mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1057 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.257508 |
40002:1057 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)C(C)C)cc1 | 5.630663 |
40002:1057 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1)COC | 5.788329 |
40002:1057 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1)C1CCOCC1 | 5.759677 |
40002:1057 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.430369 |
40002:1057 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)c1 | 5.510278 |
40002:1057 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1)C1COc2ccccc2C1 | 5.679141 |
40002:1057 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.632489 |
40002:1057 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.756304 |
40002:1057 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.234372 |
40002:1057 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(SC(F)F)cc4)nn3)C2)cc1 | 6.177624 |
40002:1057 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.589727 |
40002:1057 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 4.793356 |
40002:1057 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)CCCC1(F)F | 5.759376 |
40002:1057 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.020289 |
40002:1057 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(SC(F)F)cc4)nn3)COC2)c(C)c1 | 6.538021 |
40002:1057 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1)C(C)(C)C | 5.487187 |
40002:1057 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.990413 |
40002:1057 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.627639 |
40002:1057 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.488645 |
40002:1057 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccc(SC(F)F)cc3)nn1)CO2 | 5.370341 |
40002:1057 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.524458 |
40002:1057 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.694388 |
40002:1057 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 6.079706 |
40002:1057 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)CCC1 | 6.031614 |
40002:1057 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.013156 |
40002:1057 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)c1 | 6.029428 |
40002:1057 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(SC(F)F)cc4)nn3)CC2)cc1 | 5.297311 |
40002:1057 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc(SC(F)F)cc3)nn1)CC(C)(C)O2 | 6.377446 |
40002:1057 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)(OC2CCC2)CC1 | 6.193248 |
40002:1057 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.519052 |
40002:1057 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)C2CCCCC2)c1 | 5.746225 |
40002:1057 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)CC1 | 6.072081 |
40002:1057 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.339096 |
40002:1057 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.270795 |
40002:1057 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1)c1csc2ccccc12 | 5.784741 |
40002:1057 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)CCCOC1 | 5.911782 |
40002:1057 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)c1 | 5.602726 |
40002:1057 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)cc1 | 5.500722 |
40002:1057 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)cc1 | 5.754644 |
40002:1057 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 6.241167 |
40002:1057 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.989049 |
40002:1057 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)ccc1CS(C)(=O)=O | 5.54298 |
40002:1057 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1)c1ccc2c(c1)OCCO2 | 5.991778 |
40002:1057 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.784032 |
40002:1057 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)c1C | 5.576923 |
40002:1057 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)CCCC1 | 5.485759 |
40002:1057 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.544751 |
40002:1057 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccc(SC(F)F)cc2)nn1 | 5.357973 |
40002:1057 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)F)cc3)nn2)CC1 | 6.108957 |
40002:1066 | 65,807 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)ccc21 | 6.255782 |
40002:1066 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)C(C)C)cc1 | 5.933147 |
40002:1066 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1)COC | 6.092882 |
40002:1066 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1)C1CCOCC1 | 5.73383 |
40002:1066 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1 | 5.73498 |
40002:1066 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)c1 | 5.560775 |
40002:1066 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1)C1COc2ccccc2C1 | 6.004173 |
40002:1066 | 65,842 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)ccc21 | 6.407772 |
40002:1066 | 65,843 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)ccc21 | 6.482144 |
40002:1066 | 65,849 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)ccc21 | 6.390782 |
40002:1066 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc5c(c4)CCCN5C)nn3)C2)cc1 | 6.304777 |
40002:1066 | 65,855 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)ccc21 | 6.472015 |
40002:1066 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1 | 5.132251 |
40002:1066 | 65,860 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)ccc21 | 5.964062 |
40002:1066 | 65,863 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)ccc21 | 5.794601 |
40002:1066 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc5c(c4)CCCN5C)nn3)COC2)c(C)c1 | 6.57089 |
40002:1066 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1)C(C)(C)C | 6.009994 |
40002:1066 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1 | 6.119503 |
40002:1066 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1 | 6.014466 |
40002:1066 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1 | 5.37356 |
40002:1066 | 65,888 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)ccc21 | 5.698646 |
40002:1066 | 65,891 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)ccc21 | 6.12443 |
40002:1066 | 65,892 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)ccc21 | 5.673692 |
40002:1066 | 65,905 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)ccc21 | 6.55051 |
40002:1066 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)CCC1 | 6.087061 |
40002:1066 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1 | 5.020908 |
40002:1066 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)c1 | 6.174695 |
40002:1066 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc5c(c4)CCCN5C)nn3)CC2)cc1 | 5.240627 |
40002:1066 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc4c(c3)CCCN4C)nn1)CC(C)(C)O2 | 6.51324 |
40002:1066 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)(OC2CCC2)CC1 | 6.098372 |
40002:1066 | 65,938 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)ccc21 | 5.487402 |
40002:1066 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)C2CCCCC2)c1 | 5.768446 |
40002:1066 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)CC1 | 6.149417 |
40002:1066 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1 | 5.531748 |
40002:1066 | 65,952 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)ccc21 | 5.738499 |
40002:1066 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1)c1csc2ccccc12 | 6.276215 |
40002:1066 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)CCCOC1 | 5.952365 |
40002:1066 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)c1 | 6.068883 |
40002:1066 | 65,981 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)ccc21 | 6.229291 |
40002:1066 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)cc1 | 6.113864 |
40002:1066 | 65,986 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)ccc21 | 7.070995 |
40002:1066 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1 | 5.94712 |
40002:1066 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)ccc1CS(C)(=O)=O | 5.791153 |
40002:1066 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1)c1ccc2c(c1)OCCO2 | 6.330842 |
40002:1066 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)CCCN3C)nn1 | 6.082312 |
40002:1066 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)c1C | 5.933037 |
40002:1066 | 66,021 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)ccc21 | 5.809488 |
40002:1066 | 66,029 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)ccc21 | 6.287488 |
40002:1066 | 66,039 | CN1CCCc2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)ccc21 | 5.924734 |
40002:1066 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)CCCN4C)nn2)CC1 | 6.41042 |
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