 | | O32 | | Name: | (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one | | Formula: | C22 H21 N5 O2 | | SMILES: | C[CH](Oc1cc(cc2ncccc12)c3ccc4nnc(C)n4c3)[CH]5CNC(=O)C5 | | InChi: | InChI=1S/C22H21N5O2/c1-13(17-10-22(28)24-11-17)29-20-9-16(8-19-18(20)4-3-7-23-19)15-5-6-21-26-25-14(2)27(21)12-15/h3-9,12-13,17H,10-11H2,1-2H3,(H,24,28)/t13-,17-/m1/s1 | | Definition date: | 2020-01-21 | | Last modified: | 2020-07-03 | | Release date: | 2020-07-08 | | Identifier: | (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one |
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 | | O7N | | Name: | 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine | | Formula: | C30 H50 N10 O5 | | SMILES: | NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2 | | InChi: | InChI=1S/C30H50N10O5/c31-13-4-1-10-22-27(43)35-15-6-3-12-23(40-30(33)34)28(44)37-19-26(42)36-18-21-9-7-8-20(16-21)17-25(41)38-24(29(45)39-22)11-2-5-14-32/h7-9,16,22-24H,1-6,10-15,17-19,31-32H2,(H,35,43)(H,36,42)(H,37,44)(H,38,41)(H,39,45)(H4,33,34,40)/t22-,23+,24-/m0/s1 | | Definition date: | 2020-02-18 | | Last modified: | 2020-07-03 | | Release date: | 2020-07-08 | | Identifier: | 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine |
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 | | EXR | | Name: | (2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid | | Formula: | C11 H11 N O2 S | | SMILES: | N[CH](Cc1csc2ccccc12)C(O)=O | | InChi: | InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m1/s1 | | Synonyms: | 3-(3-Benzothienyl)-D-alanine | | Definition date: | 2020-02-17 | | Last modified: | 2020-07-03 | | Release date: | 2020-07-08 | | Identifier: | (2~{R})-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid |
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 | | OK8 | | Name: | (2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car
bonylamino]butanedioic acid | | Formula: | C13 H19 N4 O12 P | | SMILES: | Nc1n(cnc1C(=O)N[CH](CC(O)=O)C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O | | InChi: | InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1 | | Synonyms: | SAICAR | | Definition date: | 2020-03-17 | | Last modified: | 2020-07-03 | | Release date: | 2020-07-08 | | Identifier: | (2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbonylamino]butanedioic acid |
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 | | GXV | | Name: | L-glyceraldehyde | | Formula: | C3 H6 O3 | | SMILES: | OCC(O)C=O | | InChi: | InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1 | | Synonyms: | Glyceraldehyde | | Definition date: | 2014-03-18 | | Last modified: | 2020-06-29 | | Release date: | 2014-12-03 | | Identifier: | (2S)-2,3-dihydroxypropanal |
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 | | 3GR | | Name: | D-Glyceraldehyde | | Formula: | C3 H6 O3 | | SMILES: | C(O)C(O)C=O | | InChi: | InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1 | | Synonyms: | GLYCERALDEHYDE | | Definition date: | 2004-07-19 | | Last modified: | 2020-06-29 | | Identifier: | (2R)-2,3-dihydroxypropanal |
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 | | 2HA | | Name: | Dihydroxyacetone | | Formula: | C3 H6 O3 | | SMILES: | O=C(CO)CO | | InChi: | InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 | | Definition date: | 2003-07-15 | | Last modified: | 2020-06-29 | | Identifier: | 1,3-dihydroxypropan-2-one |
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 | | 5LQ | | Name: | 5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine | | Formula: | C17 H22 Cl N3 O3 S | | SMILES: | CC1=C(c2cccc(Cl)c2)[S](=O)(=O)N=C1NCCCN3CCOCC3 | | InChi: | InChI=1S/C17H22ClN3O3S/c1-13-16(14-4-2-5-15(18)12-14)25(22,23)20-17(13)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12H,3,6-11H2,1H3,(H,19,20) | | Definition date: | 2015-10-20 | | Last modified: | 2020-06-27 | | Release date: | 2016-03-30 | | Identifier: | 5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine |
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 | | 5QT | | Name: | 2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate | | Formula: | C10 H16 N4 O3 S | | SMILES: | CC(C)(C)COC(=O)CNC1=NNC(=O)NC1=S | | InChi: | InChI=1S/C10H16N4O3S/c1-10(2,3)5-17-6(15)4-11-7-8(18)12-9(16)14-13-7/h4-5H2,1-3H3,(H,11,13)(H2,12,14,16,18) | | Definition date: | 2015-11-11 | | Last modified: | 2020-06-27 | | Release date: | 2016-04-20 | | Identifier: | 2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate |
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 | | ZH2 | | Name: | 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide | | Formula: | C21 H19 N3 O4 | | SMILES: | c2c(C(NC(C(O)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2 | | InChi: | InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1 | | Definition date: | 2010-12-06 | | Last modified: | 2020-06-27 | | Release date: | 2015-09-23 | | Identifier: | 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide |
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 | | DUM | | Name: | DUMMY ATOMS | | Formula: | X | | SMILES: | * | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-27 |
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 | | 94W | | Name: | 6-methoxy-1,3-benzothiazol-2-amine | | Formula: | C8 H8 N2 O S | | SMILES: | n1c2ccc(OC)cc2sc1N | | InChi: | InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10) | | Definition date: | 2014-06-12 | | Last modified: | 2020-06-27 | | Release date: | 2014-11-05 | | Identifier: | 6-methoxy-1,3-benzothiazol-2-amine |
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 | | JR9 | | Name: | N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine | | Formula: | C21 H18 Br N5 O2 | | SMILES: | Brc1c(cc2OCOc2c1)Cc4nc5c(nccn5c4NCc3ccccc3)N | | InChi: | InChI=1S/C21H18BrN5O2/c22-15-10-18-17(28-12-29-18)9-14(15)8-16-20(25-11-13-4-2-1-3-5-13)27-7-6-24-19(23)21(27)26-16/h1-7,9-10,25H,8,11-12H2,(H2,23,24) | | Definition date: | 2014-08-26 | | Last modified: | 2020-06-27 | | Release date: | 2014-11-05 | | Identifier: | N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine |
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 | | 33C | | Name: | 4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide | | Formula: | C25 H21 N3 O3 | | SMILES: | O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)C6C4CC(CC4)C6C5=O | | InChi: | InChI=1S/C25H21N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-5,8-12,16-17,20-21H,6-7,13H2,(H,27,29)/t16-,17+,20-,21+ | | Definition date: | 2014-06-06 | | Last modified: | 2020-06-27 | | Release date: | 2014-11-05 | | Identifier: | 4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide |
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 | | 3GJ | | Name: | N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide | | Formula: | C19 H17 Cl2 N3 O4 | | SMILES: | Clc1cncc(Cl)c1NC(=O)c3cc(OCc2onc(c2)CC)c(OC)cc3 | | InChi: | InChI=1S/C19H17Cl2N3O4/c1-3-12-7-13(28-24-12)10-27-17-6-11(4-5-16(17)26-2)19(25)23-18-14(20)8-22-9-15(18)21/h4-9H,3,10H2,1-2H3,(H,22,23,25) | | Definition date: | 2014-08-15 | | Last modified: | 2020-06-27 | | Release date: | 2014-11-05 | | Identifier: | N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide |
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 | | 3KO | | Name: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one | | Formula: | C24 H40 N4 O2 | | SMILES: | O=C(N3CCC(CC1(C(=O)N(C(=[N@H])N1)C)CCC2CCCCC2)C3)CC4CCCC4 | | InChi: | InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1 | | Definition date: | 2014-09-05 | | Last modified: | 2020-06-27 | | Release date: | 2014-11-05 | | Identifier: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one |
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 | | 3KU | | Name: | N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide | | Formula: | C25 H37 N5 O2 | | SMILES: | O=C1N(C(=[N@H])NC1(CC3CCCC(NC(=O)c2ccncc2)C3)CCC4CCCCC4)C | | InChi: | InChI=1S/C25H37N5O2/c1-30-23(32)25(29-24(30)26,13-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)28-22(31)20-11-14-27-15-12-20/h11-12,14-15,18-19,21H,2-10,13,16-17H2,1H3,(H2,26,29)(H,28,31)/t19-,21+,25+/m0/s1 | | Definition date: | 2014-09-08 | | Last modified: | 2020-06-27 | | Release date: | 2014-11-05 | | Identifier: | N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide |
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 | | 3KW | | Name: | (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one | | Formula: | C28 H39 N5 O | | SMILES: | O=C1N(C(=[N@H])NC1(CC4CCCC(Nc2nc3c(cc2)cccc3)C4)CCC5CCCCC5)C | | InChi: | InChI=1S/C28H39N5O/c1-33-26(34)28(32-27(33)29,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)30-25-15-14-22-11-5-6-13-24(22)31-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,29,32)(H,30,31)/t21-,23+,28+/m0/s1 | | Definition date: | 2014-09-08 | | Last modified: | 2020-06-27 | | Release date: | 2014-11-05 | | Identifier: | (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one |
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 | | 3YE | | Name: | (S)-2-(8-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanamido)pentanedioic acid | | Formula: | C19 H27 N5 O6 | | SMILES: | N1=C(NC(=O)c2cc(nc12)CCCCCCCC(NC(C(O)=O)CCC(=O)O)=O)N | | InChi: | InChI=1S/C19H27N5O6/c20-19-23-16-12(17(28)24-19)10-11(21-16)6-4-2-1-3-5-7-14(25)22-13(18(29)30)8-9-15(26)27/h10,13H,1-9H2,(H,22,25)(H,26,27)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1 | | Definition date: | 2014-12-10 | | Last modified: | 2020-06-27 | | Release date: | 2016-04-20 | | Identifier: | N-[8-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanoyl]-L-glutamic acid |
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 | | 56B | | Name: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one | | Formula: | C17 H24 N5 O10 P | | SMILES: | n2(cc(CNC1C(O)C(O)C=C1)c3c2N=C(N)NC3=O)C4C(O)C(O)C(O4)COP(=O)(O)O | | InChi: | InChI=1S/C17H24N5O10P/c18-17-20-14-10(15(27)21-17)6(3-19-7-1-2-8(23)11(7)24)4-22(14)16-13(26)12(25)9(32-16)5-31-33(28,29)30/h1-2,4,7-9,11-13,16,19,23-26H,3,5H2,(H2,28,29,30)(H3,18,20,21,27)/t7-,8-,9+,11+,12+,13+,16+/m0/s1 | | Definition date: | 2015-08-03 | | Last modified: | 2020-06-27 | | Release date: | 2016-09-28 | | Identifier: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
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 | | 59M | | Name: | 4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine | | Formula: | C15 H14 F4 N6 S2 | | SMILES: | c14c(c(ncn1)N2CCN(CC2)c3sc(nn3)CF)cc(CC(F)(F)F)s4 | | InChi: | InChI=1S/C15H14F4N6S2/c16-7-11-22-23-14(27-11)25-3-1-24(2-4-25)12-10-5-9(6-15(17,18)19)26-13(10)21-8-20-12/h5,8H,1-4,6-7H2 | | Definition date: | 2015-08-27 | | Last modified: | 2020-06-27 | | Release date: | 2015-09-09 | | Identifier: | 4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine |
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 | | 5AR | | Name: | (2S)-2-amino-4-[5-(4-aminobutyl)-1,3,4-oxadiazol-2-yl]butanoic acid | | Formula: | C10 H18 N4 O3 | | SMILES: | O=C(C(N)CCc1nnc(o1)CCCCN)O | | InChi: | InChI=1S/C10H18N4O3/c11-6-2-1-3-8-13-14-9(17-8)5-4-7(12)10(15)16/h7H,1-6,11-12H2,(H,15,16)/t7-/m0/s1 | | Definition date: | 2015-08-31 | | Last modified: | 2020-06-27 | | Release date: | 2016-02-10 | | Identifier: | (2S)-2-amino-4-[5-(4-aminobutyl)-1,3,4-oxadiazol-2-yl]butanoic acid |
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 | | 5FT | | Name: | phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide | | Formula: | C26 H24 O6 S2 | | SMILES: | Cc1cc(ccc1O)C3=C(c2ccc(c(c2)C)O)C4S(C3CC4S(=O)(=O)Oc5ccccc5)=O | | InChi: | InChI=1S/C26H24O6S2/c1-15-12-17(8-10-20(15)27)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)18-9-11-21(28)16(2)13-18/h3-13,22-23,26-28H,14H2,1-2H3/t22-,23-,26+,33-/m0/s1 | | Definition date: | 2015-09-22 | | Last modified: | 2020-06-27 | | Release date: | 2016-05-04 | | Identifier: | phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide |
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 | | 5FV | | Name: | phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide | | Formula: | C26 H24 O6 S2 | | SMILES: | Cc1cc(O)ccc1C3=C(c2ccc(O)cc2C)C4S(=O)C3CC4S(=O)(=O)Oc5ccccc5 | | InChi: | InChI=1S/C26H24O6S2/c1-15-12-17(27)8-10-20(15)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)21-11-9-18(28)13-16(21)2/h3-13,22-23,26-28H,14H2,1-2H3/t22-,23-,26+,33-/m0/s1 | | Definition date: | 2015-09-22 | | Last modified: | 2020-06-27 | | Release date: | 2016-05-04 | | Identifier: | phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide |
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 | | 5FY | | Name: | 4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide | | Formula: | C26 H24 O7 S2 | | SMILES: | Cc1cc(O)ccc1C3=C(c2c(cc(cc2)O)C)C4S(C3CC4S(=O)(=O)Oc5ccc(O)cc5)=O | | InChi: | InChI=1S/C26H24O7S2/c1-14-11-17(28)5-9-20(14)24-22-13-23(35(31,32)33-19-7-3-16(27)4-8-19)26(34(22)30)25(24)21-10-6-18(29)12-15(21)2/h3-12,22-23,26-29H,13H2,1-2H3/t22-,23-,26+,34-/m0/s1 | | Definition date: | 2015-09-22 | | Last modified: | 2020-06-27 | | Release date: | 2016-05-04 | | Identifier: | 4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide |
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