AID int64 587 594 | CID int64 199 136M | SMILES large_stringlengths 10 273 | InChI large_stringlengths 40 468 | InChIKey large_stringlengths 27 27 | SMILES_sanitized large_stringlengths 8 226 |
|---|---|---|---|---|---|
594 | 2,906,351 | CN1C(=O)C(C(=O)N(C1=O)C)CC2=CNC3=CC=CC=C32 | InChI=1S/C15H15N3O3/c1-17-13(19)11(14(20)18(2)15(17)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,16H,7H2,1-2H3 | AXYLTNPCAFBKLI-UHFFFAOYSA-N | CN1C(=O)C(Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O |
594 | 2,999,671 | CCN1C2=C(C=C(C=C2)C(=O)O)N=C1CSC3=NC=CN3C | InChI=1S/C15H16N4O2S/c1-3-19-12-5-4-10(14(20)21)8-11(12)17-13(19)9-22-15-16-6-7-18(15)2/h4-8H,3,9H2,1-2H3,(H,20,21) | VMIMHZMKOSBELS-UHFFFAOYSA-N | CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21 |
594 | 3,098,234 | CCN1/C(=C\2/C(=O)N(C(=S)O2)CC)/C=CC3=CC=CC=C31 | InChI=1S/C16H16N2O2S/c1-3-17-12-8-6-5-7-11(12)9-10-13(17)14-15(19)18(4-2)16(21)20-14/h5-10H,3-4H2,1-2H3/b14-13- | FYHWWYUCIGKACZ-YPKPFQOOSA-N | CCN1C(=O)/C(=C2\C=Cc3ccccc3N2CC)OC1=S |
594 | 5,309,506 | CC1=CC2=C(C=C1)N(C(=C2C)C)CC(CN3CCOCC3)O.Cl | InChI=1S/C18H26N2O2.ClH/c1-13-4-5-18-17(10-13)14(2)15(3)20(18)12-16(21)11-19-6-8-22-9-7-19;/h4-5,10,16,21H,6-9,11-12H2,1-3H3;1H | LMZRBKOHMGYJIU-UHFFFAOYSA-N | Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCOCC1 |
594 | 6,419,892 | C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)[O-])[Hg])Br)C(=O)[O-].O.O.O.O.[Na+].[Na+] | InChI=1S/C20H9Br2O5.Hg.2Na.4H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;;;;/h1-7,24H,(H,25,26);;;;4*1H2/q;;2*+1;;;;/p-2 | FBIOKVUHDNAAPP-UHFFFAOYSA-L | O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2[c]([Hg])c([O-])c(Br)cc12 |
594 | 6,602,956 | CCN1C2=C(C=C(C=C2)C(=O)O)N=C1CSC3=NN=C(N3C4=CC=CC=C4C)C5=CN=CC=C5.Cl | InChI=1S/C25H22N6O2S.ClH/c1-3-30-21-11-10-17(24(32)33)13-19(21)27-22(30)15-34-25-29-28-23(18-8-6-12-26-14-18)31(25)20-9-5-4-7-16(20)2;/h4-14H,3,15H2,1-2H3,(H,32,33);1H | LVBIULKBRHXXAC-UHFFFAOYSA-N | CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21 |
594 | 6,604,373 | C[C@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O | InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16+,17+,22+,27+/m0/s1 | STQGQHZAVUOBTE-GVTUGOAOSA-N | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
594 | 6,604,382 | C[C@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O | InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15+,17+,22+,27+/m0/s1 | AOJJSUZBOXZQNB-PZFSKNLTSA-N | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
594 | 9,595,220 | C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N\O)/C)O)N)O | InChI=1S/C27H30N2O10/c1-10-22(30)14(28)7-17(38-10)39-16-9-27(35,11(2)29-36)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(37-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-36H,7-9,28H2,1-3H3/b29-11-/t10-,14-,16-,17-,22-,27+/m0/s1 | HUDHPOXZMUHYAB-VCCLUDJHSA-N | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 |
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