mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:374 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.203354 |
40002:374 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)C(C)C)cc1 | 5.405071 |
40002:374 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1)COC | 5.573373 |
40002:374 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1)C1CCOCC1 | 5.448084 |
40002:374 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.20813 |
40002:374 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)c1 | 5.16155 |
40002:374 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1)C1COc2ccccc2C1 | 5.61048 |
40002:374 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.393816 |
40002:374 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.78604 |
40002:374 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.378186 |
40002:374 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccn(Cc5ccccc5)n4)nn3)C2)cc1 | 6.141851 |
40002:374 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.599665 |
40002:374 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 4.761801 |
40002:374 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)CCCC1(F)F | 5.212504 |
40002:374 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 4.966572 |
40002:374 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccn(Cc5ccccc5)n4)nn3)COC2)c(C)c1 | 6.484096 |
40002:374 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1)C(C)(C)C | 5.297082 |
40002:374 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.53329 |
40002:374 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.474946 |
40002:374 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.342195 |
40002:374 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccn(Cc4ccccc4)n3)nn1)CO2 | 5.495547 |
40002:374 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.616319 |
40002:374 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.215889 |
40002:374 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 6.047838 |
40002:374 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)CCC1 | 6.175561 |
40002:374 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 4.752539 |
40002:374 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)c1 | 5.783995 |
40002:374 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccn(Cc5ccccc5)n4)nn3)CC2)cc1 | 5.291315 |
40002:374 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccn(Cc4ccccc4)n3)nn1)CC(C)(C)O2 | 6.420116 |
40002:374 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)(OC2CCC2)CC1 | 5.686317 |
40002:374 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.196219 |
40002:374 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)C2CCCCC2)c1 | 5.555227 |
40002:374 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)CC1 | 5.805907 |
40002:374 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 4.883899 |
40002:374 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.038793 |
40002:374 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1)c1csc2ccccc12 | 5.796757 |
40002:374 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)CCCOC1 | 5.566705 |
40002:374 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)c1 | 5.531423 |
40002:374 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)cc1 | 5.310452 |
40002:374 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)cc1 | 5.576215 |
40002:374 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 6.052707 |
40002:374 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.61652 |
40002:374 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)ccc1CS(C)(=O)=O | 5.698911 |
40002:374 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1)c1ccc2c(c1)OCCO2 | 5.974106 |
40002:374 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.684055 |
40002:374 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)c1C | 5.21066 |
40002:374 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)CCCC1 | 5.402949 |
40002:374 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.325033 |
40002:374 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccn(Cc3ccccc3)n2)nn1 | 5.293726 |
40002:374 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccn(Cc4ccccc4)n3)nn2)CC1 | 6.029022 |
40002:376 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 4.929323 |
40002:376 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)C(C)C)cc1 | 5.173692 |
40002:376 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1)COC | 5.467188 |
40002:376 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1)C1CCOCC1 | 5.134327 |
40002:376 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.162558 |
40002:376 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)c1 | 4.804982 |
40002:376 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1)C1COc2ccccc2C1 | 5.134059 |
40002:376 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.063763 |
40002:376 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.142796 |
40002:376 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 4.740895 |
40002:376 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnn(C(F)(F)F)c4)nn3)C2)cc1 | 5.74259 |
40002:376 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.15475 |
40002:376 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.147957 |
40002:376 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)CCCC1(F)F | 5.57779 |
40002:376 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 4.539437 |
40002:376 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnn(C(F)(F)F)c4)nn3)COC2)c(C)c1 | 6.37302 |
40002:376 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1)C(C)(C)C | 5.2916 |
40002:376 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.563326 |
40002:376 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.117787 |
40002:376 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.167182 |
40002:376 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cnn(C(F)(F)F)c3)nn1)CO2 | 5.164807 |
40002:376 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.048307 |
40002:376 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.24941 |
40002:376 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.237757 |
40002:376 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)CCC1 | 5.818421 |
40002:376 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 4.692257 |
40002:376 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)c1 | 5.355824 |
40002:376 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnn(C(F)(F)F)c4)nn3)CC2)cc1 | 4.862495 |
40002:376 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cnn(C(F)(F)F)c3)nn1)CC(C)(C)O2 | 6.192349 |
40002:376 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)(OC2CCC2)CC1 | 5.816717 |
40002:376 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 4.975954 |
40002:376 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)C2CCCCC2)c1 | 5.273726 |
40002:376 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)CC1 | 5.505023 |
40002:376 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.105527 |
40002:376 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.128573 |
40002:376 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1)c1csc2ccccc12 | 5.169119 |
40002:376 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)CCCOC1 | 5.607151 |
40002:376 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)c1 | 5.076468 |
40002:376 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)cc1 | 5.23315 |
40002:376 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)cc1 | 5.192025 |
40002:376 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.972117 |
40002:376 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.617498 |
40002:376 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)ccc1CS(C)(=O)=O | 5.379315 |
40002:376 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1)c1ccc2c(c1)OCCO2 | 5.601264 |
40002:376 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.424599 |
40002:376 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)c1C | 4.974054 |
40002:376 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)CCCC1 | 5.169102 |
40002:376 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.066857 |
40002:376 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cnn(C(F)(F)F)c2)nn1 | 5.030972 |
40002:376 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C(F)(F)F)c3)nn2)CC1 | 5.548721 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.