Datasets:

liuganghuggingface
/

moldata-opera_fu

ChemID stringlengths 5 5	CAS stringlengths 7 32	Original_SMILES stringlengths 2 293	preferred_name stringlengths 4 92	dsstox_substance_id stringlengths 13 43	dsstox_compound_id stringlengths 9 42	Canonical_QSARr stringlengths 2 229	InChI_Code_QSARr stringlengths 21 628	InChI Key_QSARr stringlengths 27 27	Salt_Solvent stringclasses 12 values	Salt_Solvent_ID stringclasses 10 values	FU stringlengths 3 21	Tr_1_Tst_0 stringclasses 1 value	source_sdf_record stringlengths 1 4	SMILES_original stringlengths 2 229	SMILES_canonical stringlengths 2 215	structure_key stringlengths 6 219	structure_status stringclasses 1 value	source_dataset stringclasses 1 value	source_table stringclasses 1 value	source_row_first int64 1 1.61k	observation_count int64 1 1
10011	95094-00-1\|72956-09-3\|95093-99-5	COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c21	(S)-Carvedilol\|Carvedilol\|(R)-Carvedilol	DTXSID50241749\|DTXSID8022747\|DTXSID90241748	DTXCID30164240\|DTXCID602747\|DTXCID20164239	COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2NC3=CC=CC=C3C=21	InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3	OGHNVEJMJSYVRP-UHFFFAOYSA-N		0	0.015822222	1	3	COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2NC3=CC=CC=C3C=21	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12	["COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12"]	valid	opera_fu	opera_fu/FU_QR.csv	3	1
10016	528-29-0	[O-][N+](=O)c1ccccc1[N+]([O-])=O	1,2-Dinitrobenzene	DTXSID4024066	DTXCID604066	[O-][N+](=O)C1C=CC=CC=1[N+]([O-])=O	InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H	IZUKQUVSCNEFMJ-UHFFFAOYSA-N		0	0.069494	1	7	[O-][N+](=O)C1C=CC=CC=1[N+]([O-])=O	O=[N+]([O-])c1ccccc1[N+](=O)[O-]	["O=[N+]([O-])c1ccccc1[N+](=O)[O-]"]	valid	opera_fu	opera_fu/FU_QR.csv	7	1
10020	4904-61-4	C1CC=CCCC=CCCC=C1	1,5,9-Cyclododecatriene	DTXSID8027581	DTXCID5065308	C1CC=CCCC=CCCC=C1	InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1+,9-7+,10-8+	ZOLLIQAKMYWTBR-FFWAUJBHSA-N		0	0.041432	1	11	C1CC=CCCC=CCCC=C1	C1=CCCC=CCCC=CCC1	["C1=CCCC=CCCC=CCC1"]	valid	opera_fu	opera_fu/FU_QR.csv	11	1
10036	68-96-2	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	17alpha-Hydroxyprogesterone	DTXSID6040747	DTXCID4020747	CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3	DBPWSSGDRRHUNT-UHFFFAOYSA-N		0	0.150000005	1	14	CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	["CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C"]	valid	opera_fu	opera_fu/FU_QR.csv	14	1
10094	91-59-8	Nc1cc2ccccc2cc1	2-Naphthylamine	DTXSID2020921	DTXCID60921	NC1=CC2C=CC=CC=2C=C1	InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2	JBIJLHTVPXGSAM-UHFFFAOYSA-N		0	0.10989704	1	37	NC1=CC2C=CC=CC=2C=C1	Nc1ccc2ccccc2c1	["Nc1ccc2ccccc2c1"]	valid	opera_fu	opera_fu/FU_QR.csv	37	1
10177	148-24-3	Oc1cccc2ccc[n]c21	8-Hydroxyquinoline	DTXSID5020730	DTXCID30730	OC1=CC=CC2=CC=CN=C21	InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H	MCJGNVYPOGVAJF-UHFFFAOYSA-N		0	0.11840079	1	66	OC1=CC=CC2=CC=CN=C21	Oc1cccc2cccnc12	["Oc1cccc2cccnc12"]	valid	opera_fu	opera_fu/FU_QR.csv	66	1
10179	91421-43-1	CC[C@]1(O)C2C=C3c4[n]c5cccc(N)c5cc4CN3C(=O)C=2COC1=O	9-Aminocamptothecin	DTXSID10873202	DTXCID50820699	CCC1(O)C2C=C3C4=NC5=CC=CC(N)=C5C=C4CN3C(=O)C=2COC1=O	InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3	FUXVKZWTXQUGMW-UHFFFAOYSA-N		0	0.005	1	67	CCC1(O)C2C=C3C4=NC5=CC=CC(N)=C5C=C4CN3C(=O)C=2COC1=O	CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1	["CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1"]	valid	opera_fu	opera_fu/FU_QR.csv	67	1
10190	56180-94-0	C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	Acarbose	DTXSID8046034	DTXCID6026034	CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O	InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3	XUFXOAAUWZOOIT-UHFFFAOYSA-N		0	0.85000002	1	73	CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O	CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O	["CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O"]	valid	opera_fu	opera_fu/FU_QR.csv	73	1
10201	53164-05-9	Cc1c(CC(=O)OCC(O)=O)c2cc(ccc2[n]1C(=O)c1ccc(Cl)cc1)OC	Acemetacin	DTXSID7022540	DTXCID402540	CC1=C(CC(=O)OCC(O)=O)C2=CC(=CC=C2N1C(=O)C1C=CC(Cl)=CC=1)OC	InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)	FSQKKOOTNAMONP-UHFFFAOYSA-N		0	0.1	1	77	CC1=C(CC(=O)OCC(O)=O)C2=CC(=CC=C2N1C(=O)C1C=CC(Cl)=CC=1)OC	COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	["COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1"]	valid	opera_fu	opera_fu/FU_QR.csv	77	1
10213	135410-20-7	C/C(=N\C#N)/N(C)Cc1c[n]c(Cl)cc1	Acetamiprid	DTXSID0034300	DTXCID7032422	CC(=NC#N)N(C)CC1=CN=C(Cl)C=C1	InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3	WCXDHFDTOYPNIE-UHFFFAOYSA-N		0	0.572983337	1	82	CC(=NC#N)N(C)CC1=CN=C(Cl)C=C1	CC(=NC#N)N(C)Cc1ccc(Cl)nc1	["CC(=NC#N)N(C)Cc1ccc(Cl)nc1"]	valid	opera_fu	opera_fu/FU_QR.csv	82	1
10257	54029-12-8	CCCS(=O)c1ccc2[nH]c(NC(=O)OC)[n]c2c1	Albendazole oxide	DTXSID4057768	DTXCID5031557	CCCS(=O)C1C=C2N=C(NC(=O)OC)NC2=CC=1	InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)	VXTGHWHFYNYFFV-UHFFFAOYSA-N		0	0.300000005	1	99	CCCS(=O)C1C=C2N=C(NC(=O)OC)NC2=CC=1	CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1	["CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1"]	valid	opera_fu	opera_fu/FU_QR.csv	99	1
10295	23930-19-0	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	Alphaxalone	DTXSID9022576	DTXCID702576	CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C	InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3	DUHUCHOQIDJXAT-UHFFFAOYSA-N		0	0.60000001	1	115	CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C	CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C	["CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C"]	valid	opera_fu	opera_fu/FU_QR.csv	115	1
10310	18683-91-5	Nc1c(Br)cc(Br)cc1CN[C@@H]1CC[C@@H](O)CC1	Ambroxol	DTXSID8022583	DTXCID802583	NC1C(CNC2CCC(O)CC2)=CC(Br)=CC=1Br	InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2	JBDGDEWWOUBZPM-UHFFFAOYSA-N		0	0.1	1	122	NC1C(CNC2CCC(O)CC2)=CC(Br)=CC=1Br	Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1	["Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1"]	valid	opera_fu	opera_fu/FU_QR.csv	122	1
10311	32887-01-7	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(O)=O	Amdinocillin	DTXSID3022584	DTXCID202584	CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(O)=O	InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)	BWWVAEOLVKTZFQ-UHFFFAOYSA-N		0	0.860000005	1	123	CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(O)=O	CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O	["CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O"]	valid	opera_fu	opera_fu/FU_QR.csv	123	1
10341	104-06-3	CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1	Amithiozone	DTXSID2022593	DTXCID102593	CC(=O)NC1C=CC(CN=NC(N)=S)=CC=1	InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-5H,6H2,1H3,(H2,11,16)(H,13,15)	QEXPXVOWMDLLOL-UHFFFAOYSA-N		0	0.050000001	1	133	CC(=O)NC1C=CC(CN=NC(N)=S)=CC=1	CC(=O)Nc1ccc(CN=NC(N)=S)cc1	["CC(=O)Nc1ccc(CN=NC(N)=S)cc1"]	valid	opera_fu	opera_fu/FU_QR.csv	133	1
10354	86-42-0	CCN(Cc1cc(ccc1O)Nc1cc[n]c2cc(Cl)ccc21)CC	Amodiaquine	DTXSID2022597	DTXCID702597	CCN(CC1C=C(C=CC=1O)NC1=CC=NC2=CC(Cl)=CC=C21)CC	InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)	OVCDSSHSILBFBN-UHFFFAOYSA-N		0	0.1	1	138	CCN(CC1C=C(C=CC=1O)NC1=CC=NC2=CC(Cl)=CC=C21)CC	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	["CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O"]	valid	opera_fu	opera_fu/FU_QR.csv	138	1
10357	26787-78-0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O	Amoxicillin	DTXSID3037044	DTXCID1017044	CC1(C)SC2C(NC(=O)C(N)C3C=CC(O)=CC=3)C(=O)N2C1C(O)=O	InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)	LSQZJLSUYDQPKJ-UHFFFAOYSA-N		0	0.834999995	1	140	CC1(C)SC2C(NC(=O)C(N)C3C=CC(O)=CC=3)C(=O)N2C1C(O)=O	CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O	["CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O"]	valid	opera_fu	opera_fu/FU_QR.csv	140	1
10362	1397-89-3	C[C@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C(O)=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](C)[C@H](C)[C@@H]1O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O	Amphotericin B	DTXSID9022601	DTXCID802601	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2OC(O)(CC(O)C2C(O)=O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)OC1OC(C)C(O)C(N)C1O	InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18...	APKFDSVGJQXUKY-QVDADOJXSA-N		0	0.1	1	141	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2OC(O)(CC(O)C2C(O)=O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)OC1OC(C)C(O)C(N)C1O	CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O	["CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O"]	valid	opera_fu	opera_fu/FU_QR.csv	141	1
10368	161814-49-9	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1COCC1)S(=O)(=O)c1ccc(N)cc1	Amprenavir	DTXSID5046061	DTXCID3026061	CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)OC1COCC1)S(=O)(=O)C1=CC=C(N)C=C1	InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)	YMARZQAQMVYCKC-UHFFFAOYSA-N		0	0.1	1	143	CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)OC1COCC1)S(=O)(=O)C1=CC=C(N)C=C1	CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1	["CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1"]	valid	opera_fu	opera_fu/FU_QR.csv	143	1
10369	60719-84-8	NC1=CC(=CNC1=O)c1cc[n]cc1	Amrinone	DTXSID9022603	DTXCID602603	N=C1CC(=CNC1=O)C1C=CN=CC=1	InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-4,6,11H,5H2,(H,13,14)	TYANYXQSROLMAK-UHFFFAOYSA-N		0	0.889999995	1	144	N=C1CC(=CNC1=O)C1C=CN=CC=1	N=C1CC(c2ccncc2)=CNC1=O	["N=C1CC(c2ccncc2)=CNC1=O"]	valid	opera_fu	opera_fu/FU_QR.csv	144	1
10406	71963-77-4	C[C@@]12CC[C@H]3[C@H](C)CC[C@H]4[C@@H](C)[C@H](O[C@H](O1)[C@]43OO2)OC	Artemether	DTXSID7040651	DTXCID30819889	CC12CCC3C(C)CCC4C(C)C(OC(O1)C43OO2)OC	InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3	SXYIRMFQILZOAM-UHFFFAOYSA-N		0	0.5	1	162	CC12CCC3C(C)CCC4C(C)C(OC(O1)C43OO2)OC	COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3	["COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3"]	valid	opera_fu	opera_fu/FU_QR.csv	162	1
10424	134523-00-5	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)[n]1CC[C@@H](O)C[C@@H](O)CC(O)=O	Atorvastatin	DTXSID8029868	DTXCID509868	CC(C)C1=C(C(=C(C2C=CC(F)=CC=2)N1CCC(O)CC(O)CC(O)=O)C1C=CC=CC=1)C(=O)NC1C=CC=CC=1	InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)	XUKUURHRXDUEBC-UHFFFAOYSA-N		0	0.02	1	170	CC(C)C1=C(C(=C(C2C=CC(F)=CC=2)N1CCC(O)CC(O)CC(O)=O)C1C=CC=CC=1)C(=O)NC1C=CC=CC=1	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O	["CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O"]	valid	opera_fu	opera_fu/FU_QR.csv	170	1
10436	320-67-2	NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5-Azacytidine	DTXSID9020116	DTXCID10116	NC1=NC(=O)N(C=N1)C1OC(CO)C(O)C1O	InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)	NMUSYJAQQFHJEW-UHFFFAOYSA-N		0	0.990000005	1	175	NC1=NC(=O)N(C=N1)C1OC(CO)C(O)C1O	Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1	["Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1"]	valid	opera_fu	opera_fu/FU_QR.csv	175	1
10454	149908-53-2	CN1CCN(CCCCN2C(=O)N(CC2=O)N=Cc2ccc(o2)-c2ccc(Cl)cc2)CC1	Azimilide	DTXSID10869988	DTXCID60817858	CN1CCN(CCCCN2C(=O)N(CC2=O)N=CC2=CC=C(O2)C2C=CC(Cl)=CC=2)CC1	InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3	MREBEPTUUMTTIA-UHFFFAOYSA-N		0	0.06	1	181	CN1CCN(CCCCN2C(=O)N(CC2=O)N=CC2=CC=C(O2)C2C=CC(Cl)=CC=2)CC1	CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1	["CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1"]	valid	opera_fu	opera_fu/FU_QR.csv	181	1
10488	501-68-8	O=C(CCCl)NCc1ccccc1	Beclamide	DTXSID5057755	DTXCID6031544	O=C(CCCl)NCC1C=CC=CC=1	InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)	JPYQFYIEOUVJDU-UHFFFAOYSA-N		0	0.529999985	1	193	O=C(CCCl)NCC1C=CC=CC=1	O=C(CCCl)NCc1ccccc1	["O=C(CCCl)NCc1ccccc1"]	valid	opera_fu	opera_fu/FU_QR.csv	193	1
10493	86541-75-5	CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O	Benazepril	DTXSID5022645	DTXCID602645	CCOC(=O)C(CCC1C=CC=CC=1)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O	InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)	XPCFTKFZXHTYIP-UHFFFAOYSA-N		0	0.04	1	196	CCOC(=O)C(CCC1C=CC=CC=1)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O	CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O	["CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O"]	valid	opera_fu	opera_fu/FU_QR.csv	196	1
10499	22781-23-3	CNC(=O)Oc1cccc2OC(C)(C)Oc21	Bendiocarb	DTXSID9032327	DTXCID7012327	CC1(C)OC2C=CC=C(OC(=O)NC)C=2O1	InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)	XEGGRYVFLWGFHI-UHFFFAOYSA-N		0	0.198034667	1	197	CC1(C)OC2C=CC=C(OC(=O)NC)C=2O1	CNC(=O)Oc1cccc2c1OC(C)(C)O2	["CNC(=O)Oc1cccc2c1OC(C)(C)O2"]	valid	opera_fu	opera_fu/FU_QR.csv	197	1
10504	1861-40-1	CCCCN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	Benfluralin	DTXSID3023899	DTXCID203899	CCCCN(CC)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3	SMDHCQAYESWHAE-UHFFFAOYSA-N		0	0.0025	1	199	CCCCN(CC)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	["CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]"]	valid	opera_fu	opera_fu/FU_QR.csv	199	1
10508	17804-35-2	CCCCNC(=O)[n]1c(NC(=O)OC)[n]c2ccccc12	Benomyl	DTXSID5023900	DTXCID103900	CCCCNC(=O)N1C(NC(=O)OC)=NC2C=CC=CC1=2	InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)	RIOXQFHNBCKOKP-UHFFFAOYSA-N		0	0.0025	1	201	CCCCNC(=O)N1C(NC(=O)OC)=NC2C=CC=CC1=2	CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21	["CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21"]	valid	opera_fu	opera_fu/FU_QR.csv	201	1
10514	741-58-2	CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1	Bensulide	DTXSID9032329	DTXCID7012329	CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1C=CC=CC=1	InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3	RRNIZKPFKNDSRS-UHFFFAOYSA-N		0	0.0075	1	204	CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1C=CC=CC=1	CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1	["CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1"]	valid	opera_fu	opera_fu/FU_QR.csv	204	1
10522	3562-84-3	CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1	Benzbromarone	DTXSID4022652	DTXCID702652	CCC1OC2=CC=CC=C2C=1C(=O)C1=CC(Br)=C(O)C(Br)=C1	InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3	WHQCHUCQKNIQEC-UHFFFAOYSA-N		0	0.01	1	207	CCC1OC2=CC=CC=C2C=1C(=O)C1=CC(Br)=C(O)C(Br)=C1	CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1	["CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1"]	valid	opera_fu	opera_fu/FU_QR.csv	207	1
10524	92-87-5	Nc1ccc(cc1)-c1ccc(N)cc1	Benzidine	DTXSID2020137	DTXCID80137	NC1C=CC(=CC=1)C1C=CC(N)=CC=1	InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2	HFACYLZERDEVSX-UHFFFAOYSA-N		0	0.19771623	1	209	NC1C=CC(=CC=1)C1C=CC(N)=CC=1	Nc1ccc(-c2ccc(N)cc2)cc1	["Nc1ccc(-c2ccc(N)cc2)cc1"]	valid	opera_fu	opera_fu/FU_QR.csv	209	1
10530	156-08-1	C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1	Benzphetamine	DTXSID4022656	DTXCID302656	CC(CC1C=CC=CC=1)N(C)CC1C=CC=CC=1	InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3	YXKTVDFXDRQTKV-UHFFFAOYSA-N		0	0.13	1	212	CC(CC1C=CC=CC=1)N(C)CC1C=CC=CC=1	CC(Cc1ccccc1)N(C)Cc1ccccc1	["CC(Cc1ccccc1)N(C)Cc1ccccc1"]	valid	opera_fu	opera_fu/FU_QR.csv	212	1
10535	2528-16-7	OC(=O)c1ccccc1C(=O)OCc1ccccc1	Monobenzyl phthalate	DTXSID9043938	DTXCID7023938	OC(=O)C1C=CC=CC=1C(=O)OCC1C=CC=CC=1	InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)	XIKIUQUXDNHBFR-UHFFFAOYSA-N		0	0.035199135	1	215	OC(=O)C1C=CC=CC=1C(=O)OCC1C=CC=CC=1	O=C(O)c1ccccc1C(=O)OCc1ccccc1	["O=C(O)c1ccccc1C(=O)OCc1ccccc1"]	valid	opera_fu	opera_fu/FU_QR.csv	215	1
10540	5355-48-6	CC(=O)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C2COC(=O)C=2)O[C@@H]1C	beta-Acetyldigoxin	DTXSID30201760	DTXCID60124251	CC(=O)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1C(O)CC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3C2)C2COC(=O)C=2)OC1C	InChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3	NREAGDHHMSOWKZ-UHFFFAOYSA-N		0	0.85000001	1	217	CC(=O)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1C(O)CC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3C2)C2COC(=O)C=2)OC1C	CC(=O)OC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C	["CC(=O)OC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C"]	valid	opera_fu	opera_fu/FU_QR.csv	217	1
10554	55-73-2	CN/C(/NCc1ccccc1)=N\C	Bethanidine	DTXSID7022677	DTXCID302677	CN/C(/NCC1C=CC=CC=1)=N\C	InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)	NIVZHWNOUVJHKV-UHFFFAOYSA-N		0	0.89999999	1	221	CN/C(/NCC1C=CC=CC=1)=N\C	C/N=C(\NC)NCc1ccccc1	["C/N=C(\\NC)NCc1ccccc1"]	valid	opera_fu	opera_fu/FU_QR.csv	221	1
10576	155206-00-1	CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O	Bimatoprost	DTXSID30895042	DTXCID401324598	CCNC(=O)CCCC=CCC1C(C=CC(O)CCC2C=CC=CC=2)C(O)CC1O	InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)	AQOKCDNYWBIDND-UHFFFAOYSA-N		0	0.12	1	231	CCNC(=O)CCCC=CCC1C(C=CC(O)CCC2C=CC=CC=2)C(O)CC1O	CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1	["CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1"]	valid	opera_fu	opera_fu/FU_QR.csv	231	1
10607	147536-97-8	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)[n]c([n]c1OCCO)-c1[n]ccc[n]1	Bosentan	DTXSID7046627	DTXCID5026627	COC1=CC=CC=C1OC1C(=NC(=NC=1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1)OCCO	InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)	GJPICJJJRGTNOD-UHFFFAOYSA-N		0	0.029	1	242	COC1=CC=CC=C1OC1C(=NC(=NC=1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1)OCCO	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO	["COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO"]	valid	opera_fu	opera_fu/FU_QR.csv	242	1
10613	314-40-9	CC1NC(=O)N(C(C)CC)C(=O)C=1Br	Bromacil	DTXSID4022020	DTXCID802020	CC1=NC(=O)N(C(C)CC)C(=O)C1Br	InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5,7H,4H2,1-3H3	OSOBMCTWSONQHC-UHFFFAOYSA-N		0	0.091383334	1	245	CC1=NC(=O)N(C(C)CC)C(=O)C1Br	CCC(C)N1C(=O)N=C(C)C(Br)C1=O	["CCC(C)N1C(=O)N=C(C)C(Br)C1=O"]	valid	opera_fu	opera_fu/FU_QR.csv	245	1
10625	4093-35-0	COc1cc(N)c(Br)cc1C(=O)NCCN(CC)CC	Bromopride	DTXSID0045383	DTXCID8025383	COC1=CC(N)=C(Br)C=C1C(=O)NCCN(CC)CC	InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)	GIYAQDDTCWHPPL-UHFFFAOYSA-N		0	0.60000001	1	249	COC1=CC(N)=C(Br)C=C1C(=O)NCCN(CC)CC	CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC	["CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC"]	valid	opera_fu	opera_fu/FU_QR.csv	249	1
10632	51333-22-3	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(O1)C(=O)CO	Budesonide	DTXSID8020202	DTXCID50820058	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO	InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3	VOVIALXJUBGFJZ-UHFFFAOYSA-N		0	0.125	1	253	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1	["CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1"]	valid	opera_fu	opera_fu/FU_QR.csv	253	1
10634	57982-78-2	CC(C)(C)N1CCC(CC1)(c1ccccc1)c1ccccc1	Budipine	DTXSID20206709	DTXCID00129200	CC(C)(C)N1CCC(CC1)(C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3	QIHLUZAFSSMXHQ-UHFFFAOYSA-N		0	0.04	1	254	CC(C)(C)N1CCC(CC1)(C1C=CC=CC=1)C1C=CC=CC=1	CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1	["CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1"]	valid	opera_fu	opera_fu/FU_QR.csv	254	1
10660	55-98-1	CS(=O)(=O)OCCCCOS(C)(=O)=O	Busulfan	DTXSID3020910	DTXCID10910	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	0.91949999	1	264	CS(=O)(=O)OCCCCOS(C)(=O)=O	CS(=O)(=O)OCCCCOS(C)(=O)=O	["CS(=O)(=O)OCCCCOS(C)(=O)=O"]	valid	opera_fu	opera_fu/FU_QR.csv	264	1
10667	77-28-1	CCCCC1(CC)C(=O)NC(=O)NC1=O	Butethal	DTXSID70227808	DTXCID80150299	CCCCC1(CC)C(=O)NC(=O)NC1=O	InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)	STDBAQMTJLUMFW-UHFFFAOYSA-N		0	0.740000005	1	267	CCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCC1(CC)C(=O)NC(=O)NC1=O	["CCCCC1(CC)C(=O)NC(=O)NC1=O"]	valid	opera_fu	opera_fu/FU_QR.csv	267	1
10674	35941-65-2	CC(CC1c2ccccc2CCc2ccccc21)CN(C)C	Butriptyline	DTXSID6022715	DTXCID902715	CC(CC1C2C=CC=CC=2CCC2C=CC=CC=21)CN(C)C	InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3	ALELTFCQZDXAMQ-UHFFFAOYSA-N		0	0.050000001	1	270	CC(CC1C2C=CC=CC=2CCC2C=CC=CC=21)CN(C)C	CC(CC1c2ccccc2CCc2ccccc21)CN(C)C	["CC(CC1c2ccccc2CCc2ccccc21)CN(C)C"]	valid	opera_fu	opera_fu/FU_QR.csv	270	1
10688	331-39-5	OC(=O)C=Cc1cc(O)c(O)cc1	Caffeic acid	DTXSID5020231	DTXCID10231	OC(=O)C=CC1=CC(O)=C(O)C=C1	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)	QAIPRVGONGVQAS-UHFFFAOYSA-N		0	0.34	1	275	OC(=O)C=CC1=CC(O)=C(O)C=C1	O=C(O)C=Cc1ccc(O)c(O)c1	["O=C(O)C=Cc1ccc(O)c(O)c1"]	valid	opera_fu	opera_fu/FU_QR.csv	275	1
10707	154361-50-9	C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(NC(=O)OCCCCC)=NC1=O	Capecitabine	DTXSID3046451	DTXCID1026451	CC1OC(C(O)C1O)N1C=C(F)C(NC(=O)OCCCCC)=NC1=O	InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)	GAGWJHPBXLXJQN-UHFFFAOYSA-N		0	0.699999995	1	284	CC1OC(C(O)C1O)N1C=C(F)C(NC(=O)OCCCCC)=NC1=O	CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F	["CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F"]	valid	opera_fu	opera_fu/FU_QR.csv	284	1
10723	5697-56-3	CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)OC(=O)CCC(O)=O	Carbenoxolone	DTXSID4022733	DTXCID702733	CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC(=O)CCC(O)=O	InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)	OBZHEBDUNPOCJG-UHFFFAOYSA-N		0	0.0075	1	290	CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC(=O)CCC(O)=O	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1	["CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1"]	valid	opera_fu	opera_fu/FU_QR.csv	290	1
10725	28860-95-9	C[C@@](Cc1cc(O)c(O)cc1)(NN)C(O)=O	Carbidopa	DTXSID4022735	DTXCID502735	CC(CC1C=C(O)C(O)=CC=1)(NN)C(O)=O	InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)	TZFNLOMSOLWIDK-UHFFFAOYSA-N		0	0.639999995	1	291	CC(CC1C=C(O)C(O)=CC=1)(NN)C(O)=O	CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O	["CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O"]	valid	opera_fu	opera_fu/FU_QR.csv	291	1
10742	51781-06-7	CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12	Carteolol	DTXSID3022746	DTXCID202746	CC(C)(C)NCC(O)COC1C=CC=C2NC(=O)CCC=12	InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)	LWAFSWPYPHEXKX-UHFFFAOYSA-N		0	0.85000001	1	299	CC(C)(C)NCC(O)COC1C=CC=C2NC(=O)CCC=12	CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2	["CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2"]	valid	opera_fu	opera_fu/FU_QR.csv	299	1
10756	34444-01-4	C[n]1[n][n][n]c1SCC1CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N2C=1C(O)=O	Cefamandole	DTXSID7022750	DTXCID102750	CN1N=NN=C1SCC1CSC2C(NC(=O)C(O)C3C=CC=CC=3)C(=O)N2C=1C(O)=O	InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)	OLVCFLKTBJRLHI-UHFFFAOYSA-N		0	0.256666663	1	304	CN1N=NN=C1SCC1CSC2C(NC(=O)C(O)C3C=CC=CC=3)C(=O)N2C=1C(O)=O	Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1	["Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1"]	valid	opera_fu	opera_fu/FU_QR.csv	304	1
10767	91832-40-5	C=CC1CS[C@@H]2[C@H](NC(=O)/C(=N\O)/c3c[s]c(N)[n]3)C(=O)N2C=1C(O)=O	Cefdinir	DTXSID8046084	DTXCID20820060	C=CC1CSC2C(NC(=O)C(=NO)C3=CSC(N)=N3)C(=O)N2C=1C(O)=O	InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)	RTXOFQZKPXMALH-UHFFFAOYSA-N		0	0.349999995	1	307	C=CC1CSC2C(NC(=O)C(=NO)C3=CSC(N)=N3)C(=O)N2C=1C(O)=O	C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1	["C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1"]	valid	opera_fu	opera_fu/FU_QR.csv	307	1
10776	79350-37-1	C=CC1CS[C@@H]2[C@H](NC(=O)C(=NOCC(O)=O)c3c[s]c(N)[n]3)C(=O)N2C=1C(O)=O	Cefixime	DTXSID7022754	DTXCID702754	C=CC1CSC2C(NC(=O)C(=NOCC(O)=O)C3=CSC(N)=N3)C(=O)N2C=1C(O)=O	InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)	OKBVVJOGVLARMR-UHFFFAOYSA-N		0	0.319999997	1	310	C=CC1CSC2C(NC(=O)C(=NOCC(O)=O)C3=CSC(N)=N3)C(=O)N2C=1C(O)=O	C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1	["C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1"]	valid	opera_fu	opera_fu/FU_QR.csv	310	1
10825	55268-75-2	CON=C(c1ccco1)C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(C(O)=O)N2C1=O	Cefuroxime	DTXSID5022774	DTXCID302774	CON=C(C1=CC=CO1)C(=O)NC1C2SCC(COC(N)=O)=C(C(O)=O)N2C1=O	InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)	JFPVXVDWJQMJEE-UHFFFAOYSA-N		0	0.620000003	1	331	CON=C(C1=CC=CO1)C(=O)NC1C2SCC(COC(N)=O)=C(C(O)=O)N2C1=O	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1	["CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1"]	valid	opera_fu	opera_fu/FU_QR.csv	331	1
10829	169590-42-5	Cc1ccc(cc1)-c1cc([n][n]1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F	Celecoxib	DTXSID0022777	DTXCID502777	CC1C=CC(=CC=1)C1=CC(=NN1C1C=CC(=CC=1)S(N)(=O)=O)C(F)(F)F	InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	RZEKVGVHFLEQIL-UHFFFAOYSA-N		0	0.03	1	332	CC1C=CC(=CC=1)C1=CC(=NN1C1C=CC(=CC=1)S(N)(=O)=O)C(F)(F)F	Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	["Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1"]	valid	opera_fu	opera_fu/FU_QR.csv	332	1
10832	10206-21-0	CC(=O)OCC1CS[C@@H]2[C@H](NC(=O)CC#N)C(=O)N2C=1C(O)=O	Cephacetrile	DTXSID0022779	DTXCID302779	CC(=O)OCC1CSC2C(NC(=O)CC#N)C(=O)N2C=1C(O)=O	InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)	RRYMAQUWDLIUPV-UHFFFAOYSA-N		0	0.800000005	1	334	CC(=O)OCC1CSC2C(NC(=O)CC#N)C(=O)N2C=1C(O)=O	CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC#N)C2SC1	["CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CC#N)C2SC1"]	valid	opera_fu	opera_fu/FU_QR.csv	334	1
10836	50-59-9	[O-]C(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3ccc[s]3)C(=O)N12)C[n+]1ccccc1	Cephaloridine	DTXSID9022782	DTXCID802782	[O-]C(=O)C1=C(CSC2C(NC(=O)CC3=CC=CS3)C(=O)N12)C[N+]1C=CC=CC=1	InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)	CZTQZXZIADLWOZ-UHFFFAOYSA-N		0	0.800000005	1	336	[O-]C(=O)C1=C(CSC2C(NC(=O)CC3=CC=CS3)C(=O)N12)C[N+]1C=CC=CC=1	O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12	["O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12"]	valid	opera_fu	opera_fu/FU_QR.csv	336	1
10860	56-75-7	[O-][N+](=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl	Chloramphenicol	DTXSID7020265	DTXCID90265	[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	0.440249997	1	345	[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_fu	opera_fu/FU_QR.csv	345	1
10892	132-22-9	CN(C)CCC(c1cccc[n]1)c1ccc(Cl)cc1	Chlorpheniramine	DTXSID0022804	DTXCID402804	CN(C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1	InChI=1S/C16H19ClN2/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	SOYKEARSMXGVTM-UHFFFAOYSA-N		0	0.5	1	358	CN(C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1	["CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1"]	valid	opera_fu	opera_fu/FU_QR.csv	358	1
10903	113-59-7	CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc2\1	Chlorprothixene	DTXSID4022810	DTXCID102810	CN(C)CCC=C1C2=CC=CC=C2SC2C=CC(Cl)=CC=21	InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3	WSPOMRSOLSGNFJ-UHFFFAOYSA-N		0	0.01	1	362	CN(C)CCC=C1C2=CC=CC=C2SC2C=CC(Cl)=CC=21	CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21	["CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21"]	valid	opera_fu	opera_fu/FU_QR.csv	362	1
10916	95-25-0	O=C1Nc2cc(Cl)ccc2O1	Chlorzoxazone	DTXSID9022813	DTXCID302813	O=C1NC2=CC(Cl)=CC=C2O1	InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)	TZFWDZFKRBELIQ-UHFFFAOYSA-N		0	0.845	1	368	O=C1NC2=CC(Cl)=CC=C2O1	O=c1[nH]c2cc(Cl)ccc2o1	["O=c1[nH]c2cc(Cl)ccc2o1"]	valid	opera_fu	opera_fu/FU_QR.csv	368	1
10921	141845-82-1	CC(C)C(=O)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C)C1CCCCC1	Ciclesonide	DTXSID9046659	DTXCID7026659	CC(C)C(=O)OCC(=O)C12OC(OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C)C1CCCCC1	InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3	LUKZNWIVRBCLON-UHFFFAOYSA-N		0	0.01	1	371	CC(C)C(=O)OCC(=O)C12OC(OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C)C1CCCCC1	CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C	["CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C"]	valid	opera_fu	opera_fu/FU_QR.csv	371	1
10924	29342-05-0	CC1C=C(C2CCCCC2)N(O)C(=O)C=1	Ciclopirox	DTXSID9048564	DTXCID2028193	CC1C=C(C2CCCCC2)N(O)C(=O)C=1	InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3	SCKYRAXSEDYPSA-UHFFFAOYSA-N		0	0.045	1	372	CC1C=C(C2CCCCC2)N(O)C(=O)C=1	Cc1cc(C2CCCCC2)n(O)c(=O)c1	["Cc1cc(C2CCCCC2)n(O)c(=O)c1"]	valid	opera_fu	opera_fu/FU_QR.csv	372	1
10948	28657-80-9	CCN1N=C(C(=O)c2cc3OCOc3cc12)C(O)=O	Cinoxacin	DTXSID8022822	DTXCID202822	CCN1N=C(C(=O)C2=CC3OCOC=3C=C12)C(O)=O	InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)	VDUWPHTZYNWKRN-UHFFFAOYSA-N		0	0.360000005	1	382	CCN1N=C(C(=O)C2=CC3OCOC=3C=C12)C(O)=O	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3	["CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3"]	valid	opera_fu	opera_fu/FU_QR.csv	382	1
10950	52214-84-3	CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O	Ciprofibrate	DTXSID8020331	DTXCID20331	CC(C)(OC1C=CC(=CC=1)C1CC1(Cl)Cl)C(O)=O	InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)	KPSRODZRAIWAKH-UHFFFAOYSA-N		0	0.050000001	1	383	CC(C)(OC1C=CC(=CC=1)C1CC1(Cl)Cl)C(O)=O	CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O	["CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O"]	valid	opera_fu	opera_fu/FU_QR.csv	383	1
10975	105956-97-6	NC1CN(CC1)c1c(Cl)c2c(cc1F)C(=O)C(=CN2C1CC1)C(O)=O	Clinafloxacin	DTXSID80869455	DTXCID40817437	NC1CN(CC1)C1=C(Cl)C2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O	InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)	QGPKADBNRMWEQR-UHFFFAOYSA-N		0	0.95999999	1	392	NC1CN(CC1)C1=C(Cl)C2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O	NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	["NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1"]	valid	opera_fu	opera_fu/FU_QR.csv	392	1
10983	10596-23-3	OP(O)(=O)C(Cl)(Cl)P(O)(O)=O	Clodronic acid	DTXSID8046959	DTXCID2022670	OP(O)(=O)C(Cl)(Cl)P(O)(O)=O	InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)	ACSIXWWBWUQEHA-UHFFFAOYSA-N		0	0.639999995	1	395	OP(O)(=O)C(Cl)(Cl)P(O)(O)=O	O=P(O)(O)C(Cl)(Cl)P(=O)(O)O	["O=P(O)(O)C(Cl)(Cl)P(=O)(O)O"]	valid	opera_fu	opera_fu/FU_QR.csv	395	1
10988	637-07-0	CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC	Clofibrate	DTXSID3020336	DTXCID70336	CC(C)(OC1C=CC(Cl)=CC=1)C(=O)OCC	InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3	KNHUKKLJHYUCFP-UHFFFAOYSA-N		0	0.04	1	398	CC(C)(OC1C=CC(Cl)=CC=1)C(=O)OCC	CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1	["CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1"]	valid	opera_fu	opera_fu/FU_QR.csv	398	1
11004	636-54-4	CC1CCCC(C)N1NC(=O)c1cc(c(Cl)cc1)S(N)(=O)=O	Clopamide	DTXSID1022847	DTXCID802847	CC1CCCC(C)N1NC(=O)C1C=C(C(Cl)=CC=1)S(N)(=O)=O	InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)	LBXHRAWDUMTPSE-UHFFFAOYSA-N		0	0.5	1	404	CC1CCCC(C)N1NC(=O)C1C=C(C(Cl)=CC=1)S(N)(=O)=O	CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1	["CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1"]	valid	opera_fu	opera_fu/FU_QR.csv	404	1
11005	113665-84-2	COC(=O)[C@H](c1ccccc1Cl)N1Cc2cc[s]c2CC1	Clopidogrel	DTXSID6022848	DTXCID202848	COC(=O)C(C1=CC=CC=C1Cl)N1CC2C=CSC=2CC1	InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3	GKTWGGQPFAXNFI-UHFFFAOYSA-N		0	0.02	1	405	COC(=O)C(C1=CC=CC=C1Cl)N1CC2C=CSC=2CC1	COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1	["COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1"]	valid	opera_fu	opera_fu/FU_QR.csv	405	1
11012	23887-31-2	OC(=O)C1N=C(c2cc(Cl)ccc2NC1=O)c1ccccc1	Clorazepate	DTXSID20863674	DTXCID40812260	OC(=O)C1N=C(C2C=C(Cl)C=CC=2NC1=O)C1C=CC=CC=1	InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)	XDDJGVMJFWAHJX-UHFFFAOYSA-N		0	0.090000002	1	408	OC(=O)C1N=C(C2C=C(Cl)C=CC=2NC1=O)C1C=CC=CC=1	O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O	["O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O"]	valid	opera_fu	opera_fu/FU_QR.csv	408	1
11021	61-72-3	Cc1o[n]c(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@H](C(O)=O)N2C1=O)-c1ccccc1Cl	Cloxacillin	DTXSID5022853	DTXCID502853	CC1ON=C(C=1C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1=CC=CC=C1Cl	InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)	LQOLIRLGBULYKD-UHFFFAOYSA-N		0	0.050000001	1	413	CC1ON=C(C=1C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1=CC=CC=C1Cl	Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O	["Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O"]	valid	opera_fu	opera_fu/FU_QR.csv	413	1
11042	56-72-4	CC1c2ccc(cc2OC(=O)C=1Cl)OP(=S)(OCC)OCC	Coumaphos	DTXSID2020347	DTXCID20347	CC1C2C=CC(=CC=2OC(=O)C=1Cl)OP(=S)(OCC)OCC	InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3	BXNANOICGRISHX-UHFFFAOYSA-N		0	0.0025	1	421	CC1C2C=CC(=CC=2OC(=O)C=1Cl)OP(=S)(OCC)OCC	CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1	["CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1"]	valid	opera_fu	opera_fu/FU_QR.csv	421	1
11044	91-64-5	O=C1C=Cc2ccccc2O1	Coumarin	DTXSID7020348	DTXCID50348	O=C1C=CC2C=CC=CC=2O1	InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N		0	0.19223999	1	422	O=C1C=CC2C=CC=CC=2O1	O=c1ccc2ccccc2o1	["O=c1ccc2ccccc2o1"]	valid	opera_fu	opera_fu/FU_QR.csv	422	1
11077	129-03-3	CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc21	Cyproheptadine	DTXSID8022872	DTXCID702872	CN1CCC(CC1)=C1C2C=CC=CC=2C=CC2C=CC=CC=21	InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3	JJCFRYNCJDLXIK-UHFFFAOYSA-N		0	0.025	1	436	CN1CCC(CC1)=C1C2C=CC=CC=2C=CC2C=CC=CC=21	CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1	["CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1"]	valid	opera_fu	opera_fu/FU_QR.csv	436	1
11100	133099-04-4	NC(=O)C([C@H]1CN(CC1)CCc1cc2CCOc2cc1)(c1ccccc1)c1ccccc1	Darifenacin	DTXSID2048290	DTXCID3028265	NC(=O)C(C1CN(CC1)CCC1=CC2CCOC=2C=C1)(C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)	HXGBXQDTNZMWGS-UHFFFAOYSA-N		0	0.02	1	446	NC(=O)C(C1CN(CC1)CCC1=CC2CCOC=2C=C1)(C1C=CC=CC=1)C1C=CC=CC=1	NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1	["NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1"]	valid	opera_fu	opera_fu/FU_QR.csv	446	1
11106	584-79-2\|28434-00-6	CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C	Allethrin\|S-Bioallethrin	DTXSID8035180\|DTXSID2039336	DTXCID6015180\|DTXCID0019336	CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C	InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3	ZCVAOQKBXKSDMS-UHFFFAOYSA-N		0	0.2640895835	1	450	CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C	C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O	["C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O"]	valid	opera_fu	opera_fu/FU_QR.csv	450	1
11124	52918-63-5	CC1(C)[C@@H]([C@@H]1C=C(Br)Br)C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1	Deltamethrin	DTXSID8020381	DTXCID20381	CC1(C)C(C1C=C(Br)Br)C(=O)OC(C#N)C1C=C(C=CC=1)OC1C=CC=CC=1	InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3	OWZREIFADZCYQD-UHFFFAOYSA-N		0	0.01	1	459	CC1(C)C(C1C=C(Br)Br)C(=O)OC(C#N)C1C=C(C=CC=1)OC1C=CC=CC=1	CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1	["CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1"]	valid	opera_fu	opera_fu/FU_QR.csv	459	1
11143	50-02-2\|378-44-9	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	Dexamethasone\|Betamethasone	DTXSID3020384\|DTXSID3022667	DTXCID10384\|DTXCID002667	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	0.3123333315	1	466	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_fu	opera_fu/FU_QR.csv	466	1
11149	119817-90-2	CCCCCN(CCCOC)C(=O)[C@@H](CCC(O)=O)NC(=O)c1cc(Cl)c(Cl)cc1	Dexloxiglumide	DTXSID50152604	DTXCID8075095	CCCCCN(CCCOC)C(=O)C(CCC(O)=O)NC(=O)C1=CC(Cl)=C(Cl)C=C1	InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)	QNQZBKQEIFTHFZ-UHFFFAOYSA-N		0	0.022666667	1	467	CCCCCN(CCCOC)C(=O)C(CCC(O)=O)NC(=O)C1=CC(Cl)=C(Cl)C=C1	CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1	["CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1"]	valid	opera_fu	opera_fu/FU_QR.csv	467	1
11157	149003-01-0	Cl.C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	Dexrazoxane hydrochloride	DTXSID60164152	DTXCID9086643	CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)	BMKDZUISNHGIBY-UHFFFAOYSA-N	Cl	170	0.9850000015	1	469	CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	["CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1"]	valid	opera_fu	opera_fu/FU_QR.csv	469	1
11167	199796-52-6	CC1(C)C2[C@@H](OC(C)=O)C(=O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@]1(O)C[C@H](OC(=O)[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C=2C)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(C)=O	DHA-Paclitaxel	DTXSID00873216	DTXCID90820719	CC1(C)C2C(OC(C)=O)C(=O)C3(C)C(C(OC(=O)C4C=CC=CC=4)C1(O)CC(OC(=O)C(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)C(NC(=O)C1C=CC=CC=1)C1C=CC=CC=1)C=2C)C1(COC1CC3O)OC(C)=O	InChI=1S/C69H81NO15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-42-55(74)83-59(57(49-36-29-26-30-37-49)70-63(76)50-38-31-27-32-39-50)65(78)82-52-44-69(79)62(84-64(77)51-40-33-28-34-41-51)60-67(7,53(73)43-54-68(60,45-80-54)85-48(4)72)61(75)58(81-47(3)71)56(46(52)2)66(69,5)6/h9-10,12-13,15-16,18-19,21-22,24...	LRCZQSDQZJBHAF-UHFFFAOYSA-N		0	0.0027166665	1	474	CC1(C)C2C(OC(C)=O)C(=O)C3(C)C(C(OC(=O)C4C=CC=CC=4)C1(O)CC(OC(=O)C(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)C(NC(=O)C1C=CC=CC=1)C1C=CC=CC=1)C=2C)C1(COC1CC3O)OC(C)=O	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1	["CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1"]	valid	opera_fu	opera_fu/FU_QR.csv	474	1
11173	561-27-3	CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5OC(C)=O	3,6-Diacetylmorphine	DTXSID6046761	DTXCID4026761	CN1CCC23C4OC5C2=C(CC1C3C=CC4OC(C)=O)C=CC=5OC(C)=O	InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3	GVGLGOZIDCSQPN-UHFFFAOYSA-N		0	0.9975	1	477	CN1CCC23C4OC5C2=C(CC1C3C=CC4OC(C)=O)C=CC=5OC(C)=O	CC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341	["CC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341"]	valid	opera_fu	opera_fu/FU_QR.csv	477	1
11178	439-14-5	CN1C(=O)CN=C(c2cc(Cl)ccc12)c1ccccc1	Diazepam	DTXSID4020406	DTXCID20406	CN1C(=O)CN=C(C2C=C(Cl)C=CC1=2)C1C=CC=CC=1	InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3	AAOVKJBEBIDNHE-UHFFFAOYSA-N		0	0.0165	1	479	CN1C(=O)CN=C(C2C=C(Cl)C=CC1=2)C1C=CC=CC=1	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	["CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21"]	valid	opera_fu	opera_fu/FU_QR.csv	479	1
11206	99-30-9	Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O	Dicloran	DTXSID2020426	DTXCID60426	NC1C(Cl)=CC(=CC=1Cl)[N+]([O-])=O	InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2	BIXZHMJUSMUDOQ-UHFFFAOYSA-N		0	0.0025	1	489	NC1C(Cl)=CC(=CC=1Cl)[N+]([O-])=O	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	["Nc1c(Cl)cc([N+](=O)[O-])cc1Cl"]	valid	opera_fu	opera_fu/FU_QR.csv	489	1
11226	115-32-2	OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl	Dicofol	DTXSID4020450	DTXCID40450	OC(C1C=CC(Cl)=CC=1)(C1C=CC(Cl)=CC=1)C(Cl)(Cl)Cl	InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H	UOAMTSKGCBMZTC-UHFFFAOYSA-N		0	0.0025	1	495	OC(C1C=CC(Cl)=CC=1)(C1C=CC(Cl)=CC=1)C(Cl)(Cl)Cl	OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl	["OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl"]	valid	opera_fu	opera_fu/FU_QR.csv	495	1
11228	66-76-2	OC1=C(CC2C(=O)Oc3ccccc3C=2O)C(=O)Oc2ccccc12	Dicumarol	DTXSID8021729	DTXCID701729	O=C1OC2=CC=CC=C2C(=O)C1CC1C(=O)C2=CC=CC=C2OC1=O	InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2	HIZKPJUTKKJDGA-UHFFFAOYSA-N		0	0.01	1	496	O=C1OC2=CC=CC=C2C(=O)C1CC1C(=O)C2=CC=CC=C2OC1=O	O=C1Oc2ccccc2C(=O)C1CC1C(=O)Oc2ccccc2C1=O	["O=C1Oc2ccccc2C(=O)C1CC1C(=O)Oc2ccccc2C1=O"]	valid	opera_fu	opera_fu/FU_QR.csv	496	1
11240	84-17-3	CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1	Dienestrol	DTXSID7022382	DTXCID50809641	CC=C(C(=CC)C1C=CC(O)=CC=1)C1C=CC(O)=CC=1	InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3	NFDFQCUYFHCNBW-UHFFFAOYSA-N		0	0.35	1	501	CC=C(C(=CC)C1C=CC(O)=CC=1)C1C=CC(O)=CC=1	CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1	["CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1"]	valid	opera_fu	opera_fu/FU_QR.csv	501	1
11245	111-46-6	OCCOCCO	Diethylene glycol	DTXSID8020462	DTXCID20462	OCCOCCO	InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2	MTHSVFCYNBDYFN-UHFFFAOYSA-N		0	0.97	1	504	OCCOCCO	OCCOCCO	["OCCOCCO"]	valid	opera_fu	opera_fu/FU_QR.csv	504	1
11261	71-63-6	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@@]21O)C1COC(=O)C=1)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	Digitoxin	DTXSID0022933	DTXCID102933	CC12CCC(CC1CCC1C2CCC2(C)C(CCC21O)C1COC(=O)C=1)OC1CC(O)C(OC2CC(O)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C(C)O1	InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3	WDJUZGPOPHTGOT-UHFFFAOYSA-N		0	0.058666666	1	512	CC12CCC(CC1CCC1C2CCC2(C)C(CCC21O)C1COC(=O)C=1)OC1CC(O)C(OC2CC(O)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C(C)O1	CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O	["CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O"]	valid	opera_fu	opera_fu/FU_QR.csv	512	1
11300	88-85-7	CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O	Dinoseb	DTXSID3020207	DTXCID30207	CCC(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3	OWZPCEFYPSAJFR-UHFFFAOYSA-N		0	4.3E-4	1	529	CCC(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O	CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	["CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"]	valid	opera_fu	opera_fu/FU_QR.csv	529	1
11309	86-73-7	C1c2ccccc2-c2ccccc21	Fluorene	DTXSID8024105	DTXCID604105	C1C2C=CC=CC=2C2C=CC=CC=21	InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2	NIHNNTQXNPWCJQ-UHFFFAOYSA-N		0	0.015668798	1	534	C1C2C=CC=CC=2C2C=CC=CC=21	c1ccc2c(c1)Cc1ccccc1-2	["c1ccc2c(c1)Cc1ccccc1-2"]	valid	opera_fu	opera_fu/FU_QR.csv	534	1
11327	97-77-8	CCN(CC)C(=S)SSC(=S)N(CC)CC	Disulfiram	DTXSID1021322	DTXCID101322	CCN(CC)C(=S)SSC(=S)N(CC)CC	InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3	AUZONCFQVSMFAP-UHFFFAOYSA-N		0	0.5	1	542	CCN(CC)C(=S)SSC(=S)N(CC)CC	CCN(CC)C(=S)SSC(=S)N(CC)CC	["CCN(CC)C(=S)SSC(=S)N(CC)CC"]	valid	opera_fu	opera_fu/FU_QR.csv	542	1
11332	330-54-1	CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1	Diuron	DTXSID0020446	DTXCID00446	CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1	InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)	XMTQQYYKAHVGBJ-UHFFFAOYSA-N		0	0.168881667	1	545	CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1	CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1	["CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1"]	valid	opera_fu	opera_fu/FU_QR.csv	545	1
11359	74191-85-8	COc1cc2[n]c([n]c(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1	Doxazosin	DTXSID7022964	DTXCID402964	COC1C=C2N=C(N=C(N)C2=CC=1OC)N1CCN(CC1)C(=O)C1COC2C=CC=CC=2O1	InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)	RUZYUOTYCVRMRZ-UHFFFAOYSA-N		0	0.032333333	1	555	COC1C=C2N=C(N=C(N)C2=CC=1OC)N1CCN(CC1)C(=O)C1COC2C=CC=CC=2O1	COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC	["COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC"]	valid	opera_fu	opera_fu/FU_QR.csv	555	1
11366	3094-09-5	C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O	Doxifluridine	DTXSID2022967	DTXCID602967	CC1OC(C(O)C1O)N1C=C(F)C(=O)NC1=O	InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)	ZWAOHEXOSAUJHY-UHFFFAOYSA-N		0	0.610000003	1	557	CC1OC(C(O)C1O)N1C=C(F)C(=O)NC1=O	CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O	["CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O"]	valid	opera_fu	opera_fu/FU_QR.csv	557	1
11376	1972-08-3	CC1CC[C@@H]2[C@@H](C=1)c1c(O)cc(CCCCC)cc1OC2(C)C	Tetrahydrocannabinol	DTXSID6021327	DTXCID101327	CC1CCC2C(C=1)C1=C(O)C=C(CCCCC)C=C1OC2(C)C	InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3	CYQFCXCEBYINGO-UHFFFAOYSA-N		0	0.03	1	559	CC1CCC2C(C=1)C1=C(O)C=C(CCCCC)C=C1OC2(C)C	CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21	["CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21"]	valid	opera_fu	opera_fu/FU_QR.csv	559	1
11381	14009-24-6	CCOc1ccc(/C=C2\NCCc3cc(OCC)c(cc3\2)OCC)cc1OCC	Drotaverine	DTXSID60161227	DTXCID9083718	CCOC1=CC2CCN=C(CC3=CC(OCC)=C(C=C3)OCC)C=2C=C1OCC	InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16H,5-8,11-13H2,1-4H3	NCVXEYAKRVJMTQ-UHFFFAOYSA-N		0	0.12	1	562	CCOC1=CC2CCN=C(CC3=CC(OCC)=C(C=C3)OCC)C=2C=C1OCC	CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC	["CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC"]	valid	opera_fu	opera_fu/FU_QR.csv	562	1
11406	115-29-7	O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl	Endosulfan	DTXSID1020560	DTXCID70560	O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl	InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2	RDYMFSUJUZBWLH-UHFFFAOYSA-N		0	0.0025	1	575	O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl	O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl	["O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl"]	valid	opera_fu	opera_fu/FU_QR.csv	575	1
11428	56420-45-2\|23214-92-8	C[C@@H]1O[C@H](C[C@H](N)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c21)C(=O)CO	Epirubicin\|Doxorubicin	DTXSID0022987\|DTXSID8021480	DTXCID202987\|DTXCID301480	CC1OC(CC(N)C1O)OC1CC(O)(CC2C1=C(O)C1C(=O)C3=C(C=CC=C3C(=O)C=1C=2O)OC)C(=O)CO	InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3	AOJJSUZBOXZQNB-UHFFFAOYSA-N		0	0.258333335	1	586	CC1OC(CC(N)C1O)OC1CC(O)(CC2C1=C(O)C1C(=O)C3=C(C=CC=C3C(=O)C=1C=2O)OC)C(=O)CO	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1	["COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1"]	valid	opera_fu	opera_fu/FU_QR.csv	586	1

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OPERA unbound fractions

OPERA experimental endpoint data for unbound fractions. 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_fu", "000_FU_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_FU_QR`	train, test	1,613	`FU` (regression; 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.
all structures readable: All 1,613 SMILES were read with RDKit.
51.4% undefined stereo: 51.4% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
5.7% PAINS alerts: 5.7% of molecules contain a PAINS substructure, which often looks active in screening assays without real activity.
1,605 labeled molecules: 1,605 molecules have a label.
4 molecules in two sets: The source divides the data into train (1,225 rows), test (388 rows). Use this division to compare with published results. 4 molecules are in more than one set, which makes test scores look better; remove them from the test set.

Dataset notes

Experimental endpoints are explicitly selected; model consensus and predictions are not targets.
Tr_1_Tst_0 defines the source split. Endpoint columns include source missing-value and sentinel codes.
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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Collection including liuganghuggingface/moldata-opera_fu

Molecular Datasets

Collection

Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 220 items • Updated 2 days ago