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Diffstat (limited to 'models/mutagenicity/download/Mutagenicity_N6512.csv')
| -rw-r--r-- | models/mutagenicity/download/Mutagenicity_N6512.csv | 6513 |
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diff --git a/models/mutagenicity/download/Mutagenicity_N6512.csv b/models/mutagenicity/download/Mutagenicity_N6512.csv deleted file mode 100644 index 85f86a5..0000000 --- a/models/mutagenicity/download/Mutagenicity_N6512.csv +++ /dev/null @@ -1,6513 +0,0 @@ -CAS_NO,Source,Activity,Steroid,WDI,Canonical_Smiles,REFERENCE -2475-33-4,VITIC,0,-1,,O=C1c2ccccc2C(=O)c3c1ccc4c3[nH]c5c6C(=O)c7ccccc7C(=O)c6c8[nH]c9c%10C(=O)c%11ccccc%11C(=O)c%10ccc9c8c45,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -820-75-7,CCRIS,1,-1,,NNC(=O)CNC(=O)\C=N\#N,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975" -2435-76-9,CCRIS,1,-1,,O=C1NC(=O)\C(=N/#N)\C=N1,"HIRAMOTO,K, KATO,T AND KIKUGAWA,K, MECHANISMS OF THE DNA BREAKINGACTIVITY OF MUTAGENIC 5-DIAZOURACIL, MUTAT. RES. 306(2):153-163, 1994" -817-99-2,CCRIS,1,-1,,NC(=O)CNC(=O)\C=N\#N,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975" -116539-70-9,CCRIS,1,-1,,CCCCN(CC(O)C1=C\C(=N/#N)\C(=O)C=C1)N=O,"KIKUGAWA,K, KATO,T AND TAKEDA,Y, FORMATION OF A HIGHLY MUTAGENIC DIAZOCOMPOUND FROM THE BAMETHAN-NITRITE REACTION, MUTAT. RES. 177(1):35-43,1987" -115-02-6,CCRIS,1,-1,,NC(COC(=O)\C=N/#N)C(=O)O,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975" -122341-55-3,CCRIS,1,-1,,CCN(CC(O)C1=CC(=O)\C(=N\#N)\C=C1)N=O,"KIKUGAWA,K, KATO,T AND TAKEDA,Y, FORMATION OF A DIRECT MUTAGEN,DIAZO-N-NITROSOETILEFRIN BY INTERACTION OF ETILEFRIN WITH NITRITE, CHEM. PHARM.BULL. 37(6):1600-1603, 1989" -105149-00-6,CCRIS,0,-1,,CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)OCC4(C)C3CCC12C)C(=O)C,"TANIFUJI,H, HISADA,S, MORIHIRA,M, EGUCHI,K, KUWAYAMA,N, HORIUCHI,T,SUZUKI,MR, SUZUKI,O, KAMOGAWA,S AND TERASOMA,M, MUTAGENICITY STUDIES OF A POTENTANTIANDROGEN, OSATERONE ACETATE (TZP-4238), ON BACTERIA, CULTURED MAMMALIANCELLS AND MOUSE BONE MARROW, OYO YAKURI 47(3):297-302, 1994" -108-78-1,VITIC,0,-1,"MELAMINE",Nc1nc(N)nc(N)n1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -2425-85-6,EPA2,1,-1,"DR0034231",Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(c1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004" -67019-24-3,CCRIS,0,-1,,CC(C)CC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994" -83-41-0,VITIC,1,-1,,Cc1cccc(c1C)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -3836-23-5,CCRIS,0,1,,CCCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12C)C#C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993" -108-03-2,EPA2,0,-1,"NITROPR-1",CCC[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004" -70585-52-3,CCRIS,1,-1,,OC(=O)c1cc(cc2cccnc12)[N+](=O)[O-],"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994" -87425-68-1,CCRIS,1,-1,,OC1C=Cc2c(ccc3c(Br)c4ccccc4cc23)C1O,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991" -24370-25-0,VITIC,1,-1,"BENZIMUR2",NC(=O)Nc1nc2ccccc2[nH]1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -NOCAS_M453,EPA1,0,-1,,C[C@@H](O)CCC(=O)c1cocc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -4106-66-5,EPA1,1,-1,,Nc1ccc2c(oc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -1576-67-6,EPA1,1,-1,,Cc1ccc2ccc3ccc(C)cc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -146177-65-3,EPA1,1,-1,,Cc1cc2c(nc(N)n2C)c3ncc(nc13)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -112380-29-7,CCRIS,1,-1,,CCN(N=O)\C(=N\O)\C=O,"SUZUKI,E, OSABE,M, MOCHIZUKI,M, WAKABAYASHI,Y AND OKADA,M,CHARACTERIZATION OF DIRECTLY ACTING MUTAGENS PRODUCED FROMN-NITROSO-N-(FORMYLMETHYL)ALKYLAMINES. THEIR POSSIBLE INVOLVEMENT IN THECARCINOGENESIS OF N-NITROSAMINES HAVING A 2-HYDROXYETHYL GROUP,CHEM. PHARM.BULL. 35(10):4022-4030, 1987" -484-23-1,EPA1,1,-1,"DIHYDRALA,DIHYDRMES,DIHYDRALS",NNc1nnc(NN)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -110-26-9,VITIC,1,-1,,C=CC(=O)NCNC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -88020-91-1,EPA1,0,-1,,OCc1cc2c3ccccc3c4cccc(c1)c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -28652-72-4,VITIC,0,-1,,Cc1ccccc1c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -67278-88-0,CCRIS,0,-1,,CC1C2C3C(C)C4C(=O)C56C(=O)c7c(O)cc(C)cc7C(=O)C35C1C(=O)C68C(=O)c9c(O)cc(C)cc9C(=O)C248,"KRIVOBOK,S, SEIGLE-MURANDI,F, STEIMAN,R, MARZIN,DR AND BETINA,V,MUTAGENICITY OF SUBSTITUTED ANTHRAQUINONES IN THE AMES/SALMONELLA MICROSOMESYSTEM, MUTAT. RES. 279(1):1-8, 1992" -542-02-9,CCRIS,0,-1,,Cc1nc(N)nc(N)n1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEALTH LAW,1996" -1007-28-9,EPA1,0,-1,,CCNc1nc(N)nc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -64188-65-4,CCRIS,1,-1,,C1CCC(CC1)N2C3C2c4ccccc4c5ccccc35,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986" -122-56-5,CCRIS,1,-1,,CCCCB(CCCC)CCCC,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y92" -111348-61-9,CCRIS,1,-1,,CC(=O)NC(CSC(=C(Cl)Cl)Cl)C(=O)O,"VAMVAKAS,S, DEKANT,W, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,ENZYMATIC TRANSFORMATION OF MERCAPTURIC ACIDS DERIVED FROM HALOGENATED ALKENESTO REACTIVE AND MUTAGENIC INTERMEDIATES, BIOCHEM. PHARMACOL. 36(17):2741-2748,1987" -29350-73-0,VITIC,1,-1,,CC(C)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](C)C[C@@H]12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -63980-20-1,EPA1,1,-1,,CCNN=NCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -554-84-7,CCRIS,1,-1,"NITROPHOM",Oc1cccc(c1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987" -13177-32-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)c3cccc4cccc2c34,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984" -98-00-0,VITIC,0,-1,,OCc1occc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -NOCAS_M204,EPA1,1,-1,,C(Cc1ccc(cc1)c2ccccc2)[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -37515-51-8,EPA1,1,-1,,Oc1cc2c3ccccc3ccc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -842-07-9,VITIC,1,-1,"SUDAN-1",Oc1ccc2ccccc2c1N=Nc3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -NOCAS_M566,EPA1,0,-1,,N[C@@H]1CC[C@@H](C[C@@H]2CC[C@@H](N)CC2)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -2213-00-5,CCRIS,1,-1,,COC(=O)C12CC1(C=O)C(=CC3CC(C)(C)CC23)C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987" -535-11-5,CCRIS,1,-1,,CCOC(=O)C(C)Br,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992" -21362-69-6,CCRIS,0,1,,COC1(CCCC1)OC2CCC3C4CCC5CC6SC6CC5(C)C4CCC23C,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985" -92280-01-8,CCRIS,1,-1,,CCN(CCCl)CCCNc1c2CCCCc2nc3ccccc13,"DEMARINI,DM, PHAM,HN, KATZ,AJ AND BROCKMAN,HE, RELATIONSHIPS BETWEENSTRUCTURES AND MUTAGENIC POTENCIES OF 16 HETEROCYCLIC NITROGEN MUSTARDS (ICRCOMPOUNDS) IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 136(3):185-199,1984" -145763-35-5,CCRIS,1,-1,,C\C(=C/C(=C/C1=CCOC1=O)/C)\C=C\C=C(/C)\C(=O)C23OC2C(O)(CCO)NC3=O,"ZHU,B AND JEFFREY,AM, FUSARIN C: ISOLATION AND IDENTIFICATION OF TWOMICROSOMAL METABOLITES, CHEM. RES. TOXICOL. 6(1):97-101, 1993" -944-22-9,EPA3,0,-1,,CCO[P@](=S)(CC)Sc1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003" -5131-58-8,VITIC,1,-1,,Nc1ccc(c(N)c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -919-86-8,CCRIS,0,-1,,CCSCCSP(=O)(OC)OC,"GROVER,IS, DHINGRA,AK, ADHIKARI,N AND LADHAR,SS, GENOTOXICITY OFPESTICIDES AND PLANT SYSTEMS, PROG. CLIN. BIOL. RES. 340E(MUTAT. ENVIRON.,PT.E):91-106, 1990" -118-90-1,VITIC,0,-1,"TOLUATEOR",Cc1ccccc1C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. 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CHEM. 48: 312-320, 2005" -6088-51-3,VITIC,0,-1,,Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -112022-06-7,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -60877-79-4,CCRIS,1,-1,,Nc1snc2c(Cl)cc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. 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TOXICOLOGY 213(1-2):117-28, 2005" -345667-60-9,CCRIS,1,-1,,CCc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"LUDOLPH,B KLEIN,M ERDINGER,L AND BOCHE,G, THE EFFECTS OF 4'-ALKYLSUBSTITUENTS ON THE MUTAGENIC ACTIVITY OF 4-AMINO- AND 4-NITROSTILBENES INSALMONELLA TYPHIMURIUM, MUTAT. RES. 491(1-2):195-209, 2001" -606-22-4,CCRIS,1,-1,,Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987" -75-99-0,EPA1,0,-1,"DALAPON",CC(Cl)(Cl)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -133-07-3,EPA1,1,-1,"FOLPET",ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. 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TOXICOLOGY 213(1-2):117-28, 2005" -4901-51-3,VITIC,0,-1,,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -121-60-8,CCRIS,0,-1,,CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEALTH LAW,1996" -84434-42-4,EPA1,1,-1,,Cc1c(N)ccc(N=Nc2ccccc2)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. 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CHEM. 48: 312-320, 2005" -64-19-7,VITIC,0,-1,"ACETATE,ALACETATE,AMMONACET,CAACETATE,CUACETATE,RH2TETRAA,PBACETATE,LI-ACETAT,MGACETATE,K-ACETATE,AGACETATE,NAACETATE,TL-ACETAT,ZNACETATE",CC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -119631-00-4,EPA1,1,-1,,Cc1ccc(cc1N)N=Nc2ccc(C)c(N)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -77-47-4,VITIC,0,-1,,ClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -121-44-8,VITIC,0,-1,"TRIETAMIN",CCN(CC)CC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -77061-07-5,CCRIS,1,-1,,BrCc1cccc2c3cccc4cccc(c12)c34,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. 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TOXICOLOGY 213(1-2):117-28, 2005" -123-08-0,CCRIS,0,-1,"HOBENZALP",Oc1ccc(C=O)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEALTH LAW,1996" -2179-59-1,VITIC,0,-1,,CCCSSCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -60905-56-8,CCRIS,0,-1,,OC(Nc1snc2ccccc12)C(Cl)(Cl)Cl,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. 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TOXICOLOGY 213(1-2):117-28, 2005" -88-23-3,VITIC,0,-1,,Nc1cc(Cl)cc(c1O)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -193-40-8,EPA1,0,-1,,c1ccc2c(c1)c3nc4ccccc4c5c6ccccc6nc2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -287-92-3,VITIC,0,-1,"CYCLOPENA",C1CCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -76-01-7,VITIC,0,-1,,ClC(Cl)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005" -70853-94-0,EPA1,1,-1,,Cc1ccc(NO)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005" -624-92-0,VITIC,0,-1,"DIMEDISUL",CSSC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. 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