Datasets:
CoMPARA_ID stringlengths 5 5 | casrn stringlengths 7 487 | preferred_name stringlengths 3 2.52k | iupac stringlengths 1 2.75k | dsstox_substance_id stringlengths 13 638 | dsstox_compound_id stringlengths 9 625 | cid stringlengths 1 289 | gsid stringlengths 5 302 | Original_SMILES_all stringlengths 3 2.62k | Canonical_QSARr stringlengths 1 252 | InChI_Code_QSARr stringlengths 10 505 | InChI Key_QSARr stringlengths 27 27 | Salt_Solvent_all stringlengths 1 389 | Salt_Solvent_ID stringclasses 74
values | BD_class_Exp_binary stringclasses 4
values | BD_class_Exp stringclasses 3
values | BD_potency_Exp stringclasses 8
values | nbr_models_binding stringclasses 21
values | concordance_binding stringclasses 163
values | consensus_binding stringclasses 2
values | AG_Potency_Exp stringclasses 8
values | AG_class_Exp_binary stringclasses 4
values | AG_class_Exp stringclasses 3
values | nbr_models_agonist stringclasses 17
values | concordance_agonist stringclasses 79
values | consensus_agonist stringclasses 2
values | AN_class_Exp_binary stringclasses 4
values | AN_class_Exp stringclasses 3
values | AN_potency_Exp stringclasses 8
values | nbr_models_antagonist stringclasses 22
values | concordance_antagonist stringclasses 105
values | consensus_antagonist stringclasses 2
values | source_sdf_record stringlengths 1 5 | SMILES_original stringlengths 1 252 | SMILES_canonical stringlengths 1 230 | structure_key stringlengths 5 234 | 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 47.7k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10054 | 299-42-3, 90-82-4, 50-98-6, 321-97-1, 670-40-6, 285979-74-0, 285979-72-8, 285979-73-9, 754966-06-8, 350820-08-5, 284665-25-4, NOCAS_858959 | Ephedrine, Pseudoephedrine, Ephedrine hydrochloride, (-)-Pseudoephedrine, Pseudoephedrine, hydrochloride, (-)-, (1R)-2-[(~2~H_3_)Methylamino]-1-phenylpropan-1-ol--hydrogen chloride (1/1), (1R,2S)-2-[(~2~H_3_)Methylamino]-1-phenylpropan-1-ol--hydrogen chloride (1/1), (1S,2S)-2-[(~2~H_3_)Methylamino]-1-phenylpropan-1-ol-... | C10H15NO, (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol, (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol hydrochloride (1:1), (1R,2R)-2-methylamino-1-phenylpropan-1-ol, ?, C10H16ClNO | DTXSID0022985, DTXSID0023537, DTXSID1045825, DTXSID90185895, DTXSID20217198, DTXSID00583989, DTXSID10583990, DTXSID70583991, DTXSID30583992, DTXSID90747699, DTXSID50858351, DTXSID70858959 | DTXCID402985, DTXCID003537, DTXCID9025825, DTXCID30108386, DTXCID20139689, DTXCID00534754, DTXCID60534755, DTXCID20534756, DTXCID80534757, DTXCID20698443, DTXCID20809092, DTXCID60196650 | 2985, 3537, 25825, 108386, 139689, 534754, 534755, 534756, 534757, 698443, 809092, 196650 | 22985, 23537, 45825, 185895, 217198, 583989, 583990, 583991, 583992, 747699, 858351, 858959 | C[C@H](NC)[C@H](O)C1C=CC=CC=1, C[C@H](NC)[C@@H](O)C1C=CC=CC=1, Cl.C[C@H](NC)[C@H](O)C1C=CC=CC=1, C[C@@H](NC)[C@H](O)C1C=CC=CC=1, Cl.C[C@@H](NC)[C@H](O)C1C=CC=CC=1, Cl.[2H]C([2H])([2H])NC(C)[C@H](O)C1C=CC=CC=1, Cl.[2H]C([2H])([2H])N[C@@H](C)[C@H](O)C1C=CC=CC=1, Cl.[2H]C([2H])([2H])N[C@@H](C)[C@@H](O)C1C=CC=CC=1, [2H]C([... | CC(NC)C(O)C1C=CC=CC=1 | InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 | KWGRBVOPPLSCSI-UHFFFAOYSA-N | ?, Cl | 0 | 0.0 | Inactive | Inactive | 31 | 0.967741935483871 | 0 | Inactive | 0.0 | Inactive | 19 | 0.9473684210526315 | 0 | NaN | Inactive | NA | 20 | 1.0 | 0 | 50 | CC(NC)C(O)C1C=CC=CC=1 | CNC(C)C(O)c1ccccc1 | ["CNC(C)C(O)c1ccccc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 50 | 1 |
10103 | 52-43-7 | Allobarbital | 5,5-di(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione | DTXSID9022572 | DTXCID102572 | 2572 | 22572 | C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CCC1(CC=C)C(=O)NC(=O)NC1=O | InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15) | FDQGNLOWMMVRQL-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 31 | 1.0 | 0 | NA | NaN | Inactive | 19 | 0.9473684210526315 | 0 | NaN | Inactive | NA | 20 | 1.0 | 0 | 96 | C=CCC1(CC=C)C(=O)NC(=O)NC1=O | C=CCC1(CC=C)C(=O)NC(=O)NC1=O | ["C=CCC1(CC=C)C(=O)NC(=O)NC1=O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 96 | 1 |
10135 | 53-79-2, 58-58-2, NOCAS_858989 | Puromycin, Puromycin dihydrochloride, CERAPP_10135 | 3'-deoxy-N,N-dimethyl-3'-[(O-methyl-L-tyrosyl)amino]adenosine, 3'-deoxy-N,N-dimethyl-3'-[(O-methyl-L-tyrosyl)amino]adenosine dihydrochloride, C22H29N7O5 | DTXSID8036788, DTXSID7045861, DTXSID20858989 | DTXCID6016788, DTXCID5025861, DTXCID40197105 | 16788, 25861, 197105 | 36788, 45861, 858989 | CN(C)C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)CC2C=CC(=CC=2)OC)[C@H]1O, Cl.Cl.CN(C)C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)CC2C=CC(=CC=2)OC)[C@H]1O, CN(C)c1[n]c[n]c2c1[n]c[n]2C1OC(CO)C(NC(=O)C(N)Cc2ccc(cc2)OC)C1O | CN(C)C1=NC=NC2=C1N=CN2C1OC(CO)C(NC(=O)C(N)CC2C=CC(=CC=2)OC)C1O | InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32) | RXWNCPJZOCPEPQ-UHFFFAOYSA-N | ?, Cl.Cl | 0 | 27 | 0.6666666666666666 | 0 | 17 | 0.8235294117647058 | 0 | 0.0 | Inactive | Inactive | 16 | 0.875 | 0 | 125 | CN(C)C1=NC=NC2=C1N=CN2C1OC(CO)C(NC(=O)C(N)CC2C=CC(=CC=2)OC)C1O | COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1 | ["COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 125 | 1 | ||||||
10194 | 56-34-8, 71-91-0, 66-40-0, 1185-59-7, 1941-26-0, 16909-22-1, 13435-20-6, 16873-13-5, 35895-69-3, 38410-12-7, 429-07-2, 4587-19-3, 71494-19-4, 993-20-4, 17351-61-0, 68696-18-4, 30093-29-9, 16909-18-5, 111754-37-1 | Tetraethylammonium chloride, Tetraethylammonium bromide, Tetraethylammonium, Ethanaminium, N,N,N-triethyl-, acetate, Ethanaminium, N,N,N-triethyl-, nitrate, Ethanaminium, N,N,N-triethyl-, benzoate, Tetraethylammonium cyanide, Tetraethylammonium hydrogen sulphate, Tetraethylammonium trifluoromethanesulphonate, Tetraethy... | N,N,N-triethylethanaminium chloride, N,N,N-triethylethanaminium bromide, N,N,N-triethylethanaminium, tetraethylazanium acetate, tetraethylazanium nitrate, benzoate; tetraethylazanium, tetraethylazanium cyanide, hydrogen sulfate; tetraethylazanium, tetraethylazanium; trifluoromethanesulfonate, tetraethylazanium formate,... | DTXSID6041137, DTXSID9044457, DTXSID2045024, DTXSID0061581, DTXSID3062075, DTXSID3066132, DTXSID70158668, DTXSID10168605, DTXSID70189452, DTXSID80191748, DTXSID10195552, DTXSID40196633, DTXSID60436780, DTXSID40452509, DTXSID10473089, DTXSID60583384, DTXSID60583682, DTXSID70600298, DTXSID00721248 | DTXCID4021137, DTXCID7024457, DTXCID0025024, DTXCID1033452, DTXCID8036079, DTXCID4035417, DTXCID8081159, DTXCID7091096, DTXCID00111943, DTXCID20114239, DTXCID50118043, DTXCID80119124, DTXCID80387604, DTXCID30403328, DTXCID10423903, DTXCID10534149, DTXCID10534447, DTXCID90551056, DTXCID20671993 | 21137, 24457, 25024, 33452, 36079, 35417, 81159, 91096, 111943, 114239, 118043, 119124, 387604, 403328, 423903, 534149, 534447, 551056, 671993 | 41137, 44457, 45024, 61581, 62075, 66132, 158668, 168605, 189452, 191748, 195552, 196633, 436780, 452509, 473089, 583384, 583682, 600298, 721248 | [Cl-].CC[N+](CC)(CC)CC, [Br-].CC[N+](CC)(CC)CC, CC[N+](CC)(CC)CC, CC([O-])=O.CC[N+](CC)(CC)CC, CC[N+](CC)(CC)CC.[O-][N+]([O-])=O, CC[N+](CC)(CC)CC.[O-]C(=O)C1C=CC=CC=1, [C-]#N.CC[N+](CC)(CC)CC, CC[N+](CC)(CC)CC.[O-]S(O)(=O)=O, CC[N+](CC)(CC)CC.[O-]S(=O)(=O)C(F)(F)F, CC[N+](CC)(CC)CC.[O-]C=O, CC[N+](CC)(CC)CC.F[P-](F)(F... | CC[N+](CC)(CC)CC | InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 | CBXCPBUEXACCNR-UHFFFAOYSA-N | [Cl-], [Br-], ?, C([O-])(=O)C, [N+]([O-])([O-])=O, C1=CC=CC=C1C(=O)[O-], N#[C-], S(O)([O-])(=O)=O, S([O-])(=O)(=O)C(F)(F)F, [O-]C=O, [P-](F)(F)(F)(F)(F)F, [S-]C#N, P(O)(O)([O-])=O, [N+](=[N-])=[N-], OC([O-])=O, [Cl-].O, FC(F)(F)C([O-])=O, S([O-])(=O)(=O)C, OC(=O)C=CC([O-])=O | 170 | 0.0 | Inactive | Inactive | 27 | 0.9629629629629629 | 0 | Inactive | 0.0 | Inactive | 18 | 1.0 | 0 | 0.0 | Inactive | Inactive | 18 | 0.8888888888888888 | 0 | 175 | CC[N+](CC)(CC)CC | CC[N+](CC)(CC)CC | ["CC[N+](CC)(CC)CC"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 175 | 1 |
10471 | 67-45-8 | Furazolidone | 3-{(E)-[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one | DTXSID4041997 | DTXCID2021997 | 21997 | 41997 | [O-][N+](=O)C1=CC=C(/C=N/N2CCOC2=O)O1 | [O-][N+](=O)C1=CC=C(C=NN2CCOC2=O)O1 | InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2 | PLHJDBGFXBMTGZ-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 31 | 0.967741935483871 | 0 | 19 | 1.0 | 0 | NaN | Inactive | NA | 20 | 1.0 | 0 | 407 | [O-][N+](=O)C1=CC=C(C=NN2CCOC2=O)O1 | O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1 | ["O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 407 | 1 | |||
10642 | 75-69-4, 19258-26-5 | Trichlorofluoromethane, Trichloro(fluoro)methane--water (1/1) | trichloro(fluoro)methane, CH2Cl3FO | DTXSID5021384, DTXSID90594362 | DTXCID701384, DTXCID20545125 | 1384, 545125 | 21384, 594362 | FC(Cl)(Cl)Cl, O.FC(Cl)(Cl)Cl | FC(Cl)(Cl)Cl | InChI=1S/CCl3F/c2-1(3,4)5 | CYRMSUTZVYGINF-UHFFFAOYSA-N | ?, O | 0 | 1.0 | Inactive | Active(weak) | 27 | 1.0 | 0 | Active(weak) | 1.0 | Inactive | 18 | 1.0 | 0 | NaN | Inactive | NA | 20 | 0.95 | 0 | 554 | FC(Cl)(Cl)Cl | FC(Cl)(Cl)Cl | ["FC(Cl)(Cl)Cl"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 554 | 1 |
10705 | 77-07-6, 143-98-6, NOCAS_859102 | Levorphanol, Dextrorphan tartrate, CERAPP_10705 | 17-methylmorphinan-3-ol, (2R,3R)-2,3-dihydroxybutanedioic acid - (9alpha,13alpha,14alpha)-17-methylmorphinan-3-ol (1:1), C17H23NO | DTXSID3023213, DTXSID8048997, DTXSID10859102 | DTXCID203213, DTXCID8028923, DTXCID30197336 | 3213, 28923, 197336 | 23213, 48997, 859102 | CN1CC[C@]23CCCC[C@H]2[C@H]1CC1C=CC(O)=CC3=1, CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1C=CC(O)=CC3=1.OC(=O)[C@H](O)[C@@H](O)C(O)=O, CN1CCC23CCCCC2C1Cc1ccc(O)cc31 | CN1CCC23CCCCC2C1CC1C=CC(O)=CC3=1 | InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3 | JAQUASYNZVUNQP-UHFFFAOYSA-N | ?, C([C@H](O)[C@H](C(O)=O)O)(O)=O | 0 | NaN | Active | NA | 28 | 0.7857142857142857 | 1 | NA | NaN | Active | 18 | 0.7777777777777778 | 1 | NaN | Active | NA | 18 | 0.8888888888888888 | 1 | 612 | CN1CCC23CCCCC2C1CC1C=CC(O)=CC3=1 | CN1CCC23CCCCC2C1Cc1ccc(O)cc13 | ["CN1CCC23CCCCC2C1Cc1ccc(O)cc13"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 612 | 1 |
10741 | 77-83-8, 19464-92-7 | Ethyl methylphenylglycidate, Ethyl methylphenylglycidate, (E)- | ethyl 3-methyl-3-phenyloxirane-2-carboxylate, ethyl (2R,3S)-3-methyl-3-phenyloxirane-2-carboxylate | DTXSID8020591, DTXSID80173105 | DTXCID60591, DTXCID0095596 | 591, 95596 | 20591, 173105 | CC1(OC1C(=O)OCC)C1C=CC=CC=1, C[C@]1(O[C@H]1C(=O)OCC)C1C=CC=CC=1 | CC1(OC1C(=O)OCC)C1C=CC=CC=1 | InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3 | LQKRYVGRPXFFAV-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 32 | 1.0 | 0 | 21 | 1.0 | 0 | 0.0 | Inactive | Inactive | 21 | 1.0 | 0 | 647 | CC1(OC1C(=O)OCC)C1C=CC=CC=1 | CCOC(=O)C1OC1(C)c1ccccc1 | ["CCOC(=O)C1OC1(C)c1ccccc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 647 | 1 | |||
10828 | 79-29-8 | 2,3-Dimethylbutane | 2,3-dimethylbutane | DTXSID9025112 | DTXCID805112 | 5112 | 25112 | CC(C)C(C)C | CC(C)C(C)C | InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 | ZFFMLCVRJBZUDZ-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 32 | 1.0 | 0 | NA | NaN | Inactive | 19 | 0.9473684210526315 | 0 | 0.0 | Inactive | Inactive | 20 | 1.0 | 0 | 730 | CC(C)C(C)C | CC(C)C(C)C | ["CC(C)C(C)C"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 730 | 1 |
10834 | 79-38-9 | Chlorotrifluoroethylene | 1-chloro-1,2,2-trifluoroethene | DTXSID3026485 | DTXCID806485 | 6485 | 26485 | FC(F)=C(F)Cl | FC(F)=C(F)Cl | InChI=1S/C2ClF3/c3-1(4)2(5)6 | UUAGAQFQZIEFAH-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 28 | 1.0 | 0 | NA | NaN | Inactive | 17 | 1.0 | 0 | 0.0 | Inactive | Inactive | 19 | 1.0 | 0 | 735 | FC(F)=C(F)Cl | FC(F)=C(F)Cl | ["FC(F)=C(F)Cl"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 735 | 1 |
10851 | 79-81-2 | Retinol palmitate | O~15~-hexadecanoylretinol | DTXSID1021241 | DTXCID101241 | 1241 | 21241 | CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C | CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3 | VYGQUTWHTHXGQB-UHFFFAOYSA-N | ? | 0 | NaN | Active | NA | 26 | 0.6153846153846154 | 1 | 18 | 0.6111111111111112 | 0 | 17 | 0.5882352941176471 | 0 | 752 | CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | ["CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 752 | 1 | ||||||
10982 | 522-48-5, 84-22-0 | Tetrahydrozoline hydrochloride, Tetrahydrozoline | 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole hydrochloride (1:1), 2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole | DTXSID7045316, DTXSID1047861 | DTXCID5025316, DTXCID7027837 | 25316, 27837 | 45316, 47861 | Cl.C1CCC(C2C=CC=CC=21)C1NCCN=1, C1CCC(C2C=CC=CC=21)C1NCCN=1 | C1CCC(C2C=CC=CC=21)C1NCCN=1 | InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15) | BYJAVTDNIXVSPW-UHFFFAOYSA-N | Cl, ? | 170 | 0.0 | Inactive | Inactive | 28 | 0.8214285714285714 | 0 | Inactive | 0.0 | Inactive | 18 | 0.9444444444444444 | 0 | NaN | Inactive | NA | 18 | 0.8888888888888888 | 0 | 880 | C1CCC(C2C=CC=CC=21)C1NCCN=1 | c1ccc2c(c1)CCCC2C1=NCCN1 | ["c1ccc2c(c1)CCCC2C1=NCCN1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 880 | 1 |
10987 | 84-58-2 | 2,3-Dichloro-5,6-dicyano-p-benzoquinone | 2,3-dichloro-5,6-diethynyl-1,4-benzoquinone | DTXSID7052577 | DTXCID8031150 | 31150 | 52577 | C#CC1=C(C#C)C(=O)C(Cl)=C(Cl)C1=O | C#CC1=C(C#C)C(=O)C(Cl)=C(Cl)C1=O | InChI=1S/C10H2Cl2O2/c1-3-5-6(4-2)10(14)8(12)7(11)9(5)13/h1-2H | WFTZPGGPRHBTDC-UHFFFAOYSA-N | ? | 0 | 27 | 0.8518518518518519 | 0 | NA | NaN | Inactive | 19 | 0.8947368421052632 | 0 | 17 | 0.5294117647058824 | 0 | 885 | C#CC1=C(C#C)C(=O)C(Cl)=C(Cl)C1=O | C#CC1=C(C#C)C(=O)C(Cl)=C(Cl)C1=O | ["C#CC1=C(C#C)C(=O)C(Cl)=C(Cl)C1=O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 885 | 1 | ||||||
11129 | 88-29-9 | Acetylethyltetramethyltetralin | 1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone | DTXSID3041582 | DTXCID1021582 | 21582 | 41582 | CC(=O)C1=CC2=C(C=C1CC)C(C)(C)CCC2(C)C | CC(=O)C1=CC2=C(C=C1CC)C(C)(C)CCC2(C)C | InChI=1S/C18H26O/c1-7-13-10-15-16(11-14(13)12(2)19)18(5,6)9-8-17(15,3)4/h10-11H,7-9H2,1-6H3 | KSEZPRJUTHMFGZ-UHFFFAOYSA-N | ? | 0 | 29 | 0.7241379310344828 | 0 | NA | NaN | Inactive | 19 | 0.9473684210526315 | 0 | 20 | 0.7 | 0 | 1024 | CC(=O)C1=CC2=C(C=C1CC)C(C)(C)CCC2(C)C | CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C | ["CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,024 | 1 | ||||||
11154 | 88-95-9 | 1,2-Benzenedicarbonyl dichloride | benzene-1,2-dicarbonyl dichloride | DTXSID8038691 | DTXCID6018691 | 18691 | 38691 | O=C(Cl)C1=CC=CC=C1C(=O)Cl | O=C(Cl)C1=CC=CC=C1C(=O)Cl | InChI=1S/C8H4Cl2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H | FYXKZNLBZKRYSS-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 32 | 1.0 | 0 | NA | NaN | Inactive | 20 | 1.0 | 0 | 20 | 0.95 | 0 | 1049 | O=C(Cl)C1=CC=CC=C1C(=O)Cl | O=C(Cl)c1ccccc1C(=O)Cl | ["O=C(Cl)c1ccccc1C(=O)Cl"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,049 | 1 | |||
11299 | 92-70-6, 776-87-4, 14206-62-3 | 3-Hydroxy-2-naphthoic acid, 3-Hydroxynaphthalene-2-carboxylate, 2-Naphthalenecarboxylic acid, 3-hydroxy-, monosodium salt | 3-hydroxynaphthalene-2-carboxylic acid, 3-hydroxynaphthalene-2-carboxylate, sodium 3-hydroxynaphthalene-2-carboxylate | DTXSID3026560, DTXSID3043992, DTXSID0065729 | DTXCID406560, DTXCID1023992, DTXCID7034622 | 6560, 23992, 34622 | 26560, 43992, 65729 | OC1=CC2C=CC=CC=2C=C1C(O)=O, [O-]C(=O)C1=CC2=CC=CC=C2C=C1O, [Na+].[O-]C(=O)C1C=C2C=CC=CC2=CC=1O | OC1=CC2C=CC=CC=2C=C1C(O)=O | InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14) | ALKYHXVLJMQRLQ-UHFFFAOYSA-N | ?, [Na+] | 0 | NaN | Inactive | NA | 31 | 0.967741935483871 | 0 | Inactive | 0.0 | Inactive | 20 | 1.0 | 0 | 19 | 0.8421052631578947 | 0 | 1187 | OC1=CC2C=CC=CC=2C=C1C(O)=O | O=C(O)c1cc2ccccc2cc1O | ["O=C(O)c1cc2ccccc2cc1O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,187 | 1 | |||
11386 | 94-71-3, 117320-30-6 | 2-Ethoxyphenol, 2-Ethoxy-d5-phenol | 2-ethoxyphenol, C8H10O2 | DTXSID2042276, DTXSID30482719 | DTXCID0022276, DTXCID30433529 | 22276, 433529 | 42276, 482719 | CCOC1C=CC=CC=1O, [2H]C([2H])([2H])C([2H])([2H])OC1=CC=CC=C1O | CCOC1C=CC=CC=1O | InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3 | MOEFFSWKSMRFRQ-UHFFFAOYSA-N | ? | 0 | 32 | 1.0 | 0 | NA | NaN | Inactive | 21 | 1.0 | 0 | 0.0 | Inactive | Inactive | 22 | 1.0 | 0 | 1273 | CCOC1C=CC=CC=1O | CCOc1ccccc1O | ["CCOc1ccccc1O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,273 | 1 | |||
11450 | 95-92-1, 150992-84-0 | Diethyl oxalate, Diethyl (~13~C_2_)ethanedioate | diethyl ethanedioate, C6H10O4 | DTXSID2044472, DTXSID20584418 | DTXCID0024472, DTXCID80535183 | 24472, 535183 | 44472, 584418 | CCOC(=O)C(=O)OCC, CCO[13C](=O)[13C](=O)OCC | CCOC(=O)C(=O)OCC | InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3 | WYACBZDAHNBPPB-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 32 | 1.0 | 0 | Inactive | 0.0 | Inactive | 19 | 1.0 | 0 | NaN | Inactive | NA | 20 | 1.0 | 0 | 1336 | CCOC(=O)C(=O)OCC | CCOC(=O)C(=O)OCC | ["CCOC(=O)C(=O)OCC"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,336 | 1 |
11544 | 98-03-3 | Thiophene-2-carbaldehyde | thiophene-2-carbaldehyde | DTXSID7052656 | DTXCID4031229 | 31229 | 52656 | O=CC1=CC=CS1 | O=CC1=CC=CS1 | InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H | CNUDBTRUORMMPA-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 31 | 1.0 | 0 | NA | NaN | Inactive | 18 | 1.0 | 0 | 0.0 | Inactive | Inactive | 18 | 1.0 | 0 | 1425 | O=CC1=CC=CS1 | O=Cc1cccs1 | ["O=Cc1cccs1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,425 | 1 |
11589 | 98-95-3, 4165-60-0, 61625-12-5, 3681-79-6, 89059-37-0, 29788-23-6 | Nitrobenzene, Nitrobenzene-d5, Copper, (2-nitrophenyl)-, Nitrobenzene-15N, Nitrobenzene-13C6, N,N-Dihydroxyaniline | nitrobenzene, nitro(~2~H_5_)benzene, C6H4CuNO2, C6H5NO2, C6H7NO2 | DTXSID3020964, DTXSID6049690, DTXSID20479092, DTXSID50480611, DTXSID10480612, DTXSID70592422 | DTXCID30964, DTXCID9029649, DTXCID30429902, DTXCID50431421, DTXCID10431422, DTXCID20543186 | 964, 29649, 429902, 431421, 431422, 543186 | 20964, 49690, 479092, 480611, 480612, 592422 | [O-][N+](=O)C1C=CC=CC=1, [2H]C1=C(C([2H])=C([2H])C([2H])=C1[2H])[N+]([O-])=O, [Cu+].[O-][N+](=O)C1[C-]=CC=CC=1, [O-][15N+](=O)C1C=CC=CC=1, [O-][N+](=O)[13C]1[13CH]=[13CH][13CH]=[13CH][13CH]=1, ON(O)C1C=CC=CC=1 | [O-][N+](=O)C1C=CC=CC=1 | InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H | LQNUZADURLCDLV-UHFFFAOYSA-N | ?, [Cu+] | 0 | 32 | 1.0 | 0 | 21 | 1.0 | 0 | 0.0 | Inactive | Inactive | 22 | 0.9545454545454546 | 0 | 1468 | [O-][N+](=O)C1C=CC=CC=1 | O=[N+]([O-])c1ccccc1 | ["O=[N+]([O-])c1ccccc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,468 | 1 | ||||||
11706 | 101-18-8 | 3-Hydroxy-N-phenylaniline | 3-(phenylamino)phenol | DTXSID1025431 | DTXCID605431 | 5431 | 25431 | OC1C=C(C=CC=1)NC1C=CC=CC=1 | OC1C=C(C=CC=1)NC1C=CC=CC=1 | InChI=1S/C12H11NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-9,13-14H | NDACNGSDAFKTGE-UHFFFAOYSA-N | ? | 0 | 1.0 | Inactive | Active(very weak) | 27 | 0.8148148148148148 | 0 | NA | NaN | Inactive | 20 | 1.0 | 0 | 0.0 | Inactive | Inactive | 27 | 0.8148148148148148 | 0 | 1580 | OC1C=C(C=CC=1)NC1C=CC=CC=1 | Oc1cccc(Nc2ccccc2)c1 | ["Oc1cccc(Nc2ccccc2)c1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,580 | 1 |
11913 | 105-64-6 | Peroxydicarbonic acid, bis(1-methylethyl) ester | 2,2'-[dioxybis(carbonyloxy)]dipropane | DTXSID3026722 | DTXCID406722 | 6722 | 26722 | CC(C)OC(=O)OOC(=O)OC(C)C | CC(C)OC(=O)OOC(=O)OC(C)C | InChI=1S/C8H14O6/c1-5(2)11-7(9)13-14-8(10)12-6(3)4/h5-6H,1-4H3 | BWJUFXUULUEGMA-UHFFFAOYSA-N | ? | 0 | 32 | 1.0 | 0 | 19 | 1.0 | 0 | NaN | Inactive | NA | 20 | 1.0 | 0 | 1780 | CC(C)OC(=O)OOC(=O)OC(C)C | CC(C)OC(=O)OOC(=O)OC(C)C | ["CC(C)OC(=O)OOC(=O)OC(C)C"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,780 | 1 | ||||||
11968 | 106-71-8 | 2-Cyanoethyl prop-2-enoate | 2-cyanoethyl prop-2-enoate | DTXSID1044776 | DTXCID9024776 | 24776 | 44776 | C=CC(=O)OCCC#N | C=CC(=O)OCCC#N | InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h2H,1,3,5H2 | AEPWOCLBLLCOGZ-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 33 | 1.0 | 0 | Inactive | 0.0 | Inactive | 20 | 1.0 | 0 | NaN | Inactive | NA | 21 | 1.0 | 0 | 1833 | C=CC(=O)OCCC#N | C=CC(=O)OCCC#N | ["C=CC(=O)OCCC#N"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,833 | 1 |
11973 | 106-87-6 | 4-Vinyl-1-cyclohexene dioxide | 3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane | DTXSID0020604 | DTXCID80604 | 604 | 20604 | C1C2OC2CCC1C1CO1 | C1C2OC2CCC1C1CO1 | InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2 | OECTYKWYRCHAKR-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 32 | 1.0 | 0 | 21 | 1.0 | 0 | NaN | Inactive | NA | 21 | 0.9523809523809523 | 0 | 1838 | C1C2OC2CCC1C1CO1 | C1CC2OC2CC1C1CO1 | ["C1CC2OC2CC1C1CO1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,838 | 1 | |||
12002 | 107-19-7, 53754-15-7 | Propargyl alcohol, Copper(1+) 3-hydroxyprop-1-yn-1-ide | prop-2-yn-1-ol, C3H3CuO | DTXSID5021883, DTXSID30544765 | DTXCID301883, DTXCID20495550 | 1883, 495550 | 21883, 544765 | C#CCO, [Cu+].[C-]#CCO | C#CCO | InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2 | TVDSBUOJIPERQY-UHFFFAOYSA-N | ?, [Cu+] | 0 | 0.0 | Inactive | Inactive | 33 | 1.0 | 0 | Inactive | 0.0 | Inactive | 20 | 1.0 | 0 | NaN | Inactive | NA | 21 | 1.0 | 0 | 1867 | C#CCO | C#CCO | ["C#CCO"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,867 | 1 |
12130 | 109-42-2 | Butyl undec-10-enoate | butyl undec-10-enoate | DTXSID4047624 | DTXCID2027624 | 27624 | 47624 | CCCCOC(=O)CCCCCCCCC=C | CCCCOC(=O)CCCCCCCCC=C | InChI=1S/C15H28O2/c1-3-5-7-8-9-10-11-12-13-15(16)17-14-6-4-2/h3H,1,4-14H2,2H3 | GRAORJFMGCQWRN-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 32 | 0.96875 | 0 | Inactive | 0.0 | Inactive | 20 | 0.85 | 0 | NaN | Inactive | NA | 22 | 1.0 | 0 | 1993 | CCCCOC(=O)CCCCCCCCC=C | C=CCCCCCCCCC(=O)OCCCC | ["C=CCCCCCCCCC(=O)OCCCC"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 1,993 | 1 |
12192 | 110-43-0 | 2-Heptanone | heptan-2-one | DTXSID5021916 | DTXCID601916 | 1916 | 21916 | CCCCCC(C)=O | CCCCCC(C)=O | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 | CATSNJVOTSVZJV-UHFFFAOYSA-N | ? | 0 | 32 | 1.0 | 0 | NA | NaN | Inactive | 21 | 1.0 | 0 | NaN | Inactive | NA | 22 | 1.0 | 0 | 2052 | CCCCCC(C)=O | CCCCCC(C)=O | ["CCCCCC(C)=O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,052 | 1 | |||
12286 | 111-82-0 | Methyl dodecanoate | methyl dodecanoate | DTXSID5026889 | DTXCID206889 | 6889 | 26889 | CCCCCCCCCCCC(=O)OC | CCCCCCCCCCCC(=O)OC | InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3 | UQDUPQYQJKYHQI-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 32 | 0.96875 | 0 | NA | NaN | Inactive | 20 | 0.85 | 0 | NaN | Inactive | NA | 22 | 1.0 | 0 | 2145 | CCCCCCCCCCCC(=O)OC | CCCCCCCCCCCC(=O)OC | ["CCCCCCCCCCCC(=O)OC"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,145 | 1 |
12320 | 112-31-2 | Decanal | decanal | DTXSID4021553 | DTXCID801553 | 1553 | 21553 | CCCCCCCCCC=O | CCCCCCCCCC=O | InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3 | KSMVZQYAVGTKIV-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 32 | 1.0 | 0 | NA | NaN | Inactive | 21 | 1.0 | 0 | NaN | Inactive | NA | 22 | 1.0 | 0 | 2178 | CCCCCCCCCC=O | CCCCCCCCCC=O | ["CCCCCCCCCC=O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,178 | 1 |
12331 | 112-45-8 | Undec-10-enal | undec-10-enal | DTXSID3037757 | DTXCID1017757 | 17757 | 37757 | C=CCCCCCCCCC=O | C=CCCCCCCCCC=O | InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2 | OFHHDSQXFXLTKC-UHFFFAOYSA-N | ? | 0 | 34 | 1.0 | 0 | NA | NaN | Inactive | 21 | 1.0 | 0 | 0.0 | Inactive | Inactive | 22 | 1.0 | 0 | 2189 | C=CCCCCCCCCC=O | C=CCCCCCCCCC=O | ["C=CCCCCCCCCC=O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,189 | 1 | |||
12383 | 114-26-1 | Propoxur | 2-(propan-2-yloxy)phenyl methylcarbamate | DTXSID7021948 | DTXCID301948 | 1948 | 21948 | CNC(=O)OC1=CC=CC=C1OC(C)C | CNC(=O)OC1=CC=CC=C1OC(C)C | InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) | ISRUGXGCCGIOQO-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 32 | 0.9375 | 0 | NA | NaN | Inactive | 21 | 0.9523809523809523 | 0 | 0.0 | Inactive | Inactive | 22 | 1.0 | 0 | 2236 | CNC(=O)OC1=CC=CC=C1OC(C)C | CNC(=O)Oc1ccccc1OC(C)C | ["CNC(=O)Oc1ccccc1OC(C)C"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,236 | 1 |
12449 | 116-52-9 | Dichloralurea | 1,3-bis(2,2,2-trichloro-1-hydroxyethyl)urea | DTXSID0041852 | DTXCID8021852 | 21852 | 41852 | OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | InChI=1S/C5H6Cl6N2O3/c6-4(7,8)1(14)12-3(16)13-2(15)5(9,10)11/h1-2,14-15H,(H2,12,13,16) | PPJXIHLNYDVTDI-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 30 | 0.9 | 0 | Inactive | 0.0 | Inactive | 17 | 0.9411764705882353 | 0 | 0.0 | Inactive | Inactive | 18 | 0.8333333333333334 | 0 | 2296 | OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl | ["O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,296 | 1 |
12513 | 119-32-4 | 4-Methyl-3-nitroaniline | 4-methyl-3-nitroaniline | DTXSID7025633 | DTXCID805633 | 5633 | 25633 | CC1C=CC(N)=CC=1[N+]([O-])=O | CC1C=CC(N)=CC=1[N+]([O-])=O | InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3 | GDIIPKWHAQGCJF-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 33 | 1.0 | 0 | NA | NaN | Inactive | 21 | 0.9523809523809523 | 0 | 0.0 | Inactive | Inactive | 21 | 0.9523809523809523 | 0 | 2359 | CC1C=CC(N)=CC=1[N+]([O-])=O | Cc1ccc(N)cc1[N+](=O)[O-] | ["Cc1ccc(N)cc1[N+](=O)[O-]"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,359 | 1 |
12524 | 119-58-4 | 4,4'-Bis(dimethylamino)benzhydrol | bis[4-(dimethylamino)phenyl]methanol | DTXSID0051603 | DTXCID1030155 | 30155 | 51603 | CN(C)C1C=CC(=CC=1)C(O)C1C=CC(=CC=1)N(C)C | CN(C)C1C=CC(=CC=1)C(O)C1C=CC(=CC=1)N(C)C | InChI=1S/C17H22N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12,17,20H,1-4H3 | YLZSIUVOIFJGQZ-UHFFFAOYSA-N | ? | 0 | NaN | Active | NA | 29 | 0.5517241379310345 | 1 | NA | NaN | Inactive | 19 | 0.9473684210526315 | 0 | NaN | Active | NA | 20 | 0.75 | 1 | 2370 | 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_compara | opera_compara/CoMPARA_QR.csv | 2,370 | 1 |
12538 | 120-23-0, 10042-71-4 | 2-Naphthoxyacetic acid, Sodium (2-naphthalenyloxy)acetate | (naphthalen-2-yloxy)acetic acid, sodium (naphthalen-2-yloxy)acetate | DTXSID2042195, DTXSID4042389 | DTXCID0022195, DTXCID2022389 | 22195, 22389 | 42195, 42389 | OC(=O)COC1=CC2C=CC=CC=2C=C1, [Na+].[O-]C(=O)COC1=CC2C=CC=CC=2C=C1 | OC(=O)COC1=CC2C=CC=CC=2C=C1 | InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) | RZCJYMOBWVJQGV-UHFFFAOYSA-N | ?, [Na+] | 0 | NaN | Inactive | NA | 29 | 0.9310344827586207 | 0 | NA | NaN | Inactive | 19 | 1.0 | 0 | 0.0 | Inactive | Inactive | 18 | 0.9444444444444444 | 0 | 2384 | OC(=O)COC1=CC2C=CC=CC=2C=C1 | O=C(O)COc1ccc2ccccc2c1 | ["O=C(O)COc1ccc2ccccc2c1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,384 | 1 |
12605 | 121-90-4 | 3-Nitrobenzoyl chloride | 3-nitrobenzoyl chloride | DTXSID9025740 | DTXCID105740 | 5740 | 25740 | [O-][N+](=O)C1C=CC=C(C=1)C(=O)Cl | [O-][N+](=O)C1C=CC=C(C=1)C(=O)Cl | InChI=1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H | NXTNASSYJUXJDV-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 31 | 0.8709677419354839 | 0 | Inactive | 0.0 | Inactive | 20 | 1.0 | 0 | 0.0 | Inactive | Inactive | 20 | 0.8 | 0 | 2446 | [O-][N+](=O)C1C=CC=C(C=1)C(=O)Cl | O=C(Cl)c1cccc([N+](=O)[O-])c1 | ["O=C(Cl)c1cccc([N+](=O)[O-])c1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,446 | 1 |
12681 | 123-42-2, 114253-85-9 | Diacetone alcohol, Diacetone alcohol-d12 | 4-hydroxy-4-methylpentan-2-one, C6H12O2 | DTXSID6024917, DTXSID10443621 | DTXCID304917, DTXCID10394442 | 4917, 394442 | 24917, 443621 | CC(=O)CC(C)(C)O, [2H]C([2H])(C(=O)C([2H])([2H])[2H])C(O[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H] | CC(=O)CC(C)(C)O | InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 | SWXVUIWOUIDPGS-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 32 | 0.96875 | 0 | NA | NaN | Inactive | 21 | 0.9523809523809523 | 0 | NaN | Inactive | NA | 22 | 1.0 | 0 | 2519 | CC(=O)CC(C)(C)O | CC(=O)CC(C)(C)O | ["CC(=O)CC(C)(C)O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,519 | 1 |
12861 | 129-73-7, 1173021-13-0, 947601-82-3 | Leucomalachite green, 4,4'-[(~2~H_5_)Phenyl(~2~H)methylene]bis(N,N-dimethylaniline), 4,4'-[(~2~H_5_)Phenylmethylene]bis(N,N-dimethylaniline) | 4,4'-(phenylmethanediyl)bis(N,N-dimethylaniline), C23H26N2 | DTXSID7031531, DTXSID80583568, DTXSID50583590 | DTXCID5011531, DTXCID80534333, DTXCID00534355 | 11531, 534333, 534355 | 31531, 583568, 583590 | CN(C)C1C=CC(=CC=1)C(C1C=CC=CC=1)C1C=CC(=CC=1)N(C)C, [2H]C1=C(C([2H])=C([2H])C([2H])=C1[2H])C([2H])(C1C=CC(=CC=1)N(C)C)C1C=CC(=CC=1)N(C)C, [2H]C1=C(C(C2C=CC(=CC=2)N(C)C)C2C=CC(=CC=2)N(C)C)C([2H])=C([2H])C([2H])=C1[2H] | CN(C)C1C=CC(=CC=1)C(C1C=CC=CC=1)C1C=CC(=CC=1)N(C)C | InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 | WZKXBGJNNCGHIC-UHFFFAOYSA-N | ? | 0 | NaN | Active | NA | 32 | 0.625 | 1 | NA | NaN | Inactive | 19 | 0.9473684210526315 | 0 | 1.0 | Active | Active(very weak) | 21 | 0.7142857142857143 | 1 | 2669 | CN(C)C1C=CC(=CC=1)C(C1C=CC=CC=1)C1C=CC(=CC=1)N(C)C | CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1 | ["CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,669 | 1 |
12879 | 131-01-1, NOCAS_859257 | Deserpidine, CERAPP_12879 | methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate, C32H38N2O8 | DTXSID8020383, DTXSID00859257 | DTXCID80383, DTXCID80209039 | 383, 209039 | 20383, 859257 | COC1=C(C=C(C=C1OC)C(=O)O[C@@H]1C[C@@H]2CN3CCC4C5C=CC=CC=5NC=4[C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC)OC, COC(=O)C1C(OC)C(CC2CN3CCc4c([nH]c5ccccc45)C3CC21)OC(=O)c1cc(OC)c(OC)c(c1)OC | COC1=C(C=C(C=C1OC)C(=O)OC1CC2CN3CCC4C5C=CC=CC=5NC=4C3CC2C(C1OC)C(=O)OC)OC | InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3 | CVBMAZKKCSYWQR-UHFFFAOYSA-N | ? | 0 | 1.0 | Active | Active(weak) | 29 | 0.8620689655172413 | 1 | NA | NaN | Active | 18 | 0.5555555555555556 | 1 | 0.0 | Active | Inactive | 20 | 0.9 | 1 | 2681 | COC1=C(C=C(C=C1OC)C(=O)OC1CC2CN3CCC4C5C=CC=CC=5NC=4C3CC2C(C1OC)C(=O)OC)OC | COC(=O)C1C2CC3c4[nH]c5ccccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC | ["COC(=O)C1C2CC3c4[nH]c5ccccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,681 | 1 |
12941 | 134-28-1, NOCAS_859265 | 2-[(3S,5S,8S)-3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl acetate, CERAPP_12941 | 2-[(3S,5S,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl acetate, C17H28O2 | DTXSID7051684, DTXSID30859265 | DTXCID6030239, DTXCID70210437 | 30239, 210437 | 51684, 859265 | CC(=O)OC(C)(C)[C@@H]1CC2[C@@H](C)CCC=2[C@@H](C)CC1, CC(=O)OC(C)(C)C1CC2C(C)CCC=2C(C)CC1 | CC(=O)OC(C)(C)C1CC2C(C)CCC=2C(C)CC1 | InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3 | DRFSOBZVMGLICQ-UHFFFAOYSA-N | ? | 0 | 29 | 0.6206896551724138 | 0 | 19 | 0.6842105263157895 | 0 | 20 | 0.8 | 0 | 2730 | CC(=O)OC(C)(C)C1CC2C(C)CCC=2C(C)CC1 | CC(=O)OC(C)(C)C1CCC(C)C2=C(C1)C(C)CC2 | ["CC(=O)OC(C)(C)C1CCC(C)C2=C(C1)C(C)CC2"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,730 | 1 | |||||||||
13025 | 138-37-4, 138-39-6, 13009-99-9, 60758-21-6 | Mafenide hydrochloride, Mafenide, Mafenide acetate, Sodium alpha-aminotoluene-4-sulphonamidate | 4-(aminomethyl)benzenesulfonamide hydrochloride (1:1), 4-(aminomethyl)benzenesulfonamide, acetic acid; 4-(aminomethyl)benzenesulfonamide, ? | DTXSID6045296, DTXSID6047860, DTXSID00156334, DTXSID80209579 | DTXCID4025296, DTXCID2027836, DTXCID0078825, DTXCID80132070 | 25296, 27836, 78825, 132070 | 45296, 47860, 156334, 209579 | Cl.NCC1=CC=C(C=C1)S(N)(=O)=O, NCC1=CC=C(C=C1)S(N)(=O)=O, CC(O)=O.NCC1=CC=C(C=C1)S(N)(=O)=O, [Na].NCC1=CC=C(C=C1)S(N)(=O)=O | NCC1=CC=C(C=C1)S(N)(=O)=O | InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11) | TYMRLRRVMHJFTF-UHFFFAOYSA-N | Cl, ?, OC(=O)C, [Na] |^1:0| | 170 | 0.0 | Inactive | Inactive | 32 | 1.0 | 0 | Inactive | 0.0 | Inactive | 20 | 0.95 | 0 | 0.0 | Inactive | Inactive | 21 | 1.0 | 0 | 2788 | NCC1=CC=C(C=C1)S(N)(=O)=O | NCc1ccc(S(N)(=O)=O)cc1 | ["NCc1ccc(S(N)(=O)=O)cc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,788 | 1 |
13055 | 151-21-3, 139-96-8, 2235-54-3, 151-41-7, 2044-56-6, 3032-58-4, 4722-98-9, 155614-07-6, 110863-24-6 | Sodium dodecyl sulfate, Dodecyl sulfate triethanolamine, Ammonium dodecyl sulfate, Lauryl sulfate, Sulfuric acid, monododecyl ester, lithium salt, Sulfuric acid, monododecyl ester, compd. with 2-propanamine (1:1), Sulfuric acid, monododecyl ester, compd. with 2-aminoethanol (1:1), Sodium dodecyl sulfate-1-14C, Sodium (... | sodium dodecyl sulfate, dodecyl hydrogen sulfate - 2,2',2''-nitrilotriethanol (1:1), ammonium dodecyl sulfate, dodecyl hydrogen sulfate, Lithium dodecyl sulfate, dodecyl hydrogen sulfate; propan-2-amine, 2-aminoethanol; dodecyl hydrogen sulfate, C12H26NaO4S, C12H25NaO4S | DTXSID1026031, DTXSID4027076, DTXSID2027462, DTXSID0042088, DTXSID6062125, DTXSID2062799, DTXSID0063573, DTXSID90422671, DTXSID90635724 | DTXCID906031, DTXCID207076, DTXCID107462, DTXCID8022088, DTXCID2036293, DTXCID0038170, DTXCID5040540, DTXCID30373512, DTXCID00586475 | 6031, 7076, 7462, 22088, 36293, 38170, 40540, 373512, 586475 | 26031, 27076, 27462, 42088, 62125, 62799, 63573, 422671, 635724 | [Na+].CCCCCCCCCCCCOS([O-])(=O)=O, CCCCCCCCCCCCOS(O)(=O)=O.OCCN(CCO)CCO, [NH4+].CCCCCCCCCCCCOS([O-])(=O)=O, CCCCCCCCCCCCOS(O)(=O)=O, [Li+].CCCCCCCCCCCCOS([O-])(=O)=O, CCCCCCCCCCCCOS(O)(=O)=O.CC(C)N, CCCCCCCCCCCCOS(O)(=O)=O.NCCO, [Na].CCCCCCCCCCCCOS(O)(=O)=O, [Na+].[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])... | CCCCCCCCCCCCOS(O)(=O)=O | InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) | MOTZDAYCYVMXPC-UHFFFAOYSA-N | [Na+], C(CN(CCO)CCO)O, [NH4+], ?, [Li+], CC(C)N, NCCO, [Na] |^1:0| | 110 | 0.0 | Inactive | Inactive | 31 | 1.0 | 0 | Inactive | 0.0 | Inactive | 20 | 0.9 | 0 | 0.0 | Inactive | Inactive | 22 | 1.0 | 0 | 2812 | CCCCCCCCCCCCOS(O)(=O)=O | CCCCCCCCCCCCOS(=O)(=O)O | ["CCCCCCCCCCCCOS(=O)(=O)O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,812 | 1 |
13063 | 140-29-4, 70026-36-7, 6393-50-6, 83552-81-2, 935-66-0, 73368-35-1, 65538-26-3, 286425-40-9 | Benzyl cyanide, Benzyl-2,3,4,5,6-d5 cyanide, Lithium, (cyanophenylmethyl)-, Phenyl(acetonitrile-1-13C), Phenyl(~2~H_2_)acetonitrile, Phenyl(2-~13~C)acetonitrile, (~2~H_5_)Phenyl(~2~H_2_)acetonitrile, Phenyl(~13~C_2_)acetonitrile | phenylacetonitrile, C8H7N, C8H6LiN | DTXSID2021492, DTXSID20437394, DTXSID60472022, DTXSID00480782, DTXSID60480783, DTXSID20583885, DTXSID40584076, DTXSID50745717 | DTXCID401492, DTXCID40388218, DTXCID30422837, DTXCID00431592, DTXCID60431593, DTXCID20534650, DTXCID10534841, DTXCID40696461 | 1492, 388218, 422837, 431592, 431593, 534650, 534841, 696461 | 21492, 437394, 472022, 480782, 480783, 583885, 584076, 745717 | N#CCC1C=CC=CC=1, [2H]C1=C(CC#N)C([2H])=C([2H])C([2H])=C1[2H], [Li+].N#C[CH-]C1C=CC=CC=1, N#[13C]CC1C=CC=CC=1, [2H]C([2H])(C#N)C1C=CC=CC=1, N#C[13CH2]C1C=CC=CC=1, [2H]C1=C(C([2H])=C([2H])C([2H])=C1[2H])C([2H])([2H])C#N, N#[13C][13CH2]C1C=CC=CC=1 | N#CCC1C=CC=CC=1 | InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 | SUSQOBVLVYHIEX-UHFFFAOYSA-N | ?, [Li+] | 0 | 0.0 | Inactive | Inactive | 33 | 1.0 | 0 | Inactive | 0.0 | Inactive | 20 | 1.0 | 0 | NaN | Inactive | NA | 21 | 1.0 | 0 | 2819 | N#CCC1C=CC=CC=1 | N#CCc1ccccc1 | ["N#CCc1ccccc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,819 | 1 |
13125 | 141-94-6 | Hexetidine | 1,3-bis(2-ethylhexyl)-5-methylhexahydropyrimidin-5-amine | DTXSID1045297 | DTXCID9025297 | 25297 | 45297 | CC1(N)CN(CN(C1)CC(CCCC)CC)CC(CCCC)CC | CC1(N)CN(CN(C1)CC(CCCC)CC)CC(CCCC)CC | InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3 | DTOUUUZOYKYHEP-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 29 | 0.6896551724137931 | 0 | Inactive | 0.0 | Inactive | 18 | 0.6666666666666666 | 0 | 0.0 | Inactive | Inactive | 19 | 0.631578947368421 | 0 | 2869 | CC1(N)CN(CN(C1)CC(CCCC)CC)CC(CCCC)CC | CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 | ["CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 2,869 | 1 |
13416 | 302-97-6, NOCAS_859318 | Etienic acid, CERAPP_13416 | (17beta)-3-oxoandrost-4-ene-17-carboxylic acid, C20H28O3 | DTXSID0057706, DTXSID00859318 | DTXCID8031495, DTXCID30210615 | 31495, 210615 | 57706, 859318 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(O)=O, CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2C(O)=O | CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2C(O)=O | InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23) | YQACAXHKQZCEOI-UHFFFAOYSA-N | ? | 0 | NaN | Active | NA | 31 | 0.7741935483870968 | 1 | NA | NaN | Active | 21 | 1.0 | 1 | 20 | 0.65 | 0 | 3075 | CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2C(O)=O | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)O)CCC12 | ["CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)O)CCC12"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,075 | 1 | |||
13584 | 369-77-7 | Cloflucarban | 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea | DTXSID0048684 | DTXCID0028610 | 28610 | 48684 | O=C(NC1=CC(=C(Cl)C=C1)C(F)(F)F)NC1C=CC(Cl)=CC=1 | O=C(NC1=CC(=C(Cl)C=C1)C(F)(F)F)NC1C=CC(Cl)=CC=1 | InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22) | ZFSXZJXLKAJIGS-UHFFFAOYSA-N | ? | 0 | NaN | Active | NA | 28 | 0.6785714285714286 | 1 | Inactive | 0.0 | Inactive | 18 | 1.0 | 0 | NaN | Active | NA | 19 | 0.7894736842105263 | 1 | 3216 | O=C(NC1=CC(=C(Cl)C=C1)C(F)(F)F)NC1C=CC(Cl)=CC=1 | O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 | ["O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,216 | 1 |
13614 | 393-75-9 | 2-Chloro-1,3-dinitro-5-(trifluoromethyl)benzene | 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene | DTXSID8024781 | DTXCID604781 | 4781 | 24781 | [O-][N+](=O)C1=CC(=CC(=C1Cl)[N+]([O-])=O)C(F)(F)F | [O-][N+](=O)C1=CC(=CC(=C1Cl)[N+]([O-])=O)C(F)(F)F | InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H | HFHAVERNVFNSHL-UHFFFAOYSA-N | ? | 0 | 1.0 | Active | Active(very weak) | 19 | 0.7368421052631579 | 1 | Active(very weak) | 1.0 | Inactive | 20 | 1.0 | 0 | NaN | Active | NA | 19 | 0.7368421052631579 | 1 | 3240 | [O-][N+](=O)C1=CC(=CC(=C1Cl)[N+]([O-])=O)C(F)(F)F | O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl | ["O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,240 | 1 |
13679 | 460-35-5 | 3-chloro-1,1,1-trifluoropropane | 3-chloro-1,1,1-trifluoropropane | DTXSID5042033 | DTXCID3022033 | 22033 | 42033 | FC(F)(F)CCCl | FC(F)(F)CCCl | InChI=1S/C3H4ClF3/c4-2-1-3(5,6)7/h1-2H2 | ZPIFKCVYZBVZIV-UHFFFAOYSA-N | ? | 0 | 29 | 1.0 | 0 | NA | NaN | Inactive | 19 | 1.0 | 0 | 0.0 | Inactive | Inactive | 20 | 1.0 | 0 | 3300 | FC(F)(F)CCCl | FC(F)(F)CCCl | ["FC(F)(F)CCCl"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,300 | 1 | |||
13757 | 479-45-8 | Trinitrophenylmethylnitramine | N-methyl-N,2,4,6-tetranitroaniline | DTXSID7047770 | DTXCID2027751 | 27751 | 47770 | CN(C1C(=CC(=CC=1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O | CN(C1C(=CC(=CC=1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O | InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3 | AGUIVNYEYSCPNI-UHFFFAOYSA-N | ? | 0 | 29 | 0.7586206896551724 | 0 | NA | NaN | Inactive | 19 | 0.9473684210526315 | 0 | 29 | 0.7586206896551724 | 0 | 3363 | CN(C1C(=CC(=CC=1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O | CN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-] | ["CN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-]"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,363 | 1 | ||||||
13766 | 480-40-0 | Chrysin | 5,7-dihydroxy-2-phenyl-4H-chromen-4-one | DTXSID1022396 | DTXCID902396 | 2396 | 22396 | OC1=CC(O)=CC2OC(=CC(=O)C1=2)C1C=CC=CC=1 | OC1=CC(O)=CC2OC(=CC(=O)C1=2)C1C=CC=CC=1 | InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H | RTIXKCRFFJGDFG-UHFFFAOYSA-N | ? | 0 | NaN | Active | NA | 20 | 0.7 | 1 | 20 | 1.0 | 0 | NaN | Active | NA | 20 | 0.7 | 1 | 3371 | OC1=CC(O)=CC2OC(=CC(=O)C1=2)C1C=CC=CC=1 | O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 | ["O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,371 | 1 | |||
13784 | NOCAS_859401 | CERAPP_13784 | C16H10N2O8S2 | DTXSID70859401 | DTXCID10196640 | 196640 | 859401 | OS(=O)(=O)c1cc2c(cc1)N=C(C1Nc3ccc(cc3C1=O)S(O)(=O)=O)C2=O | OS(=O)(=O)C1=CC2=C(C=C1)NC(C1=NC3=CC=C(C=C3C1=O)S(O)(=O)=O)C2=O | InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,13,17H,(H,21,22,23)(H,24,25,26) | JNWVIISDWNCOCN-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 29 | 0.896551724137931 | 0 | Inactive | 0.0 | Inactive | 18 | 1.0 | 0 | 0.0 | Inactive | Inactive | 21 | 0.9047619047619048 | 0 | 3387 | OS(=O)(=O)C1=CC2=C(C=C1)NC(C1=NC3=CC=C(C=C3C1=O)S(O)(=O)=O)C2=O | O=C1C(C2Nc3ccc(S(=O)(=O)O)cc3C2=O)=Nc2ccc(S(=O)(=O)O)cc21 | ["O=C1C(C2Nc3ccc(S(=O)(=O)O)cc3C2=O)=Nc2ccc(S(=O)(=O)O)cc21"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,387 | 1 |
13834 | 494-19-9 | 10,11-Dihydro-5H-dibenz[b,f]azepine | 10,11-dihydro-5H-dibenzo[b,f]azepine | DTXSID8049414 | DTXCID7029374 | 29374 | 49414 | C1CC2=CC=CC=C2NC2=CC=CC=C21 | C1CC2=CC=CC=C2NC2=CC=CC=C21 | InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2 | ZSMRRZONCYIFNB-UHFFFAOYSA-N | ? | 0 | 27 | 0.7777777777777778 | 0 | Inactive | 0.0 | Inactive | 19 | 1.0 | 0 | 19 | 0.5789473684210527 | 0 | 3432 | C1CC2=CC=CC=C2NC2=CC=CC=C21 | c1ccc2c(c1)CCc1ccccc1N2 | ["c1ccc2c(c1)CCc1ccccc1N2"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,432 | 1 | ||||||
13887 | 502-72-7 | Cyclopentadecanone | cyclopentadecanone | DTXSID2047141 | DTXCID0027141 | 27141 | 47141 | O=C1CCCCCCCCCCCCCC1 | O=C1CCCCCCCCCCCCCC1 | InChI=1S/C15H28O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h1-14H2 | OSOIQJGOYGSIMF-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 29 | 0.8620689655172413 | 0 | Inactive | 0.0 | Inactive | 21 | 0.9523809523809523 | 0 | 0.0 | Inactive | Inactive | 21 | 1.0 | 0 | 3483 | O=C1CCCCCCCCCCCCCC1 | O=C1CCCCCCCCCCCCCC1 | ["O=C1CCCCCCCCCCCCCC1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,483 | 1 |
13964 | 514-65-8, 1235-82-1 | Biperiden, Biperiden hydrochloride | 1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol, 1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride (1:1) | DTXSID6022680, DTXSID2047856 | DTXCID802680, DTXCID2027832 | 2680, 27832 | 22680, 47856 | OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1C=CC=CC=1, Cl.OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1C=CC=CC=1 | OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1C=CC=CC=1 | InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 | YSXKPIUOCJLQIE-UHFFFAOYSA-N | ?, Cl | 0 | 0.0 | Active | Inactive | 29 | 0.5172413793103449 | 1 | Inactive | 0.0 | Inactive | 18 | 0.6111111111111112 | 0 | 0.0 | Inactive | Inactive | 18 | 0.5555555555555556 | 0 | 3549 | OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1C=CC=CC=1 | OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 | ["OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,549 | 1 |
13996 | 520-53-6 | Psilocin | 3-[2-(dimethylamino)ethyl]-1H-indol-4-ol | DTXSID5048899 | DTXCID5028825 | 28825 | 48899 | CN(C)CCC1=CNC2C=CC=C(O)C1=2 | CN(C)CCC1=CNC2C=CC=C(O)C1=2 | InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3 | SPCIYGNTAMCTRO-UHFFFAOYSA-N | ? | 0 | 29 | 0.9310344827586207 | 0 | Inactive | 0.0 | Inactive | 18 | 1.0 | 0 | 0.0 | Inactive | Inactive | 18 | 0.8888888888888888 | 0 | 3577 | CN(C)CCC1=CNC2C=CC=C(O)C1=2 | CN(C)CCc1c[nH]c2cccc(O)c12 | ["CN(C)CCc1c[nH]c2cccc(O)c12"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,577 | 1 | |||
14038 | 527-84-4 | 1-Methyl-2-(propan-2-yl)benzene | 1-isopropyl-2-methylbenzene | DTXSID1052165 | DTXCID1030735 | 30735 | 52165 | CC1C=CC=CC=1C(C)C | CC1C=CC=CC=1C(C)C | InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 | WWRCMNKATXZARA-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 34 | 1.0 | 0 | NA | NaN | Inactive | 21 | 0.9523809523809523 | 0 | NaN | Inactive | NA | 22 | 1.0 | 0 | 3612 | CC1C=CC=CC=1C(C)C | Cc1ccccc1C(C)C | ["Cc1ccccc1C(C)C"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,612 | 1 |
14062 | 531-53-3, NOCAS_859461 | Azure A, CERAPP_14062 | 3-amino-7-(dimethylamino)phenothiazin-5-ium chloride, C14H14N3S | DTXSID2040157, DTXSID70859461 | DTXCID0020157, DTXCID90196865 | 20157, 196865 | 40157, 859461 | [Cl-].CN(C)C1=CC2[S+]=C3C=C(N)C=CC3=NC=2C=C1, CN(C)c1cc2[s+]c3cc(N)ccc3[n]c2cc1 | CN(C)C1=CC2[S+]=C3C=C(N)C=CC3=NC=2C=C1 | InChI=1S/C14H14N3S/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12/h3-8H,15H2,1-2H3/q+1 | FXONXBFTEMLSRZ-UHFFFAOYSA-N | [Cl-], ? | 170 | NaN | Active | NA | 26 | 0.7692307692307693 | 1 | 19 | 0.9473684210526315 | 0 | 0.0 | Active | Inactive | 18 | 1.0 | 1 | 3633 | CN(C)C1=CC2[S+]=C3C=C(N)C=CC3=NC=2C=C1 | CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1 | ["CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,633 | 1 | |||
14322 | NOCAS_859490 | CERAPP_14322 | C22H24N2O8 | DTXSID60859490 | DTXCID40196890 | 196890 | 859490 | CC1C2C(C(=O)c3c1cccc3O)C(=O)C1(O)C(C(C(=O)C(C(N)=O)C1=O)N(C)C)C2O | CC1C2C(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/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12-15,17,25,27,32H,1-3H3,(H2,23,31) | VXVNYCRICCVPTD-UHFFFAOYSA-N | ? | 0 | 27 | 0.6296296296296297 | 0 | NA | NaN | Active | 18 | 0.5555555555555556 | 1 | 19 | 0.6842105263157895 | 0 | 3830 | CC1C2C(C(=O)C3C1=CC=CC=3O)C(=O)C1(O)C(C(C(=O)C(C(N)=O)C1=O)N(C)C)C2O | CC1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21 | ["CC1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,830 | 1 | ||||||
14417 | 590-63-6, 674-38-4, 2260-52-8, 944538-49-2, 944538-50-5 | Bethanechol, Bethanechol parent, 2-(Carbamoyloxy)-N,N,N-trimethylpropan-1-aminium iodide, (2R)-2-(Carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride, (2S)-2-(Carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride | 2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride, 2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium, C7H17IN2O2, C7H17ClN2O2 | DTXSID2022676, DTXSID5048398, DTXSID20638743, DTXSID70669845, DTXSID30669846 | DTXCID902676, DTXCID0028371, DTXCID30589494, DTXCID90620594, DTXCID50620595 | 2676, 28371, 589494, 620594, 620595 | 22676, 48398, 638743, 669845, 669846 | [Cl-].CC(C[N+](C)(C)C)OC(N)=O, CC(C[N+](C)(C)C)OC(N)=O, [I-].CC(C[N+](C)(C)C)OC(N)=O, [Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O, [Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O | CC(C[N+](C)(C)C)OC(N)=O | InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1 | NZUPCNDJBJXXRF-UHFFFAOYSA-O | [Cl-], ?, [I-] | 170 | 0.0 | Inactive | Inactive | 29 | 0.9310344827586207 | 0 | Inactive | 0.0 | Inactive | 19 | 1.0 | 0 | 0.0 | Inactive | Inactive | 19 | 0.8947368421052632 | 0 | 3907 | CC(C[N+](C)(C)C)OC(N)=O | CC(C[N+](C)(C)C)OC(N)=O | ["CC(C[N+](C)(C)C)OC(N)=O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,907 | 1 |
14452 | 594-20-7 | 2,2-Dichloropropane | 2,2-dichloropropane | DTXSID7030060 | DTXCID5010060 | 10060 | 30060 | CC(C)(Cl)Cl | CC(C)(Cl)Cl | InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 | ZEOVXNVKXIPWMS-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 30 | 1.0 | 0 | NA | NaN | Inactive | 20 | 1.0 | 0 | 0.0 | Inactive | Inactive | 22 | 1.0 | 0 | 3936 | CC(C)(Cl)Cl | CC(C)(Cl)Cl | ["CC(C)(Cl)Cl"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 3,936 | 1 |
14619 | 618-87-1 | 3,5-Dinitroaniline | 3,5-dinitroaniline | DTXSID0044151 | DTXCID8024151 | 24151 | 44151 | NC1C=C(C=C(C=1)[N+]([O-])=O)[N+]([O-])=O | NC1C=C(C=C(C=1)[N+]([O-])=O)[N+]([O-])=O | InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2 | MPBZUKLDHPOCLS-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 32 | 0.96875 | 0 | NA | NaN | Inactive | 20 | 0.95 | 0 | NaN | Inactive | NA | 20 | 0.95 | 0 | 4084 | NC1C=C(C=C(C=1)[N+]([O-])=O)[N+]([O-])=O | Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | ["Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 4,084 | 1 |
14629 | 619-80-7 | 4-Nitrobenzamide | 4-nitrobenzamide | DTXSID8022086 | DTXCID002086 | 2086 | 22086 | NC(=O)C1C=CC(=CC=1)[N+]([O-])=O | NC(=O)C1C=CC(=CC=1)[N+]([O-])=O | InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10) | ZESWUEBPRPGMTP-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 32 | 0.96875 | 0 | Inactive | 0.0 | Inactive | 20 | 1.0 | 0 | NaN | Inactive | NA | 21 | 1.0 | 0 | 4094 | NC(=O)C1C=CC(=CC=1)[N+]([O-])=O | NC(=O)c1ccc([N+](=O)[O-])cc1 | ["NC(=O)c1ccc([N+](=O)[O-])cc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 4,094 | 1 |
14835 | 653-37-2 | Pentafluorobenzaldehyde | pentafluorobenzaldehyde | DTXSID4022101 | DTXCID802101 | 2101 | 22101 | O=CC1C(F)=C(F)C(F)=C(F)C=1F | O=CC1C(F)=C(F)C(F)=C(F)C=1F | InChI=1S/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H | QJXCFMJTJYCLFG-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 28 | 1.0 | 0 | NA | NaN | Inactive | 19 | 0.9473684210526315 | 0 | NaN | Inactive | NA | 20 | 0.95 | 0 | 4270 | O=CC1C(F)=C(F)C(F)=C(F)C=1F | O=Cc1c(F)c(F)c(F)c(F)c1F | ["O=Cc1c(F)c(F)c(F)c(F)c1F"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 4,270 | 1 |
14915 | 699-12-7, 24086-44-0, 20965-30-4, 62001-72-3 | 2-Phenylmercaptoethanol, Benzoic acid--2-(phenylsulfanyl)ethan-1-ol (1/1), Acetic acid--2-(phenylsulfanyl)ethan-1-ol (1/1), Methanesulfonic acid--2-(phenylsulfanyl)ethan-1-ol (1/1) | 2-(phenylsulfanyl)ethanol, C15H16O3S, C10H14O3S, C9H14O4S2 | DTXSID1046974, DTXSID40782010, DTXSID40782393, DTXSID90812639 | DTXCID9026974, DTXCID00732753, DTXCID70733136, DTXCID60763381 | 26974, 732753, 733136, 763381 | 46974, 782010, 782393, 812639 | OCCSC1C=CC=CC=1, OC(=O)C1C=CC=CC=1.OCCSC1C=CC=CC=1, CC(O)=O.OCCSC1C=CC=CC=1, CS(O)(=O)=O.OCCSC1C=CC=CC=1 | OCCSC1C=CC=CC=1 | InChI=1S/C8H10OS/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 | KWWZHCSQVRVQGF-UHFFFAOYSA-N | ?, OC(=O)C1=CC=CC=C1, OC(=O)C, S(O)(=O)(=O)C | 0 | 0.0 | Inactive | Inactive | 31 | 0.967741935483871 | 0 | Inactive | 0.0 | Inactive | 19 | 1.0 | 0 | NaN | Inactive | NA | 18 | 0.9444444444444444 | 0 | 4340 | OCCSC1C=CC=CC=1 | OCCSc1ccccc1 | ["OCCSc1ccccc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 4,340 | 1 |
15001 | 767-15-7 | 2-Amino-4,6-dihydroxypyrimidine | 4,6-dimethylpyrimidin-2-amine | DTXSID8052510 | DTXCID2031083 | 31083 | 52510 | CC1=CC(C)=NC(N)=N1 | CC1=CC(C)=NC(N)=N1 | InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) | IDQNBVFPZMCDDN-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 32 | 1.0 | 0 | NA | NaN | Inactive | 18 | 1.0 | 0 | 20 | 1.0 | 0 | 4416 | CC1=CC(C)=NC(N)=N1 | Cc1cc(C)nc(N)n1 | ["Cc1cc(C)nc(N)n1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 4,416 | 1 | |||
15072 | 827-61-2 | Aceclidine | 1-azabicyclo[2.2.2]oct-3-yl acetate | DTXSID2045658 | DTXCID0025658 | 25658 | 45658 | CC(=O)OC1CN2CCC1CC2 | CC(=O)OC1CN2CCC1CC2 | InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3 | WRJPSSPFHGNBMG-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 32 | 1.0 | 0 | Inactive | 0.0 | Inactive | 19 | 1.0 | 0 | NaN | Inactive | NA | 20 | 1.0 | 0 | 4472 | CC(=O)OC1CN2CCC1CC2 | CC(=O)OC1CN2CCC1CC2 | ["CC(=O)OC1CN2CCC1CC2"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 4,472 | 1 |
15131 | 869-01-2 | N-Butyl-N-nitrosourea | 1-butyl-1-nitrosourea | DTXSID2020214 | DTXCID60214 | 214 | 20214 | CCCCN(N=O)C(N)=O | CCCCN(N=O)C(N)=O | InChI=1S/C5H11N3O2/c1-2-3-4-8(7-10)5(6)9/h2-4H2,1H3,(H2,6,9) | LSWOCDLIYSKTRX-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 32 | 1.0 | 0 | NA | NaN | Inactive | 19 | 1.0 | 0 | NaN | Inactive | NA | 20 | 1.0 | 0 | 4516 | CCCCN(N=O)C(N)=O | CCCCN(N=O)C(N)=O | ["CCCCN(N=O)C(N)=O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 4,516 | 1 |
15352 | 1024-57-3, 28044-83-9 | Heptachlor epoxide, Heptachlor epoxide A | 2,3,4,5,6,7,7-heptachloro-1b,2,5,5a,6,6a-hexahydro-1aH-2,5-methanoindeno[1,2-b]oxirene, C10H5Cl7O | DTXSID1024126, DTXSID2058752 | DTXCID604126, DTXCID70819929 | 4126, 819929 | 24126, 58752 | ClC1(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C(Cl)=C2Cl, ClC1(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4O[C@@H]4[C@@H](Cl)[C@@H]3[C@]1(Cl)C(Cl)=C2Cl | ClC1(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C(Cl)=C2Cl | InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H | ZXFXBSWRVIQKOD-UHFFFAOYSA-N | ? | 0 | 29 | 0.7241379310344828 | 0 | NA | NaN | Inactive | 21 | 0.8571428571428571 | 0 | 29 | 0.7241379310344828 | 0 | 4698 | ClC1(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C(Cl)=C2Cl | ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl | ["ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 4,698 | 1 | ||||||
15361 | 1038-59-1 | Glyoctamide | N-(cyclooctylcarbamoyl)-4-methylbenzenesulfonamide | DTXSID1046394 | DTXCID9026394 | 26394 | 46394 | CC1C=CC(=CC=1)S(=O)(=O)NC(=O)NC1CCCCCCC1 | CC1C=CC(=CC=1)S(=O)(=O)NC(=O)NC1CCCCCCC1 | InChI=1S/C16H24N2O3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(19)17-14-7-5-3-2-4-6-8-14/h9-12,14H,2-8H2,1H3,(H2,17,18,19) | XTOBSLUVJNOXGB-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 31 | 1.0 | 0 | Inactive | 0.0 | Inactive | 20 | 0.9 | 0 | 1.0 | Inactive | Active(weak) | 19 | 0.9473684210526315 | 0 | 4706 | CC1C=CC(=CC=1)S(=O)(=O)NC(=O)NC1CCCCCCC1 | Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1 | ["Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 4,706 | 1 |
15393 | 1072-15-7, 63283-24-9, NOCAS_51214 | Sulfuric acid, monononyl ester, sodium salt, Sulfuric acid, monononyl ester, Ammonium C8-C10 alkyl ether sulfate | sodium nonyl sulfate, nonyl hydrogen sulfate, ammonium nonyl sulfate | DTXSID7047487, DTXSID2047488, DTXSID7051214 | DTXCID5027487, DTXCID0027488, DTXCID1029461 | 27487, 27488, 29461 | 47487, 47488, 51214 | [Na+].CCCCCCCCCOS([O-])(=O)=O, CCCCCCCCCOS(O)(=O)=O, [NH4+].CCCCCCCCCOS([O-])(=O)=O | CCCCCCCCCOS(O)(=O)=O | InChI=1S/C9H20O4S/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h2-9H2,1H3,(H,10,11,12) | KETHQOOVMIVLCH-UHFFFAOYSA-N | [Na+], ?, [NH4+] | 110 | NaN | Inactive | NA | 31 | 1.0 | 0 | 21 | 0.9047619047619048 | 0 | 0.0 | Inactive | Inactive | 22 | 1.0 | 0 | 4729 | CCCCCCCCCOS(O)(=O)=O | CCCCCCCCCOS(=O)(=O)O | ["CCCCCCCCCOS(=O)(=O)O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 4,729 | 1 | |||
15468 | 1118-92-9 | N,N-Dimethyloctanamide | N,N-dimethyloctanamide | DTXSID9027364 | DTXCID707364 | 7364 | 27364 | CCCCCCCC(=O)N(C)C | CCCCCCCC(=O)N(C)C | InChI=1S/C10H21NO/c1-4-5-6-7-8-9-10(12)11(2)3/h4-9H2,1-3H3 | VHRUBWHAOUIMDW-UHFFFAOYSA-N | ? | 0 | 31 | 1.0 | 0 | NA | NaN | Inactive | 21 | 0.9523809523809523 | 0 | 0.0 | Inactive | Inactive | 21 | 1.0 | 0 | 4788 | CCCCCCCC(=O)N(C)C | CCCCCCCC(=O)N(C)C | ["CCCCCCCC(=O)N(C)C"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 4,788 | 1 | |||
15642 | 1247-42-3, 2036-77-3, NOCAS_859608 | Meprednisone, (16alpha)-17,21-Dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione, CERAPP_15642 | (16beta)-17,21-dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione, C22H28O5 | DTXSID8023260, DTXSID60738059, DTXSID70859608 | DTXCID503260, DTXCID60688803, DTXCID30209281 | 3260, 688803, 209281 | 23260, 738059, 859608 | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO, C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO, CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO | InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3 | PIDANAQULIKBQS-UHFFFAOYSA-N | ? | 0 | 1.0 | Active | Active(weak) | 32 | 0.96875 | 1 | Active(weak) | 1.0 | Active | 21 | 1.0 | 1 | 20 | 0.75 | 0 | 4933 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO | ["CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 4,933 | 1 | |||
16057 | 1689-82-3 | p-Phenylazophenol | 4-[(E)-phenyldiazenyl]phenol | DTXSID3022160 | DTXCID202160 | 2160 | 22160 | OC1C=CC(=CC=1)/N=N/C1C=CC=CC=1 | OC1C=CC(=CC=1)N=NC1C=CC=CC=1 | InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H | BEYOBVMPDRKTNR-UHFFFAOYSA-N | ? | 0 | 29 | 0.8275862068965517 | 0 | NA | NaN | Inactive | 20 | 1.0 | 0 | 20 | 0.55 | 0 | 5163 | OC1C=CC(=CC=1)N=NC1C=CC=CC=1 | Oc1ccc(N=Nc2ccccc2)cc1 | ["Oc1ccc(N=Nc2ccccc2)cc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,163 | 1 | ||||||
16082 | 1715-33-9, 2920-86-7, NOCAS_859674 | Prednisolone sodium succinate, Prednisolone 21-hemisuccinate, CERAPP_16082 | sodium 4-{[(11beta)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoate, 4-{[(11beta)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoic acid, C25H32O8 | DTXSID8023503, DTXSID1048964, DTXSID80859674 | DTXCID503503, DTXCID8028890, DTXCID70196722 | 3503, 28890, 196722 | 23503, 48964, 859674 | [Na+].C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O, C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(O)=O, CC12CC(O)C3C(CCC4=CC(=O)C=CC43C)C1CCC2(O)C(=O)COC(=O)CCC(O)=O | CC12CC(O)C3C(CCC4=CC(=O)C=CC43C)C1CCC2(O)C(=O)COC(=O)CCC(O)=O | InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30) | APGDTXUMTIZLCJ-UHFFFAOYSA-N | [Na+], ? | 110 | 1.0 | Active | Active(weak) | 30 | 0.7333333333333333 | 1 | Active(weak) | 1.0 | Active | 20 | 0.85 | 1 | 19 | 0.6842105263157895 | 0 | 5187 | CC12CC(O)C3C(CCC4=CC(=O)C=CC43C)C1CCC2(O)C(=O)COC(=O)CCC(O)=O | CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O | ["CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,187 | 1 | |||
16220 | 1917-92-6 | 2,4-D-pentyl | pentyl (2,4-dichlorophenoxy)acetate | DTXSID0041351 | DTXCID8021351 | 21351 | 41351 | CCCCCOC(=O)COC1C=CC(Cl)=CC=1Cl | CCCCCOC(=O)COC1C=CC(Cl)=CC=1Cl | InChI=1S/C13H16Cl2O3/c1-2-3-4-7-17-13(16)9-18-12-6-5-10(14)8-11(12)15/h5-6,8H,2-4,7,9H2,1H3 | VZCCHPAEDSPPDG-UHFFFAOYSA-N | ? | 0 | 30 | 0.7666666666666667 | 0 | NA | NaN | Inactive | 20 | 0.95 | 0 | 20 | 0.8 | 0 | 5304 | CCCCCOC(=O)COC1C=CC(Cl)=CC=1Cl | CCCCCOC(=O)COc1ccc(Cl)cc1Cl | ["CCCCCOC(=O)COc1ccc(Cl)cc1Cl"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,304 | 1 | ||||||
16375 | 2104-09-8 | 2-Amino-4-(p-nitrophenyl)thiazole | 4-(4-nitrophenyl)-1,3-thiazol-2-amine | DTXSID9039238 | DTXCID6065 | 65 | 39238 | NC1=NC(=CS1)C1C=CC(=CC=1)[N+]([O-])=O | NC1=NC(=CS1)C1C=CC(=CC=1)[N+]([O-])=O | InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11) | RIKJWJIWXCUKQV-UHFFFAOYSA-N | ? | 0 | 28 | 0.75 | 0 | Inactive | 0.0 | Inactive | 17 | 1.0 | 0 | 28 | 0.75 | 0 | 5429 | NC1=NC(=CS1)C1C=CC(=CC=1)[N+]([O-])=O | Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | ["Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,429 | 1 | ||||||
16391 | 2122-86-3 | 5-(5-Nitro-2-furyl)-1,3,4-oxadiazole-2-ol | 5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-ol | DTXSID5020948 | DTXCID10948 | 948 | 20948 | [O-][N+](=O)C1=CC=C(O1)C1=NN=C(O)O1 | [O-][N+](=O)C1=CC=C(O1)C1=NN=C(O)O1 | InChI=1S/C6H3N3O5/c10-6-8-7-5(14-6)3-1-2-4(13-3)9(11)12/h1-2H,(H,8,10) | OWDANLZJJOCPBK-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 29 | 0.9655172413793104 | 0 | Inactive | 0.0 | Inactive | 17 | 1.0 | 0 | NaN | Inactive | NA | 18 | 0.8888888888888888 | 0 | 5443 | [O-][N+](=O)C1=CC=C(O1)C1=NN=C(O)O1 | O=[N+]([O-])c1ccc(-c2nnc(O)o2)o1 | ["O=[N+]([O-])c1ccc(-c2nnc(O)o2)o1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,443 | 1 |
16469 | 2216-45-7 | 4-Methylbenzyl acetate | 4-methylbenzyl acetate | DTXSID5051866 | DTXCID8030425 | 30425 | 51866 | CC1C=CC(COC(C)=O)=CC=1 | CC1C=CC(COC(C)=O)=CC=1 | InChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3 | WDCUPFMSLUIQBH-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 33 | 0.9696969696969697 | 0 | NA | NaN | Inactive | 20 | 1.0 | 0 | NaN | Inactive | NA | 21 | 1.0 | 0 | 5504 | CC1C=CC(COC(C)=O)=CC=1 | CC(=O)OCc1ccc(C)cc1 | ["CC(=O)OCc1ccc(C)cc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,504 | 1 |
16495 | 2243-47-2, 2113-55-5, 1020718-93-7 | 3-Aminobiphenyl, [1,1'-Biphenyl]-3-amine--hydrogen chloride (1/1), (~2~H_9_)[1,1'-Biphenyl]-3-amine | biphenyl-3-amine, C12H12ClN, C12H11N | DTXSID2036825, DTXSID30481005, DTXSID80661774 | DTXCID0016825, DTXCID00431815, DTXCID20612523 | 16825, 431815, 612523 | 36825, 481005, 661774 | NC1=CC(=CC=C1)C1C=CC=CC=1, Cl.NC1C=C(C=CC=1)C1C=CC=CC=1, [2H]C1=C(N)C([2H])=C(C2=C([2H])C([2H])=C([2H])C([2H])=C2[2H])C([2H])=C1[2H] | NC1=CC(=CC=C1)C1C=CC=CC=1 | InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2 | MUNOBADFTHUUFG-UHFFFAOYSA-N | ?, Cl | 0 | NaN | Inactive | NA | 31 | 0.8709677419354839 | 0 | 21 | 1.0 | 0 | NaN | Inactive | NA | 21 | 0.8571428571428571 | 0 | 5522 | NC1=CC(=CC=C1)C1C=CC=CC=1 | Nc1cccc(-c2ccccc2)c1 | ["Nc1cccc(-c2ccccc2)c1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,522 | 1 | |||
16531 | 2307-68-8 | Pentanochlor | N-(3-chloro-4-methylphenyl)-2-methylpentanamide | DTXSID3042265 | DTXCID1022265 | 22265 | 42265 | CC1=CC=C(C=C1Cl)NC(=O)C(C)CCC | CC1=CC=C(C=C1Cl)NC(=O)C(C)CCC | InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16) | WGVWLKXZBUVUAM-UHFFFAOYSA-N | ? | 0 | 28 | 0.5 | 1 | NA | NaN | Inactive | 20 | 1.0 | 0 | 0.0 | Active | Inactive | 19 | 0.6842105263157895 | 1 | 5551 | CC1=CC=C(C=C1Cl)NC(=O)C(C)CCC | CCCC(C)C(=O)Nc1ccc(C)c(Cl)c1 | ["CCCC(C)C(=O)Nc1ccc(C)c(Cl)c1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,551 | 1 | |||
16540 | 2315-68-6 | Propyl benzoate | propyl benzoate | DTXSID4044878 | DTXCID2024878 | 24878 | 44878 | CCCOC(=O)C1C=CC=CC=1 | CCCOC(=O)C1C=CC=CC=1 | InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 | UDEWPOVQBGFNGE-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 33 | 1.0 | 0 | Inactive | 0.0 | Inactive | 20 | 1.0 | 0 | NaN | Inactive | NA | 21 | 0.9523809523809523 | 0 | 5559 | CCCOC(=O)C1C=CC=CC=1 | CCCOC(=O)c1ccccc1 | ["CCCOC(=O)c1ccccc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,559 | 1 |
16544 | 2327-02-8 | 3,4-Dichlorophenylurea | 1-(3,4-dichlorophenyl)urea | DTXSID2041468 | DTXCID0021468 | 21468 | 41468 | NC(=O)NC1C=C(Cl)C(Cl)=CC=1 | NC(=O)NC1C=C(Cl)C(Cl)=CC=1 | InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) | CYESCLHCWJKRKM-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 29 | 0.7931034482758621 | 0 | Inactive | 0.0 | Inactive | 20 | 1.0 | 0 | 0.0 | Inactive | Inactive | 19 | 0.6842105263157895 | 0 | 5561 | NC(=O)NC1C=C(Cl)C(Cl)=CC=1 | NC(=O)Nc1ccc(Cl)c(Cl)c1 | ["NC(=O)Nc1ccc(Cl)c(Cl)c1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,561 | 1 |
16554 | 2353-33-5, NOCAS_859718 | Decitabine, CERAPP_16554 | 4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one, C8H12N4O4 | DTXSID7030432, DTXSID60859718 | DTXCID5010432, DTXCID40209479 | 10432, 209479 | 30432, 859718 | NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1, NC1=NC(=O)N(C=N1)C1CC(O)C(CO)O1 | NC1=NC(=O)N(C=N1)C1CC(O)C(CO)O1 | InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15) | XAUDJQYHKZQPEU-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 31 | 0.967741935483871 | 0 | Inactive | 0.0 | Inactive | 19 | 0.9473684210526315 | 0 | NaN | Inactive | NA | 21 | 1.0 | 0 | 5568 | NC1=NC(=O)N(C=N1)C1CC(O)C(CO)O1 | Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1 | ["Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,568 | 1 |
16599 | 2408-20-0 | Allyl propionate | prop-2-en-1-yl propanoate | DTXSID0047668 | DTXCID8027668 | 27668 | 47668 | CCC(=O)OCC=C | CCC(=O)OCC=C | InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3 | XRFWKHVQMACVTA-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 33 | 1.0 | 0 | NA | NaN | Inactive | 20 | 1.0 | 0 | 0.0 | Inactive | Inactive | 21 | 1.0 | 0 | 5607 | CCC(=O)OCC=C | C=CCOC(=O)CC | ["C=CCOC(=O)CC"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,607 | 1 |
16749 | 2550-06-3 | Trichloro(3-chloropropyl)silane | trichloro(3-chloropropyl)silane | DTXSID4027492 | DTXCID007492 | 7492 | 27492 | ClCCC[Si](Cl)(Cl)Cl | ClCCC[Si](Cl)(Cl)Cl | InChI=1S/C3H6Cl4Si/c4-2-1-3-8(5,6)7/h1-3H2 | OOXSLJBUMMHDKW-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 28 | 1.0 | 0 | NA | NaN | Inactive | 19 | 1.0 | 0 | NaN | Inactive | NA | 20 | 0.95 | 0 | 5735 | ClCCC[Si](Cl)(Cl)Cl | ClCCC[Si](Cl)(Cl)Cl | ["ClCCC[Si](Cl)(Cl)Cl"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,735 | 1 |
16794 | 2611-82-7 | SX purple | trisodium 7-hydroxy-8-[(Z)-(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate | DTXSID9021213 | DTXCID001213 | 1213 | 21213 | [Na+].[Na+].[Na+].[O-]S(=O)(=O)C1C=C(C=C2C=CC(O)=C(/N=N\C3C=CC(=C4C=CC=CC=34)S([O-])(=O)=O)C2=1)S([O-])(=O)=O | OC1=CC=C2C=C(C=C(C2=C1N=NC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O | InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32) | JZGWEIPJUAIDHM-UHFFFAOYSA-N | [Na+].[Na+].[Na+] | 110 | 26 | 0.8076923076923077 | 0 | 17 | 0.8823529411764706 | 0 | 18 | 0.7777777777777778 | 0 | 5771 | OC1=CC=C2C=C(C=C(C2=C1N=NC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O | O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1 | ["O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,771 | 1 | |||||||||
16871 | 2698-41-1 | (2-Chlorobenzylidene)propanedinitrile | (2-chlorobenzylidene)propanedinitrile | DTXSID9020297 | DTXCID10297 | 297 | 20297 | N#CC(=CC1=CC=CC=C1Cl)C#N | N#CC(=CC1=CC=CC=C1Cl)C#N | InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H | JJNZXLAFIPKXIG-UHFFFAOYSA-N | ? | 0 | 27 | 0.7037037037037037 | 0 | NA | NaN | Inactive | 19 | 1.0 | 0 | 17 | 0.5294117647058824 | 0 | 5836 | N#CC(=CC1=CC=CC=C1Cl)C#N | N#CC(C#N)=Cc1ccccc1Cl | ["N#CC(C#N)=Cc1ccccc1Cl"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,836 | 1 | ||||||
16931 | 2814-77-9 | D&C Red No. 36 | 1-[(E)-(2-chloro-4-nitrophenyl)diazenyl]naphthalen-2-ol | DTXSID7044637 | DTXCID5024637 | 24637 | 44637 | [O-][N+](=O)C1C=C(Cl)C(=CC=1)/N=N/C1=C(O)C=CC2C=CC=CC=21 | [O-][N+](=O)C1C=C(Cl)C(=CC=1)N=NC1=C(O)C=CC2C=CC=CC=21 | InChI=1S/C16H10ClN3O3/c17-13-9-11(20(22)23)6-7-14(13)18-19-16-12-4-2-1-3-10(12)5-8-15(16)21/h1-9,21H | XLTMWFMRJZDFFD-UHFFFAOYSA-N | ? | 0 | NaN | Active | NA | 19 | 0.7368421052631579 | 1 | NA | NaN | Inactive | 20 | 1.0 | 0 | NaN | Active | NA | 19 | 0.7368421052631579 | 1 | 5884 | [O-][N+](=O)C1C=C(Cl)C(=CC=1)N=NC1=C(O)C=CC2C=CC=CC=21 | O=[N+]([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)c(Cl)c1 | ["O=[N+]([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)c(Cl)c1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,884 | 1 |
17031 | 3032-55-1 | Trimethylolethane trinitrate | 2-methyl-3-(nitrooxy)-2-[(nitrooxy)methyl]propyl nitrate | DTXSID7051979 | DTXCID4030542 | 30542 | 51979 | CC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O | CC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O | InChI=1S/C5H9N3O9/c1-5(2-15-6(9)10,3-16-7(11)12)4-17-8(13)14/h2-4H2,1H3 | IPPYBNCEPZCLNI-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 32 | 0.875 | 0 | 20 | 0.85 | 0 | NaN | Inactive | NA | 19 | 0.8947368421052632 | 0 | 5970 | CC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O | CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] | ["CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,970 | 1 | |||
17050 | 3057-08-7 | 5,5-Dimethyl-2-phenoxy-1,3,2-dioxaphosphinane | 5,5-dimethyl-2-phenoxy-1,3,2-dioxaphosphinane | DTXSID6044646 | DTXCID4024646 | 24646 | 44646 | CC1(C)COP(OC2C=CC=CC=2)OC1 | CC1(C)COP(OC2C=CC=CC=2)OC1 | InChI=1S/C11H15O3P/c1-11(2)8-12-15(13-9-11)14-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3 | JSVDMQKVGLGYCM-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 31 | 1.0 | 0 | Inactive | 0.0 | Inactive | 19 | 1.0 | 0 | NaN | Inactive | NA | 20 | 0.95 | 0 | 5985 | CC1(C)COP(OC2C=CC=CC=2)OC1 | CC1(C)COP(Oc2ccccc2)OC1 | ["CC1(C)COP(Oc2ccccc2)OC1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 5,985 | 1 |
17104 | 3131-08-6, 119415-26-8 | Phenacridene chloride, Phenacridane | 9-[4-(hexyloxy)phenyl]-10-methylacridinium chloride, 9-(4-hexoxyphenyl)-10-methylacridin-10-ium | DTXSID8042268, DTXSID80152455 | DTXCID6022268, DTXCID8074946 | 22268, 74946 | 42268, 152455 | [Cl-].CCCCCCOC1C=CC(=CC=1)C1C2C=CC=CC=2[N+](C)=C2C=CC=CC2=1, CCCCCCOC1C=CC(=CC=1)C1C2=CC=CC=C2[N+](C)=C2C=CC=CC2=1 | CCCCCCOC1C=CC(=CC=1)C1C2C=CC=CC=2[N+](C)=C2C=CC=CC2=1 | InChI=1S/C26H28NO/c1-3-4-5-10-19-28-21-17-15-20(16-18-21)26-22-11-6-8-13-24(22)27(2)25-14-9-7-12-23(25)26/h6-9,11-18H,3-5,10,19H2,1-2H3/q+1 | AZKMTXCUMJEDMG-UHFFFAOYSA-N | [Cl-], ? | 170 | NaN | Active | NA | 27 | 0.7037037037037037 | 1 | NA | NaN | Inactive | 15 | 0.8 | 0 | NaN | Inactive | NA | 17 | 0.9411764705882353 | 1 | 6029 | CCCCCCOC1C=CC(=CC=1)C1C2C=CC=CC=2[N+](C)=C2C=CC=CC2=1 | CCCCCCOc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1 | ["CCCCCCOc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 6,029 | 1 |
17140 | 3208-40-0, 528840-73-5 | 2-(3-Phenylpropyl)tetrahydrofuran, Furan, tetrahydro-2-(3-phenylpropyl)-, (2R)- | 2-(3-phenylpropyl)tetrahydrofuran, C13H18O | DTXSID9052004, DTXSID30462253 | DTXCID7030567, DTXCID20413072 | 30567, 413072 | 52004, 462253 | C1CCC(CCCC2C=CC=CC=2)O1, C1CC[C@@H](CCCC2C=CC=CC=2)O1 | C1CCC(CCCC2C=CC=CC=2)O1 | InChI=1S/C13H18O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,6-7,13H,4-5,8-11H2 | PBXKRPSGIACPQF-UHFFFAOYSA-N | ? | 0 | 31 | 1.0 | 0 | NA | NaN | Inactive | 20 | 0.95 | 0 | 20 | 1.0 | 0 | 6058 | C1CCC(CCCC2C=CC=CC=2)O1 | c1ccc(CCCC2CCCO2)cc1 | ["c1ccc(CCCC2CCCO2)cc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 6,058 | 1 | ||||||
17402 | 3753-81-9 | 1,3-Bis(4-carboxyphenoxy)propane | 4,4'-[propane-1,3-diylbis(oxy)]dibenzoic acid | DTXSID8046585 | DTXCID6026585 | 26585 | 46585 | OC(=O)C1C=CC(=CC=1)OCCCOC1C=CC(=CC=1)C(O)=O | OC(=O)C1C=CC(=CC=1)OCCCOC1C=CC(=CC=1)C(O)=O | InChI=1S/C17H16O6/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H,18,19)(H,20,21) | VBISQLWPGDULSX-UHFFFAOYSA-N | ? | 0 | 0.0 | Inactive | Inactive | 30 | 0.9333333333333333 | 0 | Inactive | 0.0 | Inactive | 20 | 1.0 | 0 | 0.0 | Inactive | Inactive | 20 | 0.9 | 0 | 6264 | OC(=O)C1C=CC(=CC=1)OCCCOC1C=CC(=CC=1)C(O)=O | O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1 | ["O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 6,264 | 1 |
17600 | 19406-49-6, 4274-38-8 | 2-Amino-4-(trifluoromethyl)benzenethiol, 2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride | 2-amino-4-(trifluoromethyl)benzenethiol, 2-amino-4-(trifluoromethyl)benzenethiol hydrochloride | DTXSID0057675, DTXSID9057898 | DTXCID1031464, DTXCID0031681 | 31464, 31681 | 57675, 57898 | NC1C=C(C=CC=1S)C(F)(F)F, Cl.NC1C=C(C=CC=1S)C(F)(F)F | NC1C=C(C=CC=1S)C(F)(F)F | InChI=1S/C7H6F3NS/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2 | MVTRQRSNYWDWMY-UHFFFAOYSA-N | ?, Cl | 0 | NaN | Inactive | NA | 32 | 1.0 | 0 | NA | NaN | Inactive | 19 | 0.9473684210526315 | 0 | NaN | Inactive | NA | 18 | 0.9444444444444444 | 0 | 6417 | NC1C=C(C=CC=1S)C(F)(F)F | Nc1cc(C(F)(F)F)ccc1S | ["Nc1cc(C(F)(F)F)ccc1S"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 6,417 | 1 |
17768 | 4790-71-0 | Phenol, 2-[(2-methyl-2-propenyl)oxy]- | 2-[(2-methylprop-2-en-1-yl)oxy]phenol | DTXSID9027578 | DTXCID007578 | 7578 | 27578 | CC(=C)COC1C=CC=CC=1O | CC(=C)COC1C=CC=CC=1O | InChI=1S/C10H12O2/c1-8(2)7-12-10-6-4-3-5-9(10)11/h3-6,11H,1,7H2,2H3 | AAXBKJXGVXNSHI-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 33 | 0.9696969696969697 | 0 | NA | NaN | Inactive | 19 | 1.0 | 0 | NaN | Inactive | NA | 20 | 0.95 | 0 | 6551 | CC(=C)COC1C=CC=CC=1O | C=C(C)COc1ccccc1O | ["C=C(C)COc1ccccc1O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 6,551 | 1 |
17776 | 4819-67-4 | 2-Pentylcyclopentanone | 2-pentylcyclopentanone | DTXSID1044566 | DTXCID9024566 | 24566 | 44566 | CCCCCC1CCCC1=O | CCCCCC1CCCC1=O | InChI=1S/C10H18O/c1-2-3-4-6-9-7-5-8-10(9)11/h9H,2-8H2,1H3 | VNWOJVJCRAHBJJ-UHFFFAOYSA-N | ? | 0 | 33 | 1.0 | 0 | 20 | 1.0 | 0 | 0.0 | Inactive | Inactive | 21 | 1.0 | 0 | 6557 | CCCCCC1CCCC1=O | CCCCCC1CCCC1=O | ["CCCCCC1CCCC1=O"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 6,557 | 1 | ||||||
18041 | 5636-83-9, 1217457-81-2, 121367-05-3 | Dimethindene, (S)-(+)-Dimethindene maleate, N,N-Dimethyl-2-{3-[(1S)-1-(pyridin-2-yl)ethyl]-1H-inden-2-yl}ethan-1-aminium | N,N-dimethyl-2-{3-[1-(pyridin-2-yl)ethyl]-1H-inden-2-yl}ethanamine, N,N-dimethyl-2-{3-[(1S)-1-(pyridin-2-yl)ethyl]-1H-inden-2-yl}ethanamine (2Z)-but-2-enedioate (1:1), C20H25N2 | DTXSID9022942, DTXSID8049040, DTXSID00653176 | DTXCID002942, DTXCID9028966, DTXCID70603926 | 2942, 28966, 603926 | 22942, 49040, 653176 | CC(C1C2=CC=CC=C2CC=1CCN(C)C)C1C=CC=CN=1, C[C@@H](C1C2C=CC=CC=2CC=1CCN(C)C)C1C=CC=CN=1.OC(=O)/C=C\C(O)=O, C[C@@H](C1C2=CC=CC=C2CC=1CC[NH+](C)C)C1=CC=CC=N1 | CC(C1C2=CC=CC=C2CC=1CCN(C)C)C1C=CC=CN=1 | InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3 | MVMQESMQSYOVGV-UHFFFAOYSA-N | ?, C(/C=C\C(=O)O)(=O)O | 0 | 0.0 | Active | Inactive | 28 | 0.5357142857142857 | 1 | Inactive | 0.0 | Inactive | 16 | 1.0 | 0 | NaN | Active | NA | 17 | 0.7058823529411765 | 1 | 6770 | CC(C1C2=CC=CC=C2CC=1CCN(C)C)C1C=CC=CN=1 | CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1 | ["CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 6,770 | 1 |
18050 | 5688-80-2, NOCAS_859923 | 3,4,5-Trimethoxyamphetamine hydrochloride, CERAPP_18050 | 1,2,3-trimethoxy-5-(2-methylpropyl)benzene hydrochloride (1:1), C13H20O3 | DTXSID6048880, DTXSID90859923 | DTXCID2028806, DTXCID60197304 | 28806, 197304 | 48880, 859923 | Cl.COC1C=C(CC(C)C)C=C(OC)C=1OC, CC(C)Cc1cc(OC)c(OC)c(c1)OC | COC1C=C(CC(C)C)C=C(OC)C=1OC | InChI=1S/C13H20O3/c1-9(2)6-10-7-11(14-3)13(16-5)12(8-10)15-4/h7-9H,6H2,1-5H3 | KSAIXMUSQQWFQM-UHFFFAOYSA-N | Cl, ? | 170 | 0.0 | Inactive | Inactive | 28 | 0.8928571428571429 | 0 | Inactive | 0.0 | Inactive | 20 | 1.0 | 0 | 0.0 | Inactive | Inactive | 20 | 0.75 | 0 | 6778 | COC1C=C(CC(C)C)C=C(OC)C=1OC | COc1cc(CC(C)C)cc(OC)c1OC | ["COc1cc(CC(C)C)cc(OC)c1OC"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 6,778 | 1 |
18318 | 6408-80-6, 6247-36-5 | C.I. Acid Blue 145, 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[(4-methyl-2-sulfophenyl)amino]-9,10-dioxo- | disodium 1-amino-4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate, 1-amino-4-[(4-methyl-2-sulfophenyl)amino]-9,10-dioxoanthracene-2-sulfonic acid | DTXSID7041704, DTXSID2064159 | DTXCID5021704, DTXCID9043354 | 21704, 43354 | 41704, 64159 | [Na+].[Na+].CC1=CC(=C(C=C1)NC1C=C(C(N)=C2C=1C(=O)C1C=CC=CC=1C2=O)S([O-])(=O)=O)S([O-])(=O)=O, CC1=CC(=C(C=C1)NC1C=C(C(N)=C2C=1C(=O)C1C=CC=CC=1C2=O)S(O)(=O)=O)S(O)(=O)=O | CC1C=C(C(=CC=1)NC1C=C(C(N)=C2C=1C(=O)C1C=CC=CC=1C2=O)S(O)(=O)=O)S(O)(=O)=O | InChI=1S/C21H16N2O8S2/c1-10-6-7-13(15(8-10)32(26,27)28)23-14-9-16(33(29,30)31)19(22)18-17(14)20(24)11-4-2-3-5-12(11)21(18)25/h2-9,23H,22H2,1H3,(H,26,27,28)(H,29,30,31) | ZXJLRDYNAAGYLU-UHFFFAOYSA-N | [Na+].[Na+], ? | 110 | 28 | 0.7857142857142857 | 0 | NA | NaN | Inactive | 19 | 0.8947368421052632 | 0 | 18 | 0.7777777777777778 | 0 | 6953 | CC1C=C(C(=CC=1)NC1C=C(C(N)=C2C=1C(=O)C1C=CC=CC=1C2=O)S(O)(=O)=O)S(O)(=O)=O | Cc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1 | ["Cc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 6,953 | 1 | ||||||
18659 | 7443-25-6 | Propanedioic acid, [(4-methoxyphenyl)methylene]-, dimethyl ester | dimethyl (4-methoxybenzylidene)propanedioate | DTXSID5042328 | DTXCID3022328 | 22328 | 42328 | COC1C=CC(C=C(C(=O)OC)C(=O)OC)=CC=1 | COC1C=CC(C=C(C(=O)OC)C(=O)OC)=CC=1 | InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3 | JMFYZMAVUHNCPW-UHFFFAOYSA-N | ? | 0 | NaN | Inactive | NA | 31 | 1.0 | 0 | NA | NaN | Inactive | 20 | 1.0 | 0 | 0.0 | Inactive | Inactive | 21 | 1.0 | 0 | 7145 | COC1C=CC(C=C(C(=O)OC)C(=O)OC)=CC=1 | COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OC | ["COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OC"] | valid | 0 | opera_compara | opera_compara/CoMPARA_QR.csv | 7,145 | 1 |
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OPERA androgen-receptor binding and functional activity
OPERA experimental endpoint data for androgen-receptor binding and functional activity. Tables provide molecular structures, observed labels, and original partition fields; source predictions remain separately identified.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-opera_compara", "000_CoMPARA_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_CoMPARA_QR |
full | 47,633 | BD_class_Exp_binary (classification; units not specified), AG_class_Exp_binary (classification; units not specified), AN_class_Exp_binary (classification; units not specified) |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Data quality
- experiment: Labels are measured in a lab.
- 0% unreadable: 40 rows of 47,673 have a SMILES that RDKit cannot read; they are left out of the processed table.
- 24.3% undefined stereo: 24.3% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 8% PAINS alerts: 8% of molecules contain a PAINS substructure, which often looks active in screening assays without real activity.
- 8.5% in rarer class: In a typical task, 8.5% of labeled molecules are in the rarer class. Accuracy is misleading here; use precision and recall.
- 7.7% measured per task: In a typical task, 7.7% of molecules have a value. A missing value means not measured, not inactive.
- 3,650 molecules per task: A typical task has 3,650 labeled molecules.
- no source split: Make your own split. A random split puts near-identical molecules in both training and test sets, so results look better than they will on new compounds. Splitting by scaffold, or by date when dates are given, gives a more realistic estimate.
Dataset notes
- Experimental endpoints are explicitly selected; model consensus and predictions are not targets.
- The source's training and test assignment (Tr_1_Tst_0) is the split.
- Repository distribution is a combination of historical releases, not necessarily all OPERA 2.9.5 training updates.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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