mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:64 | 65,807 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c2ccccc2c1C | 5.620338 |
40002:64 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3nc(C)c(C)c4ccccc34)nn2)C(C)C)cc1 | 5.436358 |
40002:64 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2nc(C)c(C)c3ccccc23)nn1)COC | 5.772142 |
40002:64 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2nc(C)c(C)c3ccccc23)nn1)C1CCOCC1 | 5.58037 |
40002:64 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2nc(C)c(C)c3ccccc23)nn1 | 5.510695 |
40002:64 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3nc(C)c(C)c4ccccc34)nn2)c1 | 5.561184 |
40002:64 | 65,841 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c2ccccc2c1C | 5.791183 |
40002:64 | 65,842 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c2ccccc2c1C | 5.897524 |
40002:64 | 65,843 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c2ccccc2c1C | 5.855087 |
40002:64 | 65,849 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c2ccccc2c1C | 5.944335 |
40002:64 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4nc(C)c(C)c5ccccc45)nn3)C2)cc1 | 6.197908 |
40002:64 | 65,855 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c2ccccc2c1C | 5.87324 |
40002:64 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2nc(C)c(C)c3ccccc23)nn1 | 5.097194 |
40002:64 | 65,860 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c2ccccc2c1C | 5.842283 |
40002:64 | 65,863 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c2ccccc2c1C | 5.323049 |
40002:64 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4nc(C)c(C)c5ccccc45)nn3)COC2)c(C)c1 | 6.343227 |
40002:64 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2nc(C)c(C)c3ccccc23)nn1)C(C)(C)C | 5.438581 |
40002:64 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2nc(C)c(C)c3ccccc23)nn1 | 5.691964 |
40002:64 | 65,872 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c2ccccc2c1C | 5.584803 |
40002:64 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2nc(C)c(C)c3ccccc23)nn1 | 5.587942 |
40002:64 | 65,888 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c2ccccc2c1C | 5.299017 |
40002:64 | 65,891 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c2ccccc2c1C | 5.923182 |
40002:64 | 65,892 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c2ccccc2c1C | 5.404227 |
40002:64 | 65,905 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c2ccccc2c1C | 6.099149 |
40002:64 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3nc(C)c(C)c4ccccc34)nn2)CCC1 | 5.948115 |
40002:64 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2nc(C)c(C)c3ccccc23)nn1 | 5.030739 |
40002:64 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3nc(C)c(C)c4ccccc34)nn2)c1 | 6.000899 |
40002:64 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4nc(C)c(C)c5ccccc45)nn3)CC2)cc1 | 5.389944 |
40002:64 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3nc(C)c(C)c4ccccc34)nn1)CC(C)(C)O2 | 6.349423 |
40002:64 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3nc(C)c(C)c4ccccc34)nn2)(OC2CCC2)CC1 | 5.874858 |
40002:64 | 65,938 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c2ccccc2c1C | 5.269013 |
40002:64 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3nc(C)c(C)c4ccccc34)nn2)C2CCCCC2)c1 | 5.701349 |
40002:64 | 65,942 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c2ccccc2c1C | 6.116878 |
40002:64 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2nc(C)c(C)c3ccccc23)nn1 | 5.344523 |
40002:64 | 65,952 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c2ccccc2c1C | 5.632077 |
40002:64 | 65,953 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c2ccccc2c1C | 6.028502 |
40002:64 | 65,960 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c2ccccc2c1C | 5.664249 |
40002:64 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3nc(C)c(C)c4ccccc34)nn2)c1 | 5.73163 |
40002:64 | 65,981 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c2ccccc2c1C | 5.869589 |
40002:64 | 65,984 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c2ccccc2c1C | 5.587926 |
40002:64 | 65,986 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c2ccccc2c1C | 6.577246 |
40002:64 | 66,002 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c2ccccc2c1C | 5.482344 |
40002:64 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3nc(C)c(C)c4ccccc34)nn2)ccc1CS(C)(=O)=O | 5.979907 |
40002:64 | 66,005 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c2ccccc2c1C | 6.313679 |
40002:64 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2nc(C)c(C)c3ccccc23)nn1 | 5.705261 |
40002:64 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3nc(C)c(C)c4ccccc34)nn2)c1C | 5.421473 |
40002:64 | 66,021 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c2ccccc2c1C | 5.720451 |
40002:64 | 66,029 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c2ccccc2c1C | 5.69914 |
40002:64 | 66,039 | Cc1nc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c2ccccc2c1C | 5.672288 |
40002:64 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3nc(C)c(C)c4ccccc34)nn2)CC1 | 6.17841 |
40002:69 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.30178 |
40002:69 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)C(C)C)cc1 | 5.362355 |
40002:69 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1)COC | 5.542058 |
40002:69 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1)C1CCOCC1 | 5.436933 |
40002:69 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.142665 |
40002:69 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)c1 | 5.270336 |
40002:69 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1)C1COc2ccccc2C1 | 5.631925 |
40002:69 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.392789 |
40002:69 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.876539 |
40002:69 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.415505 |
40002:69 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnn(Cc5ccccc5)c4)nn3)C2)cc1 | 6.12357 |
40002:69 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.619589 |
40002:69 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 4.776838 |
40002:69 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)CCCC1(F)F | 5.204676 |
40002:69 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.030801 |
40002:69 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnn(Cc5ccccc5)c4)nn3)COC2)c(C)c1 | 6.415559 |
40002:69 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1)C(C)(C)C | 5.285723 |
40002:69 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.539073 |
40002:69 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.464487 |
40002:69 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.429079 |
40002:69 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cnn(Cc4ccccc4)c3)nn1)CO2 | 5.609375 |
40002:69 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.668831 |
40002:69 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.408155 |
40002:69 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 6.128408 |
40002:69 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)CCC1 | 6.13868 |
40002:69 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 4.823792 |
40002:69 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)c1 | 5.795923 |
40002:69 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnn(Cc5ccccc5)c4)nn3)CC2)cc1 | 5.402094 |
40002:69 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cnn(Cc4ccccc4)c3)nn1)CC(C)(C)O2 | 6.37717 |
40002:69 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)(OC2CCC2)CC1 | 5.820312 |
40002:69 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.344681 |
40002:69 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)C2CCCCC2)c1 | 5.549356 |
40002:69 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)CC1 | 5.826433 |
40002:69 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 4.913935 |
40002:69 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.16649 |
40002:69 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1)c1csc2ccccc12 | 5.745789 |
40002:69 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)CCCOC1 | 5.665262 |
40002:69 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)c1 | 5.553591 |
40002:69 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)cc1 | 5.297861 |
40002:69 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)cc1 | 5.571002 |
40002:69 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 6.071849 |
40002:69 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.646553 |
40002:69 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)ccc1CS(C)(=O)=O | 5.811347 |
40002:69 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1)c1ccc2c(c1)OCCO2 | 6.018688 |
40002:69 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.644048 |
40002:69 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)c1C | 5.249255 |
40002:69 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)CCCC1 | 5.557137 |
40002:69 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.421805 |
40002:69 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cnn(Cc3ccccc3)c2)nn1 | 5.35755 |
40002:69 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnn(Cc4ccccc4)c3)nn2)CC1 | 6.06585 |
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