SMILES stringlengths 19 90 | Deep SMILES stringlengths 17 95 | SELFIES stringlengths 75 279 | SAFE stringlengths 19 104 | Group SELFIES stringlengths 73 282 | DBPP float64 0 1 | RA float64 0 0.99 | SYBA float64 -89.22 201 | QED float64 0.14 0.95 | SA float64 1.5 6.28 | NP float64 -3.66 2.11 | logP float64 -4.52 3.94 | Weight float64 250 350 | Rings float64 0 7 | gsk3b_current float64 0 0 | jnk3_current float64 0 0.41 | drd2_current float64 0 1 | Celecoxib float64 0 0.4 | Troglitazone float64 0.02 0.28 | Thiothixene float64 0.01 0.4 | Aripiprazole float64 0.1 0.69 | Albuterol float64 0.08 0.7 | Mestranol float64 0.02 0.47 | Median 1 float64 0 0.24 | Median 2 float64 0 0.23 | c7h8n2o2 float64 0 0.65 | c9h10n2o2pf2cl float64 0 0.83 | Osimertinib float64 0 0.8 | Fexofenadine float64 0 0.68 | Ranolazine float64 0 0.17 | Perindopril float64 0 0.48 | Amlodipine float64 0 0.55 | Sitagliptin float64 0 0.47 | Zaleplon float64 0 0.58 | valsartan_smarts float64 0 0 | Deco Hop float64 0.5 0.87 | Scaffold Hop float64 0.07 0.51 | Penalized logP float64 -33.39 2.7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC[C@@H](NC(=O)NCCN1CCC(C)(C)C1)C1CCOCC1 | CC[C@@H]NC=O)NCCNCCCC)C)C5))))))))))CCCOCC6 | [C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1] | N16CCC(C)(C)C1.C17CCOCC1.CC[C@@H]47.C23=O.C5C6.N24.N35 | [C][C][CH1][Branch][N][C][=Branch][=O][pop][N][C][C][N][C][C][C][Branch][C][pop][Branch][C][pop][C][Ring1][#Branch][pop][C][C][C][O][C][C][Ring1][=Branch] | 0.004668 | 0.293186 | 62.302492 | 0.7907 | 3.12287 | -0.726259 | 2.2227 | 311.47 | 2 | 0 | 0.01 | 0.009696 | 0.023077 | 0.096296 | 0.105263 | 0.295082 | 0.137457 | 0.192371 | 0.143444 | 0.060132 | 0 | 0 | 0.03512 | 0.053052 | 0.020411 | 0.007931 | 0.107844 | 0.000012 | 0 | 0 | 0.757052 | 0.343989 | -0.077935 |
COC[C@H](C)N[C@@H]1CCCN(C(=O)CCCC(F)(F)F)C1 | COC[C@H]C)N[C@@H]CCCNC=O)CCCCF)F)F))))))C6 | [C][O][C][C@H1][Branch1][C][C][N][C@@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C] | C2(=O)CCCC(F)(F)F.[C@@H]15CCCN2C1.C3[C@@H]4C.CO3.N45 | [C][O][C][CH1][Branch][C][pop][N][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][C][C][C][C][Branch][F][pop][Branch][F][pop][F][pop][C][Ring2][Ring1][C] | 0.001159 | 0.916273 | 67.225459 | 0.784575 | 3.173932 | -1.223763 | 2.3345 | 310.36 | 1 | 0 | 0 | 0.003715 | 0.084746 | 0.067164 | 0.083969 | 0.215054 | 0.144928 | 0.188518 | 0.10949 | 0.055463 | 0 | 0 | 0.006837 | 0.009639 | 0.010841 | 0.007882 | 0.005744 | 0.000067 | 0.002005 | 0 | 0.758383 | 0.346 | -0.06125 |
O=C(c1cnnc(O)c1)N1CCO[C@@H](c2nn[nH]n2)C1 | O=CccnncO)c6))))))NCCO[C@@H]cnn[nH]n5)))))C6 | [O][=C][Branch1][N][C][=C][N][=N][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][O][C@@H1][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][Ring1][O] | c14cnnc(O)c1.N13CCO[C@@H]5C1.c15nn[nH]n1.O=C34 | [O][=C][Branch][C][=C][N][=N][C][Branch][O][pop][=C][Ring1][#Branch][pop][N][C][C][O][CH1][Branch][C][N][=N][N][N][=Ring1][Branch][pop][C][Ring1][=C] | 0.025389 | 0.778945 | 41.334407 | 0.707667 | 3.630759 | -1.879418 | -1.091 | 277.244 | 3 | 0 | 0.02 | 0.002477 | 0.075 | 0.099237 | 0.091603 | 0.201058 | 0.227273 | 0.137353 | 0.067206 | 0.084997 | 0.000335 | 0.093014 | 0.647758 | 0.464935 | 0.00015 | 0.273861 | 0.282843 | 0 | 0.000121 | 0 | 0.789401 | 0.392872 | -2.997551 |
O=C(CC1CC1)NS(=O)(=O)c1cnn([C@H]2CCOC2)c1 | O=CCCCC3))))NS=O)=O)ccnn[C@H]CCOC5)))))c5 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][C][=Ring1][#Branch2] | S4(=O)(=O)c1cnn6c1.[C@H]16CCOC1.O=C3C5.C15CC1.N34 | [O][=C][Branch][C][C][C][C][Ring1][Ring1][pop][N][S][=Branch][=O][pop][=Branch][=O][pop][C][C][=N][N][Branch][CH1][C][C][O][C][Ring1][Branch][pop][C][=Ring1][=N] | 0.00209 | 0.854347 | 52.894696 | 0.852209 | 3.216324 | -1.278004 | 0.4495 | 299.352 | 3 | 0 | 0 | 0.001717 | 0.094828 | 0.075758 | 0.119048 | 0.282486 | 0.162963 | 0.127624 | 0.089744 | 0.085783 | 0 | 0.002809 | 0.609132 | 0.472894 | 0.002697 | 0.144622 | 0.269408 | 0.000034 | 0.018292 | 0 | 0.774643 | 0.370572 | -1.426316 |
CC[C@H](C)C(=O)N1CC[C@@](O)(CNC(=O)CN(C)S(C)(=O)=O)C1 | CC[C@H]C)C=O)NCC[C@@]O)CNC=O)CNC)SC)=O)=O)))))))C5 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][P] | N12CC[C@]7(O)C1.CC[C@H](C)C2=O.C3(=O)C5.S6(C)(=O)=O.N56C.C47.N34 | [C][C][CH1][Branch][C][pop][C][=Branch][=O][pop][N][C][C][C][Branch][O][pop][Branch][C][N][C][=Branch][=O][pop][C][N][Branch][C][pop][S][Branch][C][pop][=Branch][=O][pop][=O][pop][C][Ring2][Ring1][Ring2] | 0.002022 | 0.796923 | 67.155925 | 0.613249 | 3.431281 | -1.176112 | -0.9965 | 349.453 | 1 | 0 | 0.01 | 0.000671 | 0.056452 | 0.097744 | 0.132813 | 0.209974 | 0.172043 | 0.151585 | 0.1125 | 0.06746 | 0 | 0 | 0.606306 | 0.47126 | 0.000207 | 0.008452 | 0.00593 | 0 | 0.000125 | 0 | 0.757929 | 0.345315 | -2.692346 |
CCC(=O)N1CCCC[C@H]1C(=O)N(C)C1CC(NC(=O)C2CCC2)C1 | CCC=O)NCCCC[C@H]6C=O)NC)CCCNC=O)CCCC4))))))C4 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][O] | N13CCCC[C@H]18.C16CC7C1.CCC3=O.C19CCC1.C48=O.N46C.C59=O.N57 | [C][C][C][=Branch][=O][pop][N][C][C][C][C][CH1][Branch][C][=Branch][=O][pop][N][Branch][C][pop][C][C][C][Branch][N][C][=Branch][=O][pop][C][C][C][C][Ring1][Ring2][pop][C][Ring1][=C][pop][Ring1][=Branch] | 0.002211 | 0.938194 | 79.902746 | 0.820955 | 2.954683 | -1.325206 | 1.6832 | 349.475 | 3 | 0 | 0.02 | 0.002628 | 0.02963 | 0.054795 | 0.092857 | 0.197531 | 0.115385 | 0.161967 | 0.107225 | 0.058786 | 0 | 0 | 0.179429 | 0.261866 | 0.014777 | 0.009609 | 0.286513 | 0.000335 | 0.000001 | 0 | 0.757386 | 0.344494 | -0.252291 |
CCC(C)(C)c1n[nH]c(=NCc2ccc(F)c(F)c2)o1 | CCCC)C)cn[nH]c=NCccccF)cF)c6))))))))o5 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][C][=Branch1][P][=N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][O][Ring1][#C] | c13n[nH]c(=NC4)o1.c14ccc(F)c(F)c1.CCC3(C)C | [C][C][C][Branch][C][pop][Branch][C][pop][C][=N][N][C][=Branch][=N][C][C][=C][C][=C][Branch][F][pop][C][Branch][F][pop][=C][Ring1][O][pop][O][Ring2][Ring1][C] | 0.001148 | 0.842695 | 39.429668 | 0.935982 | 3.196712 | -1.472436 | 3.0694 | 281.306 | 2 | 0 | 0.03 | 0.003099 | 0.145455 | 0.155738 | 0.129032 | 0.372372 | 0.333333 | 0.135708 | 0.043033 | 0.099753 | 0 | 0.0016 | 0.028028 | 0.051953 | 0.044182 | 0.223607 | 0.141443 | 0.000741 | 0.087519 | 0 | 0.786994 | 0.389235 | 0.423788 |
Cc1n[nH]cc1C(=O)N[C@@H](C)CNC(=O)[C@@H]1CCCS1(=O)=O | Ccn[nH]cc5C=O)N[C@@H]C)CNC=O)[C@@H]CCCS5=O)=O | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | [C@@H]16CCCS1(=O)=O.Cc1n[nH]cc17.[C@H]4(C)C5.C27=O.C36=O.N24.N35 | [C][C][=N][N][C][=C][Branch][C][=Branch][=O][pop][N][CH1][Branch][C][pop][C][N][C][=Branch][=O][pop][CH1][C][C][C][S][=Branch][=O][pop][=Branch][=O][pop][Ring1][Branch][pop][Ring1][Branch] | 0.002859 | 0.570939 | 44.777832 | 0.674542 | 4.13928 | -1.30789 | -0.47018 | 328.394 | 2 | 0 | 0 | 0.001061 | 0.065041 | 0.097744 | 0.08209 | 0.260163 | 0.172043 | 0.128025 | 0.1125 | 0.07236 | 0 | 0.000009 | 0.645497 | 0.480685 | 0.000551 | 0.151521 | 0.128995 | 0 | 0.023905 | 0 | 0.525425 | 0.371754 | -3.174808 |
C#C[C@H](C)N(C)C(=O)Cn1cc(Br)c(O)nc1=O | C#C[C@H]C)NC)C=O)CnccBr)cO)nc6=O | [C][#C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][Branch1][C][O][=N][C][Ring1][Branch2][=O] | n14cc(Br)c(O)nc1=O.C#C[C@@H]3C.C2(=O)C4.N23C | [C][#C][CH1][Branch][C][pop][N][Branch][C][pop][C][=Branch][=O][pop][C][N][C][=C][Branch][Br][pop][C][Branch][O][pop][=N][C][=Branch][=O][pop][Ring1][O] | 0.00311 | 0.910312 | 33.136617 | 0.808427 | 3.934127 | -0.991529 | 0.1915 | 314.139 | 1 | 0 | 0.02 | 0.001799 | 0.082569 | 0.099174 | 0.1 | 0.206897 | 0.25974 | 0.131148 | 0.070423 | 0.06846 | 0.001621 | 0.319619 | 0.310775 | 0.278753 | 0.001289 | 0.117953 | 0.005715 | 0.000002 | 0.000925 | 0 | 0.768854 | 0.361823 | -2.467361 |
O=C(NCCC1CCC1)C(=O)NCc1cc[nH]n1 | O=CNCCCCCC4)))))))C=O)NCccc[nH]n5 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][NH1][N][=Ring1][Branch1] | O=C2C3=O.c16cc[nH]n1.C17CCC1.C4C7.N24.N35.C56 | [O][=C][Branch][N][C][C][C][C][C][C][Ring1][Ring2][pop][C][=Branch][=O][pop][N][C][C][C][=C][N][N][=Ring1][Branch] | 0.003586 | 0.640893 | 88.187964 | 0.658186 | 2.816677 | -1.650229 | 0.3323 | 250.302 | 2 | 0 | 0.01 | 0.000849 | 0.06087 | 0.096 | 0.088 | 0.239316 | 0.172549 | 0.129991 | 0.088175 | 0.07684 | 0 | 0.001576 | 0.521297 | 0.483428 | 0.002284 | 0.148025 | 0.134033 | 0.000016 | 0.016568 | 0 | 0.76366 | 0.353975 | -1.028558 |
CCC1(C(=O)N2CC[C@H]3CCN(c4nc(C)ns4)[C@@H]3C2)CCCC1 | CCCC=O)NCC[C@H]CCNcncC)ns5)))))[C@@H]5C9))))))))))CCCC5 | [C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][N][Branch1][O][C][=N][C][Branch1][C][C][=N][S][Ring1][=Branch1][C@@H1][Ring1][O][C][Ring1][#C][C][C][C][C][Ring2][Ring1][=Branch1] | N15CC[C@H]2CCN6[C@@H]2C1.C178CCCC1.c16nc(C)ns1.C57=O.CC8 | [C][C][C][Branch][C][=Branch][=O][pop][N][C][C][CH1][C][C][N][Branch][C][=N][C][Branch][C][pop][=N][S][Ring1][=Branch][pop][CH1][Branch][C][Ring2][Ring1][C][pop][Ring1][=C][pop][C][C][C][C][Ring2][Ring1][N] | 0.00154 | 0.7057 | 28.213861 | 0.841274 | 3.697322 | -0.779847 | 3.24412 | 348.516 | 4 | 0 | 0 | 0.014213 | 0.052632 | 0.091549 | 0.107914 | 0.218905 | 0.142395 | 0.213333 | 0.113074 | 0.077105 | 0 | 0 | 0.014238 | 0.034533 | 0.053777 | 0.15454 | 0.105011 | 0.000001 | 0.00014 | 0 | 0.764974 | 0.355961 | -0.054997 |
CCCOc1ncccc1CNC(=O)c1nc[nH]n1 | CCCOcncccc6CNC=O)cnc[nH]n5 | [C][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1] | c14ncccc17.c16nc[nH]n1.CCC3.C26=O.O34.C57.N25 | [C][C][C][O][C][=N][C][=C][C][=C][Branch][C][N][C][=Branch][=O][pop][C][N][=C][N][N][=Ring1][Branch][pop][Ring1][=Branch] | 0.000767 | 0.947979 | 128.352885 | 0.806138 | 2.828038 | -2.145034 | 0.9185 | 261.285 | 2 | 0 | 0.02 | 0.002238 | 0.095652 | 0.119048 | 0.102362 | 0.271186 | 0.253968 | 0.152889 | 0.021124 | 0.09124 | 0.000001 | 0.02175 | 0.666353 | 0.463354 | 0.005684 | 0.309277 | 0.155457 | 0.001249 | 0.013598 | 0 | 0.7804 | 0.379271 | -0.633494 |
CCOc1ccc(CN2C[C@H](c3cn(C)cn3)[C@@H](N)C2)cc1F | CCOccccCNC[C@H]ccnC)cn5)))))[C@@H]N)C5))))))cc6F | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C@H1][Branch1][O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C@@H1][Branch1][C][N][C][Ring1][N][C][=C][Ring2][Ring1][Ring1][F] | c15ccc7cc1F.N16C[C@H]8[C@@H](N)C1.c18cn(C)cn1.CC4.O45.C67 | [C][C][O][C][=C][C][=C][Branch][C][N][C][CH1][Branch][C][=C][N][Branch][C][pop][C][=N][Ring1][=Branch][pop][CH1][Branch][N][pop][C][Ring1][#C][pop][C][=C][Branch][F][pop][Ring2][Ring1][=Branch] | 0.017941 | 0.862589 | 58.516085 | 0.91448 | 3.342695 | -1.271411 | 1.8846 | 318.396 | 3 | 0 | 0.04 | 0.07605 | 0.142857 | 0.161538 | 0.171875 | 0.39886 | 0.296296 | 0.247759 | 0.068182 | 0.140869 | 0 | 0 | 0.062488 | 0.080521 | 0.016514 | 0.311086 | 0.393029 | 0.012113 | 0.037066 | 0 | 0.789535 | 0.393075 | -0.577387 |
CC#CCN1CC2(C[C@@H](NC(=O)c3ccn(C)c3)CO2)C1 | CC#CCNCCC[C@@H]NC=O)cccnC)c5)))))))CO5))))C4 | [C][C][#C][C][N][C][C][Branch2][Ring1][Branch2][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][O][Ring1][=C][C][Ring1][P] | N15CC2(C[C@@H]6CO2)C1.c17ccn(C)c1.CC#CC5.C47=O.N46 | [C][C][#C][C][N][C][C][Branch][C][CH1][Branch][N][C][=Branch][=O][pop][C][C][=C][N][Branch][C][pop][C][=Ring1][=Branch][pop][C][O][Ring1][P][pop][C][Ring2][Ring1][Ring2] | 0.001038 | 0.113791 | 44.973455 | 0.829218 | 4.210622 | -0.286107 | 0.6215 | 287.363 | 3 | 0 | 0.01 | 0.064642 | 0.065574 | 0.10687 | 0.133858 | 0.330484 | 0.207407 | 0.245989 | 0.091301 | 0.091401 | 0 | 0 | 0.019935 | 0.022861 | 0.001923 | 0.122626 | 0.311086 | 0.000004 | 0.096831 | 0 | 0.772568 | 0.367435 | -2.499288 |
CCOc1ccc(C(=O)N2CC[C@H]2CNC(=O)[C@@H]2CCNC2=O)cn1 | CCOccccC=O)NCC[C@H]4CNC=O)[C@@H]CCNC5=O))))))))))))))cn6 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][=N][Ring2][Ring1][=Branch1] | c16ccc9cn1.[C@@H]18CCNC1=O.N13CC[C@H]1%10.C39=O.C48=O.CC5.O56.C7%10.N47 | [C][C][O][C][=C][C][=C][Branch][C][=Branch][=O][pop][N][C][C][CH1][Branch][C][N][C][=Branch][=O][pop][CH1][C][C][N][C][=Branch][=O][pop][Ring1][Branch][pop][Ring1][Ring2][pop][C][=N][Ring2][Ring1][N] | 0.002142 | 0.718193 | 62.513402 | 0.703433 | 3.372703 | -1.477556 | -0.0529 | 346.387 | 3 | 0 | 0.02 | 0.000903 | 0.100775 | 0.154412 | 0.138686 | 0.325459 | 0.228956 | 0.217195 | 0.092737 | 0.132954 | 0 | 0 | 0.698534 | 0.558331 | 0.001304 | 0.161732 | 0.417855 | 0 | 0.045495 | 0 | 0.773781 | 0.369269 | -1.964198 |
Cc1ccnc(C(=O)NC[C@H](CO)Nc2nccnc2C#N)n1 | CcccncC=O)NC[C@H]CO))Ncnccnc6C#N)))))))))))))n6 | [C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][=N][Ring2][Ring1][=Branch1] | c16nccnc1C#N.Cc1ccnc7n1.C4[C@@H]5CO.C37=O.N34.N56 | [C][C][=C][C][=N][C][Branch][C][=Branch][=O][pop][N][C][CH1][Branch][C][O][pop][N][C][=N][C][=C][N][=C][Branch][C][#N][pop][Ring1][=Branch][pop][=N][Ring2][Ring1][N] | 0.001774 | 0.818814 | 64.219273 | 0.65784 | 3.338984 | -1.22405 | -0.3505 | 313.321 | 2 | 0 | 0.03 | 0.004218 | 0.105691 | 0.110294 | 0.094891 | 0.190476 | 0.22695 | 0.145455 | 0.032967 | 0.071362 | 0 | 0.000956 | 0.70585 | 0.459549 | 0.000673 | 0.266207 | 0.131093 | 0 | 0.043667 | 0 | 0.806118 | 0.418134 | -2.131229 |
CNC(=O)NCCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 | CNC=O)NCCOC=O)cccc[nH]ccc5c9))CCCC6 | [C][N][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][Ring1][Branch2] | c19ccc2[nH]c3c(c2c1)CCCC3.C56=O.C8C7.C49=O.CN5.N68.O47 | [C][N][C][=Branch][=O][pop][N][C][C][O][C][=Branch][=O][pop][C][=C][C][=C][N][C][=C][Branch][C][=Branch][=C][Ring1][N][pop][Ring1][Branch][pop][C][C][C][C][Ring1][O] | 0.005749 | 0.926714 | 125.547311 | 0.596858 | 2.340293 | -1.034446 | 2.1325 | 315.373 | 3 | 0 | 0.12 | 0.003053 | 0.113821 | 0.160305 | 0.152672 | 0.352617 | 0.275362 | 0.191388 | 0.054436 | 0.132193 | 0 | 0 | 0.417594 | 0.508606 | 0.031728 | 0.388922 | 0.449089 | 0.119161 | 0.116639 | 0 | 0.780475 | 0.379384 | 0.79806 |
COC[C@H](C)C(=O)N1CCCC[C@@H]1CN(C)Cc1cc(OC)no1 | COC[C@H]C)C=O)NCCCC[C@@H]6CNC)CcccOC))no5 | [C][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][Branch1][Ring1][O][C][=N][O][Ring1][#Branch1] | N12CCCC[C@@H]17.C3[C@H](C)C2=O.c18cc4no1.N56C.CO3.C57.C68.O4C | [C][O][C][CH1][Branch][C][pop][C][=Branch][=O][pop][N][C][C][C][C][CH1][Branch][C][N][Branch][C][pop][C][C][=C][C][Branch][O][C][pop][=N][O][Ring1][#Branch][pop][Ring1][=Branch] | 0.001704 | 0.383285 | 75.446258 | 0.719063 | 3.510092 | -1.325076 | 1.7786 | 339.436 | 2 | 0 | 0.03 | 0.007243 | 0.061538 | 0.108696 | 0.134328 | 0.309333 | 0.190476 | 0.249221 | 0.116279 | 0.086553 | 0 | 0 | 0.185689 | 0.241868 | 0.018074 | 0.164521 | 0.130065 | 0.001619 | 0.000027 | 0 | 0.777133 | 0.374334 | -0.85212 |
CC(C)(C#N)CCCCOC(=O)CCc1cncnc1 | CCC)C#N))CCCCOC=O)CCccncnc6 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1] | CC(C)(C#N)CCCC3.c14cncnc1.C2(=O)CC4.O23 | [C][C][Branch][C][pop][Branch][C][#N][pop][C][C][C][C][O][C][=Branch][=O][pop][C][C][C][=C][N][=C][N][=C][Ring1][=Branch] | 0.000791 | 0.965886 | 84.577634 | 0.538242 | 2.532611 | -0.285613 | 2.67248 | 275.352 | 1 | 0 | 0.02 | 0.001883 | 0.067227 | 0.083969 | 0.068182 | 0.310345 | 0.214559 | 0.212885 | 0.034496 | 0.053601 | 0 | 0.000002 | 0.236151 | 0.36681 | 0.0501 | 0.107551 | 0.006773 | 0.045018 | 0.078812 | 0 | 0.769745 | 0.36317 | 0.943799 |
C[C@@]1(NC(=O)NCCCN2C(=O)CNC2=O)CC=CCC1 | C[C@@]NC=O)NCCCNC=O)CNC5=O))))))))))))CC=CCC6 | [C][C@@][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C][C][=C][C][C][Ring2][Ring1][Ring2] | C[C@@]15CC=CCC1.N17C(=O)CNC1=O.C6CC7.C34=O.N35.N46 | [C][C][Branch][N][C][=Branch][=O][pop][N][C][C][C][N][C][=Branch][=O][pop][C][N][C][=Branch][=O][pop][Ring1][=Branch][pop][C][C][=C][C][C][Ring2][Ring1][#Branch] | 0.027739 | 0.720511 | 36.567125 | 0.396408 | 3.510577 | -0.599674 | 0.7263 | 294.355 | 2 | 0 | 0 | 0.002315 | 0.065574 | 0.132813 | 0.116279 | 0.21164 | 0.111111 | 0.138958 | 0.078135 | 0.0981 | 0 | 0 | 0.552293 | 0.489997 | 0.004421 | 0.006615 | 0.119598 | 0.000271 | 0.020925 | 0 | 0.757781 | 0.345091 | -1.586358 |
Cc1ccoc1C(=O)N1CC[C@H]1CNC(=O)[C@H]1CNC(=O)N1 | Ccccoc5C=O)NCC[C@H]4CNC=O)[C@H]CNC=O)N5 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1] | Cc1ccoc16.[C@H]15CNC(=O)N1.N12CC[C@H]17.C26=O.C35=O.C47.N34 | [C][C][C][=C][O][C][Branch][C][=Branch][=O][pop][N][C][C][CH1][Branch][C][N][C][=Branch][=O][pop][CH1][C][N][C][=Branch][=O][pop][N][Ring1][=Branch][pop][Ring1][Ring2][pop][=Ring1][Branch] | 0.001571 | 0.388652 | 34.33421 | 0.703872 | 3.66755 | -0.690142 | -0.39988 | 306.322 | 3 | 0 | 0 | 0.001474 | 0.090164 | 0.129771 | 0.113636 | 0.268817 | 0.184397 | 0.162679 | 0.095637 | 0.10715 | 0 | 0.000114 | 0.686132 | 0.51929 | 0.000663 | 0.140832 | 0.373288 | 0 | 0.067711 | 0 | 0.766903 | 0.358876 | -2.559846 |
CCCc1cc(C(=O)N2C[C@H](NC(=O)C(C)(C)C)CC[C@@H]2C)ccn1 | CCCcccC=O)NC[C@H]NC=O)CC)C)C))))CC[C@@H]6C))))))))ccn6 | [C][C][C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@H1][Ring1][=N][C][=C][C][=N][Ring2][Ring1][=Branch1] | N13C[C@H]5CC[C@@H]1C.c17cc6ccn1.C4(=O)C(C)(C)C.CCC7.C36=O.N45 | [C][C][C][C][=C][C][Branch][C][=Branch][=O][pop][N][C][CH1][Branch][N][C][=Branch][=O][pop][C][Branch][C][pop][Branch][C][pop][C][pop][C][C][CH1][Branch][C][pop][Ring1][S][pop][=C][C][=N][Ring2][Ring1][N] | 0.002714 | 0.90353 | 81.092466 | 0.911424 | 3.184159 | -1.390194 | 3.1895 | 345.487 | 2 | 0 | 0.01 | 0.003909 | 0.103175 | 0.124088 | 0.133333 | 0.293963 | 0.252632 | 0.275132 | 0.121252 | 0.111348 | 0 | 0 | 0.063836 | 0.15529 | 0.07338 | 0.159523 | 0.142856 | 0.000002 | 0.000001 | 0 | 0.767122 | 0.359207 | 0.522581 |
C[C@@H](C(N)=O)N1CCN(CCN(C)C(=O)c2ccncn2)CC1 | C[C@@H]CN)=O))NCCNCCNC)C=O)cccncn6))))))))))CC6 | [C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N14CCN5CC1.c17ccncn1.C[C@H]4C(N)=O.C5C6.N36C.C37=O | [C][CH1][Branch][C][Branch][N][pop][=O][pop][N][C][C][N][Branch][C][C][N][Branch][C][pop][C][=Branch][=O][pop][C][=C][C][=N][C][=N][Ring1][=Branch][pop][C][C][Ring2][Ring1][Branch] | 0.021839 | 0.507619 | 88.565111 | 0.725203 | 2.892536 | -1.981189 | -0.96 | 320.397 | 2 | 0 | 0.02 | 0.022357 | 0.08871 | 0.094891 | 0.231405 | 0.31694 | 0.196491 | 0.178628 | 0.081395 | 0.101136 | 0 | 0 | 0.697988 | 0.580462 | 0.000244 | 0.139633 | 0.131617 | 0 | 0.006142 | 0 | 0.766949 | 0.358945 | -2.02055 |
CO[C@H](CNCCCNC(=O)[C@H]1CN(C)C(=O)N1)C1CCC1 | CO[C@H]CNCCCNC=O)[C@H]CNC)C=O)N5))))))))))))CCCC4 | [C][O][C@H1][Branch2][Ring1][Branch2][C][N][C][C][C][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][Ring1][Ring2] | [C@H]17CN(C)C(=O)N1.[C@H]38C4.C5CC6.C18CCC1.C27=O.CO3.N45.N26 | [C][O][CH1][Branch][C][N][C][C][C][N][C][=Branch][=O][pop][CH1][C][N][Branch][C][pop][C][=Branch][=O][pop][N][Ring1][#Branch][pop][C][C][C][C][Ring1][Ring2] | 0.01963 | 0.690607 | 16.929164 | 0.52021 | 3.641943 | -0.024625 | -0.079 | 312.414 | 2 | 0 | 0.01 | 0.000978 | 0.03937 | 0.097015 | 0.097744 | 0.208333 | 0.154386 | 0.176871 | 0.125 | 0.091017 | 0 | 0 | 0.43027 | 0.433623 | 0.001103 | 0.008191 | 0.128469 | 0 | 0.000091 | 0 | 0.762255 | 0.351852 | -2.30541 |
CC(C)N1CCC[C@@H]1CNC(=O)[C@H](C)NC(N)=O | CCC)NCCC[C@@H]5CNC=O)[C@H]C)NCN)=O | [C][C][Branch1][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][C][N][=O] | N14CCC[C@@H]17.C2(=O)[C@@H]6C.CC4C.C3(N)=O.C57.N25.N36 | [C][C][Branch][C][pop][N][C][C][C][CH1][Branch][C][N][C][=Branch][=O][pop][CH1][Branch][C][pop][N][C][Branch][N][pop][=O][pop][Ring1][Branch] | 0.225186 | 0.705639 | 43.288563 | 0.648385 | 3.103342 | -1.291441 | 0.0322 | 256.35 | 1 | 0 | 0 | 0.007787 | 0.04386 | 0.072 | 0.090164 | 0.27381 | 0.160643 | 0.131148 | 0.148522 | 0.058448 | 0 | 0 | 0.525899 | 0.436132 | 0.001255 | 0.008723 | 0.005969 | 0 | 0.001798 | 0 | 0.756258 | 0.34279 | -1.581706 |
C=CCCC(=O)NC1CCN(CCNC(=O)c2cnn(CC)n2)CC1 | C=CCCC=O)NCCCNCCNC=O)ccnnCC))n5)))))))))CC6 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1][C][C][Ring2][Ring1][C] | C17CCN5CC1.C=CCCC3=O.c18cnn9n1.C5C6.C48=O.N37.N46.C9C | [C][=C][C][C][C][=Branch][=O][pop][N][C][C][C][N][Branch][C][C][N][C][=Branch][=O][pop][C][C][=N][N][Branch][C][C][pop][N][=Ring1][#Branch][pop][C][C][Ring2][Ring1][Branch] | 0.00871 | 0.855824 | 96.268935 | 0.636868 | 2.650292 | -1.705228 | 0.5746 | 348.451 | 2 | 0 | 0.02 | 0.017215 | 0.059701 | 0.068027 | 0.147059 | 0.287179 | 0.125786 | 0.165517 | 0.080902 | 0.080838 | 0 | 0 | 0.632734 | 0.560958 | 0.00378 | 0.14895 | 0.123545 | 0.000003 | 0.000066 | 0 | 0.776382 | 0.373199 | -0.660012 |
O=C(NCC[C@@H]1CCNC1)c1ncnc2ccsc12 | O=CNCC[C@@H]CCNC5))))))))cncncccsc95 | [O][=C][Branch1][O][N][C][C][C@@H1][C][C][N][C][Ring1][Branch1][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1] | c15ncnc2ccsc12.[C@@H]16CCNC1.O=C35.C4C6.N34 | [O][=C][Branch][N][C][C][CH1][C][C][N][C][Ring1][Branch][pop][C][=N][C][=N][C][C][=C][S][C][Ring1][N][=Ring1][Branch] | 0.003918 | 0.746845 | 22.999844 | 0.886068 | 3.100563 | -1.49241 | 1.4207 | 276.365 | 3 | 0 | 0.05 | 0.011542 | 0.076271 | 0.11811 | 0.110236 | 0.204301 | 0.269841 | 0.152078 | 0.074893 | 0.085087 | 0 | 0.007173 | 0.174652 | 0.224391 | 0.010201 | 0.307941 | 0.342997 | 0.043268 | 0.032814 | 0 | 0.779412 | 0.377778 | -0.610321 |
CCc1c(C(=O)N[C@@H](C)CNCc2ccon2)cnn1C | CCccC=O)N[C@@H]C)CNCcccon5)))))))))))cnn5C | [C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][C][=C][O][N][=Ring1][Branch1][C][=N][N][Ring2][Ring1][C][C] | c18c7cnn1C.c19ccon1.[C@H]4(C)C5.C37=O.CC8.N34.N56.C69 | [C][C][C][=C][Branch][C][=Branch][=O][pop][N][CH1][Branch][C][pop][C][N][C][C][C][=C][O][N][=Ring1][Branch][pop][C][=N][N][Branch][C][pop][Ring2][Ring1][Branch] | 0.003348 | 0.956907 | 61.083556 | 0.790724 | 3.250406 | -2.103137 | 0.8786 | 291.355 | 2 | 0 | 0 | 0.017905 | 0.092437 | 0.10687 | 0.116279 | 0.236559 | 0.337349 | 0.161209 | 0.060241 | 0.091675 | 0 | 0.000001 | 0.543976 | 0.434153 | 0.005327 | 0.347404 | 0.139045 | 0.002159 | 0.044278 | 0 | 0.78564 | 0.38719 | -1.168039 |
NC(=O)C(=O)N1C[C@@H]2CC[C@@H](NC(=O)c3ccccn3)[C@H]2C1 | NC=O)C=O)NC[C@@H]CC[C@@H]NC=O)cccccn6))))))))[C@H]5C8 | [N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][=C][C][Ring1][P] | N14C[C@@H]2CC[C@@H]6[C@H]2C1.c17ccccn1.NC(=O)C4=O.C57=O.N56 | [N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][CH1][C][C][CH1][Branch][N][C][=Branch][=O][pop][C][=C][C][=C][C][=N][Ring1][=Branch][pop][CH1][Branch][C][Ring2][Ring1][Ring2][pop][Ring1][P] | 0.033565 | 0.780853 | 35.068494 | 0.720619 | 3.428217 | -0.741694 | -0.4663 | 302.334 | 3 | 0 | 0.02 | 0.000385 | 0.090164 | 0.080292 | 0.122137 | 0.322222 | 0.217391 | 0.175859 | 0.089622 | 0.088936 | 0 | 0.000069 | 0.717211 | 0.526817 | 0.000591 | 0.159296 | 0.373288 | 0 | 0.134436 | 0 | 0.758819 | 0.346659 | -2.319019 |
CC(=O)Nc1cccnc1C(=O)NC[C@@H](O)CC(C)C | CC=O)Nccccnc6C=O)NC[C@@H]O)CCC)C | [C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C][Branch1][C][C][C] | c15cccnc16.C4[C@@H](O)CC(C)C.CC2=O.C36=O.N25.N34 | [C][C][=Branch][=O][pop][N][C][=C][C][=C][N][=C][Branch][C][=Branch][=O][pop][N][C][CH1][Branch][O][pop][C][C][Branch][C][pop][C][pop][Ring1][=Branch] | 0.007139 | 0.930646 | 78.092123 | 0.72883 | 2.68747 | -0.756051 | 1.1768 | 279.34 | 1 | 0 | 0 | 0.000369 | 0.086957 | 0.111111 | 0.112 | 0.287356 | 0.316667 | 0.169257 | 0.076839 | 0.071278 | 0 | 0.000003 | 0.65303 | 0.495972 | 0.008938 | 0.140946 | 0.00731 | 0.006093 | 0.049993 | 0 | 0.770438 | 0.364218 | -0.284766 |
Cc1cc(CC(=O)N2CCCN(CC(=O)NC(N)=O)CC2)n[nH]1 | CcccCC=O)NCCCNCC=O)NCN)=O)))))CC7)))))))))n[nH]5 | [C][C][=C][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][C][Ring1][=C][=N][NH1][Ring2][Ring1][=Branch1] | N13CCCN6CC1.Cc1cc7n[nH]1.C7C3=O.C6C4=O.C5(N)=O.N45 | [C][C][=C][C][Branch][C][C][=Branch][=O][pop][N][C][C][C][N][Branch][C][C][=Branch][=O][pop][N][C][Branch][N][pop][=O][pop][C][C][Ring1][P][pop][=N][N][Ring2][Ring1][N] | 0.050881 | 0.949846 | 100.323801 | 0.654947 | 2.43854 | -2.311445 | -1.01018 | 322.369 | 2 | 0 | 0.02 | 0.01299 | 0.08871 | 0.086957 | 0.164063 | 0.372881 | 0.14966 | 0.135177 | 0.055674 | 0.097483 | 0 | 0 | 0.6756 | 0.543889 | 0.000219 | 0.153416 | 0.12693 | 0 | 0.012446 | 0 | 0.765882 | 0.357332 | -5.007107 |
CNC(=O)CN1CC(CNC(=O)C23CCN(CC2)C3)C1 | CNC=O)CNCCCNC=O)CCCNCC6))C5))))))))C4 | [C][N][C][=Branch1][C][=O][C][N][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][#C] | C128CCN(CC1)C2.N16CC9C1.C4(=O)C6.C58=O.CN4.C79.N57 | [C][N][C][=Branch][=O][pop][C][N][C][C][Branch][C][N][C][=Branch][=O][pop][C][C][C][N][Branch][C][C][Ring1][=Branch][pop][C][Ring1][#Branch][pop][C][Ring2][Ring1][C] | 0.002317 | 0.453209 | 13.652751 | 0.669235 | 3.686708 | -0.820869 | -1.1238 | 280.372 | 3 | 0 | 0.01 | 0.012285 | 0.03252 | 0.075758 | 0.110236 | 0.282486 | 0.099291 | 0.149306 | 0.080582 | 0.064385 | 0 | 0 | 0.132661 | 0.174418 | 0.000119 | 0.0072 | 0.285133 | 0 | 0.0048 | 0 | 0.761727 | 0.351054 | -3.087542 |
CO[C@H](C)C(=O)N1C[C@@H]2C(NC(=O)Cc3ccoc3)[C@H]2C1 | CO[C@H]C)C=O)NC[C@@H]CNC=O)Ccccoc5))))))))[C@H]3C6 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][O][C][=Ring1][Branch1][C@H1][Ring1][N][C][Ring1][#C] | N14C[C@@H]2C7[C@H]2C1.[C@@H]6(C)C4=O.c18ccoc1.C5(=O)C8.CO6.N57 | [C][O][CH1][Branch][C][pop][C][=Branch][=O][pop][N][C][CH1][C][Branch][N][C][=Branch][=O][pop][C][C][C][=C][O][C][=Ring1][Branch][pop][CH1][Branch][C][Ring2][Ring1][C][pop][Ring1][#C] | 0.00209 | 0.833432 | 40.129639 | 0.854057 | 3.751077 | -0.362679 | 0.43 | 292.335 | 3 | 0 | 0 | 0.001013 | 0.07438 | 0.124031 | 0.099237 | 0.288889 | 0.207407 | 0.197403 | 0.099223 | 0.082846 | 0 | 0.000005 | 0.260832 | 0.285896 | 0.002321 | 0.156864 | 0.377964 | 0.000055 | 0.073036 | 0 | 0.765907 | 0.357371 | -2.081471 |
O=C(NCCC1(O)CCC1)[C@H]1CCS(=O)(=O)N1 | O=CNCCCO)CCC4)))))))[C@H]CCS=O)=O)N5 | [O][=C][Branch1][=N][N][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1] | [C@H]14CCS(=O)(=O)N1.C15(O)CCC1.O=C24.C3C5.N23 | [O][=C][Branch][N][C][C][C][Branch][O][pop][C][C][C][Ring1][Branch][pop][CH1][C][C][S][=Branch][=O][pop][=Branch][=O][pop][N][Ring1][#Branch] | 0.093791 | 0.749898 | -0.209943 | 0.61158 | 3.785949 | 0.185952 | -0.9006 | 262.331 | 2 | 0 | 0 | 0.000888 | 0.017391 | 0.090909 | 0.065041 | 0.235988 | 0.146341 | 0.116761 | 0.101896 | 0.053122 | 0 | 0.003388 | 0.606022 | 0.457294 | 0.000224 | 0.007552 | 0.097029 | 0 | 0.001591 | 0 | 0.758268 | 0.345828 | -3.050991 |
CCCNC(=O)N1CCC[C@]2(CCCN(CCN(C)C)C2)C1 | CCCNC=O)NCCC[C@]CCCNCCNC)C))))C6)))))C6 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@][Branch1][P][C][C][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Ring1][O][C][Ring1][S] | N14CCC[C@]2(CCCN6C2)C1.CCC5.C34=O.C6C7.N7(C)C.N35 | [C][C][C][N][C][=Branch][=O][pop][N][C][C][C][C][Branch][C][C][C][N][Branch][C][C][N][Branch][C][pop][C][pop][C][Ring1][=C][pop][C][Ring2][Ring1][Ring1] | 0.034867 | 0.9394 | 69.762 | 0.84209 | 3.365697 | -1.463266 | 1.8456 | 310.486 | 2 | 0 | 0 | 0.026522 | 0.023077 | 0.072464 | 0.148438 | 0.281843 | 0.107744 | 0.144314 | 0.08802 | 0.061294 | 0 | 0 | 0.005465 | 0.006098 | 0.008401 | 0.007705 | 0.107844 | 0 | 0 | 0 | 0.758021 | 0.345455 | -0.632173 |
CCS(=O)(=O)NCC(=O)NC[C@H](C)N(C)CC1CC1 | CCS=O)=O)NCC=O)NC[C@H]C)NC)CCCC3 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][C][Ring1][Ring1] | CCS7(=O)=O.C3C2=O.C4[C@@H]5C.N56C.C18CC1.N37.N24.C68 | [C][C][S][=Branch][=O][pop][=Branch][=O][pop][N][C][C][=Branch][=O][pop][N][C][CH1][Branch][C][pop][N][Branch][C][pop][C][C][C][C][Ring1][Ring1] | 0.002133 | 0.94165 | 71.648437 | 0.615087 | 2.986595 | -1.860074 | -0.2278 | 291.417 | 1 | 0 | 0.03 | 0.002075 | 0.052174 | 0.079365 | 0.115702 | 0.269006 | 0.139535 | 0.131907 | 0.127788 | 0.058749 | 0 | 0 | 0.368979 | 0.331725 | 0.00076 | 0.00815 | 0.006185 | 0 | 0.000818 | 0 | 0.757513 | 0.344686 | -1.622912 |
CC[C@@H]1CCCN1c1nnc(-c2cnn(C)c2)n1CCC(C)C | CC[C@@H]CCCN5cnnc-ccnnC)c5)))))n5CCCC)C | [C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Ring1][O][C][C][C][Branch1][C][C][C] | c13nnc6n14.[C@@H]15CCCN13.c16cnn(C)c1.C4CC(C)C.CC5 | [C][C][CH1][C][C][C][N][Branch][C][=N][N][=C][Branch][C][C][=N][N][Branch][C][pop][C][=Ring1][=Branch][pop][N][Branch][C][C][C][Branch][C][pop][C][pop][Ring1][=C][pop][Ring1][Branch] | 0.002017 | 0.747262 | 50.325223 | 0.821505 | 3.209902 | -1.751078 | 3.1035 | 316.453 | 3 | 0 | 0.04 | 0.01955 | 0.070866 | 0.10219 | 0.136364 | 0.237726 | 0.210526 | 0.212471 | 0.118459 | 0.099392 | 0 | 0 | 0.021685 | 0.044895 | 0.049864 | 0.377964 | 0.317451 | 0.000007 | 0.000104 | 0 | 0.769428 | 0.36269 | 0.431738 |
CCCN[C@H](CNC(=O)C1(F)CCCC1)c1ccccc1OC | CCCN[C@H]CNC=O)CF)CCCC5))))))))cccccc6OC | [C][C][C][N][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c18ccccc13.C17(F)CCCC1.[C@H]58C6.CCC4.C27=O.N45.N26.O3C | [C][C][C][N][CH1][Branch][C][N][C][=Branch][=O][pop][C][Branch][F][pop][C][C][C][C][Ring1][=Branch][pop][C][=C][C][=C][C][=C][Branch][O][C][pop][Ring1][=Branch] | 0.003338 | 0.737814 | 62.342666 | 0.772938 | 3.080598 | -0.525885 | 3.1344 | 322.424 | 2 | 0 | 0 | 0.002666 | 0.088 | 0.135338 | 0.162791 | 0.413793 | 0.333333 | 0.30719 | 0.084966 | 0.109216 | 0 | 0 | 0.019113 | 0.043679 | 0.064524 | 0.148248 | 0.161732 | 0.000008 | 0.00083 | 0 | 0.772978 | 0.368056 | 0.608411 |
COC(=O)/C=C/c1ccc(OC)c(OCCC(C)(C)C#N)c1 | COC=O)/C=C/ccccOC))cOCCCC)C)C#N))))))c6 | [C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][O][C][C][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][S] | C=6c1ccc4c5c1.C3CC(C)(C)C#N.C2(=O)C=6.CO2.O4C.O35 | [C][O][C][=Branch][=O][pop][/C][=C][/C][=C][C][=C][Branch][O][C][pop][C][Branch][O][C][C][C][Branch][C][pop][Branch][C][pop][C][#N][pop][=C][Ring2][Ring1][Ring1] | 0.027614 | 0.927772 | 116.793743 | 0.571281 | 2.348883 | 0.199057 | 3.20008 | 303.358 | 1 | 0 | 0.02 | 0.000195 | 0.10084 | 0.131783 | 0.124031 | 0.40118 | 0.313725 | 0.288947 | 0.045568 | 0.087516 | 0 | 0 | 0.116516 | 0.250591 | 0.081782 | 0.099919 | 0.008011 | 0.001011 | 0.096209 | 0 | 0.766128 | 0.357704 | 1.532063 |
O=C(Cc1cc[nH]n1)NC[C@@H]1CCCN(C(=O)CCn2cnnn2)C1 | O=CCccc[nH]n5))))))NC[C@@H]CCCNC=O)CCncnnn5))))))))C6 | [O][=C][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][#C] | [C@@H]18CCCN4C1.c17cc[nH]n1.C4(=O)CC6.n16cnnn1.O=C3C7.N35.C58 | [O][=C][Branch][C][C][C][=C][N][N][=Ring1][Branch][pop][N][C][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][C][C][N][C][=N][N][=N][Ring1][Branch][pop][C][Ring2][Ring1][C] | 0.002373 | 0.845128 | 133.772703 | 0.689207 | 3.429909 | -2.68164 | -0.6162 | 346.395 | 3 | 0 | 0.04 | 0.001726 | 0.066667 | 0.089041 | 0.120567 | 0.246914 | 0.150943 | 0.142961 | 0.061629 | 0.089484 | 0 | 0 | 0.657324 | 0.548419 | 0.000454 | 0.377964 | 0.357519 | 0 | 0.007258 | 0 | 0.778839 | 0.376913 | -2.425558 |
CCOc1ccc(NC(=O)[C@H]2C[C@]23CCOC3)c(C)c1 | CCOccccNC=O)[C@H]C[C@]3CCOC5)))))))))cC)c6 | [C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][P] | c16ccc7c(C)c1.[C@H]18C[C@]12CCOC2.C48=O.CC5.O56.N47 | [C][C][O][C][=C][C][=C][Branch][N][C][=Branch][=O][pop][CH1][C][C][Branch][C][C][O][C][Ring1][Branch][pop][Ring1][Ring1][pop][C][Branch][C][pop][=C][Ring2][Ring1][Ring2] | 0.002968 | 0.336354 | 79.190237 | 0.918806 | 3.559636 | -1.015062 | 2.75882 | 275.348 | 3 | 0 | 0.01 | 0.000213 | 0.103448 | 0.191667 | 0.136 | 0.512821 | 0.285714 | 0.320917 | 0.09934 | 0.115104 | 0 | 0.000001 | 0.016136 | 0.028656 | 0.036126 | 0.134033 | 0.406469 | 0.000288 | 0.086689 | 0 | 0.766968 | 0.358974 | -0.228158 |
CN(C)Cc1cccc(C(=O)N(C)C2CCCCC2)c1 | CNC)CcccccC=O)NC)CCCCCC6))))))))c6 | [C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S] | c17cccc6c1.C15CCCCC1.CN4C.C36=O.N35C.C47 | [C][N][Branch][C][pop][C][C][=C][C][=C][C][Branch][C][=Branch][=O][pop][N][Branch][C][pop][C][C][C][C][C][C][Ring1][=Branch][pop][=C][Ring2][Ring1][Ring1] | 0.00581 | 0.859314 | 100.97318 | 0.841794 | 1.972391 | -1.499177 | 3.1529 | 274.408 | 2 | 0 | 0 | 0.002469 | 0.094828 | 0.136 | 0.184874 | 0.369048 | 0.35 | 0.267399 | 0.125656 | 0.100262 | 0 | 0 | 0.000267 | 0.000384 | 0.021809 | 0.154302 | 0.140832 | 0 | 0.003947 | 0 | 0.762524 | 0.352258 | 1.950858 |
C[C@H](NC(=O)Nc1ccc2c(c1)C(=O)OC2)C1CCOCC1 | C[C@H]NC=O)Ncccccc6)C=O)OC5)))))))))))CCCOCC6 | [C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1] | c16ccc2c(c1)C(=O)OC2.C17CCOCC1.C[C@H]57.C34=O.N35.N46 | [C][CH1][Branch][N][C][=Branch][=O][pop][N][C][=C][C][=C][C][=Branch][=C][Ring1][=Branch][pop][C][=Branch][=O][pop][O][C][Ring1][#Branch][pop][C][C][C][O][C][C][Ring1][=Branch] | 0.001213 | 0.85335 | 83.507345 | 0.840069 | 2.896743 | -0.752961 | 2.2936 | 304.346 | 3 | 0 | 0.02 | 0.000647 | 0.107438 | 0.128788 | 0.138462 | 0.361582 | 0.30303 | 0.214521 | 0.108434 | 0.116151 | 0 | 0.000001 | 0.287715 | 0.412155 | 0.037148 | 0.135464 | 0.34641 | 0.128926 | 0.109583 | 0 | 0.777415 | 0.37476 | 0.242788 |
CO[C@H](C(=O)N1CCC[C@@]2(CCN(Cc3nnn(C)n3)C2)C1)C1CC1 | CO[C@H]C=O)NCCC[C@@]CCNCcnnnC)n5))))))C5))))C6)))))))CCC3 | [C][O][C@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@@][Branch2][Ring1][Ring2][C][C][N][Branch1][N][C][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][N][C][Ring1][P][C][C][C][Ring1][Ring1] | N14CCC[C@@]2(CCN6C2)C1.c17nnn(C)n1.[C@H]58C4=O.C18CC1.CO5.C67 | [C][O][CH1][Branch][C][=Branch][=O][pop][N][C][C][C][C][Branch][C][C][N][Branch][C][C][N][=N][N][Branch][C][pop][N][=Ring1][=Branch][pop][C][Ring1][#C][pop][C][Ring2][Ring1][Ring2][pop][C][C][C][Ring1][Ring1] | 0.003846 | 0.425182 | 42.628048 | 0.768949 | 4.252847 | -0.89773 | 0.4496 | 348.451 | 4 | 0 | 0 | 0.008754 | 0.044118 | 0.075342 | 0.106383 | 0.22716 | 0.098765 | 0.184704 | 0.110561 | 0.074314 | 0 | 0 | 0.324184 | 0.385479 | 0.002653 | 0.144587 | 0.09903 | 0.000003 | 0.000057 | 0 | 0.773518 | 0.368871 | -2.669794 |
C[C@@H]1CCCC[C@@H]1OCC(=O)Nc1cccc2nc(O)[nH]c12 | C[C@@H]CCCC[C@@H]6OCC=O)NcccccncO)[nH]c95 | [C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][N][=C][Branch1][C][O][NH1][C][Ring1][#Branch2][=Ring1][=Branch1] | c16cccc2nc(O)[nH]c12.C[C@@H]1CCCC[C@@H]15.C4C3=O.O45.N36 | [C][CH1][C][C][C][C][CH1][Branch][O][C][C][=Branch][=O][pop][N][C][=C][C][=C][C][N][=C][Branch][O][pop][N][C][Ring1][=N][=Ring1][=Branch][pop][Ring1][=Branch] | 0.001076 | 0.903293 | 75.834512 | 0.810216 | 3.341999 | -0.856121 | 2.8023 | 303.362 | 3 | 0 | 0.03 | 0.00044 | 0.098361 | 0.146154 | 0.129771 | 0.361582 | 0.284644 | 0.193705 | 0.10777 | 0.115464 | 0 | 0 | 0.404904 | 0.568633 | 0.071611 | 0.418854 | 0.384111 | 0.013936 | 0.101453 | 0 | 0.776669 | 0.373634 | 0.063262 |
CCCCC(=O)[C@H](C)Nc1ccnc(N(C)C)n1 | CCCCC=O)[C@H]C)NcccncNC)C))n6 | [C][C][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=Branch2] | CCCCC(=O)[C@@H]2C.c13ccnc4n1.N4(C)C.N23 | [C][C][C][C][C][=Branch][=O][pop][CH1][Branch][C][pop][N][C][=C][C][=N][C][Branch][N][Branch][C][pop][C][pop][=N][Ring1][N] | 0.001352 | 0.801475 | 64.504507 | 0.802788 | 3.034225 | -0.87241 | 2.1023 | 250.346 | 1 | 0 | 0.02 | 0.007564 | 0.071429 | 0.097561 | 0.116667 | 0.243478 | 0.253165 | 0.164794 | 0.068493 | 0.070393 | 0 | 0.000002 | 0.069002 | 0.091231 | 0.019535 | 0.139045 | 0.006733 | 0.018689 | 0.018325 | 0 | 0.767207 | 0.359335 | -0.055526 |
Ic1cnc(-c2cccnc2)s1 | Iccnc-ccccnc6))))))s5 | [I][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O] | Ic1cnc3s1.c13cccnc1 | [I][C][=C][N][=C][Branch][C][=C][C][=C][N][=C][Ring1][=Branch][pop][S][Ring1][=C] | 0.95437 | 0.844507 | 47.561738 | 0.754061 | 2.606575 | -1.75631 | 2.8097 | 288.113 | 2 | 0 | 0 | 0.005955 | 0.115789 | 0.080357 | 0.100917 | 0.186916 | 0.169014 | 0.062016 | 0 | 0.065663 | 0.22313 | 0.022093 | 0.000473 | 0.000417 | 0.011739 | 0 | 0.108745 | 0 | 0 | 0 | 0.760007 | 0.348455 | 0.950732 |
Cc1cn(C)nc1C(=O)N[C@@H]1CN(Cc2nnn(C)n2)C[C@@H]1O | CccnC)nc5C=O)N[C@@H]CNCcnnnC)n5))))))C[C@@H]5O | [C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][N][C][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][C@@H1][Ring1][N][O] | Cc1cn(C)nc16.[C@@H]15CN4C[C@@H]1O.c17nnn(C)n1.C36=O.N35.C47 | [C][C][=C][N][Branch][C][pop][N][=C][Branch][C][=Branch][=O][pop][N][CH1][C][N][Branch][C][C][N][=N][N][Branch][C][pop][N][=Ring1][=Branch][pop][C][CH1][Branch][O][pop][Ring1][#C][pop][Ring1][=Branch] | 0.004612 | 0.828061 | 50.799538 | 0.684818 | 3.734744 | -1.718608 | -1.77288 | 320.357 | 3 | 0 | 0.02 | 0.008138 | 0.08 | 0.102941 | 0.11194 | 0.215385 | 0.196491 | 0.142749 | 0.106487 | 0.090325 | 0 | 0.000001 | 0.6756 | 0.463313 | 0.00004 | 0.340151 | 0.318689 | 0 | 0.009616 | 0 | 0.781812 | 0.381405 | -3.597707 |
CCN1CCOC[C@@H]1C(=O)N1CCC(CO)(NC(=O)C(N)=O)CC1 | CCNCCOC[C@@H]6C=O)NCCCCO))NC=O)CN)=O))))CC6 | [C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C][Ring1][=C] | N12CCC57CC1.N14CCOC[C@@H]16.C3(=O)C(N)=O.C26=O.CC4.C7O.N35 | [C][C][N][C][C][O][C][CH1][Branch][C][=Branch][=O][pop][N][C][C][C][Branch][C][O][pop][Branch][N][C][=Branch][=O][pop][C][Branch][N][pop][=O][pop][C][C][Ring1][P][pop][Ring1][=Branch] | 0.094702 | 0.069593 | 26.060105 | 0.491878 | 3.412625 | -0.507456 | -2.3379 | 342.396 | 2 | 0 | 0.01 | 0.00193 | 0.037879 | 0.085714 | 0.10219 | 0.285714 | 0.132013 | 0.164103 | 0.078735 | 0.071064 | 0 | 0 | 0.647867 | 0.536915 | 0.000012 | 0.008227 | 0.111342 | 0 | 0.00041 | 0 | 0.759431 | 0.347584 | -3.605178 |
Cc1cccc(OCCNC(=O)[C@@H]2[C@@H]3Cc4ccccc4[C@H]32)c1 | CcccccOCCNC=O)[C@@H][C@@H]Ccccccc6[C@H]9%10)))))))))))))))c6 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=Branch2][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | [C@@H]19[C@@H]2Cc3ccccc3[C@@H]12.Cc1cccc7c1.C6C8.C59=O.O67.N58 | [C][C][=C][C][=C][C][Branch][O][C][C][N][C][=Branch][=O][pop][CH1][CH1][C][C][=C][C][=C][C][=C][Branch][CH1][Ring1][=N][Ring1][N][pop][Ring1][=Branch][pop][=C][Ring2][Ring1][N] | 0.000675 | 0.870259 | 73.233067 | 0.8622 | 3.095346 | -0.557326 | 3.07592 | 307.393 | 4 | 0 | 0.01 | 0.001031 | 0.179487 | 0.167939 | 0.19685 | 0.483776 | 0.272401 | 0.268707 | 0.060523 | 0.118523 | 0 | 0 | 0.003854 | 0.007071 | 0.034599 | 0.308607 | 0.172684 | 0.000002 | 0.139845 | 0 | 0.766941 | 0.358932 | 0.549945 |
CCOC(=O)[C@]1(COC)CCCN(C(=O)[C@@H](C)[C@@H](C)CC)C1 | CCOC=O)[C@]COC)))CCCNC=O)[C@@H]C)[C@@H]C)CC)))))C6 | [C][C][O][C][=Branch1][C][=O][C@][Branch1][Ring2][C][O][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][C][C][Ring1][P] | [C@@]167CCCN3C1.C3(=O)[C@@H](C)[C@@H](C)CC.C26=O.CC4.O24.C57.O5C | [C][C][O][C][=Branch][=O][pop][C][Branch][C][O][C][pop][C][C][C][N][Branch][C][=Branch][=O][pop][CH1][Branch][C][pop][CH1][Branch][C][pop][C][C][pop][C][Ring2][Ring1][Ring2] | 0.017093 | 0.855003 | 41.457152 | 0.677654 | 3.586929 | 0.04374 | 2.4869 | 313.438 | 1 | 0 | 0.01 | 0.000752 | 0.031746 | 0.10687 | 0.099237 | 0.21164 | 0.141844 | 0.20934 | 0.113924 | 0.067857 | 0 | 0 | 0.040249 | 0.070107 | 0.029178 | 0.009596 | 0.007381 | 0.000037 | 0.000001 | 0 | 0.756684 | 0.343434 | -0.450483 |
Cn1nc2c(c1C(=O)N[C@H]1C[C@H](NC(=O)[C@@H]3CCCO3)C1)CCCC2 | Cnnccc5C=O)N[C@H]C[C@H]NC=O)[C@@H]CCCO5)))))))C4)))))))CCCC6 | [C][N][N][=C][C][=Branch2][Ring1][=N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][N][C][C][C][C][Ring2][Ring1][=Branch1] | Cn1nc2c(c19)CCCC2.[C@H]16C[C@H]7C1.[C@@H]18CCCO1.C49=O.C58=O.N46.N57 | [C][N][N][=C][C][=Branch][=C][Branch][C][=Branch][=O][pop][N][CH1][C][CH1][Branch][N][C][=Branch][=O][pop][CH1][C][C][C][O][Ring1][Branch][pop][C][Ring1][#C][pop][Ring1][Branch][pop][C][C][C][C][Ring2][Ring1][N] | 0.001523 | 0.892686 | 57.445533 | 0.846555 | 3.228171 | -0.999905 | 0.8549 | 346.431 | 4 | 0 | 0 | 0.003554 | 0.067669 | 0.082759 | 0.083333 | 0.287179 | 0.139683 | 0.141721 | 0.092737 | 0.080218 | 0 | 0 | 0.502448 | 0.461714 | 0.005199 | 0.153258 | 0.104242 | 0.000219 | 0.001144 | 0 | 0.773546 | 0.368914 | -1.157887 |
CN(C)S(=O)(=O)NCCNC(=O)[C@@H]1CC(C(=O)O)=NO1 | CNC)S=O)=O)NCCNC=O)[C@@H]CCC=O)O))=NO5 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][O][Ring1][Branch2] | [C@@H]15CC(C(=O)O)=NO1.CN(C)S(=O)(=O)N3.C3C4.C25=O.N24 | [C][N][Branch][C][pop][S][=Branch][=O][pop][=Branch][=O][pop][N][C][C][N][C][=Branch][=O][pop][CH1][C][C][Branch][C][=Branch][=O][pop][O][pop][=N][O][Ring1][O] | 0.280445 | 0.854475 | 40.484153 | 0.453383 | 3.314407 | -1.428202 | -2.2719 | 308.316 | 1 | 0 | 0.03 | 0.001832 | 0.068966 | 0.085938 | 0.121951 | 0.184282 | 0.134831 | 0.104377 | 0.07785 | 0.061994 | 0 | 0.005854 | 0.613695 | 0.409661 | 0.000011 | 0.00705 | 0.005841 | 0 | 0.000576 | 0 | 0.761429 | 0.350603 | -3.441328 |
O=C(C(=O)N1CCCn2nnnc21)c1ccc2c(c1)CCC2 | O=CC=O)NCCCnnnnc59))))))))))cccccc6)CCC5 | [O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][N][N][=N][N][=C][Ring1][Branch1][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | N13CCCn2nnnc21.c14ccc2c(c1)CCC2.O=C4C3=O | [O][=C][Branch][C][=Branch][=O][pop][N][C][C][C][N][N][=N][N][=C][Ring1][N][Ring1][Branch][pop][C][=C][C][=C][C][=Branch][=C][Ring1][=Branch][pop][C][C][C][Ring1][=Branch] | 0.003664 | 0.947026 | 56.430902 | 0.604236 | 2.85533 | -1.603004 | 0.7814 | 297.318 | 4 | 0 | 0.02 | 0.014091 | 0.115702 | 0.102941 | 0.155039 | 0.31694 | 0.299625 | 0.151585 | 0.043519 | 0.10957 | 0 | 0.001813 | 0.435001 | 0.467469 | 0.004693 | 0.340151 | 0.12693 | 0.002089 | 0.092792 | 0 | 0.787555 | 0.390083 | -0.761823 |
CNC[C@H](C)c1nc(CC(=O)Nc2ccccc2Cl)no1 | CNC[C@H]C)cncCC=O)Ncccccc6Cl))))))))))no5 | [C][N][C][C@H1][Branch1][C][C][C][=N][C][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][S] | c15ccccc1Cl.c16nc7no1.C4[C@@H]6C.C7C3=O.CN4.N35 | [C][N][C][CH1][Branch][C][pop][C][=N][C][Branch][C][C][=Branch][=O][pop][N][C][=C][C][=C][C][=C][Branch][Cl][pop][Ring1][=Branch][pop][=N][O][Ring2][Ring1][Ring1] | 0.001454 | 0.960266 | 96.92893 | 0.855109 | 2.805529 | -1.852319 | 2.2271 | 308.769 | 2 | 0 | 0.02 | 0.002087 | 0.111111 | 0.124031 | 0.152 | 0.374269 | 0.298039 | 0.127451 | 0.047619 | 0.100599 | 0 | 0.000843 | 0.381631 | 0.406772 | 0.031989 | 0.288675 | 0.174588 | 0.23698 | 0.103596 | 0 | 0.790871 | 0.395094 | 0.305857 |
CCC(C)(C)CC(=O)N1CC([C@H](C)NC(=O)c2cn(C(C)C)cn2)C1 | CCCC)C)CC=O)NCC[C@H]C)NC=O)ccnCC)C))cn5))))))))C4 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][Ring1][Branch2][C][Ring1][P] | CCC(C)(C)CC3=O.c16cn7cn1.N13CC8C1.[C@@H]58C.C46=O.C7(C)C.N45 | [C][C][C][Branch][C][pop][Branch][C][pop][C][C][=Branch][=O][pop][N][C][C][Branch][CH1][Branch][C][pop][N][C][=Branch][=O][pop][C][=C][N][Branch][C][Branch][C][pop][C][pop][C][=N][Ring1][O][pop][C][Ring2][Ring1][Ring2] | 0.000875 | 0.65804 | 56.966318 | 0.823743 | 3.42507 | -0.73175 | 2.867 | 348.491 | 2 | 0 | 0 | 0.003417 | 0.070313 | 0.101449 | 0.10219 | 0.212121 | 0.176871 | 0.196523 | 0.098097 | 0.07726 | 0 | 0 | 0.110935 | 0.218015 | 0.055522 | 0.152099 | 0.130576 | 0.000017 | 0 | 0 | 0.772346 | 0.367101 | 0.008707 |
Cc1cc(Cl)ccc1NC(=O)C(=O)N1CCC[C@@H]1CN1CCCC1 | CcccCl)ccc6NC=O)C=O)NCCC[C@@H]5CNCCCC5 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][C][C][Ring1][Branch1] | Cc1cc(Cl)ccc15.N13CCC[C@@H]16.C2(=O)C3=O.N14CCCC1.N25.C46 | [C][C][=C][C][Branch][Cl][pop][=C][C][=C][Branch][N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][C][C][CH1][Branch][C][N][C][C][C][C][Ring1][Branch][pop][Ring1][Branch][pop][Ring1][#Branch] | 0.000619 | 0.912263 | 105.59052 | 0.853494 | 2.647326 | -2.031114 | 2.67372 | 349.862 | 3 | 0 | 0.02 | 0.491811 | 0.112 | 0.115942 | 0.176923 | 0.545455 | 0.236111 | 0.19133 | 0.076985 | 0.112428 | 0 | 0 | 0.030636 | 0.06235 | 0.041737 | 0.146383 | 0.4 | 0.000673 | 0.015862 | 0 | 0.766404 | 0.358121 | 0.807037 |
CC[C@@H]1C[C@H]1C(=O)NCc1cn(C2CN(Cc3cc(C)on3)C2)nn1 | CC[C@@H]C[C@H]3C=O)NCccnCCNCcccC)on5))))))C4))))nn5 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][N][Branch2][Ring1][Ring2][C][C][N][Branch1][N][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring1][O][N][=N][Ring1][S] | c18cn%11nn1.c19cc(C)on1.C1%11CN6C1.[C@@H]1%10C[C@H]17.C47=O.CC%10.N45.C58.C69 | [C][C][CH1][C][CH1][Branch][C][=Branch][=O][pop][N][C][C][=C][N][Branch][C][C][N][Branch][C][C][C][=C][Branch][C][pop][O][N][=Ring1][=Branch][pop][C][Ring1][=C][pop][N][=N][Ring2][Ring1][Ring1][pop][Ring1][Ring1] | 0.001341 | 0.791149 | 69.668833 | 0.814137 | 3.56988 | -2.060906 | 1.29372 | 344.419 | 4 | 0 | 0 | 0.003496 | 0.083969 | 0.105634 | 0.122302 | 0.299742 | 0.213333 | 0.173121 | 0.092737 | 0.098289 | 0 | 0 | 0.607781 | 0.494039 | 0.010065 | 0.381 | 0.128079 | 0.004891 | 0.007391 | 0 | 0.789811 | 0.393492 | -1.261904 |
CCOc1ccc(C2=CC(=O)[C@H](CCC(=O)O)CC2)cc1 | CCOccccC=CC=O)[C@H]CCC=O)O))))CC6))))))cc6 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc(C2=CC(=O)[C@H]5CC2)cc1.C5CC(=O)O.CC3.O34 | [C][C][O][C][=C][C][=C][Branch][C][=C][C][=Branch][=O][pop][CH1][Branch][C][C][C][=Branch][=O][pop][O][pop][C][C][Ring1][#C][pop][C][=C][Ring2][Ring1][Branch] | 0.001943 | 0.888296 | 23.96071 | 0.871881 | 2.748215 | 0.390201 | 3.3126 | 288.343 | 2 | 0 | 0.01 | 0.000243 | 0.171171 | 0.25 | 0.16129 | 0.452599 | 0.298039 | 0.287796 | 0.08554 | 0.132803 | 0 | 0.000001 | 0.070541 | 0.187854 | 0.089785 | 0.142689 | 0.161609 | 0.000245 | 0.115931 | 0 | 0.760856 | 0.349737 | 1.13142 |
CC(C)Cc1ncc(C(=O)NCCNC[C@H]2C[C@H]3CC[C@H]2O3)[nH]1 | CCC)CcnccC=O)NCCNC[C@H]C[C@H]CC[C@H]6O5)))))))))))))[nH]5 | [C][C][Branch1][C][C][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][NH1][Ring2][Ring1][Ring1] | [C@H]1%10C[C@H]2CC[C@H]1O2.c19ncc8[nH]1.CC(C)C9.C48=O.C5C6.N45.N67.C7%10 | [C][C][Branch][C][pop][C][C][=N][C][=C][Branch][C][=Branch][=O][pop][N][C][C][N][C][CH1][C][CH1][C][C][CH1][Branch][O][Ring1][Branch][pop][Ring1][=Branch][pop][N][Ring2][Ring1][=Branch] | 0.003479 | 0.475747 | 4.063886 | 0.634261 | 4.61764 | 0.148422 | 1.4951 | 320.437 | 3 | 0 | 0.04 | 0.01018 | 0.045802 | 0.093525 | 0.078571 | 0.223919 | 0.208333 | 0.194719 | 0.134491 | 0.07758 | 0 | 0 | 0.362815 | 0.435655 | 0.013095 | 0.152099 | 0.329435 | 0.003394 | 0.000167 | 0 | 0.772167 | 0.366829 | -2.378533 |
O=C(NOCCO)Nc1cnn(CCN2CCOCC2)c1 | O=CNOCCO)))))NccnnCCNCCOCC6))))))))c5 | [O][=C][Branch1][=Branch1][N][O][C][C][O][N][C][C][=N][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=N] | c16cnn7c1.N15CCOCC1.O=C3NO4.C4CO.C7C5.N36 | [O][=C][Branch][N][O][C][C][O][pop][N][C][C][=N][N][Branch][C][C][N][C][C][O][C][C][Ring1][=Branch][pop][C][=Ring1][S] | 0.011161 | 0.828053 | 109.776564 | 0.452785 | 2.58509 | -2.255239 | -0.7393 | 299.331 | 2 | 0 | 0.01 | 0.003726 | 0.047619 | 0.080882 | 0.131783 | 0.338983 | 0.170213 | 0.14966 | 0.052307 | 0.074296 | 0 | 0.000003 | 0.710946 | 0.531947 | 0.000352 | 0.126715 | 0.11353 | 0 | 0.007939 | 0 | 0.781728 | 0.381278 | -1.497827 |
CCOCC(=O)NC[C@H]1C[C@H](NCc2cnn(C)n2)C1 | CCOCC=O)NC[C@H]C[C@H]NCccnnC)n5)))))))C4 | [C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][=N][N][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][N] | c19cnn(C)n1.[C@H]1%10C[C@H]8C1.C5C3=O.CC4.O45.N36.C6%10.N78.C79 | [C][C][O][C][C][=Branch][=O][pop][N][C][CH1][C][CH1][Branch][N][C][C][C][=N][N][Branch][C][pop][N][=Ring1][=Branch][pop][C][Ring1][#C] | 0.003121 | 0.734145 | 50.756001 | 0.691627 | 2.823156 | -1.36472 | -0.164 | 281.36 | 2 | 0 | 0.01 | 0.002898 | 0.058333 | 0.083969 | 0.084615 | 0.242424 | 0.179775 | 0.162602 | 0.089744 | 0.080344 | 0 | 0 | 0.437887 | 0.390197 | 0.000924 | 0.149496 | 0.136042 | 0 | 0.007697 | 0 | 0.77254 | 0.367394 | -1.382347 |
CCCn1nc(C)c(CNCCc2nnc3ccccn23)c1C | CCCnncC)cCNCCcnncccccn96)))))))))))))c5C | [C][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C] | c17nnc2ccccn12.n16nc(C)c8c1C.CCC6.C5C7.C48.N45 | [C][C][C][N][N][=C][Branch][C][pop][C][Branch][C][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][N][Ring1][=Branch][pop][=C][Branch][C][pop][Ring2][Ring1][=Branch] | 0.00059 | 0.893413 | 146.315878 | 0.680046 | 2.469671 | -2.936343 | 2.28494 | 312.421 | 3 | 0 | 0 | 0.027119 | 0.122951 | 0.125926 | 0.161538 | 0.248062 | 0.311111 | 0.172144 | 0.03786 | 0.108079 | 0 | 0 | 0.07619 | 0.109024 | 0.024953 | 0.103229 | 0.426401 | 0.01194 | 0.009386 | 0 | 0.823025 | 0.443682 | 0.749122 |
CC1CCN(C(=O)C(=O)N2C[C@H](C)[C@H](NC(=O)C(N)=O)C2)CC1 | CCCCNC=O)C=O)NC[C@H]C)[C@H]NC=O)CN)=O))))C5)))))))CC6 | [C][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][Ring1][N][C][C][Ring2][Ring1][=Branch1] | CC1CCN3CC1.N14C[C@@H]6[C@@H](C)C1.C3(=O)C4=O.C5(=O)C(N)=O.N56 | [C][C][C][C][N][Branch][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][CH1][Branch][C][pop][CH1][Branch][N][C][=Branch][=O][pop][C][Branch][N][pop][=O][pop][C][Ring1][#C][pop][C][C][Ring2][Ring1][N] | 0.159962 | 0.940416 | 35.478187 | 0.583264 | 3.415226 | -0.801171 | -1.3067 | 324.381 | 2 | 0 | 0 | 0.001994 | 0.039063 | 0.049645 | 0.088889 | 0.206718 | 0.122449 | 0.135135 | 0.120999 | 0.064968 | 0 | 0 | 0.604275 | 0.481565 | 0.000109 | 0.008375 | 0.102426 | 0 | 0.004288 | 0 | 0.757436 | 0.34457 | -2.889353 |
COCCC(=O)N(C)[C@@H]1CCCC[C@H]1c1ccccc1 | COCCC=O)NC)[C@@H]CCCC[C@H]6cccccc6 | [C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C@@H]14CCCC[C@H]15.c15ccccc1.C3CC2=O.N24C.CO3 | [C][O][C][C][C][=Branch][=O][pop][N][Branch][C][pop][CH1][C][C][C][C][CH1][Branch][C][=C][C][=C][C][=C][Ring1][=Branch][pop][Ring1][=Branch] | 0.021639 | 0.924042 | 49.131111 | 0.825553 | 2.842016 | -0.444318 | 3.2077 | 275.392 | 2 | 0 | 0 | 0.005386 | 0.084746 | 0.125984 | 0.193277 | 0.380952 | 0.305221 | 0.349664 | 0.116883 | 0.108447 | 0 | 0 | 0.000786 | 0.001379 | 0.02833 | 0.15831 | 0.163045 | 0 | 0.008691 | 0 | 0.757906 | 0.345281 | 0.945748 |
CCc1oncc1C(=O)N1CC[C@H](NCc2ccc(Cl)cc2)[C@H]1C | CCconcc5C=O)NCC[C@H]NCccccCl)cc6))))))))[C@H]5C | [C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Ring1][=C][C] | N13CC[C@H]5[C@H]1C.c18ccc(Cl)cc1.c17oncc16.C36=O.CC7.N45.C48 | [C][C][C][O][N][=C][C][Branch][C][=Branch][=O][pop][N][C][C][CH1][Branch][N][C][C][=C][C][=C][Branch][Cl][pop][C][=C][Ring1][#Branch][pop][CH1][Branch][C][pop][Ring1][P][pop][=Ring1][Branch] | 0.00075 | 0.618942 | 58.20153 | 0.901309 | 3.426125 | -0.949047 | 3.2832 | 347.846 | 3 | 0 | 0.01 | 0.015944 | 0.139344 | 0.184615 | 0.167939 | 0.388889 | 0.340741 | 0.264753 | 0.089888 | 0.116124 | 0 | 0 | 0.043246 | 0.104719 | 0.07541 | 0.347804 | 0.411527 | 0.000129 | 0.088767 | 0 | 0.774366 | 0.370154 | 0.297613 |
Cn1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@H]3NC(=O)Cn2ncnn2)cn1 | CnccC=O)NC[C@@H][C@H]C5)[C@H]3NC=O)Cnncnn5))))))))))))))cn5 | [C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C][=N][Ring2][Ring1][=Branch1] | N14C[C@@H]2[C@@H]6[C@@H]2C1.Cn1cc7cn1.n18ncnn1.C5(=O)C8.C47=O.N56 | [C][N][C][=C][Branch][C][=Branch][=O][pop][N][C][CH1][CH1][Branch][C][Ring1][Branch][pop][CH1][Branch][N][C][=Branch][=O][pop][C][N][N][=C][N][=N][Ring1][Branch][pop][Ring1][Ring2][pop][C][=N][Ring2][Ring1][N] | 0.004972 | 0.814776 | 36.180663 | 0.719142 | 3.917451 | -1.869004 | -1.7066 | 316.325 | 4 | 0 | 0.04 | 0.003807 | 0.070313 | 0.078014 | 0.094203 | 0.223919 | 0.161616 | 0.140187 | 0.067416 | 0.084559 | 0 | 0.000296 | 0.68135 | 0.442449 | 0.000043 | 0.350643 | 0.116334 | 0 | 0.014823 | 0 | 0.780125 | 0.378855 | -3.770695 |
O=C1N[C@@H](C(=O)N2CC=C(CNC(=O)c3cc[nH]c3)CC2)CO1 | O=CN[C@@H]C=O)NCC=CCNC=O)ccc[nH]c5))))))))CC6)))))))CO5 | [O][=C][N][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][Ring1][#C][C][O][Ring2][Ring1][=Branch1] | N14CC=C(C6)CC1.O=C1N[C@@H]7CO1.c18cc[nH]c1.C47=O.C58=O.N56 | [O][=C][N][CH1][Branch][C][=Branch][=O][pop][N][C][C][=C][Branch][C][N][C][=Branch][=O][pop][C][C][=C][N][C][=Ring1][Branch][pop][C][C][Ring2][Ring1][C][pop][C][O][Ring2][Ring1][N] | 0.006643 | 0.295651 | 25.045784 | 0.680436 | 3.595658 | -0.902854 | 0.0116 | 318.333 | 3 | 0 | 0.01 | 0.006771 | 0.087302 | 0.134328 | 0.126866 | 0.272966 | 0.176871 | 0.172662 | 0.059131 | 0.109834 | 0 | 0.000038 | 0.65655 | 0.543354 | 0.001484 | 0.128995 | 0.367315 | 0 | 0.110486 | 0 | 0.760965 | 0.349903 | -2.186715 |
N#Cc1ccnc(Nc2ccc(N3CCCC3)cc2F)c1 | N#CcccncNccccNCCCC5)))))cc6F))))))))c6 | [N][#C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][F][=C][Ring2][Ring1][Ring1] | N#Cc1ccnc4c1.c15ccc6cc1F.N16CCCC1.N45 | [N][#C][C][=C][C][=N][C][Branch][N][C][=C][C][=C][Branch][N][C][C][C][C][Ring1][Branch][pop][C][=C][Branch][F][pop][Ring1][=C][pop][=C][Ring2][Ring1][=Branch] | 0.13265 | 0.953327 | 80.162755 | 0.936624 | 2.198051 | -2.083209 | 3.43618 | 282.322 | 3 | 0 | 0.41 | 0.066654 | 0.178571 | 0.105263 | 0.177419 | 0.428571 | 0.237037 | 0.140523 | 0.040048 | 0.112434 | 0 | 0.00139 | 0.019868 | 0.052451 | 0.08124 | 0.254 | 0.294303 | 0.000025 | 0.144286 | 0 | 0.801689 | 0.411441 | 1.877628 |
CC(C)P(CCNS(=O)(=O)c1cccnc1)C(C)C | CCC)PCCNS=O)=O)ccccnc6))))))))))CC)C | [C][C][Branch1][C][C][P][Branch2][Ring1][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C] | CC(C)P(CC2)C(C)C.S3(=O)(=O)c1cccnc1.N23 | [C][C][Branch][C][pop][P][Branch][C][C][N][S][=Branch][=O][pop][=Branch][=O][pop][C][=C][C][=C][N][=C][Ring1][=Branch][pop][C][Branch][C][pop][C] | 0.270512 | 0.976023 | 56.383188 | 0.787771 | 2.944925 | -1.415835 | 2.6586 | 302.38 | 1 | 0 | 0.03 | 0.000519 | 0.12963 | 0.113821 | 0.152542 | 0.280702 | 0.329004 | 0.098892 | 0.073521 | 0.084921 | 0 | 0 | 0.061815 | 0.082512 | 0.031514 | 0.115808 | 0.006419 | 0.004315 | 0.00951 | 0 | 0.7568 | 0.34361 | 0.439457 |
CCC(C)(CC)C(=O)NC[C@H](C)NC(=O)c1cc(C(C)C)on1 | CCCC)CC))C=O)NC[C@H]C)NC=O)cccCC)C))on5 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][N][=Ring1][Branch2] | CCC(C)(CC)C2=O.c16cc7on1.C4[C@@H]5C.C36=O.C7(C)C.N24.N35 | [C][C][C][Branch][C][pop][Branch][C][C][pop][C][=Branch][=O][pop][N][C][CH1][Branch][C][pop][N][C][=Branch][=O][pop][C][C][=C][Branch][C][Branch][C][pop][C][pop][O][N][=Ring1][O] | 0.004468 | 0.775566 | 80.089472 | 0.770215 | 3.277413 | -0.999123 | 2.8588 | 323.437 | 1 | 0 | 0.02 | 0.002643 | 0.073171 | 0.088889 | 0.081481 | 0.258065 | 0.237037 | 0.162373 | 0.06482 | 0.065782 | 0 | 0 | 0.319162 | 0.443001 | 0.062879 | 0.14618 | 0.006633 | 0.000324 | 0.000042 | 0 | 0.774164 | 0.369847 | 0.180139 |
CC[C@H]1C[C@@H](NCc2cc(Cl)ccc2OC)CCO1 | CC[C@H]C[C@@H]NCcccCl)ccc6OC))))))))))CCO6 | [C][C][C@H1][C][C@@H1][Branch1][S][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][P] | c17cc(Cl)ccc13.[C@H]16C[C@@H]5CCO1.CC6.N45.C47.O3C | [C][C][CH1][C][CH1][Branch][N][C][C][=C][C][Branch][Cl][pop][=C][C][=C][Branch][O][C][pop][Ring1][#Branch][pop][C][C][O][Ring2][Ring1][Ring2] | 0.002161 | 0.93181 | 71.698878 | 0.898388 | 2.883732 | -0.389671 | 3.3958 | 283.799 | 2 | 0 | 0.01 | 0.016497 | 0.086957 | 0.138211 | 0.130081 | 0.391437 | 0.337553 | 0.363636 | 0.113899 | 0.110423 | 0 | 0 | 0.000819 | 0.001491 | 0.035638 | 0.13065 | 0.146826 | 0 | 0.036911 | 0 | 0.771546 | 0.365891 | 1.026842 |
CCn1cc(C(=O)N[C@H]2CC[C@@H](CNCc3nc(C)oc3C)C2)nn1 | CCnccC=O)N[C@H]CC[C@@H]CNCcncC)oc5C)))))))))C5)))))))nn5 | [C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][#C][C][N][C][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][Ring1][#C][N][=N][Ring2][Ring1][#Branch1] | c1%10nc(C)oc1C.n19cc8nn1.[C@H]17CC[C@@H]%11C1.C48=O.CC9.N47.C5%11.N56.C6%10 | [C][C][N][C][=C][Branch][C][=Branch][=O][pop][N][CH1][C][C][CH1][Branch][C][N][C][C][N][=C][Branch][C][pop][O][C][Branch][C][pop][=Ring1][=Branch][pop][C][Ring2][Ring1][C][pop][N][=N][Ring2][Ring1][=N] | 0.001297 | 0.616304 | 66.177961 | 0.789986 | 3.51009 | -1.623974 | 1.59114 | 346.435 | 3 | 0 | 0 | 0.007381 | 0.075758 | 0.121429 | 0.106383 | 0.250627 | 0.261168 | 0.183066 | 0.117187 | 0.093956 | 0 | 0 | 0.650491 | 0.511543 | 0.016265 | 0.404888 | 0.360237 | 0.00134 | 0.000917 | 0 | 0.779335 | 0.377661 | -0.982813 |
CCCN(CC(=O)OCC)C(=O)CN1CC(=O)N(C)C1=O | CCCNCC=O)OCC)))))C=O)CNCC=O)NC)C5=O | [C][C][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O] | N17CC(=O)N(C)C1=O.C6C2=O.C3(=O)C7.CCC5.N356.O24.C4C | [C][C][C][N][Branch][C][C][=Branch][=O][pop][O][C][C][pop][C][=Branch][=O][pop][C][N][C][C][=Branch][=O][pop][N][Branch][C][pop][C][=Branch][=O][pop][Ring1][#Branch] | 0.005768 | 0.955194 | 47.956882 | 0.47487 | 2.550529 | -1.527344 | -0.3179 | 299.327 | 1 | 0 | 0 | 0.000606 | 0.049587 | 0.100775 | 0.110236 | 0.204301 | 0.14652 | 0.156479 | 0.066572 | 0.102633 | 0 | 0.000002 | 0.489082 | 0.467811 | 0.000764 | 0.008384 | 0.007705 | 0 | 0.01479 | 0 | 0.754538 | 0.34019 | -1.162567 |
C[C@@H]1CC[C@H](COC(=O)c2cccc(OC(F)F)c2)O1 | C[C@@H]CC[C@H]COC=O)cccccOCF)F)))c6)))))))))O5 | [C][C@@H1][C][C][C@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][O][Ring2][Ring1][Ring1] | c16cccc5c1.C[C@@H]1CC[C@H]7O1.O5C(F)F.C36=O.C47.O34 | [C][CH1][C][C][CH1][Branch][C][O][C][=Branch][=O][pop][C][=C][C][=C][C][Branch][O][C][Branch][F][pop][F][pop][=C][Ring1][=N][pop][O][Ring2][Ring1][=Branch] | 0.001077 | 0.908447 | 91.808757 | 0.780488 | 3.030086 | -0.537611 | 3.0123 | 286.274 | 2 | 0 | 0 | 0.000462 | 0.114035 | 0.136 | 0.119048 | 0.415902 | 0.308943 | 0.253444 | 0.10309 | 0.093237 | 0 | 0.003336 | 0.009329 | 0.016811 | 0.038506 | 0.129488 | 0.150186 | 0.000051 | 0.040633 | 0 | 0.766879 | 0.358839 | 0.583884 |
C[C@@H]1CC[C@H](CNC(=O)C(=O)N2CC[C@@H](C3CCN(C)CC3)C2)O1 | C[C@@H]CC[C@H]CNC=O)C=O)NCC[C@@H]CCCNC)CC6))))))C5)))))))))O5 | [C][C@@H1][C][C][C@H1][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][N][O][Ring2][Ring1][#Branch1] | N15CC[C@@H](C2CCN(C)CC2)C1.C[C@@H]1CC[C@H]7O1.C4(=O)C5=O.C67.N46 | [C][CH1][C][C][CH1][Branch][C][N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][C][CH1][Branch][C][C][C][N][Branch][C][pop][C][C][Ring1][#Branch][pop][C][Ring1][#C][pop][O][Ring2][Ring1][=N] | 0.036655 | 0.965325 | 34.390602 | 0.776176 | 3.588024 | -0.607686 | 0.8604 | 337.464 | 3 | 0 | 0 | 0.004812 | 0.02963 | 0.062069 | 0.125 | 0.25641 | 0.101587 | 0.219608 | 0.107225 | 0.078694 | 0 | 0 | 0.103553 | 0.134059 | 0.003876 | 0.007942 | 0.272166 | 0.000004 | 0.000001 | 0 | 0.75639 | 0.342989 | -1.58578 |
O=C([C@@H]1C[C@@]12CCc1ccccc12)N1C[C@H]2CCC[C@@H](C1)N2CCF | O=C[C@@H]C[C@@]3CCcccccc69)))))))))))NC[C@H]CCC[C@@H]C8)N6CCF | [O][=C][Branch2][Ring1][C][C@@H1][C][C@@][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][C][F] | [C@@H]15C[C@@]12CCc1ccccc12.N13C[C@H]2CCC[C@@H](C1)N24.O=C35.C4CF | [O][=C][Branch][CH1][C][C][Branch][C][C][C][=C][C][=C][C][=C][Ring1][=Branch][Ring1][N][pop][Ring1][Ring1][pop][N][C][CH1][C][C][C][CH1][Branch][C][Ring1][O][pop][N][Branch][C][C][F][pop][Ring1][#Branch] | 0.007471 | 0.253425 | 22.590518 | 0.843191 | 5.068616 | -0.165863 | 2.9253 | 342.458 | 5 | 0 | 0.01 | 0.060354 | 0.082707 | 0.119718 | 0.161765 | 0.373333 | 0.255892 | 0.257206 | 0.090753 | 0.095173 | 0 | 0 | 0.000291 | 0.000419 | 0.019709 | 0.134595 | 0.006763 | 0 | 0.00037 | 0 | 0.759663 | 0.347935 | -1.922457 |
CCc1ccccc1CN1CC[C@H](C(=O)O)C12CCSCC2 | CCcccccc6CNCC[C@H]C=O)O))C5CCSCC6 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2][C][C][S][C][C][Ring1][=Branch1] | N13CC[C@H]4C12CCSCC2.c15ccccc16.C4(=O)O.CC5.C36 | [C][C][C][=C][C][=C][C][=C][Branch][C][N][C][C][CH1][Branch][C][=Branch][=O][pop][O][pop][C][Branch][C][C][S][C][C][Ring1][=Branch][pop][Ring1][O][pop][Ring1][=Branch] | 0.012497 | 0.112025 | 20.879363 | 0.92299 | 3.905334 | -0.279614 | 3.4213 | 319.47 | 3 | 0 | 0.01 | 0.075951 | 0.089431 | 0.146154 | 0.184 | 0.436578 | 0.30303 | 0.342059 | 0.100215 | 0.107844 | 0 | 0 | 0.004143 | 0.010744 | 0.052676 | 0.144915 | 0.408248 | 0 | 0.007651 | 0 | 0.758756 | 0.346564 | -0.181026 |
Cn1nnc(CNC(=O)NCCSCC(=O)O)n1 | CnnncCNC=O)NCCSCC=O)O))))))))))n5 | [C][N][N][=N][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][S][C][C][=Branch1][C][=O][O][=N][Ring1][P] | Cn1nnc8n1.C7C(=O)O.C23=O.C5C6.C48.N24.N35.S67 | [C][N][N][=N][C][Branch][C][N][C][=Branch][=O][pop][N][C][C][S][C][C][=Branch][=O][pop][O][pop][=N][Ring2][Ring1][Ring2] | 0.110508 | 0.931706 | 58.15162 | 0.535187 | 2.74234 | -2.211755 | -1.1729 | 274.306 | 1 | 0 | 0 | 0.003487 | 0.061404 | 0.054264 | 0.062992 | 0.139785 | 0.106061 | 0.084018 | 0.03202 | 0.05174 | 0.000066 | 0.055541 | 0.627566 | 0.385341 | 0.000123 | 0.133069 | 0.005916 | 0 | 0.000097 | 0 | 0.774592 | 0.370494 | -1.988788 |
Nc1nc2ccc(OC(=O)[C@H](CC(=O)O)[C@@H](O)C(=O)O)cn2n1 | NcnccccOC=O)[C@H]CC=O)O)))[C@@H]O)C=O)O))))))cn6n9 | [N][C][N][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][=C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch1] | C3(=O)[C@H](CC(=O)O)[C@@H](O)C(=O)O.Nc1nc2ccc4cn2n1.O34 | [N][C][N][=C][C][=C][C][Branch][O][C][=Branch][=O][pop][CH1][Branch][C][C][=Branch][=O][pop][O][pop][CH1][Branch][O][pop][C][=Branch][=O][pop][O][pop][=C][N][Branch][N][=Ring2][Ring1][N][pop][Ring2][Ring1][=Branch] | 0.059865 | 0.870338 | 24.513122 | 0.469241 | 3.662 | -0.314146 | -1.2467 | 324.249 | 2 | 0 | 0 | 0.001195 | 0.117647 | 0.112782 | 0.088889 | 0.206718 | 0.217391 | 0.14881 | 0.022472 | 0.081105 | 0.000002 | 0.018316 | 0.694127 | 0.482357 | 0.000114 | 0.382821 | 0.137325 | 0 | 0.001572 | 0 | 0.787137 | 0.389452 | -3.143584 |
Cc1cnc(CN[C@@H]2CCN(C(=O)CC3(C)CC3)C[C@@H]2C)cn1 | CccncCN[C@@H]CCNC=O)CCC)CC3)))))C[C@@H]6C)))))))))cn6 | [C][C][=C][N][=C][Branch2][Ring1][O][C][N][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][C@@H1][Ring1][=N][C][C][=N][Ring2][Ring1][=Branch1] | [C@@H]16CCN4C[C@@H]1C.Cc1cnc7cn1.C4(=O)C8.C18(C)CC1.C57.N56 | [C][C][=C][N][=C][Branch][C][N][CH1][C][C][N][Branch][C][=Branch][=O][pop][C][C][Branch][C][pop][C][C][Ring1][Ring2][pop][C][CH1][Branch][C][pop][Ring1][S][pop][C][=N][Ring2][Ring1][N] | 0.001954 | 0.165252 | 40.968274 | 0.905408 | 3.54855 | -0.630904 | 2.30182 | 316.449 | 3 | 0 | 0.02 | 0.012513 | 0.071429 | 0.12782 | 0.120301 | 0.203562 | 0.212766 | 0.274112 | 0.139923 | 0.083984 | 0 | 0 | 0.060278 | 0.102043 | 0.026902 | 0.144294 | 0.332018 | 0.00089 | 0.000211 | 0 | 0.769891 | 0.36339 | -0.533475 |
Cn1ccc(C(=O)N2CCC(O)(C(N)=O)CC2)c1 | CncccC=O)NCCCO)CN)=O))CC6)))))))c5 | [C][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][=C][Ring1][P] | N13CCC4(O)CC1.Cn1ccc5c1.C35=O.C4(N)=O | [C][N][C][=C][C][Branch][C][=Branch][=O][pop][N][C][C][C][Branch][O][pop][Branch][C][Branch][N][pop][=O][pop][C][C][Ring1][=N][pop][=C][Ring2][Ring1][Ring2] | 0.286065 | 0.566685 | 47.61707 | 0.740766 | 2.793805 | -0.732663 | -0.5225 | 251.286 | 2 | 0 | 0 | 0.001019 | 0.090909 | 0.106557 | 0.145299 | 0.271386 | 0.253165 | 0.198095 | 0.088475 | 0.100504 | 0 | 0.005946 | 0.589638 | 0.507175 | 0.000472 | 0.128229 | 0.124778 | 0 | 0.01623 | 0 | 0.764862 | 0.355792 | -1.597078 |
C[C@@H]1OCCO[C@@H]1C(=O)N[C@H]1CCN(C(=O)c2nc[nH]n2)C1 | C[C@@H]OCCO[C@@H]6C=O)N[C@H]CCNC=O)cnc[nH]n5))))))C5 | [C][C@@H1][O][C][C][O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][N] | C[C@@H]1OCCO[C@@H]16.[C@H]15CCN4C1.c17nc[nH]n1.C36=O.C47=O.N35 | [C][CH1][O][C][C][O][CH1][Branch][C][=Branch][=O][pop][N][CH1][C][C][N][Branch][C][=Branch][=O][pop][C][N][=C][N][N][=Ring1][Branch][pop][C][Ring1][#C][pop][Ring1][=Branch] | 0.001565 | 0.80625 | 46.80848 | 0.73635 | 4.240477 | -1.48441 | -1.0607 | 309.326 | 3 | 0 | 0.02 | 0.001769 | 0.055118 | 0.071942 | 0.080292 | 0.253968 | 0.136054 | 0.137715 | 0.101622 | 0.079101 | 0 | 0.000033 | 0.65992 | 0.473768 | 0.000174 | 0.144915 | 0.292013 | 0 | 0.026409 | 0 | 0.764297 | 0.354938 | -3.707923 |
CCN1CC[C@@H](N(C)[C@@H](C)c2ccc(Br)cc2)CC1=O | CCNCC[C@@H]NC)[C@@H]C)ccccBr)cc6))))))))CC6=O | [C][C][N][C][C][C@@H1][Branch2][Ring1][Ring2][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][P][=O] | N15CC[C@@H]4CC1=O.c16ccc(Br)cc1.N34C.[C@@H]36C.CC5 | [C][C][N][C][C][CH1][Branch][N][Branch][C][pop][CH1][Branch][C][pop][C][=C][C][=C][Branch][Br][pop][C][=C][Ring1][#Branch][pop][C][C][=Branch][=O][pop][Ring2][Ring1][Ring2] | 0.031951 | 0.883901 | 40.477939 | 0.838841 | 3.156351 | -0.999866 | 3.4528 | 339.277 | 2 | 0 | 0.01 | 0.022881 | 0.125 | 0.165289 | 0.196581 | 0.419753 | 0.333333 | 0.268136 | 0.150075 | 0.130136 | 0 | 0 | 0.00022 | 0.000375 | 0.027303 | 0.130065 | 0.136627 | 0 | 0.036855 | 0 | 0.760519 | 0.349228 | 0.739514 |
CC[C@H](C(N)=O)N1C[C@@H]2C(NC(=O)CNC(=O)CC(C)(C)C)[C@H]2C1 | CC[C@H]CN)=O))NC[C@@H]CNC=O)CNC=O)CCC)C)C))))))))[C@H]3C6 | [C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C@@H1][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][#C][C][Ring2][Ring1][C] | N15C[C@@H]2C7[C@H]2C1.C4(=O)CC(C)(C)C.CC[C@@H]5C(N)=O.C3(=O)C6.N37.N46 | [C][C][CH1][Branch][C][Branch][N][pop][=O][pop][N][C][CH1][C][Branch][N][C][=Branch][=O][pop][C][N][C][=Branch][=O][pop][C][C][Branch][C][pop][Branch][C][pop][C][pop][CH1][Branch][C][Ring2][Ring1][Branch][pop][Ring2][Ring1][C] | 0.006461 | 0.758333 | 45.286154 | 0.600225 | 3.741564 | -0.708346 | -0.1509 | 338.452 | 2 | 0 | 0.01 | 0.003673 | 0.046512 | 0.079137 | 0.071942 | 0.239583 | 0.13468 | 0.160123 | 0.093386 | 0.060132 | 0 | 0 | 0.631858 | 0.460264 | 0.000976 | 0.008517 | 0.12693 | 0 | 0.000005 | 0 | 0.760368 | 0.349 | -2.475056 |
O=C(C[C@H]1CCCC[C@@H]1O)NC[C@H]1CSc2ccccc21 | O=CC[C@H]CCCC[C@@H]6O))))))))NC[C@H]CScccccc69 | [O][=C][Branch1][O][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][N][C][C@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C4[C@H]1CSc2ccccc21.[C@H]15CCCC[C@@H]1O.O=C3C5.N34 | [O][=C][Branch][C][CH1][C][C][C][C][CH1][Branch][O][pop][Ring1][=Branch][pop][N][C][CH1][C][S][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch] | 0.004252 | 0.195596 | 69.447118 | 0.898995 | 3.503736 | -0.133096 | 2.9333 | 305.443 | 3 | 0 | 0.01 | 0.000515 | 0.073171 | 0.122137 | 0.177419 | 0.444444 | 0.310078 | 0.260334 | 0.108366 | 0.090735 | 0 | 0 | 0.018375 | 0.038993 | 0.042936 | 0.160012 | 0.411693 | 0.000118 | 0.033584 | 0 | 0.766974 | 0.358983 | -0.039446 |
CN(CCN(C)C(=O)[C@@H]1CC12CC2)C(=O)CC(C)(C)O | CNCCNC)C=O)[C@@H]CC3CC3)))))))))C=O)CCC)C)O | [C][N][Branch2][Ring1][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O] | C4(=O)CC(C)(C)O.[C@@H]17CC12CC2.CN45.C5C6.N36C.C37=O | [C][N][Branch][C][C][N][Branch][C][pop][C][=Branch][=O][pop][CH1][C][C][Branch][C][C][Ring1][Ring1][pop][Ring1][Ring1][pop][C][=Branch][=O][pop][C][C][Branch][C][pop][Branch][C][pop][O] | 0.00997 | 0.769881 | 24.446652 | 0.785949 | 3.808099 | 0.208373 | 0.8643 | 282.384 | 2 | 0 | 0.01 | 0.001567 | 0.033613 | 0.112903 | 0.104839 | 0.185792 | 0.188235 | 0.194004 | 0.124238 | 0.056056 | 0 | 0 | 0.08547 | 0.124258 | 0.003611 | 0.007335 | 0.123154 | 0.000107 | 0.001307 | 0 | 0.755303 | 0.341347 | -1.847091 |
CC(C)[C@H](C(=O)N1C[C@H]2CN(C)C[C@@H](C1)O2)c1ccc(Cl)cc1 | CCC)[C@H]C=O)NC[C@H]CNC)C[C@@H]C8)O6)))))))))ccccCl)cc6 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch2][O][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N13C[C@@H]2CN(C)C[C@H](C1)O2.CC(C)[C@@H]4C3=O.c14ccc(Cl)cc1 | [C][C][Branch][C][pop][CH1][Branch][C][=Branch][=O][pop][N][C][CH1][C][N][Branch][C][pop][C][CH1][Branch][C][Ring1][N][pop][O][Ring1][O][pop][C][=C][C][=C][Branch][Cl][pop][C][=C][Ring1][#Branch] | 0.026625 | 0.835802 | 33.609172 | 0.850321 | 4.343812 | -0.356462 | 2.621 | 336.863 | 3 | 0 | 0.01 | 0.102568 | 0.106557 | 0.136364 | 0.173228 | 0.417391 | 0.299625 | 0.232157 | 0.119887 | 0.117518 | 0 | 0 | 0.001775 | 0.002532 | 0.017625 | 0.139633 | 0.370266 | 0.000001 | 0.007251 | 0 | 0.758984 | 0.346909 | -1.265044 |
COCCC(=O)N1CC[C@H]2[C@H]1CCCN2C(=O)c1ccc(C)s1 | COCCC=O)NCC[C@H][C@H]5CCCN6C=O)ccccC)s5 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C@H1][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | N13CC[C@H]2[C@H]1CCCN24.c16ccc(C)s1.C5CC3=O.C46=O.CO5 | [C][O][C][C][C][=Branch][=O][pop][N][C][C][CH1][CH1][Branch][C][C][C][N][Branch][C][=Branch][=O][pop][C][=C][C][=C][Branch][C][pop][S][Ring1][=Branch][pop][Ring1][=Branch][pop][Ring1][Branch] | 0.000501 | 0.791972 | 68.363593 | 0.847609 | 3.192957 | -1.364633 | 2.29852 | 336.457 | 3 | 0 | 0 | 0.004833 | 0.088 | 0.135338 | 0.162791 | 0.262467 | 0.178694 | 0.314119 | 0.105882 | 0.105045 | 0 | 0 | 0.023555 | 0.039922 | 0.023281 | 0.170295 | 0.416598 | 0.000919 | 0.013587 | 0 | 0.765694 | 0.357049 | -0.109159 |
CNC(=O)CN[C@@H]1CCN(C(=O)C2(n3cnnn3)CCOCC2)C1 | CNC=O)CN[C@@H]CCNC=O)Cncnnn5)))))CCOCC6)))))))C5 | [C][N][C][=Branch1][C][=O][C][N][C@@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C][O][C][C][Ring1][O][C][Ring2][Ring1][C] | C189CCOCC1.[C@@H]17CCN5C1.n19cnnn1.C4(=O)C6.C58=O.CN4.N67 | [C][N][C][=Branch][=O][pop][C][N][CH1][C][C][N][Branch][C][=Branch][=O][pop][C][Branch][N][C][=N][N][=N][Ring1][Branch][pop][C][C][O][C][C][Ring1][=C][pop][C][Ring2][Ring1][Branch] | 0.000949 | 0.552628 | 27.732702 | 0.645844 | 3.561668 | -1.87621 | -1.8847 | 337.384 | 3 | 0 | 0.01 | 0.003019 | 0.044776 | 0.076389 | 0.084507 | 0.230576 | 0.142395 | 0.18034 | 0.08121 | 0.067261 | 0 | 0 | 0.653264 | 0.499233 | 0.000031 | 0.136766 | 0.271163 | 0 | 0.003463 | 0 | 0.771317 | 0.365545 | -3.468022 |
CNC(=O)CN1CCN(CCN(C)C(=O)[C@H]2CCC(=O)N2C)CC1 | CNC=O)CNCCNCCNC)C=O)[C@H]CCC=O)N5C))))))))))CC6 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1] | N15CCN6CC1.[C@H]18CCC(=O)N1C.C3(=O)C5.C6C7.N47C.C48=O.CN3 | [C][N][C][=Branch][=O][pop][C][N][C][C][N][Branch][C][C][N][Branch][C][pop][C][=Branch][=O][pop][CH1][C][C][C][=Branch][=O][pop][N][Branch][C][pop][Ring1][=Branch][pop][C][C][Ring2][Ring1][=Branch] | 0.032272 | 0.875395 | 76.416858 | 0.632718 | 2.966004 | -1.45986 | -1.5708 | 339.44 | 2 | 0 | 0 | 0.017919 | 0.037879 | 0.093525 | 0.208 | 0.285714 | 0.117647 | 0.152207 | 0.109734 | 0.099967 | 0 | 0 | 0.31022 | 0.384181 | 0.000061 | 0.008227 | 0.121192 | 0 | 0.000017 | 0 | 0.757266 | 0.344314 | -2.534538 |
COC(=O)[C@H](C)N(C(=O)[C@H](C)NC(N)=O)C1CCC1 | COC=O)[C@H]C)NC=O)[C@H]C)NCN)=O)))))CCCC4 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][C][N][=O][C][C][C][C][Ring1][Ring2] | C2(=O)[C@@H]5C.C3(=O)[C@@H]6C.C17CCC1.N357.C4(N)=O.CO2.N46 | [C][O][C][=Branch][=O][pop][CH1][Branch][C][pop][N][Branch][C][=Branch][=O][pop][CH1][Branch][C][pop][N][C][Branch][N][pop][=O][pop][C][C][C][C][Ring1][Ring2] | 0.095465 | 0.857102 | 53.120946 | 0.686221 | 3.203214 | -0.760563 | -0.0142 | 271.317 | 1 | 0 | 0 | 0.000302 | 0.034483 | 0.071429 | 0.072 | 0.216524 | 0.141176 | 0.156028 | 0.153998 | 0.052455 | 0 | 0.000011 | 0.618126 | 0.428219 | 0.001247 | 0.009633 | 0.006476 | 0 | 0.00739 | 0 | 0.756035 | 0.342453 | -1.733875 |
Cc1ccc([C@@H](NCCS(C)(=O)=O)c2cccnc2)cc1 | Ccccc[C@@H]NCCSC)=O)=O)))))ccccnc6)))))))cc6 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C@@H1][Branch1][N][N][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.C4CS(C)(=O)=O.c16cccnc1.[C@@H]356.N34 | [C][C][=C][C][=C][Branch][CH1][Branch][N][C][C][S][Branch][C][pop][=Branch][=O][pop][=O][pop][C][=C][C][=C][N][=C][Ring1][=Branch][pop][C][=C][Ring2][Ring1][#Branch] | 0.048968 | 0.965808 | 93.970447 | 0.887812 | 2.56791 | -1.404994 | 2.11362 | 304.415 | 2 | 0 | 0.01 | 0.00182 | 0.27451 | 0.141732 | 0.2 | 0.330484 | 0.357724 | 0.174056 | 0.040996 | 0.109099 | 0 | 0.000003 | 0.07834 | 0.117234 | 0.019421 | 0.256074 | 0.139045 | 0.039721 | 0.174627 | 0 | 0.527868 | 0.375445 | 0.511818 |
CCNC(=O)CN1CC(O)(CNC(=O)Cn2ccccc2=O)C1 | CCNC=O)CNCCO)CNC=O)Cnccccc6=O)))))))))))C4 | [C][C][N][C][=Branch1][C][=O][C][N][C][C][Branch1][C][O][Branch1][P][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][Ring1][P] | n18ccccc1=O.N16CC9(O)C1.C3(=O)C6.C4(=O)C8.CC5.N35.C79.N47 | [C][C][N][C][=Branch][=O][pop][C][N][C][C][Branch][O][pop][Branch][C][N][C][=Branch][=O][pop][C][N][C][=C][C][=C][C][=Branch][=O][pop][Ring1][=Branch][pop][C][Ring2][Ring1][Ring2] | 0.003577 | 0.92686 | 84.586883 | 0.546569 | 2.4917 | -1.319977 | -1.8527 | 322.365 | 2 | 0 | 0.01 | 0.00185 | 0.080645 | 0.120301 | 0.147287 | 0.347339 | 0.266667 | 0.177134 | 0.061183 | 0.101412 | 0 | 0 | 0.730606 | 0.557044 | 0.000037 | 0.140229 | 0.15454 | 0 | 0.028766 | 0 | 0.769457 | 0.362734 | -2.162039 |
Cc1ccc(CC(=O)NC2CN(C(=O)[C@@H]3C[C@H]3C3CC3)C2)cc1C | CccccCC=O)NCCNC=O)[C@@H]C[C@H]3CCC3)))))))C4)))))))cc6C | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc8cc1C.[C@@H]17C[C@H]1C1CC1.C16CN5C1.C8C4=O.C57=O.N46 | [C][C][=C][C][=C][Branch][C][C][=Branch][=O][pop][N][C][C][N][Branch][C][=Branch][=O][pop][CH1][C][CH1][Branch][C][C][C][Ring1][Ring1][pop][Ring1][Ring1][pop][C][Ring1][#C][pop][C][=C][Branch][C][pop][Ring2][Ring1][N] | 0.000844 | 0.9397 | 87.082081 | 0.901848 | 3.149905 | -0.825597 | 2.21904 | 326.44 | 4 | 0 | 0.04 | 0.002386 | 0.113821 | 0.151515 | 0.143939 | 0.338798 | 0.29304 | 0.267327 | 0.117065 | 0.105378 | 0 | 0 | 0.02281 | 0.039561 | 0.020252 | 0.165241 | 0.144003 | 0.000278 | 0.002136 | 0 | 0.764033 | 0.354539 | -0.112921 |
Cc1nc(CC(=O)N2CC[C@@H](N(C)Cc3nc(=O)n(C)[nH]3)C2)n[nH]1 | CcncCC=O)NCC[C@@H]NC)Ccnc=O)nC)[nH]5)))))))C5)))))))n[nH]5 | [C][C][=N][C][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring1][N][Branch1][C][C][C][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][NH1][Ring1][#Branch1][C][Ring1][#C][=N][NH1][Ring2][Ring1][#Branch1] | c18nc(=O)n(C)[nH]1.Cc1nc7n[nH]1.N14CC[C@@H]6C1.C7C4=O.N56C.C58 | [C][C][=N][C][Branch][C][C][=Branch][=O][pop][N][C][C][CH1][Branch][N][Branch][C][pop][C][C][=N][C][=Branch][=O][pop][N][Branch][C][pop][N][Ring1][#Branch][pop][C][Ring2][Ring1][C][pop][=N][N][Ring2][Ring1][=N] | 0.027078 | 0.732376 | 56.797085 | 0.710257 | 3.646985 | -1.944953 | -1.18968 | 334.384 | 3 | 0 | 0 | 0.011635 | 0.078125 | 0.125 | 0.151515 | 0.246154 | 0.145215 | 0.136296 | 0.108465 | 0.109937 | 0 | 0 | 0.688064 | 0.48885 | 0.000139 | 0.349215 | 0.353553 | 0 | 0.005927 | 0 | 0.781635 | 0.381138 | -3.085816 |
Cn1nnc(CNC(=O)C(=O)NCCOCC(F)(F)C(F)F)n1 | CnnncCNC=O)C=O)NCCOCCF)F)CF)F))))))))))))n5 | [C][N][N][=N][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][=N][Ring2][Ring1][=Branch1] | C5C(F)(F)C(F)F.Cn1nnc8n1.C2(=O)C3=O.C7C4.C68.N26.N37.O45 | [C][N][N][=N][C][Branch][C][N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][C][O][C][C][Branch][F][pop][Branch][F][pop][C][Branch][F][pop][F][pop][=N][Ring2][Ring1][N] | 0.020502 | 0.903704 | 81.258635 | 0.350957 | 2.992558 | -2.113308 | -1.1405 | 342.253 | 1 | 0 | 0 | 0.004663 | 0.108333 | 0.049645 | 0.057554 | 0.206718 | 0.107744 | 0.092807 | 0.027678 | 0.049758 | 0.000001 | 0.017206 | 0.652289 | 0.354746 | 0.000047 | 0.126182 | 0.00637 | 0 | 0.001524 | 0 | 0.780776 | 0.379839 | -2.266393 |
COc1cccc(-n2nc(-c3cccc4ncccc34)ccc2=O)c1 | COccccc-nnc-cccccncccc%106))))))))))ccc6=O)))))))c6 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][N][=C][Branch1][#C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][Ring1][S][=O][=C][Ring2][Ring1][#Branch1] | c17cccc2ncccc12.n16nc7ccc1=O.c15cccc6c1.CO5 | [C][O][C][=C][C][=C][C][Branch][N][N][=C][Branch][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][=N][Ring1][=Branch][pop][C][=C][C][=Branch][=O][pop][Ring2][Ring1][Ring1][pop][=C][Ring2][Ring1][=N] | 0.003666 | 0.951568 | 73.998592 | 0.577488 | 2.05503 | -1.547788 | 3.4563 | 329.359 | 4 | 0 | 0.01 | 0.000794 | 0.263158 | 0.143885 | 0.18797 | 0.258706 | 0.123457 | 0.075227 | 0.020103 | 0.133586 | 0 | 0.000005 | 0.038277 | 0.089281 | 0.070554 | 0.003096 | 0.135848 | 0.000054 | 0.361767 | 0 | 0.801928 | 0.411802 | 2.063242 |
CC(C)NC[C@H]1CN(C(=O)[C@@]2(C)CCC(=O)NC2)CCO1 | CCC)NC[C@H]CNC=O)[C@@]C)CCC=O)NC6)))))))CCO6 | [C][C][Branch1][C][C][N][C][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][C][O][Ring1][S] | [C@]16(C)CCC(=O)NC1.[C@H]17CN3CCO1.CC4C.C36=O.N45.C57 | [C][C][Branch][C][pop][N][C][CH1][C][N][Branch][C][=Branch][=O][pop][C][Branch][C][pop][C][C][C][=Branch][=O][pop][N][C][Ring1][O][pop][C][C][O][Ring2][Ring1][Ring1] | 0.003131 | 0.330963 | 12.952139 | 0.773579 | 3.602948 | -0.47439 | 0.1281 | 297.399 | 2 | 0 | 0 | 0.001125 | 0.040323 | 0.133858 | 0.1 | 0.225806 | 0.192593 | 0.195286 | 0.151046 | 0.079153 | 0 | 0 | 0.214513 | 0.263249 | 0.001371 | 0.007376 | 0.10957 | 0 | 0.000412 | 0 | 0.761793 | 0.351154 | -2.114238 |
FC(F)Oc1cccc(O[C@H]2CN3CCC2CC3)c1 | FCF)OcccccO[C@H]CNCCC6CC6)))))))))c6 | [F][C][Branch1][C][F][O][C][=C][C][=C][C][Branch1][=C][O][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][=C][Ring1][#C] | [C@H]14CN2CCC1CC2.c15cccc6c1.FC(F)O5.O46 | [F][C][Branch][F][pop][O][C][=C][C][=C][C][Branch][O][CH1][C][N][C][C][C][Branch][C][C][Ring1][=Branch][pop][Ring1][=Branch][pop][=C][Ring2][Ring1][C] | 0.001032 | 0.931277 | 23.164754 | 0.838625 | 3.526421 | -0.522347 | 2.761 | 269.291 | 4 | 0 | 0.02 | 0.020823 | 0.105263 | 0.101563 | 0.138211 | 0.487179 | 0.253968 | 0.2805 | 0.089984 | 0.098167 | 0 | 0.002292 | 0.000229 | 0.000241 | 0.01275 | 0.124778 | 0.116334 | 0 | 0.057205 | 0 | 0.767689 | 0.360063 | -0.186788 |
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