mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:795 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.42374 |
40002:795 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)C(C)C)cc1 | 5.540809 |
40002:795 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1)COC | 5.557915 |
40002:795 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1)C1CCOCC1 | 5.598361 |
40002:795 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.286515 |
40002:795 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)c1 | 5.278666 |
40002:795 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1)C1COc2ccccc2C1 | 5.745064 |
40002:795 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.459656 |
40002:795 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 6.086703 |
40002:795 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.64915 |
40002:795 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cn5ccnc5c(-c5ccccc5)n4)nn3)C2)cc1 | 6.30919 |
40002:795 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.66021 |
40002:795 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 4.73633 |
40002:795 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)CCCC1(F)F | 5.370473 |
40002:795 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.111248 |
40002:795 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cn5ccnc5c(-c5ccccc5)n4)nn3)COC2)c(C)c1 | 6.463893 |
40002:795 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1)C(C)(C)C | 5.458459 |
40002:795 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.677324 |
40002:795 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.577855 |
40002:795 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.552331 |
40002:795 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn1)CO2 | 5.608336 |
40002:795 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.840492 |
40002:795 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.552443 |
40002:795 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 6.225103 |
40002:795 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)CCC1 | 6.308959 |
40002:795 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 4.929129 |
40002:795 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)c1 | 5.908575 |
40002:795 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cn5ccnc5c(-c5ccccc5)n4)nn3)CC2)cc1 | 5.476429 |
40002:795 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn1)CC(C)(C)O2 | 6.448855 |
40002:795 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)(OC2CCC2)CC1 | 5.862969 |
40002:795 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.191971 |
40002:795 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)C2CCCCC2)c1 | 5.726821 |
40002:795 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)CC1 | 5.988471 |
40002:795 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 4.908011 |
40002:795 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.124773 |
40002:795 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1)c1csc2ccccc12 | 5.910922 |
40002:795 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)CCCOC1 | 5.779016 |
40002:795 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)c1 | 5.670502 |
40002:795 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)cc1 | 5.377508 |
40002:795 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)cc1 | 5.580811 |
40002:795 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 6.29869 |
40002:795 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.821562 |
40002:795 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)ccc1CS(C)(=O)=O | 5.589721 |
40002:795 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1)c1ccc2c(c1)OCCO2 | 6.154501 |
40002:795 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.817221 |
40002:795 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)c1C | 5.201372 |
40002:795 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)CCCC1 | 5.528455 |
40002:795 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.521199 |
40002:795 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1 | 5.486404 |
40002:795 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4c(-c4ccccc4)n3)nn2)CC1 | 6.109639 |
40002:808 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(CCCF)nn1 | 5.2811 |
40002:808 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCCF)nn2)C(C)C)cc1 | 4.883299 |
40002:808 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CCCF)nn1)COC | 4.99325 |
40002:808 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CCCF)nn1)C1CCOCC1 | 5.074487 |
40002:808 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CCCF)nn1 | 4.960008 |
40002:808 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CCCF)nn2)c1 | 4.608845 |
40002:808 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCCF)nn1)C1COc2ccccc2C1 | 5.218871 |
40002:808 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(CCCF)nn1 | 5.133776 |
40002:808 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(CCCF)nn1 | 5.001738 |
40002:808 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(CCCF)nn1 | 5.171903 |
40002:808 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CCCF)nn3)C2)cc1 | 5.495161 |
40002:808 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(CCCF)nn1 | 5.414871 |
40002:808 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CCCF)nn1 | 4.91781 |
40002:808 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(CCCF)nn2)CCCC1(F)F | 5.096245 |
40002:808 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(CCCF)nn1 | 4.772591 |
40002:808 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CCCF)nn3)COC2)c(C)c1 | 5.923636 |
40002:808 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CCCF)nn1)C(C)(C)C | 5.027926 |
40002:808 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CCCF)nn1 | 5.318713 |
40002:808 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCCF)nn1 | 5.011833 |
40002:808 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CCCF)nn1 | 5.030065 |
40002:808 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(CCCF)nn1)CO2 | 4.828336 |
40002:808 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(CCCF)nn1 | 5.292339 |
40002:808 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(CCCF)nn1 | 4.853726 |
40002:808 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(CCCF)nn1 | 5.237992 |
40002:808 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CCCF)nn2)CCC1 | 5.446707 |
40002:808 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCCF)nn1 | 4.362419 |
40002:808 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CCCF)nn2)c1 | 5.548983 |
40002:808 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CCCF)nn3)CC2)cc1 | 4.505041 |
40002:808 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CCCF)nn1)CC(C)(C)O2 | 5.911929 |
40002:808 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CCCF)nn2)(OC2CCC2)CC1 | 5.322144 |
40002:808 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(CCCF)nn1 | 5.059069 |
40002:808 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCCF)nn2)C2CCCCC2)c1 | 5.039608 |
40002:808 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CCCF)nn2)CC1 | 5.516064 |
40002:808 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CCCF)nn1 | 4.838075 |
40002:808 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(CCCF)nn1 | 5.072735 |
40002:808 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CCCF)nn1)c1csc2ccccc12 | 5.088786 |
40002:808 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CCCF)nn2)CCCOC1 | 4.971653 |
40002:808 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CCCF)nn2)c1 | 4.987404 |
40002:808 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(CCCF)nn2)cc1 | 4.848566 |
40002:808 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CCCF)nn2)cc1 | 4.971486 |
40002:808 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(CCCF)nn1 | 5.471715 |
40002:808 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CCCF)nn1 | 5.365336 |
40002:808 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CCCF)nn2)ccc1CS(C)(=O)=O | 5.16415 |
40002:808 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCCF)nn1)c1ccc2c(c1)OCCO2 | 5.252268 |
40002:808 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CCCF)nn1 | 5.270239 |
40002:808 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CCCF)nn2)c1C | 4.77008 |
40002:808 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(CCCF)nn2)CCCC1 | 4.979223 |
40002:808 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(CCCF)nn1 | 4.999362 |
40002:808 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(CCCF)nn1 | 5.152006 |
40002:808 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CCCF)nn2)CC1 | 5.478758 |
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