 | | IW3 | | Name: | 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol | | Formula: | C14 H11 Br2 N O | | SMILES: | Brc1cc(cc(Br)c1O)C=Cc2ccc(N)cc2 | | InChi: | InChI=1S/C14H11Br2NO/c15-12-7-10(8-13(16)14(12)18)2-1-9-3-5-11(17)6-4-9/h1-8,18H,17H2/b2-1+ | | Definition date: | 2009-08-12 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol |
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 | | IW4 | | Name: | 4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline | | Formula: | C14 H12 Br2 N2 | | SMILES: | Brc1cc(cc(Br)c1N)C=Cc2cccc(N)c2 | | InChi: | InChI=1S/C14H12Br2N2/c15-12-7-10(8-13(16)14(12)18)5-4-9-2-1-3-11(17)6-9/h1-8H,17-18H2/b5-4+ | | Definition date: | 2009-08-12 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline |
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 | | IW5 | | Name: | 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline | | Formula: | C14 H12 Br2 N2 | | SMILES: | Brc1cc(cc(Br)c1N)C=Cc2ccc(N)cc2 | | InChi: | InChI=1S/C14H12Br2N2/c15-12-7-10(8-13(16)14(12)18)2-1-9-3-5-11(17)6-4-9/h1-8H,17-18H2/b2-1+ | | Definition date: | 2009-08-12 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline |
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 | | IW6 | | Name: | 2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline | | Formula: | C16 H15 Br2 N O2 | | SMILES: | Brc1cc(cc(Br)c1N)C=Cc2c(OC)cccc2OC | | InChi: | InChI=1S/C16H15Br2NO2/c1-20-14-4-3-5-15(21-2)11(14)7-6-10-8-12(17)16(19)13(18)9-10/h3-9H,19H2,1-2H3/b7-6+ | | Definition date: | 2009-08-12 | | Last modified: | 2011-06-04 | | Identifier: | 2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline |
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 | | IX1 | | Name: | 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID | | Formula: | C22 H19 N O8 | | SMILES: | O=C(O)c1noc(c1CO)c3cccc(/C=C/COc2cccc(O)c2C(=O)OC)c3 | | InChi: | InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+ | | Definition date: | 2004-09-20 | | Last modified: | 2011-06-04 | | Identifier: | 5-(3-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)-4-(hydroxymethyl)isoxazole-3-carboxylic acid |
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 | | R88 | | Name: | (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE | | Formula: | C21 H22 Br N O2 | | SMILES: | Brc1ccc(cc1)C(=O)c3ccc(OC/C=C/CN(C)C2CC2)cc3 | | InChi: | InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+ | | Definition date: | 2002-08-24 | | Last modified: | 2011-06-04 | | Identifier: | (4-bromophenyl)[4-({(2E)-4-[cyclopropyl(methyl)amino]but-2-en-1-yl}oxy)phenyl]methanone |
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 | | RB1 | | Name: | 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL | | Formula: | C16 H19 N5 O | | SMILES: | n1c(c2c(nc1)n(nc2Cc3cccc(O)c3)C(C)(C)C)N | | InChi: | InChI=1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19) | | Definition date: | 2005-11-15 | | Last modified: | 2011-06-04 | | Identifier: | 3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenol |
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 | | RCL | | Name: | RICINOLEIC ACID | | Formula: | C18 H34 O3 | | SMILES: | O=C(O)CCCCCCC/C=C/CC(O)CCCCCC | | InChi: | InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1 | | Definition date: | 2000-08-23 | | Last modified: | 2011-06-04 | | Identifier: | (9E,12R)-12-hydroxyoctadec-9-enoic acid |
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 | | RDI | | Name: | RADICICOL | | Formula: | C18 H23 Cl O6 | | SMILES: | O=C2CC(=O)C(Cl)C3CC(=O)CCCCC1OC1CC(OC(=O)C23)C | | InChi: | InChI=1S/C18H23ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h9,11,14-17H,2-8H2,1H3/t9-,11-,14-,15-,16?,17+/m1/s1 | | Definition date: | 2003-09-10 | | Last modified: | 2011-06-04 | | Identifier: | (1aR,7aR,8S,11aS,14R,15aR)-8-chloro-14-methyloctahydro-2H-oxireno[e][2]benzoxacyclotetradecine-6,9,11,12(3H,7H,8H,10H)-tetrone |
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 | | RE1 | | Name: | GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE | | Formula: | C11 H21 N3 O7 P | | SMILES: | [O-]P(=O)(O)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C | | InChi: | InChI=1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p-1/t7-,8-/m0/s1 | | Definition date: | 2002-10-15 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-[(ammonioacetyl)amino]-7-{[(1S)-1-(hydroxyphosphinato)ethyl]amino}-7-oxoheptanoate |
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 | | RFP | | Name: | RIFAMPICIN | | Formula: | C43 H58 N4 O12 | | SMILES: | O=C4c5c2c(O)c(C=NN1CCN(C)CC1)c3c(O)c2c(O)c(c5OC4(OC=CC(OC)C(C(OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)N3)C)C)C)C)C | | InChi: | InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 | | Definition date: | 2001-03-16 | | Last modified: | 2011-06-04 | | Identifier: | (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate |
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 | | RRR | | Name: | 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE | | Formula: | C18 H17 Cl N4 O3 S2 | | SMILES: | Clc4sc(/C=C/S(=O)(=O)N3CC(=O)N(Cc2cc1cnccc1n2)CC3)cc4 | | InChi: | InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+ | | Definition date: | 2003-01-29 | | Last modified: | 2011-06-04 | | Identifier: | 4-{[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one |
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 | | RS7 | | Name: | (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID | | Formula: | C17 H20 O2 | | SMILES: | O=C(O)C=Cc1ccccc1C#CCCCCCC | | InChi: | InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+ | | Definition date: | 2007-07-10 | | Last modified: | 2011-06-04 | | Identifier: | (2E)-3-(2-oct-1-yn-1-ylphenyl)prop-2-enoic acid |
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 | | RW3 | | Name: | N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide | | Formula: | C29 H28 N10 O S | | SMILES: | O=C(Nc1nc2ccc(cc2s1)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5)C | | InChi: | InChI=1S/C29H28N10OS/c1-17(40)33-29-35-22-8-7-19(14-23(22)41-29)25-24-26(30)31-16-32-28(24)39(36-25)15-20-13-18-5-3-4-6-21(18)34-27(20)38-11-9-37(2)10-12-38/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,30,31,32)(H,33,35,40) | | Definition date: | 2009-11-09 | | Last modified: | 2011-06-04 | | Identifier: | N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide |
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 | | RW4 | | Name: | 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | Formula: | C27 H26 N10 S | | SMILES: | n1c2ccc(cc2sc1N)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5 | | InChi: | InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31) | | Definition date: | 2009-11-09 | | Last modified: | 2011-06-04 | | Identifier: | 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | TMB | | Name: | N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE | | Formula: | C11 H21 N O3 | | SMILES: | O=C(O)C(N(C)C)C(O)C(C/C=C/C)C | | InChi: | InChI=1/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1/f/h14H | | Definition date: | 1999-07-08 | | Last modified: | 2009-01-07 | | Identifier: | 4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(dimethylamino)-L-xylonic acid |
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 | | STO | | Name: | STAUROSPORINE | | Formula: | C28 H26 N4 O3 | | SMILES: | O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C | | InChi: | InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1/f/h30H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | (5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one |
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 | | COE | | Name: | FURO[2,3D]PYRIMIDINE ANTIFOLATE | | Formula: | C20 H22 N6 O6 | | SMILES: | O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2c3c(nc(nc3oc2)N)N)CCC(=O)O | | InChi: | InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1/f/h23,27,30H,21-22H2 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | N-[(4-{[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid |
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 | | NC2 | | Name: | NITROCEFIN ACYL-SERINE | | Formula: | C24 H23 N5 O11 S2 | | SMILES: | O=C(O)C(N)COC(=O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)C=Cc3ccc([N+]([O-])=O)cc3[N+]([O-])=O | | InChi: | InChI=1/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/b4-3+/t16-,20-,21+/m0/s1/f/h26,31,33H | | Definition date: | 2004-12-16 | | Last modified: | 2008-10-14 | | Identifier: | (2R)-2-{(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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 | | NEV | | Name: | NEVIRAPINE | | Formula: | C15 H14 N4 O | | SMILES: | O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C | | InChi: | InChI=1/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)/f/h18H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | 11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one |
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 | | NIV | | Name: | NEVIRAPINE | | Formula: | C15 H14 N4 O | | SMILES: | O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C | | InChi: | InChI=1/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)/f/h18H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | 11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one |
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