Molecule name stringlengths 9 9 | SMILES stringlengths 22 88 | MLM CLint float64 0 10.4k |
|---|---|---|
E-0001321 | CN1CCC[C@H]1COc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)ccc3[nH]2)cc1 | 182.3 |
E-0001780 | COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 1,351.1 |
E-0001827 | Cc1c2ccncc2cc2c3cc(OCCCN4CCN(C)CC4)ccc3n(C)c12 | 193.5 |
E-0002036 | CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)c(F)c3)[nH]c2c1 | 162 |
E-0002269 | CN(C)CC(O)COc1ccc2nc(-c3ccc(-c4nc5ccc(OCC(O)CN(C)C)cc5[nH]4)c(F)c3)[nH]c2c1 | 64.2 |
E-0002284 | COc1ccc(-c2nc3ccc(OCCCN(C)C)cc3[nH]2)cc1NC(=O)c1cccc(NC(=O)c2ncc[nH]2)c1 | 66.1 |
E-0002290 | Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cccc(-c2nc3cc(OCCCN(C)C)ccc3[nH]2)c1 | 167 |
E-0002377 | COc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCC(=N)N)cc5[nH]4)cc3)[nH]c2c1 | 77.7 |
E-0003079 | CN(C)CCCOc1ccc2nc(-c3cccc4nc(-c5ccncc5)[nH]c34)[nH]c2c1 | 342 |
E-0003089 | CN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(N)nc5c4)ccc3[nH]2)cc1 | 82.8 |
E-0003090 | CN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]cnc5c4)ccc3[nH]2)cc1 | 336 |
E-0010021 | CN(C)Cc1ccc(CNC(=O)Nc2ccc3nnsc3c2)cc1 | 180 |
E-0010022 | CN(C)CCOc1ccc(CNC(=O)Nc2ccc3nnsc3c2)cc1 | 250.1 |
E-0010024 | CC(NC(=O)Nc1ccc2nnsc2c1)c1cnn(C)c1 | 36 |
E-0010025 | O=C(NCc1cn[nH]c1)Nc1ccc2nnsc2c1 | 2,044.5 |
E-0010059 | CN1CCC(C(=O)NCc2cccc(CNC(=O)Nc3ccc4nnsc4c3)c2)CC1 | 54.8 |
E-0010060 | O=C(NCc1cccc(CNC(=O)c2nc3ccccc3[nH]2)c1)Nc1ccc2nnsc2c1 | 658.3 |
E-0010062 | CN(C)CCCOc1ccc(CNC(=O)Nc2ccc3ncccc3c2)cc1 | 39.4 |
E-0010066 | CN(C)CCCOc1ccc(CNC(=O)Nc2ccc3ncsc3c2)cc1 | 69.1 |
E-0010071 | COc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCNC(=N)N(C)C)cc5[nH]4)cc3)[nH]c2c1 | 96.7 |
E-0010120 | CN(C)CCCOc1ccc(CNC(=O)Nc2ccc3cnccc3c2)cc1 | 675.8 |
E-0010121 | NCc1cccc(CNC(=O)Nc2ccc3ncccc3c2)c1 | 439 |
E-0010138 | COc1ccc2c(c1)c1cc3c(C(=O)N[C@H](C)CN(C)C)nccc3c(C)c1n2C | 4,085.9 |
E-0010347 | Cc1c2ccncc2cc2c3cc(OCCN(C)C)ccc3n(C)c12 | 418.1 |
E-0010358 | Cc1c2ccncc2cc2c3cc(OCCCN4CCOCC4)ccc3n(C)c12 | 517 |
E-0010360 | Cc1c2ccncc2cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 273.8 |
E-0010361 | CCN(CC)CCCOc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 243.6 |
E-0010362 | Cc1c2ccncc2cc2c3cc(OCCN4CCOCC4)ccc3n(C)c12 | 685 |
E-0010455 | Cc1c2ccncc2cc2c3cc(OCC(N)=O)ccc3n(C)c12 | 399 |
E-0010457 | Cc1c2ccncc2cc2c3cc(C(=O)NCCN(C)C)ccc3n(C)c12 | 325 |
E-0010464 | COc1ccc2c(c1)c1cc(C(=O)NCCCN(C)C)nc(C)c1n2C | 481.7 |
E-0010481 | Cc1nc(C(=O)NCCCN(C)C)cc2c3cc(OCCCN(C)C)ccc3n(C)c12 | 275.1 |
E-0010482 | Cc1nc(C(=O)NCCN(C)C)cc2c3cc(OCCCN(C)C)ccc3n(C)c12 | 216.7 |
E-0010495 | Cc1c2ccncc2cc2c3cc(OCC4=NCCN4)ccc3n(C)c12 | 233 |
E-0010519 | CN(C)CCCNC(=O)c1cc2c3cc(OCCCN(C)C)ccc3n(C)c2cn1 | 128.9 |
E-0010520 | CN(C)CCCOc1ccc2c(c1)c1cc(C(=O)NCCN(C)C)ncc1n2C | 41.2 |
E-0010559 | CNC(=O)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 737.5 |
E-0010561 | COc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C | 3,325.1 |
E-0010562 | Cc1c2ccncc2cc2c3cc(OCCN4CCCCC4)ccc3n(C)c12 | 297.7 |
E-0010567 | Cc1c2ccncc2cc2c3cc(OCCN)ccc3n(C)c12 | 144.2 |
E-0010568 | COc1ccc2c(c1)c1cc3c(C(=O)NCCCN(C)C)nccc3c(C)c1n2C | 1,426.9 |
E-0010569 | Cc1c2ccncc2cc2c3cc(OCCN4CCN(C)CC4)ccc3n(C)c12 | 266.8 |
E-0010578 | CCN(CC)CCOc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 237.5 |
E-0010584 | COc1ccc2c(c1)c1cc3ccncc3c(C)c1n2C | 1,456.8 |
E-0010596 | Cc1c2ccncc2cc2c3ccc(OCC4=NCCN4)cc3n(C)c12 | 611.9 |
E-0010600 | COc1ccc2oc3c(C)c4ccncc4cc3c2c1 | 273.4 |
E-0010604 | Cc1c2ccncc2cc2c3cc(OC[C@H]4CCCN4)ccc3n(C)c12 | 211.2 |
E-0010607 | Cc1c2ccncc2cc2c3c(OCC4=NCCN4)cccc3n(C)c12 | 578.9 |
E-0010611 | Cc1c2ccncc2cc2c3cc(OC[C@@H]4CCCN4)ccc3n(C)c12 | 228.2 |
E-0010625 | Cc1c2ccncc2cc2c3cc(OCC(=O)N(C)C)ccc3n(C)c12 | 867.9 |
E-0010627 | Cc1nc(C(=O)NCCCN(C)C)cc2c3cc(OCCN4CCOCC4)ccc3n(C)c12 | 498.1 |
E-0010628 | Cc1nc(C(=O)NCCCN(C)C)cc2c3cc(OCC4=NCCN4)ccc3n(C)c12 | 56.6 |
E-0010656 | CCn1c2ccc(OCC3=NCCN3)cc2c2cc3cnccc3c(C)c21 | 485.1 |
E-0010660 | Cc1c2ccncc2cc2c3cc(OCC4=NCCN4C)ccc3n(C)c12 | 244.4 |
E-0010662 | Cn1c2ccc(OCCN3CCOCC3)cc2c2cc3cnccc3cc21 | 1,364.9 |
E-0010676 | Cc1c2ccncc2cc2c1sc1ccc(OCCN3CCOCC3)cc12 | 2,336.6 |
E-0010686 | Cc1c2ccncc2cc2c3cc(OCC4=NCCN4)ccc3n(C(C)C)c12 | 405.1 |
E-0010690 | Cc1c2ccncc2cc2c3cc(C(N)=O)ccc3n(C)c12 | 1,405.5 |
E-0010691 | CNC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 221.8 |
E-0010712 | Cc1c2ccncc2cc2c3cc(C(=O)NCCO)ccc3n(C)c12 | 191.4 |
E-0010713 | COCCNC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 1,900.2 |
E-0010724 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | 71.1 |
E-0010727 | Cc1nc(C(N)=O)cc2c3cc(OCCN4CCOCC4)ccc3n(C)c12 | 1,602.1 |
E-0010730 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3ccc(OCCCN4CCN(C)CC4)cc3n(C)c12 | 1,050.6 |
E-0010733 | Cn1c2ccc(OCCN3CCOCC3)cc2c2cc3ncccc3cc21 | 3,579 |
E-0010734 | CN(C)CCOc1ccc2c(c1)c1cc3ncccc3cc1n2C | 1,959.7 |
E-0010736 | Cc1c2ccncc2cc2c3cc(OCCN4CCC(O)CC4)ccc3n(C)c12 | 177.3 |
E-0010737 | Cc1c2ccncc2cc2c3cc(OCCN4CCC(F)CC4)ccc3n(C)c12 | 545.1 |
E-0010738 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)N(C)C)ccc3n(C)c12 | 260.7 |
E-0010739 | Cc1c2c(cc3c4cc(OCC5=NCCN5)ccc4n(C)c13)C(=O)NCC2 | 175.5 |
E-0010751 | Cn1c2ccc(OCC3=NCCN3)cc2c2cc3cnccc3cc21 | 687.7 |
E-0010754 | CN(C)CCOc1ccc2c(c1)c1cc3cnccc3cc1n2C | 369.4 |
E-0010765 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3c(OCCCN4CCN(C)CC4)cccc3n(C)c12 | 122.1 |
E-0010766 | Cc1nc(C(N)=O)cc2c3cc(OCC4=NCCN4)ccc3n(C)c12 | 244.7 |
E-0010767 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cnccc3nc21 | 448.1 |
E-0010768 | Cc1c2ccncc2cc2c3cc(C#N)ccc3n(C)c12 | 899.7 |
E-0010771 | CN(C)CCNC(=O)c1ccc2c(c1)c1cc3ccncc3nc1n2C | 739.2 |
E-0010772 | Cn1c2ccc(OCC3=NCCN3)cc2c2cc3ccncc3nc21 | 1,145.2 |
E-0010774 | Cc1c2ccncc2cc2c3cc(N4CCN(C)CC4)ccc3n(C)c12 | 299.1 |
E-0010776 | Cn1c2ccc(OCCN3CCOCC3)cc2c2nc3cnccc3nc21 | 1,125.8 |
E-0010784 | Cn1c2ccc(OCC(=N)N)cc2c2cc3cnccc3cc21 | 683 |
E-0010786 | Cn1c2ccc(OCC3=NCCN3)cc2c2nc3cnccc3nc21 | 548.8 |
E-0010812 | Cc1c2c(cc3c4cc(OCC5=NCCN5)ccc4n(C)c13)C(=O)N(C)CC2 | 439.1 |
E-0010816 | CN(C)CCCNc1nccc2c1C(=O)c1c([nH]c3ccc(OCC4=NCCN4)cc13)C2=O | 34 |
E-0010922 | Cc1c2ccncc2cc2c3cc(OCC4=NCCN4)cc(F)c3n(C)c12 | 1,129.6 |
E-0010975 | CCn1c2ccc(OCC3=NCCN3)cc2c2cc3cnccc3cc21 | 273.9 |
E-0010989 | Cc1c2ccncc2cc2c3cc(OCCN(C)C)cc(F)c3n(C)c12 | 799.6 |
E-0010994 | Cn1c2ccc(OCC(=N)N)cc2c2cc3ncccc3cc21 | 1,853.6 |
E-0011026 | COc1ccc(Nc2nccc(NCCc3ccncc3)n2)cc1 | 1,164.8 |
E-0011079 | c1cc2cc3[nH]c4ccc(OCC5=NCCN5)cc4c3cc2cn1 | 193.3 |
E-0011083 | CNc1ccnc(N(CCc2cccnc2)c2ccnc(Nc3ccc(Cl)cc3)n2)n1 | 339.3 |
E-0011122 | NC(=O)CN1C(=O)Cc2ccc(-c3ccccc3)cc21 | 136.3 |
E-0011133 | CNc1ccnc(N(CCc2cccnc2)c2ccnc(Nc3ccc(OC)cc3)n2)n1 | 319.3 |
E-0011137 | CNc1ccnc(N(CCc2ccncc2)c2ccnc(Nc3ccc(OC)cc3)n2)n1 | 361.8 |
E-0011166 | Cc1c2cnccc2cc2c3cc(OCCN(C)C)ccc3n(C)c12 | 664.2 |
E-0011190 | Cc1c2ccncc2cc2c3cc(OCC[C@@H](C)N)ccc3n(C)c12 | 193.9 |
E-0011191 | COc1ccc2c(c1)c1cc(NC(=O)NCCN(C)C)nc(C)c1n2C | 304.7 |
E-0011195 | NC(=O)CCN1C(=O)Cc2c1ccc1ccccc21 | 379 |
E-0011210 | Cc1c2ccncc2cc2c3cc(OCC[C@H](C)N)ccc3n(C)c12 | 236.2 |
E-0011211 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)Nc4ccccn4)ccc3n(C)c12 | 1,513.3 |
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