Datasets:
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 | wildcard_atom_count 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100001 | 50-00-0 | C=O | Formaldehyde | DTXSID7020637 | DTXCID30637 | C=O | InChI=1S/CH2O/c1-2/h1H2 | WSFSSNUMVMOOMR-UHFFFAOYSA-N | 0 | 303|361286|362587 | 1.1670818568256318 | 20 | PICKRELL,JA ET AL. (1983)|? | 50-00-0|? | 1 | 1 | C=O | C=O | ["C=O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 1 | 1 | |
100019 | 50-33-9 | CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | Phenylbutazone | DTXSID9021136 | DTXCID601136 | CCCCC1C(=O)N(C2C=CC=CC=2)N(C2C=CC=CC=2)C1=O | InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 | VYMDGNCVAMGZFE-UHFFFAOYSA-N | 0 | 320|357485|358566|359272|362749 | -3.577208174441055 | 25 | YALKOWSKY,SH & HE,Y (2003)|? | 50-33-9|? | 1 | 17 | CCCCC1C(=O)N(C2C=CC=CC=2)N(C2C=CC=CC=2)C1=O | CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | ["CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 17 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 18 | 1 | |
100021 | 50-36-2 | COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2C | Cocaine | DTXSID2038443 | DTXCID501030562 | COC(=O)C1C2CCC(CC1OC(=O)C1C=CC=CC=1)N2C | InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 | ZPUCINDJVBIVPJ-UHFFFAOYSA-N | 0 | 322|358782|359444|363353 | -2.240472167786205 | 22 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 50-36-2|? | 1 | 19 | COC(=O)C1C2CCC(CC1OC(=O)C1C=CC=CC=1)N2C | COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C | ["COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 19 | 1 | |
100024 | 50-48-6 | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | Amitriptyline | DTXSID7022594 | DTXCID502594 | CN(C)CC/C=C1/C2=CC=CC=C2CCC2C=CC=CC=2/1 | InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 | KRMDCWKBEZIMAB-UHFFFAOYSA-N | 0 | 325|358603|359497 | -4.571500794446903 | 24 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 50-48-6|? | 1 | 22 | CN(C)CC/C=C1/C2=CC=CC=C2CCC2C=CC=CC=2/1 | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | ["CN(C)CCC=C1c2ccccc2CCc2ccccc21"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 22 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 25 | 1 | |
100037 | 59-23-4|50-99-7 | OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O|OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O | D-Glucose | DTXSID0023088|DTXSID7022910 | DTXCID301437051|DTXCID707720 | OCC(O)C(O)C(O)C(O)C=O | InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 | GZCGUPFRVQAUEE-UHFFFAOYSA-N | 0 | 444|358086 | 0.6753625946039062 | 23 | MULLIN,JW (1972)|? | 50-99-7|59-23-4|492-62-6|3458-28-4|? | 1 | 31 | OCC(O)C(O)C(O)C(O)C=O | O=CC(O)C(O)C(O)C(O)CO | ["O=CC(O)C(O)C(O)C(O)CO"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 31 | 1 | |
100045 | 51-36-5 | OC(=O)c1cc(Cl)cc(Cl)c1 | 3,5-Dichlorobenzoic acid | DTXSID4024981 | DTXCID004981 | OC(=O)C1C=C(Cl)C=C(Cl)C=1 | InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11) | CXKCZFDUOYMOOP-UHFFFAOYSA-N | 0 | 340 | -3.1136999550381637 | YALKOWSKY,SH & DANNENFELSER,RM (1992) | 51-36-5 | 1 | 38 | OC(=O)C1C=C(Cl)C=C(Cl)C=1 | O=C(O)c1cc(Cl)cc(Cl)c1 | ["O=C(O)c1cc(Cl)cc(Cl)c1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 38 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 43 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 46 | 1 | |
100057 | 52-21-1 | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C | Prednisolone acetate | DTXSID3023502 | DTXCID103502 | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C | InChI=1S/C23H30O6/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/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3 | LRJOMUJRLNCICJ-UHFFFAOYSA-N | 0 | 350|357402|361654 | -4.369590555693874 | 25 | YALKOWSKY,SH & VALVANI,SC (1980)|? | 52-21-1|? | 1 | 48 | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C | ["CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 48 | 1 | |
100059 | 52-31-3 | CCC1(C2CCCCC=2)C(=O)NC(=O)NC1=O | Cyclobarbital | DTXSID9022865 | DTXCID602865 | CCC1(C2CCCCC=2)C(=O)NC(=O)NC1=O | InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17) | WTYGAUXICFETTC-UHFFFAOYSA-N | 0 | 352|358743|359436|360888 | -2.1763035555419923 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 52-31-3|? | 1 | 50 | CCC1(C2CCCCC=2)C(=O)NC(=O)NC1=O | CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O | ["CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 50 | 1 | |
100064 | 52-67-5 | CC(C)(S)[C@@H](N)C(O)=O | D-Penicillamine | DTXSID6037069 | DTXCID4017069 | CC(C)(S)C(N)C(O)=O | InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8) | VVNCNSJFMMFHPL-UHFFFAOYSA-N | 0 | 356|358268|359279 | -0.12878130178144356 | 20 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 52-67-5|? | 1 | 54 | CC(C)(S)C(N)C(O)=O | CC(C)(S)C(N)C(=O)O | ["CC(C)(S)C(N)C(=O)O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 54 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 76 | 1 | |
100089 | 56-12-2 | NCCCC(O)=O | 4-Aminobutanoic acid | DTXSID6035106 | DTXCID4015106 | NCCCC(O)=O | InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) | BTCSSZJGUNDROE-UHFFFAOYSA-N | 0 | 380|360402 | 1.1004859816125137 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 56-12-2|? | 1 | 77 | NCCCC(O)=O | NCCCC(=O)O | ["NCCCC(=O)O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 77 | 1 | |
100091 | 56-25-7 | C[C@]12C3CCC(O3)[C@@]1(C)C(=O)OC2=O | Cantharidin | DTXSID7041752 | DTXCID5021752 | CC12C3CCC(O3)C1(C)C(=O)OC2=O | InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3 | DHZBEENLJMYSHQ-UHFFFAOYSA-N | 0 | 382 | -3.81560103581873 | 20 | YALKOWSKY,SH & DANNENFELSER,RM (1992) | 56-25-7 | 1 | 79 | CC12C3CCC(O3)C1(C)C(=O)OC2=O | CC12C(=O)OC(=O)C1(C)C1CCC2O1 | ["CC12C(=O)OC(=O)C1(C)C1CCC2O1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 79 | 1 | |
100092 | 56-29-1 | CN1C(O)=NC(=O)C(C)(C2CCCCC=2)C1=O | Hexobarbital | DTXSID9023122 | DTXCID903122 | CN1C(O)=NC(=O)C(C)(C2CCCCC=2)C1=O | InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17) | UYXAWHWODHRRMR-UHFFFAOYSA-N | 0 | 383|358605|360607 | -2.7351287648260865 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 56-29-1|? | 1 | 80 | CN1C(O)=NC(=O)C(C)(C2CCCCC=2)C1=O | CN1C(=O)C(C)(C2=CCCCC2)C(=O)N=C1O | ["CN1C(=O)C(C)(C2=CCCCC2)C(=O)N=C1O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 80 | 1 | |
100096 | 338-69-2|302-72-7 | C[C@@H](N)C(O)=O|CC(N)C(O)=O | D-Alanine | DTXSID3045649|DTXSID6031255 | DTXCID1025649|DTXCID4011255 | CC(N)C(O)=O | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) | QNAYBMKLOCPYGJ-UHFFFAOYSA-N | 0 | 385|1786|1816 | 0.26878383856920596 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992) | 56-41-7|302-72-7|338-69-2 | 1 | 82 | CC(N)C(O)=O | CC(N)C(=O)O | ["CC(N)C(=O)O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 82 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 88 | 1 | |
100113 | 56-89-3 | N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O | L-Cystine | DTXSID2046418 | DTXCID0026418 | NC(CSSCC(N)C(O)=O)C(O)=O | InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) | LEVWYRKDKASIDU-UHFFFAOYSA-N | 0 | 399 | -3.1019997956722496 | 20 | YALKOWSKY,SH & DANNENFELSER,RM (1992) | 56-89-3 | 1 | 96 | NC(CSSCC(N)C(O)=O)C(O)=O | NC(CSSCC(N)C(=O)O)C(=O)O | ["NC(CSSCC(N)C(=O)O)C(=O)O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 96 | 1 | |
100126 | 57-43-2 | CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | Amobarbital | DTXSID9020081 | DTXCID0081 | CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) | VIROVYVQCGLCII-UHFFFAOYSA-N | 0 | 411|358765|359422|360938 | -2.5699943762380473 | 25 | YALKOWSKY,SH & HE,Y (2003)|? | 57-43-2|? | 1 | 108 | CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | ["CCC1(CCC(C)C)C(=O)NC(=O)NC1=O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 108 | 1 | |
100132 | 57-57-8 | O=C1CCO1 | beta-Propiolactone | DTXSID8021197 | DTXCID801197 | O=C1CCO1 | InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2 | VEZXCJBBBCKRPI-UHFFFAOYSA-N | 0 | 416|361362 | 0.7107314844287457 | 25 | DEAN,JA (1985)|? | 57-57-8|? | 1 | 113 | O=C1CCO1 | O=C1CCO1 | ["O=C1CCO1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 113 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 116 | 1 | ||
100147 | 58-22-0 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | Testosterone | DTXSID8022371 | DTXCID302371 | CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2O | InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3 | MUMGGOZAMZWBJJ-UHFFFAOYSA-N | 0 | 430|357453|358398|359343|360128 | -4.045863277832764 | 25 | YALKOWSKY,SH & HE,Y (2003)|? | 58-22-0|? | 1 | 126 | CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2O | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12 | ["CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 126 | 1 | |
100148 | 58-25-3 | CNC1CN(=O)=C(c2cc(Cl)ccc2N=1)c1ccccc1 | Chlordiazepoxide | DTXSID4046022 | DTXCID2026022 | CNC1CN(=O)=C(C2C=C(Cl)C=CC=2N=1)C1C=CC=CC=1 | InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19) | ANTSCNMPPGJYLG-UHFFFAOYSA-N | 0 | 431|359265 | -2.1767658113153416 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 58-25-3|? | 1 | 127 | CNC1CN(=O)=C(C2C=C(Cl)C=CC=2N=1)C1C=CC=CC=1 | CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 | ["CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 127 | 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 | 0 | 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 | 0 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 133 | 1 | |
100162 | 58-94-6 | NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O | Chlorothiazide | DTXSID0022800 | DTXCID802800 | NS(=O)(=O)C1=CC2=C(C=C1Cl)N=CNS2(=O)=O | InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) | JBMKAUGHUNFTOL-UHFFFAOYSA-N | 0 | 443|358742 | -3.047999883904115 | 30 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 58-94-6|? | 1 | 139 | NS(=O)(=O)C1=CC2=C(C=C1Cl)N=CNS2(=O)=O | NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O | ["NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 139 | 1 | |
100165 | 59-31-4 | O=C1C=Cc2ccccc2N1 | 2(1H)-Quinolinone | DTXSID1058769 | DTXCID7042510 | O=C1C=CC2=CC=CC=C2N1 | InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) | LISFMEBWQUVKPJ-UHFFFAOYSA-N | 0 | 446|358449 | -2.1397001368065753 | 20 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 59-31-4|? | 1 | 141 | O=C1C=CC2=CC=CC=C2N1 | O=c1ccc2ccccc2[nH]1 | ["O=c1ccc2ccccc2[nH]1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 141 | 1 | |
100176 | 59-89-2 | O=NN1CCOCC1 | N-Nitrosomorpholine | DTXSID4021056 | DTXCID001056 | O=NN1CCOCC1 | InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 | ZKXDGKXYMTYWTB-UHFFFAOYSA-N | 0 | 455 | 0.9350999868133252 | 24 | YALKOWSKY,SH & DANNENFELSER,RM (1992) | 59-89-2 | 1 | 150 | O=NN1CCOCC1 | O=NN1CCOCC1 | ["O=NN1CCOCC1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 150 | 1 | |
100182 | 60-12-8 | OCCc1ccccc1 | 2-Phenylethanol | DTXSID9026342 | DTXCID206342 | OCCC1C=CC=CC=1 | InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 | WRMNZCZEMHIOCP-UHFFFAOYSA-N | 0 | 459|357975|358424|360202 | -0.7401321709063349 | 25 | VALVANI, SC ET AL. (1981)|? | 60-12-8|? | 1 | 154 | OCCC1C=CC=CC=1 | OCCc1ccccc1 | ["OCCc1ccccc1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 154 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 156 | 1 | ||
100214 | 62-74-8 | [Na+].[O-]C(=O)CF | Sodium fluoroacetate | DTXSID8024311 | DTXCID704311 | OC(=O)CF | InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5) | QEWYKACRFQMRMB-UHFFFAOYSA-N | [Na+] | 110 | 486 | 1.0452016723967874 | 25 | WEAST,RC (1989) | 62-74-8 | 1 | 181 | OC(=O)CF | O=C(O)CF | ["O=C(O)CF"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 181 | 1 |
100233 | 64-86-8 | CC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(OC)C(=O)C=C21 | Colchicine | DTXSID5024845 | DTXCID204845 | CC(=O)NC1CCC2C=C(OC)C(OC)=C(OC)C=2C2=CC=C(OC)C(=O)C=C21 | InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) | IAKHMKGGTNLKSZ-UHFFFAOYSA-N | 0 | 501|359316|360117 | -0.9460720400242862 | 25 | SEIDELL,A (1941)|? | 64-86-8|? | 1 | 195 | CC(=O)NC1CCC2C=C(OC)C(OC)=C(OC)C=2C2=CC=C(OC)C(=O)C=C21 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | ["COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 195 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 196 | 1 | |
100244 | 66-71-7 | c1cc2ccc[n]c2c2[n]cccc21 | 1,10-Phenanthroline | DTXSID1025857 | DTXCID405857 | C1=CC2C=CC=NC=2C2N=CC=CC=21 | InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H | DGEZNRSVGBDHLK-UHFFFAOYSA-N | 0 | 511|360085 | -1.8278697837366802 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 66-71-7|? | 1 | 205 | C1=CC2C=CC=NC=2C2N=CC=CC=21 | c1cnc2c(c1)ccc1cccnc12 | ["c1cnc2c(c1)ccc1cccnc12"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 205 | 1 | |
100249 | 67-28-7 | CC(=O)N/N=C/c1ccc(o1)[N+]([O-])=O | Nihydrazone | DTXSID1046398 | DTXCID9026398 | CC(=O)N=NCC1=CC=C(O1)[N+]([O-])=O | InChI=1S/C7H7N3O4/c1-5(11)9-8-4-6-2-3-7(14-6)10(12)13/h2-3H,4H2,1H3 | PNLRXPLRSQZILI-UHFFFAOYSA-N | 0 | 514 | -2.595799378298645 | MERCK INDEX (1996) | 67-28-7 | 1 | 208 | CC(=O)N=NCC1=CC=C(O1)[N+]([O-])=O | CC(=O)N=NCc1ccc([N+](=O)[O-])o1 | ["CC(=O)N=NCc1ccc([N+](=O)[O-])o1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 208 | 1 | ||
100274 | 70-34-8 | [O-][N+](=O)c1cc(ccc1F)[N+]([O-])=O | 1-Fluoro-2,4-dinitrobenzene | DTXSID8025331 | DTXCID405331 | [O-][N+](=O)C1=CC(=CC=C1F)[N+]([O-])=O | InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H | LOTKRQAVGJMPNV-UHFFFAOYSA-N | 0 | 534|361278 | -2.6686435836672047 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 70-34-8|? | 1 | 226 | [O-][N+](=O)C1=CC(=CC=C1F)[N+]([O-])=O | O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1 | ["O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 226 | 1 | |
100278 | 70-55-3 | Cc1ccc(cc1)S(N)(=O)=O | 4-Toluenesulfonamide | DTXSID8029105 | DTXCID109105 | CC1=CC=C(C=C1)S(N)(=O)=O | InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) | LMYRWZFENFIFIT-UHFFFAOYSA-N | 0 | 537|358497|360379 | -1.7349621751656983 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 70-55-3|? | 1 | 229 | CC1=CC=C(C=C1)S(N)(=O)=O | Cc1ccc(S(N)(=O)=O)cc1 | ["Cc1ccc(S(N)(=O)=O)cc1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 229 | 1 | |
100282 | 71-23-8 | CCCO | 1-Propanol | DTXSID2021739 | DTXCID001739 | CCCO | InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 | BDERNNFJNOPAEC-UHFFFAOYSA-N | 0 | 539|358081|360612 | 1.02040293616734 | 25 | RIDDICK,JA ET AL. (1986)|? | 71-23-8|? | 1 | 231 | CCCO | CCCO | ["CCCO"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 231 | 1 | |
100283 | 71-30-7 | NC1C=CNC(=O)N=1 | Cytosine | DTXSID4044456 | DTXCID2024456 | NC1CC=NC(=O)N=1 | InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h2H,1H2,(H2,5,7,8) | RJQHQERIFJZBLJ-UHFFFAOYSA-N | 0 | 540|358159|359614|363356 | -1.1456888168286317 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 71-30-7|? | 1 | 232 | NC1CC=NC(=O)N=1 | NC1=NC(=O)N=CC1 | ["NC1=NC(=O)N=CC1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 232 | 1 | |
100299 | 73-22-3 | N[C@@H](Cc1c[nH]c2ccccc21)C(O)=O | l-Tryptophan | DTXSID5021419 | DTXCID801419 | NC(CC1=CNC2=CC=CC=C21)C(O)=O | InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) | QIVBCDIJIAJPQS-UHFFFAOYSA-N | 0 | 556|358626|360308 | -1.1975994875295968 | 25 | YALKOWSKY,SH & HE,Y (2003)|? | 73-22-3|? | 1 | 247 | NC(CC1=CNC2=CC=CC=C21)C(O)=O | NC(Cc1c[nH]c2ccccc12)C(=O)O | ["NC(Cc1c[nH]c2ccccc12)C(=O)O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 247 | 1 | |
100303 | 73-48-3 | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O | Bendroflumethiazide | DTXSID5022647 | DTXCID402647 | NS(=O)(=O)C1C=C2C(=CC=1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O | InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23) | HDWIHXWEUNVBIY-UHFFFAOYSA-N | 0 | 559|357521|359152|362014 | -3.5903414970034584 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 73-48-3|? | 1 | 250 | NS(=O)(=O)C1C=C2C(=CC=1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O | ["NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 250 | 1 | |
100308 | 74-83-9 | CBr | Methyl bromide | DTXSID8020832 | DTXCID00832 | CBr | InChI=1S/CH3Br/c1-2/h1H3 | GZUXJHMPEANEGY-UHFFFAOYSA-N | 0 | 564|357956|359879|362505 | -0.8246162480973652 | 25 | HORVATH,AL (1982)|? | 74-83-9|? | 1 | 255 | CBr | CBr | ["CBr"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 255 | 1 | |
100309 | 74-84-0 | CC | Ethane | DTXSID6026377 | DTXCID106377 | CC | InChI=1S/C2H6/c1-2/h1-2H3 | OTMSDBZUPAUEDD-UHFFFAOYSA-N | 0 | 565|357659|360538 | -2.7091561289300414 | 25 | MCAULIFFE,C (1966)|? | 74-84-0|? | 1 | 256 | CC | CC | ["CC"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 256 | 1 | |
100316 | 74-93-1 | CS | Methanethiol | DTXSID5026382 | DTXCID406382 | CS | InChI=1S/CH4S/c1-2/h2H,1H3 | LSDPWZHWYPCBBB-UHFFFAOYSA-N | 0 | 572|360004|362357 | -0.4344496692846689 | 25 | HINE,J & MOOKERJEE,PK (1975)|? | 74-93-1|? | 1 | 263 | CS | CS | ["CS"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 263 | 1 | |
100319 | 74-97-5 | ClCBr | Bromochloromethane | DTXSID4021503 | DTXCID301503 | ClCBr | InChI=1S/CH2BrCl/c2-1-3/h1H2 | JPOXNPPZZKNXOV-UHFFFAOYSA-N | 0 | 575|357950|358309|359976 | -0.8896528991495181 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 74-97-5|? | 1 | 266 | ClCBr | ClCBr | ["ClCBr"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 266 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 277 | 1 | |
100336 | 75-21-8 | C1CO1 | Ethylene oxide | DTXSID0020600 | DTXCID60600 | C1CO1 | InChI=1S/C2H4O/c1-2-3-1/h1-2H2 | IAYPIBMASNFSPL-UHFFFAOYSA-N | 0 | 588|360697 | 1.3579172770126569 | 25 | SCHULTZE,HC (1965)|? | 75-21-8|? | 1 | 279 | C1CO1 | C1CO1 | ["C1CO1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 279 | 1 | |
100338 | 75-26-3 | CC(C)Br | 2-Bromopropane | DTXSID7030197 | DTXCID5010197 | CC(C)Br | InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3 | NAMYKGVDVNBCFQ-UHFFFAOYSA-N | 0 | 590|357851|358629 | -1.596399808930875 | 20 | YALKOWSKY,SH & HE,Y (2003)|? | 75-26-3|? | 1 | 281 | CC(C)Br | CC(C)Br | ["CC(C)Br"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 281 | 1 | |
100345 | 75-35-4 | C=C(Cl)Cl | 1,1-Dichloroethylene | DTXSID8021438 | DTXCID001438 | C=C(Cl)Cl | InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 | LGXVIGDEPROXKC-UHFFFAOYSA-N | 0 | 597|357836|358401|360248 | -1.6286564809507986 | 25 | HORVATH,AL ET AL. (1999)|? | 75-35-4|? | 1 | 288 | C=C(Cl)Cl | C=C(Cl)Cl | ["C=C(Cl)Cl"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 288 | 1 | |
100350 | 75-46-7 | FC(F)F | Trifluoromethane | DTXSID0026410 | DTXCID706410 | FC(F)F | InChI=1S/CHF3/c2-1(3)4/h1H | XPDWGBQVDMORPB-UHFFFAOYSA-N | 0 | 602|360279 | -1.2316422487388636 | 25 | HORVATH,AL (1982)|? | 75-46-7|? | 1 | 293 | FC(F)F | FC(F)F | ["FC(F)F"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 293 | 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 | 0 | 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 | 0 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 308 | 1 | |
100370 | 75-85-4 | CCC(C)(C)O | 2-Methyl-2-butanol | DTXSID0041436 | DTXCID8021436 | CCC(C)(C)O | InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 | MSXVEPNJUHWQHW-UHFFFAOYSA-N | 0 | 621|358034|358142|359567 | 0.01827720985136283 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 75-85-4|? | 1 | 312 | CCC(C)(C)O | CCC(C)(C)O | ["CCC(C)(C)O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 312 | 1 | |
100373 | 75-88-7 | FC(F)(F)CCl | 2-Chloro-1,1,1-trifluoroethane | DTXSID5020289 | DTXCID50289 | FC(F)(F)CCl | InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2 | CYXIKYKBLDZZNW-UHFFFAOYSA-N | 0 | 624|357057|357058|359893 | -1.1089943010083676 | 25 | SUZUKI,T (1991)|? | 75-88-7|? | 1 | 315 | FC(F)(F)CCl | FC(F)(F)CCl | ["FC(F)(F)CCl"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 315 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 325 | 1 | |
100389 | 76-15-3 | FC(F)(F)C(F)(F)Cl | Chloropentafluoroethane | DTXSID3026435 | DTXCID306435 | FC(F)(F)C(F)(F)Cl | InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8 | RFCAUADVODFSLZ-UHFFFAOYSA-N | 0 | 639|357066|357067|357068|360659 | -3.4246066305857696 | 25 | HORVATH,AL (1982)|? | 76-15-3|? | 1 | 329 | FC(F)(F)C(F)(F)Cl | FC(F)(F)C(F)(F)Cl | ["FC(F)(F)C(F)(F)Cl"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 329 | 1 | |
100401 | 76-58-4 | CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C | Ethylmorphine | DTXSID1046760 | DTXCID9026760 | CCOC1C=CC2CC3C4C=CC(O)C5OC=1C=2C45CCN3C | InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3 | OGDVEMNWJVYAJL-UHFFFAOYSA-N | 0 | 648 | -2.079000096175011 | 20 | SEIDELL,A (1941) | 76-58-4 | 1 | 338 | CCOC1C=CC2CC3C4C=CC(O)C5OC=1C=2C45CCN3C | CCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | ["CCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 338 | 1 | |
100413 | 77-26-9 | CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O | Butalbital | DTXSID6022711 | DTXCID302711 | CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O | InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16) | UZVHFVZFNXBMQJ-UHFFFAOYSA-N | 0 | 659|359415|361429 | -2.1030429344036934 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 77-26-9|? | 1 | 349 | CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O | C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O | ["C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 349 | 1 | |
100427 | 77-92-9 | OC(=O)C(O)(CC(O)=O)CC(O)=O | Citric acid | DTXSID3020332 | DTXCID50332 | OC(=O)C(O)(CC(O)=O)CC(O)=O | InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | KRKNYBCHXYNGOX-UHFFFAOYSA-N | 0 | 670|362280 | 0.6644031251137547 | 25 | YALKOWSKY,SH & HE,Y (2003)|? | 77-92-9|? | 1 | 360 | OC(=O)C(O)(CC(O)=O)CC(O)=O | O=C(O)CC(O)(CC(=O)O)C(=O)O | ["O=C(O)CC(O)(CC(=O)O)C(=O)O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 360 | 1 | |
100433 | 78-32-0 | Cc1ccc(cc1)OP(=O)(Oc1ccc(C)cc1)Oc1ccc(C)cc1 | Tris(4-methylphenyl) phosphate | DTXSID5052676 | DTXCID801391 | CC1C=CC(=CC=1)OP(=O)(OC1C=CC(C)=CC=1)OC1C=CC(C)=CC=1 | InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 | BOSMZFBHAYFUBJ-UHFFFAOYSA-N | 0 | 674|361243 | -6.089554776590463 | 25 | ISHOW (NA--)|? | 78-32-0|? | 1 | 364 | CC1C=CC(=CC=1)OP(=O)(OC1C=CC(C)=CC=1)OC1C=CC(C)=CC=1 | Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1 | ["Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 364 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 366 | 1 | |
100443 | 78-74-0 | BrCC(Br)Br | Ethane, 1,1,2-tribromo- | DTXSID4058817 | DTXCID3048104 | BrCC(Br)Br | InChI=1S/C2H3Br3/c3-1-2(4)5/h2H,1H2 | QUMDOMSJJIFTCA-UHFFFAOYSA-N | 0 | 684 | -2.7272002873412644 | 20 | HORVATH,AL ET AL. (1999) | 78-74-0 | 1 | 374 | BrCC(Br)Br | BrCC(Br)Br | ["BrCC(Br)Br"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 374 | 1 | |
100444 | 78-75-1 | CC(Br)CBr | Propane, 1,2-dibromo- | DTXSID60870403 | DTXCID60818128 | CC(Br)CBr | InChI=1S/C3H6Br2/c1-3(5)2-4/h3H,2H2,1H3 | XFNJYAKDBJUJAJ-UHFFFAOYSA-N | 0 | 685|357759|359007|361636 | -2.14884163786684 | 25 | YAWS,CL ET AL. (1990A)|? | 78-75-1|? | 1 | 375 | CC(Br)CBr | CC(Br)CBr | ["CC(Br)CBr"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 375 | 1 | |
100447 | 78-79-5 | CC(=C)C=C | Isoprene | DTXSID2020761 | DTXCID20761 | CC(=C)C=C | InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 | RRHGJUQNOFWUDK-UHFFFAOYSA-N | 0 | 687|357781|358864|361124 | -2.0274616911663648 | 25 | MCAULIFFE,C (1966)|? | 78-79-5|? | 1 | 377 | CC(=C)C=C | C=CC(=C)C | ["C=CC(=C)C"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 377 | 1 | |
100453 | 78-87-5 | CC(Cl)CCl | 1,2-Dichloropropane | DTXSID0020448 | DTXCID60448 | CC(Cl)CCl | InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3 | KNKRKFALVUDBJE-UHFFFAOYSA-N | 0 | 693|357844|358631|360694|362878 | -1.6073043781070815 | 25 | HORVATH,AL (1982)|? | 78-87-5|? | 1 | 383 | CC(Cl)CCl | CC(Cl)CCl | ["CC(Cl)CCl"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 383 | 1 | |
100459 | 78-99-9 | CCC(Cl)Cl | 1,1-Dichloropropane | DTXSID9058818 | DTXCID8048105 | CCC(Cl)Cl | InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3 | WIHMGGWNMISDNJ-UHFFFAOYSA-N | 0 | 699 | -1.621700235251862 | 20 | GUNTHER,FA (1968) | 78-99-9 | 1 | 389 | CCC(Cl)Cl | CCC(Cl)Cl | ["CCC(Cl)Cl"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 389 | 1 | |
100460 | 79-00-5 | ClCC(Cl)Cl | 1,1,2-Trichloroethane | DTXSID5021380 | DTXCID101380 | ClCC(Cl)Cl | InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 | UBOXGVDOUJQMTN-UHFFFAOYSA-N | 0 | 700|357868|358828|360856 | -1.474867595642824 | 25 | HORVATH,AL ET AL. (1999)|? | 79-00-5|? | 1 | 390 | ClCC(Cl)Cl | ClCC(Cl)Cl | ["ClCC(Cl)Cl"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 390 | 1 | |
100461 | 79-01-6 | ClC=C(Cl)Cl | Trichloroethylene | DTXSID0021383 | DTXCID901382 | ClC=C(Cl)Cl | InChI=1S/C2HCl3/c3-1-2(4)5/h1H | XSTXAVWGXDQKEL-UHFFFAOYSA-N | 0 | 701|357796|359053|361587 | -2.001825959609417 | 25 | HORVATH,AL ET AL. (1999)|? | 79-01-6|? | 1 | 391 | ClC=C(Cl)Cl | ClC=C(Cl)Cl | ["ClC=C(Cl)Cl"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 391 | 1 | |
100465 | 79-09-4 | CCC(O)=O | Propionic acid | DTXSID8025961 | DTXCID505961 | CCC(O)=O | InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) | XBDQKXXYIPTUBI-UHFFFAOYSA-N | 0 | 705|359823|362414 | 1.1303230447772854 | 25 | US EPA (1981)|? | 79-09-4|? | 1 | 395 | CCC(O)=O | CCC(=O)O | ["CCC(=O)O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 395 | 1 | |
100469 | 79-19-6 | NNC(N)=S | Thiosemicarbazide | DTXSID9021346 | DTXCID301346 | NNC(N)=S | InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5) | BRWIZMBXBAOCCF-UHFFFAOYSA-N | 0 | 709 | -0.9588008163940779 | 20 | BEILSTEIN | 79-19-6 | 1 | 399 | NNC(N)=S | NNC(N)=S | ["NNC(N)=S"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 399 | 1 | |
100480 | 79-57-2 | C[C@]1(O)[C@H]2[C@H](O)[C@H]3[C@@H](C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)c2c1cccc2O)N(C)C | Oxytetracycline | DTXSID1034260 | DTXCID9014260 | CC1(O)C2C(C(=O)C3C1=CC=CC=3O)C(=O)C1(O)C(C(C(=O)C(C(N)=O)C1=O)N(C)C)C2O | InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10-14,17,25,28,32-33H,1-3H3,(H2,23,31) | TUEWQXNXQFRUTK-UHFFFAOYSA-N | 0 | 720|358425|360159|363383 | -3.141890602254431 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 79-57-2|? | 1 | 410 | CC1(O)C2C(C(=O)C3C1=CC=CC=3O)C(=O)C1(O)C(C(C(=O)C(C(N)=O)C1=O)N(C)C)C2O | CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 | ["CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 410 | 1 | |
100494 | 80-53-5 | CC(C)(O)C1CCC(C)(O)CC1 | Terpin | DTXSID7023643 | DTXCID903643 | CC(C)(O)C1CCC(C)(O)CC1 | InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3 | RBNWAMSGVWEHFP-UHFFFAOYSA-N | 0 | 729|2143 | -1.6851009757266042 | 20 | MERCK INDEX (1996) | 80-53-5|565-50-4 | 1 | 419 | CC(C)(O)C1CCC(C)(O)CC1 | CC1(O)CCC(C(C)(C)O)CC1 | ["CC1(O)CCC(C(C)(C)O)CC1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 419 | 1 | |
100507 | 81-25-4 | C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | Cholic acid | DTXSID6040660 | DTXCID4020660 | CC(CCC(O)=O)C1CCC2C3C(CC(O)C21C)C1(C)CCC(O)CC1CC3O | InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) | BHQCQFFYRZLCQQ-UHFFFAOYSA-N | 0 | 739|358934 | -3.369099862492889 | 20 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 81-25-4|? | 1 | 428 | CC(CCC(O)=O)C1CCC2C3C(CC(O)C21C)C1(C)CCC(O)CC1CC3O | CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | ["CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 428 | 1 | |
100510 | 81-82-3 | CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c1ccc(Cl)cc1 | Coumachlor | DTXSID8041797 | DTXCID6021797 | CC(=O)CC(C1C(=O)OC2=CC=CC=C2C1=O)C1C=CC(Cl)=CC=1 | InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,17H,10H2,1H3 | IJLKMWOHASEYKD-UHFFFAOYSA-N | 0 | 742|363150 | -5.597759915665698 | 20 | SHIU,WY ET AL. (1990)|? | 81-82-3|? | 1 | 431 | CC(=O)CC(C1C(=O)OC2=CC=CC=C2C1=O)C1C=CC(Cl)=CC=1 | CC(=O)CC(c1ccc(Cl)cc1)C1C(=O)Oc2ccccc2C1=O | ["CC(=O)CC(c1ccc(Cl)cc1)C1C(=O)Oc2ccccc2C1=O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 431 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 436 | 1 | ||
100516 | 82-68-8 | [O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | Pentachloronitrobenzene | DTXSID2021105 | DTXCID301105 | [O-][N+](=O)C1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9 | LKPLKUMXSAEKID-UHFFFAOYSA-N | 0 | 748|357255|360872|362921 | -5.825356770099704 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 82-68-8|? | 1 | 437 | [O-][N+](=O)C1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | ["O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 437 | 1 | |
100520 | 83-26-1 | CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O | Pindone | DTXSID1025930 | DTXCID205930 | CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O | InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3 | RZKYEQDPDZUERB-UHFFFAOYSA-N | 0 | 752|357440|358700|360770 | -4.109284575167089 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 83-26-1|? | 1 | 441 | CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O | CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O | ["CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 441 | 1 | |
100524 | 83-43-2 | C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C21 | Methylprednisolone | DTXSID7023300 | DTXCID903300 | CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C21 | InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3 | VHRSUDSXCMQTMA-UHFFFAOYSA-N | 0 | 755|358360|361346|363061 | -3.3657779181822187 | 25 | YALKOWSKY,SH & HE,Y (2003)|? | 83-43-2|? | 1 | 444 | CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C21 | CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12 | ["CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 444 | 1 | |
100533 | 84-06-0 | CC(=O)OCCN1CCN(CCCN2c3cc(Cl)ccc3Sc3ccccc23)CC1 | Thiopropazate | DTXSID6023654 | DTXCID603654 | CC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3C=CC(Cl)=CC2=3)CC1 | InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3 | AIUHRQHVWSUTGJ-UHFFFAOYSA-N | 0 | 763 | -4.699000406013822 | 24 | YALKOWSKY,SH & DANNENFELSER,RM (1992) | 84-06-0 | 1 | 452 | CC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3C=CC(Cl)=CC2=3)CC1 | CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | ["CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 452 | 1 | |
100544 | 84-66-2 | CCOC(=O)c1ccccc1C(=O)OCC | Diethyl phthalate | DTXSID7021780 | DTXCID901780 | CCOC(=O)C1=CC=CC=C1C(=O)OCC | InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 | FLKPEMZONWLCSK-UHFFFAOYSA-N | 0 | 771|357730|358818|360778 | -2.3308008742982134 | 25 | HOWARD,PH ET AL. (1985)|? | 84-66-2|? | 1 | 459 | CCOC(=O)C1=CC=CC=C1C(=O)OCC | CCOC(=O)c1ccccc1C(=O)OCC | ["CCOC(=O)c1ccccc1C(=O)OCC"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 459 | 1 | |
100552 | 85-02-9 | c1cccc2c3ccc[n]c3ccc21 | Benzo(f)quinoline | DTXSID2024585 | DTXCID804585 | C1=CC2N=CC=CC=2C2=CC=CC=C21 | InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H | HCAUQPZEWLULFJ-UHFFFAOYSA-N | 0 | 779|359065|361798 | -3.358972788496486 | 25 | PEARLMAN,RS ET AL. (1984)|? | 85-02-9|? | 1 | 467 | C1=CC2N=CC=CC=2C2=CC=CC=C21 | c1ccc2c(c1)ccc1ncccc12 | ["c1ccc2c(c1)ccc1ncccc12"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 467 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 469 | 1 | |
100556 | 85-41-6 | O=C1NC(=O)c2ccccc12 | Phthalimide | DTXSID3026514 | DTXCID506514 | O=C1NC(=O)C2C=CC=CC1=2 | InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11) | XKJCHHZQLQNZHY-UHFFFAOYSA-N | 0 | 782|358695|360760|362879 | -2.6107668481649338 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 85-41-6|? | 1 | 470 | O=C1NC(=O)C2C=CC=CC1=2 | O=C1NC(=O)c2ccccc21 | ["O=C1NC(=O)c2ccccc21"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 470 | 1 | |
100561 | 85-72-3 | Cc1cc(ccc1)NC(=O)c1ccccc1C(O)=O | 3'-Methylphthalanilic acid | DTXSID0041486 | DTXCID8021486 | CC1=CC(=CC=C1)NC(=O)C1=CC=CC=C1C(O)=O | InChI=1S/C15H13NO3/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19) | AZPJXONNBLOZFE-UHFFFAOYSA-N | 0 | 787 | -2.406999863758749 | FARM CHEMICALS HANDBOOK (1987) | 85-72-3 | 1 | 475 | CC1=CC(=CC=C1)NC(=O)C1=CC=CC=C1C(O)=O | Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1 | ["Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 475 | 1 | ||
100582 | 87-17-2 | Oc1ccccc1C(=O)Nc1ccccc1 | Salicylanilide | DTXSID7021784 | DTXCID501784 | OC1C=CC=CC=1C(=O)NC1C=CC=CC=1 | InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) | WKEDVNSFRWHDNR-UHFFFAOYSA-N | 0 | 801|359119|361940 | -3.5895219965860212 | 25 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 87-17-2|? | 1 | 489 | OC1C=CC=CC=1C(=O)NC1C=CC=CC=1 | O=C(Nc1ccccc1)c1ccccc1O | ["O=C(Nc1ccccc1)c1ccccc1O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 489 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 497 | 1 | |
100611 | 88-15-3 | CC(=O)c1ccc[s]1 | Ethanone, 1-(2-thienyl)- | DTXSID2058960 | DTXCID8048608 | CC(=O)C1=CC=CS1 | InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 | WYJOVVXUZNRJQY-UHFFFAOYSA-N | 0 | 826 | -0.9549000945791413 | 30 | BEILSTEIN | 88-15-3 | 1 | 514 | CC(=O)C1=CC=CS1 | CC(=O)c1cccs1 | ["CC(=O)c1cccs1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 514 | 1 | |
100614 | 88-30-2 | [O-][N+](=O)c1ccc(O)cc1C(F)(F)F | 3-Trifluoromethyl-4-nitrophenol | DTXSID7021788 | DTXCID101788 | [O-][N+](=O)C1C=CC(O)=CC=1C(F)(F)F | InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H | ZEFMBAFMCSYJOO-UHFFFAOYSA-N | 0 | 829|361545 | -1.6184942648943408 | 25 | THINGVOLD,DA & LEE,GF (1981)|? | 88-30-2|? | 1 | 517 | [O-][N+](=O)C1C=CC(O)=CC=1C(F)(F)F | O=[N+]([O-])c1ccc(O)cc1C(F)(F)F | ["O=[N+]([O-])c1ccc(O)cc1C(F)(F)F"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 517 | 1 | |
100627 | 89-00-9 | OC(=O)c1[n]cccc1C(O)=O | 2,3-Pyridinedicarboxylic acid|Quinolinic acid | DTXSID8041327 | DTXCID6021327 | OC(=O)C1C=CC=NC=1C(O)=O | InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) | GJAWHXHKYYXBSV-UHFFFAOYSA-N | 0 | 839|360026 | -1.1806992180178875 | 25 | YALKOWSKY,SH & HE,Y (2003)|? | 89-00-9|? | 1 | 527 | OC(=O)C1C=CC=NC=1C(O)=O | O=C(O)c1cccnc1C(=O)O | ["O=C(O)c1cccnc1C(=O)O"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 527 | 1 | |
100630 | 89-39-4 | COc1ccc(cc1[N+]([O-])=O)OC | Benzene, 1,4-dimethoxy-2-nitro- | DTXSID5058987 | DTXCID3048655 | COC1C=CC(=CC=1[N+]([O-])=O)OC | InChI=1S/C8H9NO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3 | UPTOWXNJLZJTGD-UHFFFAOYSA-N | 0 | 840 | -3.1166997755279633 | BEILSTEIN | 89-39-4 | 1 | 528 | COC1C=CC(=CC=1[N+]([O-])=O)OC | COc1ccc(OC)c([N+](=O)[O-])c1 | ["COc1ccc(OC)c([N+](=O)[O-])c1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 528 | 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 | 0 | opera_ws | opera_ws/WS_QR.csv | 532 | 1 | |
100638 | 89-68-9 | Cc1cc(O)c(cc1Cl)C(C)C | 6-Chlorothymol | DTXSID2041547 | DTXCID0021547 | CC1C=C(O)C(=CC=1Cl)C(C)C | InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3 | KFZXVMNBUMVKLN-UHFFFAOYSA-N | 0 | 845|359838 | -1.8833564261904057 | 25 | MERCK INDEX (1996)|? | 89-68-9|? | 1 | 533 | CC1C=C(O)C(=CC=1Cl)C(C)C | Cc1cc(O)c(C(C)C)cc1Cl | ["Cc1cc(O)c(C(C)C)cc1Cl"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 533 | 1 | |
100649 | 90-11-9 | Brc1cccc2ccccc21 | Naphthalene, 1-bromo- | DTXSID30861681 | DTXCID80810568 | BrC1C=CC=C2C=CC=CC2=1 | InChI=1S/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | DLKQHBOKULLWDQ-UHFFFAOYSA-N | 0 | 854|357425 | -4.268400093374694 | 21 | YALKOWSKY,SH & DANNENFELSER,RM (1992)|? | 90-11-9|? | 1 | 542 | BrC1C=CC=C2C=CC=CC2=1 | Brc1cccc2ccccc12 | ["Brc1cccc2ccccc12"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 542 | 1 | |
100660 | 90-94-8 | CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C | Michler's ketone | DTXSID2020894 | DTXCID80894 | CN(C)C1C=CC(=CC=1)C(=O)C1C=CC(=CC=1)N(C)C | InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 | VVBLNCFGVYUYGU-UHFFFAOYSA-N | 0 | 865 | -2.8267000720673883 | 20 | DEHN,WM (1917) | 90-94-8 | 1 | 553 | CN(C)C1C=CC(=CC=1)C(=O)C1C=CC(=CC=1)N(C)C | CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1 | ["CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 553 | 1 | |
100666 | 91-19-0 | c1c[n]c2ccccc2[n]1 | Quinoxaline | DTXSID6049432 | DTXCID5029392 | C1=CC=CC2N=CC=NC=21 | InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H | XSCHRSMBECNVNS-UHFFFAOYSA-N | 0 | 870|359512 | 0.7054816588921247 | 25 | PEARLMAN,RS ET AL. (1984)|? | 91-19-0|? | 1 | 558 | C1=CC=CC2N=CC=NC=21 | c1ccc2nccnc2c1 | ["c1ccc2nccnc2c1"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 558 | 1 | |
100669 | 91-23-6 | COc1ccccc1[N+]([O-])=O | 1-Methoxy-2-nitrobenzene | DTXSID3020962 | DTXCID70962 | COC1C=CC=CC=1[N+]([O-])=O | InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3 | CFBYEGUGFPZCNF-UHFFFAOYSA-N | 0 | 873|358380 | -1.9585996998189663 | 30 | GROSS,PM ET AL. (1933)|? | 91-23-6|? | 1 | 561 | COC1C=CC=CC=1[N+]([O-])=O | COc1ccccc1[N+](=O)[O-] | ["COc1ccccc1[N+](=O)[O-]"] | valid | 0 | opera_ws | opera_ws/WS_QR.csv | 561 | 1 |
End of preview. Expand in Data Studio
OPERA aqueous solubility
OPERA experimental endpoint data for aqueous solubility. 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_ws", "000_WS_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_WS_QR |
train, test | 5,269 | LogMolar (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 5,269 SMILES were read with RDKit.
- 22.6% undefined stereo: 22.6% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 5,216 labeled molecules: 5,216 molecules have a label.
- 93.8% agree with esol: Aqueous solubility: of 1,007 molecules in both datasets, 93.8% agree within ±0.5 log10(mol/L) (mean difference 0.11, r = 0.99).
- 94.3% agree with aqsoldb: Aqueous solubility: of 4,200 molecules in both datasets, 94.3% agree within ±0.5 log10(mol/L) (mean difference 0.10, r = 0.99).
- 9 molecules in two sets: The source divides the data into train (3,156 rows), test (1,067 rows). Use this division to compare with published results. 9 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.
- The source's training and test assignment (Tr_1_Tst_0) is the split.
- Repository distribution is a combination of historical releases, not necessarily all OPERA 2.9.5 training updates.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
- Downloads last month
- 120