mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1858 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 5.797269 |
40002:1858 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)C(C)C)cc1 | 5.874954 |
40002:1858 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1)COC | 6.092148 |
40002:1858 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1)C1CCOCC1 | 5.910653 |
40002:1858 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 5.660972 |
40002:1858 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)c1 | 5.541347 |
40002:1858 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1)C1COc2ccccc2C1 | 5.968322 |
40002:1858 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 6.031429 |
40002:1858 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 6.61919 |
40002:1858 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 6.270939 |
40002:1858 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnc5cccnc5c4)nn3)C2)cc1 | 6.723171 |
40002:1858 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 6.243964 |
40002:1858 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 5.291532 |
40002:1858 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)CCCC1(F)F | 5.839466 |
40002:1858 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 5.439234 |
40002:1858 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnc5cccnc5c4)nn3)COC2)c(C)c1 | 6.768119 |
40002:1858 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1)C(C)(C)C | 5.974597 |
40002:1858 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 5.575714 |
40002:1858 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 5.995523 |
40002:1858 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 5.623908 |
40002:1858 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cnc4cccnc4c3)nn1)CO2 | 5.733312 |
40002:1858 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 6.030237 |
40002:1858 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 6.021355 |
40002:1858 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 6.689859 |
40002:1858 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)CCC1 | 6.450775 |
40002:1858 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 4.744593 |
40002:1858 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)c1 | 6.298475 |
40002:1858 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnc5cccnc5c4)nn3)CC2)cc1 | 5.536922 |
40002:1858 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cnc4cccnc4c3)nn1)CC(C)(C)O2 | 6.77202 |
40002:1858 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)(OC2CCC2)CC1 | 6.357847 |
40002:1858 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 5.369134 |
40002:1858 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)C2CCCCC2)c1 | 6.046045 |
40002:1858 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)CC1 | 6.449919 |
40002:1858 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 5.412633 |
40002:1858 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 5.417259 |
40002:1858 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1)c1csc2ccccc12 | 6.463683 |
40002:1858 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)CCCOC1 | 6.44634 |
40002:1858 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)c1 | 6.14684 |
40002:1858 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)cc1 | 6.024728 |
40002:1858 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)cc1 | 5.982951 |
40002:1858 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 6.990063 |
40002:1858 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 6.436269 |
40002:1858 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)ccc1CS(C)(=O)=O | 5.781589 |
40002:1858 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1)c1ccc2c(c1)OCCO2 | 6.85428 |
40002:1858 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 6.012766 |
40002:1858 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)c1C | 5.492643 |
40002:1858 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)CCCC1 | 5.686748 |
40002:1858 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 5.901062 |
40002:1858 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cnc3cccnc3c2)nn1 | 5.871145 |
40002:1858 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnc4cccnc4c3)nn2)CC1 | 6.558769 |
40002:1872 | 65,807 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.155353 |
40002:1872 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)C(C)C)cc1 | 5.196725 |
40002:1872 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1)COC | 5.133175 |
40002:1872 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1)C1CCOCC1 | 5.531415 |
40002:1872 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1 | 5.187411 |
40002:1872 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)c1 | 5.489904 |
40002:1872 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1)C1COc2ccccc2C1 | 5.56343 |
40002:1872 | 65,842 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.498921 |
40002:1872 | 65,843 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.512584 |
40002:1872 | 65,849 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.436925 |
40002:1872 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(C)c4ccc(F)cc4)nn3)C2)cc1 | 5.917178 |
40002:1872 | 65,855 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.231849 |
40002:1872 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1 | 4.842121 |
40002:1872 | 65,860 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.696717 |
40002:1872 | 65,863 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.838146 |
40002:1872 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)(C)c4ccc(F)cc4)nn3)COC2)c(C)c1 | 6.248795 |
40002:1872 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1)C(C)(C)C | 5.113563 |
40002:1872 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1 | 5.452558 |
40002:1872 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1 | 5.232478 |
40002:1872 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1 | 5.484207 |
40002:1872 | 65,888 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.211273 |
40002:1872 | 65,891 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.683552 |
40002:1872 | 65,892 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.033058 |
40002:1872 | 65,905 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.783289 |
40002:1872 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)CCC1 | 5.566292 |
40002:1872 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1 | 4.927558 |
40002:1872 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)c1 | 5.807917 |
40002:1872 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)(C)c4ccc(F)cc4)nn3)CC2)cc1 | 5.175325 |
40002:1872 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)c3ccc(F)cc3)nn1)CC(C)(C)O2 | 5.973994 |
40002:1872 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)(OC2CCC2)CC1 | 5.507913 |
40002:1872 | 65,938 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.129354 |
40002:1872 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)C2CCCCC2)c1 | 5.480358 |
40002:1872 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)CC1 | 5.809423 |
40002:1872 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1 | 5.042419 |
40002:1872 | 65,952 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.325546 |
40002:1872 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1)c1csc2ccccc12 | 5.63253 |
40002:1872 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)CCCOC1 | 5.273558 |
40002:1872 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)c1 | 5.343545 |
40002:1872 | 65,981 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.516119 |
40002:1872 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)cc1 | 5.424739 |
40002:1872 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1 | 5.662998 |
40002:1872 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1 | 5.486016 |
40002:1872 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)ccc1CS(C)(=O)=O | 5.678315 |
40002:1872 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1)c1ccc2c(c1)OCCO2 | 5.685892 |
40002:1872 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)(C)c2ccc(F)cc2)nn1 | 5.587038 |
40002:1872 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)c1C | 5.171509 |
40002:1872 | 66,021 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.74864 |
40002:1872 | 66,029 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.434487 |
40002:1872 | 66,039 | CC(C)(c1ccc(F)cc1)c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.167413 |
40002:1872 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)c3ccc(F)cc3)nn2)CC1 | 5.798598 |
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