mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1306 | 65,807 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.88181 |
40002:1306 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(C)ccnc3C)nn2)C(C)C)cc1 | 5.411207 |
40002:1306 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2c(C)ccnc2C)nn1)COC | 5.678738 |
40002:1306 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c(C)ccnc2C)nn1)C1CCOCC1 | 5.580005 |
40002:1306 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2c(C)ccnc2C)nn1 | 5.356478 |
40002:1306 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3c(C)ccnc3C)nn2)c1 | 5.513009 |
40002:1306 | 65,841 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 6.115616 |
40002:1306 | 65,842 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 6.215485 |
40002:1306 | 65,843 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 6.189322 |
40002:1306 | 65,849 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 6.11845 |
40002:1306 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4c(C)ccnc4C)nn3)C2)cc1 | 6.206412 |
40002:1306 | 65,855 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 6.355278 |
40002:1306 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2c(C)ccnc2C)nn1 | 5.30814 |
40002:1306 | 65,860 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.693747 |
40002:1306 | 65,863 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 5.217084 |
40002:1306 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4c(C)ccnc4C)nn3)COC2)c(C)c1 | 6.388218 |
40002:1306 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(C)ccnc2C)nn1)C(C)(C)C | 5.439672 |
40002:1306 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2c(C)ccnc2C)nn1 | 5.625674 |
40002:1306 | 65,872 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.659735 |
40002:1306 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2c(C)ccnc2C)nn1 | 5.365107 |
40002:1306 | 65,888 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.625571 |
40002:1306 | 65,891 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 6.084544 |
40002:1306 | 65,892 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.674253 |
40002:1306 | 65,905 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.557349 |
40002:1306 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3c(C)ccnc3C)nn2)CCC1 | 6.074634 |
40002:1306 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c(C)ccnc2C)nn1 | 4.67571 |
40002:1306 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3c(C)ccnc3C)nn2)c1 | 5.944258 |
40002:1306 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4c(C)ccnc4C)nn3)CC2)cc1 | 5.207239 |
40002:1306 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3c(C)ccnc3C)nn1)CC(C)(C)O2 | 6.432269 |
40002:1306 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3c(C)ccnc3C)nn2)(OC2CCC2)CC1 | 5.905531 |
40002:1306 | 65,938 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.303569 |
40002:1306 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(C)ccnc3C)nn2)C2CCCCC2)c1 | 5.742228 |
40002:1306 | 65,942 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 6.479606 |
40002:1306 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2c(C)ccnc2C)nn1 | 5.298699 |
40002:1306 | 65,952 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.597851 |
40002:1306 | 65,953 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 6.427093 |
40002:1306 | 65,960 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.834143 |
40002:1306 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3c(C)ccnc3C)nn2)c1 | 5.786418 |
40002:1306 | 65,981 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 6.195751 |
40002:1306 | 65,984 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.724784 |
40002:1306 | 65,986 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.664058 |
40002:1306 | 66,002 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.497834 |
40002:1306 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3c(C)ccnc3C)nn2)ccc1CS(C)(=O)=O | 5.897175 |
40002:1306 | 66,005 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 6.702581 |
40002:1306 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2c(C)ccnc2C)nn1 | 5.691987 |
40002:1306 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3c(C)ccnc3C)nn2)c1C | 5.426298 |
40002:1306 | 66,021 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.593729 |
40002:1306 | 66,029 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.874511 |
40002:1306 | 66,039 | Cc1ccnc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.657002 |
40002:1306 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3c(C)ccnc3C)nn2)CC1 | 6.199705 |
40002:1332 | 65,807 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cn1 | 5.294038 |
40002:1332 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)nc3)nn2)C(C)C)cc1 | 5.350205 |
40002:1332 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C)nc2)nn1)COC | 5.526989 |
40002:1332 | 65,828 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)cn1 | 5.809403 |
40002:1332 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnc(C)nc2)nn1 | 5.129441 |
40002:1332 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)nc3)nn2)c1 | 5.37562 |
40002:1332 | 65,841 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)cn1 | 5.807223 |
40002:1332 | 65,842 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cn1 | 5.654703 |
40002:1332 | 65,843 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cn1 | 5.777778 |
40002:1332 | 65,849 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cn1 | 5.71441 |
40002:1332 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnc(C)nc4)nn3)C2)cc1 | 6.326071 |
40002:1332 | 65,855 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cn1 | 5.86432 |
40002:1332 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnc(C)nc2)nn1 | 5.156678 |
40002:1332 | 65,860 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)cn1 | 5.24999 |
40002:1332 | 65,863 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cn1 | 4.92032 |
40002:1332 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnc(C)nc4)nn3)COC2)c(C)c1 | 6.440047 |
40002:1332 | 65,867 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)cn1 | 6.01677 |
40002:1332 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnc(C)nc2)nn1 | 5.382461 |
40002:1332 | 65,872 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)cn1 | 5.296996 |
40002:1332 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnc(C)nc2)nn1 | 5.303157 |
40002:1332 | 65,888 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)cn1 | 5.156051 |
40002:1332 | 65,891 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cn1 | 5.634691 |
40002:1332 | 65,892 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cn1 | 4.976599 |
40002:1332 | 65,905 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cn1 | 6.000044 |
40002:1332 | 65,917 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)cn1 | 6.300682 |
40002:1332 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C)nc2)nn1 | 4.580828 |
40002:1332 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnc(C)nc3)nn2)c1 | 5.944545 |
40002:1332 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnc(C)nc4)nn3)CC2)cc1 | 5.284985 |
40002:1332 | 65,931 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)cn1 | 6.5616 |
40002:1332 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnc(C)nc3)nn2)(OC2CCC2)CC1 | 5.934464 |
40002:1332 | 65,938 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cn1 | 4.748176 |
40002:1332 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)nc3)nn2)C2CCCCC2)c1 | 5.786373 |
40002:1332 | 65,942 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)cn1 | 6.025267 |
40002:1332 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C)nc2)nn1 | 5.043167 |
40002:1332 | 65,952 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cn1 | 4.761363 |
40002:1332 | 65,953 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)cn1 | 5.929736 |
40002:1332 | 65,960 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)cn1 | 5.253252 |
40002:1332 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)nc3)nn2)c1 | 5.736184 |
40002:1332 | 65,981 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)cn1 | 5.867677 |
40002:1332 | 65,984 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)cn1 | 5.143489 |
40002:1332 | 65,986 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)cn1 | 6.256791 |
40002:1332 | 66,002 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)cn1 | 5.049089 |
40002:1332 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)nc3)nn2)ccc1CS(C)(=O)=O | 5.760699 |
40002:1332 | 66,005 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)cn1 | 6.066181 |
40002:1332 | 66,010 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)cn1 | 5.585994 |
40002:1332 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)nc3)nn2)c1C | 5.300891 |
40002:1332 | 66,021 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)cn1 | 5.060216 |
40002:1332 | 66,029 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cn1 | 5.396641 |
40002:1332 | 66,039 | Cc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cn1 | 4.993467 |
40002:1332 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)nc3)nn2)CC1 | 6.181595 |
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