Datasets:

liuganghuggingface
/

moldata-opera_ws

ChemID stringlengths 6 6	CAS stringlengths 7 37	Original_SMILES stringlengths 1 178	preferred_name stringlengths 0 127	dsstox_substance_id stringlengths 13 56	dsstox_compound_id stringlengths 9 59	Canonical_QSARr stringlengths 1 115	InChI_Code_QSARr stringlengths 17 296	InChI Key_QSARr stringlengths 27 27	Salt_Solvent stringclasses 13 values	Salt_Solvent_ID stringclasses 12 values	MPID stringlengths 3 64	LogMolar stringlengths 3 22	WS Temperature stringclasses 12 values	WS Reference stringclasses 460 values	source_casrn stringlengths 1 45	Tr_1_Tst_0 stringclasses 1 value	source_sdf_record stringlengths 1 4	SMILES_original stringlengths 1 115	SMILES_canonical stringlengths 1 110	structure_key stringlengths 5 114	structure_status stringclasses 1 value	source_dataset stringclasses 1 value	source_table stringclasses 1 value	source_row_first int64 1 5.23k	observation_count int64 1 1
100003	50-03-3	CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C	Hydrocortisone acetate	DTXSID0048686	DTXCID0028612	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C	InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3	ALEXXDVDDISNDU-UHFFFAOYSA-N		0	305\|361919	-4.458685275721454	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	50-03-3\|?	1	3	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	["CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C"]	valid	opera_ws	opera_ws/WS_QR.csv	3	1
100012	50-23-7	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	Hydrocortisone	DTXSID7020714	DTXCID10714	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3	JYGXADMDTFJGBT-UHFFFAOYSA-N		0	313\|357606\|358493\|359333\|360519	-3.0087263962958444	25	YALKOWSKY,SH & HE,Y (2003)\|?	50-23-7\|?	1	10	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	["CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO"]	valid	opera_ws	opera_ws/WS_QR.csv	10	1
100020	50-35-1	O=C1CCC(C(=O)N1)N1C(=O)c2ccccc2C1=O	Thalidomide	DTXSID9022524	DTXCID402524	O=C1CCC(C(=O)N1)N1C(=O)C2=CC=CC=C2C1=O	InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)	UEJJHQNACJXSKW-UHFFFAOYSA-N		0	321\|359264\|361029\|363402	-3.188398401443901	25	BUDAVARI,S ET AL. (1996)\|?	50-35-1\|?	1	18	O=C1CCC(C(=O)N1)N1C(=O)C2=CC=CC=C2C1=O	O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1	["O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1"]	valid	opera_ws	opera_ws/WS_QR.csv	18	1
100023	50-47-5	CNCCCN1c2ccccc2CCc2ccccc12	Desipramine	DTXSID6022896	DTXCID902896	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	324\|358926\|359493	-3.6923500361779817	24	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	50-47-5\|?	1	21	CNCCCN1C2C=CC=CC=2CCC2C=CC=CC1=2	CNCCCN1c2ccccc2CCc2ccccc21	["CNCCCN1c2ccccc2CCc2ccccc21"]	valid	opera_ws	opera_ws/WS_QR.csv	21	1
100025	50-49-7	CN(C)CCCN1c2ccccc2CCc2ccccc12	Imipramine	DTXSID1043881	DTXCID9023881	CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12	InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3	BCGWQEUPMDMJNV-UHFFFAOYSA-N		0	326\|359156\|359373	-4.298997668082272	24	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	50-49-7\|?	1	23	CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12	CN(C)CCCN1c2ccccc2CCc2ccccc21	["CN(C)CCCN1c2ccccc2CCc2ccccc21"]	valid	opera_ws	opera_ws/WS_QR.csv	23	1
100027	50-55-5	COC(=O)[C@@H]1[C@@H](OC)[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(ccc45)OC)[C@H]3C[C@@H]21)OC(=O)c1cc(OC)c(OC)c(c1)OC	Reserpine	DTXSID7021237	DTXCID201237	COC1C=C(C=C(OC)C=1OC)C(=O)OC1CC2CN3CCC4C5C=CC(=CC=5NC=4C3CC2C(C1OC)C(=O)OC)OC	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	QEVHRUUCFGRFIF-UHFFFAOYSA-N		0	328	-3.920800658725944	30	YALKOWSKY,SH & DANNENFELSER,RM (1992)	50-55-5	1	25	COC1C=C(C=C(OC)C=1OC)C(=O)OC1CC2CN3CCC4C5C=CC(=CC=5NC=4C3CC2C(C1OC)C(=O)OC)OC	COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC	["COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC"]	valid	opera_ws	opera_ws/WS_QR.csv	25	1
100039	51-17-2	c1[nH]c2ccccc2[n]1	Benzimidazole	DTXSID8024573	DTXCID704573	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	336	-1.7701006810236608	20	PEARLMAN,RS ET AL. (1984)	51-17-2	1	34	C1NC2C=CC=CC=2N=1	c1ccc2[nH]cnc2c1	["c1ccc2[nH]cnc2c1"]	valid	opera_ws	opera_ws/WS_QR.csv	34	1
100040	51-20-7	O=C1NC=C(Br)C(=O)N1	5-Bromouracil	DTXSID2058758	DTXCID2040945	O=C1NC(=O)N=CC1Br	InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1-2H,(H,7,8,9)	LIKAIUUIISHGBT-UHFFFAOYSA-N		0	337	-2.3698000113671407		GUNTHER,FA ET AL. (1968)	51-20-7	1	35	O=C1NC(=O)N=CC1Br	O=C1N=CC(Br)C(=O)N1	["O=C1N=CC(Br)C(=O)N1"]	valid	opera_ws	opera_ws/WS_QR.csv	35	1
100043	51-34-3	CN1[C@@H]2C[C@H](C[C@H]1[C@@H]1O[C@@H]12)OC(=O)[C@H](CO)c1ccccc1	Scopolamine	DTXSID6023573	DTXCID603573	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	339\|358281	-0.4865001160611241		YALKOWSKY,SH & HE,Y (2003)\|?	51-34-3\|?	1	37	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_ws	opera_ws/WS_QR.csv	37	1
100047	51-43-4	CNC[C@H](O)c1cc(O)c(O)cc1	Epinephrine	DTXSID5022986	DTXCID802986	CNCC(O)C1C=C(O)C(O)=CC=1	InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3	UCTWMZQNUQWSLP-UHFFFAOYSA-N		0	342\|359241	-2.8738143822099387	20	YALKOWSKY,SH & HE,Y (2003)\|?	51-43-4\|?	1	40	CNCC(O)C1C=C(O)C(O)=CC=1	CNCC(O)c1ccc(O)c(O)c1	["CNCC(O)c1ccc(O)c(O)c1"]	valid	opera_ws	opera_ws/WS_QR.csv	40	1
100049	51-52-5	CCCC1=CC(=O)NC(=S)N1	6-Propyl-2-thiouracil	DTXSID5021209	DTXCID101209	CCCC1CC(=O)NC(=S)N=1	InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h2-4H2,1H3,(H,9,10,11)	PEMYLVZMVSILDL-UHFFFAOYSA-N		0	344\|358308\|359978	-2.1501222120255	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	51-52-5\|?	1	42	CCCC1CC(=O)NC(=S)N=1	CCCC1=NC(=S)NC(=O)C1	["CCCC1=NC(=S)NC(=O)C1"]	valid	opera_ws	opera_ws/WS_QR.csv	42	1
100050	51-55-8\|101-31-5	CN1[C@@H]2C[C@H](C[C@H]1CC2)OC(=O)C(CO)c1ccccc1\|CN1[C@@H]2C[C@H](C[C@H]1CC2)OC(=O)[C@H](CO)c1ccccc1	Atropine\|Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)-	DTXSID4020113\|DTXSID80889335	DTXCID20113\|DTXCID701028597	CN1C2CC(CC1CC2)OC(=O)C(CO)C1C=CC=CC=1	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3	RKUNBYITZUJHSG-UHFFFAOYSA-N		0	345\|1074\|357761\|358482\|359102\|359458\|359490\|360311\|363407	-2.030658448496078	23	DEHN,WM (1917)\|?	51-55-8\|101-31-5\|?	1	43	CN1C2CC(CC1CC2)OC(=O)C(CO)C1C=CC=CC=1	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	["CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2"]	valid	opera_ws	opera_ws/WS_QR.csv	43	1
100051	51-66-1	CC(=O)Nc1ccc(cc1)OC	N-(4-Methoxyphenyl)acetamide	DTXSID6026325	DTXCID806325	CC(=O)NC1C=CC(=CC=1)OC	InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)	XVAIDCNLVLTVFM-UHFFFAOYSA-N		0	346\|357896\|358643\|359942	-1.1701014194096075	25	SUZUKI,T (1991)\|?	51-66-1\|?	1	44	CC(=O)NC1C=CC(=CC=1)OC	COc1ccc(NC(C)=O)cc1	["COc1ccc(NC(C)=O)cc1"]	valid	opera_ws	opera_ws/WS_QR.csv	44	1
100055	51-98-9	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)OC(C)=O	Norethindrone acetate	DTXSID4023381	DTXCID601071	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(C#C)OC(C)=O	InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3	IMONTRJLAWHYGT-UHFFFAOYSA-N		0	348\|357340\|358878\|361300	-4.7938479884190865	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	51-98-9\|?	1	46	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(C#C)OC(C)=O	C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C	["C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C"]	valid	opera_ws	opera_ws/WS_QR.csv	46	1
100081	55-21-0	NC(=O)c1ccccc1	Benzamide	DTXSID0021709	DTXCID101709	NC(=O)C1C=CC=CC=1	InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)	KXDAEFPNCMNJSK-UHFFFAOYSA-N		0	372\|357942\|358653\|359383\|360599\|363346	-0.9555227262955768	25	SEIDELL,A (1941)\|?	55-21-0\|?	1	70	NC(=O)C1C=CC=CC=1	NC(=O)c1ccccc1	["NC(=O)c1ccccc1"]	valid	opera_ws	opera_ws/WS_QR.csv	70	1
100084	55-56-1	N=C(NC(=N)NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1	Chlorhexidine	DTXSID2033314	DTXCID0013314	N=C(NC(=N)NCCCCCCNC(=N)NC(=N)NC1C=CC(Cl)=CC=1)NC1C=CC(Cl)=CC=1	InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)	GHXZTYHSJHQHIJ-UHFFFAOYSA-N		0	375\|363166	-2.80097215534298	20	MERCK INDEX (1996)\|?	55-56-1\|?	1	73	N=C(NC(=N)NCCCCCCNC(=N)NC(=N)NC1C=CC(Cl)=CC=1)NC1C=CC(Cl)=CC=1	N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1	["N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1"]	valid	opera_ws	opera_ws/WS_QR.csv	73	1
100085	55-63-0	[O-][N+](=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O	Trinitroglycerin	DTXSID1021407	DTXCID701407	[O-][N+](=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O	InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2	SNIOPGDIGTZGOP-UHFFFAOYSA-N		0	376\|359001	-2.2181498728285094	20	SEIDELL,A (1941)\|?	55-63-0\|?	1	74	[O-][N+](=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O	O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]	["O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]"]	valid	opera_ws	opera_ws/WS_QR.csv	74	1
100088	56-04-2	CC1=CC(=O)NC(=S)N1	6-Methyl-2-thiouracil	DTXSID2020890	DTXCID60890	CC1CC(=O)NC(=S)N=1	InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H2,1H3,(H,7,8,9)	VDIAYBNYJCMVED-UHFFFAOYSA-N		0	379\|358136\|359569	-2.428452578854201	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	56-04-2\|?	1	76	CC1CC(=O)NC(=S)N=1	CC1=NC(=S)NC(=O)C1	["CC1=NC(=S)NC(=O)C1"]	valid	opera_ws	opera_ws/WS_QR.csv	76	1
100097	312-84-5\|56-45-1	N[C@H](CO)C(O)=O\|N[C@@H](CO)C(O)=O	D-Serine\|L-Serine	DTXSID9041021\|DTXSID60883230	DTXCID7021021\|DTXCID501022779	NC(CO)C(O)=O	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)	MTCFGRXMJLQNBG-UHFFFAOYSA-N		0	386\|1787\|1793\|3352\|359536	0.1891920584141247	22	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	56-45-1\|302-84-1\|312-84-5\|6898-95-9\|?	1	83	NC(CO)C(O)=O	NC(CO)C(=O)O	["NC(CO)C(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	83	1
100101	56-54-2\|130-95-0	COc1ccc2[n]ccc([C@H](O)[C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1\|COc1ccc2[n]ccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1	Quinidine\|Quinine	DTXSID4023549\|DTXSID0044280	DTXCID70819883\|DTXCID60819897	COC1C=CC2N=CC=C(C(O)C3CC4CCN3CC4C=C)C=2C=1	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3	LOUPRKONTZGTKE-UHFFFAOYSA-N		0	390\|1595\|358440\|358601\|359341\|359349\|360577\|363345	-3.0082433494907814	20	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	56-54-2\|130-95-0\|?	1	87	COC1C=CC2N=CC=C(C(O)C3CC4CCN3CC4C=C)C=2C=1	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12	["C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12"]	valid	opera_ws	opera_ws/WS_QR.csv	87	1
100102	56-55-3	c1c2c3ccccc3ccc2cc2ccccc21	Benz(a)anthracene	DTXSID5023902	DTXCID903902	C1=C2C3C=CC=CC=3C=CC2=CC2C=CC=CC=21	InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H	DXBHBZVCASKNBY-UHFFFAOYSA-N		0	391\|357181\|359388\|360981	-7.291244770153046	25	MAY,WE ET AL. (1978)\|?	56-55-3\|?	1	88	C1=C2C3C=CC=CC=3C=CC2=CC2C=CC=CC=21	c1ccc2cc3c(ccc4ccccc43)cc2c1	["c1ccc2cc3c(ccc4ccccc43)cc2c1"]	valid	opera_ws	opera_ws/WS_QR.csv	88	1
100105	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	393\|357282\|359158\|363268	-5.380841268540662	20	MELNIKOV,NN (1971)\|?	56-72-4\|?	1	90	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_ws	opera_ws/WS_QR.csv	90	1
100110	56-85-9	NC(=O)CC[C@H](N)C(O)=O	L-Glutamine	DTXSID1023100	DTXCID503100	NC(=O)CCC(N)C(O)=O	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)	ZDXPYRJPNDTMRX-UHFFFAOYSA-N		0	396\|359071\|361921	-0.5490047324880681	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	56-85-9\|?	1	93	NC(=O)CCC(N)C(O)=O	NC(=O)CCC(N)C(=O)O	["NC(=O)CCC(N)C(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	93	1
100111	56-86-0\|617-65-2\|6893-26-1	N[C@@H](CCC(O)=O)C(O)=O\|NC(CCC(O)=O)C(O)=O\|N[C@H](CCC(O)=O)C(O)=O	L-Glutamic acid	DTXSID5020659\|DTXSID0046987\|DTXSID1048675	DTXCID30659\|DTXCID8026987\|DTXCID1028601	NC(CCC(O)=O)C(O)=O	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)	WHUUTDBJXJRKMK-UHFFFAOYSA-N		0	397\|2343\|3351\|3353	-1.1550999192952227	24	BULL,HB ET AL. (1978)	56-86-0\|617-65-2\|6893-26-1\|6899-05-4	1	94	NC(CCC(O)=O)C(O)=O	NC(CCC(=O)O)C(=O)O	["NC(CCC(=O)O)C(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	94	1
100119	57-13-6	NC(N)=O	Urea	DTXSID4021426	DTXCID901426	NC(N)=O	InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)	XSQUKJJJFZCRTK-UHFFFAOYSA-N		0	404\|358090\|360950\|362755	0.9644993943061752	25	YALKOWSKY,SH (1989)\|?	57-13-6\|?	1	101	NC(N)=O	NC(N)=O	["NC(N)=O"]	valid	opera_ws	opera_ws/WS_QR.csv	101	1
100122	57-24-9	O=C1C[C@@H]2OCC=C3C[N@@]4CC[C@]56[C@H]([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61	Strychnine	DTXSID6023600	DTXCID503600	O=C1CC2OCC=C3CN4CCC56C(C2C3CC54)N1C1C=CC=CC6=1	InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2	QMGVPVSNSZLJIA-UHFFFAOYSA-N		0	407\|359022\|359470\|361666\|363412	-3.3238745230521154	25	SEIDELL,A (1941)\|?	57-24-9\|?	1	104	O=C1CC2OCC=C3CN4CCC56C(C2C3CC54)N1C1C=CC=CC6=1	O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46	["O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46"]	valid	opera_ws	opera_ws/WS_QR.csv	104	1
100135	57-67-0	Nc1ccc(cc1)S(=O)(=O)NC(N)=N	Sulfaguanidine	DTXSID1023609	DTXCID103609	NC1C=CC(=CC=1)S(=O)(=O)NC(N)=N	InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)	BRBKOPJOKNSWSG-UHFFFAOYSA-N		0	419\|359144	-1.989251360681307		YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	57-67-0\|?	1	116	NC1C=CC(=CC=1)S(=O)(=O)NC(N)=N	N=C(N)NS(=O)(=O)c1ccc(N)cc1	["N=C(N)NS(=O)(=O)c1ccc(N)cc1"]	valid	opera_ws	opera_ws/WS_QR.csv	116	1
100136	57-68-1	Cc1cc(C)[n]c(NS(=O)(=O)c2ccc(N)cc2)[n]1	Sulfamethazine	DTXSID6021290	DTXCID201290	CC1C=C(C)N=C(NS(=O)(=O)C2C=CC(N)=CC=2)N=1	InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)	ASWVTGNCAZCNNR-UHFFFAOYSA-N		0	420\|358583\|359376\|362771\|363397	-2.361323744194169	29	MERCK INDEX (1983); at pH 7\|?	57-68-1\|?	1	117	CC1C=C(C)N=C(NS(=O)(=O)C2C=CC(N)=CC=2)N=1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	["Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1"]	valid	opera_ws	opera_ws/WS_QR.csv	117	1
100138	57-83-0	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	Progesterone	DTXSID3022370	DTXCID902370	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3	RJKFOVLPORLFTN-UHFFFAOYSA-N		0	422\|357393\|359084\|359491\|361113\|363389	-4.46546408182219	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	57-83-0\|?	1	119	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	["CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C"]	valid	opera_ws	opera_ws/WS_QR.csv	119	1
100139	57-85-2	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	Testosterone propionate	DTXSID9036515	DTXCID7016515	CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3	PDMMFKSKQVNJMI-UHFFFAOYSA-N		0	423\|357284\|361634	-5.368823993786346	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	57-85-2\|?	1	120	CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C	["CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C"]	valid	opera_ws	opera_ws/WS_QR.csv	120	1
100145	58-15-1	CN(C)C1C(=O)N(c2ccccc2)N(C)C=1C	4-Dimethylaminoantipyrine	DTXSID7020504	DTXCID70504	CN(C)C1C(=O)N(C2C=CC=CC=2)N(C)C=1C	InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3	RMMXTBMQSGEXHJ-UHFFFAOYSA-N		0	428\|358256\|359261	-0.5826847947624292	30	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	58-15-1\|?	1	124	CN(C)C1C(=O)N(C2C=CC=CC=2)N(C)C=1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	["Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C"]	valid	opera_ws	opera_ws/WS_QR.csv	124	1
100149	58-27-5	CC1=CC(=O)c2ccccc2C1=O	Menadione	DTXSID4021715	DTXCID801715	CC1=CC(=O)C2C=CC=CC=2C1=O	InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3	MJVAVZPDRWSRRC-UHFFFAOYSA-N		0	432\|357617\|358802	-3.030633475544828	30	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	58-27-5\|?	1	128	CC1=CC(=O)C2C=CC=CC=2C1=O	CC1=CC(=O)c2ccccc2C1=O	["CC1=CC(=O)c2ccccc2C1=O"]	valid	opera_ws	opera_ws/WS_QR.csv	128	1
100151	58-39-9	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1	Perphenazine	DTXSID1023441	DTXCID703441	OCCN1CCN(CCCN2C3=CC=CC=C3SC3C=CC(Cl)=CC2=3)CC1	InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2	RGCVKNLCSQQDEP-UHFFFAOYSA-N		0	434\|359117\|359440\|363430	-4.196518496362501	24	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	58-39-9\|?	1	130	OCCN1CCN(CCCN2C3=CC=CC=C3SC3C=CC(Cl)=CC2=3)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	["OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1"]	valid	opera_ws	opera_ws/WS_QR.csv	130	1
100154	58-56-0	Cl.Cc1[n]cc(CO)c(CO)c1O	Pyridoxine hydrochloride	DTXSID1040792	DTXCID4010780	CC1=NC=C(CO)C(CO)=C1O	InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3	LXNHXLLTXMVWPM-UHFFFAOYSA-N	Cl	170	437	0.0292985339542898		COFFEN,DL (1978)	58-56-0	1	133	CC1=NC=C(CO)C(CO)=C1O	Cc1ncc(CO)c(CO)c1O	["Cc1ncc(CO)c(CO)c1O"]	valid	opera_ws	opera_ws/WS_QR.csv	133	1
100170	59-50-7	Cc1cc(O)ccc1Cl	4-Chloro-3-methylphenol	DTXSID4021717	DTXCID601717	CC1C=C(O)C=CC=1Cl	InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3	CFKMVGJGLGKFKI-UHFFFAOYSA-N		0	450\|358966\|361508	-1.5702160008519699	25	KUHNE,R ET AL. (1995)\|?	59-50-7\|?	1	145	CC1C=C(O)C=CC=1Cl	Cc1cc(O)ccc1Cl	["Cc1cc(O)ccc1Cl"]	valid	opera_ws	opera_ws/WS_QR.csv	145	1
100175	59-67-6	OC(=O)c1ccc[n]c1	Nicotinic acid	DTXSID1020932	DTXCID10932	OC(=O)C1C=NC=CC=1	InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)	PVNIIMVLHYAWGP-UHFFFAOYSA-N		0	454\|359125\|359488\|361768\|363429	-0.8424416021568237	20	YALKOWSKY,SH & HE,Y (2003)\|?	59-67-6\|?	1	149	OC(=O)C1C=NC=CC=1	O=C(O)c1cccnc1	["O=C(O)c1cccnc1"]	valid	opera_ws	opera_ws/WS_QR.csv	149	1
100177	59-92-7\|5796-17-8	N[C@@H](Cc1cc(O)c(O)cc1)C(O)=O\|N[C@H](Cc1cc(O)c(O)cc1)C(O)=O	L-Dopa	DTXSID9023209\|DTXSID70206673	DTXCID303209\|DTXCID00129164	NC(CC1C=C(O)C(O)=CC=1)C(O)=O	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)	WTDRDQBEARUVNC-UHFFFAOYSA-N		0	456\|3266\|358889\|359312	-1.652489157091015	20	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	59-92-7\|5796-17-8\|?	1	151	NC(CC1C=C(O)C(O)=CC=1)C(O)=O	NC(Cc1ccc(O)c(O)c1)C(=O)O	["NC(Cc1ccc(O)c(O)c1)C(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	151	1
100184	60-24-2	OCCS	2-Mercaptoethanol	DTXSID4026343	DTXCID606343	OCCS	InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2	DGVVWUTYPXICAM-UHFFFAOYSA-N		0	461	1.1071997907516642		MERCK INDEX (1996)	60-24-2	1	156	OCCS	OCCS	["OCCS"]	valid	opera_ws	opera_ws/WS_QR.csv	156	1
100197	60-99-1	CN(C)C[C@@H](C)CN1c2cc(ccc2Sc2ccccc12)OC	Levomethotrimeprazine	DTXSID1023289	DTXCID703289	CN(C)CC(C)CN1C2C=C(C=CC=2SC2C=CC=CC1=2)OC	InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3	VRQVVMDWGGWHTJ-UHFFFAOYSA-N		0	472\|361245	-4.212607255974731	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	60-99-1\|?	1	167	CN(C)CC(C)CN1C2C=C(C=CC=2SC2C=CC=CC1=2)OC	COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2	["COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2"]	valid	opera_ws	opera_ws/WS_QR.csv	167	1
100212	62-59-9	C/C(=C/C)/C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]2(C[C@@]2(O)[C@@H]5CN6C[C@@H](C)CC[C@H]6[C@@](C)(O)[C@@]5(O)[C@@H](O)C[C@]24O)O[C@]13O	Cevadine	DTXSID4058237	DTXCID6032192	CC(=CC)C(=O)OC1CCC2(C)C3CCC4C2(CC2(O)C5CN6CC(C)CCC6C(C)(O)C5(O)C(O)CC24O)OC13O	InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3	DBUCFOVFALNEOO-UHFFFAOYSA-N		0	484\|361721	-3.018148193371233	25	GUNTHER,FA ET AL. (1968)\|?	62-59-9\|?	1	179	CC(=CC)C(=O)OC1CCC2(C)C3CCC4C2(CC2(O)C5CN6CC(C)CCC6C(C)(O)C5(O)C(O)CC24O)OC13O	CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O	["CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O"]	valid	opera_ws	opera_ws/WS_QR.csv	179	1
100216	63-05-8	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2=O	4-Androstene-3,17-dione	DTXSID8024523	DTXCID204523	CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2=O	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3	AEMFNILZOJDQLW-UHFFFAOYSA-N		0	488\|358887\|361269	-3.6917565485409796	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	63-05-8\|?	1	183	CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2=O	CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O	["CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O"]	valid	opera_ws	opera_ws/WS_QR.csv	183	1
100217	63-25-2	CNC(=O)Oc1cccc2ccccc21	Carbaryl	DTXSID9020247	DTXCID10247	CNC(=O)OC1C=CC=C2C=CC=CC2=1	InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)	CVXBEEMKQHEXEN-UHFFFAOYSA-N		0	489\|357565\|359140\|361947\|362432	-3.5092842812967846	22	USDA PESTICIDE PROPERTIES DATABASE\|?	63-25-2\|?	1	184	CNC(=O)OC1C=CC=C2C=CC=CC2=1	CNC(=O)Oc1cccc2ccccc12	["CNC(=O)Oc1cccc2ccccc12"]	valid	opera_ws	opera_ws/WS_QR.csv	184	1
100222	63-91-2\|150-30-1\|673-06-3	N[C@@H](Cc1ccccc1)C(O)=O\|NC(Cc1ccccc1)C(O)=O\|N[C@H](Cc1ccccc1)C(O)=O	L-Phenylalanine	DTXSID4040763\|DTXSID9023463\|DTXSID4025876	DTXCID2020763\|DTXCID103463\|DTXCID605876	NC(CC1C=CC=CC=1)C(O)=O	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)	COLNVLDHVKWLRT-UHFFFAOYSA-N		0	494\|1707\|2475	-0.8738653444743075	22	YALKOWSKY,SH & HE,Y (2003)	63-91-2\|150-30-1\|673-06-3	1	188	NC(CC1C=CC=CC=1)C(O)=O	NC(Cc1ccccc1)C(=O)O	["NC(Cc1ccccc1)C(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	188	1
100234	65-22-5	Cl.Cc1[n]cc(CO)c(C=O)c1O	Pyridoxal hydrochloride	DTXSID0058774	DTXCID3044411	CC1N=CC(CO)=C(C=O)C=1O	InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3	RADKZDMFGJYCBB-UHFFFAOYSA-N	Cl	170	502	0.39009925738057893		COFFEN,DL (1978)	65-22-5	1	196	CC1N=CC(CO)=C(C=O)C=1O	Cc1ncc(CO)c(C=O)c1O	["Cc1ncc(CO)c(C=O)c1O"]	valid	opera_ws	opera_ws/WS_QR.csv	196	1
100237	65-71-4	CC1=CNC(=O)NC1=O	Thymine	DTXSID4052342	DTXCID4030914	CC1C=NC(=O)NC1=O	InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2-3H,1H3,(H,7,8,9)	UUHVJQQFVHPOGR-UHFFFAOYSA-N		0	505\|358144\|359233\|359580\|363403	-1.5118636864191193	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	65-71-4\|?	1	199	CC1C=NC(=O)NC1=O	CC1C=NC(=O)NC1=O	["CC1C=NC(=O)NC1=O"]	valid	opera_ws	opera_ws/WS_QR.csv	199	1
100253	67-66-3	ClC(Cl)Cl	Chloroform	DTXSID1020306	DTXCID10306	ClC(Cl)Cl	InChI=1S/CHCl3/c2-1(3)4/h1H	HEDRZPFGACZZDS-UHFFFAOYSA-N		0	518\|357916\|358552\|360526	-1.1740996561968422	25	MACKAY,D ET AL. (1980)\|?	67-66-3\|?	1	212	ClC(Cl)Cl	ClC(Cl)Cl	["ClC(Cl)Cl"]	valid	opera_ws	opera_ws/WS_QR.csv	212	1
100257	67-99-2	CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3	Gliotoxin	DTXSID60877179	DTXCID701015261	CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3	InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3	FIVPIPIDMRVLAY-UHFFFAOYSA-N		0	521	-3.668700277237438	30	SHIU,WY ET AL. (1990)	67-99-2	1	215	CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3	CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3	["CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3"]	valid	opera_ws	opera_ws/WS_QR.csv	215	1
100261	68-22-4	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C	Norethindrone	DTXSID9023380	DTXCID303380	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)C#C	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3	VIKNJXKGJWUCNN-UHFFFAOYSA-N		0	524\|357389\|359463\|361457\|363428	-4.591890674423912	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	68-22-4\|?	1	218	CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)C#C	C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C	["C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C"]	valid	opera_ws	opera_ws/WS_QR.csv	218	1
100267	69-53-4	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O	Ampicillin	DTXSID4022602	DTXCID202602	CC1(C)SC2C(NC(=O)C(N)C3C=CC=CC=3)C(=O)N2C1C(O)=O	InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)	AVKUERGKIZMTKX-UHFFFAOYSA-N		0	528\|359403\|362888	-1.5395698839369538	21	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	69-53-4\|?	1	222	CC1(C)SC2C(NC(=O)C(N)C3C=CC=CC=3)C(=O)N2C1C(O)=O	CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O	["CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	222	1
100296	72-54-8	ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	p,p'-DDD	DTXSID4020373	DTXCID60373	ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1	InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H	AHJKRLASYNVKDZ-UHFFFAOYSA-N		0	553\|357215\|361646\|363147	-6.550125590826093	25	BIGGAR,JW & RIGGS,RI (1974)\|?	72-54-8\|?	1	244	ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1	Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1	["Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1"]	valid	opera_ws	opera_ws/WS_QR.csv	244	1
100297	72-55-9	ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	p,p'-DDE	DTXSID9020374	DTXCID90374	ClC(Cl)=C(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1	InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H	UCNVFOCBFJOQAL-UHFFFAOYSA-N		0	554\|357197\|361611\|362865	-6.780060760906558	25	YALKOWSKY,SH & HE,Y (2003)\|?	72-55-9\|?	1	245	ClC(Cl)=C(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1	ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	["ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1"]	valid	opera_ws	opera_ws/WS_QR.csv	245	1
100311	74-86-2	C#C	Ethyne	DTXSID6026379	DTXCID906379	C#C	InChI=1S/C2H2/c1-2/h1-2H	HSFWRNGVRCDJHI-UHFFFAOYSA-N		0	567\|358063	-0.5232004561840435	20	YALKOWSKY,SH & HE,Y (2003)\|?	74-86-2\|?	1	258	C#C	C#C	["C#C"]	valid	opera_ws	opera_ws/WS_QR.csv	258	1
100315	74-90-8	C#N	Hydrogen cyanide	DTXSID9024148	DTXCID004148	C#N	InChI=1S/CHN/c1-2/h1H	LELOWRISYMNNSU-UHFFFAOYSA-N		0	571\|359896	1.5693717450892182	25	METCALF,RL (1978)\|?	74-90-8\|?	1	262	C#N	C#N	["C#N"]	valid	opera_ws	opera_ws/WS_QR.csv	262	1
100324	75-03-6	CCI	Ethane, iodo-	DTXSID9058783	DTXCID1047730	CCI	InChI=1S/C2H5I/c1-2-3/h2H2,1H3	HVTICUPFWKNHNG-UHFFFAOYSA-N		0	579\|357849\|359122\|361989	-1.5977412535569937	25	HORVATH,AL ET AL. (1999)\|?	75-03-6\|?	1	270	CCI	CCI	["CCI"]	valid	opera_ws	opera_ws/WS_QR.csv	270	1
100327	75-07-0	CC=O	Acetaldehyde	DTXSID5039224	DTXCID202	CC=O	InChI=1S/C2H4O/c1-2-3/h2H,1H3	IKHGUXGNUITLKF-UHFFFAOYSA-N		0	582\|360123\|362515	1.2079614897356208	25	RIDDICK,JA ET AL. (1986)\|?	75-07-0\|?	1	273	CC=O	CC=O	["CC=O"]	valid	opera_ws	opera_ws/WS_QR.csv	273	1
100331	75-12-7	NC=O	Formamide	DTXSID8025337	DTXCID805337	NC=O	InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)	ZHNUHDYFZUAESO-UHFFFAOYSA-N		0	586\|360636	1.348323970500953	25	EBERLING,CL (1980)\|?	75-12-7\|?	1	277	NC=O	NC=O	["NC=O"]	valid	opera_ws	opera_ws/WS_QR.csv	277	1
100344	75-34-3	CC(Cl)Cl	1,1-Dichloroethane	DTXSID1020437	DTXCID10437	CC(Cl)Cl	InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3	SCYULBFZEHDVBN-UHFFFAOYSA-N		0	596\|357900\|358896\|361290\|363052	-1.2902132690077845	25	HORVATH,AL ET AL. (1999)\|?	75-34-3\|?	1	287	CC(Cl)Cl	CC(Cl)Cl	["CC(Cl)Cl"]	valid	opera_ws	opera_ws/WS_QR.csv	287	1
100354	75-55-8	CC1CN1	Propyleneimine	DTXSID8024286	DTXCID604286	CC1CN1	InChI=1S/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3	OZDGMOYKSFPLSE-UHFFFAOYSA-N		0	606	1.2434002233107802		KIRK-OTHMER; 4th ed, 14: 3 (1995)	75-55-8	1	297	CC1CN1	CC1CN1	["CC1CN1"]	valid	opera_ws	opera_ws/WS_QR.csv	297	1
100364	75-73-0	FC(F)(F)F	Carbon tetrafluoride	DTXSID2041757	DTXCID0021757	FC(F)(F)F	InChI=1S/CF4/c2-1(3,4)5	TXEYQDLBPFQVAA-UHFFFAOYSA-N		0	616\|357054\|357055\|357056\|357505\|361494	-3.6724870219552077	25	HORVATH,AL (1982)\|?	75-73-0\|?	1	307	FC(F)(F)F	FC(F)(F)F	["FC(F)(F)F"]	valid	opera_ws	opera_ws/WS_QR.csv	307	1
100365	75-75-2	CS(O)(=O)=O	Methanesulfonic acid	DTXSID4026422	DTXCID806422	CS(O)(=O)=O	InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)	AFVFQIVMOAPDHO-UHFFFAOYSA-N		0	617	1.0173005152419363	20	SEIDELL,A (1941)	75-75-2	1	308	CS(O)(=O)=O	CS(=O)(=O)O	["CS(=O)(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	308	1
100374	75-89-8	OCC(F)(F)F	2,2,2-Trifluoroethanol	DTXSID0021751	DTXCID401751	OCC(F)(F)F	InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2	RHQDFWAXVIIEBN-UHFFFAOYSA-N		0	625\|357059\|360150	0.9999137035032046	25	KIRK-OTHMER; (3rd ed) 10:872 (1980)\|?	75-89-8\|?	1	316	OCC(F)(F)F	OCC(F)(F)F	["OCC(F)(F)F"]	valid	opera_ws	opera_ws/WS_QR.csv	316	1
100384	76-06-2	[O-][N+](=O)C(Cl)(Cl)Cl	Chloropicrin	DTXSID0020315	DTXCID00315	[O-][N+](=O)C(Cl)(Cl)Cl	InChI=1S/CCl3NO2/c2-1(3,4)5(6)7	LFHISGNCFUNFFM-UHFFFAOYSA-N		0	634\|360310\|362430	-1.7453627702003351	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	76-06-2\|?	1	324	[O-][N+](=O)C(Cl)(Cl)Cl	O=[N+]([O-])C(Cl)(Cl)Cl	["O=[N+]([O-])C(Cl)(Cl)Cl"]	valid	opera_ws	opera_ws/WS_QR.csv	324	1
100385	76-11-9	FC(F)(Cl)C(Cl)(Cl)Cl	1,1,1,2-Tetrachloro-2,2-difluoroethane	DTXSID90861622	DTXCID60810521	FC(F)(Cl)C(Cl)(Cl)Cl	InChI=1S/C2Cl4F2/c3-1(4,5)2(6,7)8	SLGOCMATMKJJCE-UHFFFAOYSA-N		0	635\|361047	-3.3095519095694246	25	ROY,WR & GRIFFIN,RA (1985)\|?	76-11-9\|?	1	325	FC(F)(Cl)C(Cl)(Cl)Cl	FC(F)(Cl)C(Cl)(Cl)Cl	["FC(F)(Cl)C(Cl)(Cl)Cl"]	valid	opera_ws	opera_ws/WS_QR.csv	325	1
100393	76-22-2\|464-49-3	CC1(C)C2CC(=O)C1(C)CC2\|CC1(C)[C@H]2CC(=O)[C@]1(C)CC2	Camphor	DTXSID5030955\|DTXSID4024721	DTXCID3010955\|DTXCID804721	CC1(C)C2CC(=O)C1(C)CC2	InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3	DSSYKIVIOFKYAU-UHFFFAOYSA-N		0	641\|1869\|357787\|358404\|359355	-2.2454180030344553	25	YALKOWSKY,SH & HE,Y (2003)\|?	76-22-2\|464-49-3\|?	1	331	CC1(C)C2CC(=O)C1(C)CC2	CC12CCC(CC1=O)C2(C)C	["CC12CCC(CC1=O)C2(C)C"]	valid	opera_ws	opera_ws/WS_QR.csv	331	1
100398	76-40-4	CC(Cl)C(Cl)(Cl)C(O)O	2,2,3-TRICHLORO-1,1-BUTANEDIOL	DTXSID00875573	DTXCID801013694	CC(Cl)C(Cl)(Cl)C(O)O	InChI=1S/C4H7Cl3O2/c1-2(5)4(6,7)3(8)9/h2-3,8-9H,1H3	QVYLNOUOIXTUGA-UHFFFAOYSA-N		0	645	-0.8665984270385232	20	STEPHEN,H & STEPHEN,T (1963)	76-40-4	1	335	CC(Cl)C(Cl)(Cl)C(O)O	CC(Cl)C(Cl)(Cl)C(O)O	["CC(Cl)C(Cl)(Cl)C(O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	335	1
100400	76-57-3	COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C	Codeine	DTXSID2020341	DTXCID40341	COC1C=CC2CC3C4C=CC(O)C5OC=1C=2C45CCN3C	InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3	OROGSEYTTFOCAN-UHFFFAOYSA-N		0	647\|357860\|358454\|359339\|363411	-1.5203972149470584	20	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	76-57-3\|?	1	337	COC1C=CC2CC3C4C=CC(O)C5OC=1C=2C45CCN3C	COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341	["COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341"]	valid	opera_ws	opera_ws/WS_QR.csv	337	1
100404	76-82-4	Cc1cc(ccc1N)C(O)(c1ccc(N)cc1)c1ccc(N)cc1	C.I. Basic Violet 14, carbinol	DTXSID90226898	DTXCID20149389	CC1C=C(C=CC=1N)C(O)(C1C=CC(N)=CC=1)C1C=CC(N)=CC=1	InChI=1S/C20H21N3O/c1-13-12-16(6-11-19(13)23)20(24,14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,24H,21-23H2,1H3	OYHZNLZYIRSDHN-UHFFFAOYSA-N		0	651	-3.027199838920808	20	BEILSTEIN	76-82-4	1	341	CC1C=C(C=CC=1N)C(O)(C1C=CC(N)=CC=1)C1C=CC(N)=CC=1	Cc1cc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N	["Cc1cc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N"]	valid	opera_ws	opera_ws/WS_QR.csv	341	1
100407	76-93-7	OC(=O)C(O)(c1ccccc1)c1ccccc1	Benzilic acid	DTXSID0058805	DTXCID9047837	OC(=O)C(O)(C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)	UKXSKSHDVLQNKG-UHFFFAOYSA-N		0	653\|358983\|361555	-2.209638245953698	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	76-93-7\|?	1	343	OC(=O)C(O)(C1C=CC=CC=1)C1C=CC=CC=1	O=C(O)C(O)(c1ccccc1)c1ccccc1	["O=C(O)C(O)(c1ccccc1)c1ccccc1"]	valid	opera_ws	opera_ws/WS_QR.csv	343	1
100418	77-49-6	CC(CO)(CO)[N+]([O-])=O	2-Methyl-2-nitro-1,3-propanediol	DTXSID5041437	DTXCID3021437	CC(CO)(CO)[N+]([O-])=O	InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3	LOTYADDQWWVBDJ-UHFFFAOYSA-N		0	664\|320057	0.7716261035326542	20	DEWEY,RH & BOLLMEIER,AFJR (1978)\|?	77-49-6\|?	1	354	CC(CO)(CO)[N+]([O-])=O	CC(CO)(CO)[N+](=O)[O-]	["CC(CO)(CO)[N+](=O)[O-]"]	valid	opera_ws	opera_ws/WS_QR.csv	354	1
100428	77-93-0	CCOC(=O)C(O)(CC(=O)OCC)CC(=O)OCC	Triethyl citrate	DTXSID0040701	DTXCID8020701	CCOC(=O)C(O)(CC(=O)OCC)CC(=O)OCC	InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3	DOOTYTYQINUNNV-UHFFFAOYSA-N		0	671	-0.61575055654025		HAWLEY'S COND. CHEM. DICT. (1993)	77-93-0	1	361	CCOC(=O)C(O)(CC(=O)OCC)CC(=O)OCC	CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC	["CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC"]	valid	opera_ws	opera_ws/WS_QR.csv	361	1
100435	78-44-4	CCCC(C)(COC(N)=O)COC(=O)NC(C)C	Carisoprodol	DTXSID8024733	DTXCID904733	CCCC(C)(COC(N)=O)COC(=O)NC(C)C	InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)	OFZCIYFFPZCNJE-UHFFFAOYSA-N		0	676\|360626	-2.9388513393315985	25	MERCK INDEX (1996)\|?	78-44-4\|?	1	366	CCCC(C)(COC(N)=O)COC(=O)NC(C)C	CCCC(C)(COC(N)=O)COC(=O)NC(C)C	["CCCC(C)(COC(N)=O)COC(=O)NC(C)C"]	valid	opera_ws	opera_ws/WS_QR.csv	366	1
100436	78-46-6	CCCCP(=O)(OCCCC)OCCCC	Dibutyl butylphosphonate	DTXSID6052536	DTXCID3031109	CCCCP(=O)(OCCCC)OCCCC	InChI=1S/C12H27O3P/c1-4-7-10-14-16(13,12-9-6-3)15-11-8-5-2/h4-12H2,1-3H3	JPGXOMADPRULAC-UHFFFAOYSA-N		0	677\|360884	-2.699235085702512	25	BEILSTEIN\|?	78-46-6\|?	1	367	CCCCP(=O)(OCCCC)OCCCC	CCCCOP(=O)(CCCC)OCCCC	["CCCCOP(=O)(CCCC)OCCCC"]	valid	opera_ws	opera_ws/WS_QR.csv	367	1
100440	78-59-1	CC1CC(C)(C)CC(=O)C=1	Isophorone	DTXSID8020759	DTXCID40759	CC1CC(C)(C)CC(=O)C=1	InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3	HJOVHMDZYOCNQW-UHFFFAOYSA-N		0	681\|357931\|358284\|359919\|362434	-1.0440384729830061	25	PARRISH,CF (1983)\|?	78-59-1\|?	1	371	CC1CC(C)(C)CC(=O)C=1	CC1=CC(=O)CC(C)(C)C1	["CC1=CC(=O)CC(C)(C)C1"]	valid	opera_ws	opera_ws/WS_QR.csv	371	1
100473	79-27-6	BrC(Br)C(Br)Br	1,1,2,2-Tetrabromoethane	DTXSID1026083	DTXCID206083	BrC(Br)C(Br)Br	InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H	QXSZNDIIPUOQMB-UHFFFAOYSA-N		0	713\|357661\|360638	-2.716554988087754	25	HORVATH,AL ET AL. (1999)\|?	79-27-6\|?	1	403	BrC(Br)C(Br)Br	BrC(Br)C(Br)Br	["BrC(Br)C(Br)Br"]	valid	opera_ws	opera_ws/WS_QR.csv	403	1
100476	79-34-5	ClC(Cl)C(Cl)Cl	1,1,2,2-Tetrachloroethane	DTXSID7021318	DTXCID201318	ClC(Cl)C(Cl)Cl	InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H	QPFMBZIOSGYJDE-UHFFFAOYSA-N		0	716\|357822\|359074\|361786	-1.7557878501246704	25	HORVATH,AL ET AL. (1999)\|?	79-34-5\|?	1	406	ClC(Cl)C(Cl)Cl	ClC(Cl)C(Cl)Cl	["ClC(Cl)C(Cl)Cl"]	valid	opera_ws	opera_ws/WS_QR.csv	406	1
100477	79-41-4	CC(=C)C(O)=O	Methacrylic acid	DTXSID3025542	DTXCID505542	CC(=C)C(O)=O	InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)	CERQOIWHTDAKMF-UHFFFAOYSA-N		0	717\|358174\|359648	0.01241155745515545	20	RIDDICK,JA ET AL. (1986)\|?	79-41-4\|?	1	407	CC(=C)C(O)=O	C=C(C)C(=O)O	["C=C(C)C(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	407	1
100481	79-83-4	CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O	Pantothenic acid	DTXSID9023417	DTXCID203417	CC(C)(CO)C(O)C(=O)NCCC(O)=O	InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)	GHOKWGTUZJEAQD-UHFFFAOYSA-N		0	721	0.6591000624370766		MERCK INDEX (1996)	79-83-4	1	411	CC(C)(CO)C(O)C(=O)NCCC(O)=O	CC(C)(CO)C(O)C(=O)NCCC(=O)O	["CC(C)(CO)C(O)C(=O)NCCC(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	411	1
100492	80-43-3	CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1	Dicumyl peroxide	DTXSID1025017	DTXCID605017	CC(C)(OOC(C)(C)C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C18H22O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3	XMNIXWIUMCBBBL-UHFFFAOYSA-N		0	727\|361590	-5.769374877662729	25	CHEMICALS INSPECTION AND TESTING INSTITU (1992)\|?	80-43-3\|?	1	417	CC(C)(OOC(C)(C)C1C=CC=CC=1)C1C=CC=CC=1	CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1	["CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1"]	valid	opera_ws	opera_ws/WS_QR.csv	417	1
100512	82-02-0	CC1=CC(=O)c2c(O1)c(OC)c1occc1c2OC	Khellin	DTXSID9045267	DTXCID7025267	CC1=CC(=O)C2C(O1)=C(OC)C1OC=CC=1C=2OC	InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3	HSMPDPBYAYSOBC-UHFFFAOYSA-N		0	744\|357716\|358496\|360340\|363426	-2.5236027533492074	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	82-02-0\|?	1	433	CC1=CC(=O)C2C(O1)=C(OC)C1OC=CC=1C=2OC	COc1c2occc2c(OC)c2c(=O)cc(C)oc12	["COc1c2occc2c(OC)c2c(=O)cc(C)oc12"]	valid	opera_ws	opera_ws/WS_QR.csv	433	1
100514	82-48-4	OS(=O)(=O)c1cccc2c1C(=O)c1c(cccc1S(O)(=O)=O)C2=O	1,8-Anthracenedisulfonic acid, 9,10-dihydro-9,10-dioxo-	DTXSID3058876	DTXCID1048253	OS(=O)(=O)C1=CC=CC2=C1C(=O)C1C(=CC=CC=1S(O)(=O)=O)C2=O	InChI=1S/C14H8O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)12-8(13)4-2-6-10(12)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)	IJNPIHLZSZCGOC-UHFFFAOYSA-N		0	746\|359965	1.258636108094513	25	SEIDELL,A (1941)\|?	82-48-4\|?	1	435	OS(=O)(=O)C1=CC=CC2=C1C(=O)C1C(=CC=CC=1S(O)(=O)=O)C2=O	O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O	["O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	435	1
100515	82-66-6	O=C(C1C(=O)c2ccccc2C1=O)C(c1ccccc1)c1ccccc1	Diphacinone	DTXSID4032378	DTXCID2012378	O=C(C1C(=O)C2C=CC=CC=2C1=O)C(C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H	JYGLAHSAISAEAL-UHFFFAOYSA-N		0	747\|363169	-6.052461075171854		TOMLIN,C (1994)\|?	82-66-6\|?	1	436	O=C(C1C(=O)C2C=CC=CC=2C1=O)C(C1C=CC=CC=1)C1C=CC=CC=1	O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1	["O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1"]	valid	opera_ws	opera_ws/WS_QR.csv	436	1
100519	83-07-8	CN1C(C)=C(N)C(=O)N1c1ccccc1	Ampyrone	DTXSID8048860	DTXCID1028786	CN1C(C)C(=N)C(=O)N1C1C=CC=CC=1	InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-8,12H,1-2H3	NALBNRYDQPVIQB-UHFFFAOYSA-N		0	751\|358188\|359609	0.16313135242737048	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	83-07-8\|?	1	440	CN1C(C)C(=N)C(=O)N1C1C=CC=CC=1	CC1C(=N)C(=O)N(c2ccccc2)N1C	["CC1C(=N)C(=O)N(c2ccccc2)N1C"]	valid	opera_ws	opera_ws/WS_QR.csv	440	1
100540	84-60-6	Oc1cc2c(cc1)C(=O)c1cc(O)ccc1C2=O	2,6-Dihdroxyanthraquinone	DTXSID6036546	DTXCID4016546	OC1=CC2=C(C=C1)C(=O)C1C=C(O)C=CC=1C2=O	InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H	APAJFZPFBHMFQR-UHFFFAOYSA-N		0	767\|360716	-5.889305949432147	25	STEPHEN,H & STEPHEN,T (1963)\|?	84-60-6\|?	1	455	OC1=CC2=C(C=C1)C(=O)C1C=C(O)C=CC=1C2=O	O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21	["O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21"]	valid	opera_ws	opera_ws/WS_QR.csv	455	1
100541	84-61-7	O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1	Dicyclohexyl phthalate	DTXSID5025021	DTXCID505021	O=C(OC1CCCCC1)C1C=CC=CC=1C(=O)OC1CCCCC1	InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2	VOWAEIGWURALJQ-UHFFFAOYSA-N		0	768	-4.916999330423466	24	YALKOWSKY,SH & DANNENFELSER,RM (1992)	84-61-7	1	456	O=C(OC1CCCCC1)C1C=CC=CC=1C(=O)OC1CCCCC1	O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1	["O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1"]	valid	opera_ws	opera_ws/WS_QR.csv	456	1
100543	84-65-1	O=C1c2ccccc2C(=O)c2ccccc12	Anthraquinone	DTXSID3020095	DTXCID9095	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	770\|357309\|361154\|362475	-5.489593272399641	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	84-65-1\|?	1	458	O=C1C2C=CC=CC=2C(=O)C2C=CC=CC1=2	O=C1c2ccccc2C(=O)c2ccccc21	["O=C1c2ccccc2C(=O)c2ccccc21"]	valid	opera_ws	opera_ws/WS_QR.csv	458	1
100548	84-77-5	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC	Didecyl phthalate	DTXSID3026512	DTXCID706512	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	775	-9.307599937923685	25	ELLINGTON,JJ (1999)	84-77-5	1	463	CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC	["CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC"]	valid	opera_ws	opera_ws/WS_QR.csv	463	1
100554	85-34-7	OC(=O)Cc1c(Cl)c(Cl)ccc1Cl	Chlorfenac	DTXSID2040284	DTXCID0020284	OC(=O)CC1C(Cl)=C(Cl)C=CC=1Cl	InChI=1S/C8H5Cl3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)	QZXCCPZJCKEPSA-UHFFFAOYSA-N		0	781\|358436\|360214\|362308	-3.457060858161813	28	WORTHING,CR & WALKER,SB (1987)\|?	85-34-7\|?	1	469	OC(=O)CC1C(Cl)=C(Cl)C=CC=1Cl	O=C(O)Cc1c(Cl)ccc(Cl)c1Cl	["O=C(O)Cc1c(Cl)ccc(Cl)c1Cl"]	valid	opera_ws	opera_ws/WS_QR.csv	469	1
100557	85-44-9	O=C1OC(=O)c2ccccc12	Phthalic anhydride	DTXSID2021159	DTXCID401159	O=C1OC(=O)C2C=CC=CC1=2	InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H	LGRFSURHDFAFJT-UHFFFAOYSA-N		0	783\|357878\|358516\|360343	-1.3845160689618905	25	TOWLE,PH ET AL. (1968)\|?	85-44-9\|?	1	471	O=C1OC(=O)C2C=CC=CC1=2	O=C1OC(=O)c2ccccc21	["O=C1OC(=O)c2ccccc21"]	valid	opera_ws	opera_ws/WS_QR.csv	471	1
100560	85-68-7	CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1	Butyl benzyl phthalate\|Benzyl butyl phthalate	DTXSID3020205	DTXCID70205	CCCCOC(=O)C1C=CC=CC=1C(=O)OCC1C=CC=CC=1	InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3	IRIAEXORFWYRCZ-UHFFFAOYSA-N		0	786\|357266\|361951	-5.254960471066454	25	HOWARD,PH ET AL. (1985)\|?	85-68-7\|?	1	474	CCCCOC(=O)C1C=CC=CC=1C(=O)OCC1C=CC=CC=1	CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1	["CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1"]	valid	opera_ws	opera_ws/WS_QR.csv	474	1
100565	85-79-0	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[n]1	Dibucaine	DTXSID3045271	DTXCID1025271	CCCCOC1=CC(C(=O)NCCN(CC)CC)=C2C=CC=CC2=N1	InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)	PUFQVTATUTYEAL-UHFFFAOYSA-N		0	790\|358875	-3.806299452484598	21	BEILSTEIN\|?	85-79-0\|?	1	478	CCCCOC1=CC(C(=O)NCCN(CC)CC)=C2C=CC=CC2=N1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1	["CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1"]	valid	opera_ws	opera_ws/WS_QR.csv	478	1
100575	86-74-8	c1cccc2[nH]c3ccccc3c21	Carbazole	DTXSID4020248	DTXCID40248	C1=CC=CC2NC3=CC=CC=C3C=21	InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H	UJOBWOGCFQCDNV-UHFFFAOYSA-N		0	797\|357294\|360408	-5.069538042202643	25	AINSWORTH,CC ET AL. (1989)\|?	86-74-8\|?	1	485	C1=CC=CC2NC3=CC=CC=C3C=21	c1ccc2c(c1)[nH]c1ccccc12	["c1ccc2c(c1)[nH]c1ccccc12"]	valid	opera_ws	opera_ws/WS_QR.csv	485	1
100590	87-51-4	OC(=O)Cc1c[nH]c2ccccc21	Indole-3-acetic acid	DTXSID5020738	DTXCID70738	OC(=O)CC1=CNC2C=CC=CC=21	InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)	SEOVTRFCIGRIMH-UHFFFAOYSA-N		0	809\|359164\|363272	-2.0691567940377604	20	SHIU,WY ET AL. (1990)\|?	87-51-4\|?	1	496	OC(=O)CC1=CNC2C=CC=CC=21	O=C(O)Cc1c[nH]c2ccccc12	["O=C(O)Cc1c[nH]c2ccccc12"]	valid	opera_ws	opera_ws/WS_QR.csv	496	1
100591	87-61-6	Clc1c(Cl)cccc1Cl	1,2,3-Trichlorobenzene	DTXSID8026193	DTXCID706193	ClC1C=CC=C(Cl)C=1Cl	InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H	RELMFMZEBKVZJC-UHFFFAOYSA-N		0	810\|357445\|359090\|359398\|361863	-3.9685901561447023	25	CHIOU,CT ET AL. (1986)\|?	87-61-6\|?	1	497	ClC1C=CC=C(Cl)C=1Cl	Clc1cccc(Cl)c1Cl	["Clc1cccc(Cl)c1Cl"]	valid	opera_ws	opera_ws/WS_QR.csv	497	1
100595	87-66-1	Oc1c(O)cccc1O	Pyrogallol	DTXSID6025983	DTXCID905983	OC1C=CC=C(O)C=1O	InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	WQGWDDDVZFFDIG-UHFFFAOYSA-N		0	814\|359992	0.6048022778805977	25	YALKOWSKY,SH & HE,Y (2003)\|?	87-66-1\|?	1	501	OC1C=CC=C(O)C=1O	Oc1cccc(O)c1O	["Oc1cccc(O)c1O"]	valid	opera_ws	opera_ws/WS_QR.csv	501	1
100608	88-09-5	CCC(CC)C(O)=O	2-Ethylbutyric acid	DTXSID2041418	DTXCID0021418	CCC(CC)C(O)=O	InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)	OXQGTIUCKGYOAA-UHFFFAOYSA-N		0	824\|358618	-0.8098995315121957	20	RIEMENSCHNEIDER,W (1986)\|?	88-09-5\|?	1	512	CCC(CC)C(O)=O	CCC(CC)C(=O)O	["CCC(CC)C(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	512	1
100619	88-73-3	[O-][N+](=O)c1ccccc1Cl	1-Chloro-2-nitrobenzene	DTXSID0020280	DTXCID80280	[O-][N+](=O)C1C=CC=CC=1Cl	InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H	BFCFYVKQTRLZHA-UHFFFAOYSA-N		0	832\|360191	-2.7230761988513503	25	YALKOWSKY,SH & DANNENFELSER,RM (1992)\|?	88-73-3\|?	1	520	[O-][N+](=O)C1C=CC=CC=1Cl	O=[N+]([O-])c1ccccc1Cl	["O=[N+]([O-])c1ccccc1Cl"]	valid	opera_ws	opera_ws/WS_QR.csv	520	1
100622	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	835\|357550\|358376\|360415\|362734	-3.5487425691841508	25	WSSA (1983)\|?	88-85-7\|?	1	523	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_ws	opera_ws/WS_QR.csv	523	1
100626	88-99-3	OC(=O)c1ccccc1C(O)=O	Phthalic acid	DTXSID8021484	DTXCID901484	OC(=O)C1=CC=CC=C1C(O)=O	InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)	XNGIFLGASWRNHJ-UHFFFAOYSA-N		0	838\|358187\|360176\|363386	-1.5862817339980637	25	YALKOWSKY,SH & HE,Y (2003)\|?	88-99-3\|?	1	526	OC(=O)C1=CC=CC=C1C(O)=O	O=C(O)c1ccccc1C(=O)O	["O=C(O)c1ccccc1C(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	526	1
100631	89-51-0	OC(=O)c1ccccc1CC(O)=O	Benzeneacetic acid, 2-carboxy-	DTXSID4058990	DTXCID8048658	OC(=O)C1C=CC=CC=1CC(O)=O	InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)	ZHQLTKAVLJKSKR-UHFFFAOYSA-N		0	841	-1.0514999884207668	20	BEILSTEIN	89-51-0	1	529	OC(=O)C1C=CC=CC=1CC(O)=O	O=C(O)Cc1ccccc1C(=O)O	["O=C(O)Cc1ccccc1C(=O)O"]	valid	opera_ws	opera_ws/WS_QR.csv	529	1
100635	89-64-5	[O-][N+](=O)c1cc(Cl)ccc1O	4-Chloro-2-nitrophenol	DTXSID4058996	DTXCID2048664	[O-][N+](=O)C1C=C(Cl)C=CC=1O	InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H	NWSIFTLPLKCTSX-UHFFFAOYSA-N		0	844	-3.0902001497024836	20	SCHWARZENBACH,RP ET AL. (1988)	89-64-5	1	532	[O-][N+](=O)C1C=C(Cl)C=CC=1O	O=[N+]([O-])c1cc(Cl)ccc1O	["O=[N+]([O-])c1cc(Cl)ccc1O"]	valid	opera_ws	opera_ws/WS_QR.csv	532	1

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OPERA WS_QR observed endpoints

Explicitly selected observed endpoint columns from the original OPERA SDF distribution. Other source columns, including model predictions where present, remain metadata.

Processed copy of opera_ws from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.

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)

Data quality

Grade: care (rough; rules on the hub page).

info: experiment. Label origin from the source's tags.
good: valid structures. Rows RDKit cannot parse (kept in quarantine).
warn: 23% undefined stereo. Molecules with at least one unassigned stereocenter (BACE: 71%).
good: 5,216 labeled molecules. Median molecules with a label per task.
good: 94% agree with esol. Aqueous solubility: on 1,007 shared molecules, 94% agree within ±0.5 log10(mol/L) (MAE 0.11, r = 0.99).
good: 94% agree with aqsoldb. Aqueous solubility: on 4,200 shared molecules, 94% agree within ±0.5 log10(mol/L) (MAE 0.10, r = 0.99).
warn: split shares 9 structures. The source defines a split; shared structures between its parts leak information.

Tables

Config	Splits	Rows	Targets
`000_WS_QR`	test, train	5,269	`LogMolar` (regression, not_verified)

data/ holds parseable rows with identical rows collapsed. observations/ holds every source row, including unparseable structures, for auditing. Added columns: SMILES_original, SMILES_canonical (RDKit; stereo, salts, and * kept), structure_key (JSON list of canonical components; use it to deduplicate or group), structure_status, wildcard_atom_count, source_row_first, observation_count, source_dataset, source_table. All original columns are strings, so censored values such as <10 survive; cast labels yourself.

Load

from torch_molecule.datasets import load_dataset
data = load_dataset("opera_ws")

from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-opera_ws", "000_WS_QR")

Known issues

0 SDF records could not be decoded; original SDF retained.
Experimental endpoints are explicitly selected; model consensus and predictions are not targets.
Retain Tr_1_Tst_0 and other source split fields; missing/sentinel values and endpoint units need application-specific checks.
Repository distribution is a combination of historical releases, not necessarily all OPERA 2.9.5 training updates.

License

Not stated by the source. Redistributed with the collection maintainer's approval; check the original source (https://github.com/kmansouri/OPERA) for its terms before reuse.

Citation

Cite the original study and data source:

OPERA: models for predicting physicochemical properties and environmental fate endpoints

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Molecular Datasets

Collection

Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 206 items • Updated 1 day ago