mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1119 | 65,807 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)C1 | 5.276009 |
40002:1119 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)C(C)C)cc1 | 6.335354 |
40002:1119 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1)COC | 5.793181 |
40002:1119 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1)C1CCOCC1 | 5.863451 |
40002:1119 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1 | 5.797196 |
40002:1119 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)c1 | 6.290666 |
40002:1119 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1)C1COc2ccccc2C1 | 6.321122 |
40002:1119 | 65,842 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)C1 | 5.47062 |
40002:1119 | 65,843 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)C1 | 5.729682 |
40002:1119 | 65,849 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)C1 | 5.684015 |
40002:1119 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CCCN4CCCC(C)(C)C4)nn3)C2)cc1 | 6.395515 |
40002:1119 | 65,855 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)C1 | 5.396943 |
40002:1119 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1 | 5.353986 |
40002:1119 | 65,860 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)C1 | 5.262721 |
40002:1119 | 65,863 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)C1 | 5.10548 |
40002:1119 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CCCN4CCCC(C)(C)C4)nn3)COC2)c(C)c1 | 6.563915 |
40002:1119 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1)C(C)(C)C | 6.213272 |
40002:1119 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1 | 6.433394 |
40002:1119 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1 | 6.074696 |
40002:1119 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1 | 6.143176 |
40002:1119 | 65,888 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)C1 | 4.910831 |
40002:1119 | 65,891 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)C1 | 5.763015 |
40002:1119 | 65,892 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)C1 | 4.877436 |
40002:1119 | 65,905 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)C1 | 5.751687 |
40002:1119 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)CCC1 | 5.934014 |
40002:1119 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1 | 5.960877 |
40002:1119 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)c1 | 6.37088 |
40002:1119 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CCCN4CCCC(C)(C)C4)nn3)CC2)cc1 | 6.122516 |
40002:1119 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CCCN3CCCC(C)(C)C3)nn1)CC(C)(C)O2 | 6.431567 |
40002:1119 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)(OC2CCC2)CC1 | 5.970538 |
40002:1119 | 65,938 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)C1 | 4.848353 |
40002:1119 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)C2CCCCC2)c1 | 5.892553 |
40002:1119 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)CC1 | 6.4231 |
40002:1119 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1 | 5.754416 |
40002:1119 | 65,952 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)C1 | 4.770114 |
40002:1119 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1)c1csc2ccccc12 | 6.334495 |
40002:1119 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)CCCOC1 | 5.799396 |
40002:1119 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)c1 | 6.180618 |
40002:1119 | 65,981 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)C1 | 5.480995 |
40002:1119 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)cc1 | 6.301988 |
40002:1119 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1 | 6.010363 |
40002:1119 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1 | 5.927789 |
40002:1119 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)ccc1CS(C)(=O)=O | 6.257405 |
40002:1119 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1)c1ccc2c(c1)OCCO2 | 6.241376 |
40002:1119 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CCCN2CCCC(C)(C)C2)nn1 | 6.182239 |
40002:1119 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)c1C | 6.299582 |
40002:1119 | 66,021 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)C1 | 5.39735 |
40002:1119 | 66,029 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)C1 | 5.567546 |
40002:1119 | 66,039 | CC1(C)CCCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)C1 | 5.233963 |
40002:1119 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CCCN3CCCC(C)(C)C3)nn2)CC1 | 6.207027 |
40002:1146 | 65,807 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)c2n1 | 5.887663 |
40002:1146 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccc(C)nc34)nn2)C(C)C)cc1 | 5.538447 |
40002:1146 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cccc3ccc(C)nc23)nn1)COC | 5.758892 |
40002:1146 | 65,828 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](c4sccc4C)C4CCOCC4)nn3)c2n1 | 6.441598 |
40002:1146 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccc(C)nc23)nn1 | 5.519115 |
40002:1146 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccc(C)nc34)nn2)c1 | 5.600183 |
40002:1146 | 65,841 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](C)C4COc5ccccc5C4)nn3)c2n1 | 6.285907 |
40002:1146 | 65,842 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)c2n1 | 6.178673 |
40002:1146 | 65,843 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)c2n1 | 6.458652 |
40002:1146 | 65,849 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)c2n1 | 6.285972 |
40002:1146 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cccc5ccc(C)nc45)nn3)C2)cc1 | 6.472124 |
40002:1146 | 65,855 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)c2n1 | 6.22536 |
40002:1146 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccc(C)nc23)nn1 | 5.10949 |
40002:1146 | 65,860 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)c2n1 | 5.967404 |
40002:1146 | 65,863 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)c2n1 | 5.441236 |
40002:1146 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cccc5ccc(C)nc45)nn3)COC2)c(C)c1 | 6.501915 |
40002:1146 | 65,867 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4sccc4C)C(C)(C)C)nn3)c2n1 | 6.506847 |
40002:1146 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccc(C)nc23)nn1 | 5.597643 |
40002:1146 | 65,872 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCc4ccccc4CC(C)C)nn3)c2n1 | 5.997572 |
40002:1146 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccc(C)nc23)nn1 | 5.564773 |
40002:1146 | 65,888 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)c2n1 | 5.736437 |
40002:1146 | 65,891 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)c2n1 | 6.246583 |
40002:1146 | 65,892 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)c2n1 | 5.688393 |
40002:1146 | 65,905 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)c2n1 | 6.553244 |
40002:1146 | 65,917 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(c5ccc(C(C)(C)C)cc5C)CCC4)nn3)c2n1 | 6.492272 |
40002:1146 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc3ccc(C)nc23)nn1 | 4.751691 |
40002:1146 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cccc4ccc(C)nc34)nn2)c1 | 6.179904 |
40002:1146 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cccc5ccc(C)nc45)nn3)CC2)cc1 | 5.432876 |
40002:1146 | 65,931 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCC(C)c4cc5c(cc4C)OC(C)(C)C5)nn3)c2n1 | 6.848229 |
40002:1146 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cccc4ccc(C)nc34)nn2)(OC2CCC2)CC1 | 6.156483 |
40002:1146 | 65,938 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)c2n1 | 5.401385 |
40002:1146 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccc(C)nc34)nn2)C2CCCCC2)c1 | 5.904016 |
40002:1146 | 65,942 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NC(Cc4ccsc4)C4CCC(C)CC4)nn3)c2n1 | 6.537195 |
40002:1146 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cccc3ccc(C)nc23)nn1 | 5.220604 |
40002:1146 | 65,952 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)c2n1 | 5.593679 |
40002:1146 | 65,953 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](CC(C)C)c4csc5ccccc45)nn3)c2n1 | 6.578747 |
40002:1146 | 65,960 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CCC(C)C)CCCOC4)nn3)c2n1 | 5.992147 |
40002:1146 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccc(C)nc34)nn2)c1 | 5.849904 |
40002:1146 | 65,981 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)c2n1 | 6.287918 |
40002:1146 | 65,984 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCCc4ccc(OC(C)C)cc4)nn3)c2n1 | 5.784122 |
40002:1146 | 65,986 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)c2n1 | 6.952795 |
40002:1146 | 66,002 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CCCOC4C(C)C)nn3)c2n1 | 5.76955 |
40002:1146 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccc(C)nc34)nn2)ccc1CS(C)(=O)=O | 5.948109 |
40002:1146 | 66,005 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](CC(C)C)c4ccc5c(c4)OCCO5)nn3)c2n1 | 6.758928 |
40002:1146 | 66,010 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5c(C)ccc(C)c54)nn3)c2n1 | 6.332583 |
40002:1146 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccc(C)nc34)nn2)c1C | 5.443238 |
40002:1146 | 66,021 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)c2n1 | 5.777175 |
40002:1146 | 66,029 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)c2n1 | 5.906402 |
40002:1146 | 66,039 | Cc1ccc2cccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)c2n1 | 5.87691 |
40002:1146 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccc(C)nc34)nn2)CC1 | 6.45382 |
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