mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:381 | 65,807 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1CF | 4.789446 |
40002:381 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)C(C)C)cc1 | 5.214267 |
40002:381 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1)COC | 5.495312 |
40002:381 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1)C1CCOCC1 | 5.399964 |
40002:381 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1 | 5.188657 |
40002:381 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)c1 | 5.006353 |
40002:381 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1)C1COc2ccccc2C1 | 5.1934 |
40002:381 | 65,842 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1CF | 5.097696 |
40002:381 | 65,843 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1CF | 5.031545 |
40002:381 | 65,849 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1CF | 4.974296 |
40002:381 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnn(C)c4CF)nn3)C2)cc1 | 5.884074 |
40002:381 | 65,855 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1CF | 5.289597 |
40002:381 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1 | 5.180341 |
40002:381 | 65,860 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1CF | 5.219003 |
40002:381 | 65,863 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1CF | 4.459104 |
40002:381 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnn(C)c4CF)nn3)COC2)c(C)c1 | 6.423068 |
40002:381 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1)C(C)(C)C | 5.400098 |
40002:381 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1 | 5.549136 |
40002:381 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1 | 5.162364 |
40002:381 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1 | 5.169342 |
40002:381 | 65,888 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1CF | 4.951862 |
40002:381 | 65,891 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1CF | 5.169402 |
40002:381 | 65,892 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1CF | 4.434301 |
40002:381 | 65,905 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1CF | 5.094428 |
40002:381 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)CCC1 | 5.805134 |
40002:381 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1 | 4.663738 |
40002:381 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)c1 | 5.690656 |
40002:381 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnn(C)c4CF)nn3)CC2)cc1 | 4.813662 |
40002:381 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cnn(C)c3CF)nn1)CC(C)(C)O2 | 6.339944 |
40002:381 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)(OC2CCC2)CC1 | 5.85005 |
40002:381 | 65,938 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1CF | 4.71083 |
40002:381 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)C2CCCCC2)c1 | 5.33897 |
40002:381 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)CC1 | 5.682058 |
40002:381 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1 | 5.102619 |
40002:381 | 65,952 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1CF | 4.38057 |
40002:381 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1)c1csc2ccccc12 | 5.444297 |
40002:381 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)CCCOC1 | 5.508885 |
40002:381 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)c1 | 5.311781 |
40002:381 | 65,981 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1CF | 5.349731 |
40002:381 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)cc1 | 5.260392 |
40002:381 | 65,986 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c1CF | 5.960787 |
40002:381 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1 | 5.452051 |
40002:381 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)ccc1CS(C)(=O)=O | 5.557619 |
40002:381 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1)c1ccc2c(c1)OCCO2 | 5.748025 |
40002:381 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2CF)nn1 | 5.429467 |
40002:381 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)c1C | 5.077538 |
40002:381 | 66,021 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1CF | 5.02986 |
40002:381 | 66,029 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1CF | 4.930894 |
40002:381 | 66,039 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1CF | 4.603358 |
40002:381 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3CF)nn2)CC1 | 5.898039 |
40002:382 | 65,807 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c(CF)n1 | 4.875987 |
40002:382 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)C(C)C)cc1 | 5.169495 |
40002:382 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1)COC | 5.322636 |
40002:382 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1)C1CCOCC1 | 5.418117 |
40002:382 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1 | 5.17299 |
40002:382 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)c1 | 5.000287 |
40002:382 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1)C1COc2ccccc2C1 | 5.284802 |
40002:382 | 65,842 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c(CF)n1 | 5.048575 |
40002:382 | 65,843 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c(CF)n1 | 5.198777 |
40002:382 | 65,849 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c(CF)n1 | 5.003422 |
40002:382 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cn(C)nc4CF)nn3)C2)cc1 | 5.876598 |
40002:382 | 65,855 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c(CF)n1 | 5.303777 |
40002:382 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1 | 5.152574 |
40002:382 | 65,860 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c(CF)n1 | 5.299012 |
40002:382 | 65,863 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c(CF)n1 | 4.547443 |
40002:382 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cn(C)nc4CF)nn3)COC2)c(C)c1 | 6.333037 |
40002:382 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1)C(C)(C)C | 5.357232 |
40002:382 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1 | 5.518004 |
40002:382 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1 | 5.167089 |
40002:382 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1 | 5.14098 |
40002:382 | 65,888 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c(CF)n1 | 5.059068 |
40002:382 | 65,891 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c(CF)n1 | 5.340246 |
40002:382 | 65,892 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c(CF)n1 | 4.766697 |
40002:382 | 65,905 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c(CF)n1 | 5.338465 |
40002:382 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)CCC1 | 5.760513 |
40002:382 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1 | 4.65819 |
40002:382 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)c1 | 5.815435 |
40002:382 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cn(C)nc4CF)nn3)CC2)cc1 | 4.798687 |
40002:382 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cn(C)nc3CF)nn1)CC(C)(C)O2 | 6.297594 |
40002:382 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)(OC2CCC2)CC1 | 5.773057 |
40002:382 | 65,938 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c(CF)n1 | 4.901847 |
40002:382 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)C2CCCCC2)c1 | 5.337102 |
40002:382 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)CC1 | 5.742193 |
40002:382 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1 | 5.062982 |
40002:382 | 65,952 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c(CF)n1 | 4.674606 |
40002:382 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1)c1csc2ccccc12 | 5.488362 |
40002:382 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)CCCOC1 | 5.371277 |
40002:382 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)c1 | 5.251384 |
40002:382 | 65,981 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c(CF)n1 | 5.168855 |
40002:382 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)cc1 | 5.220424 |
40002:382 | 65,986 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c(CF)n1 | 6.042256 |
40002:382 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1 | 5.450786 |
40002:382 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)ccc1CS(C)(=O)=O | 5.458612 |
40002:382 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1)c1ccc2c(c1)OCCO2 | 5.644058 |
40002:382 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cn(C)nc2CF)nn1 | 5.375861 |
40002:382 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)c1C | 5.009224 |
40002:382 | 66,021 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c(CF)n1 | 5.171005 |
40002:382 | 66,029 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c(CF)n1 | 5.092506 |
40002:382 | 66,039 | Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c(CF)n1 | 4.960449 |
40002:382 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cn(C)nc3CF)nn2)CC1 | 5.932766 |
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