molecule_id stringlengths 64 64 | canonical_smiles stringlengths 1 1.66k | no_stereo_smiles stringlengths 1 1.66k | neutral_parent_smiles stringlengths 1 1.66k | inchikey stringlengths 27 27 ⌀ | formula stringlengths 1 21 | inchi_status stringclasses 3
values | canonical_roundtrip_status stringclasses 2
values | fallback_source_smiles stringclasses 4
values | property_error stringclasses 0
values |
|---|---|---|---|---|---|---|---|---|---|
000006ad608571d8cb34bb9e665ab2ef993c3062eaa8fa17758c01e1822a3236 | CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCCC1 | CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCCC1 | CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCCC1 | GZIIUJBFAGFLFM-UHFFFAOYSA-N | C13H24N2O3 | valid | valid | null | null |
00000c1b70a5bc1a7e96933ff9eedb3d5d725bcaea26a5c5d5a99e0e1c76a121 | O=C1c2ccccc2C(=O)N1CCC1CO1 | O=C1c2ccccc2C(=O)N1CCC1CO1 | O=C1c2ccccc2C(=O)N1CCC1CO1 | KPQFNAHIBWPUSX-UHFFFAOYSA-N | C12H11NO3 | valid | valid | null | null |
00000cb34cebf251abb5800ec4c2fbbe504c1b903829411b3f22c1239009e703 | CC(C)(C)c1cccc2c1CCN1C(=O)CNC(=O)C=C21 | CC(C)(C)c1cccc2c1CCN1C(=O)CNC(=O)C=C21 | CC(C)(C)c1cccc2c1CCN1C(=O)CNC(=O)C=C21 | XPKGHTDMMQJCGT-UHFFFAOYSA-N | C17H20N2O2 | valid | valid | null | null |
000015c7331329ee76656d20d9b44bd1298308808e05c4be3fe85a0dc75f92f4 | N=C1N(c2ccccc2)C(c2ccccc2)CN1S(=O)(=O)c1ccccc1 | N=C1N(c2ccccc2)C(c2ccccc2)CN1S(=O)(=O)c1ccccc1 | N=C1N(c2ccccc2)C(c2ccccc2)CN1S(=O)(=O)c1ccccc1 | JCJKMPYJTGXQLM-UHFFFAOYSA-N | C21H19N3O2S | valid | valid | null | null |
00002018d875be46a5f2a58fd73d7ea3889bf2c55306dadbb318113b4d2a61e5 | COC(=O)c1cc(F)c(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1 | COC(=O)c1cc(F)c(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1 | COC(=O)c1cc(F)c(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1 | HILVJMRULKGMJV-UHFFFAOYSA-N | C16H16F4O5S | valid | valid | null | null |
0000281a10e833f547808630a7264cbbe238b3d101e78bb4dce462dca726a3dc | C=C[C@@](C)(n1nnc(-c2ccccc2)n1)[Si](C)(C)C | C=CC(C)(n1nnc(-c2ccccc2)n1)[Si](C)(C)C | C=CC(C)(n1nnc(-c2ccccc2)n1)[Si](C)(C)C | RVTISFJLIYMHPE-AWEZNQCLSA-N | C14H20N4Si | valid | valid | null | null |
00002c9bf2c7699980d311db2407a1261cc9a1565fd045281c8f8b09fe949ded | O=C(O)c1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 | O=C(O)c1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 | O=C(O)c1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 | DNLPYLJHIVWKJW-UHFFFAOYSA-N | C16H10F6O3 | valid | valid | null | null |
000030b78da6133fde8d416566a19b470a9d46f9649c3313e02d34c67df1deaf | C[C@H]([C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-] | CC(C(CC(=O)c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-] | CC(C(CC(=O)c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-] | OMRWJDKUICSJQY-WBMJQRKESA-N | C17H16ClNO3 | valid | valid | null | null |
00003368b6136bc101ca461af0300bae14995004fd5cf97da38b4278ee5f315f | COC(=O)Cc1ccc2oc(C(O)(COCc3ccccc3)c3c(C)noc3C)cc2c1 | COC(=O)Cc1ccc2oc(C(O)(COCc3ccccc3)c3c(C)noc3C)cc2c1 | COC(=O)Cc1ccc2oc(C(O)(COCc3ccccc3)c3c(C)noc3C)cc2c1 | UGVKCDMYBMZYOA-UHFFFAOYSA-N | C25H25NO6 | valid | valid | null | null |
00003f0851f43eb57a393a63fabae59ca0103e28983171c8c5c08368f72d950f | COc1cccc(F)c1N(c1c(F)cccc1F)c1c(OC)cccc1OC | COc1cccc(F)c1N(c1c(F)cccc1F)c1c(OC)cccc1OC | COc1cccc(F)c1N(c1c(F)cccc1F)c1c(OC)cccc1OC | RJQUBIZNDDSBFF-UHFFFAOYSA-N | C21H18F3NO3 | valid | valid | null | null |
000041ac2d47f5f7db797d5ef97cd4e2e7e4d78f1faf5abe713d3a03e6cde2ef | Cc1ccc(N)c(-c2ccco2)c1 | Cc1ccc(N)c(-c2ccco2)c1 | Cc1ccc(N)c(-c2ccco2)c1 | JBWLYHNOZPPZKU-UHFFFAOYSA-N | C11H11NO | valid | valid | null | null |
0000466a5afb4998b308c51fd121c632a16d45ac8ec470d1374a620ebe4fc3e6 | Cc1ccc(N2CCN3C[C@@H](C2)[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2cc(C)ccc23)cc1 | Cc1ccc(N2CCN3CC(C2)C(N(c2ccccc2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2cc(C)ccc23)cc1 | Cc1ccc(N2CCN3CC(C2)C(N(c2ccccc2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2cc(C)ccc23)cc1 | ZALNYZJJSLWOSL-CVYDZTKKSA-N | C36H41N3O2S | valid | valid | null | null |
00004d97bd9cdd203e24c9bd4986b979678955a9c8a9550a4477e8c1d9ba0f10 | CC(C)c1nc(CN(C)/C(O)=N/[C@H](/C(O)=N/[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)/N=C(\O)OCc2cncs2)C(C)C)cs1 | CC(C)c1nc(CN(C)C(O)=NC(C(O)=NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)N=C(O)OCc2cncs2)C(C)C)cs1 | CC(C)c1nc(CN(C)C(O)=NC(C(O)=NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)N=C(O)OCc2cncs2)C(C)C)cs1 | NCDNCNXCDXHOMX-XGKFQTDJSA-N | C37H48N6O5S2 | valid | valid | null | null |
00004e3b8100792c5eac9ce36a3f371f2903ca7a8d9b7275a1901841050428ae | OC(c1ccccc1)c1ccccc1Cl | OC(c1ccccc1)c1ccccc1Cl | OC(c1ccccc1)c1ccccc1Cl | JGDRELLAZGINQM-UHFFFAOYSA-N | C13H11ClO | valid | valid | null | null |
00004e7261677d7f380d1558462a3c5520ec5cfde1d0141575d6d7c56cf4011b | Cc1ccc([C@@H](C)CCCC(C)C)cc1 | Cc1ccc(C(C)CCCC(C)C)cc1 | Cc1ccc(C(C)CCCC(C)C)cc1 | GVCHCLNHTASCCP-AWEZNQCLSA-N | C15H24 | valid | valid | null | null |
00004fa09d3715b86f77cda9455bc60e0d6c01fcc5d0c916207ab402e1bb4864 | CCOC(=O)N1CCc2nc(N3CCOCC3)cnc2C1 | CCOC(=O)N1CCc2nc(N3CCOCC3)cnc2C1 | CCOC(=O)N1CCc2nc(N3CCOCC3)cnc2C1 | HSDVOKREPBHTNY-UHFFFAOYSA-N | C14H20N4O3 | valid | valid | null | null |
00004fb1b12c70db5e6cde327a98a1943626b3c9b9c9e57b3395a126d50da790 | CCCC1=C(CCC)/C(=C/CCCCl)C1 | CCCC1=C(CCC)C(=CCCCCl)C1 | CCCC1=C(CCC)C(=CCCCCl)C1 | RGRWSBFUKMKDIU-UKTHLTGXSA-N | C14H23Cl | valid | valid | null | null |
00005070f505493375007a47c864660cc989fd4adf1eef0e891fa82d09ec919a | COC(=O)c1cc(I)c(O)c(I)c1 | COC(=O)c1cc(I)c(O)c(I)c1 | COC(=O)c1cc(I)c(O)c(I)c1 | MBNGCRHTBSWFLS-UHFFFAOYSA-N | C8H6I2O3 | valid | valid | null | null |
000050cc9b9c4ffb7f8e023d1d82aa4db9125e79cae6d68e794058d229042d16 | Cc1cccc2c(=O)c3c(NCCCCCCC(=O)Nc4ccccc4N)ccc([N+](=O)[O-])c3[nH]c12 | Cc1cccc2c(=O)c3c(NCCCCCCC(=O)Nc4ccccc4N)ccc([N+](=O)[O-])c3[nH]c12 | Cc1cccc2c(=O)c3c(NCCCCCCC(=O)Nc4ccccc4N)ccc([N+](=O)[O-])c3[nH]c12 | OCTURIQEZKXCJF-UHFFFAOYSA-N | C27H29N5O4 | valid | valid | null | null |
0000512e422668c7a660d9dbcc14c4362097e824f82478d909db798d641843ae | C=C/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1OC(C)(C)O[C@H](CC(=O)OC(C)(C)C)C1(C)C | C=CC=C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C1OC(C)(C)OC(CC(=O)OC(C)(C)C)C1(C)C | C=CC=C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C1OC(C)(C)OC(CC(=O)OC(C)(C)C)C1(C)C | OQKFAMIOVSWLLD-UKOCBYDTSA-N | C28H52O5Si | valid | valid | null | null |
000059eb29304ba5c306c8e7da482513c093a44369dcfc4bfa9841a19196f291 | COC(=O)/C(C#N)=C1\C(=O)N(C(=O)OC(C)(C)C)c2ccccc21 | COC(=O)C(C#N)=C1C(=O)N(C(=O)OC(C)(C)C)c2ccccc21 | COC(=O)C(C#N)=C1C(=O)N(C(=O)OC(C)(C)C)c2ccccc21 | QROCGKOVMRQNKB-QBFSEMIESA-N | C17H16N2O5 | valid | valid | null | null |
00005f3245a6dfc1aae8797fc7ce4659e3f8931be687e62eae57a836de6247c8 | Cc1ccc(S(=O)(=O)N(C#Cc2ccccc2)CCc2ccc3c(c2)OCO3)cc1 | Cc1ccc(S(=O)(=O)N(C#Cc2ccccc2)CCc2ccc3c(c2)OCO3)cc1 | Cc1ccc(S(=O)(=O)N(C#Cc2ccccc2)CCc2ccc3c(c2)OCO3)cc1 | SFCAVXQXIQFTKS-UHFFFAOYSA-N | C24H21NO4S | valid | valid | null | null |
0000670a1941f170cb72d3fffcf3f02520f49cd70c5f9301795b011d672d4c5e | Cc1nc(C)c(-c2ccc(OS(=O)(=O)C(F)(F)F)c(F)c2)nc1C(N)=O | Cc1nc(C)c(-c2ccc(OS(=O)(=O)C(F)(F)F)c(F)c2)nc1C(N)=O | Cc1nc(C)c(-c2ccc(OS(=O)(=O)C(F)(F)F)c(F)c2)nc1C(N)=O | GLSXDKHUCPMRSM-UHFFFAOYSA-N | C14H11F4N3O4S | valid | valid | null | null |
00006a20d8737c70dccb01c825976f292aeeabc3a8b4c069c60cfda4645d194d | [2H]C(=O)C(CC=C)(CC=C)c1ccccc1 | [2H]C(=O)C(CC=C)(CC=C)c1ccccc1 | [2H]C(=O)C(CC=C)(CC=C)c1ccccc1 | FLXDEOFFFQHSQC-UQBWLURTSA-N | C14H16O | valid | valid | null | null |
00006df3c25649e5f96709097200bc32442f75074f807b62026b4ea5e73baa1d | Brc1ccc2nc3nc4c5ccccc5c5ccccc5c4cc3cc2c1 | Brc1ccc2nc3nc4c5ccccc5c5ccccc5c4cc3cc2c1 | Brc1ccc2nc3nc4c5ccccc5c5ccccc5c4cc3cc2c1 | YWCBIHATLVJXCC-UHFFFAOYSA-N | C24H13BrN2 | valid | valid | null | null |
000076f61193f0c2d64093f77a5da3acb1f510c5679856817f093a9c22163116 | COc1ccc2nnc(C#N)c(O)c2n1 | COc1ccc2nnc(C#N)c(O)c2n1 | COc1ccc2nnc(C#N)c(O)c2n1 | VCAFCUFWCGEDEU-UHFFFAOYSA-N | C9H6N4O2 | valid | valid | null | null |
00007d77beffa733d0e08f33272385b3957eac1a860e984c8d131322a336af99 | C[Si](C)(C)c1cccnc1-c1cccs1 | C[Si](C)(C)c1cccnc1-c1cccs1 | C[Si](C)(C)c1cccnc1-c1cccs1 | LAODKRJNTGTNMY-UHFFFAOYSA-N | C12H15NSSi | valid | valid | null | null |
00007dedec3d9fc405c1d3f39189ace7e47c3ca97ca3d658e0cf45d838274e90 | Cc1ccc(S(=O)(=O)N2CC(C=O)=CC2CC(C)C)cc1 | Cc1ccc(S(=O)(=O)N2CC(C=O)=CC2CC(C)C)cc1 | Cc1ccc(S(=O)(=O)N2CC(C=O)=CC2CC(C)C)cc1 | GDJYJJLPRQOSFZ-UHFFFAOYSA-N | C16H21NO3S | valid | valid | null | null |
00008bdb8fe11076fc658ebe850e08c51480c2155521726978e30c5e7972276b | CC1=CCCc2nc(Nc3cc(N[C@@H]4CCCC[C@@H]4N)cnc3C#N)ccc21 | CC1=CCCc2nc(Nc3cc(NC4CCCCC4N)cnc3C#N)ccc21 | CC1=CCCc2nc(Nc3cc(NC4CCCCC4N)cnc3C#N)ccc21 | FMHCDCAYYXQZJH-PKOBYXMFSA-N | C22H26N6 | valid | valid | null | null |
00009301dd18878d0cf70a50ca2576a8c09593c332275179852fe608fe978f9b | CC(C)[C@H]1CC[C@@](C)(O)[C@]2(O)CC[C@@](C)(O)C[C@@H]12 | CC(C)C1CCC(C)(O)C2(O)CCC(C)(O)CC12 | CC(C)C1CCC(C)(O)C2(O)CCC(C)(O)CC12 | RJFZKASCQJPZRY-KHMAMNHCSA-N | C15H28O3 | valid | valid | null | null |
000093f3317c86ef6bae459999132d5bbecd71ae4a2ca44a0353950c04f6cb5d | CCOC(=O)C1CCCN(C(=O)C=Cc2ccccc2)C1 | CCOC(=O)C1CCCN(C(=O)C=Cc2ccccc2)C1 | CCOC(=O)C1CCCN(C(=O)C=Cc2ccccc2)C1 | CZDDJLXEXCQGLE-UHFFFAOYSA-N | C17H21NO3 | valid | valid | null | null |
0000a0eb8ccbe955e1c662c293e0c0f314ca99b1bc4b64e400d7467fa6eda04a | CC(C)(C)OC(=O)C1(Cc2ccccc2)CC2(CCC=CC2=O)N=N1 | CC(C)(C)OC(=O)C1(Cc2ccccc2)CC2(CCC=CC2=O)N=N1 | CC(C)(C)OC(=O)C1(Cc2ccccc2)CC2(CCC=CC2=O)N=N1 | JSUDECIVQWGGKM-UHFFFAOYSA-N | C20H24N2O3 | valid | valid | null | null |
0000a0f7d427dc2e23e26bdfdec8b02ce028869ff5a7b3a99d72b9a7369d3b84 | COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc32)cc1O | COc1ccc(CC2NCCc3cc(OC)c(O)cc32)cc1O | COc1ccc(CC2NCCc3cc(OC)c(O)cc32)cc1O | FVEMXQCEJGGXJB-AWEZNQCLSA-N | C18H21NO4 | valid | valid | null | null |
0000a6a4a51dcf6550b9be65e7d7a1fc63eb2e470adcf5f84bd952bc475bbdbf | COC(=O)c1cc(-c2ccc(OC)cc2)nc(-c2ccc(OC)cc2)c1N=[N+]=[N-] | COC(=O)c1cc(-c2ccc(OC)cc2)nc(-c2ccc(OC)cc2)c1N=[N+]=[N-] | COC(=O)c1cc(-c2ccc(OC)cc2)nc(-c2ccc(OC)cc2)c1N=[N+]=[N-] | VBXYGCWBUKTMOX-UHFFFAOYSA-N | C21H18N4O4 | valid | valid | null | null |
0000b821ed5613ff506530c1fffddcf17061ae8cbe17b3b7d6b3d562f176d41f | CC(C)[Si](O)(Cc1ccccc1/C=C/S(C)(=O)=O)C(C)C | CC(C)[Si](O)(Cc1ccccc1C=CS(C)(=O)=O)C(C)C | CC(C)[Si](O)(Cc1ccccc1C=CS(C)(=O)=O)C(C)C | FUBSDMLRSAFNSK-ZHACJKMWSA-N | C16H26O3SSi | valid | valid | null | null |
0000bcaee5bbcd7f90c75547882b889ffba0e24027a99cf7dc934186aff66ade | CCCCCCCC(C#Cc1ccccn1)OC(=O)OC | CCCCCCCC(C#Cc1ccccn1)OC(=O)OC | CCCCCCCC(C#Cc1ccccn1)OC(=O)OC | AVBKXYZJPZQCQM-UHFFFAOYSA-N | C17H23NO3 | valid | valid | null | null |
0000bf20b8a9d33e8e258b744cb0335ce2d1dc96ba4eb11d06d51d669a4abe20 | COc1cccc(C2(c3cccc(OC)c3)CC2(C)C=O)c1 | COc1cccc(C2(c3cccc(OC)c3)CC2(C)C=O)c1 | COc1cccc(C2(c3cccc(OC)c3)CC2(C)C=O)c1 | KVYMIHBWQYPOLD-UHFFFAOYSA-N | C19H20O3 | valid | valid | null | null |
0000ce16ce13ec7f3cc721d4db3288bbaed89fa71f1b98c56447a37390aed789 | C#CCOC[C@@H]1C[C@H]1C(=C)c1cccs1 | C#CCOCC1CC1C(=C)c1cccs1 | C#CCOCC1CC1C(=C)c1cccs1 | QZXNFRYPGAVHKU-RYUDHWBXSA-N | C13H14OS | valid | valid | null | null |
0000d0b9d3f73f3287d4aa0aeb5b0c5d77061234bd57ebb9d91747b044b62adb | CC(C)C[C@H](C)Cc1nc2ccccc2s1 | CC(C)CC(C)Cc1nc2ccccc2s1 | CC(C)CC(C)Cc1nc2ccccc2s1 | VUDSVEZXWBBPFD-NSHDSACASA-N | C14H19NS | valid | valid | null | null |
0000d3216bf075feceda2f2ec68ab4fd5045804f0d294010ff2df5f152f488da | COC[C@@H](C)n1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)c(Br)c1C | COCC(C)n1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)c(Br)c1C | COCC(C)n1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)c(Br)c1C | OMCVILYKRIWHJL-GFCCVEGCSA-N | C19H23BrN2O5S | valid | valid | null | null |
0000d79a78c490c2135f3fb4489ca04e384a564e29807a17a830710fded4e89a | CC(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@]3(C)C[C@](O)(c4ccoc4)O[C@]13CCC(=O)[C@]21CO1 | CC(=O)OCC12C(O)CC(C)C3(C)CC(O)(c4ccoc4)OC31CCC(=O)C21CO1 | CC(=O)OCC12C(O)CC(C)C3(C)CC(O)(c4ccoc4)OC31CCC(=O)C21CO1 | XCJRUBKUKRCPBT-FINMLKEYSA-N | C22H28O8 | valid | valid | null | null |
0000e027e465d8c4aa4b3d289aacb3eabb230423cbb99dfb7d4644ba4b79f0e4 | CN1C(=O)CC[C@@H]1C1CCCCC1 | CN1C(=O)CCC1C1CCCCC1 | CN1C(=O)CCC1C1CCCCC1 | UETVYFSMGGQOPO-SNVBAGLBSA-N | C11H19NO | valid | valid | null | null |
0000edc657ebb4fc71134a6c19fc0bf748216c5acecd675885a624323ca28b71 | O=Cc1cnccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 | O=Cc1cnccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 | O=Cc1cnccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 | YDKYZBVJERIIRO-UHFFFAOYSA-N | C28H21N3O | valid | valid | null | null |
0000ffc1661e00d4c8fe649866402725d59a2be970033f46a6d5fd87e025c6b8 | Cc1cccc(CCCN2CCNCC2)c1 | Cc1cccc(CCCN2CCNCC2)c1 | Cc1cccc(CCCN2CCNCC2)c1 | WHMWQXBBXOTITF-UHFFFAOYSA-N | C14H22N2 | valid | valid | null | null |
000101c78288f5feaf7224df6f481d4a1e446a53fa8bfd545d3c4b5be9fecb89 | C=CCCCc1cccc(C)c1C(=O)Nc1cccc2cccnc12 | C=CCCCc1cccc(C)c1C(=O)Nc1cccc2cccnc12 | C=CCCCc1cccc(C)c1C(=O)Nc1cccc2cccnc12 | WGDHFDRFUAWPEQ-UHFFFAOYSA-N | C22H22N2O | valid | valid | null | null |
000102c8f0920cc4c289d27ca89fb56fea428cacfadac36dad500275d5a3925a | COC(=O)c1ccc([Si](C)(C2=CCCCC2)c2ccccc2)cc1 | COC(=O)c1ccc([Si](C)(C2=CCCCC2)c2ccccc2)cc1 | COC(=O)c1ccc([Si](C)(C2=CCCCC2)c2ccccc2)cc1 | YSNJBYPURSKJPP-UHFFFAOYSA-N | C21H24O2Si | valid | valid | null | null |
0001030465094c5d4ba808b7ce6d6800a37d767269a14f14487e6b568325d6da | O=C1C(Sc2nc[nH]n2)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 | O=C1C(Sc2nc[nH]n2)=CC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 | O=C1C(Sc2nc[nH]n2)=CC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 | WGWYBMRNSNBHIT-HZHRSRAPSA-N | C18H11ClN4O3S2 | valid | valid | null | null |
00010527c039d85af8116b6e20a32f4ab7d731d8a8b25f1de49b5a794ba1c435 | COCOCC1=C(C(=O)OCC(Cl)(Cl)Cl)N=CSC1 | COCOCC1=C(C(=O)OCC(Cl)(Cl)Cl)N=CSC1 | COCOCC1=C(C(=O)OCC(Cl)(Cl)Cl)N=CSC1 | GASZHDCIYMUIJF-UHFFFAOYSA-N | C10H12Cl3NO4S | valid | valid | null | null |
0001059d967579bfd3a9aa56cae69944915073362b40ea9fea99727fcb17345c | CN(C)C1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](CC(F)F)O[C@@H]2S1 | CN(C)C1=NC2C(OC(CC(F)F)C(OCc3ccccc3)C2OCc2ccccc2)S1 | CN(C)C1=NC2C(OC(CC(F)F)C(OCc3ccccc3)C2OCc2ccccc2)S1 | VJAXGUYAVNKAIY-OKKOYFSCSA-N | C24H28F2N2O3S | valid | valid | null | null |
00010d20f0c3e5d1aee578a70a3c7b67e9e90314dbe94cf23da4e4b29d97055d | C=C1Oc2c(c(=O)oc3ccc(Br)cc23)[C@@]1(CO)c1ccccc1 | C=C1Oc2c(c(=O)oc3ccc(Br)cc23)C1(CO)c1ccccc1 | C=C1Oc2c(c(=O)oc3ccc(Br)cc23)C1(CO)c1ccccc1 | WDFODNGXKDPZMZ-LJQANCHMSA-N | C19H13BrO4 | valid | valid | null | null |
00010e0da8366fe71301bf794449b511e681c8ef8a548d0dfe25ce231c2524a4 | CC(C)NC/C=C/c1ccc(N(C)C)cc1 | CC(C)NCC=Cc1ccc(N(C)C)cc1 | CC(C)NCC=Cc1ccc(N(C)C)cc1 | COONGPFLPFGZOM-AATRIKPKSA-N | C14H22N2 | valid | valid | null | null |
0001131bac97c2235af13141c1b20778bfb1eebd8acbfa70305414a3d9f6ec4b | FC1(F)CNCCC1c1ccc(OCc2ccccc2)cc1 | FC1(F)CNCCC1c1ccc(OCc2ccccc2)cc1 | FC1(F)CNCCC1c1ccc(OCc2ccccc2)cc1 | OURREPNUOUKLLI-UHFFFAOYSA-N | C18H19F2NO | valid | valid | null | null |
000114f4002bdf9a062fa41dbf6c4c18699edc901e34bef1a28e7370466d41bd | CN(C)C(=O)c1cccc(-c2ccc(C3(c4nnc5n4CCSC(C)(CO)C5)CC3)cc2)c1 | CN(C)C(=O)c1cccc(-c2ccc(C3(c4nnc5n4CCSC(C)(CO)C5)CC3)cc2)c1 | CN(C)C(=O)c1cccc(-c2ccc(C3(c4nnc5n4CCSC(C)(CO)C5)CC3)cc2)c1 | OXUVTRYNINSHMU-UHFFFAOYSA-N | C26H30N4O2S | valid | valid | null | null |
0001164e8bfc579e80aa7eb8562d95be62614b8c5995cd5d7b09745c4c3e0a07 | CCOC(=O)C1=C[C@H](CC(=O)N(C)OC)CC1 | CCOC(=O)C1=CC(CC(=O)N(C)OC)CC1 | CCOC(=O)C1=CC(CC(=O)N(C)OC)CC1 | CQNUVHQFWRQADQ-SECBINFHSA-N | C12H19NO4 | valid | valid | null | null |
000119b990dae9d5e1ab2a18950ccddcbdf5bcd707e46db5e027da0e14ba532c | C#CN(c1ccccc1C1=CCCCCC1)S(=O)(=O)c1ccc(C)cc1 | C#CN(c1ccccc1C1=CCCCCC1)S(=O)(=O)c1ccc(C)cc1 | C#CN(c1ccccc1C1=CCCCCC1)S(=O)(=O)c1ccc(C)cc1 | BDWLBBMJGIWFLI-UHFFFAOYSA-N | C22H23NO2S | valid | valid | null | null |
00011c244ca7ca049935ba1086e55282a12d96bce453bd7da21632fe29227d06 | CC(C)(C)OO[C@]1(NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2cc(Cl)ccc21 | CC(C)(C)OOC1(NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2cc(Cl)ccc21 | CC(C)(C)OOC1(NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2cc(Cl)ccc21 | DXQDRUIRDQDEJO-DEOSSOPVSA-N | C24H29ClN2O5 | valid | valid | null | null |
00011ccc111b655491f77d3a2a0f0a348bb2d7fe3afd14c98a368530b30071b3 | [C-]#[N+]c1cccc(-c2cccc(NC(=O)c3cccc(C(=O)Nc4cccc(-c5cccc([N+]#[C-])c5)c4)n3)c2)c1 | [C-]#[N+]c1cccc(-c2cccc(NC(=O)c3cccc(C(=O)Nc4cccc(-c5cccc([N+]#[C-])c5)c4)n3)c2)c1 | [C-]#[N+]c1cccc(-c2cccc(NC(=O)c3cccc(C(=O)Nc4cccc(-c5cccc([N+]#[C-])c5)c4)n3)c2)c1 | BCEVVYVWJSRKCV-UHFFFAOYSA-N | C33H21N5O2 | valid | valid | null | null |
000131bc6c66e1c442e4be9a52e2f353014f83ab5882ca23a8d0342fa7870001 | COc1cc(Cl)cc(CS(N)(=O)=O)c1 | COc1cc(Cl)cc(CS(N)(=O)=O)c1 | COc1cc(Cl)cc(CS(N)(=O)=O)c1 | BCCFEJBUYQNRNF-UHFFFAOYSA-N | C8H10ClNO3S | valid | valid | null | null |
000133bb716af32d0556d2eaaf47319cb97216035811d06d32e0dede435f0c8c | CCCCSc1c(Cl)sc2cc(Cl)sc12 | CCCCSc1c(Cl)sc2cc(Cl)sc12 | CCCCSc1c(Cl)sc2cc(Cl)sc12 | PVEHYEYMQYXHFP-UHFFFAOYSA-N | C10H10Cl2S3 | valid | valid | null | null |
0001366ff17bd531393492f2e60a946c93523c4310d1882ceaec1d2ade938839 | CC1(C)C=Cc2c(c3ccccc3[nH]c2=O)O1 | CC1(C)C=Cc2c(c3ccccc3[nH]c2=O)O1 | CC1(C)C=Cc2c(c3ccccc3[nH]c2=O)O1 | PXNMNABLQWUMCX-UHFFFAOYSA-N | C14H13NO2 | valid | valid | null | null |
00014db576018139fd9a321961923b756be17746816b097e36c971d2a216762d | O=C1C=Cc2ccccc2[C@@]12c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc12 | O=C1C=Cc2ccccc2C12c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc12 | O=C1C=Cc2ccccc2C12c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc12 | WWKFJFYBCFWOHT-UMSFTDKQSA-N | C34H21NO | valid | valid | null | null |
0001537b2d35a686a135c8b497a4addd79c7a65e2b41f087aa46d4cc42e303db | CC(C)(C)OC(=O)n1cc([C@@H](/C=C/c2cccc(Cl)c2)c2cccc(Cl)c2)c2ccccc21 | CC(C)(C)OC(=O)n1cc(C(C=Cc2cccc(Cl)c2)c2cccc(Cl)c2)c2ccccc21 | CC(C)(C)OC(=O)n1cc(C(C=Cc2cccc(Cl)c2)c2cccc(Cl)c2)c2ccccc21 | IVZORHIZPMWSEW-NSFRLNINSA-N | C28H25Cl2NO2 | valid | valid | null | null |
0001591c570be520a2e11c111fb836d4ff3b7068df1f999df1e5e5cf4ea1e74b | C=C=C(CCC=O)C[Si](C)(C)C | C=C=C(CCC=O)C[Si](C)(C)C | C=C=C(CCC=O)C[Si](C)(C)C | IUSXUIDCYTVUNS-UHFFFAOYSA-N | C10H18OSi | valid | valid | null | null |
00016e26d237dc028a924248dab4767da6adee69854c808f89f7961788313641 | CCCCOC(=O)CCc1c(C(=O)N(C)C)c2ccccc2n1-n1cccc1C | CCCCOC(=O)CCc1c(C(=O)N(C)C)c2ccccc2n1-n1cccc1C | CCCCOC(=O)CCc1c(C(=O)N(C)C)c2ccccc2n1-n1cccc1C | CKLNYWCURGMGOU-UHFFFAOYSA-N | C23H29N3O3 | valid | valid | null | null |
000174ba5004257e1e3c388ebca3a36b5f2e49fff49e5574a6230dde68453e66 | CCCOc1ccc(-c2ncc(C#N)cn2)cc1 | CCCOc1ccc(-c2ncc(C#N)cn2)cc1 | CCCOc1ccc(-c2ncc(C#N)cn2)cc1 | VLWDPGULDDHWMP-UHFFFAOYSA-N | C14H13N3O | valid | valid | null | null |
0001859ffc75fdff4fe0a0bcf02cdd909c14a08124b63775f668f75f545632ab | FC(F)(F)C1N=C1c1ccc(Br)cc1 | FC(F)(F)C1N=C1c1ccc(Br)cc1 | FC(F)(F)C1N=C1c1ccc(Br)cc1 | FMJXHFYFPIUHFD-UHFFFAOYSA-N | C9H5BrF3N | valid | valid | null | null |
00018849844ed8090b13439c12e46d2968b75873bb2c305a4596613f7a308338 | O=C(OCCCC(Br)C(F)(F)F)c1ccccc1 | O=C(OCCCC(Br)C(F)(F)F)c1ccccc1 | O=C(OCCCC(Br)C(F)(F)F)c1ccccc1 | OPTFZGDILJKJFW-UHFFFAOYSA-N | C12H12BrF3O2 | valid | valid | null | null |
00018859123cadd1f2879af07f30f0f70c4f40f08e27e76f32931dc87276fb7f | Cc1ccc([C@@H](C)C(=O)Oc2ccccc2)cc1C | Cc1ccc(C(C)C(=O)Oc2ccccc2)cc1C | Cc1ccc(C(C)C(=O)Oc2ccccc2)cc1C | YMUVLTKSAHUODJ-CQSZACIVSA-N | C17H18O2 | valid | valid | null | null |
00019054f5bbc3448dee211959002782c6b0aac0a4d909a29bb19c03321ef039 | C[C@@H]1CN(C(=O)O)C[C@H](C)N1Cc1ccccn1 | CC1CN(C(=O)O)CC(C)N1Cc1ccccn1 | CC1CN(C(=O)O)CC(C)N1Cc1ccccn1 | HHLYESMFQAXVFK-PHIMTYICSA-N | C13H19N3O2 | valid | valid | null | null |
000199b328ea4e488273484948ea1b58a771dc7f73082981050c076fe4f3c3b7 | CC(C)C(=O)CC(C)(C)C=O | CC(C)C(=O)CC(C)(C)C=O | CC(C)C(=O)CC(C)(C)C=O | PYYSIONIBXMJFF-UHFFFAOYSA-N | C9H16O2 | valid | valid | null | null |
00019a7572f2ec9472e64cb09910b211c90e7c8e06c49a80cec40cd21f9b9509 | O=C1CSc2ccc(CO)cc2N1 | O=C1CSc2ccc(CO)cc2N1 | O=C1CSc2ccc(CO)cc2N1 | FDHINJNZZCOWOA-UHFFFAOYSA-N | C9H9NO2S | valid | valid | null | null |
00019aabcbff2ff033e92d92e7e1eb1f5d06105d1a08709fbcbe3f34229cd73d | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(C1=NCCO1)c1ccccc1 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(C1=NCCO1)c1ccccc1 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(C1=NCCO1)c1ccccc1 | SCQKOJFXMAQFKK-UHFFFAOYSA-N | C15H12F9NO | valid | valid | null | null |
0001a0fe63471d1db9e8772c18741caa9bb891b1f74370b522a5697eea177a3b | COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(OC(C)=O)C2OC(C)=O)cc1 | COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(OC(C)=O)C2OC(C)=O)cc1 | COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(OC(C)=O)C2OC(C)=O)cc1 | GCJURISMAQUIIN-UHFFFAOYSA-N | C26H26O13 | valid | valid | null | null |
0001a2dcca5fc840dda1255ca583c6de38721361bbfd2546f93b6943136d5dcf | [C-]#[N+]c1ccc(C#CC(=C)CCCC(=O)OC)cc1 | [C-]#[N+]c1ccc(C#CC(=C)CCCC(=O)OC)cc1 | [C-]#[N+]c1ccc(C#CC(=C)CCCC(=O)OC)cc1 | DRTUVTOBECCGNS-UHFFFAOYSA-N | C16H15NO2 | valid | valid | null | null |
0001a358d6839a9fd90308da167d9efc0dac5a9326fb1cbe42274cb981eee417 | Cc1nccn2c(Br)ccc12 | Cc1nccn2c(Br)ccc12 | Cc1nccn2c(Br)ccc12 | YPJPSIFNMGTLHR-UHFFFAOYSA-N | C8H7BrN2 | valid | valid | null | null |
0001ab0e60b37e3311d79be4f3bdbec2578586b4f384f31ca13920dda8cc0f3e | Cc1ccc(S(=O)(=O)c2c(-c3ccccc3)nc3c4ccccc4ccn23)cc1 | Cc1ccc(S(=O)(=O)c2c(-c3ccccc3)nc3c4ccccc4ccn23)cc1 | Cc1ccc(S(=O)(=O)c2c(-c3ccccc3)nc3c4ccccc4ccn23)cc1 | OZDMISSQSYRLJE-UHFFFAOYSA-N | C24H18N2O2S | valid | valid | null | null |
0001b125ce8a352552905147fe4fdad05704aa13d1d4d69e33511cd2eb572293 | C=C(CS(=O)(=O)C1CCCC1)C(=O)OCC | C=C(CS(=O)(=O)C1CCCC1)C(=O)OCC | C=C(CS(=O)(=O)C1CCCC1)C(=O)OCC | OQINZQRVFWBMCD-UHFFFAOYSA-N | C11H18O4S | valid | valid | null | null |
0001b94dbd93a042055e70ed52e5c6861603928d3f0e068d7710b56aa8969706 | CC1(C)CC(=O)C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)O1 | CC1(C)CC(=O)C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)O1 | CC1(C)CC(=O)C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)O1 | KFKZJUGLWVGZDD-UHFFFAOYSA-N | C15H14F3NO4 | valid | valid | null | null |
0001ba40b2af447499ac2c0029932b5d45ac32b2b73f961d911d11d52f3bb846 | CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1 | CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1 | CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1 | GJLCGMOATCIXBW-UHFFFAOYSA-N | C42H68O15 | valid | valid | null | null |
0001bae7f3ff4ac35abcf35faf0b5b2e19db4256b185fc0f8d8f0a69a21a95d8 | CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3OCCC4)c2)C1=O | CN1CCC(O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3OCCC4)c2)C1=O | CN1CCC(O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3OCCC4)c2)C1=O | KJELOQPLILWNIX-FQEVSTJZSA-N | C20H20N4O4 | valid | valid | null | null |
0001cdc4abf68ee7bf6daa2b35e4cec68d509abce1c7b6b260c099d841ae7cf7 | CC(C)(C)OC(=O)[C@@H]1C[C@]1(C(=O)OC(C)(C)C)n1cnc2c(Cl)ncnc21 | CC(C)(C)OC(=O)C1CC1(C(=O)OC(C)(C)C)n1cnc2c(Cl)ncnc21 | CC(C)(C)OC(=O)C1CC1(C(=O)OC(C)(C)C)n1cnc2c(Cl)ncnc21 | QDTRTLINZPSNNX-YPMLDQLKSA-N | C18H23ClN4O4 | valid | valid | null | null |
0001d90e8c8db991857cd6ec9fbd307a27411d9046ad540af14314e47adf3dce | CC[C@H]1C[C@H]2/C=C\C=C/C=CC(O)=NCCC[C@@H]3N=C(O)C(=C(O)\C=C/C=C\C=C/[C@H]2[C@@H]1C)C3=O | CCC1CC2C=CC=CC=CC(O)=NCCCC3N=C(O)C(=C(O)C=CC=CC=CC2C1C)C3=O | CCC1CC2C=CC=CC=CC(O)=NCCCC3N=C(O)C(=C(O)C=CC=CC=CC2C1C)C3=O | NOJRAQWMMMFKJA-FYPGOOGJSA-N | C29H36N2O4 | valid | valid | null | null |
0001dbcf465f37c4b33effca61311202cd18ff21dd77a623cfc5f6521c0cfdc2 | COC(=O)c1nc(N(C)S(=O)(=O)CCCCN)c2cccnc2c1OS(=O)(=O)c1ccc(C)cc1 | COC(=O)c1nc(N(C)S(=O)(=O)CCCCN)c2cccnc2c1OS(=O)(=O)c1ccc(C)cc1 | COC(=O)c1nc(N(C)S(=O)(=O)CCCCN)c2cccnc2c1OS(=O)(=O)c1ccc(C)cc1 | MQNLOUFFDHBKAJ-UHFFFAOYSA-N | C22H26N4O7S2 | valid | valid | null | null |
0001e9c7c615794e63a86b572f0a41420dfb2989f1315d29c48fd2d9c5add09c | Fc1ccc(SC/C=C/c2cc(Br)cc(Br)c2)cc1 | Fc1ccc(SCC=Cc2cc(Br)cc(Br)c2)cc1 | Fc1ccc(SCC=Cc2cc(Br)cc(Br)c2)cc1 | KFLQBFHVURMLBE-OWOJBTEDSA-N | C15H11Br2FS | valid | valid | null | null |
0001ed5dbdadc2513827ad3ca8d17d6e5a810687d00a5d5d8480a4f4d30719d4 | CC(C)(C)OC(=O)N1c2ccccc2[C@@]2(C(=O)c3ccccc3)[C@H](c3ccccn3)C[C@@]12C | CC(C)(C)OC(=O)N1c2ccccc2C2(C(=O)c3ccccc3)C(c3ccccn3)CC12C | CC(C)(C)OC(=O)N1c2ccccc2C2(C(=O)c3ccccc3)C(c3ccccn3)CC12C | FFOLULCUHJFRHH-TXQOIQMMSA-N | C28H28N2O3 | valid | valid | null | null |
0001f8087dc165ac049292c2fa518afe0f6c0998af3a0ecaf0705bab39ef539a | C[C@@H]1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)[C@@H]1CN | CC1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)C1CN | CC1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)C1CN | IMNUMPJKZKFPBI-IUODEOHRSA-N | C18H21FN4O | valid | valid | null | null |
0001ffe7b28b0612720dc9648c6edc54a505143d2add0bda2ac7189df91aa554 | CCCCCCOC(=O)c1nc(CO)nc(OCCCCCC)c1C | CCCCCCOC(=O)c1nc(CO)nc(OCCCCCC)c1C | CCCCCCOC(=O)c1nc(CO)nc(OCCCCCC)c1C | ZCMHXOZVOGFKIK-UHFFFAOYSA-N | C19H32N2O4 | valid | valid | null | null |
000204d65e90894c584be86b326df65ccf6b014f688553ab0ed52ae81c768ac0 | COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)OC)Nc1ccccc1-3 | COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)OC)Nc1ccccc1-3 | COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)OC)Nc1ccccc1-3 | PGFHFDOFHDXXAW-UHFFFAOYSA-N | C26H28N2O4 | valid | valid | null | null |
00020a146a7df3feaaddaa1b89d8cdec0c5510e2414ae9c0a29e44a5c7481129 | COC(=S)NCc1cn(-c2ccc(-n3cccn3)c(F)c2)nn1 | COC(=S)NCc1cn(-c2ccc(-n3cccn3)c(F)c2)nn1 | COC(=S)NCc1cn(-c2ccc(-n3cccn3)c(F)c2)nn1 | AQHNLYAAIGXXOF-UHFFFAOYSA-N | C14H13FN6OS | valid | valid | null | null |
00020fc17e366a14ace6fd8fe2f526a99c16892cde4cde94f621bdcf9c9f4dad | O=C(O)c1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)c([N+](=O)[O-])c1 | O=C(O)c1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)c([N+](=O)[O-])c1 | O=C(O)c1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)c([N+](=O)[O-])c1 | UNCMKKJEDVNXAD-UHFFFAOYSA-N | C24H16ClN7O5 | valid | valid | null | null |
00021b8e01c06197eaa0bb45ed6a31a728cdccd2ce22c1d3715738fd3c86b1b9 | CC[Si](CC)(CC)OC[C@H](C)[C@H](CCCC#CC(=O)[C@@H](C)[C@H](CCOCc1ccccc1)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC | CC[Si](CC)(CC)OCC(C)C(CCCC#CC(=O)C(C)C(CCOCc1ccccc1)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC | CC[Si](CC)(CC)OCC(C)C(CCCC#CC(=O)C(C)C(CCOCc1ccccc1)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC | BDYWSBPOXYRIAW-DEQCHUKUSA-N | C40H74O5Si3 | valid | valid | null | null |
00021b993e3f54b58303bbfd93223c268189ee44db8ad79be8d45a53415d5442 | O=C(CO)CCCCCCC1=CCCC12OCCO2 | O=C(CO)CCCCCCC1=CCCC12OCCO2 | O=C(CO)CCCCCCC1=CCCC12OCCO2 | STRDSUKBOWXMSY-UHFFFAOYSA-N | C15H24O4 | valid | valid | null | null |
00021e4f219858e7302266f2a1ef936a5ba4f79ab2e3149740e7a7803c2a8955 | N#CCCC=NNc1ccc(C[C@H]2COC(=O)N2)cc1 | N#CCCC=NNc1ccc(CC2COC(=O)N2)cc1 | N#CCCC=NNc1ccc(CC2COC(=O)N2)cc1 | QSIGSELZOZYXSM-ZDUSSCGKSA-N | C14H16N4O2 | valid | valid | null | null |
0002249647200e0f299e0fc313df256677ef28473889326c83ab48e122c884e2 | CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c1n2-c1cc2c3c(c1)Oc1ccccc1N3c1ccccc1O2 | CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c1n2-c1cc2c3c(c1)Oc1ccccc1N3c1ccccc1O2 | CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c1n2-c1cc2c3c(c1)Oc1ccccc1N3c1ccccc1O2 | PEFDCPANZZDXBI-UHFFFAOYSA-N | C59H47N5O2 | valid | valid | null | null |
00022eefd26190ec179bddb920edaf90dbb7e742ebf524a6fec24f9c8b0a672c | C/C(=C\C(C)C(=O)c1ccc(N(C)C)cc1)CO[Si](C(C)C)(C(C)C)C(C)C | CC(=CC(C)C(=O)c1ccc(N(C)C)cc1)CO[Si](C(C)C)(C(C)C)C(C)C | CC(=CC(C)C(=O)c1ccc(N(C)C)cc1)CO[Si](C(C)C)(C(C)C)C(C)C | VTQOHIYJCSIUBH-HMMYKYKNSA-N | C24H41NO2Si | valid | valid | null | null |
00023033dcceb36ace5444d4c8fe4483b1aeaaa587c49849630323efa53c0cd4 | Cc1ccc(C(O)/C=C/c2ccccc2)cc1 | Cc1ccc(C(O)C=Cc2ccccc2)cc1 | Cc1ccc(C(O)C=Cc2ccccc2)cc1 | NOYHYERPVOPITN-FMIVXFBMSA-N | C16H16O | valid | valid | null | null |
00023c4d8b1a5b63dfc246dbe0c2ce0bd0cc79a7880070630115164a744d2173 | CSc1ccc(C(=O)NN(C)c2ccccn2)cc1 | CSc1ccc(C(=O)NN(C)c2ccccn2)cc1 | CSc1ccc(C(=O)NN(C)c2ccccn2)cc1 | GOXGUNRHNWTSJI-UHFFFAOYSA-N | C14H15N3OS | valid | valid | null | null |
00023ec9e12681646d67d1f98ee49f19d3a49e67b2a8de84add2605e11734570 | CCOC(=O)c1c(C)oc(=O)c2ccc(OC)cc12 | CCOC(=O)c1c(C)oc(=O)c2ccc(OC)cc12 | CCOC(=O)c1c(C)oc(=O)c2ccc(OC)cc12 | XCCLPIPBSVDLKJ-UHFFFAOYSA-N | C14H14O5 | valid | valid | null | null |
000245b2d206e406791b622aa5e80cc8e499b84a420ef55807c047981f425379 | Nc1cc(OCCCl)ccc1F | Nc1cc(OCCCl)ccc1F | Nc1cc(OCCCl)ccc1F | BRQAUVRVICINDF-UHFFFAOYSA-N | C8H9ClFNO | valid | valid | null | null |
000246d0e049e1357d18a88ddc50b54a70bb0d48d8ea399fc61aa635e9b6cb7c | CC(=O)c1c(-c2ccc(Br)cc2)nn(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1C | CC(=O)c1c(-c2ccc(Br)cc2)nn(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1C | CC(=O)c1c(-c2ccc(Br)cc2)nn(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1C | JSSUMNHBONESKV-UHFFFAOYSA-N | C19H14BrF3N2O4S | valid | valid | null | null |
End of preview. Expand in Data Studio
Spectroscopy molecule registry
- Purpose: reproduce molecular overlaps across spectroscopy datasets and available pretraining source inventories.
molecules(default): 2,719,794 normalized downstream molecular identities, with SMILES, InChIKeys and formulas.memberships: 4,127,762 source/split memberships across 12 dataset views. Join tomoleculesonmolecule_id.novomolgen_pool: 1,485,280,171 source rows, all 1,212 shards of the released NovoMolGen training pool; about 172 GB compressed. Separate from the default view; stream when needed.simnmr_pool: 105,764,875 source-provided rows. Normalization differs frommolecules; a failed raw-SMILES match does not establish absence.- Other views:
project_assignments,project_assignments_v1_historical,evaluation_protocols,sources,coverage,checkpoint_evidence,invalid_structures.
from datasets import load_dataset
repo = "structure-epflai/spectra-molecule-registry"
molecules = load_dataset(repo, "molecules", split="data")
memberships = load_dataset(repo, "memberships", split="data")
pool = load_dataset(repo, "novomolgen_pool", split="train", streaming=True)
- Identity: exact matches retain stereochemistry, isotopes, charge and fragments. Use
no_stereo_smilesfor a separate stereo-free comparison. InChIKey matches use a different identity rule. Duplicate pool rows are retained. - Splits: upstream folds remain in
source_split. HF storage splitdatadoes not mean training membership. Project assignments cover the 11,807 paired candidates; the v1 view is historical. - Exposure: source membership does not prove exact checkpoint exposure. DreaMS structure exposure is unknown; labelled GeMS/MoNA covers an auxiliary subset.
- Details: guide, overlap example, source pins and file hashes in the manifests. Pin a release revision for experiments.
- Terms: source-specific licenses apply; ZINC redistribution permission remains undocumented. See sources and attribution.
- Spectra: available in the companion experimental NMR + MS/MS resource.
- Downloads last month
- 725