Molecule name stringlengths 9 9 | SMILES stringlengths 22 138 | KSOL float64 0 330 |
|---|---|---|
E-0011294 | COC1CCN(CCOc2ccc3c(c2)c2nc4cnccc4nc2n3C)CC1 | 209 |
E-0011295 | Cn1c2ccc(OCCN3CCC(F)CC3)cc2c2nc3cnccc3nc21 | 126 |
E-0011296 | CN[C@@H](C)COc1ccc2c(c1)c1nc3cnccc3nc1n2C | 196 |
E-0011297 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)N(C)C)ccc3n(C)c12 | 156 |
E-0011299 | COCC(C)(C)NC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 18.2 |
E-0011300 | Cn1c2ccc(OCCN3CCCC3)cc2c2nc3cnccc3nc21 | 238 |
E-0011301 | Cn1c2ccc(OCCN3CCOCC3)cc2c2nc3cnccc3cc21 | 133 |
E-0011302 | Cn1c2ccc(OCCCN3CCCCC3)cc2c2nc3cnccc3nc21 | 206 |
E-0011303 | Cn1c2ccc(OCCCCN3CCCCC3)cc2c2nc3cnccc3nc21 | 197 |
E-0011305 | COc1cccc(-c2cn(C)c3ccc(OCCCN4CCCC4)cc23)c1 | 56.6 |
E-0011306 | COc1cncc(-c2cn(C)c3ccc(OCCCN4CCCC4)cc23)c1 | 73 |
E-0011308 | CC(C)N[C@@H](C)COc1ccc2c(c1)c1nc3cnccc3nc1n2C | 175 |
E-0011309 | CN1CCN=C1COc1ccc2c(c1)c1nc3cnccc3nc1n2C | 208 |
E-0011310 | CCCN[C@@H](C)COc1ccc2c(c1)c1nc3cnccc3nc1n2C | 202 |
E-0011311 | Cn1c2ccc(OCCCN3CCCC3)cc2c2nc3cnccc3nc21 | 210 |
E-0011312 | Cn1c2ccc(OCCCCN3CCCC3)cc2c2nc3cnccc3nc21 | 220 |
E-0011313 | C[C@@H](COc1ccc2c(c1)c1nc3cnccc3nc1n2C)N1CCCCC1 | 207 |
E-0011314 | C[C@H](N)COc1ccc2c(c1)c1nc3cnccc3cc1n2C | 236 |
E-0011315 | Cn1c2ccc(OC[C@@H]3CCCN3)cc2c2nc3cnccc3nc21 | 227 |
E-0011316 | Cn1cc(-c2cccnc2)c2cc(OCCCN3CCCC3)ccc21 | 55 |
E-0011317 | Cc1cc(C#N)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 44 |
E-0011335 | Cc1ccc(CNc2cc(-c3ccccc3)[nH]c(=O)n2)cc1 | 10.4 |
E-0011365 | COc1cccc(Nc2nc(-c3ccccc3)cs2)c1 | 5.09 |
E-0011629 | COCCNC(=O)c1ccc2c(c1)c1nc3cnccc3nc1n2C | 4.29 |
E-0011631 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(F)c(F)cc3n(C)c12 | 3.67 |
E-0011632 | Cn1c2ccc(OCCNC3CCC(F)(F)CC3)cc2c2nc3cnccc3nc21 | 168 |
E-0011636 | Cn1c2ccc(OCCNC3CCOCC3)cc2c2nc3cnccc3nc21 | 210 |
E-0011637 | Cc1cc(-n2cccn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 33.2 |
E-0011638 | Cc1cc(-n2ccnc2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 55.1 |
E-0011639 | Cn1c2ccc(OCCN3CCCCC3)cc2c2cc3ccccc3nc21 | 132 |
E-0011640 | Cn1c2ccc(OCC3=NCCN3)cc2c2nc3cnccc3cc21 | 178 |
E-0011642 | Cn1c2ccc(OCCN3CCCCC3)cc2c2cc(-c3ccncc3)ccc21 | 146 |
E-0011643 | Cn1c2ccc(C(=O)NCCO)cc2c2nc3cnccc3cc21 | 134 |
E-0011644 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(F)ccc3n(C)c12 | 71.1 |
E-0011645 | Cn1c2ccc(OCCN3CCCCC3)cc2c2ccc(-c3ccncc3)cc21 | 106 |
E-0011646 | O=C1CCc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2N1 | 61.1 |
E-0011647 | Cn1c(=O)ccc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc21 | 26.1 |
E-0011648 | c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2cn1 | 49 |
E-0011649 | C[C@H](N)COc1ccc2c(c1)c1cc3ccccc3nc1n2C | 126 |
E-0011651 | Cn1c2ccc(OCC(N)=O)cc2c2cc3ccncc3nc21 | 4.69 |
E-0011652 | Cc1c2ccncc2cc2c3ccccc3n(CCN(C)C)c12 | 121 |
E-0011653 | Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(F)c(F)cc3n(C)c12 | 8.16 |
E-0011654 | Cn1c2ccc(OCCN3CCCCC3)cc2c2cc3ccncc3nc21 | 123 |
E-0011655 | CN1CCN=C1COc1ccc2c(c1)c1cc3ccccc3nc1n2C | 114 |
E-0011656 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cc(F)c(F)cc3nc21 | 114 |
E-0011658 | CN1C(=O)CCc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc21 | 99.8 |
E-0011659 | COc1ccc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2n1 | 50 |
E-0011660 | c1cc(OCCN2CCCCC2)cc(-c2ccc3ccnnc3c2)c1 | 107 |
E-0011661 | c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)nc2cn1 | 102 |
E-0011662 | O=C1Cc2ccc(-c3ccc(O)cc3)cc2N1 | 94.2 |
E-0011663 | Oc1ccc(-c2ccc3ccncc3c2)cc1 | 0.907 |
E-0011664 | O=C1Cc2ccc(-c3cccc(O)c3)cc2N1 | 80.4 |
E-0011665 | CN1C(=O)Cc2ccc(-c3cccc(O)c3)cc21 | 73 |
E-0011666 | Oc1cccc(-c2ccc3ccncc3c2)c1 | 10.2 |
E-0011667 | COc1ccccc1Nc1nc(-c2ccc(F)cc2)cs1 | 1.38 |
E-0011668 | CN(C)c1cccc(Nc2nc(-c3ccc(F)cc3)cs2)c1 | 0.43 |
E-0011669 | COc1cc(Nc2nccc(=O)[nH]2)cc(OC)c1 | 94.1 |
E-0011670 | COc1cccc(Nc2nccc(=O)[nH]2)c1 | 103 |
E-0011671 | Cc1cccc(Nc2nccc(=O)[nH]2)c1 | 97.4 |
E-0011672 | Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(F)ccc3n(C)c12 | 27.9 |
E-0011673 | COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2CCN1CCCCC1 | 138 |
E-0011674 | Cc1c2ccncc2cc2c3ccccc3n(CC3=NCCN3)c12 | 193 |
E-0011675 | Cc1c2ccncc2cc2c3ccccc3n(CCN3CCCCC3)c12 | 145 |
E-0011676 | Cc1c2ccncc2cc2c3ccccc3n(CCN3CCOCC3)c12 | 145 |
E-0011677 | Cn1c2ccc(OCCN)cc2c2nc3cnccc3nc21 | 146 |
E-0011678 | Cn1c2ccc(OCCN3CCOCC3)cc2c2cc3cnccc3nc21 | 116 |
E-0011679 | C[C@H](N)COc1ccc2c(c1)c1cc3ccncc3nc1n2C | 179 |
E-0011694 | Fc1cc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc(N2CCOCC2)c1 | 0.13 |
E-0011695 | O=C1Cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2N1 | 75 |
E-0011696 | CN1C(=O)Cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc21 | 85 |
E-0011697 | O=C1Cc2ccc(-c3cccc(OCCN4CCCCC4)c3)cc2N1 | 74.8 |
E-0011698 | c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2nn1 | 91.8 |
E-0011699 | c1cc(OCCN2CCCCC2)cc(-c2ccc3ccncc3c2)c1 | 70.2 |
E-0011700 | CN1C(=O)Cc2ccc(-c3ccc(O)cc3)cc21 | 6.34 |
E-0011701 | Fc1ccc(-c2csc(Nc3ccc4ccccc4c3)n2)cc1 | 0.404 |
E-0011702 | Fc1ccc(-c2csc(Nc3ccncc3)n2)cc1 | 2.27 |
E-0011703 | COc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 | 0.0616 |
E-0011706 | Nc1ccnc2cc(-c3ccccc3)nn12 | 103 |
E-0011753 | COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2CCN1CCOCC1 | 116 |
E-0011754 | CNCCOc1ccc2c(c1)c1nc3cnccc3nc1n2C | 193 |
E-0011755 | CNCCOc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | 231 |
E-0011756 | C[C@H](N)COc1ccc2c(c1)c1cc3cnccc3nc1n2C | 171 |
E-0011757 | Cn1c2ccc(OCCN3CCCCC3)cc2c2cc3cnccc3nc21 | 204 |
E-0011758 | Cc1cc(-c2nccs2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 43.3 |
E-0011759 | CN1C(=O)Cc2ccc(-c3cccc(OCCN4CCCCC4)c3)cc21 | 78.4 |
E-0011760 | Cc1cc(C2(C#N)CC2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 47.1 |
E-0011761 | Cc1cc(C#N)cc2c3cc(OCCN4CCCCC4)ccc3n(C)c12 | 50 |
E-0011762 | O=c1ccnc(Nc2cc(Cl)cc(Cl)c2)[nH]1 | 81.3 |
E-0011763 | O=c1ccnc(Nc2cccc(Cl)c2)[nH]1 | 82.6 |
E-0011764 | CN1CCN=C1COc1ccc2c(c1)c1cc3ccncc3nc1n2C | 174 |
E-0011765 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cc4c(cc3nc21)OCO4 | 145 |
E-0011766 | Cn1c2ccc(OCC(N)=O)cc2c2cc3cnccc3nc21 | 131 |
E-0011791 | CS(=O)(=O)Nc1cccc(-c2ccnc(Nc3ccc(CC(N)=O)cc3)n2)c1 | 6.94 |
E-0011802 | Cc1cc(C#N)cc2c3cc(Oc4ccnc(N)c4)ccc3n(C)c12 | 1.39 |
E-0011803 | COCCNC(=O)c1ccc2c(c1)c1cc(C#N)cc(C)c1n2C | 2.48 |
E-0011804 | COc1cc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc(OC)c1 | 1.6 |
E-0011805 | Nc1cc(C2CC2)nc2cc(-c3ccccc3)nn12 | 8.2 |
E-0011806 | COc1ccc(-c2cc(N)n3nc(-c4ccccc4)cc3n2)cc1 | 0.1 |
E-0011807 | COc1cccc(-c2cc(N)n3nc(-c4ccccc4)cc3n2)c1 | 0.5 |
E-0011808 | COC(=O)c1n[nH]cc1Nc1ccccc1 | 74.3 |
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