mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:56 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.035873 |
40002:56 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)C(C)C)cc1 | 5.50119 |
40002:56 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1)COC | 5.184058 |
40002:56 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1)C1CCOCC1 | 5.134278 |
40002:56 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.072324 |
40002:56 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)c1 | 5.257078 |
40002:56 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1)C1COc2ccccc2C1 | 5.200985 |
40002:56 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.326541 |
40002:56 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.269503 |
40002:56 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.007802 |
40002:56 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4sc(N5CCCC5)nc4C(F)(F)F)nn3)C2)cc1 | 5.655612 |
40002:56 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.30633 |
40002:56 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 4.922764 |
40002:56 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)CCCC1(F)F | 5.058343 |
40002:56 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 4.966284 |
40002:56 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4sc(N5CCCC5)nc4C(F)(F)F)nn3)COC2)c(C)c1 | 6.074021 |
40002:56 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1)C(C)(C)C | 5.415493 |
40002:56 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.511447 |
40002:56 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.278503 |
40002:56 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.074626 |
40002:56 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn1)CO2 | 4.841671 |
40002:56 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.077069 |
40002:56 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.054713 |
40002:56 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.216656 |
40002:56 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)CCC1 | 5.627808 |
40002:56 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.144666 |
40002:56 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)c1 | 5.481414 |
40002:56 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4sc(N5CCCC5)nc4C(F)(F)F)nn3)CC2)cc1 | 5.045291 |
40002:56 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn1)CC(C)(C)O2 | 6.011391 |
40002:56 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.579429 |
40002:56 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 4.413373 |
40002:56 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)C2CCCCC2)c1 | 5.239449 |
40002:56 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)CC1 | 5.533279 |
40002:56 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.131033 |
40002:56 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 4.685684 |
40002:56 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1)c1csc2ccccc12 | 5.513109 |
40002:56 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)CCCOC1 | 5.27849 |
40002:56 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)c1 | 5.182267 |
40002:56 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)cc1 | 5.274597 |
40002:56 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)cc1 | 5.501292 |
40002:56 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.370187 |
40002:56 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.336839 |
40002:56 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.076881 |
40002:56 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.55531 |
40002:56 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.324361 |
40002:56 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)c1C | 5.184771 |
40002:56 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)CCCC1 | 4.594583 |
40002:56 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 5.275186 |
40002:56 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2sc(N3CCCC3)nc2C(F)(F)F)nn1 | 4.754989 |
40002:56 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3sc(N4CCCC4)nc3C(F)(F)F)nn2)CC1 | 5.341258 |
40002:57 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.023895 |
40002:57 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)C(C)C)cc1 | 5.27287 |
40002:57 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1)COC | 5.418206 |
40002:57 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1)C1CCOCC1 | 5.156547 |
40002:57 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.207096 |
40002:57 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)c1 | 5.005134 |
40002:57 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1)C1COc2ccccc2C1 | 5.09279 |
40002:57 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.082679 |
40002:57 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.034433 |
40002:57 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 4.874697 |
40002:57 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4nc(C(F)(F)F)cs4)nn3)C2)cc1 | 5.756067 |
40002:57 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.293745 |
40002:57 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.113123 |
40002:57 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)CCCC1(F)F | 5.340666 |
40002:57 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 4.843107 |
40002:57 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4nc(C(F)(F)F)cs4)nn3)COC2)c(C)c1 | 6.276318 |
40002:57 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1)C(C)(C)C | 5.399202 |
40002:57 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.651998 |
40002:57 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.121845 |
40002:57 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.232514 |
40002:57 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3nc(C(F)(F)F)cs3)nn1)CO2 | 5.170594 |
40002:57 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.099885 |
40002:57 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 4.94353 |
40002:57 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.080123 |
40002:57 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)CCC1 | 5.867916 |
40002:57 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 4.957062 |
40002:57 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)c1 | 5.4704 |
40002:57 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4nc(C(F)(F)F)cs4)nn3)CC2)cc1 | 5.011605 |
40002:57 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3nc(C(F)(F)F)cs3)nn1)CC(C)(C)O2 | 6.173206 |
40002:57 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)(OC2CCC2)CC1 | 5.556979 |
40002:57 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 4.758135 |
40002:57 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)C2CCCCC2)c1 | 5.280064 |
40002:57 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)CC1 | 5.42382 |
40002:57 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.122397 |
40002:57 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 4.898455 |
40002:57 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1)c1csc2ccccc12 | 5.202846 |
40002:57 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)CCCOC1 | 5.301702 |
40002:57 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)c1 | 5.211475 |
40002:57 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)cc1 | 5.266061 |
40002:57 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)cc1 | 5.291761 |
40002:57 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.814845 |
40002:57 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.400433 |
40002:57 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)ccc1CS(C)(=O)=O | 5.525088 |
40002:57 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1)c1ccc2c(c1)OCCO2 | 5.509495 |
40002:57 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.472951 |
40002:57 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)c1C | 5.19207 |
40002:57 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)CCCC1 | 4.953515 |
40002:57 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 5.069328 |
40002:57 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2nc(C(F)(F)F)cs2)nn1 | 4.8613 |
40002:57 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3nc(C(F)(F)F)cs3)nn2)CC1 | 5.5315 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.