mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:2196 | 65,807 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.001108 |
40002:2196 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)C(C)C)cc1 | 5.707307 |
40002:2196 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1)COC | 5.594385 |
40002:2196 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1)C1CCOCC1 | 5.074074 |
40002:2196 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1 | 5.519108 |
40002:2196 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)c1 | 5.242594 |
40002:2196 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1)C1COc2ccccc2C1 | 5.452909 |
40002:2196 | 65,842 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.331177 |
40002:2196 | 65,843 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.565155 |
40002:2196 | 65,849 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.406058 |
40002:2196 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C4CCCCN4C)nn3)C2)cc1 | 5.927319 |
40002:2196 | 65,855 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.500577 |
40002:2196 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1 | 5.068992 |
40002:2196 | 65,860 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.23566 |
40002:2196 | 65,863 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.95509 |
40002:2196 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C4CCCCN4C)nn3)COC2)c(C)c1 | 6.190011 |
40002:2196 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1)C(C)(C)C | 5.701569 |
40002:2196 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1 | 5.598313 |
40002:2196 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1 | 5.548543 |
40002:2196 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1 | 4.93778 |
40002:2196 | 65,888 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 4.828249 |
40002:2196 | 65,891 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.364823 |
40002:2196 | 65,892 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.431521 |
40002:2196 | 65,905 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.717804 |
40002:2196 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)CCC1 | 5.779714 |
40002:2196 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1 | 4.824929 |
40002:2196 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)c1 | 5.77116 |
40002:2196 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C4CCCCN4C)nn3)CC2)cc1 | 4.909092 |
40002:2196 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C3CCCCN3C)nn1)CC(C)(C)O2 | 6.284518 |
40002:2196 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)(OC2CCC2)CC1 | 5.386211 |
40002:2196 | 65,938 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 4.509883 |
40002:2196 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)C2CCCCC2)c1 | 5.250547 |
40002:2196 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)CC1 | 5.732616 |
40002:2196 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1 | 5.229301 |
40002:2196 | 65,952 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 4.116629 |
40002:2196 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1)c1csc2ccccc12 | 5.792212 |
40002:2196 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)CCCOC1 | 5.338593 |
40002:2196 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)c1 | 5.690807 |
40002:2196 | 65,981 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.671404 |
40002:2196 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)cc1 | 5.826996 |
40002:2196 | 65,986 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 5.985546 |
40002:2196 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1 | 5.207688 |
40002:2196 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)ccc1CS(C)(=O)=O | 5.672117 |
40002:2196 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1)c1ccc2c(c1)OCCO2 | 5.67757 |
40002:2196 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C2CCCCN2C)nn1 | 5.398075 |
40002:2196 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)c1C | 5.564834 |
40002:2196 | 66,021 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.00782 |
40002:2196 | 66,029 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.118007 |
40002:2196 | 66,039 | CN1CCCCC1c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 4.689748 |
40002:2196 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C3CCCCN3C)nn2)CC1 | 6.032138 |
40002:2199 | 65,807 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)nn1 | 5.231357 |
40002:2199 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nn3)nn2)C(C)C)cc1 | 5.312719 |
40002:2199 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nn2)nn1)COC | 5.589952 |
40002:2199 | 65,828 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)nn1 | 5.81468 |
40002:2199 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nn2)nn1 | 5.130566 |
40002:2199 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nn3)nn2)c1 | 4.987776 |
40002:2199 | 65,841 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)nn1 | 5.817935 |
40002:2199 | 65,842 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)nn1 | 5.715574 |
40002:2199 | 65,843 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)nn1 | 5.702176 |
40002:2199 | 65,849 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)nn1 | 5.695377 |
40002:2199 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(C)nn4)nn3)C2)cc1 | 6.27701 |
40002:2199 | 65,855 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)nn1 | 5.884145 |
40002:2199 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nn2)nn1 | 5.230394 |
40002:2199 | 65,860 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)nn1 | 5.317027 |
40002:2199 | 65,863 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)nn1 | 4.888816 |
40002:2199 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(C)nn4)nn3)COC2)c(C)c1 | 6.440209 |
40002:2199 | 65,867 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)nn1 | 6.129713 |
40002:2199 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nn2)nn1 | 5.259193 |
40002:2199 | 65,872 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)nn1 | 5.443479 |
40002:2199 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nn2)nn1 | 5.089947 |
40002:2199 | 65,888 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)nn1 | 5.177183 |
40002:2199 | 65,891 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)nn1 | 5.554351 |
40002:2199 | 65,892 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)nn1 | 4.919079 |
40002:2199 | 65,905 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)nn1 | 5.931647 |
40002:2199 | 65,917 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)nn1 | 6.366876 |
40002:2199 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nn2)nn1 | 4.337677 |
40002:2199 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nn3)nn2)c1 | 5.703405 |
40002:2199 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(C)nn4)nn3)CC2)cc1 | 4.908455 |
40002:2199 | 65,931 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)nn1 | 6.726777 |
40002:2199 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nn3)nn2)(OC2CCC2)CC1 | 5.734116 |
40002:2199 | 65,938 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)nn1 | 4.637121 |
40002:2199 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nn3)nn2)C2CCCCC2)c1 | 5.631429 |
40002:2199 | 65,942 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)nn1 | 5.983627 |
40002:2199 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nn2)nn1 | 5.12023 |
40002:2199 | 65,952 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)nn1 | 4.695294 |
40002:2199 | 65,953 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)nn1 | 6.04608 |
40002:2199 | 65,960 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)nn1 | 5.24943 |
40002:2199 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nn3)nn2)c1 | 5.597943 |
40002:2199 | 65,981 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)nn1 | 6.082246 |
40002:2199 | 65,984 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)nn1 | 5.259807 |
40002:2199 | 65,986 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)nn1 | 6.382589 |
40002:2199 | 66,002 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)nn1 | 5.060003 |
40002:2199 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nn3)nn2)ccc1CS(C)(=O)=O | 5.496386 |
40002:2199 | 66,005 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)nn1 | 6.227118 |
40002:2199 | 66,010 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)nn1 | 5.683443 |
40002:2199 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nn3)nn2)c1C | 5.070449 |
40002:2199 | 66,021 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)nn1 | 5.010896 |
40002:2199 | 66,029 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)nn1 | 5.314155 |
40002:2199 | 66,039 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)nn1 | 4.925295 |
40002:2199 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nn3)nn2)CC1 | 6.101262 |
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