mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1791 | 65,807 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 4.93763 |
40002:1791 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3ccccc3C)nn2)C(C)C)cc1 | 5.264963 |
40002:1791 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CSc2ccccc2C)nn1)COC | 5.566129 |
40002:1791 | 65,828 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)N[C@@H](c2sccc2C)C2CCOCC2)nn1 | 5.603288 |
40002:1791 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CSc2ccccc2C)nn1 | 5.342658 |
40002:1791 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CSc3ccccc3C)nn2)c1 | 5.233739 |
40002:1791 | 65,841 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.232723 |
40002:1791 | 65,842 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.236233 |
40002:1791 | 65,843 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.541219 |
40002:1791 | 65,849 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.197961 |
40002:1791 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CSc4ccccc4C)nn3)C2)cc1 | 6.019711 |
40002:1791 | 65,855 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.384631 |
40002:1791 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CSc2ccccc2C)nn1 | 4.837106 |
40002:1791 | 65,860 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.144411 |
40002:1791 | 65,863 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.726215 |
40002:1791 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CSc4ccccc4C)nn3)COC2)c(C)c1 | 6.335752 |
40002:1791 | 65,867 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2sccc2C)C(C)(C)C)nn1 | 5.470459 |
40002:1791 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CSc2ccccc2C)nn1 | 5.515317 |
40002:1791 | 65,872 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.024447 |
40002:1791 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CSc2ccccc2C)nn1 | 5.248077 |
40002:1791 | 65,888 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.026834 |
40002:1791 | 65,891 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.593884 |
40002:1791 | 65,892 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.98595 |
40002:1791 | 65,905 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.894198 |
40002:1791 | 65,917 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCC2(c3ccc(C(C)(C)C)cc3C)CCC2)nn1 | 5.93948 |
40002:1791 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CSc2ccccc2C)nn1 | 4.694183 |
40002:1791 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CSc3ccccc3C)nn2)c1 | 5.899946 |
40002:1791 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CSc4ccccc4C)nn3)CC2)cc1 | 5.052901 |
40002:1791 | 65,931 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCC(C)c2cc3c(cc2C)OC(C)(C)C3)nn1 | 6.048044 |
40002:1791 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CSc3ccccc3C)nn2)(OC2CCC2)CC1 | 5.799119 |
40002:1791 | 65,938 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.039796 |
40002:1791 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3ccccc3C)nn2)C2CCCCC2)c1 | 5.458165 |
40002:1791 | 65,942 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 5.739876 |
40002:1791 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CSc2ccccc2C)nn1 | 5.217438 |
40002:1791 | 65,952 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 4.922952 |
40002:1791 | 65,953 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 5.389274 |
40002:1791 | 65,960 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.153011 |
40002:1791 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CSc3ccccc3C)nn2)c1 | 5.533627 |
40002:1791 | 65,981 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.431113 |
40002:1791 | 65,984 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.02955 |
40002:1791 | 65,986 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.014025 |
40002:1791 | 66,002 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 4.839406 |
40002:1791 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CSc3ccccc3C)nn2)ccc1CS(C)(=O)=O | 5.654683 |
40002:1791 | 66,005 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 5.805226 |
40002:1791 | 66,010 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3c(C)ccc(C)c32)nn1 | 5.219265 |
40002:1791 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CSc3ccccc3C)nn2)c1C | 5.233731 |
40002:1791 | 66,021 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.463471 |
40002:1791 | 66,029 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.103109 |
40002:1791 | 66,039 | Cc1ccccc1SCc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.098243 |
40002:1791 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CSc3ccccc3C)nn2)CC1 | 6.025034 |
40002:1792 | 65,807 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1 | 4.920076 |
40002:1792 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3cccc(C)c3)nn2)C(C)C)cc1 | 5.374796 |
40002:1792 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CSc2cccc(C)c2)nn1)COC | 5.626115 |
40002:1792 | 65,828 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)c1 | 5.614194 |
40002:1792 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CSc2cccc(C)c2)nn1 | 5.281632 |
40002:1792 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CSc3cccc(C)c3)nn2)c1 | 5.340009 |
40002:1792 | 65,841 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c1 | 5.283716 |
40002:1792 | 65,842 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1 | 5.241321 |
40002:1792 | 65,843 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1 | 5.480976 |
40002:1792 | 65,849 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1 | 5.243134 |
40002:1792 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CSc4cccc(C)c4)nn3)C2)cc1 | 6.141566 |
40002:1792 | 65,855 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1 | 5.314308 |
40002:1792 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CSc2cccc(C)c2)nn1 | 4.833799 |
40002:1792 | 65,860 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1 | 5.207853 |
40002:1792 | 65,863 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1 | 4.698424 |
40002:1792 | 65,866 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NC(C)C3(c4c(C)cc(C)cc4C)COC3)nn2)c1 | 5.885304 |
40002:1792 | 65,867 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)c1 | 5.617988 |
40002:1792 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CSc2cccc(C)c2)nn1 | 5.458473 |
40002:1792 | 65,872 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c1 | 5.097546 |
40002:1792 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CSc2cccc(C)c2)nn1 | 5.349591 |
40002:1792 | 65,888 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1 | 5.04237 |
40002:1792 | 65,891 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1 | 5.533101 |
40002:1792 | 65,892 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1 | 4.909824 |
40002:1792 | 65,905 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1 | 5.843494 |
40002:1792 | 65,917 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)c1 | 6.016835 |
40002:1792 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CSc2cccc(C)c2)nn1 | 4.752834 |
40002:1792 | 65,919 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCCC3CC3c3cc(C)cs3)nn2)c1 | 5.870974 |
40002:1792 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CSc4cccc(C)c4)nn3)CC2)cc1 | 5.20074 |
40002:1792 | 65,931 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)c1 | 6.203743 |
40002:1792 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CSc3cccc(C)c3)nn2)(OC2CCC2)CC1 | 5.958234 |
40002:1792 | 65,938 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1 | 4.95218 |
40002:1792 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3cccc(C)c3)nn2)C2CCCCC2)c1 | 5.54778 |
40002:1792 | 65,942 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c1 | 5.77386 |
40002:1792 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CSc2cccc(C)c2)nn1 | 5.268715 |
40002:1792 | 65,952 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1 | 4.778801 |
40002:1792 | 65,953 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c1 | 5.509661 |
40002:1792 | 65,960 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c1 | 5.219593 |
40002:1792 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CSc3cccc(C)c3)nn2)c1 | 5.535485 |
40002:1792 | 65,981 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1 | 5.600866 |
40002:1792 | 65,984 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c1 | 5.154885 |
40002:1792 | 65,986 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c1 | 6.163018 |
40002:1792 | 66,002 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c1 | 4.832261 |
40002:1792 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CSc3cccc(C)c3)nn2)ccc1CS(C)(=O)=O | 5.695932 |
40002:1792 | 66,005 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c1 | 5.917239 |
40002:1792 | 66,010 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c1 | 5.287414 |
40002:1792 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CSc3cccc(C)c3)nn2)c1C | 5.252397 |
40002:1792 | 66,021 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1 | 5.396677 |
40002:1792 | 66,029 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1 | 5.038734 |
40002:1792 | 66,039 | Cc1cccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1 | 5.084349 |
40002:1792 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CSc3cccc(C)c3)nn2)CC1 | 6.102737 |
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