(C)(C)C(NCC(F)(F)F)=O
InChi:InChI=1S/C17H15ClF4N6O/c1-16(2,15(29)26-7-17(20,21)22)28-14-11(19)6-25-13(27-14)10-5-24-12-9(10)3-8(18)4-23-12/h3-6H,7H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28)
Definition date:2015-03-20
Last modified:2015-08-07
Release date:2015-08-12
Identifier:N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide
50N
50N
Name:(1S)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-5-O-phosphono-D-ribitol
Formula:C10 H14 N3 O10 P
SMILES:P(O)(OCC1OC(C(C1O)O)c2c(O)nc(c(c2)[N+]([O-])=O)N)(O)=O
InChi:InChI=1S/C10H14N3O10P/c11-9-4(13(17)18)1-3(10(16)12-9)8-7(15)6(14)5(23-8)2-22-24(19,20)21/h1,5-8,14-15H,2H2,(H3,11,12,16)(H2,19,20,21)/t5-,6-,7-,8+/m1/s1
Definition date:2015-07-08
Last modified:2015-08-07
Release date:2015-08-12
Identifier:(1S)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-5-O-phosphono-D-ribitol
51D
51D
Name:3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile
Formula:C14 H7 Cl F N5
SMILES:c1(c(cc(cc1Cl)C#N)c2ncnc(c2)n3cccn3)F
InChi:InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H
Definition date:2015-07-09
Last modified:2015-08-07
Release date:2015-08-12
Identifier:3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile
51E
51E
Name:3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile
Formula:C16 H8 Cl F N4
SMILES:c1c(cc(cc1Cl)C#N)c2ncnc(c2)c3ccc(cn3)F
InChi:InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
Definition date:2015-07-09
Last modified:2015-08-07
Release date:2015-08-12
Identifier:3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile
53K
53K
Name:2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol
Formula:C22 H19 N3 O2
SMILES:n2(cc(c1ccccc1)nn2)Cc3ccc(c(c3)O)Oc4ccccc4C
InChi:InChI=1S/C22H19N3O2/c1-16-7-5-6-10-21(16)27-22-12-11-17(13-20(22)26)14-25-15-19(23-24-25)18-8-3-2-4-9-18/h2-13,15,26H,14H2,1H3
Definition date:2015-07-21
Last modified:2015-08-07
Release date:2015-08-12
Identifier:2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol
54O
54O
Name:3-hydroxypropane-1-sulfonic acid
Formula:C3 H8 O4 S
SMILES:C(CS(=O)(O)=O)CO
InChi:InChI=1S/C3H8O4S/c4-2-1-3-8(5,6)7/h4H,1-3H2,(H,5,6,7)
Definition date:2015-07-23
Last modified:2015-08-07
Release date:2015-08-12
Identifier:3-hydroxypropane-1-sulfonic acid
56H
56H
Name:N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide
Formula:C17 H24 N4 O2 S2
SMILES:C(Nc2ncc(SCc1oc(cn1)C(C)(C)C)s2)(C3CCNCC3)=O
InChi:InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
Definition date:2015-08-04
Last modified:2015-08-07
Release date:2015-08-12
Identifier:N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide
31D
31D
Name:4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
Formula:C25 H24 N2 O4
SMILES:O=C(Nc2ccccc2C(=O)Nc1ccc(C(=O)O)cc1)c3ccc(cc3)C(C)(C)C
InChi:InChI=1S/C25H24N2O4/c1-25(2,3)18-12-8-16(9-13-18)22(28)27-21-7-5-4-6-20(21)23(29)26-19-14-10-17(11-15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
Definition date:2014-05-16
Last modified:2015-08-07
Release date:2015-08-12
Identifier:4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
37V
37V
Name:{2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
Formula:C17 H13 F N2 O4 S
SMILES:O=C(O)COc1cc(F)ccc1C(=O)NCc2nc3ccccc3s2
InChi:InChI=1S/C17H13FN2O4S/c18-10-5-6-11(13(7-10)24-9-16(21)22)17(23)19-8-15-20-12-3-1-2-4-14(12)25-15/h1-7H,8-9H2,(H,19,23)(H,21,22)
Definition date:2014-07-01
Last modified:2015-08-07
Release date:2015-08-12
Identifier:{2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
P31
P31
Name:5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine
Formula:C20 H15 Cl F3 N5
SMILES:FC(F)(F)c1ncc(cc1)CNc2ncc(cc2)Cc4c3cc(Cl)cnc3nc4
InChi:InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
Definition date:2014-09-03
Last modified:2015-08-07
Release date:2015-08-12
Identifier:5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine

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