mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1174 | 65,807 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)cn2c1 | 5.371889 |
40002:1174 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn4cc(C)ccc4n3)nn2)C(C)C)cc1 | 5.790267 |
40002:1174 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cn3cc(C)ccc3n2)nn1)COC | 5.949203 |
40002:1174 | 65,828 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](c4sccc4C)C4CCOCC4)nn3)cn2c1 | 5.963687 |
40002:1174 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cn3cc(C)ccc3n2)nn1 | 5.53732 |
40002:1174 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cn4cc(C)ccc4n3)nn2)c1 | 5.390344 |
40002:1174 | 65,841 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](C)C4COc5ccccc5C4)nn3)cn2c1 | 5.834505 |
40002:1174 | 65,842 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)cn2c1 | 5.742633 |
40002:1174 | 65,843 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)cn2c1 | 5.950436 |
40002:1174 | 65,849 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)cn2c1 | 5.788638 |
40002:1174 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cn5cc(C)ccc5n4)nn3)C2)cc1 | 6.633598 |
40002:1174 | 65,855 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)cn2c1 | 5.930021 |
40002:1174 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cn3cc(C)ccc3n2)nn1 | 5.238199 |
40002:1174 | 65,860 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)cn2c1 | 5.387024 |
40002:1174 | 65,863 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)cn2c1 | 5.019938 |
40002:1174 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cn5cc(C)ccc5n4)nn3)COC2)c(C)c1 | 6.667299 |
40002:1174 | 65,867 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4sccc4C)C(C)(C)C)nn3)cn2c1 | 6.137364 |
40002:1174 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cn3cc(C)ccc3n2)nn1 | 5.783803 |
40002:1174 | 65,872 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCc4ccccc4CC(C)C)nn3)cn2c1 | 5.572412 |
40002:1174 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cn3cc(C)ccc3n2)nn1 | 5.515166 |
40002:1174 | 65,888 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)cn2c1 | 5.211553 |
40002:1174 | 65,891 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)cn2c1 | 5.768057 |
40002:1174 | 65,892 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)cn2c1 | 4.970375 |
40002:1174 | 65,905 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)cn2c1 | 6.103255 |
40002:1174 | 65,917 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(c5ccc(C(C)(C)C)cc5C)CCC4)nn3)cn2c1 | 6.422702 |
40002:1174 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn3cc(C)ccc3n2)nn1 | 4.785545 |
40002:1174 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cn4cc(C)ccc4n3)nn2)c1 | 6.130291 |
40002:1174 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cn5cc(C)ccc5n4)nn3)CC2)cc1 | 5.363169 |
40002:1174 | 65,931 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCC(C)c4cc5c(cc4C)OC(C)(C)C5)nn3)cn2c1 | 6.709115 |
40002:1174 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cn4cc(C)ccc4n3)nn2)(OC2CCC2)CC1 | 6.069093 |
40002:1174 | 65,938 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)cn2c1 | 4.848044 |
40002:1174 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn4cc(C)ccc4n3)nn2)C2CCCCC2)c1 | 5.970892 |
40002:1174 | 65,942 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NC(Cc4ccsc4)C4CCC(C)CC4)nn3)cn2c1 | 6.030095 |
40002:1174 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cn3cc(C)ccc3n2)nn1 | 5.391477 |
40002:1174 | 65,952 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)cn2c1 | 4.835665 |
40002:1174 | 65,953 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](CC(C)C)c4csc5ccccc45)nn3)cn2c1 | 6.146708 |
40002:1174 | 65,960 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CCC(C)C)CCCOC4)nn3)cn2c1 | 5.386021 |
40002:1174 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cn4cc(C)ccc4n3)nn2)c1 | 5.916651 |
40002:1174 | 65,981 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)cn2c1 | 6.236674 |
40002:1174 | 65,984 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCCc4ccc(OC(C)C)cc4)nn3)cn2c1 | 5.420833 |
40002:1174 | 65,986 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)cn2c1 | 6.341977 |
40002:1174 | 66,002 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CCCOC4C(C)C)nn3)cn2c1 | 5.106369 |
40002:1174 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cn4cc(C)ccc4n3)nn2)ccc1CS(C)(=O)=O | 5.737727 |
40002:1174 | 66,005 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](CC(C)C)c4ccc5c(c4)OCCO5)nn3)cn2c1 | 6.427196 |
40002:1174 | 66,010 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5c(C)ccc(C)c54)nn3)cn2c1 | 5.825081 |
40002:1174 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cn4cc(C)ccc4n3)nn2)c1C | 5.472286 |
40002:1174 | 66,021 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)cn2c1 | 5.193526 |
40002:1174 | 66,029 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)cn2c1 | 5.437254 |
40002:1174 | 66,039 | Cc1ccc2nc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)cn2c1 | 5.076416 |
40002:1174 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cn4cc(C)ccc4n3)nn2)CC1 | 6.437547 |
40002:1179 | 65,807 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.445002 |
40002:1179 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)C(C)C)cc1 | 5.271322 |
40002:1179 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1)COC | 5.698791 |
40002:1179 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1)C1CCOCC1 | 5.539525 |
40002:1179 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1 | 5.308753 |
40002:1179 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)c1 | 4.706823 |
40002:1179 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1)C1COc2ccccc2C1 | 5.493978 |
40002:1179 | 65,842 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.72201 |
40002:1179 | 65,843 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 6.13769 |
40002:1179 | 65,849 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.746321 |
40002:1179 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cccn4C)nn3)C2)cc1 | 6.204372 |
40002:1179 | 65,855 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.928036 |
40002:1179 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1 | 5.128201 |
40002:1179 | 65,860 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.792096 |
40002:1179 | 65,863 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.710655 |
40002:1179 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cccn4C)nn3)COC2)c(C)c1 | 6.511579 |
40002:1179 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1)C(C)(C)C | 5.508498 |
40002:1179 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1 | 5.452614 |
40002:1179 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1 | 5.516394 |
40002:1179 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1 | 5.032982 |
40002:1179 | 65,888 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.287214 |
40002:1179 | 65,891 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.713302 |
40002:1179 | 65,892 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.217532 |
40002:1179 | 65,905 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.249276 |
40002:1179 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)CCC1 | 6.143336 |
40002:1179 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1 | 4.143098 |
40002:1179 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)c1 | 5.894114 |
40002:1179 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cccn4C)nn3)CC2)cc1 | 4.726911 |
40002:1179 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cccn3C)nn1)CC(C)(C)O2 | 6.466624 |
40002:1179 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)(OC2CCC2)CC1 | 6.076041 |
40002:1179 | 65,938 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.145469 |
40002:1179 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)C2CCCCC2)c1 | 5.532229 |
40002:1179 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)CC1 | 6.00866 |
40002:1179 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1 | 4.99423 |
40002:1179 | 65,952 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.062089 |
40002:1179 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1)c1csc2ccccc12 | 5.90183 |
40002:1179 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)CCCOC1 | 5.946852 |
40002:1179 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)c1 | 5.608673 |
40002:1179 | 65,981 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.745443 |
40002:1179 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)cc1 | 5.474056 |
40002:1179 | 65,986 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.735707 |
40002:1179 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1 | 5.853622 |
40002:1179 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)ccc1CS(C)(=O)=O | 5.451724 |
40002:1179 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1)c1ccc2c(c1)OCCO2 | 6.209699 |
40002:1179 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cccn2C)nn1 | 5.551649 |
40002:1179 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)c1C | 5.125608 |
40002:1179 | 66,021 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.365472 |
40002:1179 | 66,029 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.278599 |
40002:1179 | 66,039 | Cn1cccc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.518364 |
40002:1179 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cccn3C)nn2)CC1 | 6.317164 |
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