mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:417 | 65,807 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)cn2)C1 | 5.57953 |
40002:417 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC4CC(C)C4)c3)nn2)C(C)C)cc1 | 6.152064 |
40002:417 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1)COC | 6.055868 |
40002:417 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1)C1CCOCC1 | 6.011263 |
40002:417 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1 | 5.793031 |
40002:417 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC4CC(C)C4)c3)nn2)c1 | 5.968885 |
40002:417 | 65,841 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](C)C4COc5ccccc5C4)nn3)cn2)C1 | 6.079419 |
40002:417 | 65,842 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)cn2)C1 | 5.902766 |
40002:417 | 65,843 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)cn2)C1 | 6.102829 |
40002:417 | 65,849 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)cn2)C1 | 5.797255 |
40002:417 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnn(CC5CC(C)C5)c4)nn3)C2)cc1 | 6.416143 |
40002:417 | 65,855 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)cn2)C1 | 5.990445 |
40002:417 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1 | 5.197791 |
40002:417 | 65,860 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)cn2)C1 | 5.537788 |
40002:417 | 65,863 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)cn2)C1 | 5.382891 |
40002:417 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnn(CC5CC(C)C5)c4)nn3)COC2)c(C)c1 | 6.659797 |
40002:417 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1)C(C)(C)C | 6.108636 |
40002:417 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1 | 6.254463 |
40002:417 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1 | 5.932893 |
40002:417 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1 | 5.878424 |
40002:417 | 65,888 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)cn2)C1 | 5.391172 |
40002:417 | 65,891 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)cn2)C1 | 6.087638 |
40002:417 | 65,892 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)cn2)C1 | 5.28932 |
40002:417 | 65,905 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)cn2)C1 | 6.458818 |
40002:417 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC4CC(C)C4)c3)nn2)CCC1 | 6.338698 |
40002:417 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1 | 5.391517 |
40002:417 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC4CC(C)C4)c3)nn2)c1 | 6.250153 |
40002:417 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnn(CC5CC(C)C5)c4)nn3)CC2)cc1 | 5.789362 |
40002:417 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cnn(CC4CC(C)C4)c3)nn1)CC(C)(C)O2 | 6.717239 |
40002:417 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC4CC(C)C4)c3)nn2)(OC2CCC2)CC1 | 6.119171 |
40002:417 | 65,938 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)cn2)C1 | 5.262851 |
40002:417 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC4CC(C)C4)c3)nn2)C2CCCCC2)c1 | 6.068996 |
40002:417 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC4CC(C)C4)c3)nn2)CC1 | 6.369141 |
40002:417 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1 | 5.501396 |
40002:417 | 65,952 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)cn2)C1 | 5.265833 |
40002:417 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1)c1csc2ccccc12 | 6.417862 |
40002:417 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC4CC(C)C4)c3)nn2)CCCOC1 | 6.165209 |
40002:417 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC4CC(C)C4)c3)nn2)c1 | 6.013888 |
40002:417 | 65,981 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)cn2)C1 | 6.119346 |
40002:417 | 65,984 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCCc4ccc(OC(C)C)cc4)nn3)cn2)C1 | 5.610429 |
40002:417 | 65,986 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)cn2)C1 | 6.292547 |
40002:417 | 66,002 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CCCOC4C(C)C)nn3)cn2)C1 | 5.292654 |
40002:417 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC4CC(C)C4)c3)nn2)ccc1CS(C)(=O)=O | 6.338541 |
40002:417 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1)c1ccc2c(c1)OCCO2 | 6.641108 |
40002:417 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC3CC(C)C3)c2)nn1 | 6.171749 |
40002:417 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC4CC(C)C4)c3)nn2)c1C | 5.996287 |
40002:417 | 66,021 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)cn2)C1 | 5.583337 |
40002:417 | 66,029 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)cn2)C1 | 6.005237 |
40002:417 | 66,039 | CC1CC(Cn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)cn2)C1 | 5.310586 |
40002:417 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC4CC(C)C4)c3)nn2)CC1 | 6.375611 |
40002:426 | 65,807 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)ncnc21 | 5.348936 |
40002:426 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)C(C)C)cc1 | 5.527652 |
40002:426 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1)COC | 5.503796 |
40002:426 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1)C1CCOCC1 | 5.734224 |
40002:426 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1 | 5.225814 |
40002:426 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)c1 | 5.681243 |
40002:426 | 65,841 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](C)C4COc5ccccc5C4)nn3)ncnc21 | 5.819255 |
40002:426 | 65,842 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)ncnc21 | 5.751357 |
40002:426 | 65,843 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)ncnc21 | 5.848558 |
40002:426 | 65,849 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)ncnc21 | 5.809093 |
40002:426 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4ncn5C(C)C)nn3)C2)cc1 | 6.260644 |
40002:426 | 65,855 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)ncnc21 | 5.723135 |
40002:426 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1 | 5.104763 |
40002:426 | 65,860 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)ncnc21 | 5.136332 |
40002:426 | 65,863 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)ncnc21 | 5.170208 |
40002:426 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4ncn5C(C)C)nn3)COC2)c(C)c1 | 6.227127 |
40002:426 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1)C(C)(C)C | 5.568082 |
40002:426 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1 | 5.65723 |
40002:426 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1 | 5.499591 |
40002:426 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1 | 5.683734 |
40002:426 | 65,888 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)ncnc21 | 5.103886 |
40002:426 | 65,891 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)ncnc21 | 5.795173 |
40002:426 | 65,892 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)ncnc21 | 5.200966 |
40002:426 | 65,905 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)ncnc21 | 6.089627 |
40002:426 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)CCC1 | 6.063063 |
40002:426 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1 | 5.212587 |
40002:426 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)c1 | 5.887734 |
40002:426 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4ncn5C(C)C)nn3)CC2)cc1 | 5.661584 |
40002:426 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ncnc4c3ncn4C(C)C)nn1)CC(C)(C)O2 | 6.361828 |
40002:426 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)(OC2CCC2)CC1 | 5.844158 |
40002:426 | 65,938 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)ncnc21 | 4.83973 |
40002:426 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)C2CCCCC2)c1 | 5.841873 |
40002:426 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)CC1 | 6.15457 |
40002:426 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1 | 5.200971 |
40002:426 | 65,952 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)ncnc21 | 4.878676 |
40002:426 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1)c1csc2ccccc12 | 5.933914 |
40002:426 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)CCCOC1 | 5.698976 |
40002:426 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)c1 | 5.605214 |
40002:426 | 65,981 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)ncnc21 | 6.148966 |
40002:426 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)cc1 | 5.586872 |
40002:426 | 65,986 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)ncnc21 | 6.096591 |
40002:426 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1 | 5.623719 |
40002:426 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)ccc1CS(C)(=O)=O | 5.680412 |
40002:426 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1)c1ccc2c(c1)OCCO2 | 6.073146 |
40002:426 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C(C)C)nn1 | 5.650969 |
40002:426 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)c1C | 5.415407 |
40002:426 | 66,021 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)ncnc21 | 5.168653 |
40002:426 | 66,029 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)ncnc21 | 5.503379 |
40002:426 | 66,039 | CC(C)n1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)ncnc21 | 4.963823 |
40002:426 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C(C)C)nn2)CC1 | 6.011338 |
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