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4K0
4K0
Name:4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile
Formula:C19 H12 N8
SMILES:N#Cc5ccc(c1nn2c(nnc2nc1)Cc4c3cccnc3nc4)cc5
InChi:InChI=1S/C19H12N8/c20-9-12-3-5-13(6-4-12)16-11-23-19-25-24-17(27(19)26-16)8-14-10-22-18-15(14)2-1-7-21-18/h1-7,10-11H,8H2,(H,21,22)
Definition date:2012-03-27
Last modified:2014-09-05
Release date:2012-09-21
Identifier:4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzonitrile
FWF
FWF
Name:N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropane-2-sulfonamide
Formula:C24 H36 N2 O4 S2
SMILES:O=S(=O)(NCC(c2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2)C)C(C)C
InChi:InChI=1S/C24H36N2O4S2/c1-17(2)31(27,28)25-15-19(5)21-7-11-23(12-8-21)24-13-9-22(10-14-24)20(6)16-26-32(29,30)18(3)4/h7-14,17-20,25-26H,15-16H2,1-6H3/t19-,20-/m0/s1
Definition date:2014-07-16
Last modified:2014-09-05
Release date:2014-08-13
Identifier:N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropane-2-sulfonamide
FYM
FYM
Name:2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid
Formula:C27 H28 N2 O7
SMILES:O=C(O)c1c(OC)cccc1CN(C)Cc2c(cc3OCOc3c2)C(=O)NCc4ccc(OC)cc4
InChi:InChI=1S/C27H28N2O7/c1-29(14-18-5-4-6-22(34-3)25(18)27(31)32)15-19-11-23-24(36-16-35-23)12-21(19)26(30)28-13-17-7-9-20(33-2)10-8-17/h4-12H,13-16H2,1-3H3,(H,28,30)(H,31,32)
Definition date:2013-12-22
Last modified:2014-09-05
Release date:2014-01-08
Identifier:2-methoxy-6-{[({6-[(4-methoxybenzyl)carbamoyl]-1,3-benzodioxol-5-yl}methyl)(methyl)amino]methyl}benzoic acid
FYZ
FYZ
Name:(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol
Formula:C21 H22 O6
SMILES:C(#Cc2ccc(c1ccccc1)cc2)COC3OC(C(O)C(O)C3O)CO
InChi:InChI=1S/C21H22O6/c22-13-17-18(23)19(24)20(25)21(27-17)26-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-3,6-11,17-25H,12-13H2/t17-,18-,19+,20+,21+/m1/s1
Definition date:2012-06-18
Last modified:2014-09-05
Identifier:3-(biphenyl-4-yl)prop-2-yn-1-yl alpha-D-mannopyranoside
G0T
G0T
Name:(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C30 H32 N2 O8
SMILES:O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
InChi:InChI=1S/C30H32N2O8/c1-32(16-20-5-3-4-6-24(20)29(35)31-15-19-7-10-22(38-2)11-8-19)17-21-9-13-25-28(27(21)30(36)37)39-18-23(40-25)12-14-26(33)34/h3-11,13,23H,12,14-18H2,1-2H3,(H,31,35)(H,33,34)(H,36,37)/t23-/m0/s1
Definition date:2013-11-13
Last modified:2014-09-05
Release date:2013-11-20
Identifier:(2S)-2-(2-carboxyethyl)-6-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
G18
G18
Name:4H-thieno[2,3-c]isoquinolin-5-one
Formula:C11 H7 N O S
SMILES:O=C2c3c(c1c(scc1)N2)cccc3
InChi:InChI=1S/C11H7NOS/c13-10-8-4-2-1-3-7(8)9-5-6-14-11(9)12-10/h1-6H,(H,12,13)
Definition date:2012-05-29
Last modified:2014-09-05
Identifier:thieno[2,3-c]isoquinolin-5(4H)-one
27F
27F
Name:4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE
Formula:C15 H9 N3 O
SMILES:N#Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChi:InChI=1S/C15H9N3O/c16-9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,(H,17,18,19)
Definition date:2013-06-20
Last modified:2014-09-05
Release date:2013-10-30
Identifier:4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzonitrile
2A8
2A8
Name:2-AMINO-PHENYLAMINO-DIBENZOSUBERONE
Formula:C21 H18 N2 O
SMILES:O=C3c2c(cc(Nc1ccccc1N)cc2)CCc4c3cccc4
InChi:InChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-8,11-13,23H,9-10,22H2
Definition date:2011-08-18
Last modified:2014-09-05
Identifier:2-[(2-aminophenyl)amino]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
2B4
2B4
Name:2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID
Formula:C9 H7 Br O5
SMILES:Brc1ccc(OC(C(=O)O)C(=O)O)cc1
InChi:InChI=1S/C9H7BrO5/c10-5-1-3-6(4-2-5)15-7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)
Definition date:2012-02-16
Last modified:2014-09-05
Identifier:(4-bromophenoxy)propanedioic acid
2B8
2B8
Name:(5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid
Formula:C14 H23 N3 O2
SMILES:O=C(O)C2(CCc1c(ncn1CCC)C2)CCCN
InChi:InChI=1S/C14H23N3O2/c1-2-8-17-10-16-11-9-14(13(18)19,5-3-7-15)6-4-12(11)17/h10H,2-9,15H2,1H3,(H,18,19)/t14-/m1/s1
Definition date:2014-03-19
Last modified:2014-09-05
Release date:2014-08-13
Identifier:(5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid
2E2
2E2
Name:1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-deoxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:C18 H19 N2 O10 P
SMILES:O=C(O)c1ccc(cc1)C3(OCC4OC(N2C=C(C(=O)NC2=O)C)CC4O3)P(=O)(O)O
InChi:InChI=1S/C18H19N2O10P/c1-9-7-20(17(24)19-15(9)21)14-6-12-13(29-14)8-28-18(30-12,31(25,26)27)11-4-2-10(3-5-11)16(22)23/h2-5,7,12-14H,6,8H2,1H3,(H,22,23)(H,19,21,24)(H2,25,26,27)/t12-,13-,14-,18-/m1/s1
Definition date:2013-09-26
Last modified:2014-09-05
Release date:2014-09-10
Identifier:1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-deoxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
2F6
2F6
Name:1',3'-dimethyl-1H,1'H-3,4'-bipyrazole
Formula:C8 H10 N4
SMILES:n1n(cc(c1C)c2nncc2)C
InChi:InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)
Definition date:2014-03-20
Last modified:2014-09-05
Release date:2014-06-25
Identifier:1',3'-dimethyl-1H,1'H-3,4'-bipyrazole
2GN
2GN
Name:N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide
Formula:C27 H24 Cl2 N8 O4 S2
SMILES:O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc6ccc(c5nnnn5)cc6
InChi:InChI=1S/C27H24Cl2N8O4S2/c28-21-12-22(29)24(43(39,40)37-7-9-41-10-8-37)11-19(21)26(38)31-27-20(13-30)18-5-6-36(15-23(18)42-27)14-16-1-3-17(4-2-16)25-32-34-35-33-25/h1-4,11-12H,5-10,14-15H2,(H,31,38)(H,32,33,34,35)
Definition date:2013-02-05
Last modified:2014-09-05
Release date:2013-07-03
Identifier:2,4-dichloro-N-{3-cyano-6-[4-(2H-tetrazol-5-yl)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-5-(morpholin-4-ylsulfonyl)benzamide
2JE
2JE
Name:S-(2-aminoethyl) 1H-imidazole-4-carbothioate
Formula:C6 H9 N3 O S
SMILES:O=C(SCCN)c1ncnc1
InChi:InChI=1S/C6H9N3OS/c7-1-2-11-6(10)5-3-8-4-9-5/h3-4H,1-2,7H2,(H,8,9)
Definition date:2014-04-03
Last modified:2014-09-05
Release date:2014-07-23
Identifier:S-(2-aminoethyl) 1H-imidazole-4-carbothioate
2JW
2JW
Name:1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:C17 H18 N3 O10 P
SMILES:[O-][N+](=O)c1ccc(cc1)C3(OCC4OC(N2C=C(C(=O)NC2=O)C)CC4O3)P(=O)(O)O
InChi:InChI=1S/C17H18N3O10P/c1-9-7-19(16(22)18-15(9)21)14-6-12-13(29-14)8-28-17(30-12,31(25,26)27)10-2-4-11(5-3-10)20(23)24/h2-5,7,12-14H,6,8H2,1H3,(H,18,21,22)(H2,25,26,27)/t12-,13-,14-,17-/m1/s1
Definition date:2013-11-12
Last modified:2014-09-05
Release date:2014-09-10
Identifier:1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
2K0
2K0
Name:[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
Formula:C23 H22 Cl N5 O2
SMILES:Clc1ccc(cc1C(=O)c5c4cc(c2cn(nc2)C3CCNCC3)cnc4nc5)CO
InChi:InChI=1S/C23H22ClN5O2/c24-21-2-1-14(13-30)7-19(21)22(31)20-11-27-23-18(20)8-15(9-26-23)16-10-28-29(12-16)17-3-5-25-6-4-17/h1-2,7-12,17,25,30H,3-6,13H2,(H,26,27)
Definition date:2014-04-07
Last modified:2014-09-05
Release date:2014-09-10
Identifier:[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
2KO
2KO
Name:2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
Formula:C45 H61 N5 O12
SMILES:O=C(OCCOCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45
InChi:InChI=1S/C45H61N5O12/c1-5-48(6-2)31-13-15-35-37(25-31)61-38-26-32(49(7-3)8-4)14-16-36(38)40(35)33-11-9-10-12-34(33)44(55)59-24-23-58-22-21-57-20-19-56-18-17-50-27-30(46-47-50)29-60-45-43(54)42(53)41(52)39(28-51)62-45/h9-16,25-27,39-43,45,51-54H,5-8,17-24,28-29H2,1-4H3/t39-,41-,42+,43+,45+/m1/s1
Definition date:2014-04-08
Last modified:2014-09-05
Release date:2014-08-27
Identifier:2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
2KR
2KR
Name:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
Formula:C19 H17 N5 O
SMILES:n1cccc2nc(OC)n(c12)c4ccc(Nc3ncc(cc3)C)cc4
InChi:InChI=1S/C19H17N5O/c1-13-5-10-17(21-12-13)22-14-6-8-15(9-7-14)24-18-16(4-3-11-20-18)23-19(24)25-2/h3-12H,1-2H3,(H,21,22)
Definition date:2014-04-09
Last modified:2014-09-05
Release date:2014-07-23
Identifier:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
2L7
2L7
Name:4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine
Formula:C13 H17 Br N2 O3
SMILES:O=C(Nc1ccc(cc1)CC(C(=O)O)N)C(Br)(C)C
InChi:InChI=1S/C13H17BrN2O3/c1-13(2,14)12(19)16-9-5-3-8(4-6-9)7-10(15)11(17)18/h3-6,10H,7,15H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1
Definition date:2014-04-15
Last modified:2014-09-05
Release date:2014-07-23
Identifier:4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine
GFB
GFB
Name:GUANOSINE-5'-DIPHOSPHATE-BETA-L-FUCOPYRANOSE
Formula:C16 H25 N5 O15 P2
SMILES:O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)C)O)O)N
InChi:InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1
Definition date:2011-08-17
Last modified:2014-09-05
Identifier:[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
GHE
GHE
Name:(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxidanylidene-hexanoyl]pyrrolidine-2-carboxylic acid
Formula:C16 H24 N2 O6
SMILES:O=C(N1C(C(=O)O)CCC1)CCCCC(=O)N2C(C(=O)O)CCC2
InChi:InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1
Definition date:2012-05-29
Last modified:2014-09-05
Release date:2013-06-19
Identifier:(2R,2'R)-1,1'-(1,6-dioxohexane-1,6-diyl)dipyrrolidine-2-carboxylic acid (non-preferred name)
GMF
GMF
Name:2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanidine
Formula:C20 H20 N4 O
SMILES:O(c1cccc(c1)c2cccc(c2)C(NC(=[N@H])N)c3ccncc3)C
InChi:InChI=1S/C20H20N4O/c1-25-18-7-3-5-16(13-18)15-4-2-6-17(12-15)19(24-20(21)22)14-8-10-23-11-9-14/h2-13,19H,1H3,(H4,21,22,24)/t19-/m1/s1
Definition date:2012-07-04
Last modified:2014-09-05
Release date:2013-07-24
Identifier:1-[(S)-(3'-methoxybiphenyl-3-yl)(pyridin-4-yl)methyl]guanidine
GMK
GMK
Name:(3-Deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(3-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide
Formula:C28 H36 N2 O15 S2
SMILES:O=S(=O)(O)OC4C(NC(=O)c1cccc(OC)c1)C(O)C(OC4SC3OC(CO)C(O)C(NC(=O)c2cccc(OC)c2)C3O)CO
InChi:InChI=1S/C28H36N2O15S2/c1-41-15-7-3-5-13(9-15)25(36)29-19-21(33)17(11-31)43-27(23(19)35)46-28-24(45-47(38,39)40)20(22(34)18(12-32)44-28)30-26(37)14-6-4-8-16(10-14)42-2/h3-10,17-24,27-28,31-35H,11-12H2,1-2H3,(H,29,36)(H,30,37)(H,38,39,40)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1
Definition date:2013-05-03
Last modified:2014-09-05
Release date:2014-05-21
Identifier:3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-2-O-sulfo-1-thio-beta-D-galactopyranoside
GMV
GMV
Name:GUANOSINE-5'-PHOSPHOVANADATE
Formula:C10 H17 N5 O12 P V
SMILES:O=P(O[V](O)(O)(O)O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:InChI=1S/C10H14N5O8P.4H2O.V/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21
Definition date:2013-06-04
Last modified:2014-09-05
Release date:2013-07-17
Identifier:vanadium(5+) hydroxide 5'-O-[(R)-hydroxyphosphinato]guanosine (1:4:1)
GSY
GSY
Name:7-(2-HYDROXYETHYL)-8-MERCAPTOGUANINE
Formula:C7 H9 N5 O2 S
SMILES:O=C1c2c(N=C(N1)N)nc(S)n2CCO
InChi:InChI=1S/C7H9N5O2S/c8-6-9-4-3(5(14)11-6)12(1-2-13)7(15)10-4/h13H,1-2H2,(H4,8,9,10,11,14,15)
Definition date:2011-12-22
Last modified:2014-09-05
Release date:2013-01-11
Identifier:2-amino-7-(2-hydroxyethyl)-8-sulfanyl-1,7-dihydro-6H-purin-6-one

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