 | | SC | | Name: | 2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE | | Formula: | C9 H14 N3 O6 P S | | SMILES: | O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=S)(O)O | | InChi: | InChI=1S/C9H14N3O6PS/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(18-8)4-17-19(15,16)20/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,20)/t5-,6+,8+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2'-deoxy-5'-O-thiophosphonocytidine |
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 | | PXT | | Name: | PECTENOTOXIN-2 | | Formula: | C47 H68 O14 | | SMILES: | O=C6OC2C(OC(C1(O)OCCC(=C1O)C)C2)C=CC(=CC(C)CC3(OC(CC3)C49OC(CC(O4)C5OC(C)(CC5=O)C(O)C8OC7(OC(C6C)CCC7)CC8)(C)CC9)C)C | | InChi: | InChI=1S/C47H68O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27,29,31-38,40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,29+,31-,32+,33-,34+,35+,36+,37-,38-,40-,42+,43-,44+,45+,46-,47+/m0/s1 | | Definition date: | 2007-06-19 | | Last modified: | 2011-06-04 | | Identifier: | (1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2R)-2,3-dihydroxy-4-methyl-5,6-dihydro-2H-pyran-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1~1,35~.1~2,5~.1~20,24~.1~24,27~.1~29,32~.0~12,16~]tritetraconta-8,10-diene-18,31-dione (non-preferred name) |
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 | | MAE | | Name: | MALEIC ACID | | Formula: | C4 H4 O4 | | SMILES: | O=C(O)C=C/C(=O)O | | InChi: | InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (2Z)-but-2-enedioic acid |
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 | | P77 | | Name: | 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine | | Formula: | C20 H24 Cl N3 S | | SMILES: | Clc2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4 | | InChi: | InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3 | | Definition date: | 2010-03-10 | | Last modified: | 2011-06-04 | | Identifier: | 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine |
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 | | MPX | | Name: | 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE | | Formula: | C12 H19 N5 O2 S2 | | SMILES: | S=C(NN1CCN(CC1)C)Nc2ccc(cc2)S(=O)(=O)N | | InChi: | InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20) | | Definition date: | 2005-09-13 | | Last modified: | 2011-06-04 | | Identifier: | 4-{[(4-methylpiperazin-1-yl)carbamothioyl]amino}benzenesulfonamide |
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 | | AYQ | | Name: | N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartamide | | Formula: | C21 H29 N6 O10 P | | SMILES: | O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CCC(=O)N | | InChi: | InChI=1S/C21H29N6O10P/c1-25-20(32)16-15(9-2-4-10(5-3-9)37-38(34,35)36)17(16)21(33)26-11(6-7-13(22)28)19(31)27-12(18(24)30)8-14(23)29/h2-5,11-12,15-17H,6-8H2,1H3,(H2,22,28)(H2,23,29)(H2,24,30)(H,25,32)(H,26,33)(H,27,31)(H2,34,35,36)/t11-,12-,15-,16+,17+/m0/s1 | | Definition date: | 2009-09-28 | | Last modified: | 2011-06-04 | | Identifier: | N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-glutaminyl-L-aspartamide |
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 | | MBV | | Name: | MESOBILIVERDIN IV ALPHA | | Formula: | C33 H38 N4 O6 | | SMILES: | CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4CC)C)C(=C3C)CCC(O)=O)c(C)c2CCC(O)=O | | InChi: | InChI=1S/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-15,34H,7-12H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b25-13-,26-14-,27-15- | | Definition date: | 2000-11-20 | | Last modified: | 2011-06-04 | | Identifier: | 3-[(5Z)-5-[[4-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-2-[(Z)-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-3-yl]propanoic acid |
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 | | TOL | | Name: | TOLRESTAT | | Formula: | C16 H14 F3 N O3 S | | SMILES: | O=C(O)CN(C(=S)c2c1ccc(OC)c(c1ccc2)C(F)(F)F)C | | InChi: | InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonothioyl}-N-methylglycine |
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 | | TAC | | Name: | TETRACYCLINE | | Formula: | C22 H24 N2 O8 | | SMILES: | O=C3C2=C(O)C1(O)C(=O)C(=C(O)C(N(C)C)C1CC2C(O)(c4cccc(O)c34)C)C(=O)N | | InChi: | InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
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 | | JGZ | | Name: | 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide | | Formula: | C24 H26 N6 O3 S | | SMILES: | N#Cc4cc(c(Oc1nc(ncc1)NC3CCN(c2ccc(cc2)S(=O)(=O)N)CC3)c(c4)C)C | | InChi: | InChI=1S/C24H26N6O3S/c1-16-13-18(15-25)14-17(2)23(16)33-22-7-10-27-24(29-22)28-19-8-11-30(12-9-19)20-3-5-21(6-4-20)34(26,31)32/h3-7,10,13-14,19H,8-9,11-12H2,1-2H3,(H2,26,31,32)(H,27,28,29) | | Definition date: | 2010-06-08 | | Last modified: | 2011-06-04 | | Identifier: | 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide |
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 | | MTA | | Name: | 5'-DEOXY-5'-METHYLTHIOADENOSINE | | Formula: | C11 H15 N5 O3 S | | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N | | InChi: | InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5'-S-methyl-5'-thioadenosine |
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 | | LYC | | Name: | LYCOPENE | | Formula: | C40 H56 | | SMILES: | C(C=CC=C(CC/C=C(C)C)C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(C)CCC=C(/C)C)C)C)C)C | | InChi: | InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | psi,psi-carotene |
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 | | MTC | | Name: | [1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-BICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC ACID METHYL ESTER | | Formula: | C18 H17 N O4 S3 | | SMILES: | O=C(OC)NC2=C1C(=C/CSSSC)C(C#CC=CC#CC1)(O)CC2=O | | InChi: | InChI=1S/C18H17NO4S3/c1-23-17(21)19-16-13-8-6-4-3-5-7-10-18(22,12-15(16)20)14(13)9-11-25-26-24-2/h3,5,9,22H,8,11-12H2,1-2H3,(H,19,21)/b5-3-,14-9+/t18-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | methyl {(1R,4Z,13E)-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate |
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 | | TC1 | | Name: | 3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-DIAZA-PHENOTHIAZINE | | Formula: | C15 H16 N3 O7 P S | | SMILES: | O=P(O)(O)OCC4OC(N2C(=O)N=C1Nc3c(SC1=C2)cccc3)CC4O | | InChi: | InChI=1S/C15H16N3O7PS/c19-9-5-13(25-10(9)7-24-26(21,22)23)18-6-12-14(17-15(18)20)16-8-3-1-2-4-11(8)27-12/h1-4,6,9-10,13,19H,5,7H2,(H,16,17,20)(H2,21,22,23)/t9-,10+,13+/m0/s1 | | Definition date: | 2004-07-18 | | Last modified: | 2011-06-04 | | Identifier: | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-pyrimido[5,4-b][1,4]benzothiazin-2(10H)-one |
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 | | PC3 | | Name: | COPROPORPHYRIN I CONTAINING CO(III) | | Formula: | C36 H36 Co N4 O8 | | SMILES: | O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C6=Cc8c(c(c7C=C1N2[Co](n34)(N56)n78)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)C | | InChi: | InChI=1S/C36H36N4O8.Co/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29 | | Definition date: | 2003-06-23 | | Last modified: | 2011-06-04 | | Identifier: | [3,3',3'',3'''-(3,8,13,18-tetramethyl-22,24-dihydroporphyrin-2,7,12,17-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetrapropanoato(4-)]cobalt |
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 | | TSE | | Name: | THIOPHOSPHONOACETIC ACID | | Formula: | C2 H5 O4 P S | | SMILES: | O=C(O)CP(=S)(O)O | | InChi: | InChI=1S/C2H5O4PS/c3-2(4)1-7(5,6)8/h1H2,(H,3,4)(H2,5,6,8) | | Definition date: | 2005-01-14 | | Last modified: | 2011-06-04 | | Identifier: | thiophosphonoacetic acid |
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 | | NOD | | Name: | N-ETHYLHYDROXY-DOXORUBICIN | | Formula: | C29 H33 N O12 | | SMILES: | O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)CO)CC5OC4OC(C(O)C(NCCO)C4)C | | InChi: | InChI=1S/C29H33NO12/c1-12-24(34)15(30-6-7-31)8-19(41-12)42-17-10-29(39,18(33)11-32)9-14-21(17)28(38)23-22(26(14)36)25(35)13-4-3-5-16(40-2)20(13)27(23)37/h3-5,12,15,17,19,24,30-32,34,36,38-39H,6-11H2,1-2H3/t12-,15+,17-,19-,24+,29-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2-hydroxyethyl)amino]-alpha-L-xylo-hexopyranoside |
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 | | TFP | | Name: | 10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE | | Formula: | C21 H24 F3 N3 S | | SMILES: | FC(F)(F)c2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4 | | InChi: | InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine |
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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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 | | PH7 | | Name: | (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PROPENOIC ACID | | Formula: | C22 H16 Br N O4 | | SMILES: | Brc3ccccc3Oc2ccc(/C=C(/C(=O)O)NC(=O)c1ccccc1)cc2 | | InChi: | InChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14- | | Definition date: | 2005-02-22 | | Last modified: | 2011-06-04 | | Identifier: | (2Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(phenylcarbonyl)amino]prop-2-enoic acid |
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 | | PID | | Name: | PERIDININ | | Formula: | C39 H50 O7 | | SMILES: | O=C(OC4CC(C(=C=CC(=CC=CC=CC=C(C=C1/OC(=O)C(=C1)/C=C/C23OC3(C)CC(O)CC2(C)C)C)C)C(O)(C)C4)(C)C)C | | InChi: | InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30-,32-,37+,38+,39-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (1S,3R,4R)-3-hydroxy-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]ethenyl}-5-oxofuran-2(5H)-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene}-3,5,5-trimethylcyclohexyl acetate |
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 | | SRA | | Name: | ADENOSINE -5'-THIO-MONOPHOSPHATE | | Formula: | C10 H14 N5 O6 P S | | SMILES: | S=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/t4-,6-,7-,10-/m1/s1 | | Definition date: | 1999-09-15 | | Last modified: | 2011-06-04 | | Identifier: | 5'-O-thiophosphonoadenosine |
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 | | BCR | | Name: | BETA-CAROTENE | | Formula: | C40 H56 | | SMILES: | C(/C1=C(CCCC1(C)C)C)=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C)C)C | | InChi: | InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ | | Definition date: | 2001-06-26 | | Last modified: | 2011-06-04 | | Identifier: | beta,beta-carotene |
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 | | CTC | | Name: | 7-CHLOROTETRACYCLINE | | Formula: | C22 H23 Cl N2 O8 | | SMILES: | Clc1c4c(c(O)cc1)C(=O)C3=C(O)C2(O)C(=O)C(=C(O)C(N(C)C)C2CC3C4(O)C)C(=O)N | | InChi: | InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
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 | | DHQ | | Name: | 3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE | | Formula: | C10 H11 N O | | SMILES: | O=C2c1cccc(c1CCN2)C | | InChi: | InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5-methyl-3,4-dihydroisoquinolin-1(2H)-one |
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