mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:16 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.234832 |
40002:16 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)C(C)C)cc1 | 5.663417 |
40002:16 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1)COC | 5.883693 |
40002:16 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1)C1CCOCC1 | 5.775307 |
40002:16 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.617341 |
40002:16 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)c1 | 5.330246 |
40002:16 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1)C1COc2ccccc2C1 | 5.669384 |
40002:16 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.59509 |
40002:16 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.7633 |
40002:16 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.46802 |
40002:16 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(C(F)F)cn4)nn3)C2)cc1 | 6.465155 |
40002:16 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.690314 |
40002:16 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.114657 |
40002:16 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)CCCC1(F)F | 5.798183 |
40002:16 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 4.986421 |
40002:16 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(C(F)F)cn4)nn3)COC2)c(C)c1 | 6.700535 |
40002:16 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1)C(C)(C)C | 5.584231 |
40002:16 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.921063 |
40002:16 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.647098 |
40002:16 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.43593 |
40002:16 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccc(C(F)F)cn3)nn1)CO2 | 5.561389 |
40002:16 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.522438 |
40002:16 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.534622 |
40002:16 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 6.008852 |
40002:16 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)CCC1 | 6.129278 |
40002:16 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 4.83761 |
40002:16 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)c1 | 6.051441 |
40002:16 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(C(F)F)cn4)nn3)CC2)cc1 | 5.183061 |
40002:16 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc(C(F)F)cn3)nn1)CC(C)(C)O2 | 6.615956 |
40002:16 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)(OC2CCC2)CC1 | 6.233677 |
40002:16 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.3775 |
40002:16 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)C2CCCCC2)c1 | 5.920335 |
40002:16 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)CC1 | 6.161681 |
40002:16 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.319752 |
40002:16 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 4.979629 |
40002:16 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1)c1csc2ccccc12 | 5.94663 |
40002:16 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)CCCOC1 | 6.081585 |
40002:16 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)c1 | 5.79866 |
40002:16 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)cc1 | 5.568259 |
40002:16 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)cc1 | 5.791396 |
40002:16 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 6.626455 |
40002:16 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 6.149327 |
40002:16 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)ccc1CS(C)(=O)=O | 5.558099 |
40002:16 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1)c1ccc2c(c1)OCCO2 | 6.27733 |
40002:16 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.859005 |
40002:16 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)c1C | 5.510238 |
40002:16 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)CCCC1 | 5.456959 |
40002:16 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.382104 |
40002:16 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)cn2)nn1 | 5.074589 |
40002:16 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)cn3)nn2)CC1 | 6.368503 |
40002:17 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.401742 |
40002:17 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)C(C)C)cc1 | 5.677731 |
40002:17 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1)COC | 5.817923 |
40002:17 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1)C1CCOCC1 | 5.755243 |
40002:17 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.425049 |
40002:17 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)c1 | 5.419161 |
40002:17 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1)C1COc2ccccc2C1 | 5.730106 |
40002:17 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.690262 |
40002:17 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.844533 |
40002:17 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.480223 |
40002:17 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cncc(C(F)F)c4)nn3)C2)cc1 | 6.395009 |
40002:17 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.683296 |
40002:17 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.010226 |
40002:17 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)CCCC1(F)F | 5.732997 |
40002:17 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 4.935749 |
40002:17 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cncc(C(F)F)c4)nn3)COC2)c(C)c1 | 6.636861 |
40002:17 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1)C(C)(C)C | 5.565388 |
40002:17 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.860423 |
40002:17 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.65116 |
40002:17 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.517663 |
40002:17 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cncc(C(F)F)c3)nn1)CO2 | 5.611936 |
40002:17 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.663527 |
40002:17 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.736589 |
40002:17 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 6.046102 |
40002:17 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)CCC1 | 6.052695 |
40002:17 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 4.828453 |
40002:17 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)c1 | 6.045722 |
40002:17 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cncc(C(F)F)c4)nn3)CC2)cc1 | 5.186103 |
40002:17 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cncc(C(F)F)c3)nn1)CC(C)(C)O2 | 6.505337 |
40002:17 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)(OC2CCC2)CC1 | 6.295929 |
40002:17 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.553571 |
40002:17 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)C2CCCCC2)c1 | 5.936847 |
40002:17 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)CC1 | 6.214941 |
40002:17 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.189424 |
40002:17 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.21227 |
40002:17 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1)c1csc2ccccc12 | 6.026075 |
40002:17 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)CCCOC1 | 6.117777 |
40002:17 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)c1 | 5.780513 |
40002:17 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)cc1 | 5.615199 |
40002:17 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)cc1 | 5.784379 |
40002:17 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 6.563898 |
40002:17 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 6.165303 |
40002:17 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)ccc1CS(C)(=O)=O | 5.576167 |
40002:17 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1)c1ccc2c(c1)OCCO2 | 6.323855 |
40002:17 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.878238 |
40002:17 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)c1C | 5.549341 |
40002:17 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)CCCC1 | 5.499919 |
40002:17 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.4999 |
40002:17 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cncc(C(F)F)c2)nn1 | 5.311745 |
40002:17 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cncc(C(F)F)c3)nn2)CC1 | 6.301172 |
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