"Type","DatasetName","AID","ID","IDType","SMILES"
"Reactivity","",672,"66541","CID","Cn1ncnc2c(=O)n(C)c(=O)nc1-2"
"Reactivity","",672,"647501","CID","CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2"
"Reactivity","",672,"653297","CID","CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2"
"Reactivity","",672,"787437","CID","N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2"
"Reactivity","",682,"10667","CID","O=C1C=Cc2ccccc2C1=O"
"Reactivity","",682,"66541","CID","Cn1ncnc2c(=O)n(C)c(=O)nc1-2"
"Reactivity","",682,"597363","CID","CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O"
"Reactivity","",682,"647501","CID","CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2"
"Reactivity","",682,"653297","CID","CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2"
"Reactivity","",682,"657484","CID","Oc1ccc2ccccc2c1C=NC12CN3CCN(CN(C3)C1)C2"
"Reactivity","",682,"659226","CID","CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3"
"Reactivity","",682,"767530","CID","Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C"
"Reactivity","",682,"774975","CID","COc1ccc2noc3c2c1C(=O)c1ccccc1-3"
"Reactivity","",682,"787437","CID","N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2"
"Reactivity","",682,"1910302","CID","CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21"
"Reactivity","",682,"2997948","CID","N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12"
"Reactivity","",682,"3237318","CID","O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00380170-01","REGID","CC(O)(CC(=O)O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1"
"Reactivity","Thiol_training_set","","NCGC00380761-01","REGID","COC1C(CO)OC(n2cnc3c(=O)[nH]cnc32)C1O"
"Reactivity","Thiol_training_set","","NCGC00379172-01","REGID","O=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1"
"Reactivity","Thiol_training_set","","NCGC00169485-03","REGID","C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21"
"Reactivity","Thiol_training_set","","NCGC00384772-01","REGID","C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12"
"Reactivity","Thiol_training_set","","NCGC00350360-01","REGID","COc1cccc(NCCC2(c3ccccc3)CC(C)(C)OC(C)(C)C2)c1"
"Reactivity","Thiol_training_set","","NCGC00180342-02","REGID","COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2"
"Reactivity","Thiol_training_set","","NCGC00169934-02","REGID","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\CO)[C@@H]1CC(=O)OCCc1ccc(O)cc1"
"Reactivity","Thiol_training_set","","NCGC00247624-03","REGID","Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12"
"Reactivity","Thiol_training_set","","NCGC00483924-01","REGID","COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"
"Reactivity","Thiol_training_set","","NCGC00345492-11","REGID","COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1"
"Reactivity","Thiol_training_set","","NCGC00381233-01","REGID","O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00381226-01","REGID","COc1ccc(OC2OC(CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C(O)C2O)cc1OC"
"Reactivity","Thiol_training_set","","NCGC00485360-01","REGID","CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C"
"Reactivity","Thiol_training_set","","NCGC00180693-03","REGID","CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)C5CC[C@]43C)C2[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385789-01","REGID","C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O"
"Reactivity","Thiol_training_set","","NCGC00346594-02","REGID","CC1(C)C[C@@H](C(=O)O)C2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1"
"Reactivity","Thiol_training_set","","NCGC00346496-04","REGID","C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1"
"Reactivity","Thiol_training_set","","NCGC00169192-02","REGID","CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00386501-01","REGID","CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1"
"Reactivity","Thiol_training_set","","NCGC00381184-01","REGID","O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00386009-01","REGID","CC(/C=C/C1(O)C2(C)COC1(C)CC(=O)C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00378690-01","REGID","Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12"
"Reactivity","Thiol_training_set","","NCGC00169236-03","REGID","CC(/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)=C\C(C)CCO"
"Reactivity","Thiol_training_set","","NCGC00169534-02","REGID","CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O"
"Reactivity","Thiol_training_set","","NCGC00381246-01","REGID","CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O"
"Reactivity","Thiol_training_set","","NCGC00246958-03","REGID","CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1"
"Reactivity","Thiol_training_set","","NCGC00017256-11","REGID","COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2"
"Reactivity","Thiol_training_set","","NCGC00385885-01","REGID","C=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(O)C12"
"Reactivity","Thiol_training_set","","NCGC00385480-01","REGID","C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O"
"Reactivity","Thiol_training_set","","NCGC00380157-01","REGID","COC1C2=C(COC2=O)C2(C)CCCC(C)(CO)C2C1OC(=O)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00381082-01","REGID","C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1"
"Reactivity","Thiol_training_set","","NCGC00168908-03","REGID","COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@@H](C)[C@H](O)[C@H]2OC(C)=O)cc1"
"Reactivity","Thiol_training_set","","NCGC00167485-02","REGID","C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN[S+](N)(=O)[O-])C3)[C@@H](C)[C@@H]12"
"Reactivity","Thiol_training_set","","NCGC00380665-01","REGID","CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1"
"Reactivity","Thiol_training_set","","NCGC00380849-01","REGID","C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C3C(C(=O)CC/C=C/C)=C(O)C4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O"
"Reactivity","Thiol_training_set","","NCGC00385812-01","REGID","CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00371133-07","REGID","CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1"
"Reactivity","Thiol_training_set","","NCGC00384847-01","REGID","COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00402255-01","REGID","CN(C)C(=O)Nc1cc(-c2ccccc2)ccc1N(C)C"
"Reactivity","Thiol_training_set","","NCGC00385714-01","REGID","CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1"
"Reactivity","Thiol_training_set","","NCGC00169662-02","REGID","CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00370928-02","REGID","O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1"
"Reactivity","Thiol_training_set","","NCGC00381007-01","REGID","CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2O"
"Reactivity","Thiol_training_set","","NCGC00169088-03","REGID","CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1cccc(O)c1"
"Reactivity","Thiol_training_set","","NCGC00386755-03","REGID","CCC(=O)N1CCc2cc(OC)c(O)cc2C1"
"Reactivity","Thiol_training_set","","NCGC00386271-03","REGID","C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1"
"Reactivity","Thiol_training_set","","NCGC00386497-01","REGID","COc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2C)c(OC)c1"
"Reactivity","Thiol_training_set","","NCGC00386415-04","REGID","CC[S+](=O)([O-])N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1"
"Reactivity","Thiol_training_set","","NCGC00378811-02","REGID","Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12"
"Reactivity","Thiol_training_set","","NCGC00380390-01","REGID","CC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)C=C1C(=O)OCC12O"
"Reactivity","Thiol_training_set","","NCGC00385588-01","REGID","COC(=O)CC1(O)C(=O)Nc2ccccc21"
"Reactivity","Thiol_training_set","","NCGC00370774-02","REGID","CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00384765-01","REGID","CC1[C@@H](O)[C@@H](O)C2[C@]3(C)C(C[C@H]4OC(=O)[C@H](O)[C@]1(O)[C@@]24C)C(C)(O)C[C@H](O)[C@H]3O"
"Reactivity","Thiol_training_set","","NCGC00385305-01","REGID","COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23"
"Reactivity","Thiol_training_set","","NCGC00263183-10","REGID","C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1"
"Reactivity","Thiol_training_set","","NCGC00380620-01","REGID","CC(=O)O[C@@H]1C2=C(O)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@@]12O[C@@H](C)CC[C@H]2OC(C)=O"
"Reactivity","Thiol_training_set","","NCGC00385706-01","REGID","COc1cc2c(cc1OC)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145"
"Reactivity","Thiol_training_set","","NCGC00384821-01","REGID","O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00378823-01","REGID","O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1"
"Reactivity","Thiol_training_set","","NCGC00381231-01","REGID","C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C1=C[C@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O"
"Reactivity","Thiol_training_set","","NCGC00385649-01","REGID","CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O"
"Reactivity","Thiol_training_set","","NCGC00370849-01","REGID","O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1F)c1ccc([N+](=O)[O-])cc1"
"Reactivity","Thiol_training_set","","NCGC00385169-01","REGID","O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385198-01","REGID","C=C1C(=O)O[C@@H]2C[C@@H](C)[C@]34C[C@]5(C(=O)O[C@H]6CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C(C)CC)[C@H]65)[C@@H](C(C)=C3C[C@@H]12)[C@H]4OC(C)=O"
"Reactivity","Thiol_training_set","","NCGC00384661-01","REGID","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)OC)[C@@H](O)C(O)[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00385096-01","REGID","OC[C@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00386033-01","REGID","CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385296-01","REGID","COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2CO)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00169062-04","REGID","CC1CCCC2OC2C(=O)c2c(O)cc(O)cc2CC(=O)O1"
"Reactivity","Thiol_training_set","","NCGC00380203-01","REGID","CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCC(=O)O)C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00390629-01","REGID","N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1"
"Reactivity","Thiol_training_set","","NCGC00380650-01","REGID","CC1(C)C(O)CCC2(C)C1C(O)C=C1COC(=O)C12O"
"Reactivity","Thiol_training_set","","NCGC00249888-04","REGID","C/C1=C2/N=C(C(CC(N)=O)C2(C)CCC(=O)NCC(C)OP(=O)([O-])OC2C(CO)OC(n3c[n+]([Co+])c4cc(C)c(C)cc43)C2O)C2(C)N=C(/C(C)=C3/N=C(/C=C4\N=C1C(CCC(N)=O)C4(C)C)C(CCC(N)=O)C3(C)CC(N)=O)C(CCC(N)=O)C2(C)CC(N)=O.[C-]#N"
"Reactivity","Thiol_training_set","","NCGC00385969-01","REGID","CC1(C)CC2C(C1)C1(C)CCC13OC3(CO)C2O"
"Reactivity","Thiol_training_set","","NCGC00381099-01","REGID","C/C=C/C(O)C1OC(=O)CC1Nc1ccc(C(=O)O)cc1"
"Reactivity","Thiol_training_set","","NCGC00179804-02","REGID","CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C"
"Reactivity","Thiol_training_set","","NCGC00385655-01","REGID","C=C1C(=O)OC2CC3(C)C(CC12)C(C)=CC(O)C3OC(C)=O"
"Reactivity","Thiol_training_set","","NCGC00344391-03","REGID","CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)[S+](=O)([O-])c1ccc(F)cc1"
"Reactivity","Thiol_training_set","","NCGC00380511-01","REGID","CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00347812-02","REGID","COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2"
"Reactivity","Thiol_training_set","","NCGC00351598-08","REGID","COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC"
"Reactivity","Thiol_training_set","","NCGC00385717-01","REGID","C/C(=C\CCC(C)CCO)C(=O)O[C@@H]1[C@@H](O)[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385481-01","REGID","C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1C/C=C(/C(=O)O)C(O)CO"
"Reactivity","Thiol_training_set","","NCGC00485083-01","REGID","CCOc1ccc(Cc2nc(-c3c(C)nc4ccccn34)cs2)cc1"
"Reactivity","Thiol_training_set","","NCGC00042134-05","REGID","CC(=O)NC(Cc1ccccc1)C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00384900-01","REGID","O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00380985-01","REGID","CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00384906-01","REGID","CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(c2=O)C=CC=CO1"
"Reactivity","Thiol_training_set","","NCGC00384934-01","REGID","O=C(c1ccccc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00390563-01","REGID","Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1"
"Reactivity","Thiol_training_set","","NCGC00385958-01","REGID","CCC(C)(O)C1(C(=O)O)COC(=O)C1"
"Reactivity","Thiol_training_set","","NCGC00380966-01","REGID","CC1=CC2=C(C)C(=O)C(C)(O)C(O)C2CO1"
"Reactivity","Thiol_training_set","","NCGC00384762-01","REGID","OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00179061-05","REGID","CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O"
"Reactivity","Thiol_training_set","","NCGC00379153-02","REGID","COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N[S+](C)(=O)[O-])n1"
"Reactivity","Thiol_training_set","","NCGC00384760-01","REGID","C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C"
"Reactivity","Thiol_training_set","","NCGC00023414-05","REGID","COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1"
"Reactivity","Thiol_training_set","","NCGC00179844-02","REGID","CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385986-01","REGID","COc1cc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00169210-02","REGID","C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@@H]1OC(C)=O"
"Reactivity","Thiol_training_set","","NCGC00163356-04","REGID","O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O"
"Reactivity","Thiol_training_set","","NCGC00384667-01","REGID","OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1"
"Reactivity","Thiol_training_set","","NCGC00380506-01","REGID","O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC2CCCCC2O)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385751-01","REGID","COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C(O)CC(=O)O)C2C"
"Reactivity","Thiol_training_set","","NCGC00380939-01","REGID","COc1cc(C(N)=O)nc(-c2ccccn2)c1O"
"Reactivity","Thiol_training_set","","NCGC00385915-01","REGID","C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1"
"Reactivity","Thiol_training_set","","NCGC00386074-01","REGID","COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00370721-04","REGID","Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C"
"Reactivity","Thiol_training_set","","NCGC00169009-02","REGID","C=C1C[C@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C"
"Reactivity","Thiol_training_set","","NCGC00387261-01","REGID","CCOc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1C"
"Reactivity","Thiol_training_set","","NCGC00380452-01","REGID","O=C1CCC=CC1(O)C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00274066-05","REGID","Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1"
"Reactivity","Thiol_training_set","","NCGC00385777-01","REGID","CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385696-01","REGID","CC(O)/C=C/C1(O)C(C)C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C"
"Reactivity","Thiol_training_set","","NCGC00386037-01","REGID","C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1"
"Reactivity","Thiol_training_set","","NCGC00347847-02","REGID","O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)c(O)c1"
"Reactivity","Thiol_training_set","","NCGC00381403-01","REGID","CC1CCC2C(C(=O)O)=CC3CC(C)(C)CC132"
"Reactivity","Thiol_training_set","","NCGC00247521-02","REGID","COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)cc1O)CO2"
"Reactivity","Thiol_training_set","","NCGC00384836-01","REGID","CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1"
"Reactivity","Thiol_training_set","","NCGC00380173-01","REGID","C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12"
"Reactivity","Thiol_training_set","","NCGC00167811-13","REGID","O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1"
"Reactivity","Thiol_training_set","","NCGC00379077-01","REGID","CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)C)co1"
"Reactivity","Thiol_training_set","","NCGC00381304-01","REGID","COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12"
"Reactivity","Thiol_training_set","","NCGC00385037-01","REGID","COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3OC=C(C(=O)O)C4C(O)CC(C)(O)C34)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O"
"Reactivity","Thiol_training_set","","NCGC00385823-01","REGID","COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13"
"Reactivity","Thiol_training_set","","NCGC00380520-01","REGID","CC1CC2OCC3(O)CCC(O)C(C14CC(c1ccoc1)OC4=O)C23CO"
"Reactivity","Thiol_training_set","","NCGC00389582-02","REGID","CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21"
"Reactivity","Thiol_training_set","","NCGC00385887-01","REGID","CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1"
"Reactivity","Thiol_training_set","","NCGC00380684-01","REGID","CC(C)C1=CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O)C1"
"Reactivity","Thiol_training_set","","NCGC00379057-01","REGID","Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1"
"Reactivity","Thiol_training_set","","NCGC00385808-01","REGID","COc1cc2oc(-c3ccc(O)cc3O)cc2c(OC)c1CC=C(C)C"
"Reactivity","Thiol_training_set","","NCGC00386398-03","REGID","CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1"
"Reactivity","Thiol_training_set","","NCGC00347378-02","REGID","CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2ccoc2)OC1=O"
"Reactivity","Thiol_training_set","","NCGC00384897-01","REGID","O=C(OCC(O)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00385029-01","REGID","CC(=O)c1c(C)cc2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385771-01","REGID","CC(C)(O)c1ccc2c(c1)C(=O)CC1[C@](C)(CO)CCC[C@]21C"
"Reactivity","Thiol_training_set","","NCGC00385407-01","REGID","CC(NC(=O)CC(=O)O)c1nc2ccccc2c(=O)[nH]1"
"Reactivity","Thiol_training_set","","NCGC00390359-01","REGID","OCC(Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1"
"Reactivity","Thiol_training_set","","NCGC00380624-01","REGID","CC1=C2C=C(CO)C(CO)CCC2(C)CCC1=O"
"Reactivity","Thiol_training_set","","NCGC00384573-01","REGID","O=C(/C=C/c1ccc(O)cc1)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00371145-02","REGID","Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2"
"Reactivity","Thiol_training_set","","NCGC00386303-01","REGID","O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1"
"Reactivity","Thiol_training_set","","NCGC00351540-01","REGID","O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1"
"Reactivity","Thiol_training_set","","NCGC00169586-03","REGID","CC1CCC2C(C(=O)O)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12"
"Reactivity","Thiol_training_set","","NCGC00389816-01","REGID","CC(=O)Oc1cc2c(s1)CCN([C@H](C(=O)C1CC1)c1ccccc1F)C2"
"Reactivity","Thiol_training_set","","NCGC00385813-01","REGID","COc1cc(/C=C/C(=O)OC2CC(C)=C(C(=O)O)/C2=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00380850-01","REGID","C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12"
"Reactivity","Thiol_training_set","","NCGC00378622-10","REGID","C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C"
"Reactivity","Thiol_training_set","","NCGC00484066-01","REGID","C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1"
"Reactivity","Thiol_training_set","","NCGC00169154-02","REGID","COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00380507-01","REGID","O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00384838-01","REGID","COc1cc(C2Oc3c(OC)cc(CCCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C2CO)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00385422-01","REGID","CN1c2ccccc2C(=O)N2CCC3c4ccccc4NC3C21"
"Reactivity","Thiol_training_set","","NCGC00385830-01","REGID","CC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00169206-02","REGID","C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O"
"Reactivity","Thiol_training_set","","NCGC00385909-01","REGID","C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](O)[C@@]3(C)C[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00015468-06","REGID","CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1"
"Reactivity","Thiol_training_set","","NCGC00169079-02","REGID","C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00356068-01","REGID","Cc1cc(/N=N/c2ccc([S+](=O)([O-])Nc3ccccn3)cc2)c(N)cc1O"
"Reactivity","Thiol_training_set","","NCGC00385036-01","REGID","C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C"
"Reactivity","Thiol_training_set","","NCGC00390644-02","REGID","CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl"
"Reactivity","Thiol_training_set","","NCGC00381428-01","REGID","COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)=C(C)C(OO)C3/C=C(\C)CCC(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00388427-01","REGID","O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O"
"Reactivity","Thiol_training_set","","NCGC00385774-01","REGID","CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00381427-01","REGID","COC(=O)CC1CC2(C(=O)c3c(O)cccc3C2(O)C(=O)OC)C(C)O1"
"Reactivity","Thiol_training_set","","NCGC00167831-05","REGID","CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC"
"Reactivity","Thiol_training_set","","NCGC00380436-01","REGID","CC1=CC(=O)[C@]2(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00380992-01","REGID","CC1=CC2C(CC1OC1OC(CO)C(O)C(O)C1O)C(C)CC(=O)C2C(C)C"
"Reactivity","Thiol_training_set","","NCGC00385097-01","REGID","O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00381426-01","REGID","NC(=O)c1ccc(OCC2NC(=O)C3CCCN3C2=O)cc1"
"Reactivity","Thiol_training_set","","NCGC00387783-01","REGID","c1ccc(-c2cnc(Nc3ccc(OCCN4CCCC4)cc3)s2)cc1"
"Reactivity","Thiol_training_set","","NCGC00385586-01","REGID","CCC(O)C(C)C1CCC(C(C)C(=O)O)O1"
"Reactivity","Thiol_training_set","","NCGC00371089-01","REGID","Cc1cn2c(n1)Cc1ccc(Cl)cc1C(c1ccc(N)cc1)=N2"
"Reactivity","Thiol_training_set","","NCGC00380254-01","REGID","CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O"
"Reactivity","Thiol_training_set","","NCGC00386929-02","REGID","CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00385390-01","REGID","C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O"
"Reactivity","Thiol_training_set","","NCGC00380686-01","REGID","CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(=O)OC1O"
"Reactivity","Thiol_training_set","","NCGC00408906-01","REGID","COc1ccc(-n2nc3c4ccccc4[nH]cc-3c2=O)cc1"
"Reactivity","Thiol_training_set","","NCGC00385793-01","REGID","C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00384994-01","REGID","C=C(C(=O)OC)C1CCC2(C)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)C(C)C2C1O"
"Reactivity","Thiol_training_set","","NCGC00378862-01","REGID","CN[S+](=O)([O-])c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Br"
"Reactivity","Thiol_training_set","","NCGC00381166-01","REGID","CC1=CCC2C(C)(CO)CCCC2(CO)C1CO"
"Reactivity","Thiol_training_set","","NCGC00381323-01","REGID","C/C=C1\[C@H](OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1"
"Reactivity","Thiol_training_set","","NCGC00380353-01","REGID","CC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C"
"Reactivity","Thiol_training_set","","NCGC00179768-02","REGID","CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O"
"Reactivity","Thiol_training_set","","NCGC00344053-09","REGID","c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1"
"Reactivity","Thiol_training_set","","NCGC00168804-02","REGID","COc1cc(C2Oc3c(OC)cc(CCCO)cc3C2CO)ccc1O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00168813-03","REGID","C=C[C@@]12COC(=O)C(=C)C1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2"
"Reactivity","Thiol_training_set","","NCGC00169052-03","REGID","CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1"
"Reactivity","Thiol_training_set","","NCGC00379215-03","REGID","Cc1ccc([S+](=O)([O-])c2ccc([N+](=O)[O-])o2)cc1"
"Reactivity","Thiol_training_set","","NCGC00408826-01","REGID","COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12"
"Reactivity","Thiol_training_set","","NCGC00379046-01","REGID","O=C(NCc1cccs1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1"
"Reactivity","Thiol_training_set","","NCGC00347242-02","REGID","CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(C(C)(C)C)cc1"
"Reactivity","Thiol_training_set","","NCGC00485610-01","REGID","O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc([S+](=O)([O-])Nc2ccccn2)cc1"
"Reactivity","Thiol_training_set","","NCGC00347878-02","REGID","O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1"
"Reactivity","Thiol_training_set","","NCGC00485396-01","REGID","CC(C)[S+](=O)([O-])NC[C@@H]1CC(c2ccc(N3CCCC3)c(F)c2)=NO1"
"Reactivity","Thiol_training_set","","NCGC00485239-01","REGID","CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4CC1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O"
"Reactivity","Thiol_training_set","","NCGC00387761-01","REGID","O=C(O)c1cc(-c2c(-c3ccccc3)nn3ccccc23)nnc1O"
"Reactivity","Thiol_training_set","","NCGC00169423-02","REGID","C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCC1=CC(=O)OC1O"
"Reactivity","Thiol_training_set","","NCGC00385396-01","REGID","CC1=C2C(=O)C=C(CO)C2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1"
"Reactivity","Thiol_training_set","","NCGC00384878-01","REGID","C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCO"
"Reactivity","Thiol_training_set","","NCGC00371031-01","REGID","N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1"
"Reactivity","Thiol_training_set","","NCGC00380210-01","REGID","CC/C=C\CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00381257-01","REGID","C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00386373-01","REGID","COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC"
"Reactivity","Thiol_training_set","","NCGC00169955-02","REGID","OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385219-01","REGID","C=C1C(=O)OC2C1CCC(=C)C1CC(OC(C)=O)C(=C)C12"
"Reactivity","Thiol_training_set","","NCGC00380816-01","REGID","C=CC(C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00380175-01","REGID","Cc1ccc(C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1"
"Reactivity","Thiol_training_set","","NCGC00168851-03","REGID","O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccc(O)cc1"
"Reactivity","Thiol_training_set","","NCGC00380706-01","REGID","C[C@@H]1C[C@@H](O)[C@@]2(CO)C(CO)=CCC[C@@H]2[C@@]12C[C@@H](c1ccoc1)OC2=O"
"Reactivity","Thiol_training_set","","NCGC00385339-01","REGID","O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00169695-02","REGID","COc1ccc(C2Oc3c(OC)cc(CCCO)cc3C2COC2OC(CO)C(O)C(O)C2O)cc1OC"
"Reactivity","Thiol_training_set","","NCGC00380773-01","REGID","CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2(O)C(OC)O1"
"Reactivity","Thiol_training_set","","NCGC00385463-01","REGID","C=C1C(=O)OC2/C=C(\C)CC/C=C(\C=O)C(OC)C(OC(=O)C(C)CC)C12"
"Reactivity","Thiol_training_set","","NCGC00385165-01","REGID","COc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1"
"Reactivity","Thiol_training_set","","NCGC00263204-10","REGID","Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1"
"Reactivity","Thiol_training_set","","NCGC00380670-01","REGID","CC(O)CCC1C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(O)CC1(C)C"
"Reactivity","Thiol_training_set","","NCGC00169584-03","REGID","COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C"
"Reactivity","Thiol_training_set","","NCGC00385161-01","REGID","CCC1C(=O)OC23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@@H]12)[C@@H]43"
"Reactivity","Thiol_training_set","","NCGC00381392-01","REGID","CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O"
"Reactivity","Thiol_training_set","","NCGC00183019-01","REGID","CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2"
"Reactivity","Thiol_training_set","","NCGC00380637-01","REGID","C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CC/C=C/C"
"Reactivity","Thiol_training_set","","NCGC00480746-01","REGID","C=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccccc21"
"Reactivity","Thiol_training_set","","NCGC00346489-03","REGID","CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1"
"Reactivity","Thiol_training_set","","NCGC00385616-01","REGID","C=C1C(=O)O[C@H]2CC(=C)[C@H]3CC[C@@](C)(O)[C@@H]3CC12"
"Reactivity","Thiol_training_set","","NCGC00385017-01","REGID","C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H]2O)OC=C2C(=O)OCC[C@]21O"
"Reactivity","Thiol_training_set","","NCGC00381092-01","REGID","CC(=O)c1c(C)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00384977-01","REGID","O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00481652-01","REGID","CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1"
"Reactivity","Thiol_training_set","","NCGC00485395-01","REGID","O=[N+]([O-])c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1"
"Reactivity","Thiol_training_set","","NCGC00384577-01","REGID","OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00380499-01","REGID","CC(/C=C/[C@]1(O)[C@@]2(C)CO[C@@]1(C)C[C@@H](O)C2)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00408813-01","REGID","CN(CCc1ccc(Nc2ncc(-c3cccnc3)s2)cc1)Cc1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00168975-03","REGID","C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O"
"Reactivity","Thiol_training_set","","NCGC00384989-01","REGID","CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385998-01","REGID","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@]2(C)O"
"Reactivity","Thiol_training_set","","NCGC00169030-02","REGID","C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385104-01","REGID","O=C(OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00384783-01","REGID","CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23"
"Reactivity","Thiol_training_set","","NCGC00380426-01","REGID","COC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)CC[C@H]3C(=O)C=C(CC[C@@H]21)C3O"
"Reactivity","Thiol_training_set","","NCGC00386145-01","REGID","C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385262-01","REGID","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C"
"Reactivity","Thiol_training_set","","NCGC00385078-01","REGID","C/C=C/c1ccc2oc(-c3ccc(O)c(OC)c3)c(C)c2c1"
"Reactivity","Thiol_training_set","","NCGC00379144-01","REGID","COc1ccc(NC(=O)N2CCc3c2ccc2ccccc32)cc1N1CCN(C)CC1"
"Reactivity","Thiol_training_set","","NCGC00092314-06","REGID","CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23"
"Reactivity","Thiol_training_set","","NCGC00380701-01","REGID","C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@@]23OC(=O)C(COC)=C13"
"Reactivity","Thiol_training_set","","NCGC00385848-01","REGID","CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32"
"Reactivity","Thiol_training_set","","NCGC00387022-02","REGID","CN(C)CCC(CSc1ccccc1)Nc1ccc([S+](=O)([O-])NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]"
"Reactivity","Thiol_training_set","","NCGC00381353-01","REGID","CC1CCC2(C=O)C(CO)=CCCC2C1(C)CC(=O)O"
"Reactivity","Thiol_training_set","","NCGC00378942-02","REGID","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2"
"Reactivity","Thiol_training_set","","NCGC00384987-01","REGID","COc1ccc(CC(NC(C)=O)C(=O)O)cc1"
"Reactivity","Thiol_training_set","","NCGC00169704-02","REGID","O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00390638-01","REGID","COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1"
"Reactivity","Thiol_training_set","","NCGC00386293-08","REGID","C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1"
"Reactivity","Thiol_training_set","","NCGC00379036-01","REGID","c1cc(NC2CCNCC2)nc(-c2cnc3ccccn23)c1"
"Reactivity","Thiol_training_set","","NCGC00384740-01","REGID","CC1=C2CC(O)(C(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(C)C2CC1=O"
"Reactivity","Thiol_training_set","","NCGC00385483-01","REGID","CC1CCC2C(C(=O)O)=CC3(O)CC(C)(C)CC123"
"Reactivity","Thiol_training_set","","NCGC00385550-01","REGID","N#CCc1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00384888-01","REGID","C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12"
"Reactivity","Thiol_training_set","","NCGC00095709-08","REGID","Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C"
"Reactivity","Thiol_training_set","","NCGC00385181-01","REGID","COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O"
"Reactivity","Thiol_training_set","","NCGC00385320-01","REGID","COc1cc(C(O)C(CO)Oc2ccc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2OC)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00385039-01","REGID","C=C1C(=O)OC2/C=C(\C)CC/C=C(\CO)CC(O)C12"
"Reactivity","Thiol_training_set","","NCGC00386708-02","REGID","Cn1c2ccc(NC(=O)c3ccccc3)cc2c(=O)n2nc(C(=O)O)cc12"
"Reactivity","Thiol_training_set","","NCGC00378972-01","REGID","O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1"
"Reactivity","Thiol_training_set","","NCGC00385893-01","REGID","COc1ccc(C(OC2OC(CO)C(O)C(O)C2O)C(C)O)cc1"
"Reactivity","Thiol_training_set","","NCGC00031503-02","REGID","Oc1ccc(CNc2ccccc2F)c2cccnc12"
"Reactivity","Thiol_training_set","","NCGC00385776-01","REGID","C/C=C(\C)C(=O)OC1C[C@@]2(COC(C)=O)O[C@H]2/C=C\[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12"
"Reactivity","Thiol_training_set","","NCGC00385503-01","REGID","OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00387088-01","REGID","CCN(CCNC(=O)Nc1ccccc1Br)c1cccc(C)c1"
"Reactivity","Thiol_training_set","","NCGC00263936-02","REGID","O=C(O[C@H]1CN2CCC1CC2)C1NCc2ccccc2[C@@H]1c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00387230-01","REGID","Nc1c(-c2ccccc2)nc(Cl)c2c([O-])n[nH]c(=O)c12"
"Reactivity","Thiol_training_set","","NCGC00378620-04","REGID","CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F"
"Reactivity","Thiol_training_set","","NCGC00381132-01","REGID","C/C=C(\C)C(=O)OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00385668-01","REGID","COc1cc(O)cc(/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1"
"Reactivity","Thiol_training_set","","NCGC00380281-01","REGID","COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12"
"Reactivity","Thiol_training_set","","NCGC00380893-01","REGID","CC(C)c1ccc(CO)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00169145-03","REGID","OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00384895-01","REGID","C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1/C=C/C(=C\C(=O)O)C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00380438-01","REGID","CC1=CC(=O)C2(OC3OC(C)C(O)C(OC(=O)/C=C/c4ccccc4)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12"
"Reactivity","Thiol_training_set","","NCGC00345024-01","REGID","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2"
"Reactivity","Thiol_training_set","","NCGC00385741-01","REGID","COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1"
"Reactivity","Thiol_training_set","","NCGC00385924-01","REGID","C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C"
"Reactivity","Thiol_training_set","","NCGC00378704-01","REGID","COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1"
"Reactivity","Thiol_training_set","","NCGC00381398-01","REGID","CCC(C)/C=C(C)/C=C/C(=O)C1CCC(O)C(C)(O)C1=O"
"Reactivity","Thiol_training_set","","NCGC00386619-01","REGID","CCOCCn1nc(CC)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21"
"Reactivity","Thiol_training_set","","NCGC00402264-02","REGID","Cc1ccc([S+](=O)([O-])Nc2ccccc2N2CCCCC2)s1"
"Reactivity","Thiol_training_set","","NCGC00402349-02","REGID","CCOC(=O)c1cccc(CNc2ccc(N(C)C(=O)Nc3ccccc3)cc2)c1"
"Reactivity","Thiol_training_set","","NCGC00389715-01","REGID","Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1"
"Reactivity","Thiol_training_set","","NCGC00389508-02","REGID","O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1"
"Reactivity","Thiol_training_set","","NCGC00386431-02","REGID","CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1"
"Reactivity","Thiol_training_set","","NCGC00385470-01","REGID","CC(=O)/C=C/C1(O)C(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C"
"Reactivity","Thiol_training_set","","NCGC00263144-11","REGID","C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1"
"Reactivity","Thiol_training_set","","NCGC00169258-03","REGID","C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21"
"Reactivity","Thiol_training_set","","NCGC00389324-01","REGID","Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1"
"Reactivity","Thiol_training_set","","NCGC00380501-01","REGID","CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1"
"Reactivity","Thiol_training_set","","NCGC00168819-02","REGID","CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00380418-01","REGID","CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1"
"Reactivity","Thiol_training_set","","NCGC00384905-01","REGID","C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385849-01","REGID","CC1=CC(=O)C(=C(C)C)CC2C(C)(O)CCC12O"
"Reactivity","Thiol_training_set","","NCGC00385358-01","REGID","C/C=C(\C)C1C(C)=CC2CCC(O[S+](=O)([O-])O)C(C)C2C1/C=C/C=C/C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00385752-02","REGID","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C"
"Reactivity","Thiol_training_set","","NCGC00380603-02","REGID","CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C(=O)O)cc1"
"Reactivity","Thiol_training_set","","NCGC00381090-01","REGID","CC(=O)c1c(C)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00347876-02","REGID","C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)C(=O)C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00385739-01","REGID","C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C(=O)O)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00345798-06","REGID","CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21"
"Reactivity","Thiol_training_set","","NCGC00380886-01","REGID","C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21"
"Reactivity","Thiol_training_set","","NCGC00380817-01","REGID","O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O"
"Reactivity","Thiol_training_set","","NCGC00385011-01","REGID","O=C(O)Cc1cn([C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12"
"Reactivity","Thiol_training_set","","NCGC00386304-02","REGID","COc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12"
"Reactivity","Thiol_training_set","","NCGC00380878-01","REGID","O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCOC1OC(CO)C(O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00380683-01","REGID","COC1OC(O)C2(CCC3(O2)C(C)CC2OC(=O)C4(C)CCCC3(C)C24)C1O"
"Reactivity","Thiol_training_set","","NCGC00386405-01","REGID","C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1"
"Reactivity","Thiol_training_set","","NCGC00380938-01","REGID","CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1"
"Reactivity","Thiol_training_set","","NCGC00380558-01","REGID","C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)CC(O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00381006-01","REGID","O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O"
"Reactivity","Thiol_training_set","","NCGC00263136-04","REGID","CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC"
"Reactivity","Thiol_training_set","","NCGC00385254-01","REGID","CC(C)CCC1(O)C(=O)C(C)(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C1O"
"Reactivity","Thiol_training_set","","NCGC00402240-03","REGID","COc1cc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)cc2ccccc12"
"Reactivity","Thiol_training_set","","NCGC00386113-01","REGID","CC(=O)/C=C/C1(O)C(C)=CC(=O)CC1(C)C"
"Reactivity","Thiol_training_set","","NCGC00381328-01","REGID","CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1"
"Reactivity","Thiol_training_set","","NCGC00347668-02","REGID","COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@H]3C4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1"
"Reactivity","Thiol_training_set","","NCGC00380740-01","REGID","COc1cc2c(cc1O)C1(C)CCC(O)C(C)(C)C1CC2=O"
"Reactivity","Thiol_training_set","","NCGC00485886-01","REGID","COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O"
"Reactivity","Thiol_training_set","","NCGC00378840-01","REGID","Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12"
"Reactivity","Thiol_training_set","","NCGC00380580-01","REGID","CC(=O)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00178007-02","REGID","C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385101-01","REGID","CC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@@H](OC(=O)C3=CCC(C(C)(C)O)CC3)[C@H](O)[C@@H](O)[C@@H]2O)CC1"
"Reactivity","Thiol_training_set","","NCGC00244252-07","REGID","Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc([S+](=O)([O-])NC(C)(C)C)c1"
"Reactivity","Thiol_training_set","","NCGC00385019-01","REGID","O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1ccc(O)cc1"
"Reactivity","Thiol_training_set","","NCGC00385258-01","REGID","C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C(O)C[C@]43C)[C@@H]2[C@]1(C)O"
"Reactivity","Thiol_training_set","","NCGC00380852-01","REGID","COc1ccc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)cc1OC"
"Reactivity","Thiol_training_set","","NCGC00247735-03","REGID","c1cnc2cc3c(cc2n1)C1CNCC3C1"
"Reactivity","Thiol_training_set","","NCGC00379050-01","REGID","COc1cc(N2CCOCC2)ccc1NC(=O)c1csc(-c2cccnc2)n1"
"Reactivity","Thiol_training_set","","NCGC00380943-01","REGID","C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C(=O)O)=C/CC1"
"Reactivity","Thiol_training_set","","NCGC00381142-01","REGID","CC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3"
"Reactivity","Thiol_training_set","","NCGC00381387-02","REGID","CC1CCC(=O)CC(O)C(O)CC(=O)O1"
"Reactivity","Thiol_training_set","","NCGC00381305-01","REGID","CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12"
"Reactivity","Thiol_training_set","","NCGC00345786-04","REGID","CN1CCc2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1"
"Reactivity","Thiol_training_set","","NCGC00380213-01","REGID","CC(=O)CCC1=C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C"
"Reactivity","Thiol_training_set","","NCGC00386029-01","REGID","OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1"
"Reactivity","Thiol_training_set","","NCGC00380309-01","REGID","CC1=CC2=C(C)C(=O)[C@](C)(O)[C@H](O)C2=CO1"
"Reactivity","Thiol_training_set","","NCGC00385766-01","REGID","COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00386290-04","REGID","CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O"
"Reactivity","Thiol_training_set","","NCGC00379111-01","REGID","Cc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1Cl"
"Reactivity","Thiol_training_set","","NCGC00385868-01","REGID","COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00381053-01","REGID","C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385130-01","REGID","COc1ccc(C(O)C(C)OC2OC(CO)C(O)C(O)C2O)cc1"
"Reactivity","Thiol_training_set","","NCGC00380250-01","REGID","C/C=C/C=C/C(O)=C1\C(=O)C(C)=C(O)[C@@]2(C)OC(=O)[C@@](C)(NC(=O)/C=C/C(=O)O)[C@@H]12"
"Reactivity","Thiol_training_set","","NCGC00169103-03","REGID","CC1CC(=O)C2=C(C1)C1OC1C1(O)C2C(=O)c2cccc(O)c2C1O"
"Reactivity","Thiol_training_set","","NCGC00384680-01","REGID","C=C1CC/C=C(/CO)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O"
"Reactivity","Thiol_training_set","","NCGC00381009-01","REGID","CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00385457-01","REGID","COc1cc2c3c(cc4ccccc4c3c1O)NC2=O"
"Reactivity","Thiol_training_set","","NCGC00386503-01","REGID","CN1CCN(C2=Nc3ccccc3Nc3ccc(O)cc32)CC1"
"Reactivity","Thiol_training_set","","NCGC00385897-01","REGID","CC(O)/C=C/C1(O)C2(C)COC1(C)CC(O)C2"
"Reactivity","Thiol_training_set","","NCGC00386618-01","REGID","COc1cc(Nc2nc3ccccc3nc2N[S+](=O)([O-])c2cccc(NC(=O)c3ccc(C)c(OC)c3)c2)cc(OC)c1"
"Reactivity","Thiol_training_set","","NCGC00384868-01","REGID","CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1"
"Reactivity","Thiol_training_set","","NCGC00385761-01","REGID","C/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1"
"Reactivity","Thiol_training_set","","NCGC00385163-01","REGID","C=C1C(=O)OC[C@@H]1C/C=C(\C)CC1CC(C)C(=O)O1"
"Reactivity","Thiol_training_set","","NCGC00385102-01","REGID","COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1"
"Reactivity","Thiol_training_set","","NCGC00181795-03","REGID","Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1"
"Reactivity","Thiol_training_set","","NCGC00381086-01","REGID","CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C(=O)CC5=C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00370929-02","REGID","O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1"
"Reactivity","Thiol_training_set","","NCGC00346497-02","REGID","C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1"
"Reactivity","Thiol_training_set","","NCGC00168800-03","REGID","O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1"
"Reactivity","Thiol_training_set","","NCGC00385949-01","REGID","CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1=O"
"Reactivity","Thiol_training_set","","NCGC00380503-01","REGID","O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00380736-01","REGID","C/C=C(\C)[C@@H]1C(C)=C[C@@H]2[C@H]([C@@H]1/C=C/C=C/C(=O)O)[C@@H](C)CC[C@@H]2O"
"Reactivity","Thiol_training_set","","NCGC00385872-01","REGID","C=C1CC2OC(=O)C(=C)C2C(O)/C=C(\C)CCC1O"
"Reactivity","Thiol_training_set","","NCGC00385145-01","REGID","COc1cc(CC2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00347844-02","REGID","NC1Nc2ccccc2C1(N)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC1=O"
"Reactivity","Thiol_training_set","","NCGC00380698-01","REGID","CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)c(O)c3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00179809-02","REGID","C=C1C(=O)OC2CC(C)C(CCC(C)O)=CCC12"
"Reactivity","Thiol_training_set","","NCGC00385351-01","REGID","O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1"
"Reactivity","Thiol_training_set","","NCGC00345852-02","REGID","CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12"
"Reactivity","Thiol_training_set","","NCGC00381456-01","REGID","CC1(C)CCCC2(C)C(CO)C(CO)=CCC12"
"Reactivity","Thiol_training_set","","NCGC00169773-02","REGID","C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1"
"Reactivity","Thiol_training_set","","NCGC00389791-02","REGID","Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1"
"Reactivity","Thiol_training_set","","NCGC00385720-01","REGID","C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00386306-06","REGID","C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1"
"Reactivity","Thiol_training_set","","NCGC00389622-01","REGID","Nc1nc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2"
"Reactivity","Thiol_training_set","","NCGC00385959-01","REGID","C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1"
"Reactivity","Thiol_training_set","","NCGC00159570-03","REGID","OCc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1"
"Reactivity","Thiol_training_set","","NCGC00384788-01","REGID","C=C1C(=O)OC2/C=C(\CO)CC/C=C(\C=O)C(O)C(OC(=O)C(C)CC)C12"
"Reactivity","Thiol_training_set","","NCGC00018218-17","REGID","CC1=NN(c2ccccc2)C(=O)C1"
"Reactivity","Thiol_training_set","","NCGC00386816-01","REGID","N#Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1C(F)(F)F"
"Reactivity","Thiol_training_set","","NCGC00385147-01","REGID","OC[C@H]1O[C@@H](Oc2ccc(O)c3cccc(O)c23)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00380729-01","REGID","CC1(C)C=CN2C(=O)C3=CCCN3C(=O)[C@@H]2C[C@@]12Nc1ccccc1C2=O"
"Reactivity","Thiol_training_set","","NCGC00384664-01","REGID","COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1"
"Reactivity","Thiol_training_set","","NCGC00386063-01","REGID","CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C=CC(=O)C3(C)C1C2"
"Reactivity","Thiol_training_set","","NCGC00167519-07","REGID","O=C(O)CCn1c2c(c3ccccc31)C[C@H](N[S+](=O)([O-])c1ccc(F)cc1)CC2"
"Reactivity","Thiol_training_set","","NCGC00385093-01","REGID","O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00408808-01","REGID","COc1cccc(NC[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1"
"Reactivity","Thiol_training_set","","NCGC00386026-01","REGID","C=C(CCC1C(C)(O)CCC2C(C)(C)C(O)CCC12C)C(O)CO"
"Reactivity","Thiol_training_set","","NCGC00385878-01","REGID","CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43"
"Reactivity","Thiol_training_set","","NCGC00380991-01","REGID","CCC1=C(C)C(=O)C(C)CC12C(=O)CCC2C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00381121-01","REGID","CC1=CC2(O)/C=C/C(C)(O)C(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C"
"Reactivity","Thiol_training_set","","NCGC00385866-02","REGID","CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385149-01","REGID","COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccccc3/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC"
"Reactivity","Thiol_training_set","","NCGC00385045-01","REGID","CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O"
"Reactivity","Thiol_training_set","","NCGC00385920-01","REGID","C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC"
"Reactivity","Thiol_training_set","","NCGC00385709-01","REGID","C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385109-01","REGID","C=C1C(=O)OC2/C=C(\CO)CC/C=C(\C=O)C(OC)C(OC(=O)C(C)CC)C12"
"Reactivity","Thiol_training_set","","NCGC00385589-01","REGID","CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(C(C)O)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O"
"Reactivity","Thiol_training_set","","NCGC00169681-03","REGID","O=C(OCC1=CC(O)C2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00384786-01","REGID","COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C(C)C(=O)CC12"
"Reactivity","Thiol_training_set","","NCGC00384804-01","REGID","COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1"
"Reactivity","Thiol_training_set","","NCGC00180624-03","REGID","COc1ccc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1O"
"Reactivity","Thiol_training_set","","NCGC00381034-01","REGID","CC12CC(O)C(O)C=C1c1cc(O)cc(O)c1C(=O)O2"
"Reactivity","Thiol_training_set","","NCGC00386768-04","REGID","O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1"
"Reactivity","Thiol_training_set","","NCGC00390661-01","REGID","C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4CC4)c(Cl)cc3O)CC2)C1"
"Reactivity","Thiol_training_set","","NCGC00485432-01","REGID","CC1=CC(=O)[C@@]2(C(C)C)C[C@@H]12"
"Reactivity","Thiol_training_set","","NCGC00379100-01","REGID","O=C(Nc1ccccc1C(=O)Nc1ccc(CCO)cc1)c1ccc([N+](=O)[O-])cc1"
"Reactivity","Thiol_training_set","","NCGC00380529-01","REGID","CC1CC=C2C1CC1(O)C(=O)CC2(C)C1(C)CO"
"Reactivity","Thiol_training_set","","NCGC00386579-01","REGID","COc1cc(N2CCN(C)CC2)ccc1N"
"Reactivity","Thiol_training_set","","NCGC00385680-01","REGID","O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00385309-01","REGID","C/C1=C\CCC2=C[C@@H](OC2=O)c2c(C)coc2C1"
"Reactivity","Thiol_training_set","","NCGC00381179-01","REGID","O=C1OC(c2ccc(O)cc2)C(O)=C1Cc1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00384796-01","REGID","CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21"
"Reactivity","Thiol_training_set","","NCGC00380871-01","REGID","O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1"
"Reactivity","Thiol_training_set","","NCGC00385632-01","REGID","CC1(C)C[C@H]2C=C(C=O)[C@]3(C(=O)O)C[C@]3(C)[C@H]2C1"
"Reactivity","Thiol_training_set","","NCGC00347650-02","REGID","COc1ccc2c(c1)OC[C@]1(O)c3cc4c(cc3O[C@H]21)OCO4"
"Reactivity","Thiol_training_set","","NCGC00169701-03","REGID","COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00346486-05","REGID","CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12"
"Reactivity","Thiol_training_set","","NCGC00095344-03","REGID","CC1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1"
"Reactivity","Thiol_training_set","","MLS000033224-02","REGID","O=S(=O)(c1ccc(S(=O)(=O)n2cnc3ccccc32)cc1)N1CCCCCC1"
"Reactivity","Thiol_training_set","","NCGC00384185-01","REGID","CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12"
"Reactivity","Thiol_training_set","","NCGC00180745-02","REGID","C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1"
"Reactivity","Thiol_training_set","","NCGC00179629-03","REGID","CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12"
"Reactivity","Thiol_training_set","","NCGC00168892-03","REGID","C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00345791-09","REGID","COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2[S+](=O)([O-])C(C)C)n1"
"Reactivity","Thiol_training_set","","NCGC00386754-01","REGID","C=C(C)[C@@H]1CC=C(COC(=O)NC(=O)c2ncn3c(=O)n(C)nnc23)CC1"
"Reactivity","Thiol_training_set","","NCGC00385842-01","REGID","O=C(O)CC1(O)C(=O)Nc2ccccc21"
"Reactivity","Thiol_training_set","","NCGC00386039-01","REGID","COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)c(O)c3)C(O)C(O)C12"
"Reactivity","Thiol_training_set","","NCGC00380334-01","REGID","CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1"
"Reactivity","Thiol_training_set","","NCGC00384823-01","REGID","CC1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)CC(OC(=O)/C=C/c3ccc(O)cc3)C12"
"Reactivity","Thiol_training_set","","NCGC00390618-01","REGID","CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1"
"Reactivity","Thiol_training_set","","NCGC00485151-01","REGID","COC(=O)Cc1cc2c(c([N+](=O)[O-])c1)N(C(=O)CC[C@H](N)C(=O)O)CC2"
"Reactivity","Thiol_training_set","","NCGC00169593-02","REGID","OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385595-01","REGID","O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00384202-01","REGID","CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1"
"Reactivity","Thiol_training_set","","NCGC00380255-01","REGID","CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1"
"Reactivity","Thiol_training_set","","NCGC00381369-01","REGID","CC1C(=O)CC2C3C(O)CC(C(=O)O)C12CC3(C)C"
"Reactivity","Thiol_training_set","","NCGC00381277-01","REGID","CCC/C=C/C=C/C1CC(O)C(O)C(=O)C1CO"
"Reactivity","Thiol_training_set","","NCGC00381119-01","REGID","CC(=O)CC1CCC(C(C)C(=O)OCC(O)CO)O1"
"Reactivity","Thiol_training_set","","NCGC00370919-02","REGID","C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12"
"Reactivity","Thiol_training_set","","NCGC00380626-01","REGID","CC(C)(O)/C=C/C1=CC(=O)[C@@](C)(O)C[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00381105-01","REGID","C=C(C(=O)O)C1CC(O)C2(C)CCCC(C)(O)C2C1"
"Reactivity","Thiol_training_set","","NCGC00380393-01","REGID","C[C@@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312"
"Reactivity","Thiol_training_set","","NCGC00385711-01","REGID","CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CC(=O)O)C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00169478-03","REGID","CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00384741-01","REGID","CC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O"
"Reactivity","Thiol_training_set","","NCGC00387777-01","REGID","CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C"
"Reactivity","Thiol_training_set","","NCGC00385020-01","REGID","C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)O)[C@@H]3C[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00380171-01","REGID","COC(=O)CC(C)(O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1"
"Reactivity","Thiol_training_set","","NCGC00381424-01","REGID","COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2/C=C/C(C)=O)c1C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00385033-01","REGID","CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1"
"Reactivity","Thiol_training_set","","NCGC00351481-01","REGID","O=C(NO)c1cnc(N2CCN([S+](=O)([O-])c3ccc4ccccc4c3)CC2)nc1"
"Reactivity","Thiol_training_set","","NCGC00381281-01","REGID","CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00381242-01","REGID","CCC/C=C/C=C/C1CC(O)C2(O)C(=O)OCC12"
"Reactivity","Thiol_training_set","","NCGC00384584-01","REGID","C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00380741-01","REGID","C=C(C(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CO"
"Reactivity","Thiol_training_set","","NCGC00385664-01","REGID","O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12"
"Reactivity","Thiol_training_set","","NCGC00386064-01","REGID","COc1c(-c2ccc(O)cc2)cc(OC)c2c1oc1cc(O)c(OC3OC(CO)C(O)C3O)cc12"
"Reactivity","Thiol_training_set","","NCGC00371158-01","REGID","O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccccn2)C1"
"Reactivity","Thiol_training_set","","NCGC00380424-01","REGID","NC(=O)C1=CC2C3C=CC2C(OC3=O)O1"
"Reactivity","Thiol_training_set","","NCGC00384984-01","REGID","O=C(O)c1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O"
"Reactivity","Thiol_training_set","","NCGC00385294-01","REGID","CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc21"
"Reactivity","Thiol_training_set","","NCGC00385562-01","REGID","C/C(=C\CCC(C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC[C@](C)(O)[C@@H]23)C(O)[C@@H](O)C1O"
"Reactivity","Thiol_training_set","","NCGC00263155-05","REGID","O=C(/C=C/c1cccc([S+](=O)([O-])Nc2ccccc2)c1)NO"
"Reactivity","Thiol_training_set","","NCGC00370882-01","REGID","COC(=O)c1sccc1[S+](=O)([O-])Nc1ccc(Nc2ccccc2)cc1OC"
"Reactivity","Thiol_training_set","","NCGC00385814-01","REGID","CC1=CC(=O)CC(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(O)/C=C/C(C)=C/C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00370730-07","REGID","COc1ccc([S+](=O)([O-])Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC"
"Reactivity","Thiol_training_set","","NCGC00385908-01","REGID","CC(=O)OC1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C"
"Reactivity","Thiol_training_set","","NCGC00385977-01","REGID","COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1CC=C(C)C"
"Reactivity","Thiol_training_set","","NCGC00385978-01","REGID","OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385579-01","REGID","CC1CCCCCCCc2cc(O)cc(O)c2C(=O)O1"
"Reactivity","Thiol_training_set","","NCGC00169138-03","REGID","C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00381252-01","REGID","CC(=O)OC1C(=O)C2C3OCC4=C3[C@@](C)(CC[C@@H]4O)CC[C@]2(C)[C@H]1C(C)C"
"Reactivity","Thiol_training_set","","NCGC00142605-04","REGID","OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00345836-02","REGID","O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1"
"Reactivity","Thiol_training_set","","NCGC00179753-02","REGID","COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@H]43)O[C@H]2C)cc1O"
"Reactivity","Thiol_training_set","","NCGC00169858-03","REGID","COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1"
"Reactivity","Thiol_training_set","","NCGC00347064-04","REGID","COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12"
"Reactivity","Thiol_training_set","","NCGC00347808-02","REGID","CC1C/C=C/C(O)C(O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1"
"Reactivity","Thiol_training_set","","NCGC00169906-03","REGID","COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C"
"Reactivity","Thiol_training_set","","NCGC00370899-02","REGID","Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1C(c1cccnc1)N2"
"Reactivity","Thiol_training_set","","NCGC00386479-01","REGID","Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1"
"Reactivity","Thiol_training_set","","NCGC00387231-01","REGID","O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1"
"Reactivity","Thiol_training_set","","NCGC00385179-01","REGID","C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1"
"Reactivity","Thiol_training_set","","NCGC00384818-01","REGID","O=C(OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00386927-01","REGID","Cc1ccc(C)c(NC(=O)CN[S+](=O)([O-])c2ccc3[nH]c(=O)oc3c2)c1"
"Reactivity","Thiol_training_set","","NCGC00485180-01","REGID","CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(C(F)(F)F)c1"
"Reactivity","Thiol_training_set","","NCGC00385411-01","REGID","COC(=O)C1(O)C(OC(C)=O)CCC2C3(CC(c4ccoc4)OC3=O)C(C)=CCC21C(=O)OC"
"Reactivity","Thiol_training_set","","NCGC00385775-01","REGID","COc1c2cc(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1"
"Reactivity","Thiol_training_set","","NCGC00179785-03","REGID","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O"
"Reactivity","Thiol_training_set","","NCGC00385368-01","REGID","OC/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1"
"Reactivity","Thiol_training_set","","NCGC00385657-01","REGID","CC(=O)/C=C/C1C(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C"
"Reactivity","Thiol_training_set","","NCGC00384503-01","REGID","C=C1C(=O)OC2/C=C(\C)C3=CC(=O)C(C)(CC(OC(=O)/C(C)=C/COC(C)=O)C12)O3"
"Reactivity","Thiol_training_set","","NCGC00385797-01","REGID","C=C(C)C(O)COc1ccc(CC(=O)O)cc1"
"Reactivity","Thiol_training_set","","NCGC00180355-02","REGID","O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c(O)cccc21"
"Reactivity","Thiol_training_set","","NCGC00378875-01","REGID","CN[S+](=O)([O-])c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl"
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"Reactivity","Thiol_training_set","","NCGC00380710-01","REGID","CC1(C)O[C@@]2(C)CC[C@@H]1C[C@@H]2OC1OC(CO)C(O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00385377-01","REGID","CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00271415-03","REGID","CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C"
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"Reactivity","Thiol_training_set","","NCGC00385301-01","REGID","C=C(C(=O)O)[C@H]1C[C@]2(C)[C@@H](O)CC[C@]23O[C@H]1C[C@@H]3C"
"Reactivity","Thiol_training_set","","NCGC00380695-01","REGID","CC(=O)c1c(O)cc2c(c1C)C(=O)CC(O)C2"
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"Reactivity","Thiol_training_set","","NCGC00168973-03","REGID","CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32"
"Reactivity","Thiol_training_set","","NCGC00381068-01","REGID","C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(C#N)c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385429-01","REGID","C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O"
"Reactivity","Thiol_training_set","","NCGC00385626-01","REGID","COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12"
"Reactivity","Thiol_training_set","","NCGC00169796-02","REGID","C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385578-01","REGID","COc1cc(O)cc2c1C(=O)OC(C)CCCCCCC2"
"Reactivity","Thiol_training_set","","NCGC00168932-02","REGID","COc1cc2occc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1CCC(=O)O"
"Reactivity","Thiol_training_set","","NCGC00384745-01","REGID","O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O"
"Reactivity","Thiol_training_set","","NCGC00385728-01","REGID","OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00390792-01","REGID","Cc1occc1C(=O)n1ccnc1"
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"Reactivity","Thiol_training_set","","NCGC00379004-01","REGID","Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1"
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"Reactivity","Thiol_training_set","","NCGC00385941-01","REGID","CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O"
"Reactivity","Thiol_training_set","","NCGC00385947-01","REGID","O=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O"
"Reactivity","Thiol_training_set","","NCGC00351602-05","REGID","COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"
"Reactivity","Thiol_training_set","","NCGC00384655-01","REGID","CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C"
"Reactivity","Thiol_training_set","","NCGC00386141-01","REGID","COc1cc(OC)c(/C=C/[S+](=O)([O-])Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1"
"Reactivity","Thiol_training_set","","NCGC00385247-01","REGID","C/C1=C\C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/[C@H]2OC(=O)[C@H](C)[C@@H]2CC1"
"Reactivity","Thiol_training_set","","NCGC00378806-01","REGID","Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1"
"Reactivity","Thiol_training_set","","NCGC00385983-01","REGID","COc1cc(/C=C/C=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385428-01","REGID","C/C(=C\C1CCC(C)C2CCC3(C)OC123)C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00380275-01","REGID","CC/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
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"Reactivity","Thiol_training_set","","NCGC00346739-06","REGID","CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N"
"Reactivity","Thiol_training_set","","NCGC00385276-01","REGID","C[C@@H]1C[C@@H](O)[C@@]23CO[C@]2(CO)C[C@@H](O)CC3[C@@]12CC(c1ccoc1)OC2=O"
"Reactivity","Thiol_training_set","","NCGC00380738-02","REGID","CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1"
"Reactivity","Thiol_training_set","","NCGC00385873-01","REGID","C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1"
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"Reactivity","Thiol_training_set","","NCGC00389279-01","REGID","Cc1ccc(C(=O)N(CCCN)C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1"
"Reactivity","Thiol_training_set","","NCGC00384572-01","REGID","COc1cc(C2Oc3c(O)cc(CCCO)cc3C2CO)ccc1O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00380205-01","REGID","CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCNC(=N)N)C(=O)O"
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"Reactivity","Thiol_training_set","","NCGC00378997-05","REGID","CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(O[S+](=O)([O-])O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1"
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"Reactivity","Thiol_training_set","","NCGC00346500-05","REGID","Cc1ccc([N+](=O)[O-])cc1[S+](=O)([O-])N(C)/N=C/c1cnc2ccc(Br)cn12"
"Reactivity","Thiol_training_set","","NCGC00381154-01","REGID","CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00385466-01","REGID","C=C1[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00380172-01","REGID","COC(=O)C(C)C1CCC2(C)C(=O)C=CC(C)(O)C2C1O"
"Reactivity","Thiol_training_set","","NCGC00380707-01","REGID","C[C@]12CCC[C@](C)(C(=O)O)C1[C@@H](O)[C@@H](O)C13CC(CCC12)C(CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3"
"Reactivity","Thiol_training_set","","NCGC00387032-01","REGID","COc1cc(Nc2nc3ccccc3nc2N[S+](=O)([O-])c2ccc(NC(=O)c3ccc(OC)c(C)c3)cc2)cc(OC)c1"
"Reactivity","Thiol_training_set","","NCGC00384162-01","REGID","O=C(O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12"
"Reactivity","Thiol_training_set","","NCGC00385313-01","REGID","C=C(C)[C@H]1C[C@@H](O)C(=C)CC[C@@H](O)C(=C)[C@@H](O)C1"
"Reactivity","Thiol_training_set","","NCGC00381439-01","REGID","CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1CO"
"Reactivity","Thiol_training_set","","NCGC00180760-02","REGID","C/C(CO)=C1/CCC23COC(C2)C(O)(C(=O)O)CCC13"
"Reactivity","Thiol_training_set","","NCGC00380633-02","REGID","O=C1NC(Cc2ccccc2)C(=O)N2CCCC12"
"Reactivity","Thiol_training_set","","NCGC00168971-02","REGID","COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00263205-06","REGID","CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21"
"Reactivity","Thiol_training_set","","NCGC00390411-01","REGID","CC(C)C(CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1"
"Reactivity","Thiol_training_set","","NCGC00247743-01","REGID","CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1"
"Reactivity","Thiol_training_set","","NCGC00380451-01","REGID","CC12CC(c3ccoc3)OC(=O)C1CCC1(C)C2CCC(O)C1(C)O"
"Reactivity","Thiol_training_set","","NCGC00015571-07","REGID","O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O"
"Reactivity","Thiol_training_set","","NCGC00387772-02","REGID","N#C/C(=C1\Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1"
"Reactivity","Thiol_training_set","","NCGC00380690-01","REGID","O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00384200-02","REGID","O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1"
"Reactivity","Thiol_training_set","","NCGC00169917-02","REGID","COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(O)c1C2=O"
"Reactivity","Thiol_training_set","","NCGC00169074-02","REGID","C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1"
"Reactivity","Thiol_training_set","","NCGC00345854-06","REGID","CN1CCN(c2cccc(Nc3nc4c(-c5ccc([S+](C)(=O)[O-])cc5)cccn4n3)c2)CC1"
"Reactivity","Thiol_training_set","","NCGC00381063-01","REGID","CC(=O)OC1CC(=O)C2(C)C3CC4=C(OC(C)CC4=O)OC3(C)CCC2C1(C)C"
"Reactivity","Thiol_training_set","","NCGC00378460-08","REGID","CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1"
"Reactivity","Thiol_training_set","","NCGC00385882-01","REGID","C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@@H](OC(=O)C(C)C)[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00480876-01","REGID","COc1ccc(-c2c(C)nn3c(NCCN4CCOCC4)cc(C)nc23)cc1OC"
"Reactivity","Thiol_training_set","","NCGC00485414-01","REGID","CC[C@]1(O)C[C@H]2CN(CCC3C(=Nc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1"
"Reactivity","Thiol_training_set","","NCGC00169833-02","REGID","OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00169180-03","REGID","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00169017-02","REGID","C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385710-01","REGID","CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C1CCCCN(C(CCC(N)=O)C(=O)O)C1=O"
"Reactivity","Thiol_training_set","","NCGC00169902-02","REGID","CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1"
"Reactivity","Thiol_training_set","","NCGC00380895-01","REGID","COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3CC(C)=C(C(=O)O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O"
"Reactivity","Thiol_training_set","","NCGC00386010-01","REGID","OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00263211-05","REGID","CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1"
"Reactivity","Thiol_training_set","","NCGC00384944-01","REGID","Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00388157-02","REGID","Nc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1"
"Reactivity","Thiol_training_set","","NCGC00385324-01","REGID","C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)[C@H](O)[C@@]3(C)C[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00379137-01","REGID","Cc1cc(=O)oc2c(C=O)c(O)ccc12"
"Reactivity","Thiol_training_set","","NCGC00162453-15","REGID","CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1"
"Reactivity","Thiol_training_set","","NCGC00169148-03","REGID","O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1"
"Reactivity","Thiol_training_set","","NCGC00386990-01","REGID","CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12"
"Reactivity","Thiol_training_set","","NCGC00387824-03","REGID","CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2"
"Reactivity","Thiol_training_set","","NCGC00370908-01","REGID","CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(C(F)(F)F)C(=O)O2"
"Reactivity","Thiol_training_set","","NCGC00390675-01","REGID","CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1"
"Reactivity","Thiol_training_set","","NCGC00346673-05","REGID","CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2"
"Reactivity","Thiol_training_set","","NCGC00385685-01","REGID","COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385679-01","REGID","COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00387258-04","REGID","NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1"
"Reactivity","Thiol_training_set","","NCGC00385846-01","REGID","COc1cc(-c2cccc(O)c2)cc2c1OCO2"
"Reactivity","Thiol_training_set","","NCGC00385243-01","REGID","O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO"
"Reactivity","Thiol_training_set","","NCGC00169389-03","REGID","CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O"
"Reactivity","Thiol_training_set","","NCGC00385401-01","REGID","COc1cc(C2Oc3c(OC)cc(CCCO)cc3C2CO)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00386105-01","REGID","CCC/C=C/c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1"
"Reactivity","Thiol_training_set","","NCGC00387217-01","REGID","CC[C@@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1"
"Reactivity","Thiol_training_set","","NCGC00370773-01","REGID","CCOC(=O)Nc1ccc(NCc2c(C)cc(C)cc2C)cc1N"
"Reactivity","Thiol_training_set","","NCGC00385190-01","REGID","CC(O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1"
"Reactivity","Thiol_training_set","","NCGC00386309-05","REGID","CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1"
"Reactivity","Thiol_training_set","","NCGC00169472-02","REGID","O=c1c2ccccc2nc2n1CCC2O"
"Reactivity","Thiol_training_set","","NCGC00384539-01","REGID","C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](OC7OC(CO)C(O)C(O)C7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00386103-01","REGID","C/C=C/C=C/c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1"
"Reactivity","Thiol_training_set","","NCGC00385233-01","REGID","COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)c2cc(/C=C/CO)cc(OC)c2O)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00380647-01","REGID","CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00179896-02","REGID","COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00169655-02","REGID","C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1"
"Reactivity","Thiol_training_set","","NCGC00385952-01","REGID","CC(C)=CCCC1(C)C2CCC1(C)C(O)C2"
"Reactivity","Thiol_training_set","","NCGC00169010-02","REGID","O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(O)c21"
"Reactivity","Thiol_training_set","","NCGC00371135-01","REGID","COc1ccc(-c2ccccc2)cc1N[S+](=O)([O-])c1cc(Cl)cc(Cl)c1O"
"Reactivity","Thiol_training_set","","NCGC00385285-01","REGID","COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385283-01","REGID","C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12"
"Reactivity","Thiol_training_set","","NCGC00346070-09","REGID","Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21"
"Reactivity","Thiol_training_set","","NCGC00380682-01","REGID","COc1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1"
"Reactivity","Thiol_training_set","","NCGC00370693-02","REGID","CN(C)c1ccc(C2O[C@@H](c3ccccc3)C[C@H](c3ccccc3)O2)cc1"
"Reactivity","Thiol_training_set","","NCGC00385280-01","REGID","NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00347822-02","REGID","O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12"
"Reactivity","Thiol_training_set","","NCGC00263694-09","REGID","O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1"
"Reactivity","Thiol_training_set","","NCGC00380868-01","REGID","C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1"
"Reactivity","Thiol_training_set","","NCGC00169814-02","REGID","C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00386724-03","REGID","COc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12"
"Reactivity","Thiol_training_set","","NCGC00380434-01","REGID","COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12"
"Reactivity","Thiol_training_set","","NCGC00386072-01","REGID","CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00169089-04","REGID","CC[C@H](C)/C=C(C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O"
"Reactivity","Thiol_training_set","","NCGC00385405-01","REGID","CC/C=C/C=C/C1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O"
"Reactivity","Thiol_training_set","","NCGC00387452-01","REGID","CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1"
"Reactivity","Thiol_training_set","","NCGC00347702-02","REGID","C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00380161-01","REGID","O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00485899-01","REGID","CN(C)c1ccc(NC(=O)N[S+](=O)([O-])c2ccc(Cl)cc2)cc1"
"Reactivity","Thiol_training_set","","NCGC00385332-01","REGID","C=C[C@](C)(CC/C=C(\C)C(=O)O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385647-01","REGID","C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1"
"Reactivity","Thiol_training_set","","NCGC00168901-04","REGID","CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1"
"Reactivity","Thiol_training_set","","NCGC00385289-01","REGID","CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O"
"Reactivity","Thiol_training_set","","NCGC00385906-01","REGID","CC1=CC(=O)C2C(C)(C)CCCC2(C)C12CCC1(COC(=O)C1)O2"
"Reactivity","Thiol_training_set","","NCGC00387465-01","REGID","CC[C@@H](c1ccc(F)c(F)c1)n1c(C(=O)OC)c(-c2ccno2)[nH]c1=S"
"Reactivity","Thiol_training_set","","NCGC00386289-03","REGID","O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O"
"Reactivity","Thiol_training_set","","NCGC00380700-01","REGID","COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C"
"Reactivity","Thiol_training_set","","NCGC00381362-01","REGID","COC(=O)CC1OC(C)C2=C(O)c3c(O)cccc3C(=O)C23OC13"
"Reactivity","Thiol_training_set","","NCGC00379254-03","REGID","COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1"
"Reactivity","Thiol_training_set","","NCGC00384480-02","REGID","CC1CCCC(O)CC(=O)Cc2cc(O)cc(O)c2C(=O)O1"
"Reactivity","Thiol_training_set","","NCGC00385577-02","REGID","CC(C)=C1CC2C(CCC2(C)O)C(C)(O)CC1=O"
"Reactivity","Thiol_training_set","","NCGC00347528-02","REGID","CC(C)CC(=O)c1c(O)cc2c(c1O)C(CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O"
"Reactivity","Thiol_training_set","","NCGC00380768-01","REGID","CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1"
"Reactivity","Thiol_training_set","","NCGC00380339-01","REGID","C/C(=C\C(=O)C[C@]12C(=O)O[C@]3(C)CC[C@H]1C[C@H]23)C(N)=O"
"Reactivity","Thiol_training_set","","NCGC00347641-02","REGID","C[C@H]1[C@@H](O)[C@H](O)C2[C@]3(C)C([C@@H](O)[C@H]4OC(=O)[C@@H]1[C@@]24C)[C@](C)(O)C=C[C@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00378929-01","REGID","COc1cc(Nc2nc3c(s2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1"
"Reactivity","Thiol_training_set","","NCGC00351780-04","REGID","COC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00378655-01","REGID","CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(OC)cc2)CC1"
"Reactivity","Thiol_training_set","","NCGC00380744-01","REGID","CC(C)=CCc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00386481-01","REGID","O=C(NCCN1CCN(c2cccc3ccc(O)cc23)CC1)c1ccc(F)cc1"
"Reactivity","Thiol_training_set","","NCGC00384843-01","REGID","COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CC(O)C3(C)C1C2)OC4(C)C"
"Reactivity","Thiol_training_set","","NCGC00385412-01","REGID","CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2"
"Reactivity","Thiol_training_set","","NCGC00386089-01","REGID","CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C4OC4C(=O)C3(C)C1C2"
"Reactivity","Thiol_training_set","","NCGC00485222-01","REGID","CCCCCCC1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C"
"Reactivity","Thiol_training_set","","NCGC00385495-01","REGID","COc1cc2c(c(OC)c1O)C(c1ccc(O)cc1)C1C(=O)OC3C(COC(=O)C1=C2)OC(CO)(OC1OC(COC(=O)/C=C/c2ccc(OC4OC(C)C(O)C(O)C4O)cc2)C(O)C(O)C1O)C3O"
"Reactivity","Thiol_training_set","","NCGC00385597-01","REGID","CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O"
"Reactivity","Thiol_training_set","","NCGC00380500-01","REGID","C=C(C)C1Cc2cc(C(=O)OC3OC(CO)C(O)C(O)C3O)ccc2O1"
"Reactivity","Thiol_training_set","","NCGC00385202-01","REGID","CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1"
"Reactivity","Thiol_training_set","","NCGC00385519-01","REGID","CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00379067-01","REGID","COc1ccc(-c2cnc3ccc(NCc4ccc([S+](N)(=O)[O-])cc4)nn23)cc1OC"
"Reactivity","Thiol_training_set","","NCGC00380728-01","REGID","COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C"
"Reactivity","Thiol_training_set","","NCGC00387780-01","REGID","Nc1nc(Nc2ccc([S+](N)(=O)[O-])cc2)n(C(=S)Nc2c(F)cccc2F)n1"
"Reactivity","Thiol_training_set","","NCGC00346494-06","REGID","COc1ccc([S+](=O)([O-])Nc2cccnc2Nc2ccc(O)cc2)cc1"
"Reactivity","Thiol_training_set","","NCGC00380519-01","REGID","CC1(O)CC(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21"
"Reactivity","Thiol_training_set","","NCGC00380950-01","REGID","CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1"
"Reactivity","Thiol_training_set","","NCGC00347803-02","REGID","C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CC/C(=C\CO)CO"
"Reactivity","Thiol_training_set","","NCGC00385306-01","REGID","COc1cc2c(cc1O)C1(OC)Cc3ccc4c(c3C1N(C)CC2)OCO4"
"Reactivity","Thiol_training_set","","NCGC00378797-01","REGID","O=C1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00016421-09","REGID","CN1CCN(C(c2ccccc2)c2ccccc2)CC1"
"Reactivity","Thiol_training_set","","NCGC00347802-02","REGID","CN1C(=O)[C@]23CC4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2"
"Reactivity","Thiol_training_set","","NCGC00385086-01","REGID","OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00169156-03","REGID","CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1"
"Reactivity","Thiol_training_set","","NCGC00347848-02","REGID","O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1"
"Reactivity","Thiol_training_set","","NCGC00380859-01","REGID","CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)C1[C@@H](O)[C@@H]2OC3=O"
"Reactivity","Thiol_training_set","","NCGC00346931-05","REGID","CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl"
"Reactivity","Thiol_training_set","","NCGC00485429-01","REGID","CCN(CC)c1ccc2c(c1)OC(=O)/C(=C\Nc1ccc(CC(=O)O)c(-c3c4c(nc5ccccc35)CCC(C(=O)NN)C4)c1)C2=O"
"Reactivity","Thiol_training_set","","NCGC00378591-01","REGID","COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1"
"Reactivity","Thiol_training_set","","NCGC00385694-01","REGID","C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1"
"Reactivity","Thiol_training_set","","NCGC00380534-01","REGID","C=C(C)C(=O)OC1CC2(C)OC(=CC2=O)C(=C)CC2OC(=O)C(COC)C12"
"Reactivity","Thiol_training_set","","NCGC00381333-01","REGID","C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00386030-01","REGID","COc1cc(O)cc(/C=C/c2cccc(O)c2)c1"
"Reactivity","Thiol_training_set","","NCGC00381453-01","REGID","C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C3C(C(=O)/C=C/C=C/C)=C(O)C4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O"
"Reactivity","Thiol_training_set","","NCGC00168858-02","REGID","CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O"
"Reactivity","Thiol_training_set","","NCGC00385967-01","REGID","C=C1C(=O)OC[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132"
"Reactivity","Thiol_training_set","","NCGC00385308-01","REGID","C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O"
"Reactivity","Thiol_training_set","","NCGC00370998-03","REGID","O=C(O)CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1F"
"Reactivity","Thiol_training_set","","NCGC00380324-01","REGID","C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1"
"Reactivity","Thiol_training_set","","NCGC00380993-01","REGID","CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12"
"Reactivity","Thiol_training_set","","NCGC00386055-01","REGID","CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1"
"Reactivity","Thiol_training_set","","NCGC00180731-02","REGID","COC(=O)c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00169065-03","REGID","COc1ccc(C2(O)c3ccccc3NC(=O)C2O)cc1"
"Reactivity","Thiol_training_set","","NCGC00380228-01","REGID","Cc1cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1O"
"Reactivity","Thiol_training_set","","NCGC00381062-01","REGID","C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12"
"Reactivity","Thiol_training_set","","NCGC00347506-02","REGID","C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21"
"Reactivity","Thiol_training_set","","NCGC00380819-01","REGID","COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00402245-03","REGID","O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C1CCCCC1"
"Reactivity","Thiol_training_set","","NCGC00346512-02","REGID","Cn1c(N2CCCC[S+]2(=O)[O-])nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O"
"Reactivity","Thiol_training_set","","NCGC00380358-01","REGID","C/C=C/C1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2"
"Reactivity","Thiol_training_set","","NCGC00168996-02","REGID","C=C1C(=O)OC2C3=C(C)C(=O)CC3C(C)CC(O)C12"
"Reactivity","Thiol_training_set","","NCGC00169069-02","REGID","CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(C(CCC(=O)O)C(=O)O)C3=O)CC1O"
"Reactivity","Thiol_training_set","","NCGC00169726-02","REGID","C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@@H](O)[C@@H]12"
"Reactivity","Thiol_training_set","","NCGC00380475-01","REGID","COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00385287-01","REGID","C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385507-01","REGID","O=C1Nc2ccc(O)cc2O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385576-01","REGID","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00163451-04","REGID","Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O"
"Reactivity","Thiol_training_set","","NCGC00380979-01","REGID","COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O"
"Reactivity","Thiol_training_set","","NCGC00380800-01","REGID","CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1"
"Reactivity","Thiol_training_set","","NCGC00168085-13","REGID","O=C(CCCCCCC(=O)Nc1ccccc1)NO"
"Reactivity","Thiol_training_set","","NCGC00385387-01","REGID","CC(C)C1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC=C(CO)CC1"
"Reactivity","Thiol_training_set","","NCGC00387827-02","REGID","CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCCC3CCO)nc12"
"Reactivity","Thiol_training_set","","NCGC00386065-01","REGID","COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O"
"Reactivity","Thiol_training_set","","NCGC00386434-02","REGID","C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12"
"Reactivity","Thiol_training_set","","NCGC00384555-01","REGID","CC1=CC(=O)[C@]2(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00380237-01","REGID","C=CC(C)(O)CCC=C(C)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00386761-02","REGID","CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C"
"Reactivity","Thiol_training_set","","NCGC00384817-01","REGID","CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385286-01","REGID","O=C(/C=C/c1ccc(O)cc1)OC[C@@]1(O)C=C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21"
"Reactivity","Thiol_training_set","","NCGC00386006-01","REGID","COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00384814-01","REGID","CC(O)/C=C/C1(O)C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C"
"Reactivity","Thiol_training_set","","NCGC00380705-01","REGID","COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1"
"Reactivity","Thiol_training_set","","NCGC00347407-02","REGID","CC1C(=O)OCC2=CCN3CCC(OC(=O)C(C)(O)C1(C)O)C23"
"Reactivity","Thiol_training_set","","NCGC00385051-01","REGID","O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc(O)cc1/C=C/c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00370901-01","REGID","Cc1ccc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1C"
"Reactivity","Thiol_training_set","","NCGC00169372-02","REGID","COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(O)c1C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00169882-02","REGID","CC1CCCC[C@H]2C(=O)C=C[C@H](O)[C@@H]2CC(=O)O1"
"Reactivity","Thiol_training_set","","NCGC00380124-01","REGID","CC(=O)NC1C(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)OC(CO)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00386409-01","REGID","O=C(O)CSc1cc(N[S+](=O)([O-])c2ccc(Br)cc2)c2ccccc2c1O"
"Reactivity","Thiol_training_set","","NCGC00385207-01","REGID","CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00371020-01","REGID","CN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1"
"Reactivity","Thiol_training_set","","NCGC00387863-04","REGID","CC(C)N1N/C(=C2\C=c3cc(O)ccc3=N2)c2c(N)ncnc21"
"Reactivity","Thiol_training_set","","NCGC00380147-01","REGID","COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(CO)C4CCC12C"
"Reactivity","Thiol_training_set","","NCGC00385099-01","REGID","OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385603-01","REGID","OC[C@H]1O[C@@H](Oc2cc(O)cc(-c3cc4ccc(O)cc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00381221-01","REGID","CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C"
"Reactivity","Thiol_training_set","","NCGC00408795-01","REGID","Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1"
"Reactivity","Thiol_training_set","","NCGC00385038-01","REGID","C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12"
"Reactivity","Thiol_training_set","","NCGC00485075-01","REGID","COc1cc2nc(N3CCN(C(=O)c4ccco4)C4CCCCC43)nc(N)c2cc1OC"
"Reactivity","Thiol_training_set","","NCGC00381098-01","REGID","COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O"
"Reactivity","Thiol_training_set","","NCGC00485405-01","REGID","CC(=O)N[C@H]1CCN(c2ccc(C3=NOC(CN[S+](=O)([O-])C(C)C)C3)cc2F)C1"
"Reactivity","Thiol_training_set","","NCGC00379069-03","REGID","N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1"
"Reactivity","Thiol_training_set","","NCGC00385365-01","REGID","CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12"
"Reactivity","Thiol_training_set","","NCGC00380688-01","REGID","CC(=O)c1ccc2c(c1)C(O)C(C(C)(C)O)O2"
"Reactivity","Thiol_training_set","","NCGC00390841-01","REGID","COc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1"
"Reactivity","Thiol_training_set","","NCGC00013917-09","REGID","O=[S+]([O-])(O)c1ccc2cc(/N=N/c3cc([S+](=O)([O-])O)c4cccnc4c3O)ccc2c1"
"Reactivity","Thiol_training_set","","NCGC00180408-03","REGID","C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385053-01","REGID","C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12"
"Reactivity","Thiol_training_set","","NCGC00169504-02","REGID","COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO"
"Reactivity","Thiol_training_set","","NCGC00381225-01","REGID","COc1cc(O)cc(C)c1C(=O)OC1C(CO)OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00380725-01","REGID","C=C[C@@]1(C)C=C2C(=O)C(O)=C3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@]2(O)C(=O)C1"
"Reactivity","Thiol_training_set","","NCGC00380975-01","REGID","COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)C1CCC(O)C(C)(O2)O1"
"Reactivity","Thiol_training_set","","NCGC00386502-01","REGID","CN1CCN(C2=Nc3ccccc3Nc3ccc(O[S+](=O)([O-])C(F)(F)F)cc32)CC1"
"Reactivity","Thiol_training_set","","NCGC00380599-01","REGID","C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(O)cc(OC)c(O)c1C)C2"
"Reactivity","Thiol_training_set","","NCGC00385722-01","REGID","C=C1C(=O)O[C@@H]2C3=C(C)CCC[C@]3(C)CC[C@@]12O"
"Reactivity","Thiol_training_set","","NCGC00378653-02","REGID","COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12"
"Reactivity","Thiol_training_set","","NCGC00370815-01","REGID","O=[S+]([O-])(c1cccc2ccccc12)n1ccc2ccc(N3CCN4CCCC4C3)cc21"
"Reactivity","Thiol_training_set","","NCGC00180203-02","REGID","CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)C2[C@@H]1OC3=O"
"Reactivity","Thiol_training_set","","NCGC00380419-01","REGID","CC1CCCC(SCC(O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1"
"Reactivity","Thiol_training_set","","NCGC00380230-01","REGID","CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2"
"Reactivity","Thiol_training_set","","NCGC00485311-01","REGID","C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O"
"Reactivity","Thiol_training_set","","NCGC00345796-10","REGID","Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F"
"Reactivity","Thiol_training_set","","NCGC00164336-06","REGID","N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00347646-02","REGID","CC1(O)CC(O)C2(O)C=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12"
"Reactivity","Thiol_training_set","","NCGC00074767-04","REGID","COc1ccc(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2"
"Reactivity","Thiol_training_set","","NCGC00390608-01","REGID","COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2N[S+](C)(=O)[O-])n1"
"Reactivity","Thiol_training_set","","NCGC00380468-01","REGID","CC(C)(O)/C=C1/C(=O)C(C)(C)C(=O)C(C)(C)C1(O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00180620-02","REGID","C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13"
"Reactivity","Thiol_training_set","","NCGC00385818-01","REGID","C=C1C(=O)OC2/C=C(\CO)CC/C=C(\C=O)CC(OC(=O)CC(C)C)C12"
"Reactivity","Thiol_training_set","","NCGC00384890-01","REGID","CC(/C=C/C1(O)C(C)(C)CC(O)CC1(C)O)OC1OC(CO)C(O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00385267-01","REGID","C=C(C(=O)O)C1CC2=C(C)C(=O)CC2C(C)CC1O"
"Reactivity","Thiol_training_set","","NCGC00371125-09","REGID","COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1"
"Reactivity","Thiol_training_set","","NCGC00484082-01","REGID","COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1"
"Reactivity","Thiol_training_set","","NCGC00384932-01","REGID","COC(=O)CC(O)C1OC(c2ccccc2)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00388136-02","REGID","O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccc(I)cc2)cc1"
"Reactivity","Thiol_training_set","","NCGC00385226-01","REGID","O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@@](O)([C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O3)[C@@H]1O)c1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00381048-01","REGID","CC(C)=CCC/C(C)=C/Cc1ccc(O)c(C2OC(=O)c3cc(C(=O)O)cc(O)c32)c1O"
"Reactivity","Thiol_training_set","","NCGC00384969-01","REGID","C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C(O)[C@@H](CO)N(C)C1=O"
"Reactivity","Thiol_training_set","","NCGC00385569-01","REGID","COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CO)c1O2"
"Reactivity","Thiol_training_set","","NCGC00263086-08","REGID","CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=N)C1C"
"Reactivity","Thiol_training_set","","NCGC00385385-01","REGID","CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C=O)C5CC[C@]43C)[C@@H]2[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00485069-01","REGID","CC1(C)SCCN([S+](=O)([O-])c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO"
"Reactivity","Thiol_training_set","","NCGC00381432-01","REGID","CNC(=N)NCCCCC/C=C(/C)CC(C)C1OC(=O)C(C)C(O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C(C)=C/CCC1C)CC(O)C2O"
"Reactivity","Thiol_training_set","","NCGC00370829-01","REGID","O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1"
"Reactivity","Thiol_training_set","","NCGC00386326-01","REGID","CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1"
"Reactivity","Thiol_training_set","","NCGC00169476-02","REGID","CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)C1(O)COC(=O)C1"
"Reactivity","Thiol_training_set","","NCGC00380366-01","REGID","CC(=O)c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c1"
"Reactivity","Thiol_training_set","","NCGC00384993-01","REGID","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12"
"Reactivity","Thiol_training_set","","NCGC00381280-01","REGID","OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00380381-01","REGID","O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00380082-01","REGID","C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12"
"Reactivity","Thiol_training_set","","NCGC00346527-07","REGID","Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12"
"Reactivity","Thiol_training_set","","NCGC00402359-02","REGID","CN(C1CCc2c(c3ccccc3n2CC(=O)[O-])C1)[S+](=O)([O-])c1ccc(F)cc1"
"Reactivity","Thiol_training_set","","NCGC00385534-01","REGID","OC[C@H]1O[C@@H](Oc2cc(O)cc(-c3cc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00387483-01","REGID","COC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O"
"Reactivity","Thiol_training_set","","NCGC00386034-01","REGID","COc1cc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00385634-01","REGID","OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2c(c1)OCO2"
"Reactivity","Thiol_training_set","","NCGC00385269-01","REGID","COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O"
"Reactivity","Thiol_training_set","","NCGC00347767-02","REGID","C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(O)c(c3)Oc3ccc(cc3)CCOC(=O)C[C@H]21"
"Reactivity","Thiol_training_set","","NCGC00380734-01","REGID","COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00378867-01","REGID","CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1"
"Reactivity","Thiol_training_set","","NCGC00346942-02","REGID","COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC"
"Reactivity","Thiol_training_set","","NCGC00378558-04","REGID","Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1"
"Reactivity","Thiol_training_set","","NCGC00263150-04","REGID","CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1"
"Reactivity","Thiol_training_set","","NCGC00384499-01","REGID","COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc2ccoc12"
"Reactivity","Thiol_training_set","","NCGC00384857-01","REGID","CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CC)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O"
"Reactivity","Thiol_training_set","","NCGC00346587-02","REGID","COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O"
"Reactivity","Thiol_training_set","","NCGC00386369-01","REGID","NCc1c[nH]c(=S)n1[C@@H]1CCc2c(F)cc(F)cc2C1"
"Reactivity","Thiol_training_set","","NCGC00385590-01","REGID","C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3CCC4CC3C4(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00380901-01","REGID","CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C[S+](=O)([O-])O)C2C(OC(=O)Cc2ccc(O)cc2)C1"
"Reactivity","Thiol_training_set","","NCGC00380837-01","REGID","CC(C)(O)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1"
"Reactivity","Thiol_training_set","","NCGC00168854-02","REGID","C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O"
"Reactivity","Thiol_training_set","","NCGC00092309-06","REGID","Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1"
"Reactivity","Thiol_training_set","","NCGC00385651-01","REGID","COC(=O)C1(C)CCC(O)C2(C)c3cc(O)c(C(C)C)cc3C(O)C(OC(C)=O)C12"
"Reactivity","Thiol_training_set","","NCGC00180565-02","REGID","C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1"
"Reactivity","Thiol_training_set","","NCGC00244250-02","REGID","CN(C)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1"
"Reactivity","Thiol_training_set","","NCGC00380821-02","REGID","C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)CC1O)C2C3C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00384194-02","REGID","C=C[S+](=O)([O-])NC1CCN(C(=O)CNc2cc(I)c(Cl)cc2OC)CC1"
"Reactivity","Thiol_training_set","","NCGC00385633-01","REGID","CC1(CO)CCCC2(C)C3COC(=O)C3=CC(O)C12"
"Reactivity","Thiol_training_set","","NCGC00385544-01","REGID","C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc(O)c(OC)c3)O[C@]2(OC)CC1=O"
"Reactivity","Thiol_training_set","","NCGC00380115-01","REGID","Cc1cc(O)cc(Oc2cc(C)c(C(=O)O)c(O)c2)c1"
"Reactivity","Thiol_training_set","","NCGC00390636-01","REGID","C=CC(=O)N1CCN(C(=O)CNc2cc(-c3ccccc3Cl)c(Cl)cc2OC)CC1"
"Reactivity","Thiol_training_set","","NCGC00385442-01","REGID","O=C1C=CC2OC(c3ccccc3)C(O)C2O1"
"Reactivity","Thiol_training_set","","NCGC00485979-01","REGID","CC[C@@H](C)[C@@H]1OC2(C=C[C@H]1C)C[C@@H]1C[C@H](C/C=C(\C)[C@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)/C=C/C=C3\CO[C@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]34O)O2"
"Reactivity","Thiol_training_set","","NCGC00389640-01","REGID","O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)C2"
"Reactivity","Thiol_training_set","","NCGC00380693-01","REGID","C/C=C(\C)C1C=CC2CC(C)CC(C)C2C1C(=O)C1=C(O)C(CC(C)(O)C(=O)O)NC1=O"
"Reactivity","Thiol_training_set","","NCGC00370914-01","REGID","Cc1c(NC(=O)N2CCOCC2)ccc2c1c1ccccc1n2C(C)C"
"Reactivity","Thiol_training_set","","NCGC00370824-01","REGID","O=[N+]([O-])c1cc(Cl)ccc1[S+](=O)([O-])N1CCN(Cc2ccccc2)CC1"
"Reactivity","Thiol_training_set","","NCGC00385910-01","REGID","C=C(C(=O)O)[C@H]1C[C@]2(C)C(=O)CC[C@]23O[C@H]1C[C@@H]3C"
"Reactivity","Thiol_training_set","","NCGC00385659-01","REGID","C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCO"
"Reactivity","Thiol_training_set","","NCGC00380934-01","REGID","C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1"
"Reactivity","Thiol_training_set","","NCGC00380914-01","REGID","COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O"
"Reactivity","Thiol_training_set","","NCGC00385432-01","REGID","COc1cc(C2c3cc4c(c(O)c3CC(CO)C2C(=O)O)OCO4)cc(OC)c1O"
"Reactivity","Thiol_training_set","","NCGC00385764-01","REGID","CC1(C)CC2=C3C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C(O)C1"
"Reactivity","Thiol_training_set","","NCGC00017388-05","REGID","CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12"
"Reactivity","Thiol_training_set","","NCGC00380502-01","REGID","OC1COC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C(O)C1O"
"Reactivity","Thiol_training_set","","NCGC00385528-01","REGID","C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1"
"Reactivity","Thiol_training_set","","NCGC00384773-01","REGID","O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O"
"Reactivity","Thiol_training_set","","NCGC00385212-01","REGID","C=C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1"
"Reactivity","Thiol_training_set","","NCGC00378584-05","REGID","CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1"
"Reactivity","Thiol_training_set","","NCGC00165726-04","REGID","CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21"
"Reactivity","Thiol_training_set","","NCGC00386281-01","REGID","CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C"
"Reactivity","Thiol_training_set","","NCGC00244257-08","REGID","N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1"
"Reactivity","Thiol_training_set","","NCGC00378798-01","REGID","N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1"
"Reactivity","Thiol_training_set","","NCGC00385288-01","REGID","C=C1CC[C@@H]2[C@](C)(CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O"
"Reactivity","Thiol_training_set","","NCGC00387214-02","REGID","N=C(N)NCCC[C@H](NC(=O)c1sccc1N[S+](=O)([O-])c1cccc2nsnc12)C(=O)O"
"Reactivity","Thiol_training_set","","NCGC00389251-01","REGID","COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1"
"Reactivity","Thiol_training_set","","NCGC00169449-02","REGID","COc1cc(CCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
"Reactivity","",936,"1736381","CID","CCOC(=O)c1c2c(n(C)c1C)C(=O)C(=O)c1ccc(Br)cc1-2"
"Reactivity","",936,"2830011","CID","O=C(NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID6025513","DTXSID","CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID8026727","DTXSID","CC(C)=CCC/C(C)=C/CO"
"Reactivity","Tox21_MSTI","","DTXSID8022408","DTXSID","O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID6045084","DTXSID","O=C(O)[C@H](S)[C@@H](S)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID1045085","DTXSID","CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"
"Reactivity","Tox21_MSTI","","DTXSID9040130","DTXSID","COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O"
"Reactivity","Tox21_MSTI","","DTXSID8042424","DTXSID","Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4026137","DTXSID","Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID4022652","DTXSID","CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1"
"Reactivity","Tox21_MSTI","","DTXSID5045124","DTXSID","CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0045125","DTXSID","CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID4020119","DTXSID","Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12"
"Reactivity","Tox21_MSTI","","DTXSID7022592","DTXSID","CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1"
"Reactivity","Tox21_MSTI","","DTXSID3022663","DTXSID","CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1"
"Reactivity","Tox21_MSTI","","DTXSID7020263","DTXSID","O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6024888","DTXSID","O=P1(N(CCCl)CCCl)NCCCO1"
"Reactivity","Tox21_MSTI","","DTXSID4045133","DTXSID","Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2"
"Reactivity","Tox21_MSTI","","DTXSID9022813","DTXSID","O=c1[nH]c2cc(Cl)ccc2o1"
"Reactivity","Tox21_MSTI","","DTXSID9045136","DTXSID","Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7029871","DTXSID","Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1"
"Reactivity","Tox21_MSTI","","DTXSID5022855","DTXSID","CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1"
"Reactivity","Tox21_MSTI","","DTXSID0022808","DTXSID","CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21"
"Reactivity","Tox21_MSTI","","DTXSID8022822","DTXSID","CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3"
"Reactivity","Tox21_MSTI","","DTXSID1042570","DTXSID","Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3022958","DTXSID","CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID6040668","DTXSID","OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1"
"Reactivity","Tox21_MSTI","","DTXSID6023523","DTXSID","CC(C)c1cccc(C(C)C)c1O"
"Reactivity","Tox21_MSTI","","DTXSID7045152","DTXSID","O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2"
"Reactivity","Tox21_MSTI","","DTXSID2023068","DTXSID","OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"
"Reactivity","Tox21_MSTI","","DTXSID2020634","DTXSID","O=c1[nH]cc(F)c(=O)[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID0043896","DTXSID","Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7032004","DTXSID","CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1"
"Reactivity","Tox21_MSTI","","DTXSID5022308","DTXSID","O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12"
"Reactivity","Tox21_MSTI","","DTXSID1044645","DTXSID","NNc1nncc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID7045158","DTXSID","Nc1c2c(nc3ccccc13)CCCC2O.O=C(O)/C=C\C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID4023125","DTXSID","NCCc1cnc[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID6022420","DTXSID","NCCc1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID7020716","DTXSID","Oc1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4023175","DTXSID","CC(C)NCC(O)c1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID5020782","DTXSID","O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID4023200","DTXSID","Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID2023224","DTXSID","CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1"
"Reactivity","Tox21_MSTI","","DTXSID9040685","DTXSID","Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]"
"Reactivity","Tox21_MSTI","","DTXSID1022421","DTXSID","COc1ccc2[nH]cc(CCNC(C)=O)c2c1"
"Reactivity","Tox21_MSTI","","DTXSID0045173","DTXSID","O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21"
"Reactivity","Tox21_MSTI","","DTXSID5023370","DTXSID","COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID5045176","DTXSID","COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1"
"Reactivity","Tox21_MSTI","","DTXSID3037250","DTXSID","CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID1023362","DTXSID","O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7040362","DTXSID","O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID2025715","DTXSID","COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID3034165","DTXSID","CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID0045179","DTXSID","Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1"
"Reactivity","Tox21_MSTI","","DTXSID1021089","DTXSID","CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3"
"Reactivity","Tox21_MSTI","","DTXSID4045181","DTXSID","O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID8023474","DTXSID","O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID7023518","DTXSID","CC(CN1c2ccccc2Sc2ccccc21)N(C)C"
"Reactivity","Tox21_MSTI","","DTXSID5021170","DTXSID","CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O"
"Reactivity","Tox21_MSTI","","DTXSID1023441","DTXSID","OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1"
"Reactivity","Tox21_MSTI","","DTXSID4046949","DTXSID","CN(C)CCCN1c2ccccc2Sc2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID3021144","DTXSID","NNCCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID4045187","DTXSID","CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2"
"Reactivity","Tox21_MSTI","","DTXSID9021136","DTXSID","CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID9042594","DTXSID","Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID1034181","DTXSID","O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"
"Reactivity","Tox21_MSTI","","DTXSID4031980","DTXSID","Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4023624","DTXSID","CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID0045208","DTXSID","CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC"
"Reactivity","Tox21_MSTI","","DTXSID3021304","DTXSID","NCCS(=O)(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID1021322","DTXSID","CCN(CC)C(=S)SSC(=S)N(CC)CC"
"Reactivity","Tox21_MSTI","","DTXSID3021358","DTXSID","Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6021373","DTXSID","Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1"
"Reactivity","Tox21_MSTI","","DTXSID9045215","DTXSID","N#CC(C#N)=Cc1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID6023656","DTXSID","CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2"
"Reactivity","Tox21_MSTI","","DTXSID2023642","DTXSID","CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3045221","DTXSID","Brc1c(NC2=NCCN2)ccc2nccnc12"
"Reactivity","Tox21_MSTI","","DTXSID1034769","DTXSID","CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1"
"Reactivity","Tox21_MSTI","","DTXSID8045224","DTXSID","CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID8045228","DTXSID","CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID7041126","DTXSID","[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[N-]=O"
"Reactivity","Tox21_MSTI","","DTXSID2033314","DTXSID","N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9036515","DTXSID","CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"
"Reactivity","Tox21_MSTI","","DTXSID0023618","DTXSID","O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID4021715","DTXSID","CC1=CC(=O)c2ccccc2C1=O"
"Reactivity","Tox21_MSTI","","DTXSID4020820","DTXSID","Cn1cc[nH]c1=S"
"Reactivity","Tox21_MSTI","","DTXSID5023243","DTXSID","Cc1cccc(Nc2ccccc2C(=O)O)c1C"
"Reactivity","Tox21_MSTI","","DTXSID1045245","DTXSID","Nc1nc2cc(Cl)ccc2o1"
"Reactivity","Tox21_MSTI","","DTXSID0045252","DTXSID","CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID6021321","DTXSID","CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID8026068","DTXSID","Nc1ccc(S(=O)(=O)Nc2nccs2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4023462","DTXSID","Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4020371","DTXSID","Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5024506","DTXSID","Nc1ccc(O)c(C(=O)O)c1"
"Reactivity","Tox21_MSTI","","DTXSID0030588","DTXSID","CNCC(O)c1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2020717","DTXSID","Oc1ccc(OCc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2020006","DTXSID","CC(=O)Nc1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6023810","DTXSID","CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0025818","DTXSID","CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID6021292","DTXSID","Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C"
"Reactivity","Tox21_MSTI","","DTXSID1045291","DTXSID","CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID7022837","DTXSID","Oc1c(I)cc(Cl)c2cccnc12"
"Reactivity","Tox21_MSTI","","DTXSID3022403","DTXSID","COc1ccc(C(=O)c2ccccc2O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID3022405","DTXSID","COc1ccc(C(=O)c2ccccc2)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID1045297","DTXSID","CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1"
"Reactivity","Tox21_MSTI","","DTXSID5023615","DTXSID","Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1"
"Reactivity","Tox21_MSTI","","DTXSID0021337","DTXSID","c1ccc2[nH]c(-c3cscn3)nc2c1"
"Reactivity","Tox21_MSTI","","DTXSID5023110","DTXSID","Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O"
"Reactivity","Tox21_MSTI","","DTXSID3021190","DTXSID","CNNCc1ccc(C(=O)NC(C)C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7023063","DTXSID","O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1"
"Reactivity","Tox21_MSTI","","DTXSID0020577","DTXSID","CCc1cc(C(N)=S)ccn1"
"Reactivity","Tox21_MSTI","","DTXSID1045326","DTXSID","CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1"
"Reactivity","Tox21_MSTI","","DTXSID1021299","DTXSID","COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9040683","DTXSID","CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
"Reactivity","Tox21_MSTI","","DTXSID8024602","DTXSID","COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2"
"Reactivity","Tox21_MSTI","","DTXSID7047776","DTXSID","CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7023568","DTXSID","CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID9045342","DTXSID","CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1"
"Reactivity","Tox21_MSTI","","DTXSID4045343","DTXSID","O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2047779","DTXSID","CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC"
"Reactivity","Tox21_MSTI","","DTXSID4045347","DTXSID","CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID1045370","DTXSID","CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID1047493","DTXSID","COc1ccc(OC)c(C(O)CNC(=O)CN)c1"
"Reactivity","Tox21_MSTI","","DTXSID6045377","DTXSID","Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID5045380","DTXSID","O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1"
"Reactivity","Tox21_MSTI","","DTXSID7023481","DTXSID","CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2"
"Reactivity","Tox21_MSTI","","DTXSID5045382","DTXSID","C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12"
"Reactivity","Tox21_MSTI","","DTXSID5045388","DTXSID","NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7023697","DTXSID","CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O"
"Reactivity","Tox21_MSTI","","DTXSID1045405","DTXSID","C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21"
"Reactivity","Tox21_MSTI","","DTXSID1045409","DTXSID","Cc1c(Cl)cccc1Nc1ccccc1C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0045410","DTXSID","CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1"
"Reactivity","Tox21_MSTI","","DTXSID0045412","DTXSID","NC(CO)C(=O)NNCc1ccc(O)c(O)c1O"
"Reactivity","Tox21_MSTI","","DTXSID5045417","DTXSID","CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2"
"Reactivity","Tox21_MSTI","","DTXSID4045424","DTXSID","CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21"
"Reactivity","Tox21_MSTI","","DTXSID9045425","DTXSID","COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC"
"Reactivity","Tox21_MSTI","","DTXSID9023095","DTXSID","Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9022736","DTXSID","CCOC(=O)n1ccn(C)c1=S"
"Reactivity","Tox21_MSTI","","DTXSID5022932","DTXSID","O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID8045434","DTXSID","O=C(Cn1ccnc1[N+](=O)[O-])NCCO"
"Reactivity","Tox21_MSTI","","DTXSID3045435","DTXSID","CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O"
"Reactivity","Tox21_MSTI","","DTXSID2045444","DTXSID","CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC"
"Reactivity","Tox21_MSTI","","DTXSID7045447","DTXSID","Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID4040682","DTXSID","COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID6045452","DTXSID","Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1045459","DTXSID","CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C"
"Reactivity","Tox21_MSTI","","DTXSID0045462","DTXSID","Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1"
"Reactivity","Tox21_MSTI","","DTXSID0045466","DTXSID","CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C"
"Reactivity","Tox21_MSTI","","DTXSID9020615","DTXSID","CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3"
"Reactivity","Tox21_MSTI","","DTXSID8022749","DTXSID","CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1"
"Reactivity","Tox21_MSTI","","DTXSID0022563","DTXSID","CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1"
"Reactivity","Tox21_MSTI","","DTXSID2023690","DTXSID","Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1"
"Reactivity","Tox21_MSTI","","DTXSID8045486","DTXSID","CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O"
"Reactivity","Tox21_MSTI","","DTXSID0020365","DTXSID","C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C"
"Reactivity","Tox21_MSTI","","DTXSID2045490","DTXSID","Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2045492","DTXSID","CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7045493","DTXSID","COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC"
"Reactivity","Tox21_MSTI","","DTXSID9020110","DTXSID","COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7037680","DTXSID","CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21"
"Reactivity","Tox21_MSTI","","DTXSID6021080","DTXSID","COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1"
"Reactivity","Tox21_MSTI","","DTXSID2023143","DTXSID","C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12"
"Reactivity","Tox21_MSTI","","DTXSID0022640","DTXSID","C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0023581","DTXSID","CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21"
"Reactivity","Tox21_MSTI","","DTXSID3041085","DTXSID","CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23"
"Reactivity","Tox21_MSTI","","DTXSID1047788","DTXSID","O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O"
"Reactivity","Tox21_MSTI","","DTXSID7022629","DTXSID","O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID7045526","DTXSID","C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12"
"Reactivity","Tox21_MSTI","","DTXSID2045527","DTXSID","CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21"
"Reactivity","Tox21_MSTI","","DTXSID1045538","DTXSID","CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1"
"Reactivity","Tox21_MSTI","","DTXSID4045551","DTXSID","Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID9045558","DTXSID","CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1"
"Reactivity","Tox21_MSTI","","DTXSID3045560","DTXSID","C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)[C@@H](O)[C@@H](O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID9021219","DTXSID","O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"
"Reactivity","Tox21_MSTI","","DTXSID8045565","DTXSID","CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12"
"Reactivity","Tox21_MSTI","","DTXSID7045570","DTXSID","CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID3037208","DTXSID","O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID7045574","DTXSID","CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1"
"Reactivity","Tox21_MSTI","","DTXSID7044633","DTXSID","CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1"
"Reactivity","Tox21_MSTI","","DTXSID7045578","DTXSID","O=C(O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O"
"Reactivity","Tox21_MSTI","","DTXSID6045583","DTXSID","Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO"
"Reactivity","Tox21_MSTI","","DTXSID5045590","DTXSID","CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21"
"Reactivity","Tox21_MSTI","","DTXSID0045595","DTXSID","CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21"
"Reactivity","Tox21_MSTI","","DTXSID5045598","DTXSID","COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC"
"Reactivity","Tox21_MSTI","","DTXSID2020557","DTXSID","O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23"
"Reactivity","Tox21_MSTI","","DTXSID5042584","DTXSID","CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21"
"Reactivity","Tox21_MSTI","","DTXSID1023283","DTXSID","CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7045607","DTXSID","CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13"
"Reactivity","Tox21_MSTI","","DTXSID7021239","DTXSID","CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1"
"Reactivity","Tox21_MSTI","","DTXSID6021248","DTXSID","C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1"
"Reactivity","Tox21_MSTI","","DTXSID6040583","DTXSID","CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21"
"Reactivity","Tox21_MSTI","","DTXSID6045614","DTXSID","CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21"
"Reactivity","Tox21_MSTI","","DTXSID6023155","DTXSID","Oc1c(I)cc(I)c2cccnc12"
"Reactivity","Tox21_MSTI","","DTXSID1045615","DTXSID","O=S(=O)(c1cccc2cnccc12)N1CCCNCC1"
"Reactivity","Tox21_MSTI","","DTXSID7020344","DTXSID","CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O"
"Reactivity","Tox21_MSTI","","DTXSID1021118","DTXSID","Nc1ccc(N=Nc2ccccc2)c(N)n1"
"Reactivity","Tox21_MSTI","","DTXSID1045619","DTXSID","CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID9021342","DTXSID","Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O"
"Reactivity","Tox21_MSTI","","DTXSID9020118","DTXSID","[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID3020912","DTXSID","CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21"
"Reactivity","Tox21_MSTI","","DTXSID0021125","DTXSID","O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID5045623","DTXSID","CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23"
"Reactivity","Tox21_MSTI","","DTXSID6021290","DTXSID","Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1"
"Reactivity","Tox21_MSTI","","DTXSID9045631","DTXSID","c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6025226","DTXSID","Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3023180","DTXSID","CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O"
"Reactivity","Tox21_MSTI","","DTXSID4045636","DTXSID","CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID4045638","DTXSID","CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5022982","DTXSID","CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID5020021","DTXSID","CC(=O)N[C@@H](CS)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6022474","DTXSID","C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO"
"Reactivity","Tox21_MSTI","","DTXSID3022748","DTXSID","N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5020784","DTXSID","CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21"
"Reactivity","Tox21_MSTI","","DTXSID2023307","DTXSID","CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1"
"Reactivity","Tox21_MSTI","","DTXSID7040526","DTXSID","C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID5020863","DTXSID","C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6045660","DTXSID","Cc1ccc2c(c1)c1c3n2CCNC3CCC1"
"Reactivity","Tox21_MSTI","","DTXSID8021301","DTXSID","CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID4022369","DTXSID","C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O"
"Reactivity","Tox21_MSTI","","DTXSID5045673","DTXSID","CC[C@@H](NC(C)C)[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12"
"Reactivity","Tox21_MSTI","","DTXSID4020822","DTXSID","CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5024845","DTXSID","COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2"
"Reactivity","Tox21_MSTI","","DTXSID5023322","DTXSID","CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C"
"Reactivity","Tox21_MSTI","","DTXSID5043895","DTXSID","Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1"
"Reactivity","Tox21_MSTI","","DTXSID9045683","DTXSID","CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID9045687","DTXSID","CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC"
"Reactivity","Tox21_MSTI","","DTXSID8022614","DTXSID","CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3"
"Reactivity","Tox21_MSTI","","DTXSID3045697","DTXSID","CC(=O)NC(Cc1ccccc1)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0021096","DTXSID","c1ccc2sc(SN3CCOCC3)nc2c1"
"Reactivity","Tox21_MSTI","","DTXSID8045698","DTXSID","O=C(NCCc1c[nH]c2ccccc12)c1cccnc1"
"Reactivity","Tox21_MSTI","","DTXSID0045701","DTXSID","N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID5045704","DTXSID","COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12"
"Reactivity","Tox21_MSTI","","DTXSID0045707","DTXSID","COC(=O)c1cncn1C(C)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID0045709","DTXSID","CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1"
"Reactivity","Tox21_MSTI","","DTXSID9020247","DTXSID","CNC(=O)Oc1cccc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID5020944","DTXSID","NC(=O)NN=Cc1ccc([N+](=O)[O-])o1"
"Reactivity","Tox21_MSTI","","DTXSID6020804","DTXSID","N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7029320","DTXSID","CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5033757","DTXSID","CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1"
"Reactivity","Tox21_MSTI","","DTXSID9020116","DTXSID","Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1"
"Reactivity","Tox21_MSTI","","DTXSID1021166","DTXSID","CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2"
"Reactivity","Tox21_MSTI","","DTXSID6023652","DTXSID","Nc1nc2nc[nH]c2c(=S)[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID0021256","DTXSID","O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID3020910","DTXSID","CS(=O)(=O)OCCCCOS(C)(=O)=O"
"Reactivity","Tox21_MSTI","","DTXSID6025018","DTXSID","C1CCC(NC2CCCCC2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID5033468","DTXSID","CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID1026031","DTXSID","CCCCCCCCCCCCOS(=O)(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID3033307","DTXSID","CCCCCCCCCCCCCCCC[n+]1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8026018","DTXSID","COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID1025437","DTXSID","N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID9020407","DTXSID","CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1"
"Reactivity","Tox21_MSTI","","DTXSID0020107","DTXSID","COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID5020653","DTXSID","CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0020650","DTXSID","O=C(O)c1cc(O)c(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID5021126","DTXSID","c1ccc2c(c1)Nc1ccccc1S2"
"Reactivity","Tox21_MSTI","","DTXSID6023733","DTXSID","CCCC(CCC)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID8020094","DTXSID","Nc1ccccc1C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6021959","DTXSID","Oc1c(Br)cc(Br)cc1Br"
"Reactivity","Tox21_MSTI","","DTXSID6020690","DTXSID","Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID1020699","DTXSID","CCCCCCc1ccc(O)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID7021237","DTXSID","COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC"
"Reactivity","Tox21_MSTI","","DTXSID6021375","DTXSID","CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID6021824","DTXSID","Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID7024538","DTXSID","O=C1c2c(O)cccc2Cc2cccc(O)c21"
"Reactivity","Tox21_MSTI","","DTXSID9020328","DTXSID","O=C1c2cccc(O)c2C(=O)c2c(O)cccc21"
"Reactivity","Tox21_MSTI","","DTXSID3024449","DTXSID","C=CCNC(N)=S"
"Reactivity","Tox21_MSTI","","DTXSID5023794","DTXSID","C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O"
"Reactivity","Tox21_MSTI","","DTXSID9020617","DTXSID","C=CCc1ccc(O)c(OC)c1"
"Reactivity","Tox21_MSTI","","DTXSID0022777","DTXSID","Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4020086","DTXSID","CC=Cc1ccc(OC)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7020972","DTXSID","O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1"
"Reactivity","Tox21_MSTI","","DTXSID9025299","DTXSID","CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID0020810","DTXSID","S=c1[nH]cnc2[nH]cnc12"
"Reactivity","Tox21_MSTI","","DTXSID4020616","DTXSID","CC12CCC(CC1)C(C)(C)O2"
"Reactivity","Tox21_MSTI","","DTXSID0020369","DTXSID","CN(C)N=Nc1nc[nH]c1C(N)=O"
"Reactivity","Tox21_MSTI","","DTXSID4020791","DTXSID","CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC"
"Reactivity","Tox21_MSTI","","DTXSID0050423","DTXSID","O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O"
"Reactivity","Tox21_MSTI","","DTXSID8020917","DTXSID","NCCNc1cccc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID0021121","DTXSID","N=C(N)NC(=N)NCCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID0043892","DTXSID","O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1"
"Reactivity","Tox21_MSTI","","DTXSID0046989","DTXSID","N[C@H](Cc1c[nH]c2ccccc12)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID5045756","DTXSID","CCN1CCc2nc(N)oc2CC1"
"Reactivity","Tox21_MSTI","","DTXSID4045763","DTXSID","COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID9045768","DTXSID","CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO"
"Reactivity","Tox21_MSTI","","DTXSID3023471","DTXSID","CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C"
"Reactivity","Tox21_MSTI","","DTXSID8045771","DTXSID","CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.O=C(O)/C=C\C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID8044204","DTXSID","COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID8044545","DTXSID","CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID1045798","DTXSID","O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID1041132","DTXSID","Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID4042622","DTXSID","Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1"
"Reactivity","Tox21_MSTI","","DTXSID8045806","DTXSID","COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2"
"Reactivity","Tox21_MSTI","","DTXSID3045807","DTXSID","Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2020347","DTXSID","CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1"
"Reactivity","Tox21_MSTI","","DTXSID3041405","DTXSID","NC(=O)c1ccc([N+](=O)[O-])cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID5023871","DTXSID","Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID6045820","DTXSID","CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID5045835","DTXSID","COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID0045838","DTXSID","NCCc1cc(O)c(O)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID6021244","DTXSID","CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C"
"Reactivity","Tox21_MSTI","","DTXSID9045849","DTXSID","Oc1c(Br)cc(Br)c2cccnc12"
"Reactivity","Tox21_MSTI","","DTXSID3045851","DTXSID","CCC(=O)c1c(O)cc(O)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID8045852","DTXSID","CC(C)NNC(=O)c1ccncc1"
"Reactivity","Tox21_MSTI","","DTXSID5021251","DTXSID","O=C1NS(=O)(=O)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID6045874","DTXSID","CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID0044446","DTXSID","C[N+](C)(C)CC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6042521","DTXSID","Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID5045881","DTXSID","CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID5045887","DTXSID","CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N)n1"
"Reactivity","Tox21_MSTI","","DTXSID4045892","DTXSID","COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID6047446","DTXSID","O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1"
"Reactivity","Tox21_MSTI","","DTXSID1021114","DTXSID","C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID9045897","DTXSID","O=C1C(O)=C(O)C(=O)C(O)=C1O"
"Reactivity","Tox21_MSTI","","DTXSID7023485","DTXSID","O=C(CCBr)N1CCN(C(=O)CCBr)CC1"
"Reactivity","Tox21_MSTI","","DTXSID5045916","DTXSID","COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=C(O)C(O)C(O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID9040687","DTXSID","CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1"
"Reactivity","Tox21_MSTI","","DTXSID0023169","DTXSID","CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7037131","DTXSID","CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1"
"Reactivity","Tox21_MSTI","","DTXSID7023227","DTXSID","CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8023395","DTXSID","CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O"
"Reactivity","Tox21_MSTI","","DTXSID4045921","DTXSID","COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12"
"Reactivity","Tox21_MSTI","","DTXSID3044203","DTXSID","CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1"
"Reactivity","Tox21_MSTI","","DTXSID9045922","DTXSID","CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID8023636","DTXSID","CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6043913","DTXSID","COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]"
"Reactivity","Tox21_MSTI","","DTXSID8045935","DTXSID","CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21"
"Reactivity","Tox21_MSTI","","DTXSID8045939","DTXSID","O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O"
"Reactivity","Tox21_MSTI","","DTXSID7045940","DTXSID","CCCc1cc(C(N)=S)ccn1"
"Reactivity","Tox21_MSTI","","DTXSID7045942","DTXSID","CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C"
"Reactivity","Tox21_MSTI","","DTXSID2045943","DTXSID","Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID7045946","DTXSID","Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7045948","DTXSID","CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN"
"Reactivity","Tox21_MSTI","","DTXSID4023416","DTXSID","COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC"
"Reactivity","Tox21_MSTI","","DTXSID1045952","DTXSID","CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1"
"Reactivity","Tox21_MSTI","","DTXSID6045955","DTXSID","CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12"
"Reactivity","Tox21_MSTI","","DTXSID6045957","DTXSID","COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C"
"Reactivity","Tox21_MSTI","","DTXSID1045958","DTXSID","CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2"
"Reactivity","Tox21_MSTI","","DTXSID5045960","DTXSID","O=C1c2ccccc2C(=O)c2c1ccc(O)c2O"
"Reactivity","Tox21_MSTI","","DTXSID5045964","DTXSID","CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1"
"Reactivity","Tox21_MSTI","","DTXSID2020898","DTXSID","CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID5022801","DTXSID","Oc1c(Cl)cc(Cl)c2cccnc12"
"Reactivity","Tox21_MSTI","","DTXSID4045973","DTXSID","Oc1ccc(Cl)c2cccnc12"
"Reactivity","Tox21_MSTI","","DTXSID7045996","DTXSID","Cc1ccc(C(C)C)cc2c(C)ccc1-2"
"Reactivity","Tox21_MSTI","","DTXSID5046017","DTXSID","CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID9023388","DTXSID","Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1"
"Reactivity","Tox21_MSTI","","DTXSID5046019","DTXSID","OC[C@H]1O[C@@H](n2cnc3c(=S)cc[nH]c32)[C@H](O)[C@@H]1O"
"Reactivity","Tox21_MSTI","","DTXSID5022986","DTXSID","CNC[C@H](O)c1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID3022904","DTXSID","CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C"
"Reactivity","Tox21_MSTI","","DTXSID4022783","DTXSID","CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1"
"Reactivity","Tox21_MSTI","","DTXSID9023590","DTXSID","C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1"
"Reactivity","Tox21_MSTI","","DTXSID9046029","DTXSID","O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1"
"Reactivity","Tox21_MSTI","","DTXSID2047804","DTXSID","CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4027991","DTXSID","CCCCCCCCCCCCCCCCO"
"Reactivity","Tox21_MSTI","","DTXSID8026935","DTXSID","CCCCCCCCCCCCCCCCCCO"
"Reactivity","Tox21_MSTI","","DTXSID9021138","DTXSID","Nc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3021148","DTXSID","NNc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID2022593","DTXSID","CC(=O)Nc1ccc(C=NNC(N)=S)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7023352","DTXSID","CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C"
"Reactivity","Tox21_MSTI","","DTXSID2042436","DTXSID","COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID2047806","DTXSID","NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0022935","DTXSID","NNc1nnc(NN)c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID8023472","DTXSID","CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O"
"Reactivity","Tox21_MSTI","","DTXSID9023677","DTXSID","CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2"
"Reactivity","Tox21_MSTI","","DTXSID3023340","DTXSID","COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2"
"Reactivity","Tox21_MSTI","","DTXSID2022753","DTXSID","Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1"
"Reactivity","Tox21_MSTI","","DTXSID4026181","DTXSID","O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O"
"Reactivity","Tox21_MSTI","","DTXSID5023586","DTXSID","CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4046076","DTXSID","CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID3046081","DTXSID","Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C"
"Reactivity","Tox21_MSTI","","DTXSID3046083","DTXSID","O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1"
"Reactivity","Tox21_MSTI","","DTXSID1020803","DTXSID","Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1"
"Reactivity","Tox21_MSTI","","DTXSID8046088","DTXSID","CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID3044205","DTXSID","COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[n-]2)c1C"
"Reactivity","Tox21_MSTI","","DTXSID9022780","DTXSID","CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1"
"Reactivity","Tox21_MSTI","","DTXSID1021744","DTXSID","CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O"
"Reactivity","Tox21_MSTI","","DTXSID7046091","DTXSID","CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21"
"Reactivity","Tox21_MSTI","","DTXSID4046101","DTXSID","Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O"
"Reactivity","Tox21_MSTI","","DTXSID9046104","DTXSID","NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21"
"Reactivity","Tox21_MSTI","","DTXSID8046113","DTXSID","CC=CC=NNC(=O)c1ccncc1"
"Reactivity","Tox21_MSTI","","DTXSID3046114","DTXSID","Nc1ccc(C(=O)Nc2ccccc2N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2046127","DTXSID","COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6046131","DTXSID","O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID1046134","DTXSID","CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1"
"Reactivity","Tox21_MSTI","","DTXSID1046136","DTXSID","O=S(=O)(O)c1cc(I)c(O)c2ncccc12"
"Reactivity","Tox21_MSTI","","DTXSID6046137","DTXSID","Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12"
"Reactivity","Tox21_MSTI","","DTXSID9046150","DTXSID","Cc1cccc(C)c1NC(=O)CN1CCCC1"
"Reactivity","Tox21_MSTI","","DTXSID9046158","DTXSID","Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7046174","DTXSID","Oc1ccccc1C=NCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID1046180","DTXSID","CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"
"Reactivity","Tox21_MSTI","","DTXSID1046188","DTXSID","NNC(=O)CP(=O)(c1ccccc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID0046193","DTXSID","Cc1ccc2c(c1)C1CN(C)CCC1N2"
"Reactivity","Tox21_MSTI","","DTXSID0040678","DTXSID","COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID5048184","DTXSID","C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O"
"Reactivity","Tox21_MSTI","","DTXSID4032378","DTXSID","O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5046225","DTXSID","[O-][S+](c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O"
"Reactivity","Tox21_MSTI","","DTXSID0046226","DTXSID","O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"
"Reactivity","Tox21_MSTI","","DTXSID5046227","DTXSID","O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O"
"Reactivity","Tox21_MSTI","","DTXSID9046235","DTXSID","Cc1ccc2c(Br)cc(Br)c(O)c2n1"
"Reactivity","Tox21_MSTI","","DTXSID8046244","DTXSID","O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3044413","DTXSID","CCN1CCCC1=O"
"Reactivity","Tox21_MSTI","","DTXSID1046263","DTXSID","Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2"
"Reactivity","Tox21_MSTI","","DTXSID3022326","DTXSID","C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"
"Reactivity","Tox21_MSTI","","DTXSID0046270","DTXSID","CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0046272","DTXSID","O=C(NN=Cc1ccccc1O)c1ccncc1"
"Reactivity","Tox21_MSTI","","DTXSID0046274","DTXSID","CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1"
"Reactivity","Tox21_MSTI","","DTXSID0046276","DTXSID","COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5046277","DTXSID","O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1"
"Reactivity","Tox21_MSTI","","DTXSID4045002","DTXSID","COc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC"
"Reactivity","Tox21_MSTI","","DTXSID9046281","DTXSID","Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID4046284","DTXSID","O=[N+]([O-])c1ccc(O)c2ncccc12"
"Reactivity","Tox21_MSTI","","DTXSID9046289","DTXSID","CCOC(=O)c1c(C)n(C)c2ccc(O)cc12"
"Reactivity","Tox21_MSTI","","DTXSID8046296","DTXSID","O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID3046297","DTXSID","O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1"
"Reactivity","Tox21_MSTI","","DTXSID9023170","DTXSID","CC(C)COC(=O)c1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0046305","DTXSID","COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2"
"Reactivity","Tox21_MSTI","","DTXSID1047817","DTXSID","COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC"
"Reactivity","Tox21_MSTI","","DTXSID9020031","DTXSID","Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O"
"Reactivity","Tox21_MSTI","","DTXSID1047819","DTXSID","O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1"
"Reactivity","Tox21_MSTI","","DTXSID9046310","DTXSID","OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"
"Reactivity","Tox21_MSTI","","DTXSID4046315","DTXSID","CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21"
"Reactivity","Tox21_MSTI","","DTXSID4044585","DTXSID","O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1"
"Reactivity","Tox21_MSTI","","DTXSID6022684","DTXSID","Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID3046320","DTXSID","CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1"
"Reactivity","Tox21_MSTI","","DTXSID3046326","DTXSID","CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1"
"Reactivity","Tox21_MSTI","","DTXSID6046349","DTXSID","C[C@H](N)[C@H](O)c1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID3026279","DTXSID","O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID0046357","DTXSID","CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9046360","DTXSID","CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID1032278","DTXSID","CC[C@]1(O)C[C@H]2C[N@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1"
"Reactivity","Tox21_MSTI","","DTXSID9021130","DTXSID","CC1=NN(c2ccccc2)C(=O)C1"
"Reactivity","Tox21_MSTI","","DTXSID9022360","DTXSID","CC(C)(C)CC(C)(C)c1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9027441","DTXSID","CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID5037028","DTXSID","CCCCCCCCCCCCCCCC[N+](C)(C)C"
"Reactivity","Tox21_MSTI","","DTXSID1040794","DTXSID","[O-]c1ccccc1-c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8023214","DTXSID","N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID9026689","DTXSID","CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O"
"Reactivity","Tox21_MSTI","","DTXSID2026523","DTXSID","O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2021602","DTXSID","CCCCCCCCCCCCCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID9022603","DTXSID","Nc1cc(-c2ccncc2)c[nH]c1=O"
"Reactivity","Tox21_MSTI","","DTXSID8023719","DTXSID","Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2"
"Reactivity","Tox21_MSTI","","DTXSID0040757","DTXSID","CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1"
"Reactivity","Tox21_MSTI","","DTXSID7046386","DTXSID","COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID5024926","DTXSID","Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1"
"Reactivity","Tox21_MSTI","","DTXSID7046388","DTXSID","Nc1nc(N)c(-c2ccccc2)s1"
"Reactivity","Tox21_MSTI","","DTXSID1041897","DTXSID","[O-][n+]1ccccc1SSc1cccc[n+]1[O-]"
"Reactivity","Tox21_MSTI","","DTXSID6046391","DTXSID","CC(=O)Nc1ncc([N+](=O)[O-])s1"
"Reactivity","Tox21_MSTI","","DTXSID1046392","DTXSID","NC(=S)N/N=C/c1cccnc1"
"Reactivity","Tox21_MSTI","","DTXSID1046398","DTXSID","CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1"
"Reactivity","Tox21_MSTI","","DTXSID6046399","DTXSID","NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1"
"Reactivity","Tox21_MSTI","","DTXSID8046400","DTXSID","CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO"
"Reactivity","Tox21_MSTI","","DTXSID3046401","DTXSID","Cc1ccc(O)c2ncccc12"
"Reactivity","Tox21_MSTI","","DTXSID8046402","DTXSID","O=[N+]([O-])c1ccc(/C=N\O)o1"
"Reactivity","Tox21_MSTI","","DTXSID8046406","DTXSID","O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7029160","DTXSID","CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO"
"Reactivity","Tox21_MSTI","","DTXSID2046418","DTXSID","N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6046422","DTXSID","N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID1046427","DTXSID","COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC"
"Reactivity","Tox21_MSTI","","DTXSID0046430","DTXSID","C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12"
"Reactivity","Tox21_MSTI","","DTXSID0046432","DTXSID","CN1C[C@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1"
"Reactivity","Tox21_MSTI","","DTXSID8044206","DTXSID","Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5046439","DTXSID","CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID7044217","DTXSID","CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9046445","DTXSID","C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4023753","DTXSID","O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1"
"Reactivity","Tox21_MSTI","","DTXSID3046453","DTXSID","Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8046456","DTXSID","Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O"
"Reactivity","Tox21_MSTI","","DTXSID6023369","DTXSID","CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21"
"Reactivity","Tox21_MSTI","","DTXSID3023051","DTXSID","CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID3022584","DTXSID","CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7046467","DTXSID","CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1"
"Reactivity","Tox21_MSTI","","DTXSID6046472","DTXSID","CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3044758","DTXSID","CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID6046474","DTXSID","CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID0046480","DTXSID","Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID0046482","DTXSID","Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID5046483","DTXSID","CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23"
"Reactivity","Tox21_MSTI","","DTXSID0046488","DTXSID","COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4046492","DTXSID","CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0023371","DTXSID","COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID7040653","DTXSID","O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3040647","DTXSID","C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1"
"Reactivity","Tox21_MSTI","","DTXSID6046507","DTXSID","CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5047825","DTXSID","CCC1=C[C@@H]2C[N@](C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID8046531","DTXSID","OCc1ccccn1"
"Reactivity","Tox21_MSTI","","DTXSID8041743","DTXSID","Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID2041759","DTXSID","CCCCCCCCCCCCCCCC[N+](C)(C)CC"
"Reactivity","Tox21_MSTI","","DTXSID0044367","DTXSID","CCCCCCCCCCCCCC[N+](C)(C)C"
"Reactivity","Tox21_MSTI","","DTXSID0023244","DTXSID","CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
"Reactivity","Tox21_MSTI","","DTXSID4020614","DTXSID","C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C"
"Reactivity","Tox21_MSTI","","DTXSID1046550","DTXSID","Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O"
"Reactivity","Tox21_MSTI","","DTXSID6046553","DTXSID","C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C"
"Reactivity","Tox21_MSTI","","DTXSID6046555","DTXSID","CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1"
"Reactivity","Tox21_MSTI","","DTXSID0043761","DTXSID","O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID0046561","DTXSID","NCc1ccccc1Sc1ccccc1CO"
"Reactivity","Tox21_MSTI","","DTXSID0046563","DTXSID","c1ccc(CNCCNCc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9046572","DTXSID","N#CCC(=O)NN"
"Reactivity","Tox21_MSTI","","DTXSID1027479","DTXSID","Cc1ccc(O)c(-n2nc3ccccc3n2)c1"
"Reactivity","Tox21_MSTI","","DTXSID4043777","DTXSID","Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1"
"Reactivity","Tox21_MSTI","","DTXSID9046576","DTXSID","CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID3046580","DTXSID","CC(C)CCOC(=O)c1ccc(N(C)C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9044821","DTXSID","CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8046589","DTXSID","C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C"
"Reactivity","Tox21_MSTI","","DTXSID5039721","DTXSID","CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO"
"Reactivity","Tox21_MSTI","","DTXSID2046599","DTXSID","CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID4046600","DTXSID","CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1"
"Reactivity","Tox21_MSTI","","DTXSID6040662","DTXSID","Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O"
"Reactivity","Tox21_MSTI","","DTXSID9047833","DTXSID","CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4046606","DTXSID","CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID3046619","DTXSID","Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID3021223","DTXSID","Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID7046627","DTXSID","COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO"
"Reactivity","Tox21_MSTI","","DTXSID9023706","DTXSID","C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O"
"Reactivity","Tox21_MSTI","","DTXSID4023094","DTXSID","C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC"
"Reactivity","Tox21_MSTI","","DTXSID0046648","DTXSID","C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O"
"Reactivity","Tox21_MSTI","","DTXSID9046651","DTXSID","COc1ccc(-c2cc(=S)ss2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0022725","DTXSID","CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9047839","DTXSID","CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3046663","DTXSID","CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9022609","DTXSID","C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O"
"Reactivity","Tox21_MSTI","","DTXSID0023296","DTXSID","CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1"
"Reactivity","Tox21_MSTI","","DTXSID0023036","DTXSID","CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C"
"Reactivity","Tox21_MSTI","","DTXSID2046678","DTXSID","C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12"
"Reactivity","Tox21_MSTI","","DTXSID1046685","DTXSID","O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2"
"Reactivity","Tox21_MSTI","","DTXSID1046687","DTXSID","COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1"
"Reactivity","Tox21_MSTI","","DTXSID6046688","DTXSID","Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID0046692","DTXSID","Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1"
"Reactivity","Tox21_MSTI","","DTXSID8044208","DTXSID","Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID5046695","DTXSID","CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1"
"Reactivity","Tox21_MSTI","","DTXSID5046697","DTXSID","C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23"
"Reactivity","Tox21_MSTI","","DTXSID8047842","DTXSID","Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1"
"Reactivity","Tox21_MSTI","","DTXSID0020737","DTXSID","c1ccc2[nH]ccc2c1"
"Reactivity","Tox21_MSTI","","DTXSID8021775","DTXSID","Cc1c[nH]c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID1046714","DTXSID","CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1"
"Reactivity","Tox21_MSTI","","DTXSID0046721","DTXSID","COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC"
"Reactivity","Tox21_MSTI","","DTXSID0046725","DTXSID","Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2"
"Reactivity","Tox21_MSTI","","DTXSID3041665","DTXSID","CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID3046742","DTXSID","O=C([O-])C1(C(=O)[O-])CCC1.[Pt+2]"
"Reactivity","Tox21_MSTI","","DTXSID8046743","DTXSID","O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID6041133","DTXSID","O=C(CCCCCCC(=O)Nc1ccccc1)NO"
"Reactivity","Tox21_MSTI","","DTXSID8047846","DTXSID","Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2"
"Reactivity","Tox21_MSTI","","DTXSID1046768","DTXSID","O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I"
"Reactivity","Tox21_MSTI","","DTXSID6032649","DTXSID","CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C"
"Reactivity","Tox21_MSTI","","DTXSID5046770","DTXSID","CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID9046780","DTXSID","NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1"
"Reactivity","Tox21_MSTI","","DTXSID6022892","DTXSID","CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID9046786","DTXSID","CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O"
"Reactivity","Tox21_MSTI","","DTXSID5046801","DTXSID","CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID9046813","DTXSID","N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9046817","DTXSID","Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1"
"Reactivity","Tox21_MSTI","","DTXSID8046820","DTXSID","CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC"
"Reactivity","Tox21_MSTI","","DTXSID9022944","DTXSID","COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3"
"Reactivity","Tox21_MSTI","","DTXSID9045007","DTXSID","O=[N+]([O-])c1ccc([As](=O)(O)O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2046888","DTXSID","Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21"
"Reactivity","Tox21_MSTI","","DTXSID4021397","DTXSID","CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID1046891","DTXSID","Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br"
"Reactivity","Tox21_MSTI","","DTXSID6046892","DTXSID","CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC"
"Reactivity","Tox21_MSTI","","DTXSID2026446","DTXSID","CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC"
"Reactivity","Tox21_MSTI","","DTXSID0040464","DTXSID","CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C"
"Reactivity","Tox21_MSTI","","DTXSID8046903","DTXSID","N=C(N)NN=C(C=Cc1ccc([N+](=O)[O-])o1)C=Cc1ccc([N+](=O)[O-])o1"
"Reactivity","Tox21_MSTI","","DTXSID3046908","DTXSID","N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7046910","DTXSID","NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2046919","DTXSID","Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1048918","DTXSID","C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6048919","DTXSID","CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9048936","DTXSID","CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2cccs2)C[C@H]1C"
"Reactivity","Tox21_MSTI","","DTXSID1023231","DTXSID","CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1"
"Reactivity","Tox21_MSTI","","DTXSID0048894","DTXSID","CN(C)CCc1c[nH]c2ccc(O)cc12"
"Reactivity","Tox21_MSTI","","DTXSID5048899","DTXSID","CN(C)CCc1c[nH]c2cccc(O)c12"
"Reactivity","Tox21_MSTI","","DTXSID2048905","DTXSID","CO[C@]12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5"
"Reactivity","Tox21_MSTI","","DTXSID9048932","DTXSID","CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID7023853","DTXSID","O=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID7048580","DTXSID","N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2"
"Reactivity","Tox21_MSTI","","DTXSID2048581","DTXSID","CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID7048582","DTXSID","CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1"
"Reactivity","Tox21_MSTI","","DTXSID1048590","DTXSID","CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1"
"Reactivity","Tox21_MSTI","","DTXSID6048591","DTXSID","CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)[O-])C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21"
"Reactivity","Tox21_MSTI","","DTXSID1048592","DTXSID","CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1"
"Reactivity","Tox21_MSTI","","DTXSID1048596","DTXSID","O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8048606","DTXSID","O=C([O-])c1ccccc1Nc1cc(Cl)ccc1C(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID3043782","DTXSID","O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2048618","DTXSID","CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID3023685","DTXSID","Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1048627","DTXSID","CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1"
"Reactivity","Tox21_MSTI","","DTXSID3048607","DTXSID","N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1"
"Reactivity","Tox21_MSTI","","DTXSID5048637","DTXSID","CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl.O=C(O)/C=C/C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID4048644","DTXSID","C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21"
"Reactivity","Tox21_MSTI","","DTXSID9048649","DTXSID","COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID2049135","DTXSID","CCC1(c2cnc[nH]2)Cc2ccccc2C1"
"Reactivity","Tox21_MSTI","","DTXSID3048653","DTXSID","CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1022764","DTXSID","CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21"
"Reactivity","Tox21_MSTI","","DTXSID8048656","DTXSID","COC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@H]1C.O=C(O)/C=C\C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID3048657","DTXSID","Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12"
"Reactivity","Tox21_MSTI","","DTXSID2048660","DTXSID","Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1"
"Reactivity","Tox21_MSTI","","DTXSID7048661","DTXSID","Cc1cccc(Cc2c[nH]cn2)c1C"
"Reactivity","Tox21_MSTI","","DTXSID2048666","DTXSID","Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID1048671","DTXSID","Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1"
"Reactivity","Tox21_MSTI","","DTXSID8023393","DTXSID","Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID4022602","DTXSID","CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0048680","DTXSID","N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID5048685","DTXSID","CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21"
"Reactivity","Tox21_MSTI","","DTXSID4048690","DTXSID","CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1"
"Reactivity","Tox21_MSTI","","DTXSID9048691","DTXSID","COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C"
"Reactivity","Tox21_MSTI","","DTXSID9048693","DTXSID","CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID4048698","DTXSID","CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8021517","DTXSID","O=C(O)/C=C\C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID1022843","DTXSID","CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3023425","DTXSID","Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4048725","DTXSID","CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1"
"Reactivity","Tox21_MSTI","","DTXSID9048728","DTXSID","Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N"
"Reactivity","Tox21_MSTI","","DTXSID7048744","DTXSID","ClCCN(CCCl)CCCl"
"Reactivity","Tox21_MSTI","","DTXSID2048745","DTXSID","CC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cc(Cl)ccc2C#N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8048787","DTXSID","CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2"
"Reactivity","Tox21_MSTI","","DTXSID7048796","DTXSID","CCCCCOc1ccc(C2SC(=O)NC2=O)cc1OCC"
"Reactivity","Tox21_MSTI","","DTXSID7048798","DTXSID","CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1"
"Reactivity","Tox21_MSTI","","DTXSID4048804","DTXSID","CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1"
"Reactivity","Tox21_MSTI","","DTXSID7048619","DTXSID","Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1"
"Reactivity","Tox21_MSTI","","DTXSID5020312","DTXSID","Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2C"
"Reactivity","Tox21_MSTI","","DTXSID2048820","DTXSID","Oc1ccc([C@H]2CNCc3c2ccc(O)c3O)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID7048821","DTXSID","CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1"
"Reactivity","Tox21_MSTI","","DTXSID2048822","DTXSID","O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7044132","DTXSID","CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1"
"Reactivity","Tox21_MSTI","","DTXSID2048826","DTXSID","Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID6048838","DTXSID","COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC"
"Reactivity","Tox21_MSTI","","DTXSID1048839","DTXSID","CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0048840","DTXSID","CC(CCc1ccc2c(c1)OCO2)NN"
"Reactivity","Tox21_MSTI","","DTXSID0048842","DTXSID","CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5048845","DTXSID","CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21"
"Reactivity","Tox21_MSTI","","DTXSID0048846","DTXSID","O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2"
"Reactivity","Tox21_MSTI","","DTXSID5048847","DTXSID","N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4C[C@@H]4F)c3c2Cl)CC12CC2"
"Reactivity","Tox21_MSTI","","DTXSID7023722","DTXSID","O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID5048849","DTXSID","CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID2023353","DTXSID","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8048860","DTXSID","Cc1c(N)c(=O)n(-c2ccccc2)n1C"
"Reactivity","Tox21_MSTI","","DTXSID3048863","DTXSID","C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C"
"Reactivity","Tox21_MSTI","","DTXSID8034324","DTXSID","CCOP(=S)(OCC)ON=C(C#N)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8048943","DTXSID","C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1"
"Reactivity","Tox21_MSTI","","DTXSID5044029","DTXSID","Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID3048948","DTXSID","NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1"
"Reactivity","Tox21_MSTI","","DTXSID2048957","DTXSID","Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4036514","DTXSID","C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2"
"Reactivity","Tox21_MSTI","","DTXSID6048961","DTXSID","CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1"
"Reactivity","Tox21_MSTI","","DTXSID6048965","DTXSID","CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID1021455","DTXSID","O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID6048967","DTXSID","O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1"
"Reactivity","Tox21_MSTI","","DTXSID0048975","DTXSID","C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID4048983","DTXSID","CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)[O-])O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C"
"Reactivity","Tox21_MSTI","","DTXSID9044112","DTXSID","COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID3026190","DTXSID","O=C(CCl)c1ccc(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID3024499","DTXSID","Nc1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2024747","DTXSID","O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID4022785","DTXSID","CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1"
"Reactivity","Tox21_MSTI","","DTXSID0023747","DTXSID","Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1"
"Reactivity","Tox21_MSTI","","DTXSID2049002","DTXSID","Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID6043915","DTXSID","CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
"Reactivity","Tox21_MSTI","","DTXSID1049015","DTXSID","CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6040246","DTXSID","CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6021240","DTXSID","CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C"
"Reactivity","Tox21_MSTI","","DTXSID4044664","DTXSID","CCOC(=O)NNc1nncc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID9049035","DTXSID","Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1"
"Reactivity","Tox21_MSTI","","DTXSID8023137","DTXSID","OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID9049037","DTXSID","O=C(O)/C=C/C(=O)O.c1ccc(C(O[C@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8049042","DTXSID","O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4023595","DTXSID","CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O"
"Reactivity","Tox21_MSTI","","DTXSID3049045","DTXSID","COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC"
"Reactivity","Tox21_MSTI","","DTXSID8049046","DTXSID","CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12"
"Reactivity","Tox21_MSTI","","DTXSID1049065","DTXSID","O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1"
"Reactivity","Tox21_MSTI","","DTXSID6049066","DTXSID","CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O"
"Reactivity","Tox21_MSTI","","DTXSID1049067","DTXSID","CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2"
"Reactivity","Tox21_MSTI","","DTXSID8020755","DTXSID","NNC(=O)c1ccncc1"
"Reactivity","Tox21_MSTI","","DTXSID4049082","DTXSID","COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC"
"Reactivity","Tox21_MSTI","","DTXSID9049083","DTXSID","[NH3+]c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8023262","DTXSID","c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2"
"Reactivity","Tox21_MSTI","","DTXSID9057717","DTXSID","CNCC(O)c1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID9044950","DTXSID","O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O"
"Reactivity","Tox21_MSTI","","DTXSID8023505","DTXSID","CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C"
"Reactivity","Tox21_MSTI","","DTXSID7044346","DTXSID","C/C1=C2/[N-][C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]2C(O)[C@@H](n3cnc4cc(C)c(C)cc43)O[C@@H]2CO)[C@]2(C)N=C(/C(C)=C3\N=C(/C=C4\N=C1[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]3(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O.[C-]#N.[Co+3]"
"Reactivity","Tox21_MSTI","","DTXSID9057688","DTXSID","CC(=O)/C=C/C=C1/C2CCC(C2)C1(C)C"
"Reactivity","Tox21_MSTI","","DTXSID9057638","DTXSID","Cc1ccc([N+](=O)[O-])c([Hg+])c1[O-]"
"Reactivity","Tox21_MSTI","","DTXSID6057746","DTXSID","CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8057853","DTXSID","Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C"
"Reactivity","Tox21_MSTI","","DTXSID1057618","DTXSID","C/C(=N/NC(=O)c1ccncc1)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0022854","DTXSID","O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1"
"Reactivity","Tox21_MSTI","","DTXSID4057689","DTXSID","CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC"
"Reactivity","Tox21_MSTI","","DTXSID6057823","DTXSID","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccco1"
"Reactivity","Tox21_MSTI","","DTXSID3057852","DTXSID","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCCC1"
"Reactivity","Tox21_MSTI","","DTXSID7057818","DTXSID","C/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1"
"Reactivity","Tox21_MSTI","","DTXSID8057697","DTXSID","CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]2(C)[C@H]1OC(C)=O"
"Reactivity","Tox21_MSTI","","DTXSID7023140","DTXSID","CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1043839","DTXSID","C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1"
"Reactivity","Tox21_MSTI","","DTXSID2057651","DTXSID","CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1"
"Reactivity","Tox21_MSTI","","DTXSID4057633","DTXSID","CCCCCOc1ccccc1/C(=C\SC)n1ccnc1"
"Reactivity","Tox21_MSTI","","DTXSID7023148","DTXSID","CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I"
"Reactivity","Tox21_MSTI","","DTXSID1057610","DTXSID","COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0057835","DTXSID","Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C"
"Reactivity","Tox21_MSTI","","DTXSID0057677","DTXSID","CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1"
"Reactivity","Tox21_MSTI","","DTXSID9057844","DTXSID","COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0057673","DTXSID","Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2"
"Reactivity","Tox21_MSTI","","DTXSID0057702","DTXSID","CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C"
"Reactivity","Tox21_MSTI","","DTXSID2057653","DTXSID","COc1ccnc2c1CCCCC2[S+]([O-])c1nc2ccccc2[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID5023247","DTXSID","Cc1cc(O)c2ccccc2c1O"
"Reactivity","Tox21_MSTI","","DTXSID1022683","DTXSID","Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1057749","DTXSID","NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1"
"Reactivity","Tox21_MSTI","","DTXSID8057805","DTXSID","CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID2057815","DTXSID","COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC"
"Reactivity","Tox21_MSTI","","DTXSID8022610","DTXSID","CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID4057849","DTXSID","CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1"
"Reactivity","Tox21_MSTI","","DTXSID5057838","DTXSID","Nc1nc2ccccc2n1Cc1ccc(F)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1057741","DTXSID","CCc1cccc2c(CCO)c[nH]c12"
"Reactivity","Tox21_MSTI","","DTXSID8049414","DTXSID","c1ccc2c(c1)CCc1ccccc1N2"
"Reactivity","Tox21_MSTI","","DTXSID7057608","DTXSID","Oc1ccccc1-c1nnco1"
"Reactivity","Tox21_MSTI","","DTXSID3057696","DTXSID","Oc1cccc2[nH]ccc12"
"Reactivity","Tox21_MSTI","","DTXSID0057621","DTXSID","CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21"
"Reactivity","Tox21_MSTI","","DTXSID9057636","DTXSID","CC(C)NC(=O)c1ccc(C=O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7051715","DTXSID","COC(=O)C=C(C)N"
"Reactivity","Tox21_MSTI","","DTXSID9057846","DTXSID","O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O"
"Reactivity","Tox21_MSTI","","DTXSID7057783","DTXSID","CCCC(CCC)(C(=O)OCC)C(=O)OCC"
"Reactivity","Tox21_MSTI","","DTXSID4057687","DTXSID","CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1"
"Reactivity","Tox21_MSTI","","DTXSID2057738","DTXSID","OC1(c2ccccc2)CCNCC1"
"Reactivity","Tox21_MSTI","","DTXSID9057840","DTXSID","CC=C(C(=CC)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3057854","DTXSID","Clc1ccc2c(c1)Nc1ccccc1S2"
"Reactivity","Tox21_MSTI","","DTXSID8057645","DTXSID","COC(=O)c1nc(Cl)c(Cl)nc1N"
"Reactivity","Tox21_MSTI","","DTXSID2057730","DTXSID","CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC)CC[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID7057812","DTXSID","Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID3057804","DTXSID","CC(=O)N1CCN(c2ccc(O)cc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID2057732","DTXSID","CCOC(=O)c1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID6057667","DTXSID","O=C1Cc2cc(Cl)ccc2N1"
"Reactivity","Tox21_MSTI","","DTXSID7057656","DTXSID","O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F"
"Reactivity","Tox21_MSTI","","DTXSID5057709","DTXSID","CCCc1ncc(C(=O)O)s1"
"Reactivity","Tox21_MSTI","","DTXSID7057787","DTXSID","CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1"
"Reactivity","Tox21_MSTI","","DTXSID2057782","DTXSID","Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1"
"Reactivity","Tox21_MSTI","","DTXSID3057802","DTXSID","Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2"
"Reactivity","Tox21_MSTI","","DTXSID1057791","DTXSID","CO/N=C(\C(=O)O)c1csc(NC(=O)CCl)n1"
"Reactivity","Tox21_MSTI","","DTXSID4057768","DTXSID","CCC[S+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1"
"Reactivity","Tox21_MSTI","","DTXSID3057644","DTXSID","Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1057797","DTXSID","Cc1[nH]cnc1-c1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5057751","DTXSID","CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID2057655","DTXSID","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21"
"Reactivity","Tox21_MSTI","","DTXSID7057650","DTXSID","CC(C(=O)c1ccccc1)N(C)C"
"Reactivity","Tox21_MSTI","","DTXSID8057809","DTXSID","O=c1[nH]sc2cc(Cl)ccc12"
"Reactivity","Tox21_MSTI","","DTXSID5057836","DTXSID","CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID0057679","DTXSID","O=c1[nH]c2ccccc2n1C1CCNCC1"
"Reactivity","Tox21_MSTI","","DTXSID0057700","DTXSID","O=C1CCCc2c(O)cccc21"
"Reactivity","Tox21_MSTI","","DTXSID4057714","DTXSID","O=C1Nc2cc(Cl)ccc2Oc2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID4057681","DTXSID","CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8057641","DTXSID","Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9057684","DTXSID","O=Cc1ccc(O)c(O)c1O"
"Reactivity","Tox21_MSTI","","DTXSID9057765","DTXSID","CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1"
"Reactivity","Tox21_MSTI","","DTXSID7057816","DTXSID","COc1ccc2[nH]c(SCc3ncc(C)c(OC)c3C)nc2c1"
"Reactivity","Tox21_MSTI","","DTXSID8042002","DTXSID","Nc1ccc(C(=O)OCC(O)CO)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8057693","DTXSID","O=C(O)c1ccccc1NCCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID2057657","DTXSID","CCC(=O)N(c1ccccc1)C1CCNCC1"
"Reactivity","Tox21_MSTI","","DTXSID7052446","DTXSID","Cc1cc(O)c(C)c(C)c1O"
"Reactivity","Tox21_MSTI","","DTXSID9057713","DTXSID","COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID9057719","DTXSID","COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0057750","DTXSID","O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID5057620","DTXSID","CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCCN)cccc2o1"
"Reactivity","Tox21_MSTI","","DTXSID6057611","DTXSID","COc1cc2c(cc1OC)CN(C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2"
"Reactivity","Tox21_MSTI","","DTXSID1057662","DTXSID","O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1"
"Reactivity","Tox21_MSTI","","DTXSID5057753","DTXSID","CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O"
"Reactivity","Tox21_MSTI","","DTXSID8044676","DTXSID","CCCCCCCCCCCCOCCO"
"Reactivity","Tox21_MSTI","","DTXSID5057834","DTXSID","CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
"Reactivity","Tox21_MSTI","","DTXSID2057817","DTXSID","NS(=O)(=O)c1cc(C(=O)NN2C[C@H]3[C@H]4CCC(C4)[C@H]3C2)ccc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2057603","DTXSID","CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@H](CC(=O)O)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID2042517","DTXSID","CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID6025309","DTXSID","CCOS(C)(=O)=O"
"Reactivity","Tox21_MSTI","","DTXSID8021488","DTXSID","O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1"
"Reactivity","Tox21_MSTI","","DTXSID8024658","DTXSID","BrCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID6020434","DTXSID","ClC/C=C/CCl"
"Reactivity","Tox21_MSTI","","DTXSID7030307","DTXSID","Nc1cc(Cl)cc(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID3020099","DTXSID","COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3"
"Reactivity","Tox21_MSTI","","DTXSID6022399","DTXSID","O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12"
"Reactivity","Tox21_MSTI","","DTXSID9020875","DTXSID","CNN"
"Reactivity","Tox21_MSTI","","DTXSID1021160","DTXSID","Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID5025447","DTXSID","ICCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID3026308","DTXSID","Cc1ccc(N)cc1C"
"Reactivity","Tox21_MSTI","","DTXSID6020983","DTXSID","O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34"
"Reactivity","Tox21_MSTI","","DTXSID4024646","DTXSID","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID5024471","DTXSID","Nc1cc(Cl)c([N+](=O)[O-])cc1O"
"Reactivity","Tox21_MSTI","","DTXSID5020287","DTXSID","Cc1ccc(Cl)cc1N"
"Reactivity","Tox21_MSTI","","DTXSID4021181","DTXSID","O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1"
"Reactivity","Tox21_MSTI","","DTXSID0026547","DTXSID","Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1"
"Reactivity","Tox21_MSTI","","DTXSID4023177","DTXSID","CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1"
"Reactivity","Tox21_MSTI","","DTXSID1033876","DTXSID","BrCCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7025633","DTXSID","Cc1ccc(N)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID0022220","DTXSID","Oc1cc(Cl)c(Cl)c(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID0022010","DTXSID","CCCCCCCC/C=C\CCCCCCCCO"
"Reactivity","Tox21_MSTI","","DTXSID9021132","DTXSID","Nc1ccc(Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4027319","DTXSID","Cc1c(N)cccc1N"
"Reactivity","Tox21_MSTI","","DTXSID1021823","DTXSID","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID1026619","DTXSID","O=S(=O)(Cl)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID4020587","DTXSID","CCOC(=O)CBr"
"Reactivity","Tox21_MSTI","","DTXSID3026304","DTXSID","Cc1cccc(N)c1C"
"Reactivity","Tox21_MSTI","","DTXSID6027262","DTXSID","c1ccncc1"
"Reactivity","Tox21_MSTI","","DTXSID3024574","DTXSID","NC(=O)Nc1nc2ccccc2[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID0024503","DTXSID","Nc1nc(-c2ccccc2)cs1"
"Reactivity","Tox21_MSTI","","DTXSID1029679","DTXSID","Cl[Sn](Cl)(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID1025776","DTXSID","O=C1NC(=O)c2cc([N+](=O)[O-])ccc21"
"Reactivity","Tox21_MSTI","","DTXSID6025149","DTXSID","CN(C)c1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7028013","DTXSID","CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O"
"Reactivity","Tox21_MSTI","","DTXSID3020708","DTXSID","NNc1ccc(C(=O)O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5029762","DTXSID","CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID2021363","DTXSID","Cc1cccc(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID2024822","DTXSID","C[Si](C)(C)Cl"
"Reactivity","Tox21_MSTI","","DTXSID8026309","DTXSID","Cc1cc(C)cc(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID1022057","DTXSID","ClC=CCCl"
"Reactivity","Tox21_MSTI","","DTXSID9025037","DTXSID","CCN(CC)c1cccc(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID8026931","DTXSID","CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID4024484","DTXSID","COc1cccc2sc(N)nc12"
"Reactivity","Tox21_MSTI","","DTXSID5047877","DTXSID","CC[N+]1(C)CCCC1"
"Reactivity","Tox21_MSTI","","DTXSID9020825","DTXSID","COc1cc2c(cc1N)oc1ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID5021463","DTXSID","CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-]"
"Reactivity","Tox21_MSTI","","DTXSID1025724","DTXSID","CC(=O)c1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID0020153","DTXSID","ClCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7025180","DTXSID","O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4026139","DTXSID","S=C(Nc1ccccc1)Nc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID3025338","DTXSID","O=CNc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8021222","DTXSID","ON=C1C=CC(=NO)C=C1"
"Reactivity","Tox21_MSTI","","DTXSID4024771","DTXSID","O=C(O)c1ccccc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID5026207","DTXSID","Oc1ccc(Cl)c(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID1033163","DTXSID","O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID1025431","DTXSID","Oc1cccc(Nc2ccccc2)c1"
"Reactivity","Tox21_MSTI","","DTXSID9020241","DTXSID","COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID5024978","DTXSID","O=C(O)c1cc(Cl)ccc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID8025703","DTXSID","S=C=Nc1cccc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID9022079","DTXSID","Oc1c(Br)c(Br)c(Br)c(Br)c1Br"
"Reactivity","Tox21_MSTI","","DTXSID9025580","DTXSID","C=CCOC(=O)COCCC(C)C"
"Reactivity","Tox21_MSTI","","DTXSID8025331","DTXSID","O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID9020538","DTXSID","c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7024956","DTXSID","CCC(C)Nc1ccc(NC(C)CC)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6026115","DTXSID","c1ccc2c(c1)CCNC2"
"Reactivity","Tox21_MSTI","","DTXSID0025315","DTXSID","CCN(Cc1ccccc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5020071","DTXSID","Nc1ccc(-c2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8026305","DTXSID","Cc1ccc(N)c(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID6025725","DTXSID","Nc1cccc([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID1027970","DTXSID","CC(C)(O)CCCC1=CCC(C=O)CC1"
"Reactivity","Tox21_MSTI","","DTXSID1021168","DTXSID","CCCCCCCC[S+]([O-])C(C)Cc1ccc2c(c1)OCO2"
"Reactivity","Tox21_MSTI","","DTXSID3022956","DTXSID","CCN(CC)C(=S)[S-]"
"Reactivity","Tox21_MSTI","","DTXSID7022128","DTXSID","C=C(C)C(=O)OCCO"
"Reactivity","Tox21_MSTI","","DTXSID6023028","DTXSID","CC(O)(P(=O)(O)O)P(=O)(O)O"
"Reactivity","Tox21_MSTI","","DTXSID2025139","DTXSID","CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID6025854","DTXSID","ClSC(Cl)(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID2026527","DTXSID","Cc1cc(S(=O)(=O)O)c(N)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID9026631","DTXSID","O=C(Cl)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID0026676","DTXSID","O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1026902","DTXSID","CCCCCCCCCCCCCCCCCC[N+](C)(C)C"
"Reactivity","Tox21_MSTI","","DTXSID2026941","DTXSID","O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID8027034","DTXSID","O=[N+]([O-])C(CO)(CO)CO"
"Reactivity","Tox21_MSTI","","DTXSID6027052","DTXSID","CC(C)(C)c1cccc(C(C)(C)C)c1O"
"Reactivity","Tox21_MSTI","","DTXSID2027175","DTXSID","O=C1CCCc2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID4027494","DTXSID","Cc1cccc(N)c1N"
"Reactivity","Tox21_MSTI","","DTXSID0027515","DTXSID","C1=CCC2CC=CC2C1"
"Reactivity","Tox21_MSTI","","DTXSID3028001","DTXSID","CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1029120","DTXSID","Oc1ccc(-c2ccc(O)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2029662","DTXSID","CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID5029683","DTXSID","O=S(=O)(O)O"
"Reactivity","Tox21_MSTI","","DTXSID6029707","DTXSID","O=S(=O)(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID2020054","DTXSID","CCn1c2ccccc2c2cc(N)ccc21"
"Reactivity","Tox21_MSTI","","DTXSID0020157","DTXSID","NNCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7020398","DTXSID","COc1ccc(N)cc1N"
"Reactivity","Tox21_MSTI","","DTXSID3020598","DTXSID","O=S1(=O)OCCO1"
"Reactivity","Tox21_MSTI","","DTXSID8020709","DTXSID","NNc1ccc(C(=O)O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4020826","DTXSID","COc1cccc(O)c1O"
"Reactivity","Tox21_MSTI","","DTXSID7020922","DTXSID","Nc1ccc2ccccc2c1S(=O)(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID1020984","DTXSID","O=[N+]([O-])c1ccc2ncccc2c1"
"Reactivity","Tox21_MSTI","","DTXSID8021191","DTXSID","Nc1ccc2cc3ccc(N)cc3nc2c1"
"Reactivity","Tox21_MSTI","","DTXSID2021365","DTXSID","Cc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2021448","DTXSID","Cc1ccc(N)c(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID7021493","DTXSID","CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID8021563","DTXSID","Oc1cc(O)c(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID0021620","DTXSID","CC(C)CC#N"
"Reactivity","Tox21_MSTI","","DTXSID4021684","DTXSID","CCCCCCCCCCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0034192","DTXSID","C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O"
"Reactivity","Tox21_MSTI","","DTXSID4022523","DTXSID","CCCCCCCOC(=O)c1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6038875","DTXSID","COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID9047889","DTXSID","CCOP(=O)([O-])OCC.CCn1cc[n+](C)c1"
"Reactivity","Tox21_MSTI","","DTXSID3021770","DTXSID","CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID2025345","DTXSID","CC(=O)C=Cc1ccco1"
"Reactivity","Tox21_MSTI","","DTXSID4025745","DTXSID","O=[N+]([O-])c1ccc(CCl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5047900","DTXSID","CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID5047904","DTXSID","CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID4047917","DTXSID","CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID9047918","DTXSID","CCCCCCCCCCCCn1cc[n+](C)c1"
"Reactivity","Tox21_MSTI","","DTXSID4047919","DTXSID","CCCCCCCCCCCCn1cc[n+](C)c1"
"Reactivity","Tox21_MSTI","","DTXSID8047923","DTXSID","CCCCCCCCCCCCCCCCn1cc[n+](C)c1"
"Reactivity","Tox21_MSTI","","DTXSID5026124","DTXSID","CN(C)c1ccc(N(C)C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6021874","DTXSID","CCCBr"
"Reactivity","Tox21_MSTI","","DTXSID8025751","DTXSID","O=[N+]([O-])CCO"
"Reactivity","Tox21_MSTI","","DTXSID0026208","DTXSID","Oc1cc(Cl)cc(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID5020861","DTXSID","Cc1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID3025330","DTXSID","O=C(Cl)c1ccccc1F"
"Reactivity","Tox21_MSTI","","DTXSID3033519","DTXSID","O=C(Cl)/C=C/C(=O)Cl"
"Reactivity","Tox21_MSTI","","DTXSID9024481","DTXSID","CCOc1ccc2nc(N)sc2c1"
"Reactivity","Tox21_MSTI","","DTXSID1021615","DTXSID","CS(=O)(=O)Cl"
"Reactivity","Tox21_MSTI","","DTXSID5020231","DTXSID","O=C(O)C=Cc1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID5020865","DTXSID","Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID7020053","DTXSID","CCOc1ccc(NC(C)=O)cc1N"
"Reactivity","Tox21_MSTI","","DTXSID0027565","DTXSID","CC(=O)O[Si](C)(OC(C)=O)OC(C)=O"
"Reactivity","Tox21_MSTI","","DTXSID6020933","DTXSID","NNC(=O)c1cccnc1"
"Reactivity","Tox21_MSTI","","DTXSID0026202","DTXSID","O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID7026528","DTXSID","Cc1cc(N)c(S(=O)(=O)O)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID4024488","DTXSID","Cc1ccc(O)c(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID4020745","DTXSID","Cn1c(N)nc2c3cccnc3ccc21"
"Reactivity","Tox21_MSTI","","DTXSID1047944","DTXSID","CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID5026205","DTXSID","O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID3024497","DTXSID","Nc1cccc(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID2020139","DTXSID","c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34"
"Reactivity","Tox21_MSTI","","DTXSID4027658","DTXSID","CCCCCCCCS(=O)(=O)Cl"
"Reactivity","Tox21_MSTI","","DTXSID4020400","DTXSID","Nc1ccc(NC(=O)c2ccc(N)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4025749","DTXSID","O=[N+]([O-])c1ccccc1Nc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID0025076","DTXSID","O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21"
"Reactivity","Tox21_MSTI","","DTXSID5020946","DTXSID","CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1"
"Reactivity","Tox21_MSTI","","DTXSID3027790","DTXSID","O=C1c2ccccc2C(=O)N1CCl"
"Reactivity","Tox21_MSTI","","DTXSID4021139","DTXSID","Nc1cccc(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID1025722","DTXSID","CC(=O)c1cccc([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID7025558","DTXSID","COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID9027239","DTXSID","Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID5047950","DTXSID","CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID7024455","DTXSID","CC(=O)Nc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5020491","DTXSID","CN(C)c1ccc(N=Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0033960","DTXSID","CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O"
"Reactivity","Tox21_MSTI","","DTXSID9029649","DTXSID","NCc1cccc(CN)c1"
"Reactivity","Tox21_MSTI","","DTXSID6033247","DTXSID","O=[N+]([O-])/C=C/c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID6024965","DTXSID","O=C(Cl)C(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID7025429","DTXSID","Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1"
"Reactivity","Tox21_MSTI","","DTXSID3027405","DTXSID","ClC/C=C\CCl"
"Reactivity","Tox21_MSTI","","DTXSID4029690","DTXSID","O=S(=O)([O-])OOS(=O)(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID9020669","DTXSID","CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID4030384","DTXSID","Nc1ccc(Cl)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID0047953","DTXSID","CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID5029710","DTXSID","O=P(Cl)(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID8024529","DTXSID","COc1cccc(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID2025391","DTXSID","C/C=C/C=C/C=O"
"Reactivity","Tox21_MSTI","","DTXSID4025743","DTXSID","O=[N+]([O-])c1cccc(CCl)c1"
"Reactivity","Tox21_MSTI","","DTXSID8020173","DTXSID","ClCOCCl"
"Reactivity","Tox21_MSTI","","DTXSID0024185","DTXSID","COC(=O)Cl"
"Reactivity","Tox21_MSTI","","DTXSID9039238","DTXSID","Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1"
"Reactivity","Tox21_MSTI","","DTXSID8031497","DTXSID","CC(C)OS(C)(=O)=O"
"Reactivity","Tox21_MSTI","","DTXSID9026219","DTXSID","CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO"
"Reactivity","Tox21_MSTI","","DTXSID2029169","DTXSID","CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC"
"Reactivity","Tox21_MSTI","","DTXSID8024866","DTXSID","CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4024064","DTXSID","O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID6020149","DTXSID","NNC(=O)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID3020835","DTXSID","COC(=O)NN"
"Reactivity","Tox21_MSTI","","DTXSID2024454","DTXSID","CC(=O)Nc1cccc(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID0025078","DTXSID","Cc1cc(=O)oc2cc(O)cc(O)c12"
"Reactivity","Tox21_MSTI","","DTXSID2027254","DTXSID","CCC(C)COC(C)=O"
"Reactivity","Tox21_MSTI","","DTXSID5022774","DTXSID","CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1"
"Reactivity","Tox21_MSTI","","DTXSID2025058","DTXSID","CCN(CC)c1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6029127","DTXSID","CCOC(=O)C(C)O"
"Reactivity","Tox21_MSTI","","DTXSID9025114","DTXSID","CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1021619","DTXSID","CC(C)CC=O"
"Reactivity","Tox21_MSTI","","DTXSID5047956","DTXSID","O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O"
"Reactivity","Tox21_MSTI","","DTXSID5026097","DTXSID","O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID8020707","DTXSID","NNc1nc(-c2ccccc2)cs1"
"Reactivity","Tox21_MSTI","","DTXSID0024509","DTXSID","Nc1nc(CC(=O)O)cs1"
"Reactivity","Tox21_MSTI","","DTXSID2027048","DTXSID","O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID1025807","DTXSID","CCCCCCCCOc1ccc(C(=O)O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6025565","DTXSID","CNc1ccc(O)cc1.CNc1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2026101","DTXSID","Oc1c(Cl)c(Cl)cc(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID3021065","DTXSID","Cc1ccccc1N=O"
"Reactivity","Tox21_MSTI","","DTXSID4024644","DTXSID","O=C(O)C(Cl)(Cl)Br"
"Reactivity","Tox21_MSTI","","DTXSID0021331","DTXSID","OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO"
"Reactivity","Tox21_MSTI","","DTXSID8046242","DTXSID","COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID8024498","DTXSID","Nc1ccccc1O"
"Reactivity","Tox21_MSTI","","DTXSID9021633","DTXSID","CCCC(C)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID5026203","DTXSID","O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID7022384","DTXSID","CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID0033469","DTXSID","C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O"
"Reactivity","Tox21_MSTI","","DTXSID4025165","DTXSID","O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12"
"Reactivity","Tox21_MSTI","","DTXSID1024463","DTXSID","Nc1ccccc1S(=O)(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7021524","DTXSID","N#CCCl"
"Reactivity","Tox21_MSTI","","DTXSID8027537","DTXSID","Cc1cccc(Oc2ccccc2)c1"
"Reactivity","Tox21_MSTI","","DTXSID3030189","DTXSID","Nc1ccccc1-c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7027338","DTXSID","CC(Cl)=CCCl"
"Reactivity","Tox21_MSTI","","DTXSID8024781","DTXSID","O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID9047960","DTXSID","Oc1ccc(Sc2ccc(O)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7025768","DTXSID","N#CCc1ccccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID3021140","DTXSID","Nc1ccccc1N"
"Reactivity","Tox21_MSTI","","DTXSID9025455","DTXSID","CC(C)CCON=O"
"Reactivity","Tox21_MSTI","","DTXSID1020275","DTXSID","Nc1ccc(Oc2ccc(Cl)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9022364","DTXSID","C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID8024608","DTXSID","O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID0024923","DTXSID","N#C/C(N)=C(/N)C#N"
"Reactivity","Tox21_MSTI","","DTXSID1025770","DTXSID","Nc1ccc([N+](=O)[O-])c(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID9025538","DTXSID","S=C1NC=NC2N=CNC12"
"Reactivity","Tox21_MSTI","","DTXSID0025862","DTXSID","CCOc1cccc(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID5025863","DTXSID","CCOc1ccccc1N"
"Reactivity","Tox21_MSTI","","DTXSID5025998","DTXSID","CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1"
"Reactivity","Tox21_MSTI","","DTXSID6025307","DTXSID","CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC"
"Reactivity","Tox21_MSTI","","DTXSID0024507","DTXSID","Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1"
"Reactivity","Tox21_MSTI","","DTXSID7020550","DTXSID","NCCc1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID4021341","DTXSID","Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C"
"Reactivity","Tox21_MSTI","","DTXSID3026306","DTXSID","Cc1ccc(C)c(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID6024462","DTXSID","Nc1cccc(S(=O)(=O)O)c1"
"Reactivity","Tox21_MSTI","","DTXSID7034042","DTXSID","CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID1027186","DTXSID","CCOC(=O)Cl"
"Reactivity","Tox21_MSTI","","DTXSID9047966","DTXSID","CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID5024500","DTXSID","Nc1cc(S(=O)(=O)O)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID6021660","DTXSID","ClC1=C(Cl)C1(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID5024473","DTXSID","Nc1cc(Cl)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID2028010","DTXSID","CCOC(=O)[CH-]C(=O)C(=O)OCC"
"Reactivity","Tox21_MSTI","","DTXSID0033332","DTXSID","O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7042514","DTXSID","OCC(O)C(O)C(O)CO"
"Reactivity","Tox21_MSTI","","DTXSID6021379","DTXSID","Nc1c(Cl)cc(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID9034070","DTXSID","O=C(Cl)C(Cl)(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID9027158","DTXSID","O=C(Cl)OCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID4026422","DTXSID","CS(=O)(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0025997","DTXSID","CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1"
"Reactivity","Tox21_MSTI","","DTXSID0025070","DTXSID","CC1=CC(C)(C)Nc2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID0024478","DTXSID","Cc1cc2nc(N)sc2cc1C"
"Reactivity","Tox21_MSTI","","DTXSID5025449","DTXSID","O=[N+]([O-])c1cccc(I)c1"
"Reactivity","Tox21_MSTI","","DTXSID9025740","DTXSID","O=C(Cl)c1cccc([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID6025276","DTXSID","CCCCNCC"
"Reactivity","Tox21_MSTI","","DTXSID4026000","DTXSID","O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID8031077","DTXSID","COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID8029652","DTXSID","C=CC(=O)OC(C)(C)C"
"Reactivity","Tox21_MSTI","","DTXSID9021398","DTXSID","Cc1cc(C)c(N)cc1C"
"Reactivity","Tox21_MSTI","","DTXSID3032759","DTXSID","Oc1ccc(O)c2c(O)cccc12"
"Reactivity","Tox21_MSTI","","DTXSID2020846","DTXSID","CN(N=O)C(=N)N[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID7024370","DTXSID","CC(C)CC(C)(C)C"
"Reactivity","Tox21_MSTI","","DTXSID0021129","DTXSID","S=C=Nc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID3024441","DTXSID","C=CCOC(=O)c1ccccc1N"
"Reactivity","Tox21_MSTI","","DTXSID4025167","DTXSID","O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O"
"Reactivity","Tox21_MSTI","","DTXSID9020083","DTXSID","CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7025342","DTXSID","N#C/C=C/C#N"
"Reactivity","Tox21_MSTI","","DTXSID7022918","DTXSID","O[C@@H]([C@H](O)[C@H](O)CBr)[C@H](O)CBr"
"Reactivity","Tox21_MSTI","","DTXSID7020768","DTXSID","O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12"
"Reactivity","Tox21_MSTI","","DTXSID1026081","DTXSID","CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1"
"Reactivity","Tox21_MSTI","","DTXSID6020517","DTXSID","CNNC"
"Reactivity","Tox21_MSTI","","DTXSID7025689","DTXSID","COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID2021652","DTXSID","CCCCCCCCCCCCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID4022315","DTXSID","C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1"
"Reactivity","Tox21_MSTI","","DTXSID8033562","DTXSID","CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1"
"Reactivity","Tox21_MSTI","","DTXSID6020276","DTXSID","O=C1OC(O)C(C(Cl)Cl)=C1Cl"
"Reactivity","Tox21_MSTI","","DTXSID9021267","DTXSID","Oc1ccc2c(c1)OCO2"
"Reactivity","Tox21_MSTI","","DTXSID5021679","DTXSID","CC(=O)C(Cl)(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID6025278","DTXSID","CCSC(=O)Cl"
"Reactivity","Tox21_MSTI","","DTXSID0027567","DTXSID","CC(C)(CCl)C(=O)Cl"
"Reactivity","Tox21_MSTI","","DTXSID1020483","DTXSID","COc1ccc(N)c(OC)c1"
"Reactivity","Tox21_MSTI","","DTXSID7020920","DTXSID","Nc1cccc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID5023900","DTXSID","CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID7024902","DTXSID","CN1CSC(=S)N(C)C1"
"Reactivity","Tox21_MSTI","","DTXSID5033836","DTXSID","CCCCCCCCCc1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1034187","DTXSID","CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5021419","DTXSID","N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID9020401","DTXSID","Nc1ccc(O)c(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID7030698","DTXSID","OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO"
"Reactivity","Tox21_MSTI","","DTXSID1026792","DTXSID","Cc1cccc(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID6024917","DTXSID","CC(=O)CC(C)(C)O"
"Reactivity","Tox21_MSTI","","DTXSID3021275","DTXSID","CCN(CC)C(=S)[S-]"
"Reactivity","Tox21_MSTI","","DTXSID6025486","DTXSID","CC(C)NCC(O)c1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID7021364","DTXSID","Cc1ccccc1N"
"Reactivity","Tox21_MSTI","","DTXSID0020288","DTXSID","Cc1cc(Cl)ccc1N"
"Reactivity","Tox21_MSTI","","DTXSID8022406","DTXSID","O=C(c1ccccc1)c1ccc(O)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID1020148","DTXSID","ClC(Cl)(Cl)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5024059","DTXSID","Cc1cc(-c2ccc(N)c(C)c2)ccc1N"
"Reactivity","Tox21_MSTI","","DTXSID1024255","DTXSID","COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1"
"Reactivity","Tox21_MSTI","","DTXSID7024160","DTXSID","CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID0020284","DTXSID","Nc1ccc(N)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID8020963","DTXSID","Nc1cc([N+](=O)[O-])ccc1C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID4020294","DTXSID","CC(=O)Nc1ccc(C(=O)CCl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4022107","DTXSID","Cc1ncc[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID6026955","DTXSID","O=c1[nH]c2ccccc2c(=O)o1"
"Reactivity","Tox21_MSTI","","DTXSID3027407","DTXSID","CCOP(=O)(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID1020308","DTXSID","ClCc1ccccn1"
"Reactivity","Tox21_MSTI","","DTXSID2025133","DTXSID","Cc1ccc([N+](=O)[O-])cc1C"
"Reactivity","Tox21_MSTI","","DTXSID9020582","DTXSID","CCOc1ccc2c(c1)C(C)=CC(C)(C)N2"
"Reactivity","Tox21_MSTI","","DTXSID3024287","DTXSID","CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1"
"Reactivity","Tox21_MSTI","","DTXSID8022959","DTXSID","CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID9021346","DTXSID","NNC(N)=S"
"Reactivity","Tox21_MSTI","","DTXSID6020062","DTXSID","Nc1cc([N+](=O)[O-])ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID4021395","DTXSID","CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID1025930","DTXSID","CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O"
"Reactivity","Tox21_MSTI","","DTXSID8020092","DTXSID","COc1ccccc1N"
"Reactivity","Tox21_MSTI","","DTXSID7027461","DTXSID","NNC(=S)NN"
"Reactivity","Tox21_MSTI","","DTXSID2020262","DTXSID","Nc1cc(Cl)cc(C(=O)O)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID0021414","DTXSID","CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID0021832","DTXSID","Cc1ccc(N(C)C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4027496","DTXSID","O=C([O-])COc1ccc(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID0020236","DTXSID","CC(O)C(=O)[O-].CC(O)C(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID5020869","DTXSID","CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7024112","DTXSID","CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID2027620","DTXSID","COc1ccc(NC(C)=O)cc1N"
"Reactivity","Tox21_MSTI","","DTXSID6027503","DTXSID","CC1(C)CC(N)CC(C)(CN)C1"
"Reactivity","Tox21_MSTI","","DTXSID0024397","DTXSID","CC(=O)CC(=O)Nc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7020978","DTXSID","O=[N+]([O-])c1cccc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID4020402","DTXSID","Cc1ccc(N)cc1N"
"Reactivity","Tox21_MSTI","","DTXSID3021643","DTXSID","CCCCCCCC=O"
"Reactivity","Tox21_MSTI","","DTXSID9027233","DTXSID","CC(Br)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID2027094","DTXSID","CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID1025485","DTXSID","CC(C)Nc1ccc(Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9024485","DTXSID","COc1ccc2nc(N)sc2c1"
"Reactivity","Tox21_MSTI","","DTXSID8026307","DTXSID","Cc1cccc(C)c1N"
"Reactivity","Tox21_MSTI","","DTXSID2021577","DTXSID","O=C(CCl)CCl"
"Reactivity","Tox21_MSTI","","DTXSID9029221","DTXSID","O=C(O)c1nc(Cl)ccc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2020349","DTXSID","COc1ccc(N)c(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID7024241","DTXSID","CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID5027302","DTXSID","O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID3029289","DTXSID","CCC12COCN1COC2"
"Reactivity","Tox21_MSTI","","DTXSID6021030","DTXSID","O=NN(c1ccccc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8020123","DTXSID","c1ccc(N=Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5023877","DTXSID","COc1ccccc1N"
"Reactivity","Tox21_MSTI","","DTXSID4024270","DTXSID","CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1"
"Reactivity","Tox21_MSTI","","DTXSID1029889","DTXSID","O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID8024280","DTXSID","CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1"
"Reactivity","Tox21_MSTI","","DTXSID1026879","DTXSID","C1CCCNCC1"
"Reactivity","Tox21_MSTI","","DTXSID3024235","DTXSID","C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4026266","DTXSID","O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO"
"Reactivity","Tox21_MSTI","","DTXSID2027832","DTXSID","CCCCC(CC)COC(=O)Cl"
"Reactivity","Tox21_MSTI","","DTXSID1020352","DTXSID","O=NN([O-])c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID3020093","DTXSID","COc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7024409","DTXSID","CC(=O)c1ccccn1"
"Reactivity","Tox21_MSTI","","DTXSID5026120","DTXSID","Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N"
"Reactivity","Tox21_MSTI","","DTXSID6020147","DTXSID","c1ccc2[nH]nnc2c1"
"Reactivity","Tox21_MSTI","","DTXSID2029616","DTXSID","c1c[nH]cn1"
"Reactivity","Tox21_MSTI","","DTXSID9021053","DTXSID","CN(N=O)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID2021575","DTXSID","CC(Cl)(Cl)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID1021952","DTXSID","O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID9021479","DTXSID","CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2"
"Reactivity","Tox21_MSTI","","DTXSID0023826","DTXSID","CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1"
"Reactivity","Tox21_MSTI","","DTXSID6020068","DTXSID","Nc1ccc2c(c1)C(=O)c1ccccc1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID8026303","DTXSID","Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID4025117","DTXSID","CSSC"
"Reactivity","Tox21_MSTI","","DTXSID4027656","DTXSID","CCCCC(CC)COC(=O)CS"
"Reactivity","Tox21_MSTI","","DTXSID6022391","DTXSID","O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12"
"Reactivity","Tox21_MSTI","","DTXSID5025659","DTXSID","COC(=O)c1ccccc1O"
"Reactivity","Tox21_MSTI","","DTXSID4024359","DTXSID","Oc1cc(Cl)c(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID3026560","DTXSID","O=C(O)c1cc2ccccc2cc1O"
"Reactivity","Tox21_MSTI","","DTXSID8024151","DTXSID","C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2024458","DTXSID","Nc1ccc2cc3ccccc3cc2c1"
"Reactivity","Tox21_MSTI","","DTXSID4024066","DTXSID","O=[N+]([O-])c1ccccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID0026915","DTXSID","CCCCCCCCCCCO"
"Reactivity","Tox21_MSTI","","DTXSID1020439","DTXSID","Oc1ccc(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID7025346","DTXSID","CC(=O)OCc1ccco1"
"Reactivity","Tox21_MSTI","","DTXSID5021758","DTXSID","CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC"
"Reactivity","Tox21_MSTI","","DTXSID3026641","DTXSID","O=C(Cl)c1cccc(C(=O)Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID3024994","DTXSID","O=c1[n-]c(=O)n(Cl)c(=O)n1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2026991","DTXSID","CCOP(OCC)OCC"
"Reactivity","Tox21_MSTI","","DTXSID4021975","DTXSID","c1ccc(Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8024999","DTXSID","O=[N+]([O-])c1ccc(Cl)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID1027342","DTXSID","[S-]c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID1027134","DTXSID","CCCCC(CC)COP(=O)(O)OCC(CC)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID0027014","DTXSID","CCCCCCC(C)O"
"Reactivity","Tox21_MSTI","","DTXSID4020296","DTXSID","Nc1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0020943","DTXSID","COc1ccc([N+](=O)[O-])cc1N"
"Reactivity","Tox21_MSTI","","DTXSID1024209","DTXSID","COP(=O)(OC)OC(Br)C(Cl)(Cl)Br"
"Reactivity","Tox21_MSTI","","DTXSID3027792","DTXSID","CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O"
"Reactivity","Tox21_MSTI","","DTXSID4021848","DTXSID","CCNc1cccc(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID7027041","DTXSID","CC(C)CC(C)(O)C#CC(C)(O)CC(C)C"
"Reactivity","Tox21_MSTI","","DTXSID5027433","DTXSID","CO[Si](CCCNCCN)(OC)OC"
"Reactivity","Tox21_MSTI","","DTXSID7020425","DTXSID","O=C1C(Cl)=C(Cl)C(=O)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID0040127","DTXSID","Nc1cccc(N)n1"
"Reactivity","Tox21_MSTI","","DTXSID2020266","DTXSID","O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl"
"Reactivity","Tox21_MSTI","","DTXSID5029265","DTXSID","COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID1026665","DTXSID","N#Cc1cccnc1"
"Reactivity","Tox21_MSTI","","DTXSID5027489","DTXSID","CO[Si](CCCOCC1CO1)(OC)OC"
"Reactivity","Tox21_MSTI","","DTXSID8027292","DTXSID","CCCC[Sn](Cl)(Cl)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID1024338","DTXSID","COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC"
"Reactivity","Tox21_MSTI","","DTXSID4025406","DTXSID","C=C(C)C(=O)OCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID7020057","DTXSID","Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID9021134","DTXSID","NC(=S)Nc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID9023881","DTXSID","Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1"
"Reactivity","Tox21_MSTI","","DTXSID5027223","DTXSID","CCCCOC(=O)CC"
"Reactivity","Tox21_MSTI","","DTXSID0020282","DTXSID","Nc1ccc(Cl)c(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID0027270","DTXSID","CCCCCCCCCCCCCCCO"
"Reactivity","Tox21_MSTI","","DTXSID3021932","DTXSID","OCCNCCO"
"Reactivity","Tox21_MSTI","","DTXSID3025253","DTXSID","CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID1021031","DTXSID","O=Nc1ccc(Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4020242","DTXSID","O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID8026141","DTXSID","O=C(O)CS"
"Reactivity","Tox21_MSTI","","DTXSID6022422","DTXSID","Nc1ccc(Cc2ccc(N)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7025506","DTXSID","CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7027544","DTXSID","CC=CC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6029331","DTXSID","CCCCCC1=CCCC1=O"
"Reactivity","Tox21_MSTI","","DTXSID3029237","DTXSID","C=C(C)C(=O)OCCC[Si](OC)(OC)OC"
"Reactivity","Tox21_MSTI","","DTXSID6025355","DTXSID","O=CCCCC=O"
"Reactivity","Tox21_MSTI","","DTXSID9024930","DTXSID","Cc1ccc(N)c(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID0025991","DTXSID","O=Nc1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8020838","DTXSID","Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1"
"Reactivity","Tox21_MSTI","","DTXSID5026209","DTXSID","Oc1c(Cl)ccc(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2020971","DTXSID","O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2"
"Reactivity","Tox21_MSTI","","DTXSID1025271","DTXSID","CCNc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7021601","DTXSID","O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID7027542","DTXSID","O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID7026867","DTXSID","O=C(O)CCCCCCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID5027770","DTXSID","C=CC(=O)NC(C)(C)CS(=O)(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID2020767","DTXSID","CC=Cc1ccc2c(c1)OCO2"
"Reactivity","Tox21_MSTI","","DTXSID0020529","DTXSID","Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID9025035","DTXSID","CCN(CC)c1ccc2c(C)cc(=O)oc2c1"
"Reactivity","Tox21_MSTI","","DTXSID3022370","DTXSID","CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C"
"Reactivity","Tox21_MSTI","","DTXSID3027530","DTXSID","C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C"
"Reactivity","Tox21_MSTI","","DTXSID3026514","DTXSID","O=C1NC(=O)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID9020451","DTXSID","S=C(NC1CCCCC1)NC1CCCCC1"
"Reactivity","Tox21_MSTI","","DTXSID2020507","DTXSID","CN(C)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5024211","DTXSID","CCN(CC)C(=O)C(C)Oc1cccc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID8020202","DTXSID","CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1"
"Reactivity","Tox21_MSTI","","DTXSID9025536","DTXSID","S=c1[nH]c2ccccc2[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID9020792","DTXSID","O=c1ccc(=O)[nH][nH]1"
"Reactivity","Tox21_MSTI","","DTXSID0020022","DTXSID","O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID3029364","DTXSID","COc1ccc(Nc2ccccc2)c(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID9026926","DTXSID","CCCCCCCCCCCCCCO"
"Reactivity","Tox21_MSTI","","DTXSID9047174","DTXSID","CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC"
"Reactivity","Tox21_MSTI","","DTXSID0024553","DTXSID","NC(=O)N=NC(N)=O"
"Reactivity","Tox21_MSTI","","DTXSID5021097","DTXSID","CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID6021666","DTXSID","CCCCCCCCCCCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7024586","DTXSID","c1ccc2scnc2c1"
"Reactivity","Tox21_MSTI","","DTXSID5020528","DTXSID","Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID7022411","DTXSID","CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O"
"Reactivity","Tox21_MSTI","","DTXSID0020286","DTXSID","Cc1ccc(N)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID3021986","DTXSID","CCCCOP(=O)(OCCCC)OCCCC"
"Reactivity","Tox21_MSTI","","DTXSID9021348","DTXSID","NC(N)=S"
"Reactivity","Tox21_MSTI","","DTXSID3020207","DTXSID","CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"
"Reactivity","Tox21_MSTI","","DTXSID8027585","DTXSID","c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1"
"Reactivity","Tox21_MSTI","","DTXSID0027301","DTXSID","NC1CCCCC1N"
"Reactivity","Tox21_MSTI","","DTXSID5027061","DTXSID","Oc1ccc2ccccc2c1"
"Reactivity","Tox21_MSTI","","DTXSID7025003","DTXSID","Oc1cc(Cl)ccc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID4021131","DTXSID","c1ccc(Nc2ccc3ccccc3c2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3030428","DTXSID","O=Cc1ccc(CO)o1"
"Reactivity","Tox21_MSTI","","DTXSID6024911","DTXSID","CCCCC/C=C/C=C/C=O"
"Reactivity","Tox21_MSTI","","DTXSID5026548","DTXSID","CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1"
"Reactivity","Tox21_MSTI","","DTXSID7024245","DTXSID","CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID6021456","DTXSID","O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1020433","DTXSID","Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID1020350","DTXSID","COc1ccc(C)cc1N"
"Reactivity","Tox21_MSTI","","DTXSID7020427","DTXSID","Nc1cc(Cl)c(N)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID0021464","DTXSID","CN(C)C(=S)[S-].CN(C)C(=S)[S-]"
"Reactivity","Tox21_MSTI","","DTXSID0029761","DTXSID","O=c1[n-]c(=O)n(Cl)c(=O)n1Cl"
"Reactivity","Tox21_MSTI","","DTXSID9021716","DTXSID","Oc1c(Cl)cc(Cl)c(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID3026645","DTXSID","Cc1ccc(C(C)C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1024174","DTXSID","CCCCSP(=O)(SCCCC)SCCCC"
"Reactivity","Tox21_MSTI","","DTXSID6037728","DTXSID","O=C(c1ccccc1)c1ccc(O)c(O)c1O"
"Reactivity","Tox21_MSTI","","DTXSID2020212","DTXSID","Cc1ccc(O)c(C(C)(C)C)c1"
"Reactivity","Tox21_MSTI","","DTXSID3021487","DTXSID","O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1"
"Reactivity","Tox21_MSTI","","DTXSID4020959","DTXSID","Cc1ccc([N+](=O)[O-])cc1N"
"Reactivity","Tox21_MSTI","","DTXSID0025864","DTXSID","CCOc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2021105","DTXSID","O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID1024465","DTXSID","Nc1nc2ccccc2[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID5021415","DTXSID","CC(O)CN(CC(C)O)CC(C)O"
"Reactivity","Tox21_MSTI","","DTXSID6020278","DTXSID","O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID2027414","DTXSID","CC1(C)Cc2cccc(O)c2O1"
"Reactivity","Tox21_MSTI","","DTXSID9027738","DTXSID","[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn]"
"Reactivity","Tox21_MSTI","","DTXSID9024568","DTXSID","O=S(=O)(O)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID1025809","DTXSID","CCCCCCCC/C=C\CCCCCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6027050","DTXSID","CN(C)C(=S)[S-]"
"Reactivity","Tox21_MSTI","","DTXSID3021853","DTXSID","OCCN1CCNCC1"
"Reactivity","Tox21_MSTI","","DTXSID8021147","DTXSID","NNc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID9022817","DTXSID","Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID0021385","DTXSID","O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID1025857","DTXSID","c1cnc2c(c1)ccc1cccnc12"
"Reactivity","Tox21_MSTI","","DTXSID7021100","DTXSID","CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID3024152","DTXSID","CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O"
"Reactivity","Tox21_MSTI","","DTXSID9034997","DTXSID","CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID6027218","DTXSID","CCc1cccc(CC)c1N"
"Reactivity","Tox21_MSTI","","DTXSID5027512","DTXSID","CN(C)CCOCCN(C)C"
"Reactivity","Tox21_MSTI","","DTXSID6025272","DTXSID","CCOC(=O)c1ccccc1N"
"Reactivity","Tox21_MSTI","","DTXSID6020145","DTXSID","O=C1C=CC(=O)C=C1"
"Reactivity","Tox21_MSTI","","DTXSID2025842","DTXSID","C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C"
"Reactivity","Tox21_MSTI","","DTXSID7024291","DTXSID","CCOP(=S)(OCC)Oc1cnc2ccccc2n1"
"Reactivity","Tox21_MSTI","","DTXSID5024055","DTXSID","COS(=O)(=O)OC"
"Reactivity","Tox21_MSTI","","DTXSID0021094","DTXSID","Nc1ccc(Oc2ccc(N)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5021386","DTXSID","Oc1c(Cl)cc(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID3027085","DTXSID","CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC"
"Reactivity","Tox21_MSTI","","DTXSID0030162","DTXSID","CC(=O)c1nccs1"
"Reactivity","Tox21_MSTI","","DTXSID2025632","DTXSID","Cc1ccc(N)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID0020573","DTXSID","C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O"
"Reactivity","Tox21_MSTI","","DTXSID7026156","DTXSID","Cc1ccc(N=C=O)cc1N=C=O"
"Reactivity","Tox21_MSTI","","DTXSID5023902","DTXSID","c1ccc2cc3c(ccc4ccccc43)cc2c1"
"Reactivity","Tox21_MSTI","","DTXSID3020918","DTXSID","c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1"
"Reactivity","Tox21_MSTI","","DTXSID2025892","DTXSID","c1ccc(Nc2cccc3ccccc23)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9020293","DTXSID","O=C(CCl)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID2020921","DTXSID","Nc1ccc2ccccc2c1"
"Reactivity","Tox21_MSTI","","DTXSID7020845","DTXSID","COS(C)(=O)=O"
"Reactivity","Tox21_MSTI","","DTXSID1022394","DTXSID","COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0027721","DTXSID","CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2025347","DTXSID","OCc1ccco1"
"Reactivity","Tox21_MSTI","","DTXSID4021137","DTXSID","Nc1cccc(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID7021815","DTXSID","Nc1ccc(Cl)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID6021793","DTXSID","Oc1cccc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID0025816","DTXSID","O=C(O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7025138","DTXSID","CN(C)c1ccc(N=O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7020421","DTXSID","Cl[C@H]1OCCO[C@@H]1Cl"
"Reactivity","Tox21_MSTI","","DTXSID7021106","DTXSID","Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID8021224","DTXSID","Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)c(C)c4)cc3C)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6021872","DTXSID","Cc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7025895","DTXSID","Nc1ccc(Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5021590","DTXSID","CCCCCCCCCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID1020485","DTXSID","COc1cc(-c2ccc(N)c(OC)c2)ccc1N"
"Reactivity","Tox21_MSTI","","DTXSID6021082","DTXSID","O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=Nc3ccccc3)c(O)ccc2c1"
"Reactivity","Tox21_MSTI","","DTXSID4021426","DTXSID","NC(N)=O"
"Reactivity","Tox21_MSTI","","DTXSID8027240","DTXSID","Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID0027773","DTXSID","C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C"
"Reactivity","Tox21_MSTI","","DTXSID2025505","DTXSID","CCCCC/C=C\C/C=C\CCCCCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0021597","DTXSID","CCCCCCC=O"
"Reactivity","Tox21_MSTI","","DTXSID7021102","DTXSID","CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID7021603","DTXSID","CCCCCC/C=C/CCCCCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7026314","DTXSID","[O-]n1ccccc1=S.[O-]n1ccccc1=S"
"Reactivity","Tox21_MSTI","","DTXSID4026975","DTXSID","Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID5027803","DTXSID","CCN(CCN)c1cccc(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID6020511","DTXSID","Cc1cc(-c2ccc(N)c(C)c2)ccc1N"
"Reactivity","Tox21_MSTI","","DTXSID9027653","DTXSID","C=C(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C"
"Reactivity","Tox21_MSTI","","DTXSID2021947","DTXSID","CCCCCCCCCCCCCO"
"Reactivity","Tox21_MSTI","","DTXSID4024931","DTXSID","CCCCCNCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID4027072","DTXSID","[O-]c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID3029572","DTXSID","CC1COc2ccccc2N1C(=O)C(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID6020432","DTXSID","Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID0023878","DTXSID","c1ccc2cc3ccccc3cc2c1"
"Reactivity","Tox21_MSTI","","DTXSID8024157","DTXSID","CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID0020606","DTXSID","CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID7026520","DTXSID","Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1"
"Reactivity","Tox21_MSTI","","DTXSID1021956","DTXSID","CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID0024761","DTXSID","Nc1cccc(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID1021164","DTXSID","C1CNCCN1"
"Reactivity","Tox21_MSTI","","DTXSID9024934","DTXSID","c1ccc(N=NNc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7026526","DTXSID","Cc1ccc(N)c(S(=O)(=O)O)c1"
"Reactivity","Tox21_MSTI","","DTXSID6020193","DTXSID","O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO"
"Reactivity","Tox21_MSTI","","DTXSID5020811","DTXSID","[Hg+2]"
"Reactivity","Tox21_MSTI","","DTXSID1020069","DTXSID","Cc1cc(N=Nc2ccccc2C)ccc1N"
"Reactivity","Tox21_MSTI","","DTXSID3021192","DTXSID","CC(CN1c2ccccc2Sc2ccccc21)N(C)C"
"Reactivity","Tox21_MSTI","","DTXSID1044514","DTXSID","CCCCCCOC(=O)c1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3023899","DTXSID","CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID3026564","DTXSID","CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID4027288","DTXSID","CC=C(C)C=CC=C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID2020688","DTXSID","ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl"
"Reactivity","Tox21_MSTI","","DTXSID5020738","DTXSID","O=C(O)Cc1c[nH]c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID5021201","DTXSID","CCCOC(=O)c1cc(O)c(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID9024699","DTXSID","CC(C)(C)OOC(=O)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5041306","DTXSID","O=C(c1ccc(O)cc1O)c1ccc(O)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID4024729","DTXSID","COC(=O)Nc1nc2ccccc2[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID8027323","DTXSID","O=[N+]([O-])c1ccc(Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1020855","DTXSID","COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID3020091","DTXSID","Nc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID4021218","DTXSID","O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"
"Reactivity","Tox21_MSTI","","DTXSID6020220","DTXSID","CC(C)(C)c1cc(O)ccc1O"
"Reactivity","Tox21_MSTI","","DTXSID8044836","DTXSID","O=C(c1ccc(O)cc1)c1ccc(O)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID9020958","DTXSID","Nc1ccc([N+](=O)[O-])cc1N"
"Reactivity","Tox21_MSTI","","DTXSID7023938","DTXSID","CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC"
"Reactivity","Tox21_MSTI","","DTXSID3020257","DTXSID","Oc1ccccc1O"
"Reactivity","Tox21_MSTI","","DTXSID7020710","DTXSID","c1ccc(NNc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7020841","DTXSID","COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC"
"Reactivity","Tox21_MSTI","","DTXSID9020114","DTXSID","CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2020268","DTXSID","O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID2020426","DTXSID","Nc1c(Cl)cc([N+](=O)[O-])cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID5027356","DTXSID","C=C[Si](OCCOC)(OCCOC)OCCOC"
"Reactivity","Tox21_MSTI","","DTXSID5020233","DTXSID","C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID0025812","DTXSID","CCCCCc1cc(O)cc(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID5021334","DTXSID","O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID8020545","DTXSID","NC(=S)NNC(N)=S"
"Reactivity","Tox21_MSTI","","DTXSID8021062","DTXSID","O=NN1CCCC1"
"Reactivity","Tox21_MSTI","","DTXSID2020137","DTXSID","Nc1ccc(-c2ccc(N)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6020309","DTXSID","ClCc1cccnc1"
"Reactivity","Tox21_MSTI","","DTXSID5020867","DTXSID","Cc1cc(Cc2ccc(N)c(C)c2)ccc1N"
"Reactivity","Tox21_MSTI","","DTXSID6025983","DTXSID","Oc1cccc(O)c1O"
"Reactivity","Tox21_MSTI","","DTXSID2021311","DTXSID","CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1"
"Reactivity","Tox21_MSTI","","DTXSID3047974","DTXSID","O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID6020066","DTXSID","Nc1ncc([N+](=O)[O-])s1"
"Reactivity","Tox21_MSTI","","DTXSID4020743","DTXSID","IC(I)I"
"Reactivity","Tox21_MSTI","","DTXSID4025668","DTXSID","COC(=O)c1ccc(C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1030319","DTXSID","CCn1c2ccccc2c2cc(N)ccc21"
"Reactivity","Tox21_MSTI","","DTXSID1024045","DTXSID","CCOS(=O)(=O)OCC"
"Reactivity","Tox21_MSTI","","DTXSID6020143","DTXSID","O=C(O)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID4027498","DTXSID","CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1"
"Reactivity","Tox21_MSTI","","DTXSID2020894","DTXSID","CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6025068","DTXSID","CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID6021828","DTXSID","CC(=O)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID6024046","DTXSID","CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID9022522","DTXSID","CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C"
"Reactivity","Tox21_MSTI","","DTXSID7024532","DTXSID","COc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7020970","DTXSID","O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0021254","DTXSID","C=CCc1ccc2c(c1)OCO2"
"Reactivity","Tox21_MSTI","","DTXSID3023556","DTXSID","CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1"
"Reactivity","Tox21_MSTI","","DTXSID3025091","DTXSID","COc1cc(-c2ccc(N)c(OC)c2)ccc1N"
"Reactivity","Tox21_MSTI","","DTXSID6026799","DTXSID","Clc1nc(Cl)nc(Cl)n1"
"Reactivity","Tox21_MSTI","","DTXSID1025279","DTXSID","C=C(C#N)C(=O)OCC"
"Reactivity","Tox21_MSTI","","DTXSID0029210","DTXSID","CCCC[Sn](Cl)(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID7021867","DTXSID","Nc1ccc(Br)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8020121","DTXSID","[N-]=[N+]=[N-]"
"Reactivity","Tox21_MSTI","","DTXSID8026228","DTXSID","CCOP(=O)(OCC)OCC"
"Reactivity","Tox21_MSTI","","DTXSID7025926","DTXSID","CC(=O)C=Cc1ccc2c(c1)OCO2"
"Reactivity","Tox21_MSTI","","DTXSID0024501","DTXSID","Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID4030047","DTXSID","Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br"
"Reactivity","Tox21_MSTI","","DTXSID7025217","DTXSID","CCCCCCCCCC=CCC1CC(=O)OC1=O"
"Reactivity","Tox21_MSTI","","DTXSID7020847","DTXSID","Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID6020484","DTXSID","COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O"
"Reactivity","Tox21_MSTI","","DTXSID9022601","DTXSID","C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0024559","DTXSID","Nc1ccc(N=Nc2ccccc2)c(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID2024616","DTXSID","[V+4].c1cc[cH-]c1.c1cc[cH-]c1"
"Reactivity","Tox21_MSTI","","DTXSID4020327","DTXSID","[Cr+3]"
"Reactivity","Tox21_MSTI","","DTXSID6024832","DTXSID","Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID0024840","DTXSID","[Co+2].c1cc[cH-]c1.c1cc[cH-]c1"
"Reactivity","Tox21_MSTI","","DTXSID9020409","DTXSID","c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12"
"Reactivity","Tox21_MSTI","","DTXSID0025600","DTXSID","CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1"
"Reactivity","Tox21_MSTI","","DTXSID8025709","DTXSID","[Ni+2].c1cc[cH-]c1.c1cc[cH-]c1"
"Reactivity","Tox21_MSTI","","DTXSID8026563","DTXSID","CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO"
"Reactivity","Tox21_MSTI","","DTXSID9033896","DTXSID","ClP(Cl)(Cl)(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID9023835","DTXSID","CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1"
"Reactivity","Tox21_MSTI","","DTXSID0026040","DTXSID","CCCN(CCC)C(=O)CN"
"Reactivity","Tox21_MSTI","","DTXSID3021354","DTXSID","[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1"
"Reactivity","Tox21_MSTI","","DTXSID6026535","DTXSID","O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6026901","DTXSID","CCCCCCCCCCCCCCCC[N+](C)(C)C"
"Reactivity","Tox21_MSTI","","DTXSID8026981","DTXSID","CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2027462","DTXSID","CCCCCCCCCCCCOS(=O)(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID0027486","DTXSID","COP(=S)(Cl)OC"
"Reactivity","Tox21_MSTI","","DTXSID3027586","DTXSID","C=C(C)C(=O)OCC[N+](C)(C)C"
"Reactivity","Tox21_MSTI","","DTXSID4027600","DTXSID","Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12"
"Reactivity","Tox21_MSTI","","DTXSID8029608","DTXSID","C=COCC(C)C"
"Reactivity","Tox21_MSTI","","DTXSID8029739","DTXSID","F[B-](F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID4039235","DTXSID","Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID7020138","DTXSID","Nc1ccc(-c2ccc(N)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2020399","DTXSID","Nc1ccc(/N=N/c2ccc(N)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5020603","DTXSID","S=C([S-])NCCNC(=S)[S-]"
"Reactivity","Tox21_MSTI","","DTXSID0020862","DTXSID","Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3"
"Reactivity","Tox21_MSTI","","DTXSID2020927","DTXSID","CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2]"
"Reactivity","Tox21_MSTI","","DTXSID7020928","DTXSID","[Ni+2]"
"Reactivity","Tox21_MSTI","","DTXSID7021312","DTXSID","Nc1ccc(-c2ccc(N)c(N)c2)cc1N"
"Reactivity","Tox21_MSTI","","DTXSID8021351","DTXSID","[Sn+2]"
"Reactivity","Tox21_MSTI","","DTXSID0021462","DTXSID","CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-]"
"Reactivity","Tox21_MSTI","","DTXSID3023550","DTXSID","O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"
"Reactivity","Tox21_MSTI","","DTXSID4025581","DTXSID","CC[C@H](C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5023295","DTXSID","C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID8024448","DTXSID","C=CCSSCCC"
"Reactivity","Tox21_MSTI","","DTXSID6049351","DTXSID","CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.N#C[N-]C#N"
"Reactivity","Tox21_MSTI","","DTXSID1049304","DTXSID","CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID4049244","DTXSID","CCCC[P+](CC)(CCCC)CCCC.CCOP(=O)([O-])OCC"
"Reactivity","Tox21_MSTI","","DTXSID1049352","DTXSID","CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C"
"Reactivity","Tox21_MSTI","","DTXSID8049254","DTXSID","CCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID8049250","DTXSID","CCCCCCCCCCCCCCCCCCn1cc[n+](C)c1"
"Reactivity","Tox21_MSTI","","DTXSID3049332","DTXSID","CCCCCCCCN1C=CN(C)C1"
"Reactivity","Tox21_MSTI","","DTXSID1049229","DTXSID","CCCCCCCCCCCCCCn1cc[n+](C)c1"
"Reactivity","Tox21_MSTI","","DTXSID4049248","DTXSID","CCCCCCCCCCCCCCn1cc[n+](C)c1"
"Reactivity","Tox21_MSTI","","DTXSID3049338","DTXSID","CCCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID8049204","DTXSID","CCCC[n+]1ccccc1C"
"Reactivity","Tox21_MSTI","","DTXSID2049345","DTXSID","CCCC[n+]1ccc(C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3049205","DTXSID","CCCC[n+]1ccc(C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0049238","DTXSID","CC[n+]1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID9049291","DTXSID","CC[n+]1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID2049391","DTXSID","CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID7049392","DTXSID","O=[N+]([O-])c1ccc(CBr)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2049395","DTXSID","BrCCCCCBr"
"Reactivity","Tox21_MSTI","","DTXSID0048189","DTXSID","CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID3025889","DTXSID","ONc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7021996","DTXSID","CCC(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID8027169","DTXSID","O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"
"Reactivity","Tox21_MSTI","","DTXSID7027594","DTXSID","Cc1ccc(N=Nc2c(O)c(C(=O)[O-])cc3ccccc23)c(S(=O)(=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID3029310","DTXSID","CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2020345","DTXSID","CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2]"
"Reactivity","Tox21_MSTI","","DTXSID4020535","DTXSID","S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1"
"Reactivity","Tox21_MSTI","","DTXSID9021059","DTXSID","O=NN1CCNCC1"
"Reactivity","Tox21_MSTI","","DTXSID7021231","DTXSID","Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C"
"Reactivity","Tox21_MSTI","","DTXSID2021232","DTXSID","O=S(=O)([O-])c1ccc2c(/N=N\c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1"
"Reactivity","Tox21_MSTI","","DTXSID6021246","DTXSID","Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N"
"Reactivity","Tox21_MSTI","","DTXSID8021270","DTXSID","[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]"
"Reactivity","Tox21_MSTI","","DTXSID0021418","DTXSID","NC(Cc1c[nH]c2ccccc12)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID5049362","DTXSID","CCCCN1C=CN(C)C1"
"Reactivity","Tox21_MSTI","","DTXSID9049401","DTXSID","CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2"
"Reactivity","Tox21_MSTI","","DTXSID2049216","DTXSID","[Pt+2]"
"Reactivity","Tox21_MSTI","","DTXSID6049220","DTXSID","S=c1nccc[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID0040208","DTXSID","CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C"
"Reactivity","Tox21_MSTI","","DTXSID1049225","DTXSID","CCOC=C1N=C(c2ccccc2)OC1=O"
"Reactivity","Tox21_MSTI","","DTXSID6049226","DTXSID","CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID4049406","DTXSID","COC(=O)c1ccc(CBr)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9049409","DTXSID","O=c1c(O)c(O)c1=O"
"Reactivity","Tox21_MSTI","","DTXSID2049268","DTXSID","O=C(CC(=O)C(F)(F)F)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID6049278","DTXSID","O=[N+]([O-])c1ccc(F)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID9022027","DTXSID","Nc1ccc(F)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0048185","DTXSID","CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3"
"Reactivity","Tox21_MSTI","","DTXSID3049413","DTXSID","O=C(C(=O)c1ccco1)c1ccco1"
"Reactivity","Tox21_MSTI","","DTXSID3049415","DTXSID","CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0049315","DTXSID","Nc1ccccc1Nc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID9037038","DTXSID","N#CSc1ccc(N)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID6022393","DTXSID","O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID8049337","DTXSID","CCOC(=O)CS"
"Reactivity","Tox21_MSTI","","DTXSID3042215","DTXSID","CCCCCCCCC(=O)Cl"
"Reactivity","Tox21_MSTI","","DTXSID4049371","DTXSID","O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID3038694","DTXSID","O=C1Nc2ccccc2C1=O"
"Reactivity","Tox21_MSTI","","DTXSID1049433","DTXSID","O=C1CCN(c2ccccc2)N1"
"Reactivity","Tox21_MSTI","","DTXSID3021803","DTXSID","CC(=O)CC(=O)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID3025590","DTXSID","CC1CCCC1"
"Reactivity","Tox21_MSTI","","DTXSID9024855","DTXSID","COc1cc(N)ccc1C"
"Reactivity","Tox21_MSTI","","DTXSID9025166","DTXSID","O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12"
"Reactivity","Tox21_MSTI","","DTXSID5024479","DTXSID","Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"
"Reactivity","Tox21_MSTI","","DTXSID7024615","DTXSID","[Cr+2].c1cc[cH-]c1.c1cc[cH-]c1"
"Reactivity","Tox21_MSTI","","DTXSID0024474","DTXSID","Nc1cc(Cl)cc(S(=O)(=O)O)c1O"
"Reactivity","Tox21_MSTI","","DTXSID7026231","DTXSID","Oc1cccc2cc3cccc(O)c3c(O)c12"
"Reactivity","Tox21_MSTI","","DTXSID3025093","DTXSID","COc1ccc(Nc2ccc(OC)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9049295","DTXSID","O=C/C=C/c1ccco1"
"Reactivity","Tox21_MSTI","","DTXSID3024522","DTXSID","CCCCCON=O"
"Reactivity","Tox21_MSTI","","DTXSID9025665","DTXSID","Cc1c[nH]c(=S)[nH]c1=O"
"Reactivity","Tox21_MSTI","","DTXSID6025696","DTXSID","Nc1ccc(N)c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID4049327","DTXSID","O=C1c2ccccc2C(=O)c2cc(O)ccc21"
"Reactivity","Tox21_MSTI","","DTXSID1026293","DTXSID","Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4049373","DTXSID","CC(C)(C)OC(=O)c1cccc(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID2049260","DTXSID","Nc1ccc2c3c(cccc13)-c1ccccc1-2"
"Reactivity","Tox21_MSTI","","DTXSID7049261","DTXSID","Cc1cccc(O)c1N"
"Reactivity","Tox21_MSTI","","DTXSID6049272","DTXSID","COS(=O)(=O)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID5049287","DTXSID","Clc1cc(Cl)nc(Cl)n1"
"Reactivity","Tox21_MSTI","","DTXSID6049303","DTXSID","CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6049307","DTXSID","O=C1c2ccccc2-c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID6049309","DTXSID","CN(C)c1ccc(CCO)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8049416","DTXSID","O=c1cccccc1O"
"Reactivity","Tox21_MSTI","","DTXSID5049316","DTXSID","O=[N+]([O-])c1ccc2[nH]ncc2c1"
"Reactivity","Tox21_MSTI","","DTXSID8049418","DTXSID","CCCCON=O"
"Reactivity","Tox21_MSTI","","DTXSID0022060","DTXSID","O=Cc1ccccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID5022061","DTXSID","O=Cc1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID4022816","DTXSID","Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID8049331","DTXSID","O=C1Nc2ccc([N+](=O)[O-])cc2C1=O"
"Reactivity","Tox21_MSTI","","DTXSID7049340","DTXSID","Cc1cccc2c1cc1ccc3cccc4ccc2c1c34"
"Reactivity","Tox21_MSTI","","DTXSID2049424","DTXSID","C1CCC2=NCCCN2CC1"
"Reactivity","Tox21_MSTI","","DTXSID7049425","DTXSID","N#CC(C#N)=C(C#N)C#N"
"Reactivity","Tox21_MSTI","","DTXSID2049426","DTXSID","O=C(CBr)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID2049428","DTXSID","O=c1[nH][nH]c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID7049429","DTXSID","O=C1C(=O)c2cccc3cccc1c23"
"Reactivity","Tox21_MSTI","","DTXSID6049430","DTXSID","CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O"
"Reactivity","Tox21_MSTI","","DTXSID1049431","DTXSID","O=C1c2ccccc2Cc2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID8049383","DTXSID","O=Cc1cccc([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID7043829","DTXSID","COc1ccc(N)c(OC)c1"
"Reactivity","Tox21_MSTI","","DTXSID6049224","DTXSID","Brc1c2ccccc2cc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID1049306","DTXSID","Clc1nnc(Cl)c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID0049230","DTXSID","Clc1ccc2cc3ccccc3cc2c1"
"Reactivity","Tox21_MSTI","","DTXSID8049202","DTXSID","O=Cc1c2ccccc2c(Cl)c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID7049213","DTXSID","O=C1c2ccccc2C(=O)c2cc(Cl)ccc21"
"Reactivity","Tox21_MSTI","","DTXSID3022160","DTXSID","Oc1ccc(N=Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4049402","DTXSID","[Zr+4]"
"Reactivity","Tox21_MSTI","","DTXSID7025425","DTXSID","[NH3+]O"
"Reactivity","Tox21_MSTI","","DTXSID1049223","DTXSID","Nc1ccc2c(c1)Cc1ccccc1-2"
"Reactivity","Tox21_MSTI","","DTXSID7049211","DTXSID","O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7049344","DTXSID","O=C(Cl)c1ccc(F)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID6032192","DTXSID","Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C"
"Reactivity","Tox21_MSTI","","DTXSID5020283","DTXSID","Nc1ccc(Cl)cc1N"
"Reactivity","Tox21_MSTI","","DTXSID5020730","DTXSID","Oc1cccc2cccnc12"
"Reactivity","Tox21_MSTI","","DTXSID5024687","DTXSID","CC(C)(C)c1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID5025231","DTXSID","Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID7026029","DTXSID","CC1=CC(=O)/C(=C(/C)[O-])C(=O)O1"
"Reactivity","Tox21_MSTI","","DTXSID9021689","DTXSID","CCCCCCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID7040788","DTXSID","COc1ccc(O)c(C(C)(C)C)c1"
"Reactivity","Tox21_MSTI","","DTXSID5032361","DTXSID","N#CC(Br)(Br)C(N)=O"
"Reactivity","Tox21_MSTI","","DTXSID3042390","DTXSID","[O-]n1ccccc1=S"
"Reactivity","Tox21_MSTI","","DTXSID7023645","DTXSID","CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID8023632","DTXSID","O=C(O)[C@H](O)[C@@H](O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID3035341","DTXSID","CC1(C)C(=O)N(Br)C(=O)N1Br"
"Reactivity","Tox21_MSTI","","DTXSID0047246","DTXSID","CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O"
"Reactivity","Tox21_MSTI","","DTXSID0047248","DTXSID","Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2"
"Reactivity","Tox21_MSTI","","DTXSID9047251","DTXSID","COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID9047257","DTXSID","c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5047320","DTXSID","CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3"
"Reactivity","Tox21_MSTI","","DTXSID6047311","DTXSID","CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F"
"Reactivity","Tox21_MSTI","","DTXSID1047310","DTXSID","Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6047315","DTXSID","CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)ccc1OCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0047327","DTXSID","CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID4047339","DTXSID","CN(C)C(=O)NC1(c2ccccc2)CCN(CC[C@@]2(c3ccc(F)c(F)c3)CN(C(=O)c3ccccc3)CCO2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID8047341","DTXSID","CN(C)C(=O)NC1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID3047342","DTXSID","COc1cccc(-c2ccc(/C=C\CN3CCCCCC3)cc2Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID3047346","DTXSID","N#C[C@@H]1CC(F)(F)CN1C(=O)CNC1CC2CCC(C1)N2c1ncccn1"
"Reactivity","Tox21_MSTI","","DTXSID8047347","DTXSID","CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12"
"Reactivity","Tox21_MSTI","","DTXSID3047348","DTXSID","O=C(N[C@@H](c1ccccc1)[C@@H]1CCCCN1)c1cccc(C(F)(F)F)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2047351","DTXSID","COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1"
"Reactivity","Tox21_MSTI","","DTXSID2047353","DTXSID","CN(C)C(=O)C1(N2CCCCC2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID2047355","DTXSID","NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21"
"Reactivity","Tox21_MSTI","","DTXSID2047357","DTXSID","CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1047360","DTXSID","CCOC(=O)COc1ccc2c(c1)CC(NCC(O)c1cccc(Cl)c1)CC2"
"Reactivity","Tox21_MSTI","","DTXSID1047362","DTXSID","CCOC(=O)[C@]1(c2ccccc2)Oc2ccccc2[C@@H]1N"
"Reactivity","Tox21_MSTI","","DTXSID1047368","DTXSID","COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O"
"Reactivity","Tox21_MSTI","","DTXSID0047371","DTXSID","NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1"
"Reactivity","Tox21_MSTI","","DTXSID0047375","DTXSID","O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21"
"Reactivity","Tox21_MSTI","","DTXSID0047379","DTXSID","CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1[C@]1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21"
"Reactivity","Tox21_MSTI","","DTXSID4047387","DTXSID","CC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1.O=C(O)CCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID4047389","DTXSID","CCOC(=O)c1ccc([C@H]2CC[C@H](NC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8047391","DTXSID","Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21"
"Reactivity","Tox21_MSTI","","DTXSID4047337","DTXSID","CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)[O-])c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1"
"Reactivity","Tox21_MSTI","","DTXSID7029879","DTXSID","CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID4040713","DTXSID","CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID1022053","DTXSID","Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"
"Reactivity","Tox21_MSTI","","DTXSID6025692","DTXSID","C=CC(=C)CCC=C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID4042206","DTXSID","CCCCCCCCCCCCN1CCCC1=O"
"Reactivity","Tox21_MSTI","","DTXSID4042416","DTXSID","CCCCCCCCCCCCCCOS(=O)(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID1032646","DTXSID","CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID8031863","DTXSID","O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID0042400","DTXSID","CCCCCCCCCCCCCCCCOS(=O)(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID8041248","DTXSID","CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID6027397","DTXSID","CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O"
"Reactivity","Tox21_MSTI","","DTXSID4024436","DTXSID","COc1cc(S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)[O-])ccc12"
"Reactivity","Tox21_MSTI","","DTXSID3031862","DTXSID","O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID7037185","DTXSID","CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1"
"Reactivity","Tox21_MSTI","","DTXSID3037709","DTXSID","O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID7022174","DTXSID","CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8047262","DTXSID","Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO"
"Reactivity","Tox21_MSTI","","DTXSID3047265","DTXSID","O=C(O)CCN(C1(C(=O)NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8047266","DTXSID","O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1"
"Reactivity","Tox21_MSTI","","DTXSID3047267","DTXSID","Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1"
"Reactivity","Tox21_MSTI","","DTXSID8047268","DTXSID","COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1"
"Reactivity","Tox21_MSTI","","DTXSID2047270","DTXSID","O=c1[nH]c2ccc([S+]([O-])CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1"
"Reactivity","Tox21_MSTI","","DTXSID7047271","DTXSID","Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C"
"Reactivity","Tox21_MSTI","","DTXSID7047277","DTXSID","CN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1"
"Reactivity","Tox21_MSTI","","DTXSID7047279","DTXSID","CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C"
"Reactivity","Tox21_MSTI","","DTXSID6047284","DTXSID","O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1"
"Reactivity","Tox21_MSTI","","DTXSID1047287","DTXSID","COCc1nnc(-c2ccc[n+]([O-])c2)n1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12"
"Reactivity","Tox21_MSTI","","DTXSID6047288","DTXSID","CN(C[C@@H](CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1"
"Reactivity","Tox21_MSTI","","DTXSID1047289","DTXSID","CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID5047291","DTXSID","Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2"
"Reactivity","Tox21_MSTI","","DTXSID0047292","DTXSID","NCC1(Cc2noc(=O)[nH]2)CCCCC1"
"Reactivity","Tox21_MSTI","","DTXSID2047301","DTXSID","CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1"
"Reactivity","Tox21_MSTI","","DTXSID7047304","DTXSID","NC(=O)N1C(=O)C(C(=O)c2cc(Cl)cs2)c2cc(F)c(Cl)cc21"
"Reactivity","Tox21_MSTI","","DTXSID2047305","DTXSID","CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N"
"Reactivity","Tox21_MSTI","","DTXSID7047306","DTXSID","Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c2c1CCC2"
"Reactivity","Tox21_MSTI","","DTXSID2047307","DTXSID","Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID2047309","DTXSID","Cc1c(-c2cccnc2)c2ccccc2n1CCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID8047349","DTXSID","CN1CCN(Cc2cc(-c3ccc4nc(O)oc4c3)co2)[C@@H](c2ccc(F)cc2)C1"
"Reactivity","Tox21_MSTI","","DTXSID4047381","DTXSID","CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br"
"Reactivity","Tox21_MSTI","","DTXSID5032523","DTXSID","O=c1[nH]sc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID4022991","DTXSID","CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O"
"Reactivity","Tox21_MSTI","","DTXSID2020189","DTXSID","CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID7024827","DTXSID","CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21"
"Reactivity","Tox21_MSTI","","DTXSID0047535","DTXSID","CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID8037706","DTXSID","O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID8037708","DTXSID","O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID9032537","DTXSID","CCCCCCCCCC[N+](C)(C)CCCCCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID8047553","DTXSID","O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID3031860","DTXSID","O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID1037303","DTXSID","O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID1038298","DTXSID","Oc1ccc2ccc3cccc4ccc1c2c34"
"Reactivity","Tox21_MSTI","","DTXSID9047592","DTXSID","Oc1cc2ccccc2c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID7041097","DTXSID","CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1"
"Reactivity","Tox21_MSTI","","DTXSID3022588","DTXSID","Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1"
"Reactivity","Tox21_MSTI","","DTXSID9047540","DTXSID","Oc1ccc2c(c1)-c1ccccc1C2"
"Reactivity","Tox21_MSTI","","DTXSID4044161","DTXSID","Cl[Sb](Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID0032572","DTXSID","C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O"
"Reactivity","Tox21_MSTI","","DTXSID2020058","DTXSID","Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1"
"Reactivity","Tox21_MSTI","","DTXSID4041361","DTXSID","Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID0041274","DTXSID","O=C1C=CC(=O)N1c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID0041357","DTXSID","CCCCC/C=C\C=C\C(=O)OCC"
"Reactivity","Tox21_MSTI","","DTXSID0025789","DTXSID","O=[N+]([O-])C=Cc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID4023412","DTXSID","CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)C12"
"Reactivity","Tox21_MSTI","","DTXSID8031865","DTXSID","O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID7041336","DTXSID","[O-]c1cc(Cl)c(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2044503","DTXSID","O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O"
"Reactivity","Tox21_MSTI","","DTXSID7041883","DTXSID","CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"
"Reactivity","Tox21_MSTI","","DTXSID3044332","DTXSID","C[N+](C)(C)Cc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5041275","DTXSID","CCCCCCCCCCCC(=O)OCC(O)CO"
"Reactivity","Tox21_MSTI","","DTXSID4034528","DTXSID","CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12"
"Reactivity","Tox21_MSTI","","DTXSID4032405","DTXSID","CNC(=O)Oc1cccc(N=CN(C)C)c1"
"Reactivity","Tox21_MSTI","","DTXSID2041250","DTXSID","CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID6032562","DTXSID","CCCCC(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O"
"Reactivity","Tox21_MSTI","","DTXSID9034492","DTXSID","Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8032548","DTXSID","N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5041516","DTXSID","CCc1occc(=O)c1O"
"Reactivity","Tox21_MSTI","","DTXSID1039719","DTXSID","O=[N+]([O-])[O-].O=[N+]([O-])[O-]"
"Reactivity","Tox21_MSTI","","DTXSID0047086","DTXSID","CCCCCC/C=C/C=O"
"Reactivity","Tox21_MSTI","","DTXSID9020794","DTXSID","S=C([S-])NCCNC(=S)[S-].[Mn+2]"
"Reactivity","Tox21_MSTI","","DTXSID5041514","DTXSID","CCCCC/C=C\CCC=O"
"Reactivity","Tox21_MSTI","","DTXSID1035288","DTXSID","C/C=C/C=C/CCCCCCCO"
"Reactivity","Tox21_MSTI","","DTXSID1041508","DTXSID","Cc1cc(Cl)ccc1N"
"Reactivity","Tox21_MSTI","","DTXSID2032500","DTXSID","CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1"
"Reactivity","Tox21_MSTI","","DTXSID7041467","DTXSID","O=C(O)c1snc(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID5032525","DTXSID","COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C"
"Reactivity","Tox21_MSTI","","DTXSID2032550","DTXSID","Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5034270","DTXSID","Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1"
"Reactivity","Tox21_MSTI","","DTXSID4032613","DTXSID","COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID9041289","DTXSID","CCCCCCCCCCCCCC[N+](C)(C)C"
"Reactivity","Tox21_MSTI","","DTXSID7034545","DTXSID","COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC"
"Reactivity","Tox21_MSTI","","DTXSID2044763","DTXSID","CCOC(=O)c1ccc(N(C)C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5029136","DTXSID","CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5034723","DTXSID","CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1"
"Reactivity","Tox21_MSTI","","DTXSID5042243","DTXSID","CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID3034402","DTXSID","CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC"
"Reactivity","Tox21_MSTI","","DTXSID1041681","DTXSID","O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID0041197","DTXSID","CCCCCC/C=C\CCCCCCCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7032553","DTXSID","CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID1044774","DTXSID","O=C1CCCCCCCCCCCC(=O)OCCO1"
"Reactivity","Tox21_MSTI","","DTXSID0020072","DTXSID","Nc1ccc(-c2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4041234","DTXSID","N#CCCCC(C#N)CCC#N"
"Reactivity","Tox21_MSTI","","DTXSID8034956","DTXSID","FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID9032375","DTXSID","CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID8034665","DTXSID","CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O"
"Reactivity","Tox21_MSTI","","DTXSID9026841","DTXSID","CCCCCCOC(=O)CCCCC(=O)OCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID3034664","DTXSID","COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1"
"Reactivity","Tox21_MSTI","","DTXSID0037734","DTXSID","CCCCCCCCCCCCCCC(Br)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID0042379","DTXSID","CO[Si](C)(C)OC"
"Reactivity","Tox21_MSTI","","DTXSID2026739","DTXSID","O=C(Cl)OCCOCCOC(=O)Cl"
"Reactivity","Tox21_MSTI","","DTXSID0034223","DTXSID","CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2039336","DTXSID","C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O"
"Reactivity","Tox21_MSTI","","DTXSID9024304","DTXSID","CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O"
"Reactivity","Tox21_MSTI","","DTXSID6035784","DTXSID","CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C"
"Reactivity","Tox21_MSTI","","DTXSID5032600","DTXSID","O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1"
"Reactivity","Tox21_MSTI","","DTXSID8032386","DTXSID","C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID8027797","DTXSID","CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID7034252","DTXSID","CCC(=NOC/C=C/Cl)C1=C(O)CC(C2CCOCC2)CC1=O"
"Reactivity","Tox21_MSTI","","DTXSID4032372","DTXSID","CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1"
"Reactivity","Tox21_MSTI","","DTXSID1044770","DTXSID","COc1ccc(COC(C)=O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3032337","DTXSID","CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID9041441","DTXSID","Cc1ccccc1OCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6040115","DTXSID","Sc1nnc(S)s1"
"Reactivity","Tox21_MSTI","","DTXSID7032551","DTXSID","O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID9020089","DTXSID","Clc1nc(Cl)nc(Nc2ccccc2Cl)n1"
"Reactivity","Tox21_MSTI","","DTXSID8040222","DTXSID","COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2OCC(F)(F)F)n1"
"Reactivity","Tox21_MSTI","","DTXSID0034855","DTXSID","CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6021907","DTXSID","N#CCC#N"
"Reactivity","Tox21_MSTI","","DTXSID0047406","DTXSID","C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1"
"Reactivity","Tox21_MSTI","","DTXSID4041600","DTXSID","COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID7032393","DTXSID","CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9035175","DTXSID","c1coc(CNc2[nH]cnc3ncnc2-3)c1"
"Reactivity","Tox21_MSTI","","DTXSID8042052","DTXSID","C1=Cc2ccccc2C1"
"Reactivity","Tox21_MSTI","","DTXSID3040776","DTXSID","O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12"
"Reactivity","Tox21_MSTI","","DTXSID5044863","DTXSID","CCOC(=O)CC(C(C)=O)C(C)=O"
"Reactivity","Tox21_MSTI","","DTXSID6042365","DTXSID","CCOc1ccc2c(c1)C(C)CC(C)(C)N2"
"Reactivity","Tox21_MSTI","","DTXSID9027281","DTXSID","O=C(O)c1cc2ccccc2nc1C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID5044865","DTXSID","CCCCCCCCCCCCCCN(CCO)CCO"
"Reactivity","Tox21_MSTI","","DTXSID1027978","DTXSID","CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O"
"Reactivity","Tox21_MSTI","","DTXSID5042459","DTXSID","CCCCCCCCCCCCCC[n+]1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8044915","DTXSID","CC1COc2ccccc2N1"
"Reactivity","Tox21_MSTI","","DTXSID8040698","DTXSID","CC(C)COP(=O)(OCC(C)C)OCC(C)C"
"Reactivity","Tox21_MSTI","","DTXSID1020697","DTXSID","CCCCCCOc1cc(C)c(O)c(C)c1C"
"Reactivity","Tox21_MSTI","","DTXSID2032639","DTXSID","CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID0041983","DTXSID","CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID8042509","DTXSID","CC(C)CC(=O)C1C(=O)c2ccccc2C1=O"
"Reactivity","Tox21_MSTI","","DTXSID5044948","DTXSID","COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID5044940","DTXSID","C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21"
"Reactivity","Tox21_MSTI","","DTXSID0044995","DTXSID","CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21"
"Reactivity","Tox21_MSTI","","DTXSID1044853","DTXSID","S=c1[n-]c(=S)[n-]c(=S)[n-]1"
"Reactivity","Tox21_MSTI","","DTXSID0044999","DTXSID","CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1"
"Reactivity","Tox21_MSTI","","DTXSID1044938","DTXSID","C=C[Si](OC(C)=O)(OC(C)=O)OC(C)=O"
"Reactivity","Tox21_MSTI","","DTXSID2044896","DTXSID","CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(CCC[Si](OC)(OC)OC)c1=O)(OC)OC"
"Reactivity","Tox21_MSTI","","DTXSID7034672","DTXSID","II"
"Reactivity","Tox21_MSTI","","DTXSID6041761","DTXSID","CCCCCCCCCCCCCCCC[n+]1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7021784","DTXSID","O=C(Nc1ccccc1)c1ccccc1O"
"Reactivity","Tox21_MSTI","","DTXSID6044802","DTXSID","CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC"
"Reactivity","Tox21_MSTI","","DTXSID7032630","DTXSID","c1ccc(CNc2[nH]cnc3ncnc2-3)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6042490","DTXSID","CCO[Si](C)(OCC)OCC"
"Reactivity","Tox21_MSTI","","DTXSID3042051","DTXSID","Cc1ccccc1NC(=N)NC(=N)N"
"Reactivity","Tox21_MSTI","","DTXSID5042299","DTXSID","CC(C)c1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8027084","DTXSID","CC(C)OC(=S)[S-]"
"Reactivity","Tox21_MSTI","","DTXSID8022161","DTXSID","N#Cc1cc(I)c(O)c(I)c1"
"Reactivity","Tox21_MSTI","","DTXSID8034792","DTXSID","CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1"
"Reactivity","Tox21_MSTI","","DTXSID9032614","DTXSID","CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID1042154","DTXSID","CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8044913","DTXSID","CCCCCCCCCCCC(=O)NCCCN(C)C"
"Reactivity","Tox21_MSTI","","DTXSID7042011","DTXSID","CCCCCCCCCCCC(=O)N(C)CC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7037553","DTXSID","O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID7041910","DTXSID","CCOP(=O)(Sc1ccccc1)Sc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID1042281","DTXSID","O=C(O)C(=O)Cc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID3042053","DTXSID","O=C(O)C(=O)Cc1c[nH]c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID4025824","DTXSID","[Pd+2]"
"Reactivity","Tox21_MSTI","","DTXSID2042199","DTXSID","O=C1CCC(=O)N1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2040787","DTXSID","CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7041962","DTXSID","CCO[Si](CC)(OCC)OCC"
"Reactivity","Tox21_MSTI","","DTXSID4042094","DTXSID","CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1"
"Reactivity","Tox21_MSTI","","DTXSID0042242","DTXSID","CCc1ccccc1N"
"Reactivity","Tox21_MSTI","","DTXSID2042276","DTXSID","CCOc1ccccc1O"
"Reactivity","Tox21_MSTI","","DTXSID0042248","DTXSID","c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2041545","DTXSID","O=c1[nH]c2ccc(Cl)cc2o1"
"Reactivity","Tox21_MSTI","","DTXSID1035783","DTXSID","COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C"
"Reactivity","Tox21_MSTI","","DTXSID3044966","DTXSID","CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7022172","DTXSID","CNC(=O)Oc1ccc(N(C)C)c(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID3044704","DTXSID","Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)c3ccccc3OS2(=O)=O)cc(Br)c([O-])c1Br"
"Reactivity","Tox21_MSTI","","DTXSID8041951","DTXSID","CCOC(=O)C(Br)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID0044658","DTXSID","N=C1NC(=N)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID2038813","DTXSID","NNC(=O)c1cccc(C(=O)NN)c1"
"Reactivity","Tox21_MSTI","","DTXSID4041367","DTXSID","N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID3044544","DTXSID","O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O"
"Reactivity","Tox21_MSTI","","DTXSID1044697","DTXSID","C#CC(O)C(CC)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID3027588","DTXSID","O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID4044535","DTXSID","O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21"
"Reactivity","Tox21_MSTI","","DTXSID5041728","DTXSID","CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9044744","DTXSID","CCc1nc(C)c[nH]1"
"Reactivity","Tox21_MSTI","","DTXSID2044684","DTXSID","O=C(O)C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1"
"Reactivity","Tox21_MSTI","","DTXSID0027771","DTXSID","CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4044587","DTXSID","CCN(CCC#N)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5044732","DTXSID","O=P(Cl)(Cl)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID1026035","DTXSID","[S-]c1nc2ccccc2s1"
"Reactivity","Tox21_MSTI","","DTXSID6044563","DTXSID","O=[PH]1Oc2ccccc2-c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID0042454","DTXSID","CCCCCCCCCCCCCC(=O)OCC(O)CO"
"Reactivity","Tox21_MSTI","","DTXSID5021962","DTXSID","OCCN(CCO)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID9044663","DTXSID","CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12"
"Reactivity","Tox21_MSTI","","DTXSID4021214","DTXSID","O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21"
"Reactivity","Tox21_MSTI","","DTXSID4042090","DTXSID","CCCCCCCCCCCCN(CCO)CCO"
"Reactivity","Tox21_MSTI","","DTXSID1021372","DTXSID","Nc1ccc(Oc2ccc(N)c(N)c2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6041422","DTXSID","Cc1cc(=O)oc2cc(N(C)C)ccc12"
"Reactivity","Tox21_MSTI","","DTXSID5038888","DTXSID","CCNc1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID5041726","DTXSID","O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID2044686","DTXSID","COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N"
"Reactivity","Tox21_MSTI","","DTXSID2037714","DTXSID","CCCCCCCc1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9040269","DTXSID","CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID3041619","DTXSID","COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C"
"Reactivity","Tox21_MSTI","","DTXSID3041794","DTXSID","CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12"
"Reactivity","Tox21_MSTI","","DTXSID6041977","DTXSID","CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID2032348","DTXSID","O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2044559","DTXSID","CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID4034601","DTXSID","CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1"
"Reactivity","Tox21_MSTI","","DTXSID7034250","DTXSID","CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID4041995","DTXSID","c1coc(-c2nc3ccccc3[nH]2)c1"
"Reactivity","Tox21_MSTI","","DTXSID0044731","DTXSID","O=C1NC(=O)c2cccc3cccc1c23"
"Reactivity","Tox21_MSTI","","DTXSID3044750","DTXSID","COc1ccc(N)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID8042426","DTXSID","O=C(O)CC(C(=O)O)S(=O)(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID8022084","DTXSID","CCOc1ccc(N)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID7044849","DTXSID","Nc1nc(=S)[nH][nH]1"
"Reactivity","Tox21_MSTI","","DTXSID2044846","DTXSID","O=Cc1ccc(Cl)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID9044790","DTXSID","Cc1cccc(Nc2ccccc2)c1"
"Reactivity","Tox21_MSTI","","DTXSID1040320","DTXSID","COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID3040720","DTXSID","Nc1cc(Cl)c(O)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID9044877","DTXSID","CCC(=O)Nc1cccc(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID2041709","DTXSID","Cc1cc(S(=O)(=O)[O-])ccc1N=Nc1c(O)ccc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID0037730","DTXSID","O=C(O)c1cc(O)c2ccccc2c1O"
"Reactivity","Tox21_MSTI","","DTXSID5044788","DTXSID","O=S(=O)(O)c1ccc2ccccc2c1"
"Reactivity","Tox21_MSTI","","DTXSID6044933","DTXSID","O=C=NCC1CCCC(CN=C=O)C1"
"Reactivity","Tox21_MSTI","","DTXSID8044961","DTXSID","CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID7044893","DTXSID","CCCCCCCCC(CCCCCC)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6044854","DTXSID","C=COCCCCO"
"Reactivity","Tox21_MSTI","","DTXSID3020671","DTXSID","CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2044927","DTXSID","CCCCC(CC)CO[PH](=O)OCC(CC)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID8042264","DTXSID","C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C"
"Reactivity","Tox21_MSTI","","DTXSID3044883","DTXSID","CCCCS(=O)(=O)Cl"
"Reactivity","Tox21_MSTI","","DTXSID5044994","DTXSID","CCc1ccc2c(c1)C(=O)c1ccccc1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID3044914","DTXSID","O=C(O)c1cc(Cl)cc(Cl)c1O"
"Reactivity","Tox21_MSTI","","DTXSID0044785","DTXSID","CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1"
"Reactivity","Tox21_MSTI","","DTXSID0040707","DTXSID","CCCCCc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5044786","DTXSID","CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C"
"Reactivity","Tox21_MSTI","","DTXSID2045076","DTXSID","CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID7041887","DTXSID","C=CC(=O)OCC(CO)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C"
"Reactivity","Tox21_MSTI","","DTXSID9040718","DTXSID","COc1cc(Cl)c(OC)cc1N"
"Reactivity","Tox21_MSTI","","DTXSID3021801","DTXSID","CCN(CCO)c1cccc(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID4021189","DTXSID","CNNCc1ccc(C(=O)NC(C)C)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2021367","DTXSID","CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID3020704","DTXSID","NNc1nc(-c2ccc(N)cc2)cs1"
"Reactivity","Tox21_MSTI","","DTXSID4021559","DTXSID","CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O"
"Reactivity","Tox21_MSTI","","DTXSID1032648","DTXSID","COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID0023377","DTXSID","CN1Cc2c(N)cccc2C(c2ccccc2)C1"
"Reactivity","Tox21_MSTI","","DTXSID0042086","DTXSID","CCCCCCCCCCCCN1CCCCCC1=O"
"Reactivity","Tox21_MSTI","","DTXSID3020706","DTXSID","NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1"
"Reactivity","Tox21_MSTI","","DTXSID1044932","DTXSID","CC(C)c1ccc(S(=O)(=O)O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5044992","DTXSID","CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID5044817","DTXSID","CC1C2CC(CC2C2CCCC(O)C2)C1(C)C"
"Reactivity","Tox21_MSTI","","DTXSID6044856","DTXSID","CCOC(=O)NCCC[Si](OCC)(OCC)OCC"
"Reactivity","Tox21_MSTI","","DTXSID6044800","DTXSID","CCCCN(CCCC)C(=S)[S-]"
"Reactivity","Tox21_MSTI","","DTXSID9044794","DTXSID","CC1(CO)CN(c2ccccc2)NC1=O"
"Reactivity","Tox21_MSTI","","DTXSID0044787","DTXSID","O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1"
"Reactivity","Tox21_MSTI","","DTXSID3044881","DTXSID","COC(=O)NCCC[Si](OC)(OC)OC"
"Reactivity","Tox21_MSTI","","DTXSID5020815","DTXSID","CC1CN1P(=O)(N1CC1C)N1CC1C"
"Reactivity","Tox21_MSTI","","DTXSID4028040","DTXSID","CCC(CC)Nc1ccc(C)c(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID8044963","DTXSID","CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1"
"Reactivity","Tox21_MSTI","","DTXSID4047092","DTXSID","CC/C=C\CC1=C(C)CCC1=O"
"Reactivity","Tox21_MSTI","","DTXSID1047104","DTXSID","CC/C=C\CC/C=C/C=O"
"Reactivity","Tox21_MSTI","","DTXSID8041117","DTXSID","CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O"
"Reactivity","Tox21_MSTI","","DTXSID0034518","DTXSID","CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1"
"Reactivity","Tox21_MSTI","","DTXSID8042399","DTXSID","CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1"
"Reactivity","Tox21_MSTI","","DTXSID6021822","DTXSID","CC(C)N(CCO)C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID8020337","DTXSID","CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID5020948","DTXSID","O=[N+]([O-])c1ccc(-c2nnc(O)o2)o1"
"Reactivity","Tox21_MSTI","","DTXSID7044718","DTXSID","COc1ccc(N=Nc2cc(C)c(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1021081","DTXSID","O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID3025209","DTXSID","O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21"
"Reactivity","Tox21_MSTI","","DTXSID5020368","DTXSID","COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID7042140","DTXSID","Cc1cccc(NC(=S)N(C)C)c1"
"Reactivity","Tox21_MSTI","","DTXSID3044542","DTXSID","CC(C)=CCCC(C)=CC=NO"
"Reactivity","Tox21_MSTI","","DTXSID2044713","DTXSID","Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1N=Nc1ccccc1C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID9042203","DTXSID","CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID9032535","DTXSID","CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1"
"Reactivity","Tox21_MSTI","","DTXSID0041850","DTXSID","COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID3034531","DTXSID","CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC"
"Reactivity","Tox21_MSTI","","DTXSID5037527","DTXSID","CCOc1ccc(NC(=O)OC(C)C)cc1OCC"
"Reactivity","Tox21_MSTI","","DTXSID9032406","DTXSID","CCOP(=O)([O-])C(N)=O"
"Reactivity","Tox21_MSTI","","DTXSID5044520","DTXSID","CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1"
"Reactivity","Tox21_MSTI","","DTXSID3041611","DTXSID","CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O"
"Reactivity","Tox21_MSTI","","DTXSID0041646","DTXSID","CC1=NN(c2cc(S(=O)(=O)[O-])ccc2Cl)C(=O)C1/N=N/c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID1040740","DTXSID","Cn1sccc1=O"
"Reactivity","Tox21_MSTI","","DTXSID9044582","DTXSID","Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C"
"Reactivity","Tox21_MSTI","","DTXSID4034576","DTXSID","O=C(CBr)c1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8023216","DTXSID","N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID5023378","DTXSID","NC[C@H](O)c1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID2034968","DTXSID","NC(=S)NC(N)=S"
"Reactivity","Tox21_MSTI","","DTXSID2041200","DTXSID","CC(CN=Cc1ccccc1O)N=Cc1ccccc1O"
"Reactivity","Tox21_MSTI","","DTXSID3024944","DTXSID","N#CCCC(Br)(C#N)CBr"
"Reactivity","Tox21_MSTI","","DTXSID4041656","DTXSID","O=C(O)c1cc(Br)c(O)c(Br)c1"
"Reactivity","Tox21_MSTI","","DTXSID2044715","DTXSID","CC1(C)Cc2cccc(N)c2O1"
"Reactivity","Tox21_MSTI","","DTXSID4044668","DTXSID","CC1=Nc2ccc3ccccc3c2C1(C)C"
"Reactivity","Tox21_MSTI","","DTXSID8044751","DTXSID","Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6042157","DTXSID","CON(C)C(=O)Nc1ccc(Br)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7026499","DTXSID","NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5037739","DTXSID","Oc1ccc(Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6038877","DTXSID","COc1ccccc1NC(=O)c1cc2ccccc2cc1O"
"Reactivity","Tox21_MSTI","","DTXSID8040723","DTXSID","O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID0027981","DTXSID","CC(C)(C)c1n[nH]c(=S)n(N)c1=O"
"Reactivity","Tox21_MSTI","","DTXSID9040714","DTXSID","Cc1cc(C)c(N)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID5044738","DTXSID","CCOC(=O)C1=NN(c2ccccc2)C(=O)C1"
"Reactivity","Tox21_MSTI","","DTXSID5037571","DTXSID","COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID6035285","DTXSID","C/C=C\C/C=C/CCCCCCCCOC(C)=O"
"Reactivity","Tox21_MSTI","","DTXSID5040708","DTXSID","CCCCCCc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3032389","DTXSID","CC(C)=CCCC(C)=CCCC(C)=CCO"
"Reactivity","Tox21_MSTI","","DTXSID8044464","DTXSID","O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21"
"Reactivity","Tox21_MSTI","","DTXSID8044412","DTXSID","CC1CN(c2ccccc2)NC1=O"
"Reactivity","Tox21_MSTI","","DTXSID5041439","DTXSID","Cc1ccc2c(c1)C(=O)c1ccccc1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID2044395","DTXSID","CCCCCCCCCCCCBr"
"Reactivity","Tox21_MSTI","","DTXSID1044437","DTXSID","Nc1cc(N)cc(C(=O)O)c1"
"Reactivity","Tox21_MSTI","","DTXSID4044452","DTXSID","BrCCCCCCBr"
"Reactivity","Tox21_MSTI","","DTXSID5044445","DTXSID","BrCc1ccc(Br)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8044381","DTXSID","O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7040990","DTXSID","N#CC(C#N)=NNc1cccc(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID9044370","DTXSID","CCCCNc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5021330","DTXSID","OC[P+](CO)(CO)CO"
"Reactivity","Tox21_MSTI","","DTXSID7044473","DTXSID","O=S(=O)(O)c1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4040767","DTXSID","O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O"
"Reactivity","Tox21_MSTI","","DTXSID3044465","DTXSID","Nc1ccc(S(=O)(=O)O)c(N)c1"
"Reactivity","Tox21_MSTI","","DTXSID6041682","DTXSID","O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID3020673","DTXSID","CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID0038881","DTXSID","O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4040343","DTXSID","O=C(CBr)OCc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID4042418","DTXSID","CCCCCCCCCCCCCOS(=O)(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID7044398","DTXSID","C(=CC=Nc1ccccc1)C=CNc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7031531","DTXSID","CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9044459","DTXSID","Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br"
"Reactivity","Tox21_MSTI","","DTXSID3041661","DTXSID","N#Cc1ccccc1O"
"Reactivity","Tox21_MSTI","","DTXSID3021938","DTXSID","CCCCCCCCBr"
"Reactivity","Tox21_MSTI","","DTXSID4044379","DTXSID","[Au+3]"
"Reactivity","Tox21_MSTI","","DTXSID8044414","DTXSID","Nc1cc(C(=O)O)ccc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2044420","DTXSID","O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID5022279","DTXSID","CC(C)c1cccc(C(C)C)c1N"
"Reactivity","Tox21_MSTI","","DTXSID3026065","DTXSID","CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID3044463","DTXSID","C=C[Si](OCC)(OCC)OCC"
"Reactivity","Tox21_MSTI","","DTXSID2036827","DTXSID","Nc1ccc(-c2ccc(N)c(N)c2)cc1N"
"Reactivity","Tox21_MSTI","","DTXSID5022437","DTXSID","CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID7044390","DTXSID","CNC(=S)NN"
"Reactivity","Tox21_MSTI","","DTXSID4038847","DTXSID","CCO[Si](CCCN=C=O)(OCC)OCC"
"Reactivity","Tox21_MSTI","","DTXSID7044429","DTXSID","O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID2044397","DTXSID","O=S(=O)(O)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID8022082","DTXSID","CC(=O)Nc1ccccc1O"
"Reactivity","Tox21_MSTI","","DTXSID4042252","DTXSID","CN(C)c1ccc(SC#N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6040404","DTXSID","CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1"
"Reactivity","Tox21_MSTI","","DTXSID1044487","DTXSID","CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID9041366","DTXSID","COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID5020239","DTXSID","CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7041178","DTXSID","[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)[O-])C1=O"
"Reactivity","Tox21_MSTI","","DTXSID1044568","DTXSID","O=C1CCCCCCCCCCC(=O)OCCO1"
"Reactivity","Tox21_MSTI","","DTXSID4041783","DTXSID","NC(=S)c1c(Cl)cccc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID8044709","DTXSID","COc1ccc(OC)c(NC(=O)CC(C)=O)c1"
"Reactivity","Tox21_MSTI","","DTXSID5041273","DTXSID","O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1"
"Reactivity","Tox21_MSTI","","DTXSID9040265","DTXSID","CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID4040268","DTXSID","CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C"
"Reactivity","Tox21_MSTI","","DTXSID9044538","DTXSID","CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9044532","DTXSID","O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13"
"Reactivity","Tox21_MSTI","","DTXSID6044519","DTXSID","Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C"
"Reactivity","Tox21_MSTI","","DTXSID7044714","DTXSID","N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID1021405","DTXSID","Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID1042360","DTXSID","O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID4021002","DTXSID","CN(N=O)c1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID1037515","DTXSID","CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID6041719","DTXSID","CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID0044523","DTXSID","Cc1ccc(N)cc1S(=O)(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID7020631","DTXSID","Nc1ccc(-c2ccc(F)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6032437","DTXSID","O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID1047102","DTXSID","CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C"
"Reactivity","Tox21_MSTI","","DTXSID3047053","DTXSID","CC1=CC[C@H](C(C)C)C=C1"
"Reactivity","Tox21_MSTI","","DTXSID5047035","DTXSID","CCCCCCC/C=C/C=O"
"Reactivity","Tox21_MSTI","","DTXSID0047038","DTXSID","CCc1ccc(O)c(OC)c1"
"Reactivity","Tox21_MSTI","","DTXSID1044227","DTXSID","CCCN[C@H]1CCc2nc(N)sc2C1"
"Reactivity","Tox21_MSTI","","DTXSID2032421","DTXSID","O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID1042499","DTXSID","Cl[Bi](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID9047099","DTXSID","CCCCCCC1CCCC(=O)O1"
"Reactivity","Tox21_MSTI","","DTXSID7044215","DTXSID","COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC"
"Reactivity","Tox21_MSTI","","DTXSID7032345","DTXSID","N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3044201","DTXSID","O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1"
"Reactivity","Tox21_MSTI","","DTXSID2023569","DTXSID","CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID3032591","DTXSID","CC1(C)C(=O)N(Cl)C(=O)N1Br"
"Reactivity","Tox21_MSTI","","DTXSID1040326","DTXSID","O=C(O)CC(O)(CC(=O)O)C(=O)O.Oc1cccc2cccnc12"
"Reactivity","Tox21_MSTI","","DTXSID5035589","DTXSID","CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC"
"Reactivity","Tox21_MSTI","","DTXSID1034260","DTXSID","CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12"
"Reactivity","Tox21_MSTI","","DTXSID5047037","DTXSID","CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID6047103","DTXSID","CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID9047041","DTXSID","C=CCO/N=C(\CCC)C1C(=O)[CH-]C(C)(C)C(C(=O)OC)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID0047034","DTXSID","CC/C=C\CC/C=C/C(OCC)OCC"
"Reactivity","Tox21_MSTI","","DTXSID8024993","DTXSID","O=c1[nH]c(=O)n(Cl)c(=O)n1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2030695","DTXSID","O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21"
"Reactivity","Tox21_MSTI","","DTXSID8040270","DTXSID","N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N"
"Reactivity","Tox21_MSTI","","DTXSID7040736","DTXSID","CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID6040745","DTXSID","CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O"
"Reactivity","Tox21_MSTI","","DTXSID2021236","DTXSID","Nc1ccc(NCCO)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID0041985","DTXSID","O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O"
"Reactivity","Tox21_MSTI","","DTXSID7044342","DTXSID","CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)N[C@]12CC[C@@H](OC)CC2"
"Reactivity","Tox21_MSTI","","DTXSID3047683","DTXSID","CC1(O)CSC(C)(O)CS1"
"Reactivity","Tox21_MSTI","","DTXSID9032531","DTXSID","Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID6040795","DTXSID","Cc1ccc(S(=O)(=O)[N-]Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0034722","DTXSID","Cc1c(C(=O)c2cnn(C)c2O)ccc(S(C)(=O)=O)c1C1=NOCC1"
"Reactivity","Tox21_MSTI","","DTXSID1047156","DTXSID","CCC(C)C1N=C(C)C(C)S1"
"Reactivity","Tox21_MSTI","","DTXSID6044648","DTXSID","CO[Si](CCCNc1ccccc1)(OC)OC"
"Reactivity","Tox21_MSTI","","DTXSID0047450","DTXSID","Clc1ccc2[nH]nnc2c1"
"Reactivity","Tox21_MSTI","","DTXSID5044655","DTXSID","CCCCCCCCCCCC(=O)N(CC)CC"
"Reactivity","Tox21_MSTI","","DTXSID5047453","DTXSID","C1CCN(CN2CCCCC2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID5047661","DTXSID","CC(=O)SCc1ccco1"
"Reactivity","Tox21_MSTI","","DTXSID4047173","DTXSID","CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID2047519","DTXSID","CCCCCCOC(=O)C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID6047444","DTXSID","Cc1ccc2c(c1)CCCN2"
"Reactivity","Tox21_MSTI","","DTXSID6044642","DTXSID","CC(=O)OCCN(CCOC(C)=O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8047505","DTXSID","N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID7044639","DTXSID","O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID7047726","DTXSID","C/C=C/c1ccc(OCC)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID9047417","DTXSID","CC1=C(O)C(=O)CO1"
"Reactivity","Tox21_MSTI","","DTXSID3047631","DTXSID","C/C=C/C=C/CO"
"Reactivity","Tox21_MSTI","","DTXSID4047593","DTXSID","CC1=CCC(C(C)C)C=C1"
"Reactivity","Tox21_MSTI","","DTXSID4047414","DTXSID","CC=CC=CCOC(=O)C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID4047468","DTXSID","Cc1cccc(C(C)(C)C)c1O"
"Reactivity","Tox21_MSTI","","DTXSID3047423","DTXSID","CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl"
"Reactivity","Tox21_MSTI","","DTXSID8047680","DTXSID","CC(=O)c1sc(C)nc1C"
"Reactivity","Tox21_MSTI","","DTXSID0047589","DTXSID","CCCCCc1cccc(=O)o1"
"Reactivity","Tox21_MSTI","","DTXSID9047673","DTXSID","Cc1occc1SSc1ccoc1C"
"Reactivity","Tox21_MSTI","","DTXSID2047569","DTXSID","Oc1ccc2c(c1)Cc1ccccc1-2"
"Reactivity","Tox21_MSTI","","DTXSID5047451","DTXSID","CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1N=Nc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID5047663","DTXSID","c1coc(Cn2cccc2)c1"
"Reactivity","Tox21_MSTI","","DTXSID5047112","DTXSID","CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID3047132","DTXSID","CSCCCN=C=S"
"Reactivity","Tox21_MSTI","","DTXSID7047190","DTXSID","CCCCCCCCC1CCC(=O)O1"
"Reactivity","Tox21_MSTI","","DTXSID4047545","DTXSID","CCCCCCCCCCCSCC(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID8044593","DTXSID","c1ccc(C[n+]2cccc3ccccc32)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0047169","DTXSID","Cc1ccc(C=O)s1"
"Reactivity","Tox21_MSTI","","DTXSID3044625","DTXSID","O=CN(CCO)CCO"
"Reactivity","Tox21_MSTI","","DTXSID9047467","DTXSID","C[N+](C)(C)CCO"
"Reactivity","Tox21_MSTI","","DTXSID0044650","DTXSID","Cc1ccc(N(CCO)CCO)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7047568","DTXSID","Cc1nnc(-c2ccccc2)c(=O)n1N"
"Reactivity","Tox21_MSTI","","DTXSID7044631","DTXSID","CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1"
"Reactivity","Tox21_MSTI","","DTXSID3044251","DTXSID","CCOc1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5047110","DTXSID","CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID7047144","DTXSID","N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8044597","DTXSID","Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID8047183","DTXSID","CCCCCCCCCCCC(=O)O.OCCN(CCO)CCO"
"Reactivity","Tox21_MSTI","","DTXSID5047164","DTXSID","CCCC1CCCC(=O)O1"
"Reactivity","Tox21_MSTI","","DTXSID5047118","DTXSID","Cc1occc1S"
"Reactivity","Tox21_MSTI","","DTXSID3044621","DTXSID","C[Si](C)(CCCN)O[Si](C)(C)CCCN"
"Reactivity","Tox21_MSTI","","DTXSID2047199","DTXSID","CCCc1ccc(O)c(OC)c1"
"Reactivity","Tox21_MSTI","","DTXSID0047111","DTXSID","C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O"
"Reactivity","Tox21_MSTI","","DTXSID1020190","DTXSID","O=C1C(=C2Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21"
"Reactivity","Tox21_MSTI","","DTXSID6020014","DTXSID","CC(=O)C1C(=O)C=C(C)OC1=O"
"Reactivity","Tox21_MSTI","","DTXSID2020636","DTXSID","CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID3020960","DTXSID","O=[N+]([O-])c1ccc2c3c(cccc13)CC2"
"Reactivity","Tox21_MSTI","","DTXSID8020703","DTXSID","NN"
"Reactivity","Tox21_MSTI","","DTXSID1024629","DTXSID","COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID6023868","DTXSID","CC1(C)CN=C(NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1"
"Reactivity","Tox21_MSTI","","DTXSID6027345","DTXSID","c1ccc(B(c2ccccc2)c2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4026557","DTXSID","OCCN(CCO)c1cccc(Cl)c1"
"Reactivity","Tox21_MSTI","","DTXSID8027086","DTXSID","CCCCCCC(O)CCCCCCCCCCC(=O)OC"
"Reactivity","Tox21_MSTI","","DTXSID1025300","DTXSID","CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID7048166","DTXSID","COc1cc(C=O)cc2c1[C@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O"
"Reactivity","Tox21_MSTI","","DTXSID0048181","DTXSID","CC(C)(C)c1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4048199","DTXSID","CCCCOc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID2036112","DTXSID","CCCCCCCCC=CCCCCCCCC1=NCCN1CCO"
"Reactivity","Tox21_MSTI","","DTXSID6048171","DTXSID","Cc1ccc2oc(CN(Cc3ccccc3)C(=O)Nc3c(F)cc(F)cc3F)c(-c3ccc(Cl)cc3)c2c1"
"Reactivity","Tox21_MSTI","","DTXSID3048522","DTXSID","CCN(CC)C(=O)c1cc(S(=O)(=O)Cc2ccccc2)c(N2CCC(c3ccccc3)CC2)cc1N(CC)CCN(C)C"
"Reactivity","Tox21_MSTI","","DTXSID0048187","DTXSID","CCC(C)(C)C1CCC(OC)CC1"
"Reactivity","Tox21_MSTI","","DTXSID6032518","DTXSID","O=c1ssc(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID4048519","DTXSID","CN1C(=O)N(c2ccccc2Br)Cc2cnc(Nc3ccc4c(c3)OCC(CO)O4)nc21"
"Reactivity","Tox21_MSTI","","DTXSID9048510","DTXSID","O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1"
"Reactivity","Tox21_MSTI","","DTXSID5048180","DTXSID","CCCc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1048176","DTXSID","Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1.Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1.O=C(O)/C=C/C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID8021856","DTXSID","CCCCc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4048195","DTXSID","CCCCCCOc1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1048170","DTXSID","CC(C)(C)c1csc(-c2cc3cc(OCc4ccccc4CC(=O)O)ccc3o2)n1"
"Reactivity","Tox21_MSTI","","DTXSID4022288","DTXSID","CCCCCCOc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5047665","DTXSID","CC(C)SCc1ccco1"
"Reactivity","Tox21_MSTI","","DTXSID5048186","DTXSID","O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1"
"Reactivity","Tox21_MSTI","","DTXSID7048168","DTXSID","Cc1[nH]cnc1C[C@H]1CCc2c(C)c3ccccc3n2C1=O"
"Reactivity","Tox21_MSTI","","DTXSID0048505","DTXSID","Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2"
"Reactivity","Tox21_MSTI","","DTXSID4048511","DTXSID","COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C"
"Reactivity","Tox21_MSTI","","DTXSID6025436","DTXSID","Oc1cccc2cccnc12.Oc1cccc2cccnc12"
"Reactivity","Tox21_MSTI","","DTXSID0027806","DTXSID","O=C([O-])CNc1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID9047679","DTXSID","CCCCCc1ccco1"
"Reactivity","Tox21_MSTI","","DTXSID4048191","DTXSID","CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N"
"Reactivity","Tox21_MSTI","","DTXSID1048178","DTXSID","CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9048196","DTXSID","CC(C)(C)c1ccc(S)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9048512","DTXSID","O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1"
"Reactivity","Tox21_MSTI","","DTXSID1021247","DTXSID","N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1"
"Reactivity","Tox21_MSTI","","DTXSID9047704","DTXSID","CSSc1ccoc1C"
"Reactivity","Tox21_MSTI","","DTXSID6020197","DTXSID","CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12"
"Reactivity","Tox21_MSTI","","DTXSID9021639","DTXSID","CCCCCCCCC=O"
"Reactivity","Tox21_MSTI","","DTXSID2048167","DTXSID","CC/C(=C\C(=N/O)C(N)=O)C(C)[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID1041188","DTXSID","CC(=Cc1ccccc1)[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID4020618","DTXSID","N#Cc1ccc(C2CCCc3cncn32)cc1"
"Reactivity","Tox21_MSTI","","DTXSID8047133","DTXSID","CC1=NC(C)OC1C"
"Reactivity","Tox21_MSTI","","DTXSID5044603","DTXSID","N#CCCN(CCO)CCO"
"Reactivity","Tox21_MSTI","","DTXSID4047202","DTXSID","C=C/C(C)=C/C/C=C(\C)CCC=C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID3037094","DTXSID","CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID8034538","DTXSID","CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O"
"Reactivity","Tox21_MSTI","","DTXSID3022085","DTXSID","COC(=O)c1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID9047546","DTXSID","C=CC=CC=CCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID6051695","DTXSID","Cl[Eu](Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID6052536","DTXSID","CCCCOP(=O)(CCCC)OCCCC"
"Reactivity","Tox21_MSTI","","DTXSID4051619","DTXSID","O=C(Cl)c1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5044154","DTXSID","N#CCCOCCC#N"
"Reactivity","Tox21_MSTI","","DTXSID5052042","DTXSID","Nc1ccc(F)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID3044889","DTXSID","CC(C)(C)C1=CC(=O)C(C(C)(C)C)=CC1=O"
"Reactivity","Tox21_MSTI","","DTXSID8051704","DTXSID","CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[CH2-]C(=O)CC(C)=O"
"Reactivity","Tox21_MSTI","","DTXSID2052574","DTXSID","Oc1cccc2c(O)cccc12"
"Reactivity","Tox21_MSTI","","DTXSID0051996","DTXSID","CSc1ccc(O)cc1C"
"Reactivity","Tox21_MSTI","","DTXSID3025170","DTXSID","CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID3044415","DTXSID","O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)c1"
"Reactivity","Tox21_MSTI","","DTXSID2037502","DTXSID","CC(C)(C)C(O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1"
"Reactivity","Tox21_MSTI","","DTXSID4052502","DTXSID","Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1"
"Reactivity","Tox21_MSTI","","DTXSID5051999","DTXSID","CCN(CCC#N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5041560","DTXSID","CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC"
"Reactivity","Tox21_MSTI","","DTXSID2044422","DTXSID","CO[Si](CCCNCCNCCN)(OC)OC"
"Reactivity","Tox21_MSTI","","DTXSID0021836","DTXSID","O=[N+]([O-])c1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID9047049","DTXSID","C=CC(=C)CC/C=C(\C)CCC=C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID4040264","DTXSID","[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID9043855","DTXSID","Nc1cc([N+](=O)[O-])cc(Cl)c1O"
"Reactivity","Tox21_MSTI","","DTXSID8041745","DTXSID","CCN(CC)c1ccc(N=Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0035790","DTXSID","COc1ccc([N+](=O)[O-])cc1[O-]"
"Reactivity","Tox21_MSTI","","DTXSID0051493","DTXSID","Nc1cccnc1N"
"Reactivity","Tox21_MSTI","","DTXSID3032331","DTXSID","O=S(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl"
"Reactivity","Tox21_MSTI","","DTXSID8048494","DTXSID","O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O"
"Reactivity","Tox21_MSTI","","DTXSID5051650","DTXSID","CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6051724","DTXSID","Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID4034869","DTXSID","OC(Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1"
"Reactivity","Tox21_MSTI","","DTXSID2043903","DTXSID","Oc1cc2ccccc2cc1O"
"Reactivity","Tox21_MSTI","","DTXSID7052652","DTXSID","CC(C)=CCCC(C)CCOC(=O)C(C)C"
"Reactivity","Tox21_MSTI","","DTXSID6038827","DTXSID","Nc1cc([N+](=O)[O-])ccc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID5038919","DTXSID","O=C=NCc1cccc(CN=C=O)c1"
"Reactivity","Tox21_MSTI","","DTXSID8021141","DTXSID","Nc1ccc(N)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7052654","DTXSID","SCc1ccco1"
"Reactivity","Tox21_MSTI","","DTXSID5052838","DTXSID","CCc1cccc(CC)c1NC(=O)C(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID8040779","DTXSID","CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC"
"Reactivity","Tox21_MSTI","","DTXSID0021963","DTXSID","CCN(CC)c1ccc(C=O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID6052328","DTXSID","CC(C)c1ccccc1N"
"Reactivity","Tox21_MSTI","","DTXSID8022080","DTXSID","Oc1c(I)cc(I)cc1I"
"Reactivity","Tox21_MSTI","","DTXSID9044611","DTXSID","Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID4021973","DTXSID","Nc1ccc([N+](=O)[O-])cc1Cl"
"Reactivity","Tox21_MSTI","","DTXSID2025210","DTXSID","Nc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID4035839","DTXSID","CCC1(C)C(=O)N(Cl)C(=O)N1Cl"
"Reactivity","Tox21_MSTI","","DTXSID0051863","DTXSID","CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[CH2-]C(=O)CC(C)=O.[Cr+3]"
"Reactivity","Tox21_MSTI","","DTXSID7052571","DTXSID","O=C1c2ccccc2C(=O)c2c(Cl)cccc21"
"Reactivity","Tox21_MSTI","","DTXSID5052620","DTXSID","COc1ccc(OC)c(C=O)c1"
"Reactivity","Tox21_MSTI","","DTXSID8051914","DTXSID","Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9044661","DTXSID","CCC(C)c1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1O"
"Reactivity","Tox21_MSTI","","DTXSID2047727","DTXSID","CC=Cc1ccc(OCC)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID5022271","DTXSID","CCN(CC)c1ccc(C=O)c(O)c1"
"Reactivity","Tox21_MSTI","","DTXSID9037616","DTXSID","CC(C)(C)c1n[nH]c(=O)n(N)c1=O"
"Reactivity","Tox21_MSTI","","DTXSID2052607","DTXSID","COc1cccc(OC)c1O"
"Reactivity","Tox21_MSTI","","DTXSID7052284","DTXSID","ClCc1ccccc1CCl"
"Reactivity","Tox21_MSTI","","DTXSID5040704","DTXSID","O=C1C=CC(=O)c2ccccc21"
"Reactivity","Tox21_MSTI","","DTXSID2032342","DTXSID","Cc1ccc2nc3sc(=O)sc3nc2c1"
"Reactivity","Tox21_MSTI","","DTXSID1025512","DTXSID","CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5044233","DTXSID","CC(C)(C)c1cc(CCC(=O)NCCCCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O"
"Reactivity","Tox21_MSTI","","DTXSID5044605","DTXSID","CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O"
"Reactivity","Tox21_MSTI","","DTXSID7052319","DTXSID","Nc1ccc(Cl)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID9051662","DTXSID","Cn1[nH]nnc1=S"
"Reactivity","Tox21_MSTI","","DTXSID7052735","DTXSID","BrCC(Br)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID6034762","DTXSID","Cc1cc(C)[nH]c(=O)n1.O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID6044480","DTXSID","CC(C)=NNC(N)=S"
"Reactivity","Tox21_MSTI","","DTXSID8034372","DTXSID","CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12"
"Reactivity","Tox21_MSTI","","DTXSID4052554","DTXSID","O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O"
"Reactivity","Tox21_MSTI","","DTXSID7052288","DTXSID","O=C1Cc2ccccc2C1"
"Reactivity","Tox21_MSTI","","DTXSID7052529","DTXSID","C=Cc1ccc(O)c(OC)c1"
"Reactivity","Tox21_MSTI","","DTXSID4034788","DTXSID","COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1"
"Reactivity","Tox21_MSTI","","DTXSID3034458","DTXSID","CCSC(C)CC1CC(=O)C(C(CC)=NOC/C=C/Cl)=C(O)C1"
"Reactivity","Tox21_MSTI","","DTXSID0038839","DTXSID","N#Cc1cc([N+](=O)[O-])ccc1N"
"Reactivity","Tox21_MSTI","","DTXSID8034823","DTXSID","CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2"
"Reactivity","Tox21_MSTI","","DTXSID2051631","DTXSID","O=C(Cl)OCCOC(=O)Cl"
"Reactivity","Tox21_MSTI","","DTXSID6021450","DTXSID","CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID7052577","DTXSID","N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O"
"Reactivity","Tox21_MSTI","","DTXSID1034973","DTXSID","CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O"
"Reactivity","Tox21_MSTI","","DTXSID6040371","DTXSID","CN(C)c1ccc(N=NS(=O)(=O)[O-])cc1"
"Reactivity","Tox21_MSTI","","DTXSID9021344","DTXSID","Nc1ccc(Sc2ccc(N)cc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID0026098","DTXSID","O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl"
"Reactivity","Tox21_MSTI","","DTXSID3025881","DTXSID","Nc1ccccc1N"
"Reactivity","Tox21_MSTI","","DTXSID9022312","DTXSID","CCCCCCCCc1ccc(O)cc1"
"Reactivity","Tox21_MSTI","","DTXSID1020807","DTXSID","Sc1nc2ccccc2s1"
"Reactivity","Tox21_MSTI","","DTXSID1025221","DTXSID","CC(C)C(C)(C)C(C)(C)C(C)(C)S"
"Reactivity","Tox21_MSTI","","DTXSID6024460","DTXSID","Nc1ccc(N=Nc2ccccc2)cc1"
"Reactivity","Tox21_MSTI","","DTXSID5025730","DTXSID","O=[N+]([O-])c1c2ccccc2cc2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID4020957","DTXSID","Nc1ccc(N)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID6020064","DTXSID","Nc1ccc(O)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID9020295","DTXSID","Nc1ccc(Cl)cc1"
"Reactivity","Tox21_MSTI","","DTXSID9024065","DTXSID","O=[N+]([O-])c1cccc([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID9024489","DTXSID","Cc1ccc(N)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID4027236","DTXSID","Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID1020063","DTXSID","Nc1ccc([N+](=O)[O-])cc1O"
"Reactivity","Tox21_MSTI","","DTXSID3020916","DTXSID","Nc1cccc2c(N)cccc12"
"Reactivity","Tox21_MSTI","","DTXSID3024657","DTXSID","OCCCBr"
"Reactivity","Tox21_MSTI","","DTXSID3032751","DTXSID","N=C1NC(=N)c2cc3ccccc3cc21"
"Reactivity","Tox21_MSTI","","DTXSID3024491","DTXSID","Nc1nc2ccc([N+](=O)[O-])cc2s1"
"Reactivity","Tox21_MSTI","","DTXSID7032424","DTXSID","CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID2026232","DTXSID","CCCC(=O)c1cc(O)c(O)cc1O"
"Reactivity","Tox21_MSTI","","DTXSID7031458","DTXSID","OCc1c[nH]c2ccccc12"
"Reactivity","Tox21_MSTI","","DTXSID9025164","DTXSID","O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1"
"Reactivity","Tox21_MSTI","","DTXSID7025421","DTXSID","O=C(NO)c1ccccc1"
"Reactivity","Tox21_MSTI","","DTXSID0021339","DTXSID","S=P(N1CC1)(N1CC1)N1CC1"
"Reactivity","Tox21_MSTI","","DTXSID5037579","DTXSID","CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1"
"Reactivity","Tox21_MSTI","","DTXSID1022217","DTXSID","COc1cc(OC)c(OC)cc1C=O"
"Reactivity","Tox21_MSTI","","DTXSID8035180","DTXSID","C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O"
"Reactivity","Tox21_MSTI","","DTXSID8024238","DTXSID","CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]"
"Reactivity","Tox21_MSTI","","DTXSID3031864","DTXSID","O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
"Reactivity","Tox21_MSTI","","DTXSID5020607","DTXSID","CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC"
"Reactivity","Tox21_MSTI","","DTXSID0032520","DTXSID","CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1"