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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCO[C@H](C(=O)NCCNC[C@H](C)CC(C)C)C(C)C | CCO[C@H]C=O)NCCNC[C@H]C)CCC)C))))))))))CC)C | [C][C][O][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][C@H1][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C] | [C@@H]3(C1=O)C(C)C.C6[C@H](C)CC(C)C.C4C5.CC2.O23.N14.N56 | [C][C][O][CH1][Branch][C][=Branch][=O][pop][N][C][C][N][C][CH1][Branch][C][pop][C][C][Branch][C][pop][C][pop][C][Branch][C][pop][C] | 0.007267 | 0.968377 | 35.733608 | 0.573608 | 3.269434 | -0.022592 | 2.4355 | 286.46 | 0 | 0 | 0 | 0.001787 | 0.016393 | 0.061069 | 0.045455 | 0.196721 | 0.203922 | 0.155615 | 0.063628 | 0.027839 | 0 | 0 | 0.022169 | 0.030892 | 0.022159 | 0.00705 | 0.000041 | 0.000002 | 0 | 0 | 0.754731 | 0.340483 | -0.10541 |
CNS(=O)(=O)N1CCC(C(=O)N(C)Cc2nc(=O)o[nH]2)CC1 | CNS=O)=O)NCCCC=O)NC)Ccnc=O)o[nH]5))))))))CC6 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=Branch1][C][=O][O][NH1][Ring1][=Branch1][C][C][Ring1][P] | CNS(=O)(=O)N1CCC5CC1.c16nc(=O)o[nH]1.C35=O.N34C.C46 | [C][N][S][=Branch][=O][pop][=Branch][=O][pop][N][C][C][C][Branch][C][=Branch][=O][pop][N][Branch][C][pop][C][C][=N][C][=Branch][=O][pop][O][N][Ring1][=Branch][pop][C][C][Ring2][Ring1][Ring2] | 0.056346 | 0.43383 | 48.394929 | 0.674442 | 2.978179 | -1.644681 | -1.5025 | 333.37 | 2 | 0 | 0 | 0.002066 | 0.082645 | 0.097744 | 0.150794 | 0.247312 | 0.156028 | 0.12549 | 0.111812 | 0.104815 | 0 | 0.000051 | 0.645497 | 0.468486 | 0.000068 | 0.142062 | 0.108697 | 0 | 0.005412 | 0 | 0.766273 | 0.357923 | -2.501525 |
Cc1nc(CNC[C@](C)(NC(=O)c2cnn(C)c2)C2CC2)n[nH]1 | CcncCNC[C@]C)NC=O)ccnnC)c5)))))))CCC3)))))))n[nH]5 | [C][C][=N][C][Branch2][Ring1][=C][C][N][C][C@][Branch1][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring2][Ring1][=Branch1] | Cc1nc8n[nH]1.c17cnn(C)c1.C5[C@]69C.C37=O.C19CC1.C48.N45.N36 | [C][C][=N][C][Branch][C][N][C][C][Branch][C][pop][Branch][N][C][=Branch][=O][pop][C][C][=N][N][Branch][C][pop][C][=Ring1][=Branch][pop][C][C][C][Ring1][Ring1][pop][=N][N][Ring2][Ring1][N] | 0.001158 | 0.662022 | 77.265975 | 0.691643 | 3.602604 | -1.894934 | 0.53492 | 317.397 | 3 | 0 | 0.03 | 0.015867 | 0.08871 | 0.119403 | 0.11194 | 0.215385 | 0.246377 | 0.197183 | 0.100419 | 0.090847 | 0 | 0 | 0.69167 | 0.475369 | 0.003181 | 0.353553 | 0.357771 | 0.000006 | 0.00874 | 0 | 0.78293 | 0.383094 | -1.830193 |
O=S(=O)(CC[C@@H](O)c1ccccc1)Cc1ccc(F)cc1 | O=S=O)CC[C@@H]O)cccccc6)))))))))CccccF)cc6 | [O][=S][=Branch1][C][=O][Branch1][#C][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S(=O)(C3)CC[C@H]2O.c13ccc(F)cc1.c12ccccc1 | [O][=S][=Branch][=O][pop][Branch][C][C][CH1][Branch][O][pop][C][=C][C][=C][C][=C][Ring1][=Branch][pop][C][C][=C][C][=C][Branch][F][pop][C][=C][Ring1][#Branch] | 0.0442 | 0.89787 | 101.245082 | 0.892528 | 2.396185 | -0.971954 | 2.8642 | 308.374 | 2 | 0 | 0 | 0.000589 | 0.226415 | 0.150794 | 0.210084 | 0.436364 | 0.337349 | 0.201709 | 0.023256 | 0.107794 | 0 | 0.0002 | 0.034601 | 0.070686 | 0.045674 | 0.256074 | 0.143681 | 0.001926 | 0.133018 | 0 | 0.512415 | 0.352094 | 1.24114 |
Cc1ncc(S(=O)(=O)NCCCN(C)S(C)(=O)=O)n1C | CcnccS=O)=O)NCCCNC)SC)=O)=O))))))))n5C | [C][C][=N][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Ring2][Ring1][C][C] | Cc1ncc(S4(=O)=O)n1C.C2CC3.S5(C)(=O)=O.N35C.N24 | [C][C][=N][C][=C][Branch][S][=Branch][=O][pop][=Branch][=O][pop][N][C][C][C][N][Branch][C][pop][S][Branch][C][pop][=Branch][=O][pop][=O][pop][N][Branch][C][pop][Ring2][Ring1][Branch] | 0.015391 | 0.960652 | 57.473369 | 0.667614 | 2.820932 | -1.635408 | -0.71168 | 324.428 | 1 | 0 | 0.01 | 0.000337 | 0.108108 | 0.095238 | 0.141667 | 0.22409 | 0.188235 | 0.091503 | 0.050303 | 0.077315 | 0 | 0.000054 | 0.690457 | 0.384857 | 0.000318 | 0.11529 | 0.005866 | 0 | 0.002888 | 0 | 0.783384 | 0.38378 | -1.761518 |
COCCn1c(C2=NNC(=O)C2)nnc1N1CC[C@@H](OC)C1 | COCCncC=NNC=O)C5)))))nnc5NCC[C@@H]OC))C5 | [C][O][C][C][N][C][Branch1][O][C][=N][N][C][=Branch1][C][=O][C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][#Branch1] | n16c5nnc1C1=NNC(=O)C1.N15CC[C@@H]4C1.C3C6.CO3.O4C | [C][O][C][C][N][C][Branch][C][=N][N][C][=Branch][=O][pop][C][Ring1][=Branch][pop][=N][N][=C][Branch][N][C][C][CH1][Branch][O][C][pop][C][Ring1][#Branch][pop][Ring1][=C] | 0.003563 | 0.794493 | 4.865076 | 0.75212 | 3.522501 | -1.53179 | -0.6264 | 308.342 | 3 | 0 | 0.01 | 0.002703 | 0.063492 | 0.11194 | 0.129771 | 0.266667 | 0.121212 | 0.176517 | 0.100215 | 0.099983 | 0 | 0.000005 | 0.661099 | 0.465011 | 0.00042 | 0.120583 | 0.34641 | 0 | 0.019358 | 0 | 0.776418 | 0.373253 | -2.543755 |
NC(=O)CN1C[C@H]2C(NC(=O)CCCN3C(=O)CNC3=O)[C@@H]2C1 | NC=O)CNC[C@H]CNC=O)CCCNC=O)CNC5=O)))))))))))[C@@H]3C6 | [N][C][=Branch1][C][=O][C][N][C][C@H1][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1] | N15C[C@H]2C6[C@@H]2C1.N17C(=O)CNC1=O.C4(=O)CCC7.NC(=O)C5.N46 | [N][C][=Branch][=O][pop][C][N][C][CH1][C][Branch][N][C][=Branch][=O][pop][C][C][C][N][C][=Branch][=O][pop][C][N][C][=Branch][=O][pop][Ring1][=Branch][pop][CH1][Branch][C][Ring2][Ring1][=Branch][pop][Ring2][Ring1][Ring1] | 0.245668 | 0.859348 | 36.055283 | 0.460746 | 3.50611 | -1.190008 | -2.1499 | 323.353 | 3 | 0 | 0.01 | 0.00254 | 0.046512 | 0.086957 | 0.095588 | 0.277333 | 0.091503 | 0.12093 | 0.074923 | 0.086213 | 0 | 0 | 0.631858 | 0.489799 | 0.000017 | 0.007184 | 0.345033 | 0 | 0.018471 | 0 | 0.76017 | 0.348701 | -3.586263 |
Cc1ccc(N2CCC[C@@H]2CNC(=O)c2nn(C)cc2Cl)nn1 | CccccNCCC[C@@H]5CNC=O)cnnC)cc5Cl))))))))))))))nn6 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Cl][N][=N][Ring2][Ring1][=Branch1] | Cc1ccc5nn1.c16nn(C)cc1Cl.N15CCC[C@@H]17.C36=O.C47.N34 | [C][C][=C][C][=C][Branch][N][C][C][C][CH1][Branch][C][N][C][=Branch][=O][pop][C][=N][N][Branch][C][pop][C][=C][Branch][Cl][pop][Ring1][=Branch][pop][Ring1][Branch][pop][N][=N][Ring2][Ring1][N] | 0.000784 | 0.856857 | 84.244972 | 0.918157 | 3.087921 | -2.048105 | 1.57072 | 334.811 | 3 | 0 | 0 | 0.004238 | 0.123967 | 0.126866 | 0.153846 | 0.314363 | 0.210526 | 0.17552 | 0.0923 | 0.118642 | 0 | 0.000005 | 0.328679 | 0.373299 | 0.014034 | 0.338754 | 0.404888 | 0.122608 | 0.08834 | 0 | 0.791255 | 0.395675 | -0.490561 |
C[C@H]1CN(C(=O)c2cnc(N(C)C)cn2)C[C@H]1NC(=O)C(N)=O | C[C@H]CNC=O)ccncNC)C))cn6)))))))C[C@H]5NC=O)CN)=O | [C][C@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=N][Ring1][=Branch2][C][C@H1][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][=O] | C[C@H]1CN3C[C@H]16.c17cnc5cn1.C4(=O)C(N)=O.C37=O.N5(C)C.N46 | [C][CH1][C][N][Branch][C][=Branch][=O][pop][C][=C][N][=C][Branch][N][Branch][C][pop][C][pop][C][=N][Ring1][N][pop][C][CH1][Branch][N][C][=Branch][=O][pop][C][Branch][N][pop][=O][pop][Ring2][Ring1][Ring1] | 0.066204 | 0.774148 | 38.95084 | 0.660991 | 3.538159 | -1.260591 | -1.3954 | 320.353 | 2 | 0 | 0.01 | 0.000845 | 0.081301 | 0.088235 | 0.113636 | 0.256 | 0.168421 | 0.156322 | 0.096386 | 0.077777 | 0 | 0.000002 | 0.717211 | 0.466564 | 0.000087 | 0.145544 | 0.12795 | 0 | 0.038572 | 0 | 0.769336 | 0.362553 | -3.098682 |
C[C@H](CN(C)C(=O)[C@H](C)C#N)Nc1ncnc2cccc(F)c12 | C[C@H]CNC)C=O)[C@H]C)C#N))))))NcncncccccF)c%106 | [C][C@H1][Branch1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][N][C][=N][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][O][Ring1][#Branch1] | c16ncnc2cccc(F)c12.C3(=O)[C@H](C)C#N.C[C@@H]4C5.N35C.N46 | [C][CH1][Branch][C][N][Branch][C][pop][C][=Branch][=O][pop][CH1][Branch][C][pop][C][#N][pop][N][C][=N][C][=N][C][=C][C][=C][C][Branch][F][pop][=C][Ring1][=C][Ring1][#Branch] | 0.001336 | 0.937879 | 81.05546 | 0.914314 | 3.557857 | -1.449459 | 2.18738 | 315.352 | 2 | 0 | 0.02 | 0.000504 | 0.116667 | 0.11194 | 0.138462 | 0.319559 | 0.30303 | 0.146487 | 0.063322 | 0.081713 | 0 | 0.000018 | 0.410905 | 0.438559 | 0.034149 | 0.29905 | 0.141306 | 0.316474 | 0.232718 | 0 | 0.794177 | 0.40009 | -0.624427 |
C=CCOCC(=O)NC1[C@@H]2CN(Cc3nncn3C)C[C@@H]12 | C=CCOCC=O)NC[C@@H]CNCcnncn5C)))))))C[C@@H]65 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][#Branch2][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C@@H1][Ring1][=N][Ring1][N] | C18[C@@H]2CN7C[C@@H]12.c19nncn1C.C6C4=O.C=CC5.O56.N48.C79 | [C][=C][C][O][C][C][=Branch][=O][pop][N][C][CH1][C][N][Branch][C][C][=N][N][=C][N][Branch][C][pop][Ring1][Branch][pop][C][CH1][Ring1][S][Ring1][#C] | 0.001379 | 0.772253 | 29.714111 | 0.544759 | 3.691285 | -1.458245 | -0.4359 | 291.355 | 3 | 0 | 0.01 | 0.004027 | 0.048 | 0.073529 | 0.098485 | 0.260163 | 0.125 | 0.1489 | 0.072289 | 0.074682 | 0 | 0.000001 | 0.27258 | 0.271462 | 0.000512 | 0.132289 | 0.309839 | 0 | 0.030694 | 0 | 0.76761 | 0.359944 | -2.613435 |
C#CCN[C@H]1C[C@H](NC(=O)[C@@H]2CC(=O)NC(=O)N2)C1 | C#CCN[C@H]C[C@H]NC=O)[C@@H]CC=O)NC=O)N6))))))))C4 | [C][#C][C][N][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring1][#C] | [C@@H]17CC(=O)NC(=O)N1.[C@H]15C[C@H]6C1.C#CC4.C37=O.N45.N36 | [C][#C][C][N][CH1][C][CH1][Branch][N][C][=Branch][=O][pop][CH1][C][C][=Branch][=O][pop][N][C][=Branch][=O][pop][N][Ring1][O][pop][C][Ring2][Ring1][C] | 0.028176 | 0.271082 | 0.812161 | 0.462141 | 3.506269 | -0.546752 | -1.5455 | 264.285 | 2 | 0 | 0.01 | 0.002939 | 0.033613 | 0.095238 | 0.062016 | 0.22409 | 0.153257 | 0.116095 | 0.101816 | 0.072928 | 0 | 0.011109 | 0.624946 | 0.404152 | 0.000059 | 0.006564 | 0.106643 | 0 | 0.011947 | 0 | 0.761228 | 0.3503 | -3.165071 |
C[C@H](C(N)=O)N1[C@H]2CCC[C@H]1CN(C(=O)[C@@H]1C[C@H]1C(C)(C)C)C2 | C[C@H]CN)=O))N[C@H]CCC[C@H]6CNC=O)[C@@H]C[C@H]3CC)C)C))))))C8 | [C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P] | N14[C@H]2CCC[C@H]1CN3C2.C[C@@H]4C(N)=O.[C@@H]15C[C@H]16.C6(C)(C)C.C35=O | [C][CH1][Branch][C][Branch][N][pop][=O][pop][N][CH1][C][C][C][CH1][Branch][C][N][Branch][C][=Branch][=O][pop][CH1][C][CH1][Branch][C][Branch][C][pop][Branch][C][pop][C][pop][Ring1][Ring1][pop][C][Ring2][Ring1][Ring2][pop][Ring1][=Branch] | 0.002752 | 0.803985 | 10.108339 | 0.858552 | 4.832164 | -0.495846 | 1.6077 | 321.465 | 3 | 0 | 0 | 0.002603 | 0.047244 | 0.064748 | 0.080882 | 0.21875 | 0.137457 | 0.17656 | 0.141264 | 0.062598 | 0 | 0 | 0.145997 | 0.203868 | 0.011697 | 0.008594 | 0.293151 | 0.00031 | 0.000001 | 0 | 0.755023 | 0.340923 | -9.549889 |
CCOc1cc(C)ccc1-c1cc2nn[nH]c2cc1F | CCOcccC)ccc6-cccnn[nH]c5cc9F | [C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=C][C][N][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][F] | c15cc2nn[nH]c2cc1F.c14cc(C)ccc15.CC3.O34 | [C][C][O][C][=C][C][Branch][C][pop][=C][C][=C][Branch][C][=C][C][N][=N][N][C][Branch][C][=C][Branch][F][pop][Ring1][N][pop][=Ring1][Branch][pop][Ring1][#Branch] | 0.008741 | 0.056867 | 26.365851 | 0.793156 | 2.580764 | -1.437749 | 3.47112 | 271.295 | 3 | 0 | 0 | 0.000743 | 0.185185 | 0.162602 | 0.154472 | 0.350877 | 0.229885 | 0.144781 | 0.029336 | 0.13568 | 0 | 0.013192 | 0.016198 | 0.038457 | 0.075058 | 0.081583 | 0.418854 | 0.000011 | 0.063441 | 0 | 0.79406 | 0.399912 | 1.442836 |
COC[C@@H]1CCCCN1C(=O)[C@@H]1CCCc2nc[nH]c21 | COC[C@@H]CCCCN6C=O)[C@@H]CCCcnc[nH]c59 | [C][O][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][=Branch2] | C3(=O)[C@@H]1CCCc2nc[nH]c21.[C@@H]15CCCCN13.CO4.C45 | [C][O][C][CH1][C][C][C][C][N][Branch][C][=Branch][=O][pop][CH1][C][C][C][C][N][=C][N][C][Ring1][N][=Ring1][Branch][pop][Ring1][=Branch] | 0.033926 | 0.589761 | 51.573649 | 0.917104 | 3.621651 | -0.704198 | 1.8571 | 277.368 | 3 | 0 | 0.01 | 0.012241 | 0.057377 | 0.090909 | 0.091603 | 0.238482 | 0.143369 | 0.27032 | 0.101266 | 0.080719 | 0 | 0 | 0.066668 | 0.100228 | 0.015348 | 0.152892 | 0.312348 | 0.014951 | 0.022141 | 0 | 0.763583 | 0.353858 | -0.931231 |
CCc1nnc([C@@H](C)NCCNC(=O)Cc2cnn(C)c2)o1 | CCcnnc[C@@H]C)NCCNC=O)CccnnC)c5))))))))))))o5 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][N][C][C][N][C][=Branch1][C][=O][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][Ring2][Ring1][Ring2] | c17nnc8o1.c19cnn(C)c1.C3(=O)C9.[C@H]48C.C5C6.CC7.N45.N36 | [C][C][C][=N][N][=C][Branch][CH1][Branch][C][pop][N][C][C][N][C][=Branch][=O][pop][C][C][C][=N][N][Branch][C][pop][C][=Ring1][=Branch][pop][O][Ring2][Ring1][#Branch] | 0.116687 | 0.934465 | 88.445016 | 0.684068 | 3.081293 | -2.309821 | 0.375 | 306.37 | 2 | 0 | 0.07 | 0.023594 | 0.072581 | 0.096296 | 0.097015 | 0.230971 | 0.306513 | 0.134316 | 0.05814 | 0.074721 | 0 | 0 | 0.697994 | 0.448412 | 0.002352 | 0.342997 | 0.132682 | 0.000003 | 0.018387 | 0 | 0.795811 | 0.402558 | -1.316256 |
CCn1nncc1CNC[C@H]1CCN(C(=O)Cc2cncn2C)C1 | CCnnncc5CNC[C@H]CCNC=O)Cccncn5C))))))))C5 | [C][C][N][N][=N][C][=C][Ring1][Branch1][C][N][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][N][=C][N][Ring1][Branch1][C][C][Ring1][=C] | n16nncc17.[C@H]19CCN3C1.c18cncn1C.C3(=O)C8.CC6.C47.N45.C59 | [C][C][N][N][=N][C][=C][Branch][C][N][C][CH1][C][C][N][Branch][C][=Branch][=O][pop][C][C][=C][N][=C][N][Branch][C][pop][Ring1][Branch][pop][C][Ring1][P][pop][Ring1][Branch] | 0.000441 | 0.934007 | 65.830023 | 0.784483 | 3.403485 | -1.654734 | 0.2123 | 331.424 | 3 | 0 | 0.01 | 0.014869 | 0.068702 | 0.091549 | 0.124088 | 0.218905 | 0.217687 | 0.202212 | 0.088197 | 0.096967 | 0 | 0 | 0.433985 | 0.47354 | 0.001902 | 0.359211 | 0.350823 | 0.000001 | 0.001838 | 0 | 0.782035 | 0.381742 | -1.816233 |
O=C(CCc1cncc(F)c1)NC[C@H]1CN(C(=O)CC2CC2)C[C@H]1O | O=CCCccnccF)c6))))))))NC[C@H]CNC=O)CCCC3)))))C[C@H]5O | [O][=C][Branch1][=C][C][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C@H1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][C@H1][Ring1][O][O] | c18cncc(F)c1.[C@H]16CN4C[C@H]1O.O=C3CC8.C4(=O)C7.C17CC1.N35.C56 | [O][=C][Branch][C][C][C][=C][N][=C][C][Branch][F][pop][=C][Ring1][#Branch][pop][N][C][CH1][C][N][Branch][C][=Branch][=O][pop][C][C][C][C][Ring1][Ring1][pop][C][CH1][Branch][O][pop][Ring1][=C] | 0.001266 | 0.680435 | 78.22203 | 0.765858 | 3.276885 | -0.963583 | 0.8889 | 349.406 | 3 | 0 | 0.02 | 0.006603 | 0.084615 | 0.098592 | 0.107143 | 0.341333 | 0.215488 | 0.166667 | 0.097524 | 0.086274 | 0 | 0 | 0.462096 | 0.543412 | 0.006643 | 0.153895 | 0.349482 | 0.000868 | 0.011453 | 0 | 0.769084 | 0.362171 | -1.192626 |
CCCCC(=O)N1CCC2(C1)CN(C(=O)c1cnn(C)c1N)C2 | CCCCC=O)NCCCC5)CNC=O)ccnnC)c5N)))))))C4 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][Ring1][=C] | N13CCC2(C1)CN4C2.c15cnn(C)c1N.CCCCC3=O.C45=O | [C][C][C][C][C][=Branch][=O][pop][N][C][C][C][Branch][C][Ring1][Branch][pop][C][N][Branch][C][=Branch][=O][pop][C][C][=N][N][Branch][C][pop][C][Branch][N][pop][=Ring1][=Branch][pop][C][Ring1][P] | 0.000655 | 0.386763 | 64.978839 | 0.89213 | 3.154878 | -1.269461 | 0.867 | 319.409 | 3 | 0 | 0 | 0.002293 | 0.072 | 0.095588 | 0.129771 | 0.217054 | 0.182456 | 0.178824 | 0.078942 | 0.09689 | 0 | 0 | 0.4815 | 0.508107 | 0.005694 | 0.149532 | 0.359211 | 0.000469 | 0.004042 | 0 | 0.779412 | 0.377778 | -1.061519 |
Cc1c(CC(=O)N2CC[C@](C)(CNC(=O)[C@H](C)C(C)C)C2)cnn1C | CccCC=O)NCC[C@]C)CNC=O)[C@H]C)CC)C))))))C5)))))))cnn5C | [C][C][=C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][#C][C][=N][N][Ring2][Ring1][#Branch1][C] | Cc1c7cnn1C.N13CC[C@@]6(C)C1.C4(=O)[C@H](C)C(C)C.C7C3=O.C56.N45 | [C][C][=C][Branch][C][C][=Branch][=O][pop][N][C][C][C][Branch][C][pop][Branch][C][N][C][=Branch][=O][pop][CH1][Branch][C][pop][C][Branch][C][pop][C][pop][C][Ring2][Ring1][C][pop][C][=N][N][Branch][C][pop][Ring2][Ring1][=N] | 0.001696 | 0.627377 | 53.899008 | 0.853929 | 3.602829 | -0.822371 | 1.91792 | 348.491 | 2 | 0 | 0.01 | 0.002791 | 0.069767 | 0.125 | 0.125926 | 0.246154 | 0.190476 | 0.196429 | 0.115704 | 0.087531 | 0 | 0 | 0.154108 | 0.217116 | 0.019705 | 0.146997 | 0.125446 | 0.000147 | 0 | 0 | 0.771329 | 0.365564 | -0.866246 |
CC/C=C(/C)C(=O)N[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)C1 | CC/C=C/C)C=O)N[C@@H]CCCNC=O)[C@H]C[C@@H]3cccccc6))))))))))C6 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | [C@@H]15CCCN4C1.c18ccccc1.C=7(C)C3=O.[C@H]16C[C@@H]18.CCC=7.C46=O.N35 | [C][C][/C][=C][Branch][/C][pop][C][=Branch][=O][pop][N][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][CH1][C][CH1][Branch][C][=C][C][=C][C][=C][Ring1][=Branch][pop][Ring1][Ring1][pop][C][Ring2][Ring1][Ring2] | 0.030524 | 0.891099 | 81.596637 | 0.836618 | 3.313464 | -0.696921 | 3.2536 | 340.467 | 3 | 0 | 0 | 0.001848 | 0.092308 | 0.105634 | 0.181818 | 0.352 | 0.277778 | 0.250765 | 0.104828 | 0.10997 | 0 | 0 | 0.015263 | 0.0418 | 0.063738 | 0.165909 | 0.417855 | 0.000001 | 0.000119 | 0 | 0.756142 | 0.342614 | 0.41214 |
CCSCCC(=O)N1CCC[C@H](NC[C@@H](CC)OC)C1 | CCSCCC=O)NCCC[C@H]NC[C@@H]CC))OC)))))C6 | [C][C][S][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch2][N][C][C@@H1][Branch1][Ring1][C][C][O][C][C][Ring1][=N] | N12CCC[C@H]7C1.C6CC2=O.C4[C@H]3CC.CC5.S56.N47.O3C | [C][C][S][C][C][C][=Branch][=O][pop][N][C][C][C][CH1][Branch][N][C][CH1][Branch][C][C][pop][O][C][pop][C][Ring1][S] | 0.00086 | 0.855255 | 64.703807 | 0.662639 | 3.347418 | -1.047661 | 2.1352 | 302.484 | 1 | 0 | 0.01 | 0.001139 | 0.024194 | 0.075758 | 0.093023 | 0.216802 | 0.179775 | 0.176367 | 0.118421 | 0.062443 | 0 | 0 | 0.007407 | 0.00966 | 0.012927 | 0.008384 | 0.006282 | 0.000004 | 0.000009 | 0 | 0.75746 | 0.344605 | -0.408336 |
CC(C)(CO)C(=O)N1CCN(CCn2cncn2)CC1 | CCC)CO))C=O)NCCNCCncncn5)))))))CC6 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][=N] | CC(C)(CO)C3=O.N13CCN4CC1.n15cncn1.C4C5 | [C][C][Branch][C][pop][Branch][C][O][pop][C][=Branch][=O][pop][N][C][C][N][Branch][C][C][N][C][=N][C][=N][Ring1][Branch][pop][C][C][Ring1][S] | 0.007809 | 0.797643 | 83.698911 | 0.782987 | 2.542425 | -1.595954 | -0.5592 | 281.36 | 2 | 0 | 0 | 0.014857 | 0.058333 | 0.075758 | 0.184874 | 0.268908 | 0.19697 | 0.17193 | 0.075949 | 0.083853 | 0 | 0 | 0.292248 | 0.36535 | 0.000412 | 0.129488 | 0.104895 | 0 | 0.007061 | 0 | 0.772474 | 0.367294 | -1.321077 |
C[C@H](CNC[C@H](O)CC(F)(F)F)c1nccs1 | C[C@H]CNC[C@H]O)CCF)F)F)))))))cnccs5 | [C][C@H1][Branch1][P][C][N][C][C@H1][Branch1][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][C][=C][S][Ring1][Branch1] | C3[C@H](O)CC(F)(F)F.c14nccs1.C[C@@H]4C2.N23 | [C][CH1][Branch][C][N][C][CH1][Branch][O][pop][C][C][Branch][F][pop][Branch][F][pop][F][pop][C][=N][C][=C][S][Ring1][Branch] | 0.004053 | 0.964891 | 34.558328 | 0.83065 | 3.635396 | -0.872559 | 2.1495 | 268.304 | 1 | 0 | 0.01 | 0.011509 | 0.114286 | 0.064516 | 0.056452 | 0.182336 | 0.351852 | 0.137536 | 0.039287 | 0.035136 | 0.00004 | 0.103765 | 0.012675 | 0.014529 | 0.007964 | 0.106198 | 0.004499 | 0.000821 | 0.001307 | 0 | 0.763518 | 0.35376 | -0.743862 |
CC(=O)N[C@@H](C)C(=O)N1CCCC2(CN(CC(=O)N(C)C)C2)C1 | CC=O)N[C@@H]C)C=O)NCCCCCNCC=O)NC)C))))C4)))C6 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring1][#C] | N14CCCC2(C1)CN7C2.[C@H]6(C)C4=O.C7C5=O.CC3=O.N5(C)C.N36 | [C][C][=Branch][=O][pop][N][CH1][Branch][C][pop][C][=Branch][=O][pop][N][C][C][C][C][Branch][C][N][Branch][C][C][=Branch][=O][pop][N][Branch][C][pop][C][pop][C][Ring1][=N][pop][C][Ring2][Ring1][C] | 0.032268 | 0.65709 | 65.971776 | 0.758311 | 3.506658 | -1.093571 | -0.4764 | 324.425 | 2 | 0 | 0.01 | 0.003644 | 0.03125 | 0.080882 | 0.131783 | 0.284153 | 0.138889 | 0.160494 | 0.104116 | 0.062779 | 0 | 0 | 0.254626 | 0.319192 | 0.000519 | 0.008853 | 0.102825 | 0 | 0.000108 | 0 | 0.757399 | 0.344514 | -2.420169 |
C[C@@H]1C[C@@H](NC(=O)NCC2(N(C)C)CC2)CCN1Cc1ccccc1 | C[C@@H]C[C@@H]NC=O)NCCNC)C))CC3)))))))CCN6Ccccccc6 | [C][C@@H1][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][=Branch1][C][C][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C[C@@H]1C[C@@H]8CCN17.c1%10ccccc1.C169CC1.C34=O.N6(C)C.N38.N45.C59.C7%10 | [C][CH1][C][CH1][Branch][N][C][=Branch][=O][pop][N][C][C][Branch][N][Branch][C][pop][C][pop][C][C][Ring1][=Branch][pop][C][C][N][Branch][C][C][=C][C][=C][C][=C][Ring1][=Branch][pop][Ring2][Ring1][Ring2] | 0.141557 | 0.231905 | 69.216287 | 0.833199 | 3.157056 | -1.292823 | 2.4329 | 344.503 | 3 | 0 | 0 | 0.026921 | 0.084615 | 0.138686 | 0.210938 | 0.382514 | 0.263889 | 0.231481 | 0.131306 | 0.106609 | 0 | 0 | 0.018062 | 0.028995 | 0.023569 | 0.145179 | 0.396838 | 0.000002 | 0 | 0 | 0.76659 | 0.358402 | 0.027601 |
CCn1nc(C)cc1C(=O)NCCCNCc1snnc1C | CCnncC)cc5C=O)NCCCNCcsnnc5C | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][S][N][=N][C][=Ring1][Branch1][C] | n17nc(C)cc16.c18snnc1C.C3CC4.C26=O.CC7.N23.N45.C58 | [C][C][N][N][=C][Branch][C][pop][C][=C][Branch][C][=Branch][=O][pop][N][C][C][C][N][C][C][S][N][=N][C][Branch][C][pop][=Ring1][Branch][pop][Ring1][=Branch] | 0.000985 | 0.973036 | 103.757508 | 0.715291 | 2.683182 | -2.364056 | 1.28104 | 322.438 | 2 | 0 | 0.03 | 0.008389 | 0.099174 | 0.104478 | 0.105263 | 0.21875 | 0.287879 | 0.138272 | 0.04452 | 0.072531 | 0 | 0 | 0.501578 | 0.424861 | 0.009876 | 0.314918 | 0.137325 | 0.017386 | 0.016891 | 0 | 0.793715 | 0.399392 | -0.206946 |
COC1(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)CCCCC1 | COCC=O)N[C@@H][C@@H]CCO[C@@H]5C7C)C))))))))))CCCCC6 | [C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C][C][C][Ring2][Ring1][C] | [C@@H]16[C@@H]2CCO[C@@H]2C1(C)C.C157CCCCC1.C47=O.CO5.N46 | [C][O][C][Branch][C][=Branch][=O][pop][N][CH1][CH1][C][C][O][CH1][Branch][C][Branch][C][pop][Branch][C][pop][Ring1][#Branch][pop][Ring1][Branch][pop][C][C][C][C][C][Ring2][Ring1][Branch] | 0.003318 | 0.771129 | 23.508686 | 0.862982 | 4.076536 | 1.10584 | 2.2654 | 281.396 | 3 | 0 | 0 | 0.000692 | 0.016 | 0.092308 | 0.06015 | 0.229508 | 0.130435 | 0.202975 | 0.162145 | 0.049192 | 0 | 0 | 0.016603 | 0.023615 | 0.017294 | 0.007682 | 0.269408 | 0.000148 | 0.000443 | 0 | 0.754128 | 0.339571 | -1.192306 |
C[C@H]1[C@H](C)N(C(=O)c2cccc3c2ccn3C)CCN1C | C[C@H][C@H]C)NC=O)cccccc6ccn5C)))))))))))CCN6C | [C][C@H1][C@H1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][C][N][Ring2][Ring1][Ring1][C] | c15cccc2c1ccn2C.C[C@H]1[C@H](C)N4CCN1C.C45=O | [C][CH1][CH1][Branch][C][pop][N][Branch][C][=Branch][=O][pop][C][=C][C][=C][C][=C][Branch][C][=C][N][Branch][C][pop][Ring1][Branch][pop][Ring1][=Branch][pop][C][C][N][Branch][C][pop][Ring2][Ring1][=Branch] | 0.003082 | 0.941482 | 44.143734 | 0.804399 | 3.284432 | -0.753746 | 2.3429 | 285.391 | 3 | 0 | 0.02 | 0.007989 | 0.121739 | 0.142857 | 0.191667 | 0.377581 | 0.321285 | 0.243986 | 0.101266 | 0.134156 | 0 | 0 | 0.00105 | 0.001025 | 0.010753 | 0.30532 | 0.379563 | 0.000001 | 0.04917 | 0 | 0.763671 | 0.353992 | -0.187963 |
CCC[C@H](O)CNC(=O)Nc1ccc(F)c(N2CCCNC2=O)c1 | CCC[C@H]O)CNC=O)NccccF)cNCCCNC6=O)))))))c6 | [C][C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][=Branch1][=O][=C][Ring1][=C] | c16ccc(F)c7c1.N17CCCNC1=O.CCC[C@H](O)C5.C34=O.N35.N46 | [C][C][C][CH1][Branch][O][pop][C][N][C][=Branch][=O][pop][N][C][=C][C][=C][Branch][F][pop][C][Branch][N][C][C][C][N][C][=Branch][=O][pop][Ring1][=Branch][pop][=C][Ring1][P] | 0.005219 | 0.926471 | 99.219659 | 0.639207 | 2.885213 | -1.609228 | 2.0279 | 338.383 | 2 | 0 | 0.03 | 0.011157 | 0.121951 | 0.141791 | 0.151515 | 0.392157 | 0.289855 | 0.19222 | 0.072412 | 0.125258 | 0 | 0 | 0.573752 | 0.576893 | 0.034512 | 0.151454 | 0.143426 | 0.022366 | 0.02338 | 0 | 0.780187 | 0.37895 | 0.071377 |
COCC(=O)N1C[C@H](O)[C@@H](N(C)C(=O)Cc2csc(C)n2)C1 | COCC=O)NC[C@H]O)[C@@H]NC)C=O)CccscC)n5))))))))C5 | [C][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][P] | N13C[C@H]6[C@@H](O)C1.c17csc(C)n1.C5C3=O.C4(=O)C7.N46C.CO5 | [C][O][C][C][=Branch][=O][pop][N][C][CH1][Branch][O][pop][CH1][Branch][N][Branch][C][pop][C][=Branch][=O][pop][C][C][=C][S][C][Branch][C][pop][=N][Ring1][=Branch][pop][C][Ring2][Ring1][Ring2] | 0.000893 | 0.578272 | 67.041722 | 0.800671 | 3.40136 | -1.441563 | -0.32948 | 327.406 | 2 | 0 | 0.04 | 0.000919 | 0.07377 | 0.131783 | 0.124031 | 0.273224 | 0.2397 | 0.217822 | 0.111812 | 0.077356 | 0 | 0.000001 | 0.473484 | 0.470062 | 0.000733 | 0.146826 | 0.143076 | 0 | 0.032672 | 0 | 0.771428 | 0.365713 | -2.191409 |
C[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CCC[C@H](C(=O)O)C1 | C[C@@H]C[C@H]O)CN5C=O)[C@@H]CCC[C@H]C=O)O))C6 | [C][C@@H1][C][C@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2] | C[C@@H]1C[C@H](O)CN12.[C@@H]13CCC[C@H]4C1.C23=O.C4(=O)O | [C][CH1][C][CH1][Branch][O][pop][C][N][Branch][C][=Branch][=O][pop][CH1][C][C][C][CH1][Branch][C][=Branch][=O][pop][O][pop][C][Ring1][N][pop][Ring1][=Branch] | 0.764091 | 0.909825 | 0.806232 | 0.766825 | 3.491127 | 0.028043 | 0.8591 | 255.314 | 2 | 0 | 0.01 | 0.001519 | 0.034483 | 0.054688 | 0.063492 | 0.20339 | 0.15873 | 0.193732 | 0.140422 | 0.052223 | 0 | 0.00001 | 0.32242 | 0.410131 | 0.004831 | 0.008919 | 0.095788 | 0.001466 | 0.010143 | 0 | 0.75401 | 0.339392 | -1.470435 |
C[C@@H](C(=O)NN1CCc2ccccc2C1=O)N1CCc2ccccc2C1 | C[C@@H]C=O)NNCCcccccc6C%10=O)))))))))))))NCCcccccc6C%10 | [C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C[C@H]3C(=O)NN1CCc2ccccc2C1=O.N13CCc2ccccc2C1 | [C][CH1][Branch][C][=Branch][=O][pop][N][N][C][C][C][=C][C][=C][C][=C][Branch][C][=Branch][=O][pop][Ring1][=N][pop][Ring1][=Branch][pop][N][C][C][C][=C][C][=C][C][=C][Branch][C][Ring1][=N][pop][Ring1][=Branch] | 0.007091 | 0.787369 | 67.921906 | 0.923917 | 2.890248 | -0.81753 | 2.1629 | 349.434 | 4 | 0 | 0 | 0.133127 | 0.168 | 0.141844 | 0.259843 | 0.466667 | 0.266667 | 0.192067 | 0.06647 | 0.143213 | 0 | 0 | 0.039348 | 0.060675 | 0.02099 | 0.325669 | 0.143197 | 0.002037 | 0.025545 | 0 | 0.770529 | 0.364354 | 0.159457 |
CCC(CC)(CO)C(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1 | CCCCC))CO))C=O)NccccCCC=O)NCCCC5))))))))cc6 | [C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | CCC(CC)(CO)C3=O.c15ccc6cc1.C6CC4=O.N14CCCC1.N35 | [C][C][C][Branch][C][C][pop][Branch][C][O][pop][C][=Branch][=O][pop][N][C][=C][C][=C][Branch][C][C][C][=Branch][=O][pop][N][C][C][C][C][Ring1][Branch][pop][C][=C][Ring2][Ring1][C] | 0.001168 | 0.915857 | 132.013956 | 0.760159 | 2.3314 | -0.771326 | 2.9788 | 346.471 | 2 | 0 | 0 | 0.000897 | 0.119048 | 0.164179 | 0.174242 | 0.396694 | 0.315412 | 0.238994 | 0.070063 | 0.115758 | 0 | 0 | 0.135514 | 0.327638 | 0.074163 | 0.158177 | 0.150186 | 0.000037 | 0.000006 | 0 | 0.766597 | 0.358414 | 1.398762 |
Cc1cc([C@@H](C)N[C@@H]2CCCCNC2=O)n(C)n1 | Cccc[C@@H]C)N[C@@H]CCCCNC7=O))))))))))nC)n5 | [C][C][C][=C][Branch1][S][C@@H1][Branch1][C][C][N][C@@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][N][Branch1][C][C][N][=Ring1][P] | [C@@H]14CCCCNC1=O.Cc1cc5n(C)n1.[C@H]35C.N34 | [C][C][C][=C][Branch][CH1][Branch][C][pop][N][CH1][C][C][C][C][N][C][=Branch][=O][pop][Ring1][#Branch][pop][N][Branch][C][pop][N][=Ring2][Ring1][Ring2] | 0.040796 | 0.786094 | 34.717993 | 0.842692 | 3.499366 | -0.964581 | 1.04782 | 250.346 | 2 | 0 | 0 | 0.003043 | 0.1 | 0.123967 | 0.125 | 0.241379 | 0.230453 | 0.180791 | 0.153115 | 0.110675 | 0 | 0.000002 | 0.082182 | 0.093786 | 0.004737 | 0.148735 | 0.113285 | 0.001191 | 0.01306 | 0 | 0.767892 | 0.36037 | -4.84499 |
CNC[C@H]1CCCN1C(=O)N[C@@H]1CCCN(c2ccnn2C)C1 | CNC[C@H]CCCN5C=O)N[C@@H]CCCNcccnn5C))))))C6 | [C][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][N] | [C@@H]17CCCN6C1.[C@H]18CCCN13.c16ccnn1C.C34=O.CN5.C58.N47 | [C][N][C][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][N][CH1][C][C][C][N][Branch][C][=C][C][=N][N][Branch][C][pop][Ring1][Branch][pop][C][Ring1][#C][pop][Ring1][Branch] | 0.004265 | 0.8467 | 53.411236 | 0.860486 | 3.444731 | -1.490189 | 0.7823 | 320.441 | 3 | 0 | 0 | 0.004202 | 0.062016 | 0.078014 | 0.126866 | 0.285714 | 0.19244 | 0.17737 | 0.104651 | 0.094008 | 0 | 0 | 0.154741 | 0.202725 | 0.003875 | 0.147619 | 0.288675 | 0.000036 | 0.00009 | 0 | 0.764908 | 0.355861 | -1.468318 |
C[C@H]1[C@@H](C(=O)O)CCN1C(=O)Nc1ccc(-n2cccn2)c(Cl)c1 | C[C@H][C@@H]C=O)O))CCN5C=O)Ncccc-ncccn5)))))cCl)c6 | [C][C@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N] | c15ccc7c(Cl)c1.C[C@H]1[C@@H]6CCN13.n17cccn1.C6(=O)O.C34=O.N45 | [C][CH1][CH1][Branch][C][=Branch][=O][pop][O][pop][C][C][N][Branch][C][=Branch][=O][pop][N][C][=C][C][=C][Branch][N][C][=C][C][=N][Ring1][Branch][pop][C][Branch][Cl][pop][=C][Ring1][#C][pop][Ring1][O] | 0.000916 | 0.768849 | 91.28429 | 0.892391 | 3.235512 | -1.834184 | 2.8526 | 348.79 | 3 | 0 | 0 | 0.000207 | 0.140496 | 0.116788 | 0.160305 | 0.363636 | 0.238596 | 0.176383 | 0.084559 | 0.115058 | 0 | 0.000055 | 0.39181 | 0.566846 | 0.068414 | 0.374828 | 0.413197 | 0.021122 | 0.250949 | 0 | 0.781289 | 0.380615 | 0.226086 |
C[C@H](C(=O)N(C)CC(C)(C)O)c1cc2ccccc2o1 | C[C@H]C=O)NC)CCC)C)O)))))cccccccc6o9 | [C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.C[C@@H]5C3=O.C4C(C)(C)O.N34C | [C][CH1][Branch][C][=Branch][=O][pop][N][Branch][C][pop][C][C][Branch][C][pop][Branch][C][pop][O][pop][C][=C][C][=C][C][=C][C][=C][Branch][O][Ring1][N][pop][Ring1][=Branch] | 0.002138 | 0.942325 | 89.628239 | 0.933126 | 3.101103 | -0.31058 | 2.7656 | 275.348 | 2 | 0 | 0.01 | 0.0001 | 0.126126 | 0.138211 | 0.188034 | 0.301449 | 0.358974 | 0.179156 | 0.070675 | 0.101768 | 0 | 0.000001 | 0.034789 | 0.058603 | 0.037049 | 0.294884 | 0.156156 | 0.001432 | 0.09726 | 0 | 0.76058 | 0.349321 | 0.326685 |
C[C@H]1CO[C@@H](c2cccc(Cl)c2)CN1Cc1ccc(O)nc1 | C[C@H]CO[C@@H]cccccCl)c6))))))CN6CccccO)nc6 | [C][C@H1][C][O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][Ring1][=N][C][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1] | C[C@H]1CO[C@@H]5CN13.c15cccc(Cl)c1.c14ccc(O)nc1.C34 | [C][CH1][C][O][CH1][Branch][C][=C][C][=C][C][Branch][Cl][pop][=C][Ring1][#Branch][pop][C][N][Branch][C][C][=C][C][=C][Branch][O][pop][N][=C][Ring1][#Branch][pop][Ring1][S] | 0.001914 | 0.885557 | 39.847551 | 0.941806 | 3.334254 | -1.141606 | 3.4026 | 318.804 | 3 | 0 | 0.01 | 0.029142 | 0.165217 | 0.173228 | 0.174603 | 0.405797 | 0.321839 | 0.254606 | 0.068796 | 0.117387 | 0 | 0.000004 | 0.00886 | 0.021958 | 0.056369 | 0.251976 | 0.359211 | 0.000004 | 0.298426 | 0 | 0.781015 | 0.3802 | 0.491079 |
Cc1ccc(NC[C@@H](C)CNC(=O)[C@@]23COC[C@@H]2C3)nn1 | CccccNC[C@@H]C)CNC=O)[C@@]COC[C@@H]5C6))))))))))))nn6 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][N][=N][Ring2][Ring1][Ring2] | Cc1ccc7nn1.[C@@]128COC[C@@H]1C2.C5[C@@H](C)C6.C48=O.N57.N46 | [C][C][=C][C][=C][Branch][N][C][CH1][Branch][C][pop][C][N][C][=Branch][=O][pop][C][C][O][C][CH1][Branch][C][Ring1][=Branch][pop][Ring1][Branch][pop][N][=N][Ring2][Ring1][#Branch] | 0.001949 | 0.63366 | 34.35049 | 0.816741 | 4.064711 | -0.501976 | 0.98572 | 290.367 | 3 | 0 | 0.04 | 0.000692 | 0.082645 | 0.131783 | 0.10687 | 0.273224 | 0.2397 | 0.18509 | 0.111812 | 0.084588 | 0 | 0 | 0.33799 | 0.360748 | 0.005718 | 0.127256 | 0.350643 | 0.004459 | 0.041368 | 0 | 0.775619 | 0.372046 | -2.070303 |
Cc1cc(CC(=O)N[C@H]2CN(C(=O)C(C)(F)F)C[C@@H]2C)n[nH]1 | CcccCC=O)N[C@H]CNC=O)CC)F)F)))C[C@@H]5C)))))))))n[nH]5 | [C][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][C][C@@H1][Ring1][O][C][=N][NH1][Ring2][Ring1][Branch1] | [C@H]15CN4C[C@@H]1C.Cc1cc6n[nH]1.C4(=O)C(C)(F)F.C6C3=O.N35 | [C][C][=C][C][Branch][C][C][=Branch][=O][pop][N][CH1][C][N][Branch][C][=Branch][=O][pop][C][Branch][C][pop][Branch][F][pop][F][pop][C][CH1][Branch][C][pop][Ring1][=C][pop][=N][N][Ring2][Ring1][O] | 0.001494 | 0.686634 | 46.064236 | 0.865798 | 3.718945 | -1.291933 | 0.87892 | 314.336 | 2 | 0 | 0.02 | 0.002896 | 0.130435 | 0.10687 | 0.099237 | 0.275482 | 0.190476 | 0.177134 | 0.1 | 0.08263 | 0 | 0.000008 | 0.354853 | 0.366432 | 0.004817 | 0.13782 | 0.134331 | 0.004845 | 0.056174 | 0 | 0.774317 | 0.370079 | -1.729937 |
Cc1cnc2c(c1)N(C(=O)c1ccnc(-c3ccccc3)n1)CC2 | Cccnccc6)NC=O)cccnc-cccccc6))))))n6)))))))CC5 | [C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][C][Ring2][Ring1][Ring2] | Cc1cnc2c(c1)N4CC2.c15ccnc6n1.c16ccccc1.C45=O | [C][C][=C][N][=C][C][=Branch][=C][Ring1][=Branch][pop][N][Branch][C][=Branch][=O][pop][C][=C][C][=N][C][Branch][C][=C][C][=C][C][=C][Ring1][=Branch][pop][=N][Ring1][#C][pop][C][C][Ring2][Ring1][#Branch] | 0.008039 | 0.951399 | 63.627511 | 0.728906 | 2.392309 | -1.559534 | 3.04992 | 316.364 | 4 | 0 | 0.03 | 0.000623 | 0.226087 | 0.138686 | 0.210938 | 0.302083 | 0.231293 | 0.130219 | 0.040771 | 0.130947 | 0 | 0.000007 | 0.056415 | 0.11821 | 0.058392 | 0.084082 | 0.150186 | 0.001947 | 0.454353 | 0 | 0.796767 | 0.404003 | 1.375273 |
CNS(=O)(=O)CC(=O)N(C)CCNC(=O)c1cscn1 | CNS=O)=O)CC=O)NC)CCNC=O)ccscn5 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1] | S6(=O)(=O)CC2=O.c17cscn1.N24C.C4C5.C37=O.CN6.N35 | [C][N][S][=Branch][=O][pop][=Branch][=O][pop][C][C][=Branch][=O][pop][N][Branch][C][pop][C][C][N][C][=Branch][=O][pop][C][=C][S][C][=N][Ring1][Branch] | 0.005136 | 0.975045 | 69.741805 | 0.661436 | 2.797857 | -2.376713 | -1.1195 | 320.396 | 1 | 0 | 0.01 | 0.00028 | 0.086957 | 0.076923 | 0.120968 | 0.246499 | 0.219608 | 0.111111 | 0.035358 | 0.056984 | 0 | 0.011642 | 0.687866 | 0.426059 | 0.000147 | 0.125334 | 0.006336 | 0 | 0.003162 | 0 | 0.767461 | 0.359719 | -2.018163 |
COc1ccc(N(c2ncc(N)cn2)C(C)C)c(OC)c1OC | COccccNcnccN)cn6))))))CC)C)))cOC))c6OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][N][C][=N][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c13ccc8c4c15.c17ncc(N)cn1.N678.C6(C)C.CO3.O4C.O5C | [C][O][C][=C][C][=C][Branch][N][Branch][C][=N][C][=C][Branch][N][pop][C][=N][Ring1][#Branch][pop][C][Branch][C][pop][C][pop][C][Branch][O][C][pop][=C][Branch][O][C][pop][Ring2][Ring1][=Branch] | 0.09468 | 0.925384 | 42.801913 | 0.876225 | 2.737577 | -0.3956 | 2.6311 | 318.377 | 2 | 0 | 0.02 | 0.004012 | 0.12605 | 0.128788 | 0.121212 | 0.27957 | 0.249084 | 0.125182 | 0.056314 | 0.095134 | 0 | 0 | 0.374766 | 0.408851 | 0.049458 | 0.216506 | 0.150186 | 0.035094 | 0.054746 | 0 | 0.802392 | 0.412503 | 0.669046 |
CC(C)c1ccccc1NC(=O)N[C@@H](CCN)C(F)F | CCC)cccccc6NC=O)N[C@@H]CCN)))CF)F | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][Branch1][C][F][F] | c16ccccc15.[C@H]4(CCN)C(F)F.CC6C.C23=O.N25.N34 | [C][C][Branch][C][pop][C][=C][C][=C][C][=C][Branch][N][C][=Branch][=O][pop][N][CH1][Branch][C][C][N][pop][C][Branch][F][pop][F][pop][Ring1][=Branch] | 0.008711 | 0.864726 | 56.747993 | 0.752002 | 2.897503 | -1.03638 | 2.914 | 285.338 | 1 | 0 | 0 | 0.004573 | 0.116071 | 0.102362 | 0.139344 | 0.36036 | 0.380952 | 0.175258 | 0.056971 | 0.079047 | 0 | 0.000004 | 0.115646 | 0.223626 | 0.059987 | 0.119883 | 0.008228 | 0.011898 | 0.046506 | 0 | 0.769364 | 0.362595 | 0.674413 |
CC1(C)CC(C(=O)N2C[C@@H](O)[C@H](NC(=O)c3ccc(O)nn3)C2)C1 | CCC)CCC=O)NC[C@@H]O)[C@H]NC=O)ccccO)nn6))))))))C5))))))C4 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][#Branch1] | N14C[C@@H]6[C@H](O)C1.c17ccc(O)nn1.CC1(C)CC8C1.C48=O.C57=O.N56 | [C][C][Branch][C][pop][C][C][Branch][C][=Branch][=O][pop][N][C][CH1][Branch][O][pop][CH1][Branch][N][C][=Branch][=O][pop][C][=C][C][=C][Branch][O][pop][N][=N][Ring1][#Branch][pop][C][Ring2][Ring1][Ring1][pop][C][Ring2][Ring1][=N] | 0.002276 | 0.468289 | 23.679 | 0.711965 | 3.592649 | -0.866281 | -0.0801 | 334.376 | 3 | 0 | 0.02 | 0.000846 | 0.088 | 0.126866 | 0.111111 | 0.25 | 0.278388 | 0.177177 | 0.13253 | 0.091251 | 0 | 0 | 0.657664 | 0.551785 | 0.001133 | 0.143681 | 0.343672 | 0 | 0.036161 | 0 | 0.771325 | 0.365557 | -2.247037 |
C#C[C@](C)(N)C(=O)NCCN1CCCS1(=O)=O | C#C[C@]C)N)C=O)NCCNCCCS5=O)=O | [C][#C][C@][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | C#C[C@](C)(N)C2=O.N14CCCS1(=O)=O.C3C4.N23 | [C][#C][C][Branch][C][pop][Branch][N][pop][C][=Branch][=O][pop][N][C][C][N][C][C][C][S][=Branch][=O][pop][=Branch][=O][pop][Ring1][Branch] | 0.003881 | 0.810086 | 43.624572 | 0.600271 | 3.896951 | -1.523512 | -1.5113 | 259.331 | 1 | 0 | 0 | 0.000416 | 0.054545 | 0.056452 | 0.092437 | 0.238095 | 0.166667 | 0.104575 | 0.064349 | 0.05625 | 0 | 0.012393 | 0.590418 | 0.424142 | 0.000061 | 0.006786 | 0.004852 | 0 | 0.002342 | 0 | 0.756027 | 0.342441 | -3.60994 |
C=C(C)CCC(=O)NCC[C@H](C)NC(=O)c1ccnnc1C | C=CC)CCC=O)NCC[C@H]C)NC=O)cccnnc6C | [C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C] | C=C(C)CCC2=O.c16ccnnc1C.C4C[C@@H]5C.C36=O.N24.N35 | [C][=C][Branch][C][pop][C][C][C][=Branch][=O][pop][N][C][C][CH1][Branch][C][pop][N][C][=Branch][=O][pop][C][=C][C][=N][N][=C][Branch][C][pop][Ring1][=Branch] | 0.002013 | 0.900926 | 69.793464 | 0.716872 | 3.049957 | -0.907949 | 1.76592 | 304.394 | 1 | 0 | 0 | 0.002464 | 0.082645 | 0.097744 | 0.090226 | 0.273224 | 0.222222 | 0.192405 | 0.059524 | 0.062779 | 0 | 0 | 0.458754 | 0.462457 | 0.019472 | 0.142062 | 0.00735 | 0.044927 | 0.01414 | 0 | 0.781388 | 0.380764 | -0.308923 |
CN(C)c1ccncc1C(=O)N1CC(N(C)C(=O)c2cnon2)C1 | CNC)cccncc6C=O)NCCNC)C=O)ccnon5)))))))C4 | [C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][S][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1][C][Ring1][=N] | c15ccncc18.N13CC6C1.c17cnon1.CN5C.C38=O.N46C.C47=O | [C][N][Branch][C][pop][C][=C][C][=N][C][=C][Branch][C][=Branch][=O][pop][N][C][C][Branch][N][Branch][C][pop][C][=Branch][=O][pop][C][C][=N][O][N][=Ring1][Branch][pop][C][Ring1][S][pop][Ring1][=Branch] | 0.006411 | 0.77182 | 42.327646 | 0.785803 | 3.0952 | -1.519618 | 0.1272 | 330.348 | 3 | 0 | 0.04 | 0.001124 | 0.104839 | 0.125926 | 0.143939 | 0.298667 | 0.224561 | 0.152381 | 0.078735 | 0.093445 | 0 | 0.000014 | 0.737026 | 0.508885 | 0.001665 | 0.323788 | 0.379473 | 0.000001 | 0.105449 | 0 | 0.776922 | 0.374015 | -1.505705 |
O=C(NC[C@H]1COCCN1C(=O)Cc1nc[nH]n1)c1cncnc1O | O=CNC[C@H]COCCN6C=O)Ccnc[nH]n5)))))))))))))))ccncnc6O | [O][=C][Branch2][Ring1][#Branch1][N][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][O] | [C@H]16COCCN13.c15cncnc1O.c17nc[nH]n1.C3(=O)C7.O=C25.N24.C46 | [O][=C][Branch][N][C][CH1][C][O][C][C][N][Branch][C][=Branch][=O][pop][C][C][N][=C][N][N][=Ring1][Branch][pop][Ring1][=Branch][pop][C][=C][N][=C][N][=C][Branch][O][pop][Ring1][=Branch] | 0.015566 | 0.718226 | 57.127006 | 0.59211 | 3.844785 | -1.615585 | -1.4998 | 347.335 | 3 | 0 | 0.09 | 0.003896 | 0.075188 | 0.120567 | 0.105634 | 0.248756 | 0.211221 | 0.155039 | 0.057354 | 0.088106 | 0 | 0.000033 | 0.689877 | 0.54217 | 0.000077 | 0.342327 | 0.346844 | 0 | 0.036498 | 0 | 0.782177 | 0.381957 | -3.539337 |
NC(=S)C1CCN(C(=O)[C@H](N)Cc2cnc[nH]2)CC1 | NC=S)CCCNC=O)[C@H]N)Cccnc[nH]5))))))))CC6 | [N][C][=Branch1][C][=S][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C][C][Ring1][S] | NC(=S)C1CCN3CC1.C3(=O)[C@H](N)C4.c14cnc[nH]1 | [N][C][=Branch][=S][pop][C][C][C][N][Branch][C][=Branch][=O][pop][CH1][Branch][N][pop][C][C][=C][N][=C][N][Ring1][Branch][pop][C][C][Ring2][Ring1][Ring1] | 0.263713 | 0.384067 | 47.013151 | 0.663772 | 2.989731 | -0.894804 | -0.1958 | 281.385 | 2 | 0 | 0.01 | 0.004688 | 0.059829 | 0.069231 | 0.095238 | 0.222222 | 0.168582 | 0.161725 | 0.093333 | 0.07259 | 0 | 0.0002 | 0.653589 | 0.511024 | 0.000901 | 0.13647 | 0.111848 | 0 | 0.014962 | 0 | 0.770749 | 0.364687 | -1.604364 |
CCc1cnc(CN2C[C@H]3C(NC(=O)c4conc4CC)[C@@H]3C2)o1 | CCccncCNC[C@H]CNC=O)cconc5CC)))))))))[C@@H]3C6)))))))o5 | [C][C][C][=C][N][=C][Branch2][Ring1][N][C][N][C][C@H1][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C@@H1][Ring1][=N][C][Ring1][S][O][Ring2][Ring1][=Branch1] | N16C[C@H]2C7[C@@H]2C1.c19cnc%10o1.c18conc1%11.C58=O.CC9.C6%10.N57.C%11C | [C][C][C][=C][N][=C][Branch][C][N][C][CH1][C][Branch][N][C][=Branch][=O][pop][C][=C][O][N][=C][Branch][C][C][pop][Ring1][Branch][pop][CH1][Branch][C][Ring2][Ring1][Ring1][pop][Ring1][S][pop][O][Ring2][Ring1][N] | 0.000902 | 0.855501 | 36.46269 | 0.866767 | 3.905123 | -0.986329 | 1.6476 | 330.388 | 4 | 0 | 0.01 | 0.052358 | 0.076923 | 0.107143 | 0.107914 | 0.31746 | 0.266667 | 0.19451 | 0.076923 | 0.096493 | 0 | 0 | 0.515756 | 0.488068 | 0.017139 | 0.371768 | 0.129061 | 0.058947 | 0.061169 | 0 | 0.778622 | 0.376585 | -1.417383 |
C[C@@H](CC(=O)N(C)[C@H]1CCCOC1)c1c[nH]c2ccccc12 | C[C@@H]CC=O)NC)[C@H]CCCOC6)))))))))cc[nH]cccccc96 | [C][C@@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15c[nH]c2ccccc12.C[C@H]5CC3=O.[C@H]14CCCOC1.N34C | [C][CH1][Branch][C][C][=Branch][=O][pop][N][Branch][C][pop][CH1][C][C][C][O][C][Ring1][=Branch][pop][C][=C][N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch] | 0.002598 | 0.755571 | 72.018903 | 0.941366 | 3.18283 | -0.617214 | 3.2989 | 300.402 | 3 | 0 | 0.02 | 0.011032 | 0.098361 | 0.137405 | 0.193548 | 0.390805 | 0.284644 | 0.261965 | 0.108434 | 0.128843 | 0 | 0 | 0.00891 | 0.022923 | 0.058512 | 0.355036 | 0.420084 | 0.000002 | 0.023109 | 0 | 0.765364 | 0.356551 | 0.600448 |
C[S@+]([O-])C1(CN[C@@H]2CCCC23CCCC3)CCC1 | C[S@+][O-])CCN[C@@H]CCCC5CCCC5)))))))))))CCC4 | [C][S@+1][Branch1][C][O-1][C][Branch1][S][C][N][C@@H1][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][#C] | [C@@H]15CCCC12CCCC2.C[S@+]([O-])C16CCC1.C46.N45 | [C][SH0+1][Branch][OH0-1][pop][C][Branch][C][N][CH1][C][C][C][C][Branch][C][C][C][C][Ring1][Branch][pop][Ring1][Branch][pop][C][C][C][Ring2][Ring1][C] | 0.024304 | 0.638039 | 3.158427 | 0.796343 | 5.069341 | 1.038545 | 2.9901 | 269.454 | 3 | 0 | 0.01 | 0.008188 | 0.008264 | 0.053846 | 0.046154 | 0.162602 | 0.172549 | 0.189394 | 0.10138 | 0.032701 | 0 | 0 | 0.00179 | 0.00319 | 0.02244 | 0.006049 | 0.154919 | 0 | 0.000256 | 0 | 0.752068 | 0.336459 | -1.878149 |
Cn1ccnc1[C@H]1N(C(=O)CC2=CCCCC2)CC1(C)C | Cnccnc5[C@H]NC=O)CC=CCCCC6))))))))CC4C)C | [C][N][C][=C][N][=C][Ring1][Branch1][C@H1][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N][Branch1][C][C][C] | C3(=O)CC1=CCCCC1.[C@H]14N3CC1(C)C.Cn1ccnc14 | [C][N][C][=C][N][=C][Branch][CH1][N][Branch][C][=Branch][=O][pop][C][C][=C][C][C][C][C][Ring1][=Branch][pop][C][C][Branch][C][pop][Branch][C][pop][Ring1][S][pop][Ring1][Branch] | 0.006377 | 0.435832 | 23.149011 | 0.800587 | 3.561259 | -0.317093 | 3.2201 | 287.407 | 3 | 0 | 0 | 0.004693 | 0.07438 | 0.124031 | 0.133858 | 0.199475 | 0.173913 | 0.231884 | 0.116813 | 0.095057 | 0 | 0 | 0.003037 | 0.00641 | 0.038695 | 0.13782 | 0.325102 | 0 | 0.008616 | 0 | 0.758515 | 0.3462 | 0.091496 |
CC(C)Oc1ccc(NC(=O)N2CCO[C@H](CN)C2)cc1 | CCC)OccccNC=O)NCCO[C@H]CN))C6))))))))cc6 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][Ring1][C][N][C][Ring1][Branch2][C][=C][Ring1][P] | c16ccc7cc1.N14CCO[C@H]8C1.CC5C.C34=O.O56.N37.C8N | [C][C][Branch][C][pop][O][C][=C][C][=C][Branch][N][C][=Branch][=O][pop][N][C][C][O][CH1][Branch][C][N][pop][C][Ring1][O][pop][C][=C][Ring2][Ring1][Ring2] | 0.001997 | 0.56746 | 100.37413 | 0.884963 | 2.55317 | -1.738686 | 1.6652 | 293.367 | 2 | 0 | 0 | 0.000502 | 0.12069 | 0.178862 | 0.152 | 0.452599 | 0.31746 | 0.2038 | 0.106735 | 0.105074 | 0 | 0 | 0.362793 | 0.418842 | 0.017138 | 0.132862 | 0.143681 | 0.055692 | 0.0243 | 0 | 0.768226 | 0.360875 | 0.216867 |
CC[C@H](OC)C(=O)NCCC1(CNCCc2cccs2)CC1 | CC[C@H]OC))C=O)NCCCCNCCccccs5)))))))))CC3 | [C][C][C@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N] | CC[C@H]4C3=O.c18cccs1.C19%10CC1.C5C9.C7C8.O4C.N35.C6%10.N67 | [C][C][CH1][Branch][O][C][pop][C][=Branch][=O][pop][N][C][C][C][Branch][C][N][C][C][C][=C][C][=C][S][Ring1][Branch][pop][C][C][Ring1][#C] | 0.001591 | 0.884437 | 66.553845 | 0.615243 | 3.142685 | -1.068932 | 2.5917 | 324.49 | 2 | 0 | 0 | 0.009558 | 0.055556 | 0.121212 | 0.105263 | 0.281843 | 0.251852 | 0.238596 | 0.074859 | 0.072697 | 0 | 0 | 0.023501 | 0.038711 | 0.030055 | 0.126182 | 0.141889 | 0.000079 | 0.000225 | 0 | 0.765103 | 0.356156 | 0.155556 |
Cc1cnc(C(=O)N2CC[C@@H](NC(=O)C3CC4(CC4)C3)[C@@H]2C)cc1C | CccncC=O)NCC[C@@H]NC=O)CCCCC3))C4))))))[C@@H]5C)))))))cc6C | [C][C][=C][N][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C@@H1][Ring1][=C][C][C][=C][Ring2][Ring1][#Branch1][C] | Cc1cnc8cc1C.N15CC[C@@H]7[C@@H]1C.C19CC2(CC2)C1.C58=O.C69=O.N67 | [C][C][=C][N][=C][Branch][C][=Branch][=O][pop][N][C][C][CH1][Branch][N][C][=Branch][=O][pop][C][C][C][Branch][C][C][Ring1][Ring1][pop][C][Ring1][=Branch][pop][CH1][Branch][C][pop][Ring1][P][pop][C][=C][Branch][C][pop][Ring2][Ring1][=N] | 0.001984 | 0.407745 | 21.274401 | 0.919115 | 4.065056 | -0.312191 | 2.60784 | 341.455 | 4 | 0 | 0.03 | 0.003341 | 0.094488 | 0.124088 | 0.125 | 0.268734 | 0.219931 | 0.223714 | 0.134378 | 0.091542 | 0 | 0 | 0.082187 | 0.159994 | 0.04242 | 0.150816 | 0.12956 | 0.000951 | 0.000504 | 0 | 0.766467 | 0.358216 | -0.939787 |
CCC(C)(C)NS(=O)(=O)c1ccc([C@H](C)NC(C)=O)s1 | CCCC)C)NS=O)=O)cccc[C@H]C)NCC)=O))))s5 | [C][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C@H1][Branch1][C][C][N][C][Branch1][C][C][=O][S][Ring1][O] | S5(=O)(=O)c1ccc6s1.CCC3(C)C.[C@@H]46C.C2(C)=O.N35.N24 | [C][C][C][Branch][C][pop][Branch][C][pop][N][S][=Branch][=O][pop][=Branch][=O][pop][C][=C][C][=C][Branch][CH1][Branch][C][pop][N][C][Branch][C][pop][=O][pop][S][Ring1][=C] | 0.013844 | 0.951973 | 77.484246 | 0.845535 | 3.038249 | -1.626481 | 2.4121 | 318.464 | 1 | 0 | 0 | 0.000604 | 0.118182 | 0.112903 | 0.132231 | 0.264368 | 0.263374 | 0.126984 | 0.065789 | 0.079311 | 0 | 0.000001 | 0.250544 | 0.286774 | 0.033722 | 0.126468 | 0.006644 | 0.059079 | 0.015602 | 0 | 0.764418 | 0.35512 | 0.155636 |
CC(C)[C@@H]1C[C@@H]1C(=O)NC[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CC1 | CCC)[C@@H]C[C@@H]3C=O)NC[C@H]C[C@H]CC[C@@H]C7)N5CCCC3 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C][C][Ring1][Ring1] | [C@H]18C[C@H]2CC[C@@H](C1)N25.[C@@H]17C[C@@H]16.CC7C.C36=O.C19CC1.N34.C48.C59 | [C][C][Branch][C][pop][CH1][C][CH1][Branch][C][=Branch][=O][pop][N][C][CH1][C][CH1][C][C][CH1][Branch][C][Ring1][#Branch][pop][N][Branch][C][C][C][C][Ring1][Ring1][pop][Ring1][=Branch][pop][Ring1][Ring1] | 0.007392 | 0.873954 | 9.742061 | 0.817801 | 4.609429 | 0.00865 | 3.0477 | 304.478 | 4 | 0 | 0 | 0.00724 | 0.023077 | 0.057143 | 0.072993 | 0.21875 | 0.122449 | 0.160643 | 0.148804 | 0.049969 | 0 | 0 | 0.001191 | 0.001925 | 0.02428 | 0.008154 | 0.090911 | 0 | 0 | 0 | 0.754266 | 0.339779 | -1.286221 |
CCO[C@H](CCNC(=O)N1CC[C@@H]([C@@H](C)N)C1)C1CCCC1 | CCO[C@H]CCNC=O)NCC[C@@H][C@@H]C)N))C5)))))))))CCCCC5 | [C][C][O][C@H1][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][N][C][Ring1][Branch2][C][C][C][C][C][Ring1][Branch1] | N13CC[C@@H]8C1.[C@H]57CC6.C17CCCC1.C23=O.[C@H]8(C)N.CC4.O45.N26 | [C][C][O][CH1][Branch][C][C][N][C][=Branch][=O][pop][N][C][C][CH1][Branch][CH1][Branch][C][pop][N][pop][C][Ring1][O][pop][C][C][C][C][C][Ring1][Branch] | 0.007471 | 0.792563 | 74.816309 | 0.75818 | 3.591722 | -0.567019 | 2.3505 | 311.47 | 2 | 0 | 0 | 0.002077 | 0.031008 | 0.064748 | 0.080882 | 0.206718 | 0.137457 | 0.20132 | 0.115122 | 0.062421 | 0 | 0 | 0.131613 | 0.202855 | 0.030265 | 0.009885 | 0.118166 | 0.000089 | 0 | 0 | 0.758636 | 0.346384 | -0.55133 |
NC(=O)CC(=O)N[C@]1(CO)CCCN(C(=O)[C@@H]2C[C@H]2C2CC2)C1 | NC=O)CC=O)N[C@]CO))CCCNC=O)[C@@H]C[C@H]3CCC3)))))))C6 | [N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@][Branch1][Ring1][C][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][S] | [C@@]157CCCN4C1.NC(=O)CC3=O.[C@@H]16C[C@H]1C1CC1.C46=O.N35.C7O | [N][C][=Branch][=O][pop][C][C][=Branch][=O][pop][N][C][Branch][C][O][pop][C][C][C][N][Branch][C][=Branch][=O][pop][CH1][C][CH1][Branch][C][C][C][Ring1][Ring1][pop][Ring1][Ring1][pop][C][Ring2][Ring1][Ring1] | 0.01269 | 0.368753 | 24.930668 | 0.565264 | 3.989693 | 0.180813 | -0.6224 | 323.393 | 3 | 0 | 0 | 0.001162 | 0.030769 | 0.071942 | 0.072464 | 0.205128 | 0.121212 | 0.20202 | 0.10777 | 0.052261 | 0 | 0 | 0.603272 | 0.561896 | 0.00042 | 0.009201 | 0.27735 | 0 | 0.002325 | 0 | 0.758037 | 0.345479 | -3.101471 |
COC(=O)Cc1cnc2[nH]ccc(-c3ccc(C4(C#N)CC4)cc3)c1-2 | COC=O)Cccnc[nH]ccc-ccccCC#N))CC3)))cc6))))))c9-6 | [C][O][C][=Branch1][C][=O][C][C][=C][N][=C][NH1][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring2][Ring1][P] | c16cnc2[nH]ccc8c1-2.c18ccc7cc1.C17(C#N)CC1.C5(=O)C6.CO5 | [C][O][C][=Branch][=O][pop][C][C][=C][N][=C][N][C][=C][C][Branch][C][=C][C][=C][Branch][C][Branch][C][#N][pop][C][C][Ring1][Branch][pop][C][=C][Ring1][=C][pop][=C][Ring2][Ring1][#Branch][Ring2][Ring1][Ring2] | 0.002661 | 0.08378 | 24.864295 | 0.742696 | 2.871326 | -0.177659 | 3.45218 | 331.375 | 4 | 0 | 0.04 | 0.003327 | 0.20339 | 0.171642 | 0.172932 | 0.352 | 0.261168 | 0.197425 | 0.048248 | 0.121106 | 0 | 0 | 0.19892 | 0.473572 | 0.11301 | 0.089887 | 0.149594 | 0.000364 | 0.467547 | 0 | 0.788646 | 0.391732 | 1.081034 |
Cc1nnc(-c2ccc(OCC(F)(F)F)cn2)o1 | Ccnnc-ccccOCCF)F)F))))cn6))))))o5 | [C][C][=N][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][N][O][Ring1][P] | c15ccc4cn1.Cc1nnc5o1.C3C(F)(F)F.O34 | [C][C][=N][N][=C][Branch][C][=C][C][=C][Branch][O][C][C][Branch][F][pop][Branch][F][pop][F][pop][C][=N][Ring1][#C][pop][O][Ring2][Ring1][Ring2] | 0.006321 | 0.96014 | 51.517803 | 0.846396 | 2.475394 | -2.051684 | 2.38112 | 259.187 | 2 | 0 | 0.06 | 0.000884 | 0.186275 | 0.142857 | 0.08871 | 0.255072 | 0.192771 | 0.124201 | 0.018248 | 0.081299 | 0.108067 | 0.560949 | 0.08189 | 0.097105 | 0.016762 | 0.159448 | 0.12423 | 0.00366 | 0.000007 | 0 | 0.78453 | 0.385513 | 0.809311 |
Cn1cnn(CC(=O)N2CCN3C(=O)OCC[C@H]3C2)c1=O | CncnnCC=O)NCCNC=O)OCC[C@H]6C%10))))))))))))c5=O | [C][N][C][=N][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O][C][C][C@H1][Ring1][#Branch1][C][Ring1][O][C][Ring2][Ring1][Ring1][=O] | N14CCN2C(=O)OCC[C@H]2C1.Cn1cnn5c1=O.C5C4=O | [C][N][C][=N][N][Branch][C][C][=Branch][=O][pop][N][C][C][N][C][=Branch][=O][pop][O][C][C][CH1][Branch][C][Ring1][=C][pop][Ring1][#Branch][pop][C][=Branch][=O][pop][Ring2][Ring1][=Branch] | 0.002156 | 0.843109 | 28.988024 | 0.67168 | 3.338117 | -1.76129 | -1.3651 | 295.299 | 3 | 0 | 0.02 | 0.000886 | 0.065574 | 0.098485 | 0.125 | 0.224 | 0.126316 | 0.174917 | 0.091301 | 0.110085 | 0 | 0.001227 | 0.581567 | 0.511064 | 0.000098 | 0.132862 | 0.281718 | 0 | 0.016127 | 0 | 0.769983 | 0.363529 | -2.83756 |
Cc1cc(NC[C@H]2CCCN2C(=O)C[C@H](C)CC(C)C)nc(CO)n1 | CcccNC[C@H]CCCN5C=O)C[C@H]C)CCC)C)))))))))))))ncCO))n6 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][C][O][=N][Ring2][Ring1][Branch2] | C3(=O)C[C@H](C)CC(C)C.Cc1cc5nc7n1.[C@H]16CCCN13.N45.C46.C7O | [C][C][=C][C][Branch][N][C][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][C][CH1][Branch][C][pop][C][C][Branch][C][pop][C][pop][Ring1][Branch][pop][=N][C][Branch][C][O][pop][=N][Ring2][Ring1][=C] | 0.001027 | 0.799129 | 79.986556 | 0.75514 | 3.441719 | -0.835679 | 2.75252 | 348.491 | 2 | 0 | 0.01 | 0.004502 | 0.076923 | 0.115108 | 0.115942 | 0.207407 | 0.283688 | 0.198078 | 0.125922 | 0.087471 | 0 | 0 | 0.247686 | 0.450066 | 0.062041 | 0.15454 | 0.129061 | 0.000044 | 0 | 0 | 0.776812 | 0.373849 | -0.091082 |
CC[C@@H]1C[C@H](C)CN1C(=O)C(=O)NC[C@@H](C)CN1CCOCC1 | CC[C@@H]C[C@H]C)CN5C=O)C=O)NC[C@@H]C)CNCCOCC6 | [C][C][C@@H1][C][C@H1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | [C@@H]16C[C@H](C)CN12.N15CCOCC1.C2(=O)C3=O.C4[C@@H](C)C5.CC6.N34 | [C][C][CH1][C][CH1][Branch][C][pop][C][N][Branch][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][CH1][Branch][C][pop][C][N][C][C][O][C][C][Ring1][=Branch][pop][Ring1][=Branch] | 0.001446 | 0.930583 | 67.132776 | 0.756727 | 3.577696 | -1.267995 | 0.7179 | 325.453 | 2 | 0 | 0.01 | 0.002198 | 0.030534 | 0.079137 | 0.120301 | 0.330579 | 0.13468 | 0.182821 | 0.123669 | 0.07726 | 0 | 0 | 0.105704 | 0.136595 | 0.003352 | 0.008732 | 0.122143 | 0.000001 | 0.000001 | 0 | 0.75629 | 0.342838 | -1.672739 |
Cc1nc(O)[nH]c1C(=O)NC[C@@H](C)N(C)C(=O)c1cnc(C)n1C | CcncO)[nH]c5C=O)NC[C@@H]C)NC)C=O)ccncC)n5C | [C][C][N][=C][Branch1][C][O][NH1][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C] | Cc1nc(O)[nH]c16.c17cnc(C)n1C.C4[C@H]5C.C26=O.N35C.C37=O.N24 | [C][C][N][=C][Branch][O][pop][N][C][Branch][C][=Branch][=O][pop][N][C][CH1][Branch][C][pop][N][Branch][C][pop][C][=Branch][=O][pop][C][=C][N][=C][Branch][C][pop][N][Branch][C][pop][Ring1][=Branch][pop][=Ring1][=Branch] | 0.021855 | 0.916916 | 56.028463 | 0.729723 | 3.707703 | -1.233816 | 0.35614 | 334.38 | 2 | 0 | 0.03 | 0.001745 | 0.097561 | 0.136364 | 0.120301 | 0.203562 | 0.246377 | 0.114695 | 0.062598 | 0.094024 | 0 | 0 | 0.707107 | 0.435257 | 0.002238 | 0.353553 | 0.140731 | 0 | 0.023004 | 0 | 0.792376 | 0.397367 | -2.080928 |
CCc1cnc(CC(=O)N2C[C@H](NC(=O)C(C)C)C[C@@H]2C)[nH]1 | CCccncCC=O)NC[C@H]NC=O)CC)C))))C[C@@H]5C))))))))[nH]5 | [C][C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C@@H1][Ring1][O][C][NH1][Ring2][Ring1][Ring2] | N13C[C@H]5C[C@@H]1C.c16cnc7[nH]1.C4(=O)C(C)C.C7C3=O.CC6.N45 | [C][C][C][=C][N][=C][Branch][C][C][=Branch][=O][pop][N][C][CH1][Branch][N][C][=Branch][=O][pop][C][Branch][C][pop][C][pop][C][CH1][Branch][C][pop][Ring1][=C][pop][N][Ring2][Ring1][#Branch] | 0.004003 | 0.725734 | 40.772863 | 0.859863 | 3.52427 | -0.919239 | 1.2762 | 306.41 | 2 | 0 | 0.06 | 0.006291 | 0.065041 | 0.114504 | 0.098485 | 0.234667 | 0.188406 | 0.177994 | 0.124065 | 0.090249 | 0 | 0 | 0.355799 | 0.394297 | 0.009244 | 0.160738 | 0.138465 | 0.004866 | 0.002034 | 0 | 0.767733 | 0.360129 | -1.2194 |
C[C@@]1(C(=O)N2CC[C@@H](NCC(N)=O)C2)CCNC1=O | C[C@@]C=O)NCC[C@@H]NCCN)=O))))C5))))))CCNC5=O | [C][C@@][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Branch2][N][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][C][C][N][C][Ring1][P][=O] | C[C@@]16CCNC1=O.N13CC[C@@H]5C1.C4C(N)=O.C36=O.N45 | [C][C][Branch][C][=Branch][=O][pop][N][C][C][CH1][Branch][N][C][C][Branch][N][pop][=O][pop][C][Ring1][=N][pop][C][C][N][C][=Branch][=O][pop][Ring2][Ring1][Ring2] | 0.060366 | 0.283687 | 0.882742 | 0.52254 | 3.770961 | -0.668686 | -1.8116 | 268.317 | 2 | 0 | 0 | 0.000686 | 0.051282 | 0.104 | 0.087302 | 0.22409 | 0.170543 | 0.163993 | 0.117954 | 0.076368 | 0 | 0.000058 | 0.625297 | 0.483801 | 0.000036 | 0.007583 | 0.117816 | 0 | 0.011947 | 0 | 0.757595 | 0.34481 | -3.668153 |
CN(C[C@@H]1CC1(C)C)[C@@H]1CCCN(CC(C)(C)C)C1=O | CNC[C@@H]CC3C)C)))))[C@@H]CCCNCCC)C)C)))C6=O | [C][N][Branch1][O][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=O] | [C@@H]13CCCN4C1=O.[C@@H]15CC1(C)C.C4C(C)(C)C.CN23.C25 | [C][N][Branch][C][CH1][C][C][Branch][C][pop][Branch][C][pop][Ring1][Ring1][pop][CH1][C][C][C][N][Branch][C][C][Branch][C][pop][Branch][C][pop][C][pop][C][=Branch][=O][pop][Ring1][=C] | 0.004462 | 0.610647 | 22.086232 | 0.790139 | 3.700688 | -0.168138 | 3.0014 | 280.456 | 2 | 0 | 0 | 0.002916 | 0.042373 | 0.112903 | 0.122951 | 0.211111 | 0.153257 | 0.179156 | 0.161615 | 0.079784 | 0 | 0 | 0.00025 | 0.000305 | 0.016048 | 0.006826 | 0.094593 | 0 | 0.000001 | 0 | 0.752304 | 0.336815 | -0.228256 |
CN(C(=O)[C@@H]1C[C@H]2CC[C@H]1C2)[C@H](C(=O)O)c1cccnc1 | CNC=O)[C@@H]C[C@H]CC[C@H]6C5))))))))[C@H]C=O)O))ccccnc6 | [C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | [C@@H]15C[C@H]2CC[C@H]1C2.c16cccnc1.[C@H]46C(=O)O.CN34.C35=O | [C][N][Branch][C][=Branch][=O][pop][CH1][C][CH1][C][C][CH1][Branch][C][Ring1][Branch][pop][Ring1][=Branch][pop][CH1][Branch][C][=Branch][=O][pop][O][pop][C][=C][C][=C][N][=C][Ring1][=Branch] | 0.003221 | 0.260278 | 38.334477 | 0.920759 | 4.261119 | -0.774867 | 2.1019 | 288.347 | 3 | 0 | 0.02 | 0.001738 | 0.083333 | 0.098485 | 0.125 | 0.302521 | 0.260536 | 0.204355 | 0.125656 | 0.083134 | 0 | 0.000003 | 0.202044 | 0.32342 | 0.026729 | 0.161474 | 0.352089 | 0.149941 | 0.13647 | 0 | 0.76295 | 0.352903 | -1.527747 |
CO[C@@H](CC(=O)NCc1ccccc1C)C(F)(F)F | CO[C@@H]CC=O)NCcccccc6C)))))))))))CF)F)F | [C][O][C@@H1][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | [C@H]3(CC2=O)C(F)(F)F.c15ccccc1C.CO3.N24.C45 | [C][O][CH1][Branch][C][C][=Branch][=O][pop][N][C][C][=C][C][=C][C][=C][Branch][C][pop][Ring1][=Branch][pop][C][Branch][F][pop][Branch][F][pop][F] | 0.000792 | 0.939193 | 84.362539 | 0.8966 | 2.721405 | -0.869006 | 2.57862 | 275.27 | 1 | 0 | 0 | 0.000445 | 0.173077 | 0.122951 | 0.142857 | 0.339394 | 0.329004 | 0.188406 | 0.045283 | 0.084592 | 0 | 0.011109 | 0.004419 | 0.005278 | 0.012292 | 0.109925 | 0.008344 | 0.000048 | 0.031634 | 0 | 0.762938 | 0.352884 | 0.651859 |
CC(C)CN1C(=O)C[C@H](Nc2ccc3c(c2)OCO3)C1=O | CCC)CNC=O)C[C@H]Ncccccc6)OCO5)))))))))C5=O | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][S][=O] | c14ccc2c(c1)OCO2.N16C(=O)C[C@H]5C1=O.CC(C)C6.N45 | [C][C][Branch][C][pop][C][N][C][=Branch][=O][pop][C][CH1][Branch][N][C][=C][C][=C][C][=Branch][=C][Ring1][=Branch][pop][O][C][O][Ring1][=Branch][pop][C][=Branch][=O][pop][Ring2][Ring1][Ring1] | 0.001003 | 0.207808 | 72.614261 | 0.853299 | 2.775055 | -0.799543 | 1.6107 | 290.319 | 3 | 0 | 0.01 | 0.000578 | 0.130435 | 0.169355 | 0.152 | 0.330484 | 0.298039 | 0.230241 | 0.106735 | 0.180683 | 0 | 0.000109 | 0.187398 | 0.227532 | 0.013652 | 0.117315 | 0.365148 | 0.080536 | 0.121874 | 0 | 0.776481 | 0.373349 | -0.087333 |
CC[C@@]1(C)CN(C(=O)C(=O)N[C@@H](C)CCN(C)C)CCO1 | CC[C@@]C)CNC=O)C=O)N[C@@H]C)CCNC)C))))))))CCO6 | [C][C][C@@][Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][Branch1][C][C][C][C][C][O][Ring2][Ring1][Ring1] | [C@]16(C)CN2CCO1.C2(=O)C3=O.[C@H]4(C)CC5.N5(C)C.CC6.N34 | [C][C][C][Branch][C][pop][C][N][Branch][C][=Branch][=O][pop][C][=Branch][=O][pop][N][CH1][Branch][C][pop][C][C][N][Branch][C][pop][C][pop][C][C][O][Ring2][Ring1][=Branch] | 0.013618 | 0.83534 | 31.639668 | 0.749777 | 3.567059 | -1.043659 | 0.4703 | 299.415 | 1 | 0 | 0.01 | 0.001683 | 0.03252 | 0.109375 | 0.119048 | 0.282486 | 0.14652 | 0.170426 | 0.110921 | 0.065014 | 0 | 0 | 0.110057 | 0.124629 | 0.002032 | 0.008152 | 0.006028 | 0.000001 | 0.000033 | 0 | 0.760779 | 0.349622 | -1.832602 |
C[C@H](CN(C)C(=O)Cc1ccn(C)n1)NCC(=O)NCC1CCC1 | C[C@H]CNC)C=O)CcccnC)n5)))))))))NCC=O)NCCCCC4 | [C][C@H1][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2] | c18ccn(C)n1.C[C@@H]4C5.C2(=O)C8.C6C3=O.C19CCC1.N25C.N46.N37.C79 | [C][CH1][Branch][C][N][Branch][C][pop][C][=Branch][=O][pop][C][C][C][=C][N][Branch][C][pop][N][=Ring1][=Branch][pop][N][C][C][=Branch][=O][pop][N][C][C][C][C][C][Ring1][Ring2] | 0.01141 | 0.739484 | 85.545477 | 0.680933 | 3.133493 | -1.772817 | 0.3154 | 335.452 | 2 | 0 | 0.01 | 0.001894 | 0.07874 | 0.101449 | 0.135338 | 0.248062 | 0.224561 | 0.179245 | 0.124122 | 0.089298 | 0 | 0 | 0.393259 | 0.401548 | 0.002177 | 0.165241 | 0.1396 | 0 | 0.000027 | 0 | 0.769747 | 0.363174 | -1.420434 |
CCNC(=O)CN1CCN(C(=O)[C@@H]2CCO[C@H]2CN)CC1 | CCNC=O)CNCCNC=O)[C@@H]CCO[C@H]5CN))))))))CC6 | [C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][N][C][C][Ring1][#C] | N16CCN4CC1.[C@@H]17CCO[C@H]18.C3(=O)C6.C47=O.CC5.N35.C8N | [C][C][N][C][=Branch][=O][pop][C][N][C][C][N][Branch][C][=Branch][=O][pop][CH1][C][C][O][CH1][Branch][C][N][pop][Ring1][Branch][pop][C][C][Ring2][Ring1][C] | 0.01951 | 0.924807 | 59.054472 | 0.653773 | 3.185917 | -1.274084 | -1.3695 | 298.387 | 2 | 0 | 0.01 | 0.002391 | 0.04 | 0.066176 | 0.142857 | 0.316384 | 0.141844 | 0.138272 | 0.08642 | 0.080441 | 0 | 0 | 0.546046 | 0.489013 | 0.000102 | 0.008039 | 0.124621 | 0 | 0.000704 | 0 | 0.758715 | 0.346502 | -2.658029 |
CO[C@H](C)C(=O)N1CC[C@@H](NC(=O)[C@H]2CCCCS2(=O)=O)C1 | CO[C@H]C)C=O)NCC[C@@H]NC=O)[C@H]CCCCS6=O)=O)))))))))C5 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][Ring1][S] | [C@H]17CCCCS1(=O)=O.N13CC[C@@H]6C1.[C@@H]5(C)C3=O.C47=O.CO5.N46 | [C][O][CH1][Branch][C][pop][C][=Branch][=O][pop][N][C][C][CH1][Branch][N][C][=Branch][=O][pop][CH1][C][C][C][C][S][=Branch][=O][pop][=Branch][=O][pop][Ring1][=Branch][pop][C][Ring2][Ring1][Ring1] | 0.000982 | 0.858812 | 44.848123 | 0.763273 | 3.833827 | -1.377062 | -0.2943 | 332.422 | 2 | 0 | 0.01 | 0.000468 | 0.031496 | 0.057971 | 0.074074 | 0.209974 | 0.109966 | 0.147105 | 0.118019 | 0.059216 | 0 | 0 | 0.577712 | 0.47622 | 0.00076 | 0.009332 | 0.108697 | 0 | 0.002463 | 0 | 0.509273 | 0.347345 | -2.685725 |
Oc1nccc2c1CCN([C@@H]1CCc3c(Cl)cccc3C1)C2 | Ocncccc6CCN[C@@H]CCccCl)cccc6C%10))))))))))C6 | [O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][C][C@@H1][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][Ring1][P] | Oc1nccc2c1CCN4C2.[C@@H]14CCc2c(Cl)cccc2C1 | [O][C][=N][C][=C][C][=C][Branch][C][C][N][Branch][CH1][C][C][C][=C][Branch][Cl][pop][C][=C][C][=C][Branch][C][Ring1][=C][pop][Ring1][#Branch][pop][C][Ring2][Ring1][Ring2][pop][Ring1][=Branch] | 0.009677 | 0.099976 | -13.913794 | 0.876613 | 3.243402 | -0.230626 | 3.3562 | 314.816 | 4 | 0 | 0.03 | 0.966369 | 0.134454 | 0.153846 | 0.164063 | 0.402299 | 0.318182 | 0.261307 | 0.074923 | 0.115975 | 0 | 0.000001 | 0.002283 | 0.005251 | 0.042034 | 0.267261 | 0.140731 | 0 | 0.301855 | 0 | 0.783963 | 0.384655 | 0.567727 |
C[C@H](N[C@@H](C)CNC(=O)CCc1ccn(C)n1)c1cnccn1 | C[C@H]N[C@@H]C)CNC=O)CCcccnC)n5))))))))))))ccnccn6 | [C][C@H1][Branch2][Ring1][Branch2][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] | c17ccn(C)n1.c16cnccn1.C2(=O)CC7.[C@H]4(C)C5.C[C@H]36.N34.N25 | [C][CH1][Branch][N][CH1][Branch][C][pop][C][N][C][=Branch][=O][pop][C][C][C][C][=C][N][Branch][C][pop][N][=Ring1][=Branch][pop][C][=C][N][=C][C][=N][Ring1][=Branch] | 0.051566 | 0.900215 | 94.930123 | 0.758743 | 3.41137 | -1.650953 | 0.9982 | 316.409 | 2 | 0 | 0.04 | 0.013401 | 0.105691 | 0.094203 | 0.119403 | 0.25 | 0.26087 | 0.197044 | 0.061891 | 0.085554 | 0 | 0 | 0.538483 | 0.465444 | 0.006358 | 0.352089 | 0.131093 | 0.002016 | 0.009074 | 0 | 0.785174 | 0.386484 | -1.277769 |
Cc1occc1C(=O)N(C)C1CN(C(=O)[C@H](C)[C@H]2CCCO2)C1 | Ccoccc5C=O)NC)CCNC=O)[C@H]C)[C@H]CCCO5)))))))C4 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=N] | Cc1occc16.C15CN4C1.C4(=O)[C@@H]7C.[C@H]17CCCO1.C36=O.N35C | [C][C][O][C][=C][C][Branch][C][=Branch][=O][pop][N][Branch][C][pop][C][C][N][Branch][C][=Branch][=O][pop][CH1][Branch][C][pop][CH1][C][C][C][O][Ring1][Branch][pop][C][Ring1][S][pop][=Ring1][Branch] | 0.000657 | 0.867736 | 58.384026 | 0.846713 | 3.511341 | -0.934177 | 1.68592 | 320.389 | 3 | 0 | 0 | 0.000603 | 0.080645 | 0.11194 | 0.129771 | 0.27957 | 0.215054 | 0.224359 | 0.128691 | 0.089818 | 0 | 0 | 0.115164 | 0.165083 | 0.013657 | 0.163045 | 0.359211 | 0.012547 | 0.011284 | 0 | 0.76582 | 0.357239 | -0.918234 |
CCC(CC)CN(CC)C(=O)N[C@H]1CCCc2c[nH]nc21 | CCCCC))CNCC))C=O)N[C@H]CCCcc[nH]nc59 | [C][C][C][Branch1][Ring1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][=Branch2] | N4[C@H]1CCCc2c[nH]nc21.CCC(C5)CC.N356.C34=O.C6C | [C][C][C][Branch][C][C][pop][C][N][Branch][C][C][pop][C][=Branch][=O][pop][N][CH1][C][C][C][C][=C][N][N][=C][Ring1][N][Ring1][Branch] | 0.001802 | 0.785674 | 56.298285 | 0.84514 | 3.60042 | -1.178121 | 3.2548 | 292.427 | 2 | 0 | 0.02 | 0.013114 | 0.048387 | 0.10687 | 0.099237 | 0.262295 | 0.207407 | 0.208228 | 0.120854 | 0.076029 | 0 | 0 | 0.049756 | 0.125214 | 0.076045 | 0.152202 | 0.134331 | 0.000023 | 0.000209 | 0 | 0.763355 | 0.353514 | 0.068706 |
CC(C)c1cc(C(=O)Nc2n[nH]c3c(Cl)cccc23)n(C)n1 | CCC)cccC=O)Ncn[nH]ccCl)cccc96)))))))))))nC)n5 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | c15n[nH]c2c(Cl)cccc12.c17cc6n(C)n1.CC7C.C46=O.N45 | [C][C][Branch][C][pop][C][C][=C][Branch][C][=Branch][=O][pop][N][C][=N][N][C][=C][Branch][Cl][pop][C][=C][C][=C][Ring1][=N][Ring1][#Branch][pop][N][Branch][C][pop][N][=Ring2][Ring1][=Branch] | 0.001548 | 0.931143 | 109.426758 | 0.777686 | 2.628817 | -1.777622 | 3.3255 | 317.78 | 3 | 0 | 0.03 | 0.001326 | 0.157895 | 0.130769 | 0.15873 | 0.311111 | 0.237037 | 0.086503 | 0.06482 | 0.132396 | 0 | 0.000657 | 0.175445 | 0.327312 | 0.090682 | 0.105324 | 0.458831 | 0.001495 | 0.136808 | 0 | 0.802683 | 0.412943 | 1.283659 |
Cc1cnc([C@H](C)N(C)[C@H]2CCCCN(C)C2=O)cn1 | Cccnc[C@H]C)NC)[C@H]CCCCNC)C7=O))))))))))cn6 | [C][C][=C][N][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][Branch1][C][C][C@H1][C][C][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O][C][=N][Ring2][Ring1][Ring1] | [C@H]14CCCCN(C)C1=O.Cc1cnc5cn1.[C@@H]35C.N34C | [C][C][=C][N][=C][Branch][CH1][Branch][C][pop][N][Branch][C][pop][CH1][C][C][C][C][N][Branch][C][pop][C][=Branch][=O][pop][Ring1][O][pop][C][=N][Ring2][Ring1][=Branch] | 0.437956 | 0.812351 | 24.581109 | 0.844282 | 3.558614 | -0.829218 | 1.78872 | 276.384 | 2 | 0 | 0.02 | 0.009109 | 0.086207 | 0.119048 | 0.147541 | 0.244444 | 0.199234 | 0.227556 | 0.142698 | 0.110423 | 0 | 0 | 0.025964 | 0.033165 | 0.010975 | 0.140304 | 0.11092 | 0.001275 | 0.011394 | 0 | 0.763326 | 0.35347 | -4.399522 |
CC(=O)N1CC[C@H](N2CCN(C(=O)CCNS(C)(=O)=O)CC2)C1 | CC=O)NCC[C@H]NCCNC=O)CCNSC)=O)=O))))))CC6))))))C5 | [C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#C][C][Ring2][Ring1][Ring2] | N17CCN4CC1.N13CC[C@H]7C1.C4(=O)CC5.S6(C)(=O)=O.CC3=O.N56 | [C][C][=Branch][=O][pop][N][C][C][CH1][Branch][N][C][C][N][Branch][C][=Branch][=O][pop][C][C][N][S][Branch][C][pop][=Branch][=O][pop][=O][pop][C][C][Ring2][Ring1][C][pop][C][Ring2][Ring1][#Branch] | 0.001196 | 0.811159 | 88.367849 | 0.667609 | 2.755726 | -1.80414 | -1.3093 | 346.453 | 2 | 0 | 0 | 0.001967 | 0.055118 | 0.064286 | 0.147287 | 0.253968 | 0.121212 | 0.144314 | 0.088561 | 0.07995 | 0 | 0 | 0.550538 | 0.479911 | 0.000109 | 0.007672 | 0.107425 | 0 | 0.000451 | 0 | 0.760654 | 0.349433 | -2.099945 |
C[C@@H](OC(=O)c1ccc(N(C)C)cc1)C(=O)NC(N)=O | C[C@@H]OC=O)ccccNC)C))cc6))))))))C=O)NCN)=O | [C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] | c17ccc6cc1.C[C@@H]5C3=O.C27=O.N6(C)C.C4(N)=O.O25.N34 | [C][CH1][Branch][O][C][=Branch][=O][pop][C][=C][C][=C][Branch][N][Branch][C][pop][C][pop][C][=C][Ring1][N][pop][C][=Branch][=O][pop][N][C][Branch][N][pop][=O] | 0.027997 | 0.94557 | 97.62962 | 0.781036 | 2.36199 | -1.260229 | 0.4928 | 279.296 | 1 | 0 | 0 | 0.00015 | 0.127273 | 0.130081 | 0.15 | 0.348348 | 0.320675 | 0.125212 | 0.064935 | 0.084058 | 0 | 0.001813 | 0.71381 | 0.484088 | 0.002934 | 0.141597 | 0.00781 | 0.000007 | 0.043885 | 0 | 0.765135 | 0.356205 | -0.371157 |
CCC(CC)CC(=O)NC[C@H](O)CNC(=O)c1cnn(C)c1N | CCCCC))CC=O)NC[C@H]O)CNC=O)ccnnC)c5N | [C][C][C][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N] | CCC(CC)CC2=O.c16cnn(C)c1N.C4[C@H](O)C5.C36=O.N24.N35 | [C][C][C][Branch][C][C][pop][C][C][=Branch][=O][pop][N][C][CH1][Branch][O][pop][C][N][C][=Branch][=O][pop][C][C][=N][N][Branch][C][pop][C][Branch][N][pop][=Ring1][=Branch] | 0.010458 | 0.821245 | 68.451741 | 0.510284 | 3.097102 | -0.917023 | 0.0355 | 325.413 | 1 | 0 | 0.01 | 0.007175 | 0.072581 | 0.080292 | 0.088889 | 0.243386 | 0.234432 | 0.14534 | 0.05814 | 0.067223 | 0 | 0 | 0.669615 | 0.486967 | 0.001428 | 0.150186 | 0.007064 | 0 | 0.000302 | 0 | 0.783989 | 0.384695 | -1.571919 |
CS(=O)(=O)CC(=O)O[C@H]1CCCN(c2ccnc(N)n2)C1 | CS=O)=O)CC=O)O[C@H]CCCNcccncN)n6))))))C6 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C@H1][C][C][C][N][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][Ring1][=N] | CS(=O)(=O)CC3=O.[C@H]14CCCN5C1.c15ccnc(N)n1.O34 | [C][S][=Branch][=O][pop][=Branch][=O][pop][C][C][=Branch][=O][pop][O][CH1][C][C][C][N][Branch][C][=C][C][=N][C][Branch][N][pop][=N][Ring1][#Branch][pop][C][Ring1][S] | 0.00374 | 0.322091 | 69.226866 | 0.74742 | 3.140924 | -1.075732 | -0.3846 | 314.367 | 2 | 0 | 0.03 | 0.001068 | 0.121739 | 0.099237 | 0.144 | 0.277778 | 0.209738 | 0.176667 | 0.086609 | 0.104183 | 0 | 0.000459 | 0.722544 | 0.484632 | 0.000638 | 0.138429 | 0.125134 | 0 | 0.023515 | 0 | 0.527346 | 0.374656 | -1.917384 |
COc1cccc(CC(=O)NC[C@H](OC)C(C)(C)C)c1 | COcccccCC=O)NC[C@H]OC))CC)C)C)))))))c6 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | c14cccc6c1.C5[C@H]3C(C)(C)C.C6C2=O.CO4.N25.O3C | [C][O][C][=C][C][=C][C][Branch][C][C][=Branch][=O][pop][N][C][CH1][Branch][O][C][pop][C][Branch][C][pop][Branch][C][pop][C][pop][=C][Ring2][Ring1][Branch] | 0.001295 | 0.918787 | 122.128169 | 0.869644 | 2.631975 | -0.442851 | 2.415 | 279.38 | 1 | 0 | 0.02 | 0.00053 | 0.106195 | 0.147541 | 0.130081 | 0.423676 | 0.358974 | 0.230009 | 0.056971 | 0.085009 | 0 | 0 | 0.018787 | 0.023835 | 0.020917 | 0.114275 | 0.007775 | 0.000263 | 0.006766 | 0 | 0.763465 | 0.35368 | 0.645077 |
Cc1nc(CN(C)[C@H]2CCCN(C(=O)[C@@H]3CC34CCC4)C2)oc1C | CcncCNC)[C@H]CCCNC=O)[C@@H]CC3CCC4)))))))C6))))))))oc5C | [C][C][N][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][C][Ring1][=C][O][C][=Ring2][Ring1][=Branch1][C] | Cc1nc9oc1C.[C@H]17CCCN5C1.[C@@H]18CC12CCC2.N67C.C58=O.C69 | [C][C][N][=C][Branch][C][N][Branch][C][pop][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][CH1][C][C][Branch][C][C][C][Ring1][Ring2][pop][Ring1][Ring1][pop][C][Ring1][P][pop][O][C][Branch][C][pop][=Ring2][Ring1][N] | 0.001024 | 0.269398 | 64.091548 | 0.851084 | 3.983972 | -1.095459 | 2.90444 | 331.46 | 4 | 0 | 0 | 0.008122 | 0.061538 | 0.116788 | 0.117647 | 0.246154 | 0.175084 | 0.20653 | 0.121566 | 0.07741 | 0 | 0 | 0.017361 | 0.036808 | 0.041458 | 0.142479 | 0.11092 | 0.000006 | 0.000039 | 0 | 0.766907 | 0.358881 | -0.63572 |
O=C(O)c1nccnc1NC[C@@H]1CCCNC1=O | O=CO)cnccnc6NC[C@@H]CCCNC6=O | [O][=C][Branch1][C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C@@H1][C][C][C][N][C][Ring1][=Branch1][=O] | c14nccnc13.[C@@H]15CCCNC1=O.O=C4O.N23.C25 | [O][=C][Branch][O][pop][C][=N][C][=C][N][=C][Branch][N][C][CH1][C][C][C][N][C][=Branch][=O][pop][Ring1][=Branch][pop][Ring1][=Branch] | 0.007138 | 0.441881 | 4.475899 | 0.700422 | 3.141237 | -0.213909 | 0.1129 | 250.258 | 2 | 0 | 0.05 | 0.001879 | 0.070175 | 0.122951 | 0.088 | 0.187328 | 0.190476 | 0.143251 | 0.094916 | 0.086201 | 0.000049 | 0.097478 | 0.674327 | 0.51534 | 0.001586 | 0.132452 | 0.118322 | 0 | 0.003035 | 0 | 0.771244 | 0.365436 | -1.570907 |
CC#CCNC[C@@H]1CN(C(=O)c2c(F)cc(C)cc2F)C[C@H]1C | CC#CCNC[C@@H]CNC=O)ccF)ccC)cc6F))))))))C[C@H]5C | [C][C][#C][C][N][C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][F][C][C@H1][Ring1][S][C] | c16c(F)cc(C)cc1F.[C@@H]17CN3C[C@H]1C.CC#CC4.C36=O.N45.C57 | [C][C][#C][C][N][C][CH1][C][N][Branch][C][=Branch][=O][pop][C][=C][Branch][F][pop][C][=C][Branch][C][pop][C][=C][Branch][F][pop][Ring1][O][pop][C][CH1][Branch][C][pop][Ring2][Ring1][Ring1] | 0.000876 | 0.909602 | 29.394452 | 0.683074 | 3.629716 | -0.612231 | 2.59422 | 320.383 | 2 | 0 | 0 | 0.021569 | 0.116667 | 0.120301 | 0.121212 | 0.333333 | 0.341085 | 0.243902 | 0.095238 | 0.085525 | 0 | 0 | 0.001551 | 0.002052 | 0.016207 | 0.125655 | 0.132146 | 0.000002 | 0.073559 | 0 | 0.76802 | 0.360564 | -0.426993 |
COc1c(C(=O)N[C@@H]2CCC[C@@H](C(=O)NC(C)C)C2)cnn1C | COccC=O)N[C@@H]CCC[C@@H]C=O)NCC)C))))C6))))))))cnn5C | [C][O][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][N][C][=N][N][Ring2][Ring1][Ring2][C] | c15c9cnn1C.[C@@H]17CCC[C@@H]8C1.C39=O.C48=O.C6(C)C.CO5.N37.N46 | [C][O][C][=C][Branch][C][=Branch][=O][pop][N][CH1][C][C][C][CH1][Branch][C][=Branch][=O][pop][N][C][Branch][C][pop][C][pop][C][Ring1][#C][pop][C][=N][N][Branch][C][pop][Ring2][Ring1][#Branch] | 0.011603 | 0.620458 | 79.682146 | 0.853991 | 3.183837 | -1.40255 | 1.2419 | 322.409 | 2 | 0 | 0 | 0.003628 | 0.063492 | 0.095588 | 0.104478 | 0.266667 | 0.182456 | 0.21485 | 0.147948 | 0.087663 | 0 | 0 | 0.518031 | 0.475143 | 0.009763 | 0.171836 | 0.127437 | 0.002778 | 0.001453 | 0 | 0.77281 | 0.367802 | -0.834885 |
COc1nscc1CN1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1cocc1C)C2 | COcnscc5CN[C@@H]CC[C@H]5[C@@H]NC=O)ccocc5C))))))))C6 | [C][O][C][=N][S][C][=C][Ring1][Branch1][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][O][C][=C][Ring1][Branch1][C][C][Ring1][#C] | N15[C@@H]2CC[C@H]1[C@@H]6C2.c14nscc18.c17cocc1C.C37=O.CO4.C58.N36 | [C][O][C][=N][S][C][=C][Branch][C][N][CH1][C][C][CH1][Branch][CH1][Branch][N][C][=Branch][=O][pop][C][=C][O][C][=C][Branch][C][pop][Ring1][Branch][pop][C][Ring2][Ring1][C][pop][Ring1][Branch][pop][Ring1][Branch] | 0.000844 | 0.79323 | 2.152369 | 0.900351 | 5.047606 | -0.560071 | 2.58842 | 347.44 | 4 | 0 | 0.03 | 0.082021 | 0.09375 | 0.131387 | 0.115942 | 0.31746 | 0.217687 | 0.236559 | 0.113074 | 0.090372 | 0 | 0 | 0.146047 | 0.228188 | 0.04548 | 0.396264 | 0.133547 | 0.034446 | 0.101719 | 0 | 0.775041 | 0.371174 | -2.132122 |
COc1ccc(O[C@@H]2CCCN(C(=O)CCS(C)(=O)=O)C2)nc1 | COccccO[C@@H]CCCNC=O)CCSC)=O)=O)))))C6)))))))nc6 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=C][N][=C][Ring2][Ring1][Branch1] | C3(=O)CCS(C)(=O)=O.c16ccc4nc1.[C@@H]15CCCN3C1.CO6.O45 | [C][O][C][=C][C][=C][Branch][O][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][C][C][S][Branch][C][pop][=Branch][=O][pop][=O][pop][C][Ring1][P][pop][N][=C][Ring2][Ring1][O] | 0.00065 | 0.797793 | 93.187521 | 0.76325 | 2.849786 | -1.478916 | 0.8947 | 342.417 | 2 | 0 | 0.02 | 0.000229 | 0.125 | 0.145038 | 0.173228 | 0.303523 | 0.212766 | 0.282828 | 0.093386 | 0.113929 | 0 | 0 | 0.549568 | 0.552241 | 0.006158 | 0.144294 | 0.145179 | 0.00102 | 0.024906 | 0 | 0.517776 | 0.360195 | -0.676179 |
Cc1ccccc1NC(=O)CCN(C)CC[C@H]1CCCO1 | Ccccccc6NC=O)CCNC)CC[C@H]CCCO5 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][C@H1][C][C][C][O][Ring1][Branch1] | Cc1ccccc15.C2(=O)CC3.[C@H]16CCCO1.N34C.C4C6.N25 | [C][C][=C][C][=C][C][=C][Branch][N][C][=Branch][=O][pop][C][C][N][Branch][C][pop][C][C][CH1][C][C][C][O][Ring1][Branch][pop][Ring1][=Branch] | 0.002453 | 0.760621 | 102.524504 | 0.839333 | 2.486871 | -1.52322 | 2.82452 | 290.407 | 2 | 0 | 0 | 0.017291 | 0.091667 | 0.140625 | 0.178862 | 0.569579 | 0.275862 | 0.249322 | 0.097998 | 0.102887 | 0 | 0 | 0.007055 | 0.012573 | 0.033293 | 0.132289 | 0.165241 | 0.000006 | 0.003315 | 0 | 0.766004 | 0.357517 | 1.104677 |
Cc1nc(C(=O)NCCN[C@@H](C)C(N)=O)c(C)o1 | CcncC=O)NCCN[C@@H]C)CN)=O))))))))cC)o5 | [C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][=C][Branch1][C][C][O][Ring1][P] | Cc1nc6c(C)o1.[C@H]5(C)C(N)=O.C26=O.C3C4.N23.N45 | [C][C][=N][C][Branch][C][=Branch][=O][pop][N][C][C][N][CH1][Branch][C][pop][C][Branch][N][pop][=O][pop][=C][Branch][C][pop][O][Ring2][Ring1][Ring2] | 0.011977 | 0.596946 | 49.836178 | 0.591817 | 2.954381 | -1.138995 | -0.51536 | 254.29 | 1 | 0 | 0 | 0.001168 | 0.081818 | 0.107438 | 0.081301 | 0.218391 | 0.298246 | 0.108108 | 0.069444 | 0.057462 | 0 | 0.002023 | 0.669059 | 0.372163 | 0.000454 | 0.139712 | 0.007017 | 0 | 0.007998 | 0 | 0.773211 | 0.368407 | -1.784748 |
Cc1c(C(=O)N2CC[C@H](NC(=O)C(N)=O)[C@@H]2C)cnn1C | CccC=O)NCC[C@H]NC=O)CN)=O))))[C@@H]5C)))))))cnn5C | [C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C@@H1][Ring1][O][C][C][=N][N][Ring2][Ring1][Ring1][C] | Cc1c6cnn1C.N13CC[C@H]5[C@@H]1C.C4(=O)C(N)=O.C36=O.N45 | [C][C][=C][Branch][C][=Branch][=O][pop][N][C][C][CH1][Branch][N][C][=Branch][=O][pop][C][Branch][N][pop][=O][pop][CH1][Branch][C][pop][Ring1][=C][pop][C][=N][N][Branch][C][pop][Ring2][Ring1][=Branch] | 0.020226 | 0.816178 | 26.847794 | 0.676549 | 3.486153 | -1.336521 | -1.06698 | 293.327 | 2 | 0 | 0.01 | 0.000651 | 0.08547 | 0.092308 | 0.110236 | 0.255556 | 0.179775 | 0.14923 | 0.118421 | 0.090647 | 0 | 0.000061 | 0.67683 | 0.435145 | 0.000167 | 0.154302 | 0.131163 | 0 | 0.034537 | 0 | 0.770366 | 0.364109 | -2.807316 |
Cc1nc2ccc(S(=O)(=O)N(C)C[C@@H](C)O)cc2o1 | CcnccccS=O)=O)NC)C[C@@H]C)O)))))cc6o9 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][=C][Ring1][#C][O][Ring2][Ring1][C] | Cc1nc2ccc(S4(=O)=O)cc2o1.C3[C@@H](C)O.N34C | [C][C][=N][C][=C][C][=C][Branch][S][=Branch][=O][pop][=Branch][=O][pop][N][Branch][C][pop][C][CH1][Branch][C][pop][O][pop][C][=C][Branch][O][Ring2][Ring1][Branch][pop][Ring2][Ring1][C] | 0.005345 | 0.854839 | 79.389073 | 0.909784 | 2.859555 | -1.732436 | 1.13752 | 284.337 | 2 | 0 | 0 | 0.000051 | 0.196078 | 0.151261 | 0.225225 | 0.294985 | 0.396396 | 0.148148 | 0.073521 | 0.114675 | 0 | 0.011825 | 0.511612 | 0.442621 | 0.007647 | 0.282216 | 0.139045 | 0.010492 | 0.016305 | 0 | 0.771998 | 0.366574 | -0.518607 |
CCOc1ccc(-c2noc(CNS(C)(=O)=O)n2)cn1 | CCOcccc-cnocCNSC)=O)=O))))n5)))))cn6 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring1][O][C][=N][Ring1][P] | c14ccc8cn1.c18noc7n1.S6(C)(=O)=O.CC3.O34.C57.N56 | [C][C][O][C][=C][C][=C][Branch][C][=N][O][C][Branch][C][N][S][Branch][C][pop][=Branch][=O][pop][=O][pop][=N][Ring1][=C][pop][C][=N][Ring2][Ring1][Ring2] | 0.003164 | 0.946219 | 88.565058 | 0.830653 | 2.385306 | -2.75094 | 0.5795 | 298.324 | 2 | 0 | 0.01 | 0.000606 | 0.165138 | 0.145161 | 0.146341 | 0.242424 | 0.232558 | 0.130249 | 0.034496 | 0.114592 | 0.000009 | 0.055541 | 0.732862 | 0.405255 | 0.003149 | 0.292353 | 0.145544 | 0.000002 | 0.004735 | 0 | 0.797734 | 0.405465 | -0.338683 |
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