mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1881 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.696476 |
40002:1881 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)C(C)C)cc1 | 5.806246 |
40002:1881 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1)COC | 6.0296 |
40002:1881 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1)C1CCOCC1 | 5.631789 |
40002:1881 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.541779 |
40002:1881 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)c1 | 5.559988 |
40002:1881 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1)C1COc2ccccc2C1 | 5.698413 |
40002:1881 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.897854 |
40002:1881 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 6.327441 |
40002:1881 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 6.14375 |
40002:1881 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnc5scnc5c4)nn3)C2)cc1 | 6.501485 |
40002:1881 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 6.30653 |
40002:1881 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.161267 |
40002:1881 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)CCCC1(F)F | 5.538148 |
40002:1881 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.45739 |
40002:1881 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnc5scnc5c4)nn3)COC2)c(C)c1 | 6.545537 |
40002:1881 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1)C(C)(C)C | 5.965996 |
40002:1881 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.554377 |
40002:1881 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.843335 |
40002:1881 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.406014 |
40002:1881 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cnc4scnc4c3)nn1)CO2 | 5.521408 |
40002:1881 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.836701 |
40002:1881 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.778603 |
40002:1881 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 6.428317 |
40002:1881 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)CCC1 | 6.488589 |
40002:1881 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 4.798725 |
40002:1881 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)c1 | 6.042832 |
40002:1881 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnc5scnc5c4)nn3)CC2)cc1 | 5.466583 |
40002:1881 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cnc4scnc4c3)nn1)CC(C)(C)O2 | 6.715495 |
40002:1881 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)(OC2CCC2)CC1 | 6.154177 |
40002:1881 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 4.976524 |
40002:1881 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)C2CCCCC2)c1 | 5.928431 |
40002:1881 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)CC1 | 6.218679 |
40002:1881 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.398095 |
40002:1881 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.164571 |
40002:1881 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1)c1csc2ccccc12 | 6.243393 |
40002:1881 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)CCCOC1 | 6.181975 |
40002:1881 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)c1 | 6.031508 |
40002:1881 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)cc1 | 5.967044 |
40002:1881 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)cc1 | 5.847793 |
40002:1881 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 6.75682 |
40002:1881 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 6.006469 |
40002:1881 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)ccc1CS(C)(=O)=O | 5.690667 |
40002:1881 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1)c1ccc2c(c1)OCCO2 | 6.490413 |
40002:1881 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.732263 |
40002:1881 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)c1C | 5.429658 |
40002:1881 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)CCCC1 | 5.284669 |
40002:1881 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.891208 |
40002:1881 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cnc3scnc3c2)nn1 | 5.595739 |
40002:1881 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnc4scnc4c3)nn2)CC1 | 6.342231 |
40002:1887 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.500597 |
40002:1887 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)C(C)C)cc1 | 5.723373 |
40002:1887 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1)COC | 5.938385 |
40002:1887 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1)C1CCOCC1 | 5.62064 |
40002:1887 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.45467 |
40002:1887 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)c1 | 5.369288 |
40002:1887 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1)C1COc2ccccc2C1 | 5.739261 |
40002:1887 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.68227 |
40002:1887 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 6.239136 |
40002:1887 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.947805 |
40002:1887 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cncc5nccn45)nn3)C2)cc1 | 6.523335 |
40002:1887 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 6.144743 |
40002:1887 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.158816 |
40002:1887 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)CCCC1(F)F | 5.443853 |
40002:1887 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.236516 |
40002:1887 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cncc5nccn45)nn3)COC2)c(C)c1 | 6.610544 |
40002:1887 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1)C(C)(C)C | 6.017599 |
40002:1887 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.589426 |
40002:1887 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.718128 |
40002:1887 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.460167 |
40002:1887 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cncc4nccn34)nn1)CO2 | 5.71523 |
40002:1887 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.82175 |
40002:1887 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.419424 |
40002:1887 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 6.369904 |
40002:1887 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)CCC1 | 6.523189 |
40002:1887 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 4.766855 |
40002:1887 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)c1 | 6.021135 |
40002:1887 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cncc5nccn45)nn3)CC2)cc1 | 5.461013 |
40002:1887 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cncc4nccn34)nn1)CC(C)(C)O2 | 6.694309 |
40002:1887 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)(OC2CCC2)CC1 | 5.928186 |
40002:1887 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.105598 |
40002:1887 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)C2CCCCC2)c1 | 5.907507 |
40002:1887 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)CC1 | 6.226049 |
40002:1887 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.242824 |
40002:1887 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 4.939734 |
40002:1887 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1)c1csc2ccccc12 | 6.261354 |
40002:1887 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)CCCOC1 | 5.939799 |
40002:1887 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)c1 | 5.903969 |
40002:1887 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)cc1 | 5.877592 |
40002:1887 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)cc1 | 5.817253 |
40002:1887 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 6.743959 |
40002:1887 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.911546 |
40002:1887 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)ccc1CS(C)(=O)=O | 5.737766 |
40002:1887 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1)c1ccc2c(c1)OCCO2 | 6.488648 |
40002:1887 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.745379 |
40002:1887 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)c1C | 5.380936 |
40002:1887 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)CCCC1 | 5.389086 |
40002:1887 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.728295 |
40002:1887 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cncc3nccn23)nn1 | 5.392384 |
40002:1887 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cncc4nccn34)nn2)CC1 | 6.46021 |
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