mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:160 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.04728 |
40002:160 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)C(C)C)cc1 | 5.094713 |
40002:160 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1)COC | 5.335611 |
40002:160 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1)C1CCOCC1 | 5.178969 |
40002:160 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.164927 |
40002:160 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)c1 | 4.861174 |
40002:160 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1)C1COc2ccccc2C1 | 5.040562 |
40002:160 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.155957 |
40002:160 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.184299 |
40002:160 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 4.866128 |
40002:160 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4sccc4C(F)(F)F)nn3)C2)cc1 | 5.683619 |
40002:160 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.268221 |
40002:160 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 4.962456 |
40002:160 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)CCCC1(F)F | 5.460013 |
40002:160 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 4.680273 |
40002:160 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4sccc4C(F)(F)F)nn3)COC2)c(C)c1 | 6.325169 |
40002:160 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1)C(C)(C)C | 5.214805 |
40002:160 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.520504 |
40002:160 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.035552 |
40002:160 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.117602 |
40002:160 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3sccc3C(F)(F)F)nn1)CO2 | 5.024628 |
40002:160 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.154276 |
40002:160 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.278309 |
40002:160 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.293239 |
40002:160 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)CCC1 | 5.772303 |
40002:160 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 4.672756 |
40002:160 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)c1 | 5.413959 |
40002:160 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4sccc4C(F)(F)F)nn3)CC2)cc1 | 4.743786 |
40002:160 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3sccc3C(F)(F)F)nn1)CC(C)(C)O2 | 6.123684 |
40002:160 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.818914 |
40002:160 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.072093 |
40002:160 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)C2CCCCC2)c1 | 5.210376 |
40002:160 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)CC1 | 5.432939 |
40002:160 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.12629 |
40002:160 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.05126 |
40002:160 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1)c1csc2ccccc12 | 5.178549 |
40002:160 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)CCCOC1 | 5.47261 |
40002:160 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)c1 | 5.053192 |
40002:160 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)cc1 | 5.18521 |
40002:160 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)cc1 | 5.152802 |
40002:160 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.896001 |
40002:160 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.450094 |
40002:160 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.36457 |
40002:160 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.549938 |
40002:160 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.434792 |
40002:160 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)c1C | 5.074114 |
40002:160 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)CCCC1 | 5.236687 |
40002:160 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.057716 |
40002:160 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2sccc2C(F)(F)F)nn1 | 5.184224 |
40002:160 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3sccc3C(F)(F)F)nn2)CC1 | 5.64956 |
40002:162 | 65,807 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1 | 5.99777 |
40002:162 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)C(C)C)cc1 | 5.792512 |
40002:162 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1)COC | 5.654503 |
40002:162 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1)C1CCOCC1 | 6.122142 |
40002:162 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1 | 5.77243 |
40002:162 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)c1 | 6.188775 |
40002:162 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1)C1COc2ccccc2C1 | 6.024734 |
40002:162 | 65,842 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1 | 6.14252 |
40002:162 | 65,843 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1 | 5.996425 |
40002:162 | 65,849 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1 | 6.256538 |
40002:162 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C(C)(C)C)ccc4C(C)(C)C)nn3)C2)cc1 | 6.209607 |
40002:162 | 65,855 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1 | 5.916107 |
40002:162 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1 | 5.197779 |
40002:162 | 65,860 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1 | 6.109661 |
40002:162 | 65,863 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1 | 5.537253 |
40002:162 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C(C)(C)C)ccc4C(C)(C)C)nn3)COC2)c(C)c1 | 6.491762 |
40002:162 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1)C(C)(C)C | 5.868351 |
40002:162 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1 | 6.071118 |
40002:162 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1 | 5.787416 |
40002:162 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1 | 6.189971 |
40002:162 | 65,888 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1 | 5.675538 |
40002:162 | 65,891 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1 | 6.264545 |
40002:162 | 65,892 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1 | 5.578195 |
40002:162 | 65,905 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1 | 6.326444 |
40002:162 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)CCC1 | 5.647196 |
40002:162 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1 | 5.68706 |
40002:162 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)c1 | 6.259134 |
40002:162 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C(C)(C)C)ccc4C(C)(C)C)nn3)CC2)cc1 | 5.852686 |
40002:162 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn1)CC(C)(C)O2 | 6.208112 |
40002:162 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)(OC2CCC2)CC1 | 6.008781 |
40002:162 | 65,938 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1 | 5.946781 |
40002:162 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)C2CCCCC2)c1 | 5.889905 |
40002:162 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)CC1 | 6.348969 |
40002:162 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1 | 5.646313 |
40002:162 | 65,952 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1 | 6.194689 |
40002:162 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1)c1csc2ccccc12 | 6.196111 |
40002:162 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)CCCOC1 | 5.902764 |
40002:162 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)c1 | 5.916641 |
40002:162 | 65,981 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1 | 5.70229 |
40002:162 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)cc1 | 5.938421 |
40002:162 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1 | 5.953979 |
40002:162 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1 | 6.132148 |
40002:162 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)ccc1CS(C)(=O)=O | 6.427611 |
40002:162 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1)c1ccc2c(c1)OCCO2 | 6.165529 |
40002:162 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)nn1 | 6.138805 |
40002:162 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)c1C | 5.640115 |
40002:162 | 66,021 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1 | 6.252109 |
40002:162 | 66,029 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1 | 6.292863 |
40002:162 | 66,039 | CC(C)(C)c1ccc(C(C)(C)C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1 | 5.665195 |
40002:162 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)nn2)CC1 | 6.190954 |
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