mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1246 | 65,807 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)C1 | 5.369982 |
40002:1246 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)C(C)C)cc1 | 6.441557 |
40002:1246 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1)COC | 5.897384 |
40002:1246 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1)C1CCOCC1 | 5.999844 |
40002:1246 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1 | 5.891166 |
40002:1246 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)c1 | 6.380502 |
40002:1246 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1)C1COc2ccccc2C1 | 6.418589 |
40002:1246 | 65,842 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)C1 | 5.556745 |
40002:1246 | 65,843 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)C1 | 5.753106 |
40002:1246 | 65,849 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)C1 | 5.701926 |
40002:1246 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CCCN4CCC(C)(C)C4)nn3)C2)cc1 | 6.49088 |
40002:1246 | 65,855 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)C1 | 5.43778 |
40002:1246 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1 | 5.403081 |
40002:1246 | 65,860 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)C1 | 5.331129 |
40002:1246 | 65,863 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)C1 | 5.138566 |
40002:1246 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CCCN4CCC(C)(C)C4)nn3)COC2)c(C)c1 | 6.658505 |
40002:1246 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1)C(C)(C)C | 6.337794 |
40002:1246 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1 | 6.564057 |
40002:1246 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1 | 6.205223 |
40002:1246 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1 | 6.295635 |
40002:1246 | 65,888 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)C1 | 4.991983 |
40002:1246 | 65,891 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)C1 | 5.870687 |
40002:1246 | 65,892 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)C1 | 4.914554 |
40002:1246 | 65,905 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)C1 | 5.83994 |
40002:1246 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)CCC1 | 6.036447 |
40002:1246 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1 | 6.019311 |
40002:1246 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)c1 | 6.476134 |
40002:1246 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CCCN4CCC(C)(C)C4)nn3)CC2)cc1 | 6.182238 |
40002:1246 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CCCN3CCC(C)(C)C3)nn1)CC(C)(C)O2 | 6.563166 |
40002:1246 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)(OC2CCC2)CC1 | 6.092747 |
40002:1246 | 65,938 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)C1 | 4.903009 |
40002:1246 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)C2CCCCC2)c1 | 5.994025 |
40002:1246 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)CC1 | 6.513139 |
40002:1246 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1 | 5.86146 |
40002:1246 | 65,952 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)C1 | 4.957163 |
40002:1246 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1)c1csc2ccccc12 | 6.492347 |
40002:1246 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)CCCOC1 | 5.950358 |
40002:1246 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)c1 | 6.30129 |
40002:1246 | 65,981 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)C1 | 5.577722 |
40002:1246 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)cc1 | 6.418149 |
40002:1246 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1 | 6.166701 |
40002:1246 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1 | 6.108008 |
40002:1246 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)ccc1CS(C)(=O)=O | 6.317453 |
40002:1246 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1)c1ccc2c(c1)OCCO2 | 6.397202 |
40002:1246 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CCCN2CCC(C)(C)C2)nn1 | 6.341627 |
40002:1246 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)c1C | 6.40081 |
40002:1246 | 66,021 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)C1 | 5.43429 |
40002:1246 | 66,029 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)C1 | 5.628379 |
40002:1246 | 66,039 | CC1(C)CCN(CCCc2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)C1 | 5.329364 |
40002:1246 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CCCN3CCC(C)(C)C3)nn2)CC1 | 6.267826 |
40002:1251 | 65,807 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cn1 | 5.449499 |
40002:1251 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)C(C)C)cc1 | 5.630105 |
40002:1251 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1)COC | 5.802203 |
40002:1251 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1)C1CCOCC1 | 6.03519 |
40002:1251 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1 | 5.599518 |
40002:1251 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)c1 | 5.846225 |
40002:1251 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1)C1COc2ccccc2C1 | 6.101387 |
40002:1251 | 65,842 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cn1 | 5.922713 |
40002:1251 | 65,843 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cn1 | 5.873861 |
40002:1251 | 65,849 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cn1 | 5.82208 |
40002:1251 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(N(C)C)nc4)nn3)C2)cc1 | 6.417381 |
40002:1251 | 65,855 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cn1 | 5.837464 |
40002:1251 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1 | 5.29656 |
40002:1251 | 65,860 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)cn1 | 6.189763 |
40002:1251 | 65,863 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cn1 | 5.073543 |
40002:1251 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(N(C)C)nc4)nn3)COC2)c(C)c1 | 6.710845 |
40002:1251 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1)C(C)(C)C | 5.777694 |
40002:1251 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1 | 6.044201 |
40002:1251 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1 | 5.774166 |
40002:1251 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1 | 5.95266 |
40002:1251 | 65,888 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)cn1 | 5.596853 |
40002:1251 | 65,891 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cn1 | 5.920057 |
40002:1251 | 65,892 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cn1 | 5.341874 |
40002:1251 | 65,905 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cn1 | 5.928407 |
40002:1251 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)CCC1 | 6.087056 |
40002:1251 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1 | 5.080972 |
40002:1251 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)c1 | 6.391566 |
40002:1251 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(N(C)C)nc4)nn3)CC2)cc1 | 5.586601 |
40002:1251 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc(N(C)C)nc3)nn1)CC(C)(C)O2 | 6.464567 |
40002:1251 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)(OC2CCC2)CC1 | 6.178041 |
40002:1251 | 65,938 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cn1 | 5.368527 |
40002:1251 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)C2CCCCC2)c1 | 6.023124 |
40002:1251 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)CC1 | 6.353044 |
40002:1251 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1 | 5.645748 |
40002:1251 | 65,952 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cn1 | 5.489052 |
40002:1251 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1)c1csc2ccccc12 | 6.161527 |
40002:1251 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)CCCOC1 | 5.803038 |
40002:1251 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)c1 | 6.035855 |
40002:1251 | 65,981 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)cn1 | 5.792514 |
40002:1251 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)cc1 | 5.92632 |
40002:1251 | 65,986 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)cn1 | 6.599027 |
40002:1251 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1 | 6.176978 |
40002:1251 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)ccc1CS(C)(=O)=O | 6.055539 |
40002:1251 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1)c1ccc2c(c1)OCCO2 | 6.295885 |
40002:1251 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc(N(C)C)nc2)nn1 | 6.11905 |
40002:1251 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)c1C | 5.616899 |
40002:1251 | 66,021 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)cn1 | 5.678108 |
40002:1251 | 66,029 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cn1 | 5.800598 |
40002:1251 | 66,039 | CN(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cn1 | 5.333377 |
40002:1251 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N(C)C)nc3)nn2)CC1 | 6.480372 |
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