mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:366 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.15858 |
40002:366 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)C(C)C)cc1 | 5.523235 |
40002:366 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1)COC | 5.583732 |
40002:366 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1)C1CCOCC1 | 5.395396 |
40002:366 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.436498 |
40002:366 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)c1 | 5.286213 |
40002:366 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1)C1COc2ccccc2C1 | 5.375619 |
40002:366 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.331409 |
40002:366 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.18385 |
40002:366 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.008185 |
40002:366 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnn(CC(F)(F)F)c4)nn3)C2)cc1 | 5.884166 |
40002:366 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.354461 |
40002:366 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.417128 |
40002:366 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)CCCC1(F)F | 5.64576 |
40002:366 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 4.741114 |
40002:366 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnn(CC(F)(F)F)c4)nn3)COC2)c(C)c1 | 6.476294 |
40002:366 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1)C(C)(C)C | 5.636014 |
40002:366 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.90545 |
40002:366 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.386802 |
40002:366 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.498765 |
40002:366 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cnn(CC(F)(F)F)c3)nn1)CO2 | 5.411579 |
40002:366 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.232386 |
40002:366 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.213732 |
40002:366 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.288318 |
40002:366 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)CCC1 | 5.962869 |
40002:366 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.168353 |
40002:366 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)c1 | 5.688726 |
40002:366 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnn(CC(F)(F)F)c4)nn3)CC2)cc1 | 5.275911 |
40002:366 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cnn(CC(F)(F)F)c3)nn1)CC(C)(C)O2 | 6.266337 |
40002:366 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)(OC2CCC2)CC1 | 5.728022 |
40002:366 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.025918 |
40002:366 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)C2CCCCC2)c1 | 5.545198 |
40002:366 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)CC1 | 5.609267 |
40002:366 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.461664 |
40002:366 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.13974 |
40002:366 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1)c1csc2ccccc12 | 5.405354 |
40002:366 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)CCCOC1 | 5.584983 |
40002:366 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)c1 | 5.42086 |
40002:366 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)cc1 | 5.567101 |
40002:366 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)cc1 | 5.564367 |
40002:366 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 6.102176 |
40002:366 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.737238 |
40002:366 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)ccc1CS(C)(=O)=O | 5.691184 |
40002:366 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1)c1ccc2c(c1)OCCO2 | 5.836788 |
40002:366 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.66918 |
40002:366 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)c1C | 5.48663 |
40002:366 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)CCCC1 | 5.325528 |
40002:366 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 5.247714 |
40002:366 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cnn(CC(F)(F)F)c2)nn1 | 4.881671 |
40002:366 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(F)(F)F)c3)nn2)CC1 | 5.73853 |
40002:367 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 4.975428 |
40002:367 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)C(C)C)cc1 | 5.668114 |
40002:367 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1)COC | 5.87757 |
40002:367 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1)C1CCOCC1 | 5.643666 |
40002:367 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.458336 |
40002:367 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)c1 | 5.194066 |
40002:367 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1)C1COc2ccccc2C1 | 5.587123 |
40002:367 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.305472 |
40002:367 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.619596 |
40002:367 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.15704 |
40002:367 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnn(C(F)F)c4)nn3)C2)cc1 | 6.371831 |
40002:367 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.551629 |
40002:367 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.13431 |
40002:367 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)CCCC1(F)F | 5.683876 |
40002:367 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 4.740697 |
40002:367 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnn(C(F)F)c4)nn3)COC2)c(C)c1 | 6.704006 |
40002:367 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1)C(C)(C)C | 5.844008 |
40002:367 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.954355 |
40002:367 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.56984 |
40002:367 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.353289 |
40002:367 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cnn(C(F)F)c3)nn1)CO2 | 5.372406 |
40002:367 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.263859 |
40002:367 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.548142 |
40002:367 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.846757 |
40002:367 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)CCC1 | 6.261868 |
40002:367 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 4.71341 |
40002:367 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)c1 | 5.919844 |
40002:367 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnn(C(F)F)c4)nn3)CC2)cc1 | 5.1157 |
40002:367 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cnn(C(F)F)c3)nn1)CC(C)(C)O2 | 6.732937 |
40002:367 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)(OC2CCC2)CC1 | 6.220842 |
40002:367 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.245379 |
40002:367 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)C2CCCCC2)c1 | 5.812248 |
40002:367 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)CC1 | 6.106817 |
40002:367 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.302568 |
40002:367 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 4.87149 |
40002:367 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1)c1csc2ccccc12 | 5.779067 |
40002:367 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)CCCOC1 | 6.073151 |
40002:367 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)c1 | 5.578329 |
40002:367 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)cc1 | 5.675476 |
40002:367 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)cc1 | 5.679934 |
40002:367 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 6.657749 |
40002:367 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 6.068316 |
40002:367 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)ccc1CS(C)(=O)=O | 5.557695 |
40002:367 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1)c1ccc2c(c1)OCCO2 | 6.298852 |
40002:367 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.785362 |
40002:367 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)c1C | 5.346625 |
40002:367 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)CCCC1 | 5.295915 |
40002:367 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 5.294569 |
40002:367 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cnn(C(F)F)c2)nn1 | 4.971829 |
40002:367 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)F)c3)nn2)CC1 | 6.164724 |
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