mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1665 | 65,807 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.611136 |
40002:1665 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(C)cccc3C)nn2)C(C)C)cc1 | 5.203345 |
40002:1665 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2c(C)cccc2C)nn1)COC | 5.479857 |
40002:1665 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c(C)cccc2C)nn1)C1CCOCC1 | 5.452544 |
40002:1665 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2c(C)cccc2C)nn1 | 5.271009 |
40002:1665 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3c(C)cccc3C)nn2)c1 | 5.19312 |
40002:1665 | 65,841 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.814677 |
40002:1665 | 65,842 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 6.069646 |
40002:1665 | 65,843 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 6.118767 |
40002:1665 | 65,849 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.945468 |
40002:1665 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4c(C)cccc4C)nn3)C2)cc1 | 6.019563 |
40002:1665 | 65,855 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 6.101305 |
40002:1665 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2c(C)cccc2C)nn1 | 5.071492 |
40002:1665 | 65,860 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.790725 |
40002:1665 | 65,863 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.906335 |
40002:1665 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4c(C)cccc4C)nn3)COC2)c(C)c1 | 6.191981 |
40002:1665 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(C)cccc2C)nn1)C(C)(C)C | 5.130083 |
40002:1665 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2c(C)cccc2C)nn1 | 5.295201 |
40002:1665 | 65,872 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.486905 |
40002:1665 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2c(C)cccc2C)nn1 | 5.126156 |
40002:1665 | 65,888 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.554944 |
40002:1665 | 65,891 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.691265 |
40002:1665 | 65,892 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.605823 |
40002:1665 | 65,905 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.382511 |
40002:1665 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3c(C)cccc3C)nn2)CCC1 | 5.76497 |
40002:1665 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c(C)cccc2C)nn1 | 4.471607 |
40002:1665 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3c(C)cccc3C)nn2)c1 | 5.779443 |
40002:1665 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4c(C)cccc4C)nn3)CC2)cc1 | 4.874027 |
40002:1665 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3c(C)cccc3C)nn1)CC(C)(C)O2 | 6.129668 |
40002:1665 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3c(C)cccc3C)nn2)(OC2CCC2)CC1 | 5.867107 |
40002:1665 | 65,938 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.424548 |
40002:1665 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(C)cccc3C)nn2)C2CCCCC2)c1 | 5.508874 |
40002:1665 | 65,942 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 6.366308 |
40002:1665 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2c(C)cccc2C)nn1 | 5.120041 |
40002:1665 | 65,952 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.455242 |
40002:1665 | 65,953 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 6.278419 |
40002:1665 | 65,960 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.911871 |
40002:1665 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3c(C)cccc3C)nn2)c1 | 5.508545 |
40002:1665 | 65,981 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.914192 |
40002:1665 | 65,984 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.47921 |
40002:1665 | 65,986 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.849081 |
40002:1665 | 66,002 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.573304 |
40002:1665 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3c(C)cccc3C)nn2)ccc1CS(C)(=O)=O | 5.687936 |
40002:1665 | 66,005 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 6.686725 |
40002:1665 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2c(C)cccc2C)nn1 | 5.385379 |
40002:1665 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3c(C)cccc3C)nn2)c1C | 5.118033 |
40002:1665 | 66,021 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.843227 |
40002:1665 | 66,029 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.591448 |
40002:1665 | 66,039 | Cc1cccc(C)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.65386 |
40002:1665 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3c(C)cccc3C)nn2)CC1 | 6.078448 |
40002:1672 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 4.929196 |
40002:1672 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)C(C)C)cc1 | 5.024351 |
40002:1672 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1)COC | 5.368325 |
40002:1672 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1)C1CCOCC1 | 4.917494 |
40002:1672 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.16983 |
40002:1672 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)c1 | 5.019262 |
40002:1672 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1)C1COc2ccccc2C1 | 4.880666 |
40002:1672 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 4.964654 |
40002:1672 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.135222 |
40002:1672 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 4.895184 |
40002:1672 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(F)c(F)c(F)c4F)nn3)C2)cc1 | 5.424225 |
40002:1672 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.104703 |
40002:1672 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.028901 |
40002:1672 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)CCCC1(F)F | 5.285304 |
40002:1672 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 4.79395 |
40002:1672 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(F)c(F)c(F)c4F)nn3)COC2)c(C)c1 | 5.938956 |
40002:1672 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1)C(C)(C)C | 5.14147 |
40002:1672 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.393728 |
40002:1672 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.03841 |
40002:1672 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.026023 |
40002:1672 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cc(F)c(F)c(F)c3F)nn1)CO2 | 4.724881 |
40002:1672 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 4.933214 |
40002:1672 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.408794 |
40002:1672 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.213667 |
40002:1672 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)CCC1 | 5.597601 |
40002:1672 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 4.905757 |
40002:1672 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)c1 | 5.100226 |
40002:1672 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(F)c(F)c(F)c4F)nn3)CC2)cc1 | 4.743028 |
40002:1672 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cc(F)c(F)c(F)c3F)nn1)CC(C)(C)O2 | 5.884345 |
40002:1672 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)(OC2CCC2)CC1 | 5.670896 |
40002:1672 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.159541 |
40002:1672 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)C2CCCCC2)c1 | 5.15222 |
40002:1672 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)CC1 | 5.247814 |
40002:1672 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.076546 |
40002:1672 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 4.94492 |
40002:1672 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1)c1csc2ccccc12 | 4.817246 |
40002:1672 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)CCCOC1 | 5.330432 |
40002:1672 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)c1 | 4.959703 |
40002:1672 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)cc1 | 4.934782 |
40002:1672 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)cc1 | 5.085849 |
40002:1672 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.463868 |
40002:1672 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.279643 |
40002:1672 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)ccc1CS(C)(=O)=O | 5.396395 |
40002:1672 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1)c1ccc2c(c1)OCCO2 | 5.19849 |
40002:1672 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.218082 |
40002:1672 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)c1C | 4.975846 |
40002:1672 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)CCCC1 | 4.942989 |
40002:1672 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 4.892399 |
40002:1672 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cc(F)c(F)c(F)c2F)nn1 | 5.348546 |
40002:1672 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)c(F)c(F)c3F)nn2)CC1 | 5.481564 |
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