Datasets:
ChemID stringlengths 6 6 | CAS stringlengths 7 32 | Original_SMILES stringlengths 1 251 | preferred_name stringlengths 0 111 | dsstox_substance_id stringlengths 0 44 | dsstox_compound_id stringlengths 0 47 | Canonical_QSARr stringlengths 1 170 | InChI_Code_QSARr stringlengths 17 350 | InChI Key_QSARr stringlengths 27 27 | Salt_Solvent stringclasses 19
values | Salt_Solvent_ID stringclasses 14
values | MPID stringlengths 0 61 | MP stringlengths 3 19 | Tr_1_Tst_0 stringclasses 1
value | source_sdf_record stringlengths 1 4 | SMILES_original stringlengths 1 170 | SMILES_canonical stringlengths 1 170 | structure_key stringlengths 5 174 | 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 8.65k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100003 | 50-02-2|378-44-9 | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO|C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | Dexamethasone | DTXSID3020384|DTXSID3022667 | DTXCID10384|DTXCID002667 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 | UREBDLICKHMUKA-UHFFFAOYSA-N | 0 | 27423|30304 | 247.5 | 1 | 2 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | ["CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 2 | 1 | |
100012 | 50-19-1 | CCC(O)(COC(N)=O)c1ccccc1 | DTXSID40861571 | DTXCID80810487 | CCC(O)(COC(N)=O)C1C=CC=CC=1 | InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13) | WAFIYOULDIWAKR-UHFFFAOYSA-N | 0 | 27431 | 55.0 | 1 | 10 | CCC(O)(COC(N)=O)C1C=CC=CC=1 | CCC(O)(COC(N)=O)c1ccccc1 | ["CCC(O)(COC(N)=O)c1ccccc1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 10 | 1 | ||
100028 | 64-95-9 | CCN(CCOC(=O)C(c1ccccc1)c1ccccc1)CC | Adiphenine | DTXSID0022561 | DTXCID402561 | CCN(CCOC(=O)C(C1C=CC=CC=1)C1C=CC=CC=1)CC | InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 | JGOAIQNSOGZNBX-UHFFFAOYSA-N | 0 | 27447 | 113.5 | 1 | 26 | CCN(CCOC(=O)C(C1C=CC=CC=1)C1C=CC=CC=1)CC | CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 | ["CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 26 | 1 | |
100038 | 50-65-7 | [O-][N+](=O)c1cc(Cl)c(cc1)NC(=O)c1cc(Cl)ccc1O | Niclosamide | DTXSID7040362 | DTXCID5020362 | [O-][N+](=O)C1C=C(Cl)C(=CC=1)NC(=O)C1C=C(Cl)C=CC=1O | InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) | RJMUSRYZPJIFPJ-UHFFFAOYSA-N | 0 | 27456 | 230.0 | 1 | 35 | [O-][N+](=O)C1C=C(Cl)C(=CC=1)NC(=O)C1C=C(Cl)C=CC=1O | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | ["O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 35 | 1 | |
100047 | 50-84-0 | OC(=O)c1ccc(Cl)cc1Cl | 2,4-Dichlorobenzoic acid | DTXSID0024977 | DTXCID104977 | OC(=O)C1=CC=C(Cl)C=C1Cl | InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) | ATCRIUVQKHMXSH-UHFFFAOYSA-N | 0 | 27463 | 164.2 | 1 | 42 | OC(=O)C1=CC=C(Cl)C=C1Cl | O=C(O)c1ccc(Cl)cc1Cl | ["O=C(O)c1ccc(Cl)cc1Cl"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 42 | 1 | |
100048 | 50-85-1 | Cc1cc(O)c(cc1)C(O)=O | m-Cresotic acid | DTXSID30198166 | DTXCID60120657 | CC1=CC(O)=C(C=C1)C(O)=O | InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) | NJESAXZANHETJV-UHFFFAOYSA-N | 0 | 27464 | 177.0 | 1 | 43 | CC1=CC(O)=C(C=C1)C(O)=O | Cc1ccc(C(=O)O)c(O)c1 | ["Cc1ccc(C(=O)O)c(O)c1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 43 | 1 | |
100052 | 492-62-6 | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | D-Glucose | DTXSID30197710 | DTXCID90120201 | OCC1OC(O)C(O)C(O)C1O | InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 | WQZGKKKJIJFFOK-UHFFFAOYSA-N | 0 | 30627 | 133.0 | 1 | 47 | OCC1OC(O)C(O)C(O)C1O | OCC1OC(O)C(O)C(O)C1O | ["OCC1OC(O)C(O)C(O)C1O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 47 | 1 | |
100056 | 51-17-2 | c1[nH]c2ccccc2[n]1 | Benzimidazole | DTXSID8024573 | DTXCID704573 | C1NC2C=CC=CC=2N=1 | InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) | HYZJCKYKOHLVJF-UHFFFAOYSA-N | 0 | 27470 | 170.5 | 1 | 50 | C1NC2C=CC=CC=2N=1 | c1ccc2[nH]cnc2c1 | ["c1ccc2[nH]cnc2c1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 50 | 1 | |
100057 | 51-20-7 | O=C1NC=C(Br)C(=O)N1 | 5-Bromouracil | DTXSID2058758 | DTXCID2040945 | O=C1NC(=O)N=CC1Br | InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1-2H,(H,7,8,9) | LIKAIUUIISHGBT-UHFFFAOYSA-N | 0 | 27471 | 310.0 | 1 | 51 | O=C1NC(=O)N=CC1Br | O=C1N=CC(Br)C(=O)N1 | ["O=C1N=CC(Br)C(=O)N1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 51 | 1 | |
100060 | 51-26-3 | Oc1ccc(cc1I)Oc1c(I)cc(CCC(O)=O)cc1I | Thyropropic acid | DTXSID20198998 | DTXCID80121489 | OC1C=CC(=CC=1I)OC1=C(I)C=C(CCC(O)=O)C=C1I | InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21) | VRORTNGXAKZJML-UHFFFAOYSA-N | 0 | 27474 | 200.0 | 1 | 54 | OC1C=CC(=CC=1I)OC1=C(I)C=C(CCC(O)=O)C=C1I | O=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | ["O=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 54 | 1 | |
100062 | 51-34-3 | CN1[C@@H]2C[C@H](C[C@H]1[C@@H]1O[C@@H]12)OC(=O)[C@H](CO)c1ccccc1 | Scopolamine | DTXSID6023573 | DTXCID603573 | CN1C2CC(CC1C1OC12)OC(=O)C(CO)C1C=CC=CC=1 | InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 | STECJAGHUSJQJN-UHFFFAOYSA-N | 0 | 27476 | 59.0 | 1 | 56 | CN1C2CC(CC1C1OC12)OC(=O)C(CO)C1C=CC=CC=1 | CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 | ["CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 56 | 1 | |
100087 | 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 | 27498 | 198.5 | 1 | 78 | 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_mp | opera_mp/MP_QR.csv | 78 | 1 | |
100088 | 52-68-6 | COP(=O)(OC)C(O)C(Cl)(Cl)Cl | Trichlorfon | DTXSID0021389 | DTXCID701389 | COP(=O)(OC)C(O)C(Cl)(Cl)Cl | InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 | NFACJZMKEDPNKN-UHFFFAOYSA-N | 0 | 27499 | 77.0 | 1 | 79 | COP(=O)(OC)C(O)C(Cl)(Cl)Cl | COP(=O)(OC)C(O)C(Cl)(Cl)Cl | ["COP(=O)(OC)C(O)C(Cl)(Cl)Cl"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 79 | 1 | |
100090 | 52-78-8 | C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC | Norethandrolone | DTXSID0023379 | DTXCID603379 | CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)CC | InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3 | ZDHCJEIGTNNEMY-UHFFFAOYSA-N | 0 | 27500 | 140.5 | 1 | 80 | CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)CC | CCC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C | ["CCC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 80 | 1 | |
100094 | 53-05-4|516-45-0|547-77-3 | C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO|C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO|C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | Tetrahydrocortisone|Allopregnane-3b,17a,21-triol-11,20-dione|Allotetrahydrocortisone | DTXSID70878591|DTXSID10878590|DTXSID30878592 | DTXCID101016635|DTXCID401016634|DTXCID801016636 | CC12CC(=O)C3C(CCC4CC(O)CCC43C)C1CCC2(O)C(=O)CO | InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3 | SYGWGHVTLUBCEM-UHFFFAOYSA-N | 0 | 27503|30825|31116 | 214.333 | 1 | 83 | CC12CC(=O)C3C(CCC4CC(O)CCC43C)C1CCC2(O)C(=O)CO | CC12CCC(O)CC1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO | ["CC12CCC(O)CC1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 83 | 1 | |
100095 | 53-06-5 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | Cortisone | DTXSID5022857 | DTXCID102857 | CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO | InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3 | MFYSYFVPBJMHGN-UHFFFAOYSA-N | 0 | 27504 | 222.0 | 1 | 84 | CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO | CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO | ["CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 84 | 1 | |
100102 | 53-43-0 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O | Dehydroepiandrosterone | DTXSID4020379 | DTXCID40379 | CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O | 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/h3,13-16,20H,4-11H2,1-2H3 | FMGSKLZLMKYGDP-UHFFFAOYSA-N | 0 | 27511 | 140.5 | 1 | 91 | CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O | CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O | ["CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 91 | 1 | |
100109 | 54-04-6 | COc1c(cc(CCN)cc1OC)OC | Mescaline | DTXSID80202303 | DTXCID40124794 | COC1C=C(CCN)C=C(OC)C=1OC | InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3 | RHCSKNNOAZULRK-UHFFFAOYSA-N | 0 | 27518 | 35.5 | 1 | 98 | COC1C=C(CCN)C=C(OC)C=1OC | COc1cc(CCN)cc(OC)c1OC | ["COc1cc(CCN)cc(OC)c1OC"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 98 | 1 | |
100123 | 54-95-5 | C1CCCC[n]2[n][n][n]c21 | Pentylenetetrazol | DTXSID7041091 | DTXCID5021091 | C1CCCCN2N=NN=C21 | InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 | CWRVKFFCRWGWCS-UHFFFAOYSA-N | 0 | 27531 | 59.5 | 1 | 111 | C1CCCCN2N=NN=C21 | C1CCc2nnnn2CC1 | ["C1CCc2nnnn2CC1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 111 | 1 | |
100129 | 55-43-6 | Cl.ClCCN(Cc1ccccc1)Cc1ccccc1 | N-(2-Chloroethyl)dibenzylamine hydrochloride | DTXSID3075337 | DTXCID8041820 | ClCCN(CC1C=CC=CC=1)CC1C=CC=CC=1 | InChI=1S/C16H18ClN/c17-11-12-18(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10H,11-14H2 | GSLWSSUWNCJILM-UHFFFAOYSA-N | Cl | 170 | 27535 | 192.0 | 1 | 115 | ClCCN(CC1C=CC=CC=1)CC1C=CC=CC=1 | ClCCN(Cc1ccccc1)Cc1ccccc1 | ["ClCCN(Cc1ccccc1)Cc1ccccc1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 115 | 1 |
100144 | 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 | 27547 | 218.0 | 1 | 127 | 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_mp | opera_mp/MP_QR.csv | 127 | 1 | |
100162 | 57-03-4 | OCC(O)COP(O)(O)=O | Glycerophosphoric acid I | DTXSID6023105 | DTXCID503105 | OCC(O)COP(O)(O)=O | InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) | AWUCVROLDVIAJX-UHFFFAOYSA-N | 0 | 27559 | -25.0 | 1 | 139 | OCC(O)COP(O)(O)=O | O=P(O)(O)OCC(O)CO | ["O=P(O)(O)OCC(O)CO"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 139 | 1 | |
100163 | 57-06-7 | C=CCN=C=S | Allyl isothiocyanate | DTXSID3020047 | DTXCID8047 | C=CCN=C=S | InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 | ZOJBYZNEUISWFT-UHFFFAOYSA-N | 0 | 27560 | -80.0 | 1 | 140 | C=CCN=C=S | C=CCN=C=S | ["C=CCN=C=S"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 140 | 1 | |
100167 | 57-11-4 | CCCCCCCCCCCCCCCCCC(O)=O | Octadecanoic acid | DTXSID8021642 | DTXCID301642 | CCCCCCCCCCCCCCCCCC(O)=O | InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) | QIQXTHQIDYTFRH-UHFFFAOYSA-N | 0 | 27564 | 68.8 | 1 | 144 | CCCCCCCCCCCCCCCCCC(O)=O | CCCCCCCCCCCCCCCCCC(=O)O | ["CCCCCCCCCCCCCCCCCC(=O)O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 144 | 1 | |
100177 | 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 | 27573 | 157.0 | 1 | 153 | 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_mp | opera_mp/MP_QR.csv | 153 | 1 | |
100179 | 57-47-6 | CN1CC[C@]2(C)[C@H]1N(C)c1ccc(cc21)OC(=O)NC | Physostigmine | DTXSID3023471 | DTXCID603471 | CN1CCC2(C)C1N(C)C1C=CC(=CC2=1)OC(=O)NC | InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) | PIJVFDBKTWXHHD-UHFFFAOYSA-N | 0 | 27575 | 105.5 | 1 | 155 | CN1CCC2(C)C1N(C)C1C=CC(=CC2=1)OC(=O)NC | CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C | ["CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 155 | 1 | |
100194 | 57-85-2 | CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | Testosterone propionate | DTXSID9036515 | DTXCID7016515 | CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3 | PDMMFKSKQVNJMI-UHFFFAOYSA-N | 0 | 27589 | 120.0 | 1 | 169 | CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | ["CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 169 | 1 | |
100199 | 57-97-6 | Cc1c2ccc3ccccc3c2c(C)c2ccccc12 | 7,12-Dimethylbenz(a)anthracene | DTXSID1020510 | DTXCID70510 | CC1C2=CC=C3C=CC=CC3=C2C(C)=C2C=CC=CC=12 | InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3 | ARSRBNBHOADGJU-UHFFFAOYSA-N | 0 | 27594 | 122.5 | 1 | 173 | CC1C2=CC=C3C=CC=CC3=C2C(C)=C2C=CC=CC=12 | Cc1c2ccccc2c(C)c2c1ccc1ccccc12 | ["Cc1c2ccccc2c(C)c2c1ccc1ccccc12"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 173 | 1 | |
100203 | 58-18-4 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(C)O | 17-Methyltestosterone | DTXSID1033664 | DTXCID9013664 | CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2(C)O | InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3 | GCKMFJBGXUYNAG-UHFFFAOYSA-N | 0 | 27598 | 163.0 | 1 | 177 | CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2(C)O | CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O | ["CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 177 | 1 | |
100207 | 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 | 27602 | 236.2 | 1 | 181 | 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_mp | opera_mp/MP_QR.csv | 181 | 1 | |
100223 | 58-73-1 | CN(C)CCOC(c1ccccc1)c1ccccc1 | Diphenhydramine | DTXSID4022949 | DTXCID802949 | CN(C)CCOC(C1C=CC=CC=1)C1C=CC=CC=1 | InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 | ZZVUWRFHKOJYTH-UHFFFAOYSA-N | 0 | 27614 | 168.0 | 1 | 193 | CN(C)CCOC(C1C=CC=CC=1)C1C=CC=CC=1 | CN(C)CCOC(c1ccccc1)c1ccccc1 | ["CN(C)CCOC(c1ccccc1)c1ccccc1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 193 | 1 | |
100230 | 59-00-7 | OC(=O)C1=CC(=O)c2cccc(O)c2N1 | Xanthurenic acid | DTXSID90207728 | DTXCID40130219 | OC(=O)C1CC(=O)C2=CC=CC(O)=C2N=1 | InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-3,12H,4H2,(H,14,15) | WBCCCXBSSMLHOU-UHFFFAOYSA-N | 0 | 27620 | 289.0 | 1 | 199 | OC(=O)C1CC(=O)C2=CC=CC(O)=C2N=1 | O=C(O)C1=Nc2c(O)cccc2C(=O)C1 | ["O=C(O)C1=Nc2c(O)cccc2C(=O)C1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 199 | 1 | |
100239 | 59-49-4 | O=C1Nc2ccccc2O1 | 2-Benzoxazolinone | DTXSID9049324 | DTXCID8029280 | O=C1NC2C=CC=CC=2O1 | InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) | ASSKVPFEZFQQNQ-UHFFFAOYSA-N | 0 | 27629 | 138.0 | 1 | 207 | O=C1NC2C=CC=CC=2O1 | O=c1[nH]c2ccccc2o1 | ["O=c1[nH]c2ccccc2o1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 207 | 1 | |
100241 | 59-63-2 | Cc1cc([n]o1)C(=O)NNCc1ccccc1 | Isocarboxazid | DTXSID4023171 | DTXCID003171 | CC1=CC(=NO1)C(=O)NNCC1C=CC=CC=1 | InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16) | XKFPYPQQHFEXRZ-UHFFFAOYSA-N | 0 | 27631 | 105.5 | 1 | 209 | CC1=CC(=NO1)C(=O)NNCC1C=CC=CC=1 | Cc1cc(C(=O)NNCc2ccccc2)no1 | ["Cc1cc(C(=O)NNCc2ccccc2)no1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 209 | 1 | |
100245 | 59-96-1 | CC(COc1ccccc1)N(CCCl)Cc1ccccc1 | Phenoxybenzamine | DTXSID0023458 | DTXCID803458 | CC(COC1C=CC=CC=1)N(CCCl)CC1C=CC=CC=1 | InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3 | QZVCTJOXCFMACW-UHFFFAOYSA-N | 0 | 27635 | 39.0 | 1 | 213 | CC(COC1C=CC=CC=1)N(CCCl)CC1C=CC=CC=1 | CC(COc1ccccc1)N(CCCl)Cc1ccccc1 | ["CC(COc1ccccc1)N(CCCl)Cc1ccccc1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 213 | 1 | |
100249 | 60-09-3 | Nc1ccc(cc1)/N=N/c1ccccc1 | 4-Aminoazobenzene | DTXSID6024460 | DTXCID004460 | NC1C=CC(=CC=1)N=NC1C=CC=CC=1 | InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 | QPQKUYVSJWQSDY-UHFFFAOYSA-N | 0 | 27637 | 127.0 | 1 | 215 | NC1C=CC(=CC=1)N=NC1C=CC=CC=1 | Nc1ccc(N=Nc2ccccc2)cc1 | ["Nc1ccc(N=Nc2ccccc2)cc1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 215 | 1 | |
100253 | 60-23-1 | NCCS | Cysteamine | DTXSID3022875 | DTXCID902875 | NCCS | InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2 | UFULAYFCSOUIOV-UHFFFAOYSA-N | 0 | 27641 | 98.0 | 1 | 219 | NCCS | NCCS | ["NCCS"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 219 | 1 | |
100257 | 60-33-3 | CCCCC/C=C\C/C=C\CCCCCCCC(O)=O | Linoleic acid | DTXSID2025505 | DTXCID505505 | CCCCCC=CCC=CCCCCCCCC(O)=O | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20) | OYHQOLUKZRVURQ-UHFFFAOYSA-N | 0 | 27644 | -8.5 | 1 | 222 | CCCCCC=CCC=CCCCCCCCC(O)=O | CCCCCC=CCC=CCCCCCCCC(=O)O | ["CCCCCC=CCC=CCCCCCCCC(=O)O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 222 | 1 | |
100280 | 61-76-7 | Cl.CNC[C@H](O)c1cc(O)ccc1 | Phenylephrine hydrochloride | DTXSID3021142 | DTXCID301142 | CNCC(O)C1=CC(O)=CC=C1 | InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3 | SONNWYBIRXJNDC-UHFFFAOYSA-N | Cl | 170 | 27665 | 142.5 | 1 | 243 | CNCC(O)C1=CC(O)=CC=C1 | CNCC(O)c1cccc(O)c1 | ["CNCC(O)c1cccc(O)c1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 243 | 1 |
100287 | 62-23-7 | [O-][N+](=O)c1ccc(cc1)C(O)=O | 4-Nitrobenzoic acid | DTXSID3020966 | DTXCID90966 | [O-][N+](=O)C1C=CC(=CC=1)C(O)=O | InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10) | OTLNPYWUJOZPPA-UHFFFAOYSA-N | 0 | 27670 | 242.0 | 1 | 248 | [O-][N+](=O)C1C=CC(=CC=1)C(O)=O | O=C(O)c1ccc([N+](=O)[O-])cc1 | ["O=C(O)c1ccc([N+](=O)[O-])cc1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 248 | 1 | |
100292 | 1077-28-7 | OC(=O)CCCCC1CCSS1 | alpha-Lipoic acid | DTXSID7025508 | DTXCID705508 | OC(=O)CCCCC1CCSS1 | InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) | AGBQKNBQESQNJD-UHFFFAOYSA-N | 0 | 27673 | 60.5 | 1 | 251 | OC(=O)CCCCC1CCSS1 | O=C(O)CCCCC1CCSS1 | ["O=C(O)CCCCC1CCSS1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 251 | 1 | |
100301 | 62-90-8 | C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 | Nandrolone phenpropionate | DTXSID2023353 | DTXCID603353 | CC12CCC3C(CCC4=CC(=O)CCC43)C1CCC2OC(=O)CCC1C=CC=CC=1 | InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3 | UBWXUGDQUBIEIZ-UHFFFAOYSA-N | 0 | 27681 | 95.5 | 1 | 259 | CC12CCC3C(CCC4=CC(=O)CCC43)C1CCC2OC(=O)CCC1C=CC=CC=1 | CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)CCc1ccccc1 | ["CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)CCc1ccccc1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 259 | 1 | |
100324 | 64-69-7 | OC(=O)CI | Iodoacetic acid | DTXSID5025445 | DTXCID505445 | OC(=O)CI | InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5) | JDNTWHVOXJZDSN-UHFFFAOYSA-N | 0 | 27699 | 82.5 | 1 | 277 | OC(=O)CI | O=C(O)CI | ["O=C(O)CI"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 277 | 1 | |
100326 | 64-77-7 | Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCCC | Tolbutamide | DTXSID8021359 | DTXCID801359 | CC1C=CC(=CC=1)S(=O)(=O)NC(=O)NCCCC | InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) | JLRGJRBPOGGCBT-UHFFFAOYSA-N | 0 | 27701 | 128.5 | 1 | 279 | CC1C=CC(=CC=1)S(=O)(=O)NC(=O)NCCCC | CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | ["CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 279 | 1 | |
100329 | 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 | 27704 | 165.0 | 1 | 282 | CC1N=CC(CO)=C(C=O)C=1O | Cc1ncc(CO)c(C=O)c1O | ["Cc1ncc(CO)c(C=O)c1O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 282 | 1 |
100333 | 65-71-4 | CC1=CNC(=O)NC1=O | Thymine | DTXSID4052342 | DTXCID4030914 | CC1C=NC(=O)NC1=O | InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2-3H,1H3,(H,7,8,9) | UUHVJQQFVHPOGR-UHFFFAOYSA-N | 0 | 27708 | 316.0 | 1 | 286 | CC1C=NC(=O)NC1=O | CC1C=NC(=O)NC1=O | ["CC1C=NC(=O)NC1=O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 286 | 1 | |
100346 | 66-77-3 | O=Cc1cccc2ccccc21 | 1-Naphthaldehyde | DTXSID5058775 | DTXCID2044686 | O=CC1C=CC=C2C=CC=CC2=1 | InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H | SQAINHDHICKHLX-UHFFFAOYSA-N | 0 | 27719 | 33.5 | 1 | 297 | O=CC1C=CC=C2C=CC=CC2=1 | O=Cc1cccc2ccccc12 | ["O=Cc1cccc2ccccc12"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 297 | 1 | |
100348 | 66-81-9 | C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1 | Cycloheximide | DTXSID6024882 | DTXCID204882 | CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)C1 | InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19) | YPHMISFOHDHNIV-UHFFFAOYSA-N | 0 | 27721 | 119.0 | 1 | 299 | CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)C1 | CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1 | ["CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 299 | 1 | |
100354 | 67-45-8 | [O-][N+](=O)c1ccc(C=NN2CCOC2=O)o1 | Furazolidone | DTXSID4041997 | DTXCID60809632 | [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 | 27727 | 255.0 | 1 | 305 | [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_mp | opera_mp/MP_QR.csv | 305 | 1 | |
100363 | 67-71-0 | CS(C)(=O)=O | Dimethyl sulfone | DTXSID4043937 | DTXCID2023937 | CS(C)(=O)=O | InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 | HHVIBTZHLRERCL-UHFFFAOYSA-N | 0 | 27736 | 109.0 | 1 | 314 | CS(C)(=O)=O | CS(C)(=O)=O | ["CS(C)(=O)=O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 314 | 1 | |
100378 | 68-41-7 | N[C@@H]1CONC1=O | Cycloserine | DTXSID8022870 | DTXCID902870 | NC1CONC1=O | InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6) | DYDCUQKUCUHJBH-UHFFFAOYSA-N | 0 | 27749 | 139.5 | 1 | 327 | NC1CONC1=O | NC1CONC1=O | ["NC1CONC1=O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 327 | 1 | |
100388 | 69-72-7 | Oc1ccccc1C(O)=O | Salicylic acid | DTXSID7026368 | DTXCID206368 | OC1C=CC=CC=1C(O)=O | InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) | YGSDEFSMJLZEOE-UHFFFAOYSA-N | 0 | 27755 | 158.0 | 1 | 333 | OC1C=CC=CC=1C(O)=O | O=C(O)c1ccccc1O | ["O=C(O)c1ccccc1O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 333 | 1 | |
100397 | 70-30-4 | Oc1c(Cc2c(Cl)c(Cl)cc(Cl)c2O)c(Cl)c(Cl)cc1Cl | Hexachlorophene | DTXSID6020690 | DTXCID40690 | OC1C(CC2C(Cl)=C(Cl)C=C(Cl)C=2O)=C(Cl)C(Cl)=CC=1Cl | InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2 | ACGUYXCXAPNIKK-UHFFFAOYSA-N | 0 | 27761 | 166.5 | 1 | 339 | OC1C(CC2C(Cl)=C(Cl)C=C(Cl)C=2O)=C(Cl)C(Cl)=CC=1Cl | Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl | ["Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 339 | 1 | |
100399 | 3130-87-8 | NC(=O)CC(N)C(O)=O | DL-Asparagine | DTXSID30859927 | DTXCID90197276 | NC(=O)CC(N)C(O)=O | InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) | DCXYFEDJOCDNAF-UHFFFAOYSA-N | 0 | 27763 | 234.5 | 1 | 341 | NC(=O)CC(N)C(O)=O | NC(=O)CC(N)C(=O)O | ["NC(=O)CC(N)C(=O)O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 341 | 1 | |
100410 | 71-43-2 | c1ccccc1 | Benzene | DTXSID3039242 | DTXCID20135 | C1C=CC=CC=1 | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H | UHOVQNZJYSORNB-UHFFFAOYSA-N | 0 | 27772 | 5.5 | 1 | 350 | C1C=CC=CC=1 | c1ccccc1 | ["c1ccccc1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 350 | 1 | |
100429 | 72-63-9 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(C)O | Methandrostenolone | DTXSID2023276 | DTXCID203276 | CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC2(C)O | InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3 | XWALNWXLMVGSFR-UHFFFAOYSA-N | 0 | 27787 | 163.5 | 1 | 364 | CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC2(C)O | CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O | ["CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 364 | 1 | |
100430 | 72-80-0 | Cc1ccc2c([n]1)c(O)c(Cl)cc2Cl | 5,7-Dichloro-8-hydroxy-2-methylquinoline | DTXSID3048998 | DTXCID3028924 | CC1=CC=C2C(=N1)C(O)=C(Cl)C=C2Cl | InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3 | GPTXWRGISTZRIO-UHFFFAOYSA-N | 0 | 27788 | 114.5 | 1 | 365 | CC1=CC=C2C(=N1)C(O)=C(Cl)C=C2Cl | Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 | ["Cc1ccc2c(Cl)cc(Cl)c(O)c2n1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 365 | 1 | |
100431 | 73-03-0 | Nc1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@@H](C[C@H]1O)CO | Cordycepin | DTXSID1041007 | DTXCID9021007 | NC1=NC=NC2=C1N=CN2C1OC(CC1O)CO | InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13) | OFEZSBMBBKLLBJ-UHFFFAOYSA-N | 0 | 27789 | 225.5 | 1 | 366 | NC1=NC=NC2=C1N=CN2C1OC(CC1O)CO | Nc1ncnc2c1ncn2C1OC(CO)CC1O | ["Nc1ncnc2c1ncn2C1OC(CO)CC1O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 366 | 1 | |
100436 | 73-49-4 | CCC1NC(=O)c2cc(c(Cl)cc2N1)S(N)(=O)=O | Quinethazone | DTXSID9023548 | DTXCID703548 | CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O | InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17) | AGMMTXLNIQSRCG-UHFFFAOYSA-N | 0 | 27793 | 251.0 | 1 | 370 | CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O | CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 | ["CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 370 | 1 | |
100446 | 74-85-1 | C=C | Ethylene | DTXSID1026378 | DTXCID605931 | C=C | InChI=1S/C2H4/c1-2/h1-2H2 | VGGSQFUCUMXWEO-UHFFFAOYSA-N | 0 | 27803 | -169.0 | 1 | 380 | C=C | C=C | ["C=C"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 380 | 1 | |
100447 | 74-86-2 | C#C | Ethyne | DTXSID6026379 | DTXCID906379 | C#C | InChI=1S/C2H2/c1-2/h1-2H | HSFWRNGVRCDJHI-UHFFFAOYSA-N | 0 | 27804 | -80.7 | 1 | 381 | C#C | C#C | ["C#C"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 381 | 1 | |
100455 | 74-96-4 | CCBr | Bromoethane | DTXSID6020199 | DTXCID60199 | CCBr | InChI=1S/C2H5Br/c1-2-3/h2H2,1H3 | RDHPKYGYEGBMSE-UHFFFAOYSA-N | 0 | 27811 | -118.6 | 1 | 388 | CCBr | CCBr | ["CCBr"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 388 | 1 | |
100466 | 75-08-1 | CCS | Ethanethiol | DTXSID9026394 | DTXCID506394 | CCS | InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3 | DNJIEGIFACGWOD-UHFFFAOYSA-N | 0 | 27822 | -147.8 | 1 | 399 | CCS | CCS | ["CCS"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 399 | 1 | |
100470 | 75-12-7 | NC=O | Formamide | DTXSID8025337 | DTXCID805337 | NC=O | InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) | ZHNUHDYFZUAESO-UHFFFAOYSA-N | 0 | 27826 | 2.55 | 1 | 403 | NC=O | NC=O | ["NC=O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 403 | 1 | |
100486 | 75-33-2 | CC(C)S | Isopropyl mercaptan | DTXSID1025481 | DTXCID105481 | CC(C)S | InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 | KJRCEJOSASVSRA-UHFFFAOYSA-N | 0 | 27839 | -130.5 | 1 | 415 | CC(C)S | CC(C)S | ["CC(C)S"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 415 | 1 | |
100496 | 75-46-7 | FC(F)F | Trifluoromethane | DTXSID0026410 | DTXCID706410 | FC(F)F | InChI=1S/CHF3/c2-1(3)4/h1H | XPDWGBQVDMORPB-UHFFFAOYSA-N | 0 | 27848|356124 | -157.55 | 1 | 424 | FC(F)F | FC(F)F | ["FC(F)F"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 424 | 1 | |
100499 | 75-52-5 | C[N+]([O-])=O | Nitromethane | DTXSID2020977 | DTXCID40977 | C[N+]([O-])=O | InChI=1S/CH3NO2/c1-2(3)4/h1H3 | LYGJENNIWJXYER-UHFFFAOYSA-N | 0 | 27850|320020 | -28.45 | 1 | 426 | C[N+]([O-])=O | C[N+](=O)[O-] | ["C[N+](=O)[O-]"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 426 | 1 | |
100502 | 75-56-9 | CC1CO1 | 1,2-Propylene oxide | DTXSID5021207 | DTXCID301207 | CC1CO1 | InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 | GOOHAUXETOMSMM-UHFFFAOYSA-N | 0 | 27853 | -111.9 | 1 | 429 | CC1CO1 | CC1CO1 | ["CC1CO1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 429 | 1 | |
100506 | 75-63-8 | FC(F)(F)Br | Bromotrifluoromethane | DTXSID5026415 | DTXCID706415 | FC(F)(F)Br | InChI=1S/CBrF3/c2-1(3,4)5 | RJCQBQGAPKAMLL-UHFFFAOYSA-N | 0 | 27857|356118 | -170.0 | 1 | 433 | FC(F)(F)Br | FC(F)(F)Br | ["FC(F)(F)Br"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 433 | 1 | |
100507 | 75-64-9 | CC(C)(C)N | tert-Butylamine | DTXSID5024681 | DTXCID404681 | CC(C)(C)N | InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3 | YBRBMKDOPFTVDT-UHFFFAOYSA-N | 0 | 27858 | -72.65 | 1 | 434 | CC(C)(C)N | CC(C)(C)N | ["CC(C)(C)N"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 434 | 1 | |
100517 | 75-76-3 | C[Si](C)(C)C | Tetramethylsilane | DTXSID9026423 | DTXCID206423 | C[Si](C)(C)C | InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3 | CZDYPVPMEAXLPK-UHFFFAOYSA-N | 0 | 27867 | -99.0 | 1 | 443 | C[Si](C)(C)C | C[Si](C)(C)C | ["C[Si](C)(C)C"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 443 | 1 | |
100520 | 75-79-6 | C[Si](Cl)(Cl)Cl | Methyltrichlorosilane | DTXSID4026426 | DTXCID406426 | C[Si](Cl)(Cl)Cl | InChI=1S/CH3Cl3Si/c1-5(2,3)4/h1H3 | JLUFWMXJHAVVNN-UHFFFAOYSA-N | 0 | 27869 | -90.0 | 1 | 445 | C[Si](Cl)(Cl)Cl | C[Si](Cl)(Cl)Cl | ["C[Si](Cl)(Cl)Cl"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 445 | 1 | |
100529 | 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 | 27877|356152|356661 | -105.5 | 1 | 453 | FC(F)(F)CCl | FC(F)(F)CCl | ["FC(F)(F)CCl"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 453 | 1 | |
100530 | 75-89-8 | OCC(F)(F)F | 2,2,2-Trifluoroethanol | DTXSID0021751 | DTXCID401751 | OCC(F)(F)F | InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2 | RHQDFWAXVIIEBN-UHFFFAOYSA-N | 0 | 27878|356662 | -43.5 | 1 | 454 | OCC(F)(F)F | OCC(F)(F)F | ["OCC(F)(F)F"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 454 | 1 | |
100538 | 76-00-6 | CC(O)C(Cl)(Cl)Cl | DTXSID90870395 | DTXCID80818120 | CC(O)C(Cl)(Cl)Cl | InChI=1S/C3H5Cl3O/c1-2(7)3(4,5)6/h2,7H,1H3 | HCMBPASAOZIEDZ-UHFFFAOYSA-N | 0 | 27886 | 50.5 | 1 | 462 | CC(O)C(Cl)(Cl)Cl | CC(O)C(Cl)(Cl)Cl | ["CC(O)C(Cl)(Cl)Cl"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 462 | 1 | ||
100550 | 76-14-2 | FC(F)(Cl)C(F)(F)Cl | 1,2-Dichloro-1,1,2,2-tetrafluoroethane | DTXSID8026434 | DTXCID906434 | FC(F)(Cl)C(F)(F)Cl | InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8 | DDMOUSALMHHKOS-UHFFFAOYSA-N | 0 | 27897|356134|356666 | -94.0 | 1 | 473 | FC(F)(Cl)C(F)(F)Cl | FC(F)(Cl)C(F)(F)Cl | ["FC(F)(Cl)C(F)(F)Cl"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 473 | 1 | |
100554 | 76-19-7 | FC(F)(C(F)(F)F)C(F)(F)F | Perflutren | DTXSID9052503 | DTXCID3031076 | FC(F)(C(F)(F)F)C(F)(F)F | InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11 | QYSGYZVSCZSLHT-UHFFFAOYSA-N | 0 | 27901|356166|356671|356672 | -156.55 | 1 | 477 | FC(F)(C(F)(F)F)C(F)(F)F | FC(F)(F)C(F)(F)C(F)(F)F | ["FC(F)(F)C(F)(F)C(F)(F)F"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 477 | 1 | |
100557 | 76-23-3 | CCCC(CC)C1(CC)C(=O)NC(=O)NC1=O | DTXSID50861623 | DTXCID20810522 | CCCC(CC)C1(CC)C(=O)NC(=O)NC1=O | InChI=1S/C12H20N2O3/c1-4-7-8(5-2)12(6-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17) | ZLUNGGZJSQDFPH-UHFFFAOYSA-N | 0 | 27904 | 122.0 | 1 | 480 | CCCC(CC)C1(CC)C(=O)NC(=O)NC1=O | CCCC(CC)C1(CC)C(=O)NC(=O)NC1=O | ["CCCC(CC)C1(CC)C(=O)NC(=O)NC1=O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 480 | 1 | ||
100564 | 76-39-1 | CC(C)(CO)[N+]([O-])=O | 2-Methyl-2-nitro-1-propanol | DTXSID8026436 | DTXCID706436 | CC(C)(CO)[N+]([O-])=O | InChI=1S/C4H9NO3/c1-4(2,3-6)5(7)8/h6H,3H2,1-2H3 | MVGJRISPEUZYAQ-UHFFFAOYSA-N | 0 | 27911|320076 | 89.75 | 1 | 487 | CC(C)(CO)[N+]([O-])=O | CC(C)(CO)[N+](=O)[O-] | ["CC(C)(CO)[N+](=O)[O-]"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 487 | 1 | |
100566 | 76-42-6 | COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c42)C(=O)CC[C@]53O | Oxycodone | DTXSID5023407 | DTXCID903407 | COC1C=CC2CC3N(C)CCC45C(OC=1C4=2)C(=O)CCC53O | InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 | BRUQQQPBMZOVGD-UHFFFAOYSA-N | 0 | 27913 | 219.0 | 1 | 489 | COC1C=CC2CC3N(C)CCC45C(OC=1C4=2)C(=O)CCC53O | COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314 | ["COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 489 | 1 | |
100568 | 76-44-8 | ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl | Heptachlor | DTXSID3020679 | DTXCID70679 | ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl | InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H | FRCCEHPWNOQAEU-UHFFFAOYSA-N | 0 | 27915 | 95.5 | 1 | 491 | ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl | ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl | ["ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 491 | 1 | |
100570 | 76-47-1 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CN(CC)CC | Hydrocortamate | DTXSID1057824 | DTXCID2031613 | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CN(CC)CC | InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3 | FWFVLWGEFDIZMJ-UHFFFAOYSA-N | 0 | 27916 | 162.5 | 1 | 492 | CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CN(CC)CC | CCN(CC)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C | ["CCN(CC)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 492 | 1 | |
100594 | 76-94-8 | CC1(c2ccccc2)C(=O)NC(=O)NC1=O | Phenylmethylbarbituric acid | DTXSID00226900 | DTXCID90149391 | CC1(C2C=CC=CC=2)C(=O)NC(=O)NC1=O | InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16) | LSAOZCAKUIANSQ-UHFFFAOYSA-N | 0 | 27937 | 220.0 | 1 | 513 | CC1(C2C=CC=CC=2)C(=O)NC(=O)NC1=O | CC1(c2ccccc2)C(=O)NC(=O)NC1=O | ["CC1(c2ccccc2)C(=O)NC(=O)NC1=O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 513 | 1 | |
100596 | 77-03-2 | CCC1(CC)C(=O)NCCC1=O | 3,3-Diethyl-2,4-dioxopiperidine | DTXSID30227804 | DTXCID40150295 | CCC1(CC)C(=O)NCCC1=O | InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12) | RGEVWUKXWFOAID-UHFFFAOYSA-N | 0 | 27939 | 104.0 | 1 | 515 | CCC1(CC)C(=O)NCCC1=O | CCC1(CC)C(=O)CCNC1=O | ["CCC1(CC)C(=O)CCNC1=O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 515 | 1 | |
100600 | 77-09-8 | Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1 | Phenolphthalein | DTXSID0021125 | DTXCID901125 | OC1C=CC(=CC=1)C1(OC(=O)C2C=CC=CC1=2)C1C=CC(O)=CC=1 | InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H | KJFMBFZCATUALV-UHFFFAOYSA-N | 0 | 27943 | 262.5 | 1 | 519 | OC1C=CC(=CC=1)C1(OC(=O)C2C=CC=CC1=2)C1C=CC(O)=CC=1 | O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 | ["O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 519 | 1 | |
100602 | 77-21-4 | CCC1(CCC(=O)NC1=O)c1ccccc1 | Glutethimide | DTXSID1023102 | DTXCID303102 | CCC1(CCC(=O)NC1=O)C1C=CC=CC=1 | InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16) | JMBQKKAJIKAWKF-UHFFFAOYSA-N | 0 | 27945 | 84.0 | 1 | 521 | CCC1(CCC(=O)NC1=O)C1C=CC=CC=1 | CCC1(c2ccccc2)CCC(=O)NC1=O | ["CCC1(c2ccccc2)CCC(=O)NC1=O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 521 | 1 | |
100609 | 77-40-7 | CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | Bisphenol B | DTXSID4022442 | DTXCID002442 | CCC(C)(C1C=CC(O)=CC=1)C1C=CC(O)=CC=1 | InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3 | HTVITOHKHWFJKO-UHFFFAOYSA-N | 0 | 27952 | 120.5 | 1 | 528 | CCC(C)(C1C=CC(O)=CC=1)C1C=CC(O)=CC=1 | CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | ["CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 528 | 1 | |
100617 | 77-59-8 | C[C@@H]1CN[C@@]2(CC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | Tomatidine | DTXSID0037102 | DTXCID8017102 | CC1CNC2(CC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C | InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3 | XYNPYHXGMWJBLV-UHFFFAOYSA-N | 0 | 27960 | 210.5 | 1 | 536 | CC1CNC2(CC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C | CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C | ["CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 536 | 1 | |
100621 | 77-66-7 | CC(=O)NC(=O)NC(=O)C(Br)(CC)CC | Butanamide, N-[(acetylamino)carbonyl]-2-bromo-2-ethyl- | DTXSID9058810 | DTXCID7047936 | CC(=O)NC(=O)NC(=O)C(Br)(CC)CC | InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15) | SAZUGELZHZOXHB-UHFFFAOYSA-N | 0 | 27964 | 109.0 | 1 | 540 | CC(=O)NC(=O)NC(=O)C(Br)(CC)CC | CCC(Br)(CC)C(=O)NC(=O)NC(C)=O | ["CCC(Br)(CC)C(=O)NC(=O)NC(C)=O"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 540 | 1 | |
100624 | 77-73-6 | C1C=CC2C3CC(C=C3)C21 | Dicyclopentadiene | DTXSID5025023 | DTXCID305023 | C1C=CC2C3CC(C=C3)C21 | InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2 | HECLRDQVFMWTQS-UHFFFAOYSA-N | 0 | 27967|33219 | 15.5 | 1 | 543 | C1C=CC2C3CC(C=C3)C21 | C1=CC2C3C=CC(C3)C2C1 | ["C1=CC2C3C=CC(C3)C2C1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 543 | 1 | |
100634 | 77-85-0 | CC(CO)(CO)CO | 2-(Hydroxymethyl)-2-methyl-1,3-propanediol | DTXSID2026444 | DTXCID206444 | CC(CO)(CO)CO | InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3 | QXJQHYBHAIHNGG-UHFFFAOYSA-N | 0 | 27976 | 204.0 | 1 | 552 | CC(CO)(CO)CO | CC(CO)(CO)CO | ["CC(CO)(CO)CO"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 552 | 1 | |
100636 | 77-90-7 | CC(=O)OC(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)OCCCC | Acetyl tributyl citrate | DTXSID2026446 | DTXCID006446 | CC(=O)OC(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)OCCCC | InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 | QZCLKYGREBVARF-UHFFFAOYSA-N | 0 | 27977 | -80.0 | 1 | 553 | CC(=O)OC(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)OCCCC | CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC | ["CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 553 | 1 | |
100646 | 78-11-5 | [O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O | Pentaerythritol tetranitrate | DTXSID2023430 | DTXCID901109 | [O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O | InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 | TZRXHJWUDPFEEY-UHFFFAOYSA-N | 0 | 27983 | 140.5 | 1 | 559 | [O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O | O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] | ["O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 559 | 1 | |
100653 | 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 | 27988 | 77.5 | 1 | 564 | 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_mp | opera_mp/MP_QR.csv | 564 | 1 | |
100656 | 78-41-1 | Cc1ccc(cc1)C(O)(Cc1ccc(Cl)cc1)c1ccc(cc1)OCCN(CC)CC | Triparanol | DTXSID6046507 | DTXCID4026507 | CC1C=CC(=CC=1)C(O)(CC1C=CC(Cl)=CC=1)C1C=CC(=CC=1)OCCN(CC)CC | InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3 | SYHDSBBKRLVLFF-UHFFFAOYSA-N | 0 | 27991 | 103.0 | 1 | 567 | CC1C=CC(=CC=1)C(O)(CC1C=CC(Cl)=CC=1)C1C=CC(=CC=1)OCCN(CC)CC | CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 | ["CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 567 | 1 | |
100657 | 78-42-2 | CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC | Tris(2-ethylhexyl) phosphate | DTXSID0021414 | DTXCID801414 | CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC | InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 | GTVWRXDRKAHEAD-UHFFFAOYSA-N | 0 | 27992 | -74.0 | 1 | 568 | CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC | CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC | ["CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 568 | 1 | |
100664 | 78-67-1 | CC(C)(C#N)N=NC(C)(C)C#N | 2,2'-Azobis(2-methylpropanenitrile) | DTXSID1026457 | DTXCID60809637 | CC(C)(C#N)N=NC(C)(C)C#N | InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3 | OZAIFHULBGXAKX-UHFFFAOYSA-N | 0 | 27999 | 101.5 | 1 | 575 | CC(C)(C#N)N=NC(C)(C)C#N | CC(C)(C#N)N=NC(C)(C)C#N | ["CC(C)(C#N)N=NC(C)(C)C#N"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 575 | 1 | |
100666 | 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 | 28000 | -29.3 | 1 | 576 | BrCC(Br)Br | BrCC(Br)Br | ["BrCC(Br)Br"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 576 | 1 | |
100668 | 78-76-2 | CCC(C)Br | 2-Bromobutane | DTXSID7021499 | DTXCID201499 | CCC(C)Br | InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3 | UPSXAPQYNGXVBF-UHFFFAOYSA-N | 0 | 28002 | -112.0 | 1 | 578 | CCC(C)Br | CCC(C)Br | ["CCC(C)Br"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 578 | 1 | |
100672 | 78-80-8 | CC(=C)C#C | 1-Buten-3-yne, 2-methyl- | DTXSID20228648 | DTXCID70151139 | CC(=C)C#C | InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3 | BOFLDKIFLIFLJA-UHFFFAOYSA-N | 0 | 28006 | -113.0 | 1 | 582 | CC(=C)C#C | C#CC(=C)C | ["C#CC(=C)C"] | valid | 0 | opera_mp | opera_mp/MP_QR.csv | 582 | 1 |
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OPERA melting points
OPERA experimental endpoint data for melting points. 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_mp", "000_MP_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_MP_QR |
train, test | 8,697 | MP (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.
- 0% unreadable: 1 row of 8,698 have a SMILES that RDKit cannot read; they are left out of the processed table.
- 19.2% undefined stereo: 19.2% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 8,642 labeled molecules: 8,642 molecules have a label.
- 15 molecules in two sets: The source divides the data into train (6,479 rows), test (2,166 rows). Use this division to compare with published results. 15 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:
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