Datasets:

liuganghuggingface
/

moldata-opera_cerapp

CERAPP_ID stringlengths 5 5	CASRN stringlengths 7 857	CHEMICAL NAME stringlengths 1 7.02k	Original_SMILES_all stringlengths 2 13.1k	SOURCE stringclasses 428 values	Canonical_QSARr stringlengths 1 159	InChI_Code_QSARr stringlengths 10 393	InChI Key_QSARr stringlengths 27 27	Salt_Solvent_ID stringclasses 150 values	Salt_Solvent stringclasses 485 values	literature_sources_binding stringclasses 45 values	Observed_class_binding stringclasses 3 values	Observed_POTENCY_LEVEL_binding stringclasses 7 values	nbr_yes_binding stringclasses 22 values	yes_score_binding stringlengths 3 18	nbr_no_binding stringclasses 21 values	no_score_binding stringlengths 3 19	active_concordance_binding stringclasses 119 values	inactive_concordance_binding stringclasses 119 values	consensus_binding stringclasses 2 values	concordance_binding stringclasses 67 values	Potency_binding stringclasses 5 values	Potency_class_binding stringclasses 6 values	literature_sources_agonist stringclasses 24 values	Observed_class_agonist stringclasses 3 values	Observed_POTENCY_LEVEL_agonist stringclasses 7 values	nbr_yes_agonist stringclasses 12 values	yes_score_agonist stringlengths 3 18	nbr_no_agonist stringclasses 12 values	no_score_agonist stringlengths 3 19	active_concordance_agonist stringclasses 41 values	inactive_concordance_agonist stringclasses 41 values	consensus_agonist stringclasses 2 values	concordance_agonist stringclasses 22 values	Potency_agonist stringclasses 5 values	Potency_class_agonist stringclasses 6 values	literature_sources_antagonist stringclasses 18 values	Observed_class_antagonist stringclasses 3 values	Observed_POTENCY_LEVEL_antagonist stringclasses 7 values	nbr_yes_antagonist stringclasses 9 values	yes_score_antagonist stringclasses 267 values	nbr_no_antagonist stringclasses 9 values	no_score_antagonist stringclasses 276 values	active_concordance_antagonist stringclasses 23 values	inactive_concordance_antagonist stringclasses 23 values	consensus_antagonist stringclasses 2 values	concordance_antagonist stringclasses 12 values	Potency_antagonist stringclasses 5 values	Potency_class_antagonist stringclasses 6 values	source_sdf_record stringlengths 1 5	SMILES_original stringlengths 1 159	SMILES_canonical stringlengths 1 142	structure_key stringlengths 5 146	structure_status stringclasses 1 value	source_dataset stringclasses 1 value	source_table stringclasses 1 value	source_row_first int64 1 32.5k	observation_count int64 1 1
10002	50-02-2\|378-44-9\|1249-18-9	Dexamethasone\|Betamethasone\|(11beta)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione	[C@]12([C@](C(=O)CO)(O)[C@H](C)C[C@@]1([H])[C@@]1(CCC3[C@@](C)([C@@]1(F)[C@@H](O)C2)C=CC(=O)C=3)[H])C\|[C@]12([C@](C(=O)CO)(O)[C@@H](C)C[C@@]1([H])[C@@]1(CCC3[C@@](C)([C@@]1(F)[C@@H](O)C2)C=CC(=O)C=3)[H])C\|[C@]12([C@](C(=O)CO)(O)C(C)C[C@@]1([H])[C@@]1(CCC3[C@@](C)([C@@]1(F)[C@@H](O)C2)C=CC(=O)C=3)[H])C	EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3	UREBDLICKHMUKA-UHFFFAOYSA-N	0					11	0.425022080374614	9	0.330071783199138	0.55	0.45	1	0.55	2	VeryWeak	7.0	0.0	1.0	8	0.679725552086314	2	0.160196937984402	0.8	0.2	1	0.8	4	Moderate	6.0	0.0	1.0	5	0.504274003747345	2	0.18873929623872	0.714285714285714	0.285714285714286	1	0.7142857142857143	3	Weak	2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	["CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	2	1
10025	50-36-2\|53-21-4\|21030-42-2	Cocaine\|(-)-Cocaine hydrochloride\|Allococaine	C1(C=CC=CC=1)C(O[C@H]1CC2[N@](C)C(CC2)[C@H]1C(OC)=O)=O\|C1C[C@@H]2[C@H]([C@H](C[C@H]1N2C)OC(=O)C1C=CC=CC=1)C(=O)OC.Cl\|[C@@H]12[C@@H](C(OC)=O)[C@H](OC(C3C=CC=CC=3)=O)C[C@@H](N1C)CC2	EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX	COC(=O)C1C2CCC(CC1OC(=O)C1C=CC=CC=1)N2C	InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3	ZPUCINDJVBIVPJ-UHFFFAOYSA-N	0		4.0	0.0	1.0	1	0.0353658569399661	18	0.72468346119682	0.0526315789473684	0.947368421052632	0	0.9473684210526315	1	Inactive	2.0	0.0	1.0	0	0.0	8	0.837978159977963	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	25	COC(=O)C1C2CCC(CC1OC(=O)C1C=CC=CC=1)N2C	COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C	["COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	25	1
10031	50-47-5\|58-28-6	Desipramine\|Desipramine hydrochloride	N1(CCCNC)C2=C(C=CC=C2)CCC2=C1C=CC=C2\|N1(C2=C(C=CC=C2)CCC2=C1C=CC=C2)CCCNC.Cl	EPA DSSTOX\|EPA DSSTOX	CNCCCN1C2C=CC=CC=2CCC2C=CC=CC1=2	InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3	HCYAFALTSJYZDH-UHFFFAOYSA-N	0		4.0	0.0	1.0	6	0.253482314953507	12	0.501629124313	0.333333333333333	0.666666666666667	0	0.6666666666666666	1	Suspicious	2.0	0.0	1.0	2	0.190368384251841	7	0.648272198353763	0.222222222222222	0.777777777777778	0	0.7777777777777778	1	Suspicious	2.0	0.0	1.0	2	0.18350516600008	6	0.520705257442214	0.25	0.75	0	0.75	1	Suspicious	31	CNCCCN1C2C=CC=CC=2CCC2C=CC=CC1=2	CNCCCN1c2ccccc2CCc2ccccc21	["CNCCCN1c2ccccc2CCc2ccccc21"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	31	1
10063	51-17-2	Benzimidazole	C12N=CNC=1C=CC=C2	EPA DSSTOX	C1NC2C=CC=CC=2N=1	InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)	HYZJCKYKOHLVJF-UHFFFAOYSA-N	0		8.0	0.0	1.0	0	0.0	17	0.754427804270118	0.0	1.0	0	1.0	1	Inactive	4.0	0.0	1.0	0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive	4.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	60	C1NC2C=CC=CC=2N=1	c1ccc2[nH]cnc2c1	["c1ccc2[nH]cnc2c1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	60	1
10070	51-34-3\|55-16-3\|114-49-8\|138-12-5\|6533-68-2	Scopolamine\|Scopolamine hydrochloride\|Scopolamine hydrobromide\|(-)-Scopolamine\|Scopolamine hydrobromide trihydrate	C1[C@H]2N(C)[C@H]([C@@H]3O[C@@H]32)C[C@@H]1OC([C@H](CO)C1C=CC=CC=1)=O\|C1[C@H]2N(C)[C@H]([C@@H]3O[C@@H]32)C[C@@H]1OC([C@H](CO)C1C=CC=CC=1)=O.Cl\|C1[C@H]2N(C)[C@H]([C@@H]3O[C@@H]32)C[C@@H]1OC([C@H](CO)C1C=CC=CC=1)=O.Br\|C1[C@H]2N(C)[C@H]([C@@H]3O[C@@H]32)C[C@@H]1OC(C(CO)C1C=CC=CC=1)=O\|Br.O.O.O.C1[C@H]2N(C)[C@H]([C@@H]3O[C@...	EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX	CN1C2CC(CC1C1OC12)OC(=O)C(CO)C1C=CC=CC=1	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3	STECJAGHUSJQJN-UHFFFAOYSA-N	0		20.0	0.0	1.0	0	0.0	19	0.760049318136786	0.0	1.0	0	1.0	1	Inactive	10.0	0.0	1.0	0	0.0	8	0.837978159977963	0.0	1.0	0	1.0	1	Inactive	10.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	66	CN1C2CC(CC1C1OC12)OC(=O)C(CO)C1C=CC=CC=1	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12	["CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	66	1
10099	52-24-4	Thiotepa	S=P(N1CC1)(N1CC1)N1CC1	EPA DSSTOX	S=P(N1CC1)(N1CC1)N1CC1	InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2	FOCVUCIESVLUNU-UHFFFAOYSA-N	0		8.0	0.0	1.0	2	0.0940765313450503	15	0.660284811406808	0.117647058823529	0.882352941176471	0	0.8823529411764706	1	Inactive	4.0	0.0	1.0	1	0.0919748027964772	8	0.746665779809127	0.111111111111111	0.888888888888889	0	0.8888888888888888	1	Inactive	4.0	0.0	1.0	1	0.0803377872784944	7	0.6238726361638	0.125	0.875	0	0.875	1	Inactive	93	S=P(N1CC1)(N1CC1)N1CC1	S=P(N1CC1)(N1CC1)N1CC1	["S=P(N1CC1)(N1CC1)N1CC1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	93	1
10150	54-47-7\|41468-25-1	Pyridoxal phosphate\|Pyridoxal phosphate hydrate	P(OCC1=C(C=O)C(O)=C(C)N=C1)(=O)(O)O\|P(OCC1=C(C=O)C(O)=C(C)N=C1)(=O)(O)O.O	EPA DSSTOX\|EPA DSSTOX	CC1N=CC(COP(O)(O)=O)=C(C=O)C=1O	InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)	NGVDGCNFYWLIFO-UHFFFAOYSA-N	0		4.0	0.0	1.0	2	0.0891777761400874	15	0.663514968903883	0.117647058823529	0.882352941176471	0	0.8823529411764706	1	Inactive	2.0	0.0	1.0	0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	140	CC1N=CC(COP(O)(O)=O)=C(C=O)C=1O	Cc1ncc(COP(=O)(O)O)c(C=O)c1O	["Cc1ncc(COP(=O)(O)O)c(C=O)c1O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	140	1
10166	55-22-1	Isonicotinic acid	OC(=O)C1=CC=NC=C1	EPA DSSTOX	OC(=O)C1C=CN=CC=1	InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)	TWBYWOBDOCUKOW-UHFFFAOYSA-N	0		4.0	0.0	1.0	0	0.0	18	0.755174208478197	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	153	OC(=O)C1C=CN=CC=1	O=C(O)c1ccncc1	["O=C(O)c1ccncc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	153	1
10181	55-98-1\|134-63-4	Busulfan\|Lobeline hydrochloride	O(S(=O)(=O)C)CCCCOS(=O)(C)=O\|CS(OCCCCOS(C)(=O)=O)(=O)=O	EPA DSSTOX\|?	CS(=O)(=O)OCCCCOS(C)(=O)=O	InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3	COVZYZSDYWQREU-UHFFFAOYSA-N	0		1.0	1.0	3.0	7	0.28693702700708	12	0.473052825560738	0.368421052631579	0.631578947368421	1	0.631578947368421	2	VeryWeak	6.0	0.0	NaN	4	0.350195204453466	6	0.491473636929313	0.4	0.6	0	0.6	1	Suspicious	6.0	0.0	1.0	4	0.359316835752635	4	0.344893587689659	0.5	0.5	1	0.5	2	VeryWeak	164	CS(=O)(=O)OCCCCOS(C)(=O)=O	CS(=O)(=O)OCCCCOS(C)(=O)=O	["CS(=O)(=O)OCCCCOS(C)(=O)=O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	164	1
10209	56-75-7\|31342-36-6\|15318-45-3	Chloramphenicol\|CLORAMFENICOL PANTOTENATE\|Thiamphenicol	O[C@@H]([C@@H](CO)NC(=O)C(Cl)Cl)C1=CC=C([N+]([O-])=O)C=C1\|[Ca+2].ClC(Cl)(C(=O)N(C(C(O[H])(C1=C([H])C([H])=C([N+]([O-])=O)C([H])=C1[H])[H])(C(O[H])([H])[H])[H])[H])[H].O(C(C(C(O[H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(=O)N(C(C(C([O-])=O)([H])[H])([H])[H])[H])[H])[H]\|C1C([C@@H](O)[C@H](NC(C(Cl)Cl)=O)CO)=CC=C([N+]([...	EPA DSSTOX\|PUBCHEM\|?	[O-][N+](=O)C1C=CC(=CC=1)C(O)C(CO)NC(=O)C(Cl)Cl	InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)	WIIZWVCIJKGZOK-UHFFFAOYSA-N	0		8.0	0.0	1.0	2	0.0826032468663078	16	0.672570961611889	0.111111111111111	0.888888888888889	0	0.8888888888888888	1	Inactive	4.0	0.0	1.0	0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive	4.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	188	[O-][N+](=O)C1C=CC(=CC=1)C(O)C(CO)NC(=O)C(Cl)Cl	O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl	["O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	188	1
10214	56-87-1\|657-27-2\|70-53-1\|70-54-2\|923-27-3\|6150-68-1\|22834-80-6\|25104-18-1\|39665-12-8\|52315-76-1\|57282-49-2\|97635-56-8\|97635-57-9\|147245-92-9\|26714-32-9	Lysine\|L-Lysine, monohydrochloride\|DL-lysine monohydrochloride\|DL-lysine\|D-Lysine\|calcium di(L-lysinate)\|DL-lysine hydrochloride\|Polylysine\|L-Lysine, hydrate (1:1)\|L-lysine acetate\|L-lysine monoacetate\|5-oxo-DL-proline, compound with DL-lysine (1:1)\|5-oxo-L-proline, compound with DL-lysine (1:1)\|Glatiramer Acetate\|(2S)...	C(=O)([C@@H](N)CCCCN)O\|Cl.C(=O)([C@@H](N)CCCCN)O\|NCCCCC(N)C(=O)O.Cl\|O(C(=O)C(N([H])[H])(C(C(C(C(N([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H]\|O(C(=O)[C@](N([H])[H])(C(C(C(C(N([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H]\|[Ca+2].[O-]C(=O)[C@@](N([H])[H])(C(C(C(C(N([H])[H])([H])[H])([H])[H])([H])[H])([H])[H...	EPA DSSTOX\|EPA DSSTOX\|EPA TSCA HPV\|PUBCHEM\|PUBCHEM\|PUBCHEM\|PUBCHEM\|PUBCHEM\|PUBCHEM\|PUBCHEM\|EPA TSCA HPV\|PUBCHEM\|PUBCHEM\|PUBCHEM\|?	NCCCCC(N)C(O)=O	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)	KDXKERNSBIXSRK-UHFFFAOYSA-N	0		4.0	0.0	1.0	0	0.0	19	0.757334999666168	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	10	0.841668841382779	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	8	0.704210423442295	0.0	1.0	0	1.0	1	Inactive	193	NCCCCC(N)C(O)=O	NCCCCC(N)C(=O)O	["NCCCCC(N)C(=O)O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	193	1
10222	57-08-9	Acexamic acid	C(=O)(NCCCCCC(=O)O)C	EPA DSSTOX	CC(=O)NCCCCCC(O)=O	InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)	WDSCBUNMANHPFH-UHFFFAOYSA-N	0		4.0	0.0	1.0	0	0.0	18	0.755111439266508	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	10	0.841668841382779	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	8	0.704210423442295	0.0	1.0	0	1.0	1	Inactive	200	CC(=O)NCCCCCC(O)=O	CC(=O)NCCCCCC(=O)O	["CC(=O)NCCCCCC(=O)O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	200	1
10230	57-22-7\|2068-78-2	Vincristine\|Vincristine sulfate	[C@@H]12C[C@](CC)(O)C[N@@](CCC3=C([C@](C1)(C1=CC4=C(N([C@]5([C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6([C@]7([H])N(CC=C6)CC[C@]574)CC)[H])C=O)C=C1OC)C(=O)OC)NC1C=CC=CC3=1)C2\|[C@@H]12C[C@](CC)(O)C[N@@](CCC3=C([C@](C1)(C1=CC4=C(N([C@]5([C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]6([C@]7([H])N(CC=C6)CC[C@]574)CC)[H])C=O)C=C1OC)C(=O)OC)N...	EPA DSSTOX\|EPA DSSTOX	CC(=O)OC1C2(CC)C=CCN3CCC4(C(N(C=O)C5C=C(OC)C(=CC4=5)C4(CC5CC(O)(CN(C5)CCC5=C4NC4C=CC=CC5=4)CC)C(=O)OC)C1(O)C(=O)OC)C23	InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3	OGWKCGZFUXNPDA-UHFFFAOYSA-N	0		4.0	0.0	1.0	3	0.130093125532296	15	0.62788342767542	0.166666666666667	0.833333333333333	0	0.8333333333333334	1	Inactive	2.0	0.0	1.0	0	0.0	10	0.839922490070717	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	208	CC(=O)OC1C2(CC)C=CCN3CCC4(C(N(C=O)C5C=C(OC)C(=CC4=5)C4(CC5CC(O)(CN(C5)CCC5=C4NC4C=CC=CC5=4)CC)C(=O)OC)C1(O)C(=O)OC)C23	CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1	["CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	208	1
10306	59-30-3	Folic acid	N1C(=O)C2=C(N=CC(=N2)CNC2=CC=C(C(N[C@H](C(=O)O)CCC(=O)O)=O)C=C2)NC=1N	EPA DSSTOX	NC1NC2N=CC(CNC3C=CC(=CC=3)C(=O)NC(CCC(O)=O)C(O)=O)=NC=2C(=O)N=1	InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)	OVBPIULPVIDEAO-UHFFFAOYSA-N	0					0	0.0	17	0.75269274504397	0.0	1.0	0	1.0	1	Inactive				0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive	4.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	277	NC1NC2N=CC(CNC3C=CC(=CC=3)C(=O)NC(CCC(O)=O)C(O)=O)=NC=2C(=O)N=1	Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1	["Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	277	1
10329	59-96-1\|63-92-3	Phenoxybenzamine\|Phenoxybenzamine hydrochloride	C1=CC=CC(OCC(C)N(CCCl)CC2=CC=CC=C2)=C1\|C1(CN(C(COC2=CC=CC=C2)C)CCCl)C=CC=CC=1.Cl	EPA DSSTOX\|EPA DSSTOX	CC(COC1C=CC=CC=1)N(CCCl)CC1C=CC=CC=1	InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3	QZVCTJOXCFMACW-UHFFFAOYSA-N	0		4.0	1.0	3.0	4	0.15416097335771	15	0.605888344779076	0.210526315789474	0.789473684210526	0	0.7894736842105263	1	Suspicious				1	0.101507318358065	8	0.735192873900803	0.111111111111111	0.888888888888889	0	0.8888888888888888	1	Inactive				1	0.11010595127862	6	0.582907348707445	0.142857142857143	0.857142857142857	0	0.8571428571428571	1	Inactive	297	CC(COC1C=CC=CC=1)N(CCCl)CC1C=CC=CC=1	CC(COc1ccccc1)N(CCCl)Cc1ccccc1	["CC(COc1ccccc1)N(CCCl)Cc1ccccc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	297	1
10352	60-35-5	Acetamide	CC(=O)N	EPA DSSTOX	CC(N)=O	InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)	DLFVBJFMPXGRIB-UHFFFAOYSA-N	0		1.0	1.0	NaN	1	0.0426769549995218	16	0.715396879178284	0.0588235294117647	0.941176470588235	0	0.9411764705882353	1	Inactive				0	0.0	8	0.847219618688959	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	6	0.722599624850012	0.0	1.0	0	1.0	1	Inactive	315	CC(N)=O	CC(N)=O	["CC(N)=O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	315	1
10459	66-79-5\|1173-88-2\|7240-38-2	Oxacillin\|Oxacillin sodium salt\|OXACILLIN SODIUM	[C@@]1([C@]2(SC([C@H](C(=O)O)N2C1=O)(C)C)[H])([H])NC(C1C(C2C=CC=CC=2)=NOC=1C)=O\|[Na+].CC1=C(C(N[C@]2([C@]3(SC([C@H](C(=O)[O-])N3C2=O)(C)C)[H])[H])=O)C(C2C=CC=CC=2)=NO1\|S1[C@@]2([H])N(C(=O)[C@]2(N(C(=O)C2C(C3=C([H])C([H])=C([H])C([H])=C3[H])=NOC=2C([H])([H])[H])[H])[H])[C@](C([O-])=O)([H])C1(C([H])([H])[H])C([H])([H])[H...	EPA DSSTOX\|EPA DSSTOX\|PUBCHEM	CC1ON=C(C=1C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1C=CC=CC=1	InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)	UWYHMGVUTGAWSP-UHFFFAOYSA-N	0		4.0	0.0	1.0	2	0.0776366398250681	16	0.680339913382647	0.111111111111111	0.888888888888889	0	0.8888888888888888	1	Inactive	2.0	0.0	1.0	0	0.0	8	0.837978159977963	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	398	CC1ON=C(C=1C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1C=CC=CC=1	Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O	["Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	398	1
10510	69-27-2\|7701-62-4	Chlorisondamine chloride\|Chlorisondamine	[Cl-].C[N+](C)(C)CC[N+]1(C)CC2C(=C(C(=C(C=2Cl)Cl)Cl)Cl)C1.[Cl-]\|C[N+](C)(C)CC[N+]1(C)CC2C(=C(C(=C(C=2Cl)Cl)Cl)Cl)C1	EPA DSSTOX\|EPA DSSTOX	C[N+](C)(C)CC[N+]1(C)CC2=C(C1)C(Cl)=C(Cl)C(Cl)=C2Cl	InChI=1S/C14H20Cl4N2/c1-19(2,3)5-6-20(4)7-9-10(8-20)12(16)14(18)13(17)11(9)15/h5-8H2,1-4H3/q+2	IXWDUZLHWJKVPX-UHFFFAOYSA-N	170	[Cl-]	4.0	0.0	1.0	1	0.0495753556867271	15	0.706113765561588	0.0625	0.9375	0	0.9375	1	Inactive	2.0	0.0	1.0	1	0.103309556313264	7	0.741727123235618	0.125	0.875	0	0.875	1	Inactive	2.0	0.0	1.0	0	0.0	5	0.710601492292833	0.0	1.0	0	1.0	1	Inactive	443	C[N+](C)(C)CC[N+]1(C)CC2=C(C1)C(Cl)=C(Cl)C(Cl)=C2Cl	C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1	["C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	443	1
10521	70-00-8	Trifluridine	N1([C@@H]2O[C@H](CO)[C@@H](O)C2)C(=O)NC(=O)C(C(F)(F)F)=C1	EPA DSSTOX	OC1CC(OC1CO)N1C=C(C(=O)NC1=O)C(F)(F)F	InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)	VSQQQLOSPVPRAZ-UHFFFAOYSA-N	0		1.0	1.0	3.0	1	0.0403060130551039	17	0.717670540152612	0.0555555555555556	0.944444444444444	0	0.9444444444444444	1	Inactive				0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	450	OC1CC(OC1CO)N1C=C(C(=O)NC1=O)C(F)(F)F	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F	["O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	450	1
10537	71-27-2\|306-40-1\|6101-15-1\|55-94-7\|541-19-5	Succinylcholine chloride\|Succinylcholine\|D02275\|Succinylcholine Bromide\|Succinylcholine Iodide	C[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)C)C.[Cl-].[Cl-]\|C[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)C)C\|[Cl-].[Cl-].O(C(C([N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C(=O)C(C(C(OC(C([N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])=O)([H])[H])([H])[H].O([H])[H].O([H])[H]\|C[N+](CCOC(CC...	EPA DSSTOX\|EPA DSSTOX\|PUBCHEM\|?\|?	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2	AXOIZCJOOAYSMI-UHFFFAOYSA-N	170	[Cl-]	4.0	0.0	1.0	2	0.080625528968508	16	0.682433163976719	0.111111111111111	0.888888888888889	0	0.8888888888888888	1	Inactive	2.0	0.0	1.0	0	0.0	8	0.847219618688959	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	6	0.722599624850012	0.0	1.0	0	1.0	1	Inactive	466	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	["C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	466	1
10561	72-56-0	p,p'-Ethyl-DDD	ClC(C(C1=CC=C(CC)C=C1)C1=CC=C(CC)C=C1)Cl	EPA DSSTOX	CCC1=CC=C(C=C1)C(C(Cl)Cl)C1=CC=C(CC)C=C1	InChI=1S/C18H20Cl2/c1-3-13-5-9-15(10-6-13)17(18(19)20)16-11-7-14(4-2)8-12-16/h5-12,17-18H,3-4H2,1-2H3	QFMDFTQOJHFVNR-UHFFFAOYSA-N	0		8.0	0.0	1.0	14	0.560368977735004	5	0.189845547500977	0.736842105263158	0.263157894736842	1	0.7368421052631579	2	VeryWeak	4.0	0.0	1.0	6	0.515962083120922	4	0.323960406949795	0.6	0.4	1	0.6	2	VeryWeak	4.0	0.0	1.0	4	0.410647812288726	3	0.282365487697339	0.571428571428571	0.428571428571429	1	0.5714285714285714	2	VeryWeak	485	CCC1=CC=C(C=C1)C(C(Cl)Cl)C1=CC=C(CC)C=C1	CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1	["CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	485	1
10589	74-94-2\|124-40-3\|506-59-2\|21249-13-8	Dimethylamine-borane (1:1)\|Dimethylamine\|N-Methylmethanamine hydrochloride\|dimethylammonium sulphate	CNC.B\|CNC\|Cl.CNC\|S(O[H])(O[H])(=O)=O.N(C([H])([H])[H])(C([H])([H])[H])[H]	EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX\|PUBCHEM	CNC	InChI=1S/C2H7N/c1-3-2/h3H,1-2H3	ROSDSFDQCJNGOL-UHFFFAOYSA-N	50	B	8.0	0.0	1.0	1	0.0483672156661247	14	0.706434985277015	0.0666666666666667	0.933333333333333	0	0.9333333333333333	1	Inactive	4.0	0.0	1.0	0	0.0	8	0.847219618688959	0.0	1.0	0	1.0	1	Inactive	4.0	0.0	1.0	0	0.0	6	0.722599624850012	0.0	1.0	0	1.0	1	Inactive	511	CNC	CNC	["CNC"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	511	1
10593	74-98-6\|68475-59-2\|68476-40-4\|68476-49-3\|68920-07-0\|1421-14-3	Propane\|Alkanes, C3-4\|Hydrocarbons, C3-4\|Hydrocarbons, C2-4, C3-rich\|Hydrocarbons, C&lt;10-linear\|Propanidid	C(C)C\|C(C)C\|CCC\|CCC\|CCC\|[CH2-][CH-]C	EPA DSSTOX\|EPA DSSTOX\|EPA TSCA HPV\|EPA TSCA HPV\|EPA TSCA HPV\|?	CCC	InChI=1S/C3H8/c1-3-2/h3H2,1-2H3	ATUOYWHBWRKTHZ-UHFFFAOYSA-N	0					2	0.0883594007432062	15	0.666001942008652	0.117647058823529	0.882352941176471	0	0.8823529411764706	1	Inactive				2	0.163893146431611	8	0.677775694951167	0.2	0.8	0	0.8	1	Suspicious				2	0.162260704804786	6	0.541949718637509	0.25	0.75	0	0.75	1	Suspicious	515	CCC	CCC	["CCC"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	515	1
10595	75-00-3\|68411-72-3\|63512-71-0	Chloroethane\|Chlorinated ethanes\|Formaldehyde, polymer with ammonia and chloroethane	CCCl\|CCCl\|ClC(C([H])([H])[H])([H])[H].O=C([H])[H].N([H])([H])[H]	EPA DSSTOX\|EPA DSSTOX\|PUBCHEM	CCCl	InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3	HRYZWHHZPQKTII-UHFFFAOYSA-N	0					1	0.0529875807494619	15	0.707627063384193	0.0625	0.9375	0	0.9375	1	Inactive				0	0.0	7	0.844119111304904	0.0	1.0	0	1.0	1	Inactive				0	0.0	6	0.722599624850012	0.0	1.0	0	1.0	1	Inactive	517	CCCl	CCCl	["CCCl"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	517	1
10632	75-56-9\|31974-35-3\|26617-87-8\|37280-82-3\|53637-25-5\|67462-10-6\|67711-84-6\|106392-12-5\|178603-71-9\|16033-71-9	1,2-Propylene oxide\|Aziridine, polymer with 2-methyloxirane\|poloxamer-iodone\|Oxirane, methyl-, polymer with oxirane, phosphate\|Oxirane, 2-methyl-, polymer with oxirane\|1,2-Ethanediol, polymer with methyloxirane and oxirane\|Oxirane, methyl-, polymer with oxirane, phosphate\|Poloxamer\|2-Propenoic acid, polymer with 2,5-fu...	CC1CO1\|O1C(C)C1.N1CC1\|II.O1C(C([H])([H])[H])([H])C1([H])[H].O1C([H])([H])C1([H])[H]\|P(O[H])(O[H])(O[H])=O.O1C(C([H])([H])[H])([H])C1([H])[H].O1C([H])([H])C1([H])[H]\|O1C(C([H])([H])[H])([H])C1([H])[H].O1C([H])([H])C1([H])[H]\|O1C(C([H])([H])[H])([H])C1([H])[H].O1C([H])([H])C1([H])[H].O(C(C(O[H])([H])[H])([H])[H])[H]\|[K+]...	EPA DSSTOX\|EPA DSSTOX\|PUBCHEM\|PUBCHEM\|PUBCHEM\|PUBCHEM\|PUBCHEM\|PUBCHEM\|PUBCHEM\|?	CC1CO1	InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3	GOOHAUXETOMSMM-UHFFFAOYSA-N	0					3	0.13147306766505	15	0.628079383377894	0.166666666666667	0.833333333333333	0	0.8333333333333334	1	Inactive				0	0.0	10	0.841668841382779	0.0	1.0	0	1.0	1	Inactive				0	0.0	8	0.704210423442295	0.0	1.0	0	1.0	1	Inactive	551	CC1CO1	CC1CO1	["CC1CO1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	551	1
10672	76-05-1\|2923-15-1\|2966-50-9\|13257-51-7\|16083-14-0\|2923-18-4	Acetic acid, trifluoro-\|mercury(1+) trifluoroacetate\|silver trifluoroacetate\|mercury bis(trifluoroacetate)\|nickel(2+) trifluoroacetate\|Acetic acid, trifluoro-, sodium salt	C(=O)(O)C(F)(F)F\|[Hg+].FC(F)(F)C([O-])=O\|[O-]C(=O)C(F)(F)F.[Ag+]\|[Hg+2].FC(F)(F)C([O-])=O.FC(F)(F)C([O-])=O\|[Ni+2].FC(F)(F)C([O-])=O.FC(F)(F)C([O-])=O\|C([O-])(C(F)(F)F)=O.[Na+]	EPA DSSTOX\|PUBCHEM\|EPA TSCA HPV\|PUBCHEM\|PUBCHEM\|?	OC(=O)C(F)(F)F	InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)	DTQVDTLACAAQTR-UHFFFAOYSA-N	0					1	0.0426769549995218	16	0.715396879178284	0.0588235294117647	0.941176470588235	0	0.9411764705882353	1	Inactive				0	0.0	8	0.847219618688959	0.0	1.0	0	1.0	1	Inactive				0	0.0	6	0.722599624850012	0.0	1.0	0	1.0	1	Inactive	588	OC(=O)C(F)(F)F	O=C(O)C(F)(F)F	["O=C(O)C(F)(F)F"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	588	1
10711	77-21-4	Glutethimide	C1(=O)CCC(C2=CC=CC=C2)(CC)C(=O)N1	EPA DSSTOX	CCC1(CCC(=O)NC1=O)C1C=CC=CC=1	InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)	JMBQKKAJIKAWKF-UHFFFAOYSA-N	0		4.0	0.0	1.0	5	0.213336061082763	13	0.541775378183744	0.277777777777778	0.722222222222222	0	0.7222222222222222	1	Suspicious	2.0	0.0	1.0	2	0.150463472979504	9	0.689824241959941	0.181818181818182	0.818181818181818	0	0.8181818181818182	1	Inactive	2.0	0.0	1.0	2	0.179746703480779	6	0.524463719961515	0.25	0.75	0	0.75	1	Suspicious	623	CCC1(CCC(=O)NC1=O)C1C=CC=CC=1	CCC1(c2ccccc2)CCC(=O)NC1=O	["CCC1(c2ccccc2)CCC(=O)NC1=O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	623	1
10725	77-51-0	Isoaminile	CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1	EPA DSSTOX	CC(C)C(CC(C)N(C)C)(C#N)C1C=CC=CC=1	InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3	WFLSCFISQHLEED-UHFFFAOYSA-N	0					1	0.0405829007547926	16	0.712109844289177	0.0588235294117647	0.941176470588235	0	0.9411764705882353	1	Inactive				0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive				0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	637	CC(C)C(CC(C)N(C)C)(C#N)C1C=CC=CC=1	CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C	["CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	637	1
10762	78-32-0\|1330-78-5\|78-30-8	Tris(4-methylphenyl) phosphate\|Tricresyl phosphate\|TRI-O-CRESYL PHOSPHATE	P(OC1=CC=C(C)C=C1)(OC1=CC=C(C)C=C1)(OC1=CC=C(C)C=C1)=O\|P(OC1=CC=C(C)C=C1)(OC1=CC=C(C)C=C1)(OC1=CC=C(C)C=C1)=O\|P(=O)(OC1=CC=C(C)C=C1)(OC1=CC=C(C)C=C1)OC1=CC=C(C)C=C1	EPA DSSTOX\|EPA DSSTOX\|?	CC1C=CC(=CC=1)OP(=O)(OC1C=CC(C)=CC=1)OC1C=CC(C)=CC=1	InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3	BOSMZFBHAYFUBJ-UHFFFAOYSA-N	0		8.0	0.0	1.0	12	0.500865291360997	6	0.2543089171172	0.666666666666667	0.333333333333333	1	0.6666666666666666	3	Weak	4.0	0.0	1.0	2	0.169714871980813	8	0.670207618089903	0.2	0.8	0	0.8	1	Suspicious	4.0	0.0	1.0	2	0.189736191227528	5	0.503277108758537	0.285714285714286	0.714285714285714	0	0.7142857142857143	1	Suspicious	670	CC1C=CC(=CC=1)OP(=O)(OC1C=CC(C)=CC=1)OC1C=CC(C)=CC=1	Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1	["Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	670	1
10790	78-81-9	Isobutylamine	NCC(C)C	EPA DSSTOX	CC(C)CN	InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3	KDSNLYIMUZNERS-UHFFFAOYSA-N	0					0	0.0	17	0.754361342751858	0.0	1.0	0	1.0	1	Inactive				0	0.0	10	0.841668841382779	0.0	1.0	0	1.0	1	Inactive				0	0.0	8	0.704210423442295	0.0	1.0	0	1.0	1	Inactive	697	CC(C)CN	CC(C)CN	["CC(C)CN"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	697	1
10819	79-16-3	N-Methylacetamide	C(=O)(NC)C	EPA DSSTOX	CNC(C)=O	InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)	OHLUUHNLEMFGTQ-UHFFFAOYSA-N	0		4.0	0.0	1.0	1	0.0381846439469405	18	0.719150355719228	0.0526315789473684	0.947368421052632	0	0.9473684210526315	1	Inactive	2.0	0.0	1.0	0	0.0	10	0.841668841382779	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	8	0.704210423442295	0.0	1.0	0	1.0	1	Inactive	726	CNC(C)=O	CNC(C)=O	["CNC(C)=O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	726	1
10825	79-24-3	Nitroethane	O=[N+](CC)[O-]	EPA DSSTOX	CC[N+]([O-])=O	InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3	MCSAJNNLRCFZED-UHFFFAOYSA-N	0		8.0	0.0	1.0	1	0.0453442646869919	15	0.710274241198173	0.0625	0.9375	0	0.9375	1	Inactive	4.0	0.0	1.0	0	0.0	7	0.844119111304904	0.0	1.0	0	1.0	1	Inactive	4.0	0.0	1.0	0	0.0	6	0.722599624850012	0.0	1.0	0	1.0	1	Inactive	732	CC[N+]([O-])=O	CC[N+](=O)[O-]	["CC[N+](=O)[O-]"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	732	1
10827	79-27-6	1,1,2,2-Tetrabromoethane	C(Br)(Br)C(Br)Br	EPA DSSTOX	BrC(Br)C(Br)Br	InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H	QXSZNDIIPUOQMB-UHFFFAOYSA-N	0		4.0	0.0	1.0	2	0.0951792076157456	14	0.662282798697201	0.125	0.875	0	0.875	1	Inactive	2.0	0.0	1.0	0	0.0	8	0.847219618688959	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	6	0.722599624850012	0.0	1.0	0	1.0	1	Inactive	734	BrC(Br)C(Br)Br	BrC(Br)C(Br)Br	["BrC(Br)C(Br)Br"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	734	1
10832	79-34-5\|25322-20-7	1,1,2,2-Tetrachloroethane\|Tetrachloroethane	ClC(C(Cl)Cl)Cl\|ClC(C(Cl)Cl)Cl	EPA DSSTOX\|EPA DSSTOX	ClC(Cl)C(Cl)Cl	InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H	QPFMBZIOSGYJDE-UHFFFAOYSA-N	0		4.0	0.0	1.0	1	0.0469034756976505	16	0.711170358480155	0.0588235294117647	0.941176470588235	0	0.9411764705882353	1	Inactive	2.0	0.0	1.0	0	0.0	8	0.847219618688959	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	6	0.722599624850012	0.0	1.0	0	1.0	1	Inactive	738	ClC(Cl)C(Cl)Cl	ClC(Cl)C(Cl)Cl	["ClC(Cl)C(Cl)Cl"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	738	1
10854	79-92-5\|5794-04-7\|565-00-4\|5794-03-6	2,2-Dimethyl-3-methylenebicyclo[2.2.1]heptane\|(-)-Camphene\|(+/-)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane\|(1R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane	C1CC2CC1C(C2(C)C)=C\|C1C[C@]2(C[C@@]1(C(C2(C)C)=C)[H])[H]\|C12(C([H])([H])C(C(C1(C([H])([H])[H])C([H])([H])[H])=C([H])[H])([H])C([H])([H])C2([H])[H])[H]\|C1(C2CC(CC2)C1(C)C)=C	EPA DSSTOX\|EPA DSSTOX\|PUBCHEM\|EPA TSCA HPV	CC1(C)C2CC(CC2)C1=C	InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3	CRPUJAZIXJMDBK-UHFFFAOYSA-N	0		12.0	0.0	1.0	3	0.137533624644721	13	0.614210974463526	0.1875	0.8125	0	0.8125	1	Inactive	6.0	0.0	1.0	1	0.0901286932386463	8	0.751287801228137	0.111111111111111	0.888888888888889	0	0.8888888888888888	1	Inactive	6.0	0.0	1.0	1	0.0936261914586188	6	0.599387108527446	0.142857142857143	0.857142857142857	0	0.8571428571428571	1	Inactive	760	CC1(C)C2CC(CC2)C1=C	C=C1C2CCC(C2)C1(C)C	["C=C1C2CCC(C2)C1(C)C"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	760	1
10872	80-18-2	Methyl benzenesulphonate	C1(C=CC=CC=1)S(OC)(=O)=O	EPA DSSTOX	COS(=O)(=O)C1C=CC=CC=1	InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3	CZXGXYBOQYQXQD-UHFFFAOYSA-N	0					2	0.0895652144129377	14	0.662179384695309	0.125	0.875	0	0.875	1	Inactive				1	0.0919748027964772	8	0.749441691670307	0.111111111111111	0.888888888888889	0	0.8888888888888888	1	Inactive				1	0.091814614032565	6	0.6011986859535	0.142857142857143	0.857142857142857	0	0.8571428571428571	1	Inactive	778	COS(=O)(=O)C1C=CC=CC=1	COS(=O)(=O)c1ccccc1	["COS(=O)(=O)c1ccccc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	778	1
10873	80-25-1\|58985-18-5	Dihydro-alpha-terpinyl acetate\|Dihydroterpineol acetate	[C@@H]1(CC[C@@H](C)CC1)C(C)(OC(=O)C)C\|C1(CCC(C)CC1)C(C)(OC(=O)C)C	EPA DSSTOX\|EPA DSSTOX	CC1CCC(CC1)C(C)(C)OC(C)=O	InChI=1S/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3	HBNHCGDYYBMKJN-UHFFFAOYSA-N	0					0	0.0	19	0.760049318136786	0.0	1.0	0	1.0	1	Inactive				0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive				0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	779	CC1CCC(CC1)C(C)(C)OC(C)=O	CC(=O)OC(C)(C)C1CCC(C)CC1	["CC(=O)OC(C)(C)C1CCC(C)CC1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	779	1
10877	80-32-0	Sulfachloropyridazine	S(NC1N=NC(Cl)=CC=1)(C1=CC=C(N)C=C1)(=O)=O	EPA DSSTOX	NC1C=CC(=CC=1)S(=O)(=O)NC1=CC=C(Cl)N=N1	InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)	XOXHILFPRYWFOD-UHFFFAOYSA-N	0		8.0	0.0	1.0	0	0.0	19	0.760049318136786	0.0	1.0	0	1.0	1	Inactive	4.0	0.0	1.0	0	0.0	10	0.839922490070717	0.0	1.0	0	1.0	1	Inactive	4.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	783	NC1C=CC(=CC=1)S(=O)(=O)NC1=CC=C(Cl)N=N1	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	["Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	783	1
10900	81-04-9\|1655-29-4\|55077-30-0\|207569-02-6\|51503-28-7\|85223-03-6\|573-26-2	1,5-Naphthalenedisulfonic acid\|1,5-Naphthalenedisulfonic acid, disodium salt\|Aclatonium napadisilate\|1,5-Naphthalenedisulfonic acid, disodium salt hydrate\|4-chloro-2-methylbenzenediazonium 1,5-naphthalenedisulphonate\|4-methyl-2-nitrobenzenediazonium naphthalene-1,5-disulphonate (1:1)\|o-Acetotoluidide, N-methyl-	S(C1C2C=CC=C(S(=O)(=O)O)C=2C=CC=1)(=O)(=O)O\|S(C1C2C=CC=C(S(=O)(=O)[O-])C=2C=CC=1)(=O)(=O)[O-].[Na+].[Na+]\|C12C(S(=O)(=O)[O-])=CC=CC1=C(S(=O)(=O)[O-])C=CC=2.C[N+](CCOC(C(OC(C)=O)C)=O)(C)C.C[N+](CCOC(C(OC(C)=O)C)=O)(C)C\|S(C1C2C=CC=C(S(=O)(=O)[O-])C=2C=CC=1)(=O)(=O)[O-].[Na+].[Na+].O\|S(C1C2C=CC=C(S(O)(=O)=O)C=2C=CC=1)([O-...	EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX\|EPA TSCA HPV\|PUBCHEM\|?	OS(=O)(=O)C1=CC=CC2C(=CC=CC=21)S(O)(=O)=O	InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)	XTEGVFVZDVNBPF-UHFFFAOYSA-N	0		2.0	1.0	3.0	1	0.042214503865934	15	0.709530095242312	0.0625	0.9375	0	0.9375	1	Inactive				0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive	6.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	805	OS(=O)(=O)C1=CC=CC2C(=CC=CC=21)S(O)(=O)=O	O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12	["O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	805	1
10921	81-64-1\|68442-87-5	1,4-Dihydroxyanthracene-9,10-dione\|Dithionous acid, sodium salt (1:2), reaction products with 1,4-dihydroxy-9,10-anthracenedione, ethanolamine, ethylamine and methylamine	C12C(=O)C3=C(C=CC=C3)C(=O)C=1C(O)=CC=C2O\|S(S([O-])=O)([O-])=O.[Na+].[Na+].O=C1C2C(=C(O[H])C(=C(C=2O[H])[H])[H])C(=O)C2C1=C(C(=C(C=2[H])[H])[H])[H].O(C(C(N([H])[H])([H])[H])([H])[H])[H].N(C(C([H])([H])[H])([H])[H])([H])[H].N(C([H])([H])[H])([H])[H]	EPA DSSTOX\|PUBCHEM	OC1=CC=C(O)C2=C1C(=O)C1C=CC=CC=1C2=O	InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H	GUEIZVNYDFNHJU-UHFFFAOYSA-N	0		7.0	0.0	1.0	10	0.42513553709176	8	0.330038671386437	0.555555555555556	0.444444444444444	1	0.5555555555555556	2	VeryWeak	5.0	0.0	1.0	5	0.429079599455588	5	0.410842890615128	0.5	0.5	1	0.5	2	VeryWeak	2.0	0.0	1.0	4	0.393468333964766	3	0.299544966021299	0.571428571428571	0.428571428571429	1	0.5714285714285714	2	VeryWeak	826	OC1=CC=C(O)C2=C1C(=O)C1C=CC=CC=1C2=O	O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21	["O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	826	1
10933	82-28-0	1-Amino-2-methylanthraquinone	O=C1C2C(=CC=C(C=2N)C)C(=O)C2=C1C=CC=C2	EPA DSSTOX	CC1=CC=C2C(=C1N)C(=O)C1C=CC=CC=1C2=O	InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3	ZLCUIOWQYBYEBG-UHFFFAOYSA-N	0		3.0	1.0	3.0	6	0.27689991760584	11	0.47579282743813	0.352941176470588	0.647058823529412	1	0.6470588235294118	2	VeryWeak				4	0.389105782726073	5	0.45231071174071	0.444444444444444	0.555555555555556	0	0.5555555555555556	1	Suspicious	4.0	0.0	1.0	4	0.410647812288726	3	0.282365487697339	0.571428571428571	0.428571428571429	1	0.5714285714285714	2	VeryWeak	838	CC1=CC=C2C(=C1N)C(=O)C1C=CC=CC=1C2=O	Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O	["Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	838	1
10944	82-93-9\|1620-21-9	Chlorcyclizine\|Chlorcyclizine hydrochloride	CN1CCN(C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)CC1\|CN1CCN(C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)CC1.Cl	EPA DSSTOX\|EPA DSSTOX	CN1CCN(CC1)C(C1C=CC=CC=1)C1C=CC(Cl)=CC=1	InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3	WFNAKBGANONZEQ-UHFFFAOYSA-N	0		3.0	0.0	NaN	3	0.114635105548914	16	0.645414212587872	0.157894736842105	0.842105263157895	1	0.8421052631578947	2	VeryWeak	2.0	0.0	1.0	0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	849	CN1CCN(CC1)C(C1C=CC=CC=1)C1C=CC(Cl)=CC=1	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	["CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	849	1
10947	82-99-5\|548-68-5	Thiphenamil\|S-[2-(diethylamino)ethyl] ?-phenylbenzeneethanethioate hydrochloride	C1=CC=C(C(C(=O)SCCN(CC)CC)C2=CC=CC=C2)C=C1\|Cl[H].S(C(C(N(C(C([H])([H])[H])([H])[H])C(C([H])([H])[H])([H])[H])([H])[H])([H])[H])C(=O)C(C1=C([H])C([H])=C([H])C([H])=C1[H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[H]	EPA DSSTOX\|PUBCHEM	CCN(CCSC(=O)C(C1C=CC=CC=1)C1C=CC=CC=1)CC	InChI=1S/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3	WHLUQAYNVOGZST-UHFFFAOYSA-N	0		8.0	0.0	1.0	6	0.251876850264744	12	0.503297358213453	0.333333333333333	0.666666666666667	0	0.6666666666666666	1	Suspicious	4.0	0.0	1.0	1	0.0965470189308164	8	0.744869475535967	0.111111111111111	0.888888888888889	0	0.8888888888888888	1	Inactive	4.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	852	CCN(CCSC(=O)C(C1C=CC=CC=1)C1C=CC=CC=1)CC	CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1	["CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	852	1
10974	84-04-8	Pipamazine	C1=CC=C2C(N(CCCN3CCC(C(N)=O)CC3)C3=C(S2)C=CC(Cl)=C3)=C1	EPA DSSTOX	NC(=O)C1CCN(CCCN2C3=CC=CC=C3SC3C=CC(Cl)=CC2=3)CC1	InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26)	OSJJYEUEJRVVOD-UHFFFAOYSA-N	0					6	0.227280187217512	14	0.534578127064917	0.3	0.7	0	0.7	1	Suspicious				1	0.0843939963626732	9	0.757274845020105	0.1	0.9	0	0.9	1	Inactive				1	0.097823785954488	7	0.606386637487807	0.125	0.875	0	0.875	1	Inactive	877	NC(=O)C1CCN(CCCN2C3=CC=CC=C3SC3C=CC(Cl)=CC2=3)CC1	NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	["NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	877	1
10991	84-64-0	Butyl cyclohexyl phthalate	CCCCOC(=O)C1=CC=CC=C1C(=O)OC1CCCCC1	EPA DSSTOX	CCCCOC(=O)C1=CC=CC=C1C(=O)OC1CCCCC1	InChI=1S/C18H24O4/c1-2-3-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3	BHKLONWXRPJNAE-UHFFFAOYSA-N	0					9	0.342669394633264	11	0.419188919649166	0.45	0.55	0	0.55	1	Suspicious				4	0.31247191232153	7	0.527815802617915	0.363636363636364	0.636363636363636	0	0.6363636363636364	1	Suspicious				3	0.262361874692879	5	0.441848548749416	0.375	0.625	0	0.625	1	Suspicious	894	CCCCOC(=O)C1=CC=CC=C1C(=O)OC1CCCCC1	CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1	["CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	894	1
10992	84-65-1\|90530-46-4	Anthraquinone\|2-Propenoic acid, 2-methyl-, C10-16-alkyl esters	O=C1C2=C(C=CC=C2)C(=O)C2=C1C=CC=C2\|O=C1C2C(=C(C(=C(C=2[H])[H])[H])[H])C(=O)C2C1=C(C(=C(C=2[H])[H])[H])[H]	EPA DSSTOX\|PUBCHEM	O=C1C2C=CC=CC=2C(=O)C2C=CC=CC1=2	InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H	RZVHIXYEVGDQDX-UHFFFAOYSA-N	0		7.0	0.0	1.0	8	0.32868997262821	11	0.431359345508576	0.421052631578947	0.578947368421053	1	0.5789473684210527	2	VeryWeak	5.0	0.0	1.0	4	0.342187282417853	6	0.497735207652863	0.4	0.6	0	0.6	1	Suspicious	2.0	0.0	1.0	4	0.393468333964766	3	0.299544966021299	0.571428571428571	0.428571428571429	1	0.5714285714285714	2	VeryWeak	895	O=C1C2C=CC=CC=2C(=O)C2C=CC=CC1=2	O=C1c2ccccc2C(=O)c2ccccc21	["O=C1c2ccccc2C(=O)c2ccccc21"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	895	1
10997	84-74-2	Dibutyl phthalate	C1=CC=C(C(=O)OCCCC)C(C(=O)OCCCC)=C1	EPA DSSTOX	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC	InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3	DOIRQSBPFJWKBE-UHFFFAOYSA-N	0					4	0.153482022864532	15	0.603852976801636	0.210526315789474	0.789473684210526	0	0.7894736842105263	1	Suspicious				1	0.0752521113789359	10	0.765035603560509	0.0909090909090909	0.909090909090909	0	0.9090909090909091	1	Inactive	4.0	0.0	1.0	1	0.0803377872784944	7	0.6238726361638	0.125	0.875	0	0.875	1	Inactive	900	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC	CCCCOC(=O)c1ccccc1C(=O)OCCCC	["CCCCOC(=O)c1ccccc1C(=O)OCCCC"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	900	1
11000	84-77-5	Didecyl phthalate	C1(=CC=CC=C1C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC	EPA DSSTOX	CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC	InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3	PGIBJVOPLXHHGS-UHFFFAOYSA-N	0		3.0	0.0	NaN	5	0.194307135831451	14	0.563027863834717	0.263157894736842	0.736842105263158	0	0.7368421052631579	1	Suspicious	2.0	0.0	1.0	2	0.154245126867786	9	0.68604258807166	0.181818181818182	0.818181818181818	0	0.8181818181818182	1	Inactive	2.0	0.0	1.0	1	0.0803377872784944	7	0.6238726361638	0.125	0.875	0	0.875	1	Inactive	903	CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC	["CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	903	1
11008	85-00-7\|2764-72-9\|6385-62-2	Diquat dibromide\|Diquat\|Diquat dibromide monohydrate	[N+]12CC[N+]3=C(C=CC=C3)C=1C=CC=C2.[Br-].[Br-]\|[N+]12CC[N+]3=C(C=CC=C3)C=1C=CC=C2\|C12C=CC=C[N+]=1CC[N+]1C=CC=CC2=1.[Br-].[Br-].O	EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX	C1C[N+]2C=CC=CC=2C2C=CC=C[N+]=21	InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2	SYJFEGQWDCRVNX-UHFFFAOYSA-N	350	[Br-]				0	0.0	14	0.749243098809814	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	5	0.839103664173552	0.0	1.0	0	1.0	1	Inactive				0	0.0	4	0.716889105274857	0.0	1.0	0	1.0	1	Inactive	911	C1C[N+]2C=CC=CC=2C2C=CC=C[N+]=21	c1cc[n+]2c(c1)-c1cccc[n+]1CC2	["c1cc[n+]2c(c1)-c1cccc[n+]1CC2"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	911	1
11009	85-01-8\|1517-22-2	Phenanthrene\|Phenanthrene	C12C3=C(C=CC=C3)C=CC=1C=CC=C2\|C12C3C(=C(C(=C(C=3[2H])[2H])[2H])[2H])C([2H])=C([2H])C1=C([2H])C([2H])=C([2H])C=2[2H]	EPA DSSTOX\|PUBCHEM	C1=CC2C=CC=CC=2C2C=CC=CC=21	InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H	YNPNZTXNASCQKK-UHFFFAOYSA-N	0		8.0	0.0	1.0	5	0.209722835291815	13	0.545451373186382	0.277777777777778	0.722222222222222	0	0.7222222222222222	1	Suspicious	4.0	0.0	1.0	4	0.370531489940229	5	0.46616870231864	0.444444444444444	0.555555555555556	0	0.5555555555555556	1	Suspicious	4.0	0.0	1.0	3	0.283362382686146	4	0.409650917299918	0.428571428571429	0.571428571428571	0	0.5714285714285714	1	Suspicious	912	C1=CC2C=CC=CC=2C2C=CC=CC=21	c1ccc2c(c1)ccc1ccccc12	["c1ccc2c(c1)ccc1ccccc12"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	912	1
11047	86-22-6\|132-21-8\|980-71-2\|2391-03-9	Brompheniramine\|Dexbrompheniramine\|Brompheniramine maleate\|Dexbrompheniramine maleate	C(CCN(C)C)(C1=CC=C(Br)C=C1)C1N=CC=CC=1\|[C@H](CCN(C)C)(C1=CC=C(Br)C=C1)C1N=CC=CC=1\|N(CCC(C1C=CC(Br)=CC=1)C1C=CC=CN=1)(C)C.C(/C=C\C(=O)O)(=O)O\|[C@H](CCN(C)C)(C1=CC=C(Br)C=C1)C1N=CC=CC=1.C(/C=C\C(=O)O)(=O)O	EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX	CN(C)CCC(C1=CC=CC=N1)C1C=CC(Br)=CC=1	InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3	ZDIGNSYAACHWNL-UHFFFAOYSA-N	0		3.0	0.0	NaN	2	0.0824086462743742	16	0.672765562203823	0.111111111111111	0.888888888888889	0	0.8888888888888888	1	Inactive	2.0	0.0	1.0	0	0.0	10	0.839922490070717	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	2	VeryWeak	950	CN(C)CCC(C1=CC=CC=N1)C1C=CC(Br)=CC=1	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1	["CN(C)CCC(c1ccc(Br)cc1)c1ccccn1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	950	1
11051	86-29-3	Diphenylacetonitrile	N#CC(C1=CC=CC=C1)C1=CC=CC=C1	EPA DSSTOX	N#CC(C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H	NEBPTMCRLHKPOB-UHFFFAOYSA-N	0		8.0	0.0	1.0	8	0.348473375898605	10	0.406700832579592	0.444444444444444	0.555555555555556	1	0.5555555555555556	3	Weak	4.0	0.0	1.0	6	0.515962083120922	4	0.323960406949795	0.6	0.4	1	0.6	3	Weak	4.0	0.0	1.0	4	0.410647812288726	3	0.282365487697339	0.571428571428571	0.428571428571429	1	0.5714285714285714	2	VeryWeak	954	N#CC(C1C=CC=CC=1)C1C=CC=CC=1	N#CC(c1ccccc1)c1ccccc1	["N#CC(c1ccccc1)c1ccccc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	954	1
11053	86-34-0	Phensuximide	C1=CC=CC(C2C(=O)N(C)C(=O)C2)=C1	EPA DSSTOX	CN1C(=O)CC(C2C=CC=CC=2)C1=O	InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3	WLWFNJKHKGIJNW-UHFFFAOYSA-N	0		4.0	0.0	1.0	0	0.0	17	0.75269274504397	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	956	CN1C(=O)CC(C2C=CC=CC=2)C1=O	CN1C(=O)CC(c2ccccc2)C1=O	["CN1C(=O)CC(c2ccccc2)C1=O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	956	1
11081	87-20-7	Isoamyl salicylate	C(=O)(C1=C(O)C=CC=C1)OCCC(C)C	EPA DSSTOX	CC(C)CCOC(=O)C1C=CC=CC=1O	InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3	PMGCQNGBLMMXEW-UHFFFAOYSA-N	0					11	0.4424876979771	8	0.314847301689068	0.578947368421053	0.421052631578947	1	0.5789473684210527	2	VeryWeak				6	0.469056439200838	5	0.371231275738607	0.545454545454545	0.454545454545455	1	0.5454545454545454	2	VeryWeak				4	0.359316835752635	4	0.344893587689659	0.5	0.5	1	0.5	2	VeryWeak	982	CC(C)CCOC(=O)C1C=CC=CC=1O	CC(C)CCOC(=O)c1ccccc1O	["CC(C)CCOC(=O)c1ccccc1O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	982	1
11128	88-27-7	2,6-Di-tert-butyl-4-[(dimethylamino)methyl]phenol	C1(O)=C(C(C)(C)C)C=C(CN(C)C)C=C1C(C)(C)C	EPA DSSTOX	CC(C)(C)C1=CC(CN(C)C)=CC(=C1O)C(C)(C)C	InChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9-10,19H,11H2,1-8H3	VMZVBRIIHDRYGK-UHFFFAOYSA-N	0		4.0	0.0	1.0	4	0.168290338715075	14	0.586883869763122	0.222222222222222	0.777777777777778	0	0.7777777777777778	1	Suspicious	2.0	0.0	1.0	1	0.0868923170377348	9	0.753030173032982	0.1	0.9	0	0.9	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	1029	CC(C)(C)C1=CC(CN(C)C)=CC(=C1O)C(C)(C)C	CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	["CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,029	1
11144	88-72-2\|622-42-4	2-Nitrotoluene\|A-NITROTOLUENE	[N+](=O)([O-])C1=CC=CC=C1C\|CC1C([N+]([O-])=O)=CC=CC=1	EPA DSSTOX\|?	CC1=CC=CC=C1[N+]([O-])=O	InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3	PLAZTCDQAHEYBI-UHFFFAOYSA-N	0		3.0	0.0	NaN	1	0.0375240034363858	17	0.717650205041811	0.0555555555555556	0.944444444444444	0	0.9444444444444444	1	Inactive	4.0	0.0	1.0	0	0.0	10	0.839922490070717	0.0	1.0	0	1.0	1	Inactive	4.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	1045	CC1=CC=CC=C1[N+]([O-])=O	Cc1ccccc1[N+](=O)[O-]	["Cc1ccccc1[N+](=O)[O-]"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,045	1
11147	88-75-5\|824-39-5\|26498-36-2	2-Nitrophenol\|Sodium 2-nitrophenolate\|sodium o-nitrophenolate	OC1=C([N+]([O-])=O)C=CC=C1\|C1([O-])=C([N+]([O-])=O)C=CC=C1.[Na+]\|[Na+].[O-]C1=C([N+]([O-])=O)C=CC=C1	EPA DSSTOX\|EPA DSSTOX\|PUBCHEM	[O-][N+](=O)C1C=CC=CC=1O	InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H	IQUPABOKLQSFBK-UHFFFAOYSA-N	0		13.0	0.0	1.0	6	0.235106458720495	14	0.526751855561934	0.3	0.7	1	0.7	2	VeryWeak	7.0	0.0	1.0	5	0.392059814492726	6	0.448227900446719	0.454545454545455	0.545454545454545	0	0.5454545454545454	1	Suspicious	6.0	0.0	1.0	4	0.355558373233334	4	0.34865205020896	0.5	0.5	1	0.5	2	VeryWeak	1048	[O-][N+](=O)C1C=CC=CC=1O	O=[N+]([O-])c1ccccc1O	["O=[N+]([O-])c1ccccc1O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,048	1
11153	88-89-1\|3324-58-1\|131-74-8\|573-83-1\|6477-64-1\|18390-55-1	Picric acid\|Phenol, 2,4,6-trinitro-, sodium salt\|ammonium picrate\|potassium picrate\|lead dipicrate\|lithium picrate	[N+](=O)([O-])C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1O\|[N+](=O)([O-])C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1[O-].[Na+]\|[O-]C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1[N+]([O-])=O.[NH+]\|[N+]([O-])(=O)C1=C([O-])C([N+]([O-])=O)=CC([N+]([O-])=O)=C1.[K+]\|[Pb+2].[O-]C1=C([N+]([O-])=O)C([H])=C([N+]([O-])=O)C([H])=C1[N+]([O-])=O.[...	EPA DSSTOX\|EPA DSSTOX\|EPA TSCA HPV\|EPA TSCA HPV\|PUBCHEM\|PUBCHEM	[O-][N+](=O)C1=CC(=C(O)C(=C1)[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H	OXNIZHLAWKMVMX-UHFFFAOYSA-N	0					2	0.0809317965721094	17	0.676403203094059	0.105263157894737	0.894736842105263	0	0.8947368421052632	1	Inactive				0	0.0	11	0.840287714939445	0.0	1.0	0	1.0	1	Inactive				0	0.0	8	0.704210423442295	0.0	1.0	0	1.0	1	Inactive	1054	[O-][N+](=O)C1=CC(=C(O)C(=C1)[N+]([O-])=O)[N+]([O-])=O	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	["O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,054	1
11158	89-02-1\|885-62-1	2,4-dinitro Benzenesulfonic acid dihydrate\|sodium 2,4-dinitrobenzenesulphonate	C1=CC(S(O)(=O)=O)=C([N+]([O-])=O)C=C1[N+]([O-])=O.O.O\|S(=O)(=O)([O-])C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1.[Na+]	EPA DSSTOX\|EPA TSCA HPV	[O-][N+](=O)C1C=C(C=CC=1S(O)(=O)=O)[N+]([O-])=O	InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)	OVOJUAKDTOOXRF-UHFFFAOYSA-N	80	O	4.0	0.0	1.0	0	0.0	17	0.75269274504397	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	1059	[O-][N+](=O)C1C=C(C=CC=1S(O)(=O)=O)[N+]([O-])=O	O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1	["O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,059	1
11162	89-19-0	Butyl decyl phthalate	C1(C(OCCCC)=O)=CC=CC=C1C(OCCCCCCCCCC)=O	EPA DSSTOX	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC	InChI=1S/C22H34O4/c1-3-5-7-8-9-10-11-14-18-26-22(24)20-16-13-12-15-19(20)21(23)25-17-6-4-2/h12-13,15-16H,3-11,14,17-18H2,1-2H3	NJMAFLHPUNGKOD-UHFFFAOYSA-N	0					6	0.2345023823653	13	0.522832617300868	0.315789473684211	0.684210526315789	0	0.6842105263157895	1	Suspicious				1	0.0752521113789359	10	0.765035603560509	0.0909090909090909	0.909090909090909	0	0.9090909090909091	1	Inactive				1	0.0803377872784944	7	0.6238726361638	0.125	0.875	0	0.875	1	Inactive	1063	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC	["CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,063	1
11163	89-20-3\|56047-23-5	4-Chlorophthalic acid\|Sodium 4-chlorophthalate	C1(=CC=C(Cl)C=C1C(O)=O)C(=O)O\|C1(=CC=C(Cl)C=C1C(O)=O)C(=O)[O-].[Na+]	EPA DSSTOX\|EPA DSSTOX	OC(=O)C1=CC=C(Cl)C=C1C(O)=O	InChI=1S/C8H5ClO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)	DVIPPHSQIBKWSA-UHFFFAOYSA-N	0					3	0.116507943115008	16	0.640827056551161	0.157894736842105	0.842105263157895	0	0.8421052631578947	1	Inactive				1	0.0752521113789359	10	0.765035603560509	0.0909090909090909	0.909090909090909	0	0.9090909090909091	1	Inactive				1	0.0803377872784944	7	0.6238726361638	0.125	0.875	0	0.875	1	Inactive	1064	OC(=O)C1=CC=C(Cl)C=C1C(O)=O	O=C(O)c1ccc(Cl)cc1C(=O)O	["O=C(O)c1ccc(Cl)cc1C(=O)O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,064	1
11186	89-80-5\|491-07-6\|14073-97-3\|1074-95-9\|10458-14-7\|1196-31-2	dl-Menthone\|(2R,5R)-5-Methyl-2-(propan-2-yl)cyclohexanone\|(2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexanone\|(+/-)-menthone\|p-menthan-3-one\|CYCLOHEXANONE, 5-METHYL-2-(1-METHYLETHYL)-, (2R-	C1([C@@H](C(C)C)CC[C@H](C)C1)=O\|C1([C@@H](C(C)C)CC[C@@H](C)C1)=O\|C1([C@H](C(C)C)CC[C@@H](C)C1)=O\|O=C1C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])([H])C1([H])[H]\|O=C1C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])([H])C1([H])[H]\|CC1CC(=O)C(C(C)C)...	EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX\|PUBCHEM\|PUBCHEM\|?	CC(C)C1CCC(C)CC1=O	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3	NFLGAXVYCFJBMK-UHFFFAOYSA-N	0		12.0	0.0	1.0	1	0.0375240034363858	17	0.717650205041811	0.0555555555555556	0.944444444444444	0	0.9444444444444444	1	Inactive	6.0	0.0	1.0	0	0.0	10	0.839922490070717	0.0	1.0	0	1.0	1	Inactive	6.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	1086	CC(C)C1CCC(C)CC1=O	CC1CCC(C(C)C)C(=O)C1	["CC1CCC(C(C)C)C(=O)C1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,086	1
11195	90-02-8	Salicylaldehyde	O=CC1=CC=CC=C1O	EPA DSSTOX	OC1=CC=CC=C1C=O	InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H	SMQUZDBALVYZAC-UHFFFAOYSA-N	0		8.0	0.0	1.0	5	0.207700591416257	13	0.54747361706194	0.277777777777778	0.722222222222222	0	0.7222222222222222	1	Suspicious	4.0	0.0	1.0	3	0.250785463469346	7	0.589137026601371	0.3	0.7	0	0.7	1	Suspicious	4.0	0.0	1.0	2	0.185440805491184	5	0.507572494494881	0.285714285714286	0.714285714285714	0	0.7142857142857143	1	Suspicious	1095	OC1=CC=CC=C1C=O	O=Cc1ccccc1O	["O=Cc1ccccc1O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,095	1
11228	90-89-1\|1642-54-2	Diethylcarbamazine\|Diethylcarbamazine citrate	C1CN(C)CCN1C(=O)N(CC)CC\|CCN(CC)C(=O)N1CCN(C)CC1.OC(=O)CC(O)(CC(O)=O)C(O)=O	EPA DSSTOX\|EPA DSSTOX	CN1CCN(CC1)C(=O)N(CC)CC	InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3	RCKMWOKWVGPNJF-UHFFFAOYSA-N	0		4.0	0.0	1.0	0	0.0	19	0.759989852567817	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	10	0.841668841382779	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	8	0.704210423442295	0.0	1.0	0	1.0	1	Inactive	1125	CN1CCN(CC1)C(=O)N(CC)CC	CCN(CC)C(=O)N1CCN(C)CC1	["CCN(CC)C(=O)N1CCN(C)CC1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,125	1
11235	91-17-8\|493-02-7\|493-01-6	Decalin\|trans-bicyclo[4.4.0]decane\|CIS-BICYCLO[4.4.0]DECANE	C12CCCCC1CCCC2\|C12CCCCC1CCCC2\|C12CCCCC1CCCC2	EPA DSSTOX\|EPA TSCA HPV\|?	C1CCCC2CCCCC21	InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2	NNBZCPXTIHJBJL-UHFFFAOYSA-N	0		4.0	0.0	1.0	7	0.300861299954907	11	0.457115253252809	0.388888888888889	0.611111111111111	0	0.6111111111111112	1	Suspicious	2.0	0.0	1.0	3	0.319062166192337	5	0.518915993785626	0.375	0.625	0	0.625	1	Suspicious	2.0	0.0	1.0	3	0.295546756769803	4	0.397466543216261	0.428571428571429	0.571428571428571	0	0.5714285714285714	1	Suspicious	1132	C1CCCC2CCCCC21	C1CCC2CCCCC2C1	["C1CCC2CCCCC2C1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,132	1
11241	91-25-8\|1008-72-6	2-Formylbenzenesulfonic acid\|Sodium 2-formylbenzenesulfonate	C1(=CC=CC=C1C=O)S(=O)(O)=O\|C1(=CC=CC=C1C=O)S(=O)(=O)[O-].[Na+]	EPA DSSTOX\|EPA DSSTOX	OS(=O)(=O)C1=CC=CC=C1C=O	InChI=1S/C7H6O4S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-5H,(H,9,10,11)	SHHKMWMIKILKQW-UHFFFAOYSA-N	0		4.0	0.0	1.0	2	0.0788850280965216	16	0.676289180381675	0.111111111111111	0.888888888888889	0	0.8888888888888888	1	Inactive	2.0	0.0	1.0	0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	1138	OS(=O)(=O)C1=CC=CC=C1C=O	O=Cc1ccccc1S(=O)(=O)O	["O=Cc1ccccc1S(=O)(=O)O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,138	1
11262	91-79-2\|958-93-0	Thenyldiamine\|Thenyldiamine hydrochloride	S1C=CC(CN(C2=NC=CC=C2)CCN(C)C)=C1\|CN(CCN(C1=CC=CC=N1)CC1=CSC=C1)C.Cl	EPA DSSTOX\|EPA DSSTOX	CN(C)CCN(CC1=CSC=C1)C1C=CC=CN=1	InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3	RCGYDFVCAAKKNG-UHFFFAOYSA-N	0					2	0.0852407758912678	15	0.667451969152702	0.117647058823529	0.882352941176471	0	0.8823529411764706	1	Inactive				0	0.0	8	0.837978159977963	0.0	1.0	0	1.0	1	Inactive				0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	2	VeryWeak	1159	CN(C)CCN(CC1=CSC=C1)C1C=CC=CN=1	CN(C)CCN(Cc1ccsc1)c1ccccn1	["CN(C)CCN(Cc1ccsc1)c1ccccn1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,159	1
11293	92-62-6\|952-23-8\|1811-28-5\|531-73-7\|553-30-0	Proflavin\|Proflavin hydrochloride\|Proflavin hemisulfate\|acridine-3,6-diamine dihydrochloride\|proflavine sulphate	NC1=CC=C2C(N=C3C(=C2)C=CC(N)=C3)=C1\|NC1=CC=C2C(N=C3C(=C2)C=CC(N)=C3)=C1.Cl\|NC1=CC=C2C(N=C3C(=C2)C=CC(N)=C3)=C1.NC1=CC=C2C(N=C3C(=C2)C=CC(N)=C3)=C1.S(=O)(=O)(O)O\|Cl[H].Cl[H].N1=C2C(C(=C(C(N([H])[H])=C2[H])[H])[H])=C([H])C2=C1C(=C(N([H])[H])C(=C2[H])[H])[H]\|S(O[H])(O[H])(=O)=O.N1=C2C(C(=C(C(N([H])[H])=C2[H])[H])[H])=C([H...	EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX\|PUBCHEM\|PUBCHEM	NC1=CC2=NC3=CC(N)=CC=C3C=C2C=C1	InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2	WDVSHHCDHLJJJR-UHFFFAOYSA-N	0		6.0	1.0	3.0	1	0.0466591582933902	16	0.70603358675058	0.0588235294117647	0.941176470588235	0	0.9411764705882353	1	Inactive	4.0	1.0	3.0	1	0.0913565865222587	9	0.748565903548458	0.1	0.9	0	0.9	1	Inactive				1	0.11010595127862	6	0.582907348707445	0.142857142857143	0.857142857142857	0	0.8571428571428571	1	Inactive	1187	NC1=CC2=NC3=CC(N)=CC=C3C=C2C=C1	Nc1ccc2cc3ccc(N)cc3nc2c1	["Nc1ccc2cc3ccc(N)cc3nc2c1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,187	1
11294	92-64-8	3-[(2-Hydroxyethyl)(phenyl)amino]propanenitrile	C1(C=CC=CC=1)N(CCC#N)CCO	EPA DSSTOX	N#CCCN(CCO)C1C=CC=CC=1	InChI=1S/C11H14N2O/c12-7-4-8-13(9-10-14)11-5-2-1-3-6-11/h1-3,5-6,14H,4,8-10H2	WZJJWQVBLSPALW-UHFFFAOYSA-N	0					1	0.0466591582933902	16	0.70603358675058	0.0588235294117647	0.941176470588235	0	0.9411764705882353	1	Inactive				0	0.0	9	0.841416494466784	0.0	1.0	0	1.0	1	Inactive				0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	1188	N#CCCN(CCO)C1C=CC=CC=1	N#CCCN(CCO)c1ccccc1	["N#CCCN(CCO)c1ccccc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,188	1
11311	93-05-0\|6065-27-6\|6283-63-2\|62637-92-7\|71130-49-9	N,N-Diethylbenzene-1,4-diamine\|4-amino-N,N-diethylaniline sulphate\|N,N-diethylbenzene-1,4-diammonium sulphate\|bis(N,N-diethylbenzene-p-diamine) oxalate\|(p-aminophenyl)diethylammonium toluene-4-sulphonate	N(C1=CC=C(N)C=C1)(CC)CC\|NC1=CC=C(N(CC)CC)C=C1.OS(=O)(=O)O\|S(O)(O)(=O)=O.N(CC)(CC)C1=CC=C(N)C=C1\|[NH3+]C1=CC=C(N(CC)CC)C=C1.[O-]C(=O)C(=O)[O-].[NH3+]C1=CC=C(N(CC)CC)C=C1\|S(C1=CC=C(C)C=C1)(=O)(=O)O.C1(N(CC)CC)=CC=C(N)C=C1	EPA DSSTOX\|EPA TSCA HPV\|PUBCHEM\|EPA TSCA HPV\|EPA TSCA HPV	CCN(CC)C1C=CC(N)=CC=1	InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3	QNGVNLMMEQUVQK-UHFFFAOYSA-N	0		2.0	1.0	3.0	0	0.0	18	0.755174208478197	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	10	0.839922490070717	0.0	1.0	0	1.0	1	Inactive	2.0	1.0	3.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	1205	CCN(CC)C1C=CC(N)=CC=1	CCN(CC)c1ccc(N)cc1	["CCN(CC)c1ccc(N)cc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,205	1
11324	93-45-8	4-(2-Naphthylamino)phenol	N(C1=CC=C(O)C=C1)C1=CC=C2C(C=CC=C2)=C1	EPA DSSTOX	OC1C=CC(=CC=1)NC1C=C2C=CC=CC2=CC=1	InChI=1S/C16H13NO/c18-16-9-7-14(8-10-16)17-15-6-5-12-3-1-2-4-13(12)11-15/h1-11,17-18H	RACMGQBQYYWANW-UHFFFAOYSA-N	0					14	0.541899869500565	6	0.219958444781865	0.7	0.3	1	0.7	3	Weak				8	0.622949988017515	3	0.21733772692193	0.727272727272727	0.272727272727273	1	0.7272727272727273	3	Weak				6	0.539063539233415	2	0.16514688420888	0.75	0.25	1	0.75	4	Moderate	1218	OC1C=CC(=CC=1)NC1C=C2C=CC=CC2=CC=1	Oc1ccc(Nc2ccc3ccccc3c2)cc1	["Oc1ccc(Nc2ccc3ccccc3c2)cc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,218	1
11338	93-69-6	1-(o-Tolyl)biguanide	N(C(NC(=N)N)=N)C1=C(C)C=CC=C1	EPA DSSTOX	CC1C=CC=CC=1NC(=N)NC(N)=N	InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)	SQZCAOHYQSOZCE-UHFFFAOYSA-N	0		4.0	0.0	1.0	0	0.0	19	0.757334999666168	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	10	0.841668841382779	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	8	0.704210423442295	0.0	1.0	0	1.0	1	Inactive	1232	CC1C=CC=CC=1NC(=N)NC(N)=N	Cc1ccccc1NC(=N)NC(=N)N	["Cc1ccccc1NC(=N)NC(=N)N"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,232	1
11349	93-91-4\|14128-84-8\|14128-95-1\|85969-07-9	1-Benzoylacetone\|Copper, bis(1-phenyl-1,3-butanedionato-O,O')-\|bis(1-phenylbutane-1,3-dionato-O,O)cobalt\|diethoxy-(1-phenyl-1,3-butanedionato)titanium (IV)	C1=CC=CC=C1C(=O)CC(=O)C\|[Cu+2].[O-]/C(/C1=CC=CC=C1)=C\C(=O)C.[O-]/C(/C1=CC=CC=C1)=C\C(=O)C\|[Co+2].[O-]/C(/C1=CC=CC=C1)=C\C(=O)C.[O-]/C(/C1=CC=CC=C1)=C\C(=O)C\|[Ti+4].O=C([C-](C(=O)C([H])([H])[H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H].O=C([C-](C(=O)C([H])([H])[H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H].[O-]C(C([H])([H])[H...	EPA DSSTOX\|PUBCHEM\|PUBCHEM\|PUBCHEM	CC(=O)CC(=O)C1C=CC=CC=1	InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3	CVBUKMMMRLOKQR-UHFFFAOYSA-N	0		4.0	0.0	1.0	3	0.122272583923475	15	0.632901624554722	0.166666666666667	0.833333333333333	0	0.8333333333333334	1	Inactive	2.0	0.0	1.0	3	0.256607189018548	7	0.583315301052169	0.3	0.7	0	0.7	1	Suspicious	2.0	0.0	1.0	2	0.189736191227528	5	0.503277108758537	0.285714285714286	0.714285714285714	0	0.7142857142857143	1	Suspicious	1243	CC(=O)CC(=O)C1C=CC=CC=1	CC(=O)CC(=O)c1ccccc1	["CC(=O)CC(=O)c1ccccc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,243	1
11352	93-99-2	Phenyl benzoate	C(=O)(C1=CC=CC=C1)OC1=CC=CC=C1	EPA DSSTOX	O=C(OC1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H	FCJSHPDYVMKCHI-UHFFFAOYSA-N	0		8.0	0.0	1.0	7	0.298776136615749	11	0.456398071862448	0.388888888888889	0.611111111111111	0	0.6111111111111112	1	Suspicious	4.0	0.0	1.0	4	0.345730934968942	6	0.494191555101774	0.4	0.6	0	0.6	1	Suspicious	4.0	0.0	1.0	3	0.300541861010106	4	0.392471438975958	0.428571428571429	0.571428571428571	0	0.5714285714285714	1	Suspicious	1246	O=C(OC1C=CC=CC=1)C1C=CC=CC=1	O=C(Oc1ccccc1)c1ccccc1	["O=C(Oc1ccccc1)c1ccccc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,246	1
11358	94-10-0\|2313-87-3	Ethoxazene\|etoxazene hydrochloride	N(C1=C(N)C=C(N)C=C1)=NC1C=CC(OCC)=CC=1\|C1=CC(/N=N/C2=CC=C(OCC)C=C2)=C(N)C=C1N.Cl	EPA DSSTOX\|EPA TSCA HPV	CCOC1C=CC(=CC=1)N=NC1C=CC(N)=CC=1N	InChI=1S/C14H16N4O/c1-2-19-12-6-4-11(5-7-12)17-18-14-8-3-10(15)9-13(14)16/h3-9H,2,15-16H2,1H3	GAWOVNGQYQVFLI-UHFFFAOYSA-N	0		1.0	1.0	4.0	3	0.124553432524784	16	0.635495885612002	0.157894736842105	0.842105263157895	0	0.8421052631578947	1	Inactive				0	0.0	10	0.839922490070717	0.0	1.0	0	1.0	1	Inactive	2.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	1252	CCOC1C=CC(=CC=1)N=NC1C=CC(N)=CC=1N	CCOc1ccc(N=Nc2ccc(N)cc2N)cc1	["CCOc1ccc(N=Nc2ccc(N)cc2N)cc1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,252	1
11370	94-28-0	Triethylene glycol bis(2-ethylhexanoate)	C(COCCOCCOC(C(CCCC)CC)=O)OC(C(CCCC)CC)=O	EPA DSSTOX	CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CCCC)CC	InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3	FRQDZJMEHSJOPU-UHFFFAOYSA-N	0		8.0	0.0	1.0	1	0.0344954656415737	19	0.727362848640856	0.05	0.95	0	0.95	1	Inactive	4.0	0.0	1.0	0	0.0	11	0.840287714939445	0.0	1.0	0	1.0	1	Inactive	4.0	0.0	1.0	0	0.0	8	0.704210423442295	0.0	1.0	0	1.0	1	Inactive	1264	CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CCCC)CC	CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC	["CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,264	1
11384	94-67-7	Salicylaldehyde oxime	C1(C=CC=CC=1O)C=NO	EPA DSSTOX	OC1C=CC=CC=1C=NO	InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H	ORIHZIZPTZTNCU-UHFFFAOYSA-N	0					4	0.155213980262552	15	0.602121019403616	0.210526315789474	0.789473684210526	0	0.7894736842105263	1	Suspicious				3	0.227986784972133	8	0.612300929967312	0.272727272727273	0.727272727272727	0	0.7272727272727273	1	Suspicious				2	0.162260704804786	6	0.541949718637509	0.25	0.75	0	0.75	1	Suspicious	1278	OC1C=CC=CC=1C=NO	ON=Cc1ccccc1O	["ON=Cc1ccccc1O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,278	1
11387	94-74-6\|2039-46-5\|3653-48-3\|5221-16-9\|6365-62-4\|20405-19-0	2-Methyl-4-chlorophenoxyacetic acid\|MCPA-dimethylammonium\|MCPA-sodium\|Potassium 2-methyl-4-chlorophenoxyacetate\|MCPA, ethanolamine salt\|bis(2-hydroxyethyl)ammonium 4-chloro-o-tolyloxyacetate	C1(=C(OCC(=O)O)C=CC(Cl)=C1)C\|N(C)C.C1(=C(OCC(=O)O)C=CC(Cl)=C1)C\|C1(=C(OCC(=O)[O-])C=CC(Cl)=C1)C.[Na+]\|C1(=C(OCC(=O)[O-])C=CC(Cl)=C1)C.[K+]\|ClC1=C([H])C(C([H])([H])[H])=C(OC(C(O[H])=O)([H])[H])C([H])=C1[H].O(C(C(N([H])[H])([H])[H])([H])[H])[H]\|ClC1=C([H])C(C([H])([H])[H])=C(OC(C(O[H])=O)([H])[H])C([H])=C1[H].O(C(C(N(C(C...	EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX\|PUBCHEM\|PUBCHEM	CC1C=C(Cl)C=CC=1OCC(O)=O	InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)	WHKUVVPPKQRRBV-UHFFFAOYSA-N	0		3.0	0.0	NaN	2	0.0788850280965216	16	0.676289180381675	0.111111111111111	0.888888888888889	0	0.8888888888888888	1	Inactive	6.0	0.0	1.0	0	0.0	10	0.839922490070717	0.0	1.0	0	1.0	1	Inactive	6.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	1281	CC1C=C(Cl)C=CC=1OCC(O)=O	Cc1cc(Cl)ccc1OCC(=O)O	["Cc1cc(Cl)ccc1OCC(=O)O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,281	1
11419	95-50-1\|25321-22-6	1,2-Dichlorobenzene\|Dichlorobenzene	ClC1=C(Cl)C=CC=C1\|ClC1=C(Cl)C=CC=C1	EPA DSSTOX\|EPA DSSTOX	ClC1C=CC=CC=1Cl	InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H	RFFLAFLAYFXFSW-UHFFFAOYSA-N	0					1	0.0375240034363858	17	0.717650205041811	0.0555555555555556	0.944444444444444	0	0.9444444444444444	1	Inactive	7.0	0.0	1.0	1	0.0827773225168295	9	0.757145167553887	0.1	0.9	0	0.9	1	Inactive	6.0	0.0	1.0	1	0.091814614032565	6	0.6011986859535	0.142857142857143	0.857142857142857	0	0.8571428571428571	1	Inactive	1313	ClC1C=CC=CC=1Cl	Clc1ccccc1Cl	["Clc1ccccc1Cl"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,313	1
11423	95-54-5\|615-28-1\|25265-76-3	1,2-Phenylenediamine\|1,2-Phenylenediamine dihydrochloride\|Benzenediamine	NC1=C(N)C=CC=C1\|C1(=C(N)C=CC=C1)N.Cl.Cl\|N(C1C(N([H])[H])=C([H])C([H])=C([H])C=1[H])([H])[H].N(C1=C([H])C(N([H])[H])=C([H])C([H])=C1[H])([H])[H].N(C1=C([H])C([H])=C(N([H])[H])C([H])=C1[H])([H])[H]	EPA DSSTOX\|EPA DSSTOX\|PUBCHEM	NC1C=CC=CC=1N	InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2	GEYOCULIXLDCMW-UHFFFAOYSA-N	0		2.0	1.0	2.0	0	0.0	18	0.755174208478197	0.0	1.0	0	1.0	1	Inactive				0	0.0	10	0.839922490070717	0.0	1.0	0	1.0	1	Inactive				0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	1317	NC1C=CC=CC=1N	Nc1ccccc1N	["Nc1ccccc1N"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,317	1
11424	95-55-6\|67845-79-8	2-Aminophenol\|bis[(2-hydroxyphenyl)ammonium] sulphate	OC1=C(N)C=CC=C1\|S([O-])([O-])(=O)=O.C1([NH3+])C(O)=CC=CC=1.C1([NH3+])C(O)=CC=CC=1	EPA DSSTOX\|EPA TSCA HPV	NC1C=CC=CC=1O	InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2	CDAWCLOXVUBKRW-UHFFFAOYSA-N	0					3	0.120974548582747	15	0.63419965989545	0.166666666666667	0.833333333333333	0	0.8333333333333334	1	Inactive	2.0	0.0	1.0	2	0.163893146431611	8	0.676029343639105	0.2	0.8	0	0.8	1	Suspicious				2	0.185440805491184	5	0.507572494494881	0.285714285714286	0.714285714285714	0	0.7142857142857143	1	Suspicious	1318	NC1C=CC=CC=1O	Nc1ccccc1O	["Nc1ccccc1O"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,318	1
11433	95-70-5\|6369-59-1\|25376-45-8\|615-50-9	2-Methyl-1,4-benzenediamine\|2,5-Diaminotoluene sulfate\|Toluenediamine\|2-methyl-p-phenylenediamine sulfate	C1(C=CC(N)=CC=1C)N\|C1=CC(N)=CC(C)=C1N.O=S(=O)(O)O\|C1(C=CC(N)=CC=1C)N\|[NH3+]C1=C(C)C=C([NH3+])C=C1.[O-]S(=O)(=O)[O-]	EPA DSSTOX\|EPA DSSTOX\|EPA DSSTOX\|EPA TSCA HPV	CC1C=C(N)C=CC=1N	InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3	OBCSAIDCZQSFQH-UHFFFAOYSA-N	0					2	0.0844954031970237	17	0.675553914939762	0.105263157894737	0.894736842105263	0	0.8947368421052632	1	Inactive				1	0.0827773225168295	9	0.757145167553887	0.1	0.9	0	0.9	1	Inactive				1	0.091814614032565	6	0.6011986859535	0.142857142857143	0.857142857142857	0	0.8571428571428571	1	Inactive	1327	CC1C=C(N)C=CC=1N	Cc1cc(N)ccc1N	["Cc1cc(N)ccc1N"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,327	1
11439	95-77-2	3,4-Dichlorophenol	ClC1=CC(O)=CC=C1Cl	EPA DSSTOX	OC1C=C(Cl)C(Cl)=CC=1	InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H	WDNBURPWRNALGP-UHFFFAOYSA-N	0					8	0.32868997262821	11	0.431359345508576	0.421052631578947	0.578947368421053	1	0.5789473684210527	2	VeryWeak				4	0.342187282417853	6	0.497735207652863	0.4	0.6	0	0.6	1	Suspicious	2.0	0.0	1.0	4	0.393468333964766	3	0.299544966021299	0.571428571428571	0.428571428571429	1	0.5714285714285714	2	VeryWeak	1333	OC1C=C(Cl)C(Cl)=CC=1	Oc1ccc(Cl)c(Cl)c1	["Oc1ccc(Cl)c(Cl)c1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,333	1
11512	97-41-6	Ethyl chrysanthemate	C(=C/C1C(C(CCC)=C)C1(C)C)(\C)/C	EPA DSSTOX	CC(C)=CC1C(C(=C)CCC)C1(C)C	InChI=1S/C14H24/c1-7-8-11(4)13-12(9-10(2)3)14(13,5)6/h9,12-13H,4,7-8H2,1-3,5-6H3	VYHWGQTZNDYWBY-UHFFFAOYSA-N	0					3	0.11871472917697	15	0.636396710089538	0.166666666666667	0.833333333333333	0	0.8333333333333334	1	Inactive				0	0.0	10	0.841668841382779	0.0	1.0	0	1.0	1	Inactive				0	0.0	8	0.704210423442295	0.0	1.0	0	1.0	1	Inactive	1404	CC(C)=CC1C(C(=C)CCC)C1(C)C	C=C(CCC)C1C(C=C(C)C)C1(C)C	["C=C(CCC)C1C(C=C(C)C)C1(C)C"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,404	1
11513	97-42-7\|1205-42-1\|7111-29-7	Carvyl acetate\|cis-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-yl acetate\|(1R-cis)-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-yl acetate	O=C(OC1C(C)=CCC(C(=C)C)C1)C\|O=C(OC1CC(C(=C)C)CC=C1C)C\|O([C@]1(C([H])([H])[C@](C(C([H])([H])[H])=C([H])[H])([H])C([H])([H])C([H])=C1C([H])([H])[H])[H])C(=O)C([H])([H])[H]	EPA DSSTOX\|EPA TSCA HPV\|PUBCHEM	CC1=CCC(CC1OC(C)=O)C(C)=C	InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3	YTHRBOFHFYZBRJ-UHFFFAOYSA-N	0		8.0	0.0	1.0	0	0.0	19	0.760049318136786	0.0	1.0	0	1.0	1	Inactive	4.0	0.0	1.0	0	0.0	10	0.839922490070717	0.0	1.0	0	1.0	1	Inactive	4.0	0.0	1.0	0	0.0	7	0.693013299986065	0.0	1.0	0	1.0	1	Inactive	1405	CC1=CCC(CC1OC(C)=O)C(C)=C	C=C(C)C1CC=C(C)C(OC(C)=O)C1	["C=C(C)C1CC=C(C)C(OC(C)=O)C1"]	valid	opera_cerapp	opera_cerapp/CERAPP_QR.csv	1,405	1

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OPERA estrogen-receptor binding and functional activity

OPERA experimental endpoint data for estrogen-receptor binding and functional activity. Tables provide molecular structures, observed labels, and original partition fields; source predictions remain separately identified.

Part of the Molecular Datasets collection.

Get started

from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-opera_cerapp", "000_CERAPP_QR")

Where the data comes from

Original data: https://github.com/kmansouri/OPERA
Original study: OPERA: models for predicting physicochemical properties and environmental fate endpoints
Built on: US EPA curated data (PHYSPROP and others)

Tables

Config	Splits	Rows	Targets
`000_CERAPP_QR`	full	32,438	`Observed_class_binding` (classification; units not specified), `Observed_class_agonist` (classification; units not specified), `Observed_class_antagonist` (classification; units not specified)

data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.

Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.

Data quality

experiment: Labels are measured in a lab.
0% unreadable: 26 rows of 32,464 have a SMILES that RDKit cannot read; they are left out of the processed table.
35% undefined stereo: 35% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
9.1% PAINS alerts: 9.1% of molecules contain a PAINS substructure, which often looks active in screening assays without real activity.
5.5% in rarer class: In a typical task, 5.5% of labeled molecules are in the rarer class. Accuracy is misleading here; use precision and recall.
20.1% measured per task: In a typical task, 20.1% of molecules have a value. A missing value means not measured, not inactive.
6,537 molecules per task: A typical task has 6,537 labeled molecules.
no source split: Make your own split. A random split puts near-identical molecules in both training and test sets, so results look better than they will on new compounds. Splitting by scaffold, or by date when dates are given, gives a more realistic estimate.

Dataset notes

Experimental endpoints are explicitly selected; model consensus and predictions are not targets.
The source's training and test assignment (Tr_1_Tst_0) is the split.
Repository distribution is a combination of historical releases, not necessarily all OPERA 2.9.5 training updates.

License

Dataset-wide license: unspecified. Original source.

Citation

Cite the original study and data source:

OPERA: models for predicting physicochemical properties and environmental fate endpoints

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