| V3J | Name: | (4,7-dihydro-2H-1lambda~4~,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone | Formula: | C11 H11 N3 O2 S | SMILES: | C3N(C(c2ccc1c(nns1)c2)=O)CCOC3 | InChi: | InChI=1S/C11H11N3O2S/c15-11(14-3-5-16-6-4-14)8-1-2-10-9(7-8)12-13-17-10/h1-2,7H,3-6H2 | Definition date: | 2020-06-19 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | (1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone |
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| S07 | Name: | 2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone | Formula: | C14 H19 N O3 | SMILES: | Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1 | InChi: | InChI=1S/C14H19NO3/c1-11-3-4-13(12(2)9-11)18-10-14(16)15-5-7-17-8-6-15/h3-4,9H,5-8,10H2,1-2H3 | Definition date: | 2020-03-03 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | 2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone |
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| S2Y | Name: | ~{N}-[(4-fluorophenyl)methyl]-4-methoxy-aniline | Formula: | C14 H14 F N O | SMILES: | COc1ccc(NCc2ccc(F)cc2)cc1 | InChi: | InChI=1S/C14H14FNO/c1-17-14-8-6-13(7-9-14)16-10-11-2-4-12(15)5-3-11/h2-9,16H,10H2,1H3 | Definition date: | 2020-03-03 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | ~{N}-[(4-fluorophenyl)methyl]-4-methoxy-aniline |
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| D6F | Name: | 4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide | Formula: | C39 H39 N4 | SMILES: | CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6 | InChi: | InChI=1S/C39H39N4/c1-4-40-25-19-34(20-26-40)31-7-13-37(14-8-31)43(38-15-9-32(10-16-38)35-21-27-41(5-2)28-22-35)39-17-11-33(12-18-39)36-23-29-42(6-3)30-24-36/h7-30H,4-6H2,1-3H3/q+3 | Synonyms: | 4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline | Definition date: | 2019-07-11 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | 4-(1-ethylpyridin-1-ium-4-yl)-~{N},~{N}-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline |
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| D4R | Name: | (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline | Formula: | C19 H21 N O3 | SMILES: | COC1=CC=C2[CH]3Cc4ccc(OC)c5O[CH]1[C]2(CCN3C)c45 | InChi: | InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 | Synonyms: | Thebaine | Definition date: | 2019-06-27 | Last modified: | 2020-06-19 | Release date: | 2020-06-24 | Identifier: | (4~{R},7~{a}~{R},12~{b}~{S})-7,9-dimethoxy-3-methyl-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline |
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| EQL | Name: | 1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid | Formula: | C14 H7 N O6 | SMILES: | OC(=O)c1ccc2C(=O)NC(=O)c3ccc(C(O)=O)c1c23 | InChi: | InChI=1S/C14H7NO6/c16-11-5-1-3-7(13(18)19)10-8(14(20)21)4-2-6(9(5)10)12(17)15-11/h1-4H,(H,18,19)(H,20,21)(H,15,16,17) | Definition date: | 2020-01-21 | Last modified: | 2020-06-19 | Release date: | 2020-06-24 | Identifier: | 1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid |
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| EQX | Name: | 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid | Formula: | C14 H14 N6 O3 | SMILES: | Cc1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1 | InChi: | InChI=1S/C14H14N6O3/c1-8-15-13-9-4-2-3-5-10(9)16-14(20(13)19-8)18-17-11(21)6-7-12(22)23/h2-5H,6-7H2,1H3,(H,16,18)(H,17,21)(H,22,23) | Definition date: | 2020-01-21 | Last modified: | 2020-06-19 | Release date: | 2020-06-24 | Identifier: | 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid |
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| ER6 | Name: | (3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid | Formula: | C17 H17 N3 O2 | SMILES: | OC(=O)[CH]1CCCN(C1)c2nc3ccccc3n4cccc24 | InChi: | InChI=1S/C17H17N3O2/c21-17(22)12-5-3-9-19(11-12)16-15-8-4-10-20(15)14-7-2-1-6-13(14)18-16/h1-2,4,6-8,10,12H,3,5,9,11H2,(H,21,22)/t12-/m1/s1 | Definition date: | 2020-01-21 | Last modified: | 2020-06-19 | Release date: | 2020-06-24 | Identifier: | (3~{R})-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid |
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| 0HW | Name: | N-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline | Formula: | C17 H26 N2 O7 | SMILES: | O=C(NC(C(=O)N1C(C(=O)O)CCC1)C(C)CC)C2OC2C(=O)OCC | InChi: | InChI=1S/C17H26N2O7/c1-4-9(3)11(15(21)19-8-6-7-10(19)16(22)23)18-14(20)12-13(26-12)17(24)25-5-2/h9-13H,4-8H2,1-3H3,(H,18,20)(H,22,23)/t9-,10-,11-,12+,13+/m0/s1 | Synonyms: | CA030 | Definition date: | 2008-11-11 | Last modified: | 2020-06-17 | Identifier: | N-{[(2R,3R)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-proline |
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| 0I5 | Name: | N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide | Formula: | C22 H32 F N3 O4 | SMILES: | O=C(NC(C(=O)NC(C(=O)CF)CCc1ccccc1)CC(C)C)N2CCOCC2 | InChi: | InChI=1S/C22H32FN3O4/c1-16(2)14-19(25-22(29)26-10-12-30-13-11-26)21(28)24-18(20(27)15-23)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1 | Synonyms: | Morpholino-Leu-homoPhe-FMK | Definition date: | 2008-09-14 | Last modified: | 2020-06-17 | Identifier: | N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide |
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| TTC | Name: | (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE | Formula: | C23 H23 N3 O5 | SMILES: | O=C1N4C(=CC2=C1COC(=O)C2(O)CC)c3nc5c(cc3C4)c(c(O)cc5)CN(C)C | InChi: | InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1 | Synonyms: | TOPOTECAN, HYCAMTIN | Definition date: | 2001-12-06 | Last modified: | 2020-06-17 | Identifier: | (4S)-10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione |
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| 0JM | Name: | (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carbo
xylic acid | Formula: | C17 H20 N2 O6 S | SMILES: | O=C(O)C(c1ccccc1)C(=O)NC3C(O)N2C(C(=O)O)C(SC23)(C)C | InChi: | InChI=1S/C17H20N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,13-14,21H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10-,11+,13-,14-/m1/s1 | Synonyms: | Carbenicillin | Definition date: | 2012-08-13 | Last modified: | 2020-06-17 | Release date: | 2012-12-14 | Identifier: | (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
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| JAN | Name: | 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE | Formula: | C27 H22 Cl2 N4 O | SMILES: | Clc1cccc(c1)C=3c2cc(ccc2N(C(=O)C=3)C)C(N)(c4cncn4C)c5ccc(Cl)cc5 | InChi: | InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1 | Synonyms: | R115777 | Definition date: | 2004-02-18 | Last modified: | 2020-06-17 | Identifier: | 6-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one |
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| ZED | Name: | L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-(PHENYLTHIO)-, 4S | Formula: | C15 H19 N O3 S2 | SMILES: | O=C(N2C(C(=O)O)CC(Sc1ccccc1)C2)C(C)CS | InChi: | InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1 | Synonyms: | ZOFENOPRILAT | Definition date: | 2005-11-11 | Last modified: | 2020-06-17 | Identifier: | (4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)-L-proline |
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| TXC | Name: | 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate | Formula: | C13 H20 N6 O4 | SMILES: | O=C2NC(=Nc1c2ncn1COCCOC(=O)C(N)C(C)C)N | InChi: | InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1 | Synonyms: | Valacyclovir | Definition date: | 2012-04-18 | Last modified: | 2020-06-17 | Identifier: | 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate |
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| KKR | Name: | 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-
dione | Formula: | C30 H35 N7 O3 S | SMILES: | O=C(C=C(/C)C)CCC(=O)N1CCN(CC1)Cc3sc2c(nc(nc2c3)c5cccc4nncc45)N6CCOCC6 | InChi: | InChI=1S/C30H35N7O3S/c1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,16-18H,6-15,19H2,1-2H3,(H,31,34) | Synonyms: | 1-[4-[[2-(1H-indazol-4-yl)-4-morpholinthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione | Definition date: | 2013-01-09 | Last modified: | 2020-06-17 | Release date: | 2013-02-08 | Identifier: | 1-(4-{[2-(1H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione |
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| X09 | Name: | AMINO-AUSTRALINE | Formula: | C8 H16 N2 O3 | SMILES: | OC2C1N(C(C(O)C1O)CN)CC2 | InChi: | InChI=1S/C8H16N2O3/c9-3-4-7(12)8(13)6-5(11)1-2-10(4)6/h4-8,11-13H,1-3,9H2/t4-,5+,6-,7-,8-/m1/s1 | Synonyms: | (1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,7-TRIOL | Definition date: | 2009-12-07 | Last modified: | 2020-06-17 | Identifier: | (1R,2R,3R,7S,7aR)-3-(aminomethyl)hexahydro-1H-pyrrolizine-1,2,7-triol |
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| TYP | Name: | CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR | Formula: | C14 H16 N2 O3 | SMILES: | O=C1N3C(C(=O)NC1Cc2ccc(O)cc2)CCC3 | InChi: | InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1 | Synonyms: | (3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE | Definition date: | 2004-06-24 | Last modified: | 2020-06-17 | Identifier: | (3S,8aS)-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
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| 0OA | Name: | (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen
(S)-phosphate | Formula: | C35 H69 O10 P | SMILES: | O=P(O)(OC2C(OCC1CCCCC1)CC(O)C(O)C2O)OCC(OC)COCCCCCCCCCCCCCCCCCC | InChi: | InChI=1S/C35H69O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-42-27-30(41-2)28-44-46(39,40)45-35-32(25-31(36)33(37)34(35)38)43-26-29-22-19-18-20-23-29/h29-38H,3-28H2,1-2H3,(H,39,40)/t30-,31+,32+,33-,34+,35+/m1/s1 | Synonyms: | phosphatidylinositol ether lipid analogue 24 (PIA24) | Definition date: | 2012-03-30 | Last modified: | 2020-06-17 | Release date: | 2012-10-26 | Identifier: | (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen (S)-phosphate |
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| X0T | Name: | 7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE | Formula: | C10 H14 N4 O4 | SMILES: | O=C2N(c1ncn(c1C(=O)N2C)CC(O)CO)C | InChi: | InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m0/s1 | Synonyms: | DIPROPHYLLINE | Definition date: | 2009-12-17 | Last modified: | 2020-06-17 | Identifier: | 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
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| XXZ | Name: | 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE | Formula: | C20 H22 F N5 O | SMILES: | O=C(c1ccc(cc1)CN)N4CCC3(N=C(c2c(cccc2F)N3)N)CC4 | InChi: | InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25) | Synonyms: | AR-C120011 | Definition date: | 2006-04-27 | Last modified: | 2020-06-17 | Identifier: | 1-{[4-(aminomethyl)phenyl]carbonyl}-5'-fluoro-1'H-spiro[piperidine-4,2'-quinazolin]-4'-amine |
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| ZYU | Name: | 6-MORPHOLIN-4-YL-9H-PURINE | Formula: | C9 H11 N5 O | SMILES: | n2cnc1c(ncn1)c2N3CCOCC3 | InChi: | InChI=1S/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13) | Synonyms: | 4-(9H-PURIN-6-YL)MORPHOLINE | Definition date: | 2009-07-03 | Last modified: | 2020-06-17 | Identifier: | 6-morpholin-4-yl-9H-purine |
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| TZN | Name: | [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2R)-tetrahydrofuran-2-yl]methanone | Formula: | C19 H25 N5 O4 | SMILES: | O=C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)C4OCCC4 | InChi: | InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/t14-/m1/s1 | Synonyms: | Terazosin | Definition date: | 2014-01-10 | Last modified: | 2020-06-17 | Release date: | 2014-10-29 | Identifier: | [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2R)-tetrahydrofuran-2-yl]methanone |
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| TZT | Name: | SOBLIDOTIN | Formula: | C39 H67 N5 O6 | SMILES: | O=C(N2C(C(OC)C(C(=O)NCCc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C(N(C)C)C(C)C)C(C)C)C)C(C)CC | InChi: | InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30+,31+,33+,34+,35+,36-/m1/s1 | Synonyms: | TZT-1027 | Definition date: | 2008-08-12 | Last modified: | 2020-06-17 | Identifier: | N,N-dimethyl-L-valyl-N-{(1S,2S)-2-methoxy-4-[(2S)-2-{(1R,2S)-1-methoxy-2-methyl-3-oxo-3-[(2-phenylethyl)amino]propyl}pyrrolidin-1-yl]-1-[(1R)-1-methylpropyl]-4-oxobutyl}-N-methyl-L-valinamide |
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| ZZ7 | Name: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | Formula: | C16 H21 N3 O5 S | SMILES: | O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N | InChi: | InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13-/m1/s1 | Synonyms: | AMPICILLIN (open form) | Definition date: | 2009-06-11 | Last modified: | 2020-06-17 | Identifier: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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