mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:509 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.887855 |
40002:509 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)C(C)C)cc1 | 4.857623 |
40002:509 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1)COC | 5.131671 |
40002:509 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1)C1CCOCC1 | 4.908079 |
40002:509 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 5.033743 |
40002:509 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)c1 | 4.872274 |
40002:509 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1)C1COc2ccccc2C1 | 4.76274 |
40002:509 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.956303 |
40002:509 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.88854 |
40002:509 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.67115 |
40002:509 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4c(F)cccc4C(F)(F)F)nn3)C2)cc1 | 5.4809 |
40002:509 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 5.045747 |
40002:509 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.906387 |
40002:509 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)CCCC1(F)F | 5.259259 |
40002:509 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.65958 |
40002:509 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4c(F)cccc4C(F)(F)F)nn3)COC2)c(C)c1 | 6.129547 |
40002:509 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1)C(C)(C)C | 4.986723 |
40002:509 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 5.384222 |
40002:509 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.907845 |
40002:509 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.906689 |
40002:509 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3c(F)cccc3C(F)(F)F)nn1)CO2 | 4.81915 |
40002:509 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.879784 |
40002:509 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 5.190463 |
40002:509 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 5.025886 |
40002:509 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)CCC1 | 5.53711 |
40002:509 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.722567 |
40002:509 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)c1 | 5.114797 |
40002:509 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4c(F)cccc4C(F)(F)F)nn3)CC2)cc1 | 4.669037 |
40002:509 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3c(F)cccc3C(F)(F)F)nn1)CC(C)(C)O2 | 5.848246 |
40002:509 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.647634 |
40002:509 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 5.064085 |
40002:509 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)C2CCCCC2)c1 | 5.025768 |
40002:509 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)CC1 | 5.230361 |
40002:509 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.971971 |
40002:509 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.868598 |
40002:509 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1)c1csc2ccccc12 | 4.912419 |
40002:509 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)CCCOC1 | 5.286728 |
40002:509 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)c1 | 4.941997 |
40002:509 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)cc1 | 4.969864 |
40002:509 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)cc1 | 4.982379 |
40002:509 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 5.42072 |
40002:509 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 5.210967 |
40002:509 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.231823 |
40002:509 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.184514 |
40002:509 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 5.066669 |
40002:509 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)c1C | 4.896188 |
40002:509 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)CCCC1 | 5.077733 |
40002:509 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 4.824381 |
40002:509 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2c(F)cccc2C(F)(F)F)nn1 | 5.021417 |
40002:509 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cccc3C(F)(F)F)nn2)CC1 | 5.43648 |
40002:510 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 4.998789 |
40002:510 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)C(C)C)cc1 | 5.018084 |
40002:510 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1)COC | 5.338614 |
40002:510 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1)C1CCOCC1 | 5.037506 |
40002:510 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.112863 |
40002:510 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)c1 | 5.002945 |
40002:510 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1)C1COc2ccccc2C1 | 4.87427 |
40002:510 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.064375 |
40002:510 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.031369 |
40002:510 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 4.767632 |
40002:510 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(F)cc(C(F)(F)F)c4)nn3)C2)cc1 | 5.621976 |
40002:510 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.122161 |
40002:510 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.04373 |
40002:510 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)CCCC1(F)F | 5.43049 |
40002:510 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 4.620518 |
40002:510 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(F)cc(C(F)(F)F)c4)nn3)COC2)c(C)c1 | 6.273192 |
40002:510 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1)C(C)(C)C | 5.104065 |
40002:510 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.514711 |
40002:510 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 4.997075 |
40002:510 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.090441 |
40002:510 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cc(F)cc(C(F)(F)F)c3)nn1)CO2 | 5.06283 |
40002:510 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.004306 |
40002:510 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.370633 |
40002:510 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.187964 |
40002:510 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)CCC1 | 5.679094 |
40002:510 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 4.733425 |
40002:510 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)c1 | 5.248108 |
40002:510 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(F)cc(C(F)(F)F)c4)nn3)CC2)cc1 | 4.780929 |
40002:510 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cc(F)cc(C(F)(F)F)c3)nn1)CC(C)(C)O2 | 6.000577 |
40002:510 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)(OC2CCC2)CC1 | 5.827471 |
40002:510 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.177008 |
40002:510 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)C2CCCCC2)c1 | 5.17857 |
40002:510 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)CC1 | 5.360324 |
40002:510 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.077906 |
40002:510 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 4.950364 |
40002:510 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1)c1csc2ccccc12 | 5.043149 |
40002:510 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)CCCOC1 | 5.477762 |
40002:510 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)c1 | 5.038078 |
40002:510 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)cc1 | 5.16194 |
40002:510 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)cc1 | 5.120544 |
40002:510 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.767532 |
40002:510 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.387315 |
40002:510 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)ccc1CS(C)(=O)=O | 5.362415 |
40002:510 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1)c1ccc2c(c1)OCCO2 | 5.376885 |
40002:510 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.2775 |
40002:510 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)c1C | 5.036668 |
40002:510 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)CCCC1 | 5.301114 |
40002:510 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 4.963573 |
40002:510 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cc(F)cc(C(F)(F)F)c2)nn1 | 5.123758 |
40002:510 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)cc(C(F)(F)F)c3)nn2)CC1 | 5.593464 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.