mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:336 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.369834 |
40002:336 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)C(C)C)cc1 | 5.337451 |
40002:336 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1)COC | 5.428568 |
40002:336 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1)C1CCOCC1 | 5.413379 |
40002:336 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.070754 |
40002:336 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)c1 | 5.084233 |
40002:336 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1)C1COc2ccccc2C1 | 5.609417 |
40002:336 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.638108 |
40002:336 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 6.195245 |
40002:336 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.688498 |
40002:336 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4cccnc4)nn3)C2)cc1 | 6.334153 |
40002:336 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.865257 |
40002:336 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 4.948119 |
40002:336 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)CCCC1(F)F | 5.381083 |
40002:336 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 4.871126 |
40002:336 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4cccnc4)nn3)COC2)c(C)c1 | 6.467314 |
40002:336 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1)C(C)(C)C | 5.311186 |
40002:336 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.169499 |
40002:336 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.490026 |
40002:336 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.196114 |
40002:336 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc3cccnc3)nn1)CO2 | 5.342167 |
40002:336 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.757123 |
40002:336 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.386283 |
40002:336 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 6.365928 |
40002:336 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)CCC1 | 6.131001 |
40002:336 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 4.311309 |
40002:336 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)c1 | 5.859183 |
40002:336 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4cccnc4)nn3)CC2)cc1 | 5.092711 |
40002:336 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3cccnc3)nn1)CC(C)(C)O2 | 6.471038 |
40002:336 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)(OC2CCC2)CC1 | 5.93921 |
40002:336 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.237484 |
40002:336 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)C2CCCCC2)c1 | 5.592392 |
40002:336 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)CC1 | 6.125432 |
40002:336 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 4.943865 |
40002:336 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 4.959932 |
40002:336 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1)c1csc2ccccc12 | 5.983711 |
40002:336 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)CCCOC1 | 5.76234 |
40002:336 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)c1 | 5.62849 |
40002:336 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)cc1 | 5.543508 |
40002:336 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)cc1 | 5.557614 |
40002:336 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 6.214467 |
40002:336 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.78033 |
40002:336 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)ccc1CS(C)(=O)=O | 5.545962 |
40002:336 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1)c1ccc2c(c1)OCCO2 | 6.144913 |
40002:336 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.512809 |
40002:336 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)c1C | 4.995849 |
40002:336 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)CCCC1 | 5.237623 |
40002:336 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.345279 |
40002:336 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(Cc2cccnc2)nn1 | 5.511373 |
40002:336 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3cccnc3)nn2)CC1 | 6.136297 |
40002:337 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.352684 |
40002:337 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)C(C)C)cc1 | 5.414204 |
40002:337 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1)COC | 5.565119 |
40002:337 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1)C1CCOCC1 | 5.47202 |
40002:337 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.110645 |
40002:337 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)c1 | 5.068845 |
40002:337 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1)C1COc2ccccc2C1 | 5.661655 |
40002:337 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.688435 |
40002:337 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 6.190867 |
40002:337 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.717834 |
40002:337 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4ccncc4)nn3)C2)cc1 | 6.386496 |
40002:337 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.828502 |
40002:337 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 4.919095 |
40002:337 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)CCCC1(F)F | 5.436161 |
40002:337 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 4.815295 |
40002:337 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4ccncc4)nn3)COC2)c(C)c1 | 6.501768 |
40002:337 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1)C(C)(C)C | 5.45983 |
40002:337 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.28226 |
40002:337 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.478805 |
40002:337 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.190153 |
40002:337 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc3ccncc3)nn1)CO2 | 5.406323 |
40002:337 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.678859 |
40002:337 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.38938 |
40002:337 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 6.352086 |
40002:337 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)CCC1 | 6.148671 |
40002:337 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 4.314697 |
40002:337 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)c1 | 5.8854 |
40002:337 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4ccncc4)nn3)CC2)cc1 | 5.090468 |
40002:337 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3ccncc3)nn1)CC(C)(C)O2 | 6.537787 |
40002:337 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)(OC2CCC2)CC1 | 5.958301 |
40002:337 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.183556 |
40002:337 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)C2CCCCC2)c1 | 5.598841 |
40002:337 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)CC1 | 6.180831 |
40002:337 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 4.931064 |
40002:337 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 4.925719 |
40002:337 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1)c1csc2ccccc12 | 6.026506 |
40002:337 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)CCCOC1 | 5.814439 |
40002:337 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)c1 | 5.645271 |
40002:337 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)cc1 | 5.607541 |
40002:337 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)cc1 | 5.520815 |
40002:337 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 6.374149 |
40002:337 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.863996 |
40002:337 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)ccc1CS(C)(=O)=O | 5.548783 |
40002:337 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1)c1ccc2c(c1)OCCO2 | 6.126009 |
40002:337 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.561851 |
40002:337 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)c1C | 5.076943 |
40002:337 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)CCCC1 | 5.288905 |
40002:337 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.2843 |
40002:337 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(Cc2ccncc2)nn1 | 5.528424 |
40002:337 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3ccncc3)nn2)CC1 | 6.20553 |
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