mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:429 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.755476 |
40002:429 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)C(C)C)cc1 | 5.796402 |
40002:429 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1)COC | 5.90332 |
40002:429 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1)C1CCOCC1 | 5.702307 |
40002:429 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.48504 |
40002:429 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)c1 | 5.482028 |
40002:429 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1)C1COc2ccccc2C1 | 5.89664 |
40002:429 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.94236 |
40002:429 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 6.511706 |
40002:429 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 6.242341 |
40002:429 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncnc5ccncc45)nn3)C2)cc1 | 6.631219 |
40002:429 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 6.252056 |
40002:429 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.260872 |
40002:429 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)CCCC1(F)F | 5.579856 |
40002:429 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.422023 |
40002:429 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncnc5ccncc45)nn3)COC2)c(C)c1 | 6.53562 |
40002:429 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1)C(C)(C)C | 5.939045 |
40002:429 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.602177 |
40002:429 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.907424 |
40002:429 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.626461 |
40002:429 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ncnc4ccncc34)nn1)CO2 | 5.67366 |
40002:429 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.907006 |
40002:429 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.726791 |
40002:429 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 6.508544 |
40002:429 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)CCC1 | 6.460352 |
40002:429 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 4.787065 |
40002:429 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)c1 | 6.143091 |
40002:429 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncnc5ccncc45)nn3)CC2)cc1 | 5.588238 |
40002:429 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ncnc4ccncc34)nn1)CC(C)(C)O2 | 6.638186 |
40002:429 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)(OC2CCC2)CC1 | 6.086228 |
40002:429 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.167307 |
40002:429 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)C2CCCCC2)c1 | 5.998471 |
40002:429 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)CC1 | 6.365833 |
40002:429 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.342623 |
40002:429 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.218212 |
40002:429 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1)c1csc2ccccc12 | 6.331636 |
40002:429 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)CCCOC1 | 6.122952 |
40002:429 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)c1 | 6.002814 |
40002:429 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)cc1 | 5.933497 |
40002:429 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)cc1 | 5.90725 |
40002:429 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 6.721774 |
40002:429 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.99851 |
40002:429 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)ccc1CS(C)(=O)=O | 5.675833 |
40002:429 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1)c1ccc2c(c1)OCCO2 | 6.570783 |
40002:429 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.855533 |
40002:429 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)c1C | 5.459599 |
40002:429 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)CCCC1 | 5.414621 |
40002:429 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.867425 |
40002:429 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ncnc3ccncc23)nn1 | 5.658687 |
40002:429 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4ccncc34)nn2)CC1 | 6.360616 |
40002:430 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.681472 |
40002:430 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)C(C)C)cc1 | 5.681473 |
40002:430 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1)COC | 5.889453 |
40002:430 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1)C1CCOCC1 | 5.623606 |
40002:430 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.406179 |
40002:430 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)c1 | 5.451185 |
40002:430 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1)C1COc2ccccc2C1 | 5.819094 |
40002:430 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.868511 |
40002:430 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 6.429878 |
40002:430 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 6.158341 |
40002:430 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncnc5cnccc45)nn3)C2)cc1 | 6.520055 |
40002:430 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 6.143977 |
40002:430 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.270022 |
40002:430 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)CCCC1(F)F | 5.563686 |
40002:430 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.357746 |
40002:430 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncnc5cnccc45)nn3)COC2)c(C)c1 | 6.47472 |
40002:430 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1)C(C)(C)C | 5.845744 |
40002:430 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.506919 |
40002:430 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.740911 |
40002:430 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.553376 |
40002:430 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ncnc4cnccc34)nn1)CO2 | 5.630046 |
40002:430 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.866623 |
40002:430 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.696798 |
40002:430 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 6.427589 |
40002:430 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)CCC1 | 6.39152 |
40002:430 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 4.771408 |
40002:430 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)c1 | 6.063352 |
40002:430 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncnc5cnccc45)nn3)CC2)cc1 | 5.531831 |
40002:430 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ncnc4cnccc34)nn1)CC(C)(C)O2 | 6.577723 |
40002:430 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)(OC2CCC2)CC1 | 6.044295 |
40002:430 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.163599 |
40002:430 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)C2CCCCC2)c1 | 5.908412 |
40002:430 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)CC1 | 6.256135 |
40002:430 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.280314 |
40002:430 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.170345 |
40002:430 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1)c1csc2ccccc12 | 6.202535 |
40002:430 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)CCCOC1 | 6.034188 |
40002:430 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)c1 | 5.903588 |
40002:430 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)cc1 | 5.767857 |
40002:430 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)cc1 | 5.7892 |
40002:430 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 6.66632 |
40002:430 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.891097 |
40002:430 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)ccc1CS(C)(=O)=O | 5.650757 |
40002:430 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1)c1ccc2c(c1)OCCO2 | 6.428541 |
40002:430 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.787558 |
40002:430 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)c1C | 5.382312 |
40002:430 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)CCCC1 | 5.392602 |
40002:430 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.832566 |
40002:430 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ncnc3cnccc23)nn1 | 5.619722 |
40002:430 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4cnccc34)nn2)CC1 | 6.292772 |
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