mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:465 | 65,807 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1 | 5.401797 |
40002:465 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)ccn3)nn2)C(C)C)cc1 | 5.492596 |
40002:465 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)ccn2)nn1)COC | 5.762746 |
40002:465 | 65,828 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)c1 | 5.772726 |
40002:465 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C)ccn2)nn1 | 5.332987 |
40002:465 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)ccn3)nn2)c1 | 5.121971 |
40002:465 | 65,841 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c1 | 5.704329 |
40002:465 | 65,842 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1 | 5.779952 |
40002:465 | 65,843 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1 | 5.853408 |
40002:465 | 65,849 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1 | 5.650084 |
40002:465 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C)ccn4)nn3)C2)cc1 | 6.551431 |
40002:465 | 65,855 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1 | 5.836659 |
40002:465 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)ccn2)nn1 | 5.269952 |
40002:465 | 65,860 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1 | 5.574129 |
40002:465 | 65,863 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1 | 4.800414 |
40002:465 | 65,866 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NC(C)C3(c4c(C)cc(C)cc4C)COC3)nn2)c1 | 6.255341 |
40002:465 | 65,867 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)c1 | 5.878716 |
40002:465 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)ccn2)nn1 | 5.380476 |
40002:465 | 65,872 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c1 | 5.391801 |
40002:465 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C)ccn2)nn1 | 5.243012 |
40002:465 | 65,888 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1 | 5.208941 |
40002:465 | 65,891 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1 | 5.573099 |
40002:465 | 65,892 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1 | 5.037745 |
40002:465 | 65,905 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1 | 6.067208 |
40002:465 | 65,917 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)c1 | 6.336133 |
40002:465 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)ccn2)nn1 | 4.377119 |
40002:465 | 65,919 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCCC3CC3c3cc(C)cs3)nn2)c1 | 6.241863 |
40002:465 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C)ccn4)nn3)CC2)cc1 | 5.013803 |
40002:465 | 65,931 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)c1 | 6.743599 |
40002:465 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C)ccn3)nn2)(OC2CCC2)CC1 | 6.073149 |
40002:465 | 65,938 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1 | 4.849577 |
40002:465 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)ccn3)nn2)C2CCCCC2)c1 | 5.818198 |
40002:465 | 65,942 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c1 | 6.057633 |
40002:465 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)ccn2)nn1 | 5.202282 |
40002:465 | 65,952 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1 | 4.762186 |
40002:465 | 65,953 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c1 | 6.098863 |
40002:465 | 65,960 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c1 | 5.616492 |
40002:465 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)ccn3)nn2)c1 | 5.769054 |
40002:465 | 65,981 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1 | 5.952303 |
40002:465 | 65,984 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c1 | 5.311834 |
40002:465 | 65,986 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c1 | 6.56164 |
40002:465 | 66,002 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c1 | 5.263661 |
40002:465 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)ccn3)nn2)ccc1CS(C)(=O)=O | 5.617963 |
40002:465 | 66,005 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c1 | 6.462893 |
40002:465 | 66,010 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c1 | 5.8351 |
40002:465 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C)ccn3)nn2)c1C | 5.166035 |
40002:465 | 66,021 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1 | 5.209692 |
40002:465 | 66,029 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1 | 5.204221 |
40002:465 | 66,039 | Cc1ccnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1 | 5.117918 |
40002:465 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)ccn3)nn2)CC1 | 6.378459 |
40002:479 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 4.88276 |
40002:479 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)C(C)C)cc1 | 5.044311 |
40002:479 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1)COC | 5.137424 |
40002:479 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1)C1CCOCC1 | 5.083532 |
40002:479 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.181776 |
40002:479 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)c1 | 4.701229 |
40002:479 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1)C1COc2ccccc2C1 | 4.85581 |
40002:479 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 4.766861 |
40002:479 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 4.963187 |
40002:479 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 4.636807 |
40002:479 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn3)C2)cc1 | 5.310088 |
40002:479 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 4.767738 |
40002:479 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.132897 |
40002:479 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)CCCC1(F)F | 5.476075 |
40002:479 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 4.526345 |
40002:479 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn3)COC2)c(C)c1 | 5.952873 |
40002:479 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1)C(C)(C)C | 5.238932 |
40002:479 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.267903 |
40002:479 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.024455 |
40002:479 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 4.941158 |
40002:479 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1)CO2 | 4.900405 |
40002:479 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.047997 |
40002:479 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.174225 |
40002:479 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 4.968098 |
40002:479 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)CCC1 | 5.501282 |
40002:479 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 4.717915 |
40002:479 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)c1 | 5.159609 |
40002:479 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn3)CC2)cc1 | 4.882394 |
40002:479 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1)CC(C)(C)O2 | 5.722622 |
40002:479 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.450219 |
40002:479 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.130025 |
40002:479 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)C2CCCCC2)c1 | 4.954299 |
40002:479 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)CC1 | 5.322438 |
40002:479 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.103512 |
40002:479 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.096986 |
40002:479 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1)c1csc2ccccc12 | 4.847485 |
40002:479 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)CCCOC1 | 5.333196 |
40002:479 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)c1 | 4.874194 |
40002:479 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)cc1 | 5.135461 |
40002:479 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)cc1 | 5.043494 |
40002:479 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.165031 |
40002:479 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.359814 |
40002:479 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.144875 |
40002:479 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.203953 |
40002:479 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.120072 |
40002:479 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)c1C | 4.740958 |
40002:479 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)CCCC1 | 4.975655 |
40002:479 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 4.686504 |
40002:479 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn1 | 5.142628 |
40002:479 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)nn2)CC1 | 5.414639 |
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