mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1753 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 4.912197 |
40002:1753 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)C(C)C)cc1 | 5.136519 |
40002:1753 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1)COC | 5.538118 |
40002:1753 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1)C1CCOCC1 | 5.123532 |
40002:1753 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.162772 |
40002:1753 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)c1 | 5.119934 |
40002:1753 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1)C1COc2ccccc2C1 | 5.116905 |
40002:1753 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.087099 |
40002:1753 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.18893 |
40002:1753 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 4.886554 |
40002:1753 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CSc4ccc(F)cc4F)nn3)C2)cc1 | 5.674891 |
40002:1753 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.297648 |
40002:1753 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 4.866868 |
40002:1753 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)CCCC1(F)F | 5.217169 |
40002:1753 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 4.811146 |
40002:1753 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CSc4ccc(F)cc4F)nn3)COC2)c(C)c1 | 6.224551 |
40002:1753 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1)C(C)(C)C | 5.060987 |
40002:1753 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.41256 |
40002:1753 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.084304 |
40002:1753 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 4.932926 |
40002:1753 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(CSc3ccc(F)cc3F)nn1)CO2 | 4.933632 |
40002:1753 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 4.950665 |
40002:1753 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.425435 |
40002:1753 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.451672 |
40002:1753 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)CCC1 | 5.648745 |
40002:1753 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 4.717745 |
40002:1753 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)c1 | 5.448586 |
40002:1753 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CSc4ccc(F)cc4F)nn3)CC2)cc1 | 4.769053 |
40002:1753 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CSc3ccc(F)cc3F)nn1)CC(C)(C)O2 | 6.076142 |
40002:1753 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)(OC2CCC2)CC1 | 5.780053 |
40002:1753 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.134442 |
40002:1753 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)C2CCCCC2)c1 | 5.278111 |
40002:1753 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)CC1 | 5.461402 |
40002:1753 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.034001 |
40002:1753 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 4.93464 |
40002:1753 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1)c1csc2ccccc12 | 5.223692 |
40002:1753 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)CCCOC1 | 5.45394 |
40002:1753 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)c1 | 5.169344 |
40002:1753 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)cc1 | 5.100957 |
40002:1753 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)cc1 | 5.237328 |
40002:1753 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.811847 |
40002:1753 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.396442 |
40002:1753 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)ccc1CS(C)(=O)=O | 5.47697 |
40002:1753 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1)c1ccc2c(c1)OCCO2 | 5.487733 |
40002:1753 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.258751 |
40002:1753 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)c1C | 5.122108 |
40002:1753 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)CCCC1 | 5.086693 |
40002:1753 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.064523 |
40002:1753 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(CSc2ccc(F)cc2F)nn1 | 5.144628 |
40002:1753 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)cc3F)nn2)CC1 | 5.708993 |
40002:1754 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.101785 |
40002:1754 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)C(C)C)cc1 | 5.276311 |
40002:1754 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1)COC | 5.498727 |
40002:1754 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1)C1CCOCC1 | 5.299635 |
40002:1754 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.217074 |
40002:1754 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)c1 | 5.274442 |
40002:1754 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1)C1COc2ccccc2C1 | 5.30136 |
40002:1754 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.200491 |
40002:1754 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.345384 |
40002:1754 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.103833 |
40002:1754 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CSc4ccc(F)c(F)c4)nn3)C2)cc1 | 5.835893 |
40002:1754 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.365111 |
40002:1754 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 4.858765 |
40002:1754 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)CCCC1(F)F | 5.334306 |
40002:1754 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 4.866659 |
40002:1754 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CSc4ccc(F)c(F)c4)nn3)COC2)c(C)c1 | 6.208441 |
40002:1754 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1)C(C)(C)C | 5.174566 |
40002:1754 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.485234 |
40002:1754 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.29315 |
40002:1754 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.198163 |
40002:1754 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(CSc3ccc(F)c(F)c3)nn1)CO2 | 5.077376 |
40002:1754 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.191806 |
40002:1754 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.393828 |
40002:1754 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.512959 |
40002:1754 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)CCC1 | 5.700304 |
40002:1754 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 4.929413 |
40002:1754 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)c1 | 5.565452 |
40002:1754 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CSc4ccc(F)c(F)c4)nn3)CC2)cc1 | 5.006953 |
40002:1754 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CSc3ccc(F)c(F)c3)nn1)CC(C)(C)O2 | 6.043156 |
40002:1754 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)(OC2CCC2)CC1 | 5.755413 |
40002:1754 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.268674 |
40002:1754 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)C2CCCCC2)c1 | 5.391981 |
40002:1754 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)CC1 | 5.661187 |
40002:1754 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.166393 |
40002:1754 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.02675 |
40002:1754 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1)c1csc2ccccc12 | 5.374871 |
40002:1754 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)CCCOC1 | 5.520444 |
40002:1754 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)c1 | 5.267052 |
40002:1754 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)cc1 | 5.170136 |
40002:1754 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)cc1 | 5.402255 |
40002:1754 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.764724 |
40002:1754 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.448018 |
40002:1754 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)ccc1CS(C)(=O)=O | 5.628215 |
40002:1754 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1)c1ccc2c(c1)OCCO2 | 5.51872 |
40002:1754 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.449395 |
40002:1754 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)c1C | 5.195185 |
40002:1754 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)CCCC1 | 5.233545 |
40002:1754 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.168717 |
40002:1754 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(CSc2ccc(F)c(F)c2)nn1 | 5.310478 |
40002:1754 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(F)c(F)c3)nn2)CC1 | 5.772419 |
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