mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1371 | 65,807 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c2ccccc21 | 5.237253 |
40002:1371 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)C(C)C)cc1 | 5.615053 |
40002:1371 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1)COC | 5.812443 |
40002:1371 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1)C1CCOCC1 | 5.781019 |
40002:1371 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1 | 5.493019 |
40002:1371 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)c1 | 5.42807 |
40002:1371 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1)C1COc2ccccc2C1 | 5.854377 |
40002:1371 | 65,842 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c2ccccc21 | 5.585699 |
40002:1371 | 65,843 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c2ccccc21 | 6.058769 |
40002:1371 | 65,849 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c2ccccc21 | 5.576837 |
40002:1371 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cn(C)c5ccccc45)nn3)C2)cc1 | 6.425679 |
40002:1371 | 65,855 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c2ccccc21 | 5.691923 |
40002:1371 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1 | 5.004537 |
40002:1371 | 65,860 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c2ccccc21 | 5.68839 |
40002:1371 | 65,863 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c2ccccc21 | 4.835245 |
40002:1371 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cn(C)c5ccccc45)nn3)COC2)c(C)c1 | 6.648229 |
40002:1371 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1)C(C)(C)C | 5.59824 |
40002:1371 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1 | 5.688204 |
40002:1371 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1 | 5.865538 |
40002:1371 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1 | 5.472322 |
40002:1371 | 65,888 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c2ccccc21 | 5.164457 |
40002:1371 | 65,891 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c2ccccc21 | 5.482931 |
40002:1371 | 65,892 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c2ccccc21 | 5.331253 |
40002:1371 | 65,905 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c2ccccc21 | 6.183178 |
40002:1371 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)CCC1 | 6.155684 |
40002:1371 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1 | 4.669407 |
40002:1371 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)c1 | 6.248852 |
40002:1371 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cn(C)c5ccccc45)nn3)CC2)cc1 | 5.325548 |
40002:1371 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cn(C)c4ccccc34)nn1)CC(C)(C)O2 | 6.506339 |
40002:1371 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)(OC2CCC2)CC1 | 6.235485 |
40002:1371 | 65,938 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c2ccccc21 | 5.110576 |
40002:1371 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)C2CCCCC2)c1 | 5.776638 |
40002:1371 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)CC1 | 6.291321 |
40002:1371 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1 | 5.216683 |
40002:1371 | 65,952 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c2ccccc21 | 5.048339 |
40002:1371 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1)c1csc2ccccc12 | 6.194607 |
40002:1371 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)CCCOC1 | 6.097218 |
40002:1371 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)c1 | 5.794997 |
40002:1371 | 65,981 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c2ccccc21 | 5.528111 |
40002:1371 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)cc1 | 5.852757 |
40002:1371 | 65,986 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c2ccccc21 | 6.59254 |
40002:1371 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1 | 6.119447 |
40002:1371 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)ccc1CS(C)(=O)=O | 5.611741 |
40002:1371 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1)c1ccc2c(c1)OCCO2 | 6.347709 |
40002:1371 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cn(C)c3ccccc23)nn1 | 5.846734 |
40002:1371 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)c1C | 5.374668 |
40002:1371 | 66,021 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c2ccccc21 | 5.430466 |
40002:1371 | 66,029 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c2ccccc21 | 5.286313 |
40002:1371 | 66,039 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c2ccccc21 | 5.553255 |
40002:1371 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cn(C)c4ccccc34)nn2)CC1 | 6.463123 |
40002:1375 | 65,807 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)CC1 | 5.964611 |
40002:1375 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)C(C)C)cc1 | 5.759556 |
40002:1375 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1)COC | 5.958343 |
40002:1375 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1)C1CCOCC1 | 6.086394 |
40002:1375 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1 | 5.710213 |
40002:1375 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)c1 | 5.859329 |
40002:1375 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1)C1COc2ccccc2C1 | 6.242621 |
40002:1375 | 65,842 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)CC1 | 6.10949 |
40002:1375 | 65,843 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)CC1 | 6.471269 |
40002:1375 | 65,849 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)CC1 | 6.175911 |
40002:1375 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccccc4C4(C)CC4)nn3)C2)cc1 | 6.343221 |
40002:1375 | 65,855 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)CC1 | 6.05595 |
40002:1375 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1 | 4.985078 |
40002:1375 | 65,860 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)CC1 | 5.702521 |
40002:1375 | 65,863 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)CC1 | 5.440188 |
40002:1375 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccccc4C4(C)CC4)nn3)COC2)c(C)c1 | 6.54712 |
40002:1375 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1)C(C)(C)C | 5.735147 |
40002:1375 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1 | 5.964374 |
40002:1375 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1 | 5.844715 |
40002:1375 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1 | 5.939231 |
40002:1375 | 65,888 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)CC1 | 5.562288 |
40002:1375 | 65,891 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)CC1 | 6.289772 |
40002:1375 | 65,892 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)CC1 | 5.647366 |
40002:1375 | 65,905 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)CC1 | 6.641195 |
40002:1375 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)CCC1 | 5.948528 |
40002:1375 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1 | 5.214973 |
40002:1375 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)c1 | 6.32281 |
40002:1375 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccccc4C4(C)CC4)nn3)CC2)cc1 | 5.646276 |
40002:1375 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccccc3C3(C)CC3)nn1)CC(C)(C)O2 | 6.314019 |
40002:1375 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)(OC2CCC2)CC1 | 6.202817 |
40002:1375 | 65,938 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CC1 | 5.491337 |
40002:1375 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)C2CCCCC2)c1 | 5.938566 |
40002:1375 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)CC1 | 6.376205 |
40002:1375 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1 | 5.415362 |
40002:1375 | 65,952 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)CC1 | 5.698884 |
40002:1375 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1)c1csc2ccccc12 | 6.333377 |
40002:1375 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)CCCOC1 | 6.190654 |
40002:1375 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)c1 | 6.055004 |
40002:1375 | 65,981 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)CC1 | 5.94194 |
40002:1375 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)cc1 | 6.084237 |
40002:1375 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1 | 6.43892 |
40002:1375 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1 | 6.189124 |
40002:1375 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)ccc1CS(C)(=O)=O | 6.249816 |
40002:1375 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1)c1ccc2c(c1)OCCO2 | 6.480449 |
40002:1375 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccccc2C2(C)CC2)nn1 | 6.243929 |
40002:1375 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)c1C | 5.848023 |
40002:1375 | 66,021 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)CC1 | 5.908176 |
40002:1375 | 66,029 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)CC1 | 6.075616 |
40002:1375 | 66,039 | CC1(c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)CC1 | 5.782941 |
40002:1375 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3C3(C)CC3)nn2)CC1 | 6.370164 |
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