Molecule name stringlengths 9 9 | SMILES stringlengths 22 88 | MLM CLint float64 0 10.4k |
|---|---|---|
E-0011643 | Cn1c2ccc(C(=O)NCCO)cc2c2nc3cnccc3cc21 | 720 |
E-0011644 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(F)ccc3n(C)c12 | 1,334.9 |
E-0011645 | Cn1c2ccc(OCCN3CCCCC3)cc2c2ccc(-c3ccncc3)cc21 | 300.3 |
E-0011646 | O=C1CCc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2N1 | 527.7 |
E-0011647 | Cn1c(=O)ccc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc21 | 210.3 |
E-0011648 | c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2cn1 | 1,447.9 |
E-0011649 | C[C@H](N)COc1ccc2c(c1)c1cc3ccccc3nc1n2C | 248.4 |
E-0011650 | Cc1c2ccncc2cc2c3cc(Oc4cccnc4)ccc3n(C)c12 | 893.9 |
E-0011651 | Cn1c2ccc(OCC(N)=O)cc2c2cc3ccncc3nc21 | 976.8 |
E-0011652 | Cc1c2ccncc2cc2c3ccccc3n(CCN(C)C)c12 | 1,419.5 |
E-0011653 | Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(F)c(F)cc3n(C)c12 | 590.4 |
E-0011654 | Cn1c2ccc(OCCN3CCCCC3)cc2c2cc3ccncc3nc21 | 1,295.3 |
E-0011655 | CN1CCN=C1COc1ccc2c(c1)c1cc3ccccc3nc1n2C | 2,503.9 |
E-0011656 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cc(F)c(F)cc3nc21 | 306.1 |
E-0011657 | Cc1c2ccncc2cc2c3cc(Oc4ccc(N)nc4)ccc3n(C)c12 | 1,298.2 |
E-0011658 | CN1C(=O)CCc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc21 | 1,377.7 |
E-0011659 | COc1ccc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2n1 | 172.8 |
E-0011660 | c1cc(OCCN2CCCCC2)cc(-c2ccc3ccnnc3c2)c1 | 1,081.1 |
E-0011661 | c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)nc2cn1 | 500 |
E-0011662 | O=C1Cc2ccc(-c3ccc(O)cc3)cc2N1 | 364 |
E-0011663 | Oc1ccc(-c2ccc3ccncc3c2)cc1 | 1,409.5 |
E-0011664 | O=C1Cc2ccc(-c3cccc(O)c3)cc2N1 | 2,271 |
E-0011665 | CN1C(=O)Cc2ccc(-c3cccc(O)c3)cc21 | 2,282.9 |
E-0011666 | Oc1cccc(-c2ccc3ccncc3c2)c1 | 1,433.7 |
E-0011667 | COc1ccccc1Nc1nc(-c2ccc(F)cc2)cs1 | 1,894.8 |
E-0011668 | CN(C)c1cccc(Nc2nc(-c3ccc(F)cc3)cs2)c1 | 4,090.6 |
E-0011669 | COc1cc(Nc2nccc(=O)[nH]2)cc(OC)c1 | 1,559.2 |
E-0011670 | COc1cccc(Nc2nccc(=O)[nH]2)c1 | 691 |
E-0011671 | Cc1cccc(Nc2nccc(=O)[nH]2)c1 | 666.4 |
E-0011672 | Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(F)ccc3n(C)c12 | 597.5 |
E-0011673 | COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2CCN1CCCCC1 | 1,088.5 |
E-0011674 | Cc1c2ccncc2cc2c3ccccc3n(CC3=NCCN3)c12 | 205.9 |
E-0011675 | Cc1c2ccncc2cc2c3ccccc3n(CCN3CCCCC3)c12 | 1,019.7 |
E-0011676 | Cc1c2ccncc2cc2c3ccccc3n(CCN3CCOCC3)c12 | 1,083.4 |
E-0011677 | Cn1c2ccc(OCCN)cc2c2nc3cnccc3nc21 | 266 |
E-0011678 | Cn1c2ccc(OCCN3CCOCC3)cc2c2cc3cnccc3nc21 | 1,400.4 |
E-0011679 | C[C@H](N)COc1ccc2c(c1)c1cc3ccncc3nc1n2C | 279 |
E-0011694 | Fc1cc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc(N2CCOCC2)c1 | 3,063.2 |
E-0011695 | O=C1Cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2N1 | 91.9 |
E-0011696 | CN1C(=O)Cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc21 | 881.9 |
E-0011697 | O=C1Cc2ccc(-c3cccc(OCCN4CCCCC4)c3)cc2N1 | 186.2 |
E-0011698 | c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2nn1 | 649.4 |
E-0011699 | c1cc(OCCN2CCCCC2)cc(-c2ccc3ccncc3c2)c1 | 1,150.7 |
E-0011700 | CN1C(=O)Cc2ccc(-c3ccc(O)cc3)cc21 | 570.3 |
E-0011701 | Fc1ccc(-c2csc(Nc3ccc4ccccc4c3)n2)cc1 | 373.7 |
E-0011702 | Fc1ccc(-c2csc(Nc3ccncc3)n2)cc1 | 264 |
E-0011703 | COc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 | 1,608.8 |
E-0011704 | CN(C)c1ccccc1Nc1nc(-c2ccc(F)cc2)cs1 | 2,771.7 |
E-0011705 | CN(C)c1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 | 1,234.3 |
E-0011706 | Nc1ccnc2cc(-c3ccccc3)nn12 | 2,141.8 |
E-0011753 | COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2CCN1CCOCC1 | 1,379.9 |
E-0011754 | CNCCOc1ccc2c(c1)c1nc3cnccc3nc1n2C | 492.4 |
E-0011755 | CNCCOc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 204.3 |
E-0011756 | C[C@H](N)COc1ccc2c(c1)c1cc3cnccc3nc1n2C | 343.6 |
E-0011757 | Cn1c2ccc(OCCN3CCCCC3)cc2c2cc3cnccc3nc21 | 1,032.7 |
E-0011758 | Cc1cc(-c2nccs2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 1,273.3 |
E-0011759 | CN1C(=O)Cc2ccc(-c3cccc(OCCN4CCCCC4)c3)cc21 | 814.4 |
E-0011760 | Cc1cc(C2(C#N)CC2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 1,260.2 |
E-0011761 | Cc1cc(C#N)cc2c3cc(OCCN4CCCCC4)ccc3n(C)c12 | 1,145.5 |
E-0011762 | O=c1ccnc(Nc2cc(Cl)cc(Cl)c2)[nH]1 | 1,341.7 |
E-0011763 | O=c1ccnc(Nc2cccc(Cl)c2)[nH]1 | 587.2 |
E-0011764 | CN1CCN=C1COc1ccc2c(c1)c1cc3ccncc3nc1n2C | 388.9 |
E-0011765 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cc4c(cc3nc21)OCO4 | 254.4 |
E-0011766 | Cn1c2ccc(OCC(N)=O)cc2c2cc3cnccc3nc21 | 2,447.6 |
E-0011791 | CS(=O)(=O)Nc1cccc(-c2ccnc(Nc3ccc(CC(N)=O)cc3)n2)c1 | 708.9 |
E-0011802 | Cc1cc(C#N)cc2c3cc(Oc4ccnc(N)c4)ccc3n(C)c12 | 572.8 |
E-0011803 | COCCNC(=O)c1ccc2c(c1)c1cc(C#N)cc(C)c1n2C | 753.7 |
E-0011804 | COc1cc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc(OC)c1 | 315.8 |
E-0011805 | Nc1cc(C2CC2)nc2cc(-c3ccccc3)nn12 | 776 |
E-0011806 | COc1ccc(-c2cc(N)n3nc(-c4ccccc4)cc3n2)cc1 | 169.2 |
E-0011807 | COc1cccc(-c2cc(N)n3nc(-c4ccccc4)cc3n2)c1 | 314.9 |
E-0011808 | COC(=O)c1n[nH]cc1Nc1ccccc1 | 1,096.3 |
E-0011833 | CC(C)c1cc(N)n2nc(-c3ccccc3)cc2n1 | 4,604.6 |
E-0011834 | C#Cc1cc(N)n2nc(-c3ccccc3)cc2n1 | 1,488 |
E-0011835 | COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N)n2n1 | 1,041.1 |
E-0011836 | COC(=O)c1nn(Cc2ccccc2)cc1N | 46.7 |
E-0011837 | COC(=O)c1c(N)cnn1Cc1ccccc1 | 91.2 |
E-0011838 | Cc1cc(-c2cnccn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 1,125.1 |
E-0011839 | Cc1cc(-c2cncs2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 532.2 |
E-0011840 | Cc1cc(C#N)cc2c3cc(OCCNC4CCC(F)(F)CC4)ccc3n(C)c12 | 1,019.4 |
E-0011841 | Cc1c2ccncc2cc2c3cc(OCC4CNC4)ccc3n(C)c12 | 212 |
E-0011842 | Cc1c2ccncc2cc2c3cc(OC4CCNC4)ccc3n(C)c12 | 374.5 |
E-0011863 | COC(=O)c1n[nH]cc1N(C)C | 38.4 |
E-0011864 | Fc1ccc(-c2csc(Nc3cccc(N4CCOCC4)c3)n2)cc1 | 1,413.3 |
E-0011865 | Nc1cc(-c2ccccc2)nc2c(-c3ccccc3)cnn12 | 74.6 |
E-0011866 | CCCc1cc(N)n2nc(-c3ccccc3)cc2n1 | 4,504.6 |
E-0011867 | CN(C)c1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12 | 2,393.7 |
E-0011868 | Cc1cc2nc(-c3ccccc3)cc(N)n2n1 | 2,133.6 |
E-0011869 | COc1ccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)cc1 | 257.8 |
E-0011870 | COc1cccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)c1 | 600.6 |
E-0011871 | OCCNc1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12 | 376.8 |
E-0011872 | O=C(c1n[nH]c2ccccc12)N1CCC(Nc2ccc(Cl)cc2)CC1 | 166.2 |
E-0011873 | O=C(c1n[nH]c2ccccc12)N1CCC(NCc2ccc(Cl)cc2)CC1 | 352.8 |
E-0011874 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | 758.4 |
E-0011875 | Cc1c2ccncc2cc2c3cc(OCC4(C)CNC4)ccc3n(C)c12 | 272.4 |
E-0011877 | Cc1c2ccncc2cc2c3cc(OCC4CCN4)ccc3n(C)c12 | 382.4 |
E-0011880 | Fc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1 | 2,065.7 |
E-0011881 | c1cc2ccc(-n3cc(OCCN4CCCCC4)cn3)cc2cn1 | 883.6 |
E-0011882 | c1cc2ccc(-n3cc(OCCN4CCCCC4)cn3)cc2nn1 | 787.4 |
E-0011883 | CNc1cc2ccncc2cc1-n1cc(OCCN2CCCCC2)cn1 | 1,504.8 |
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