mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:432 | 65,807 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)ncnc21 | 5.597109 |
40002:432 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)C(C)C)cc1 | 5.75619 |
40002:432 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1)COC | 5.78514 |
40002:432 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1)C1CCOCC1 | 5.878115 |
40002:432 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1 | 5.449145 |
40002:432 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)c1 | 5.810849 |
40002:432 | 65,841 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](C)C4COc5ccccc5C4)nn3)ncnc21 | 6.02255 |
40002:432 | 65,842 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)ncnc21 | 5.994556 |
40002:432 | 65,843 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)ncnc21 | 6.046017 |
40002:432 | 65,849 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)ncnc21 | 6.077396 |
40002:432 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4cnn5C(C)C)nn3)C2)cc1 | 6.443958 |
40002:432 | 65,855 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)ncnc21 | 5.887612 |
40002:432 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1 | 5.217422 |
40002:432 | 65,860 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)ncnc21 | 5.287679 |
40002:432 | 65,863 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)ncnc21 | 5.285903 |
40002:432 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4cnn5C(C)C)nn3)COC2)c(C)c1 | 6.415995 |
40002:432 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1)C(C)(C)C | 5.852489 |
40002:432 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1 | 5.915396 |
40002:432 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1 | 5.725974 |
40002:432 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1 | 5.789335 |
40002:432 | 65,888 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)ncnc21 | 5.202672 |
40002:432 | 65,891 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)ncnc21 | 5.910549 |
40002:432 | 65,892 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)ncnc21 | 5.389749 |
40002:432 | 65,905 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)ncnc21 | 6.217084 |
40002:432 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)CCC1 | 6.230439 |
40002:432 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1 | 5.331107 |
40002:432 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)c1 | 6.097325 |
40002:432 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4cnn5C(C)C)nn3)CC2)cc1 | 5.751765 |
40002:432 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ncnc4c3cnn4C(C)C)nn1)CC(C)(C)O2 | 6.590152 |
40002:432 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)(OC2CCC2)CC1 | 5.948611 |
40002:432 | 65,938 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)ncnc21 | 4.885438 |
40002:432 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)C2CCCCC2)c1 | 5.966298 |
40002:432 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)CC1 | 6.304095 |
40002:432 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1 | 5.431304 |
40002:432 | 65,952 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)ncnc21 | 4.972486 |
40002:432 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1)c1csc2ccccc12 | 6.129753 |
40002:432 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)CCCOC1 | 5.832271 |
40002:432 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)c1 | 5.836946 |
40002:432 | 65,981 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)ncnc21 | 6.386061 |
40002:432 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)cc1 | 5.834881 |
40002:432 | 65,986 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)ncnc21 | 6.224543 |
40002:432 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1 | 5.816524 |
40002:432 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)ccc1CS(C)(=O)=O | 5.810458 |
40002:432 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1)c1ccc2c(c1)OCCO2 | 6.362615 |
40002:432 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3C(C)C)nn1 | 5.901195 |
40002:432 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)c1C | 5.614872 |
40002:432 | 66,021 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)ncnc21 | 5.272229 |
40002:432 | 66,029 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)ncnc21 | 5.639994 |
40002:432 | 66,039 | CC(C)n1ncc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)ncnc21 | 5.145978 |
40002:432 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4C(C)C)nn2)CC1 | 6.165981 |
40002:433 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.503001 |
40002:433 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)C(C)C)cc1 | 5.691078 |
40002:433 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1)COC | 6.016359 |
40002:433 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1)C1CCOCC1 | 5.670024 |
40002:433 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.556202 |
40002:433 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)c1 | 5.381086 |
40002:433 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1)C1COc2ccccc2C1 | 5.811987 |
40002:433 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.558915 |
40002:433 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 6.270315 |
40002:433 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.831429 |
40002:433 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4cnn5-c4ccccc4)nn3)C2)cc1 | 6.402635 |
40002:433 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.809052 |
40002:433 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.007997 |
40002:433 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)CCCC1(F)F | 5.547685 |
40002:433 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.238087 |
40002:433 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4cnn5-c4ccccc4)nn3)COC2)c(C)c1 | 6.51576 |
40002:433 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1)C(C)(C)C | 5.731645 |
40002:433 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.877631 |
40002:433 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.756331 |
40002:433 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.667932 |
40002:433 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ncnc4c3cnn4-c3ccccc3)nn1)CO2 | 5.633947 |
40002:433 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.796399 |
40002:433 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.758784 |
40002:433 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 6.340494 |
40002:433 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)CCC1 | 6.427563 |
40002:433 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.086259 |
40002:433 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)c1 | 6.065084 |
40002:433 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4cnn5-c4ccccc4)nn3)CC2)cc1 | 5.614038 |
40002:433 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ncnc4c3cnn4-c3ccccc3)nn1)CC(C)(C)O2 | 6.621576 |
40002:433 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)(OC2CCC2)CC1 | 6.048038 |
40002:433 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.196681 |
40002:433 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)C2CCCCC2)c1 | 5.801987 |
40002:433 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)CC1 | 6.10836 |
40002:433 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.226126 |
40002:433 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.353695 |
40002:433 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1)c1csc2ccccc12 | 6.072213 |
40002:433 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)CCCOC1 | 6.035111 |
40002:433 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)c1 | 5.85297 |
40002:433 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)cc1 | 5.625038 |
40002:433 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)cc1 | 5.800105 |
40002:433 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 6.524114 |
40002:433 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.96817 |
40002:433 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)ccc1CS(C)(=O)=O | 5.797715 |
40002:433 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1)c1ccc2c(c1)OCCO2 | 6.440861 |
40002:433 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.873737 |
40002:433 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)c1C | 5.366255 |
40002:433 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)CCCC1 | 5.665474 |
40002:433 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.715327 |
40002:433 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ncnc3c2cnn3-c2ccccc2)nn1 | 5.501005 |
40002:433 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3cnn4-c3ccccc3)nn2)CC1 | 6.185981 |
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