mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:8 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.609263 |
40002:8 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)C(C)C)cc1 | 6.043442 |
40002:8 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1)COC | 5.829281 |
40002:8 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1)C1CCOCC1 | 5.582051 |
40002:8 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.587791 |
40002:8 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)c1 | 5.573532 |
40002:8 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1)C1COc2ccccc2C1 | 6.009273 |
40002:8 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.850363 |
40002:8 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 6.113831 |
40002:8 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.882265 |
40002:8 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(N5CCCC5)nn4)nn3)C2)cc1 | 6.28212 |
40002:8 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 6.056034 |
40002:8 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.137165 |
40002:8 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)CCCC1(F)F | 5.144941 |
40002:8 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.532331 |
40002:8 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(N5CCCC5)nn4)nn3)COC2)c(C)c1 | 6.535312 |
40002:8 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1)C(C)(C)C | 6.122207 |
40002:8 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.986686 |
40002:8 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.908864 |
40002:8 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.427631 |
40002:8 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccc(N4CCCC4)nn3)nn1)CO2 | 5.62703 |
40002:8 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.705463 |
40002:8 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.236846 |
40002:8 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 6.192636 |
40002:8 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)CCC1 | 6.111994 |
40002:8 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.182879 |
40002:8 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)c1 | 6.011281 |
40002:8 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(N5CCCC5)nn4)nn3)CC2)cc1 | 5.40238 |
40002:8 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc(N4CCCC4)nn3)nn1)CC(C)(C)O2 | 6.557336 |
40002:8 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)(OC2CCC2)CC1 | 5.760751 |
40002:8 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 4.784006 |
40002:8 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)C2CCCCC2)c1 | 5.804839 |
40002:8 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)CC1 | 6.143124 |
40002:8 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.404121 |
40002:8 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 4.962936 |
40002:8 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1)c1csc2ccccc12 | 6.311424 |
40002:8 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)CCCOC1 | 5.820712 |
40002:8 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)c1 | 6.00685 |
40002:8 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)cc1 | 5.94715 |
40002:8 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)cc1 | 6.055856 |
40002:8 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 6.513257 |
40002:8 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.832794 |
40002:8 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)ccc1CS(C)(=O)=O | 5.757421 |
40002:8 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1)c1ccc2c(c1)OCCO2 | 6.390969 |
40002:8 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.910983 |
40002:8 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)c1C | 5.729335 |
40002:8 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)CCCC1 | 5.043462 |
40002:8 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.813103 |
40002:8 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccc(N3CCCC3)nn2)nn1 | 5.281483 |
40002:8 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)CC1 | 6.188883 |
40002:9 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.572331 |
40002:9 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)C(C)C)cc1 | 6.027515 |
40002:9 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1)COC | 5.718051 |
40002:9 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1)C1CCOCC1 | 5.568477 |
40002:9 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.545232 |
40002:9 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)c1 | 5.567214 |
40002:9 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1)C1COc2ccccc2C1 | 5.991855 |
40002:9 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.805648 |
40002:9 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 6.134543 |
40002:9 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.86201 |
40002:9 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(N5CCCCC5)nn4)nn3)C2)cc1 | 6.25709 |
40002:9 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 6.002515 |
40002:9 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.069863 |
40002:9 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)CCCC1(F)F | 5.077436 |
40002:9 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.535009 |
40002:9 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(N5CCCCC5)nn4)nn3)COC2)c(C)c1 | 6.495497 |
40002:9 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1)C(C)(C)C | 6.076823 |
40002:9 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.942679 |
40002:9 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.903933 |
40002:9 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.384974 |
40002:9 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccc(N4CCCCC4)nn3)nn1)CO2 | 5.605279 |
40002:9 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.685858 |
40002:9 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.203691 |
40002:9 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 6.194762 |
40002:9 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)CCC1 | 6.046768 |
40002:9 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.163286 |
40002:9 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)c1 | 5.974567 |
40002:9 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(N5CCCCC5)nn4)nn3)CC2)cc1 | 5.389206 |
40002:9 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc(N4CCCCC4)nn3)nn1)CC(C)(C)O2 | 6.486635 |
40002:9 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)(OC2CCC2)CC1 | 5.727221 |
40002:9 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 4.744697 |
40002:9 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)C2CCCCC2)c1 | 5.779604 |
40002:9 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)CC1 | 6.143548 |
40002:9 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.362526 |
40002:9 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 4.905633 |
40002:9 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1)c1csc2ccccc12 | 6.305386 |
40002:9 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)CCCOC1 | 5.754409 |
40002:9 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)c1 | 5.968536 |
40002:9 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)cc1 | 5.872725 |
40002:9 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)cc1 | 6.05378 |
40002:9 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 6.404244 |
40002:9 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.773209 |
40002:9 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)ccc1CS(C)(=O)=O | 5.698455 |
40002:9 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1)c1ccc2c(c1)OCCO2 | 6.368694 |
40002:9 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.86961 |
40002:9 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)c1C | 5.704969 |
40002:9 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)CCCC1 | 5.001887 |
40002:9 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.759085 |
40002:9 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccc(N3CCCCC3)nn2)nn1 | 5.242029 |
40002:9 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)CC1 | 6.140563 |
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