SMILES stringlengths 20 91 | Deep SMILES stringlengths 18 95 | SELFIES stringlengths 75 292 | SAFE stringlengths 25 109 | Albuterol_Similarity float64 0.08 0.64 | Amlodipine_MPO float64 0 0.57 | Celecoxib_Rediscovery float64 0 0.38 | Deco Hop float64 0.25 0.61 | DRD2 float64 0 1 | Fexofenadine_MPO float64 0 0.7 | GSK3B float64 0 0.84 | Isomers_C7H8N2O2 float64 0 0.67 | Isomers_C9H10N2O2PF2Cl float64 0 0.87 | JNK3 float64 0 0.43 | Median 1 float64 0 0.23 | Median 2 float64 0.02 0.21 | Mestranol_Similarity float64 0.03 0.51 | Osimertinib_MPO float64 0 0.8 | Perindopril_MPO float64 0 0.48 | Ranolazine_MPO float64 0 0.15 | Scaffold Hop float64 0.33 0.51 | Sitagliptin_MPO float64 0 0.44 | Thiothixene_Rediscovery float64 0.02 0.4 | Troglitazone_Rediscovery float64 0.03 0.28 | Valsartan_SMARTS float64 0 0 | Zaleplon_MPO float64 0 0.54 | docking_parp1 float64 -11.6 10k | docking_fa7 float64 -9.7 10k | docking_5ht1b float64 -11.4 10k | docking_jak2 float64 -11 10k | docking_braf float64 -11.2 10k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=C(Nc1ccc2c(n1)CCC2)N1CCO[C@@]2(CCOC2)C1 | O=CNcccccn6)CCC5)))))))))NCCO[C@@]CCOC5))))C6 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][O][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2] | N14CCO[C@@]2(CCOC2)C1.c15ccc2c(n1)CCC2.O=C34.N35 | 0.22695 | 0.101255 | 0.079365 | 0.531058 | 0.003345 | 0.17745 | 0.04 | 0 | 0 | 0 | 0.051503 | 0.08269 | 0.20712 | 0.128573 | 0.109131 | 0.01264 | 0.380266 | 0.037102 | 0.102941 | 0.10219 | 0 | 0.082671 | -9.8 | -7.2 | -9.2 | -9.2 | -8.5 |
CC[C@@H]1CCCC[C@@H]1CNC(=O)c1ncccc1F | CC[C@@H]CCCC[C@@H]6CNC=O)cncccc6F | [C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][F] | [C@@H]15CCCC[C@@H]16.c14ncccc1F.C24=O.CC5.C36.N23 | 0.238095 | 0.132289 | 0.086957 | 0.510482 | 0.006389 | 0.011891 | 0.04 | 0 | 0.000003 | 0.02 | 0.106667 | 0.090709 | 0.213628 | 0.005699 | 0.160556 | 0.048132 | 0.349173 | 0.000006 | 0.120968 | 0.102362 | 0 | 0.071107 | -7.7 | -7.1 | -7.8 | -7.1 | -7.9 |
C[C@H](C#N)N(C(=O)[C@H](C)N1CCSCC1)C1CC1 | C[C@H]C#N))NC=O)[C@H]C)NCCSCC6))))))))CCC3 | [C][C@H1][Branch1][Ring1][C][#N][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][S][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N14CCSCC1.C2(=O)[C@@H]4C.C[C@@H]3C#N.N235.C15CC1 | 0.141176 | 0.08226 | 0.025641 | 0.502933 | 0.001755 | 0.021233 | 0.06 | 0 | 0.000012 | 0 | 0.136979 | 0.051806 | 0.139194 | 0.019995 | 0.007441 | 0.004713 | 0.337765 | 0.000391 | 0.098361 | 0.054688 | 0 | 0.02084 | -5.6 | -4.7 | -6.3 | -5.7 | -5.8 |
COc1ccc(C(=O)N[C@@H]2CN(CCC3CCCC3)C[C@H]2C)cc1 | COccccC=O)N[C@@H]CNCCCCCCC5)))))))C[C@H]5C))))))))cc6 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][C][C@H1][Ring1][N][C][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.[C@@H]17CN6C[C@H]1C.C19CCCC1.C48=O.C6C9.CO5.N47 | 0.266667 | 0.375 | 0.102362 | 0.513862 | 0.052258 | 0.013069 | 0.01 | 0 | 0 | 0 | 0.113074 | 0.100565 | 0.320802 | 0.005152 | 0.167333 | 0.055152 | 0.35428 | 0 | 0.166667 | 0.165414 | 0 | 0.000009 | -8.2 | -6.3 | -6.2 | -8 | -8 |
C[C@@]1([C@H]2CCCN(C(=O)NCCC(=O)O)C2)NC(=O)NC1=O | C[C@@][C@H]CCCNC=O)NCCC=O)O))))))C6))))))NC=O)NC5=O | [C][C@@][Branch2][Ring1][#Branch1][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][Ring1][=C][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring2][=O] | C[C@@]16NC(=O)NC1=O.[C@H]16CCCN3C1.C5CC(=O)O.C34=O.N45 | 0.109966 | 0.124113 | 0.048 | 0.509312 | 0.001347 | 0.548629 | 0.02 | 0 | 0.000006 | 0 | 0.115342 | 0.084588 | 0.165473 | 0.606306 | 0.008003 | 0.00053 | 0.347405 | 0 | 0.098485 | 0.131783 | 0 | 0.016509 | -7.5 | -6.9 | -7.2 | -7.7 | -6.8 |
CS(=O)(=O)N1CCC(CNC(=O)[C@@]23CC[C@@H](N2)[C@H](N)C3)CC1 | CS=O)=O)NCCCCNC=O)[C@@]CC[C@@H]N5)[C@H]N)C6)))))))))CC6 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@@][C][C][C@@H1][Branch1][Ring2][N][Ring1][Branch1][C@H1][Branch1][C][N][C][Ring1][Branch2][C][C][Ring2][Ring1][C] | [C@@]127CC[C@@H](N1)[C@H](N)C2.N16CCC8CC1.CS6(=O)=O.C47=O.C58.N45 | 0.154386 | 0.264135 | 0.064516 | 0.505944 | 0.003021 | 0.450955 | 0.03 | 0 | 0 | 0.02 | 0.111111 | 0.076475 | 0.14218 | 0.615566 | 0.00751 | 0.000177 | 0.342315 | 0 | 0.106061 | 0.072993 | 0 | 0.000547 | -7.6 | -6.2 | -7.8 | -7.7 | -8.1 |
C[C@@H](CNC(=O)[C@@H]1CCCN1C)NC(=O)CCc1ccoc1 | C[C@@H]CNC=O)[C@@H]CCCN5C)))))))))NC=O)CCcccoc5 | [C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][=C][O][C][=Ring1][Branch1] | [C@@H]16CCCN1C.C3(=O)CC7.c17ccoc1.C[C@H]4C5.C26=O.N25.N34 | 0.200717 | 0.137325 | 0.072581 | 0.518211 | 0.026024 | 0.348625 | 0.01 | 0 | 0 | 0 | 0.109756 | 0.098725 | 0.203562 | 0.319785 | 0.163778 | 0.005522 | 0.360852 | 0.00093 | 0.130769 | 0.121212 | 0 | 0.005092 | -7.1 | -6.4 | -7.2 | -6.8 | -7.8 |
C[C@H](N)[C@H]1CCCCN1C(=O)C(=O)N1CC[C@](F)(C#N)C1 | C[C@H]N)[C@H]CCCCN6C=O)C=O)NCC[C@]F)C#N))C5 | [C][C@H1][Branch1][C][N][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][F][Branch1][Ring1][C][#N][C][Ring1][Branch2] | N13CC[C@](F)(C#N)C1.[C@H]14CCCCN12.C2(=O)C3=O.C[C@@H]4N | 0.129032 | 0.098712 | 0.04918 | 0.508976 | 0.001135 | 0.47983 | 0.02 | 0 | 0.000002 | 0 | 0.10949 | 0.058187 | 0.148507 | 0.53388 | 0.007882 | 0.001866 | 0.346897 | 0.000002 | 0.083969 | 0.059259 | 0 | 0.032037 | -7 | -5.8 | -6.4 | -6.1 | -6.4 |
CN(CCCN(C)C(=O)C1CCCC1)C(=O)CCn1cccn1 | CNCCCNC)C=O)CCCCC5))))))))))C=O)CCncccn5 | [C][N][Branch2][Ring1][Ring1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=C][C][=N][Ring1][Branch1] | C16CCCC1.C3(=O)CC7.n17cccn1.C4CC5.CN34.N25C.C26=O | 0.178694 | 0.135667 | 0.0625 | 0.518081 | 0.001813 | 0.104485 | 0.02 | 0 | 0 | 0 | 0.093023 | 0.077845 | 0.184915 | 0.069558 | 0.16597 | 0.013615 | 0.360656 | 0.001238 | 0.145038 | 0.086331 | 0 | 0.00019 | -7 | -5.7 | -5.4 | -6.4 | -7.1 |
Cc1nnc(CNC(=O)NC[C@@]2(O)CCS(=O)(=O)C2)s1 | CcnncCNC=O)NC[C@@]O)CCS=O)=O)C5))))))))))s5 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][S][Ring2][Ring1][Ring1] | [C@]18(O)CCS(=O)(=O)C1.Cc1nnc7s1.C34=O.C57.N35.N46.C68 | 0.199234 | 0.105324 | 0.058824 | 0.275932 | 0.001194 | 0.408754 | 0.02 | 0 | 0.011642 | 0 | 0.081622 | 0.060884 | 0.106934 | 0.651225 | 0.124778 | 0.000265 | 0.37252 | 0 | 0.085271 | 0.110236 | 0 | 0.002689 | -7.1 | -7.2 | -7.5 | -7 | -7.2 |
COc1cnc(C(=O)N2C[C@H]3CN(C(=O)C(N)=O)C[C@@]3(C)C2)nc1 | COccncC=O)NC[C@H]CNC=O)CN)=O)))C[C@@]5C)C8)))))))))nc6 | [C][O][C][=C][N][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C@@][Ring1][#Branch2][Branch1][C][C][C][Ring1][=C][N][=C][Ring2][Ring1][=Branch1] | N14C[C@H]2CN5C[C@@]2(C)C1.c16cnc7nc1.C5(=O)C(N)=O.C47=O.CO6 | 0.161616 | 0.354943 | 0.07874 | 0.517033 | 0.00116 | 0.503586 | 0.04 | 0 | 0.000004 | 0 | 0.093959 | 0.087163 | 0.239316 | 0.719409 | 0.143076 | 0.000166 | 0.359072 | 0 | 0.10219 | 0.109489 | 0 | 0.081142 | -8 | -7.3 | -8 | -8 | -7.7 |
O=C(N[C@@H]1CCn2ccnc2C1)N1CCO[C@H]([C@H]2CCCO2)C1 | O=CN[C@@H]CCnccnc5C9))))))))))NCCO[C@H][C@H]CCCO5)))))C6 | [O][=C][Branch1][#C][N][C@@H1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][N][C][C][O][C@H1][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][O] | N14CCO[C@H]([C@H]2CCCO2)C1.[C@@H]15CCn2ccnc2C1.O=C34.N35 | 0.12945 | 0.082854 | 0.045113 | 0.522248 | 0.006474 | 0.243538 | 0.17 | 0 | 0 | 0.09 | 0.089888 | 0.072343 | 0.189588 | 0.200594 | 0.132682 | 0.003976 | 0.366952 | 0.000372 | 0.085106 | 0.054795 | 0 | 0.009052 | -8.5 | -6.8 | -8.7 | -7.6 | -8.1 |
O=C(C1CC1)N1CCN(C(=O)[C@@H]2CCCc3nc[nH]c32)C1 | O=CCCC3)))NCCNC=O)[C@@H]CCCcnc[nH]c59))))))))))C5 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring1][S] | C5(=O)[C@@H]1CCCc2nc[nH]c21.N14CCN5C1.O=C46.C16CC1 | 0.140351 | 0.108697 | 0.056452 | 0.52217 | 0.010127 | 0.259802 | 0.06 | 0 | 0.000005 | 0.01 | 0.085366 | 0.083048 | 0.177778 | 0.19289 | 0.142062 | 0.004526 | 0.366834 | 0.002482 | 0.098485 | 0.073529 | 0 | 0.075912 | -7.9 | -6.6 | -8 | -7.7 | -8.2 |
COC/C(C)=C\C(=O)N1CCC(c2ccccc2C)CC1 | COC/CC)=C\C=O)NCCCcccccc6C)))))))CC6 | [C][O][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N] | N13CCC6CC1.c16ccccc1C.C4C=5C.C=5C3=O.CO4 | 0.31746 | 0.178853 | 0.101695 | 0.50684 | 0.010136 | 0.00136 | 0.01 | 0 | 0 | 0.02 | 0.120854 | 0.118507 | 0.30854 | 0.000746 | 0.142689 | 0.031338 | 0.343669 | 0 | 0.210084 | 0.141732 | 0 | 0.009258 | -8.1 | -6 | -8 | -8.5 | -8.4 |
C#C[C@H](C)NC(=O)CCCc1ccc(CC(C)C)cc1 | C#C[C@H]C)NC=O)CCCccccCCC)C)))cc6 | [C][#C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c14ccc5cc1.C2(=O)CCC4.C#C[C@@H]3C.C5C(C)C.N23 | 0.376068 | 0.007278 | 0.105263 | 0.507418 | 0.011557 | 0.00108 | 0 | 0 | 0 | 0 | 0.069775 | 0.081559 | 0.25831 | 0.000644 | 0.124778 | 0.028874 | 0.344543 | 0 | 0.129032 | 0.155738 | 0 | 0.009697 | -7 | -4.9 | -7.4 | -7.1 | -8.4 |
Cc1cc(CN[C@H]2C[C@@H](CNC(=O)c3ccc(C)c(C)n3)C2)cs1 | CcccCN[C@H]C[C@@H]CNC=O)ccccC)cC)n6)))))))))C4))))))cs5 | [C][C][=C][C][Branch2][Ring1][S][C][N][C@H1][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=N][Ring1][Branch2][C][Ring1][S][=C][S][Ring2][Ring1][#Branch1] | c18ccc(C)c(C)n1.Cc1cc%10cs1.[C@H]17C[C@@H]9C1.C48=O.C5%10.N57.C69.N46 | 0.307692 | 0.413197 | 0.131148 | 0.531578 | 0.004401 | 0.065679 | 0.02 | 0 | 0 | 0.01 | 0.090909 | 0.110782 | 0.231023 | 0.025632 | 0.336011 | 0.076513 | 0.381051 | 0.000007 | 0.160305 | 0.195313 | 0 | 0.007144 | -8.3 | -6.1 | -8.5 | -8 | -8.7 |
N[C@@H]1NCN(C(=O)C(=O)Cc2c[nH]c3ccccc23)[C@@H]2NCN[C@H]12 | N[C@@H]NCNC=O)C=O)Ccc[nH]cccccc96))))))))))))[C@@H]NCN[C@H]95 | [N][C@@H1][N][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][N][C][N][C@H1][Ring2][Ring1][#Branch1][Ring1][Branch1] | N[C@@H]1NCN4[C@@H]2NCN[C@H]12.c15c[nH]c2ccccc12.C4(=O)C(=O)C5 | 0.283688 | 0.15908 | 0.111111 | 0.526815 | 0.093301 | 0.561642 | 0.02 | 0 | 0 | 0.03 | 0.053763 | 0.113666 | 0.148465 | 0.708331 | 0.319941 | 0.00014 | 0.373854 | 0 | 0.149254 | 0.115108 | 0 | 0.085303 | -9.2 | -9.7 | -8.9 | -9.6 | -9 |
OC[C@@H]1c2ccccc2OCCN1C[C@H]1[C@H](c2ccccc2)C1(F)F | OC[C@@H]cccccc6OCCN%11C[C@H][C@H]cccccc6))))))C3F)F | [O][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Ring1][O][C][C@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][C][F][F] | OC[C@@H]1c2ccccc2OCCN13.[C@H]14[C@H]5C1(F)F.c15ccccc1.C34 | 0.291667 | 0.136366 | 0.153226 | 0.511708 | 0.028971 | 0.002722 | 0 | 0 | 0 | 0.02 | 0.057354 | 0.106648 | 0.267844 | 0.001237 | 0.259161 | 0.039206 | 0.351025 | 0 | 0.180451 | 0.136691 | 0 | 0.093098 | -9 | -7.6 | -9 | -8.9 | -8.7 |
C[C@H](N[C@H]1CCN(C(=O)c2ccccn2)C1)c1ccccc1Cl | C[C@H]N[C@H]CCNC=O)cccccn6)))))))C5))))))cccccc6Cl | [C][C@H1][Branch2][Ring1][#Branch1][N][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.[C@H]15CCN3C1.c16ccccn1.C[C@H]47.C36=O.N45 | 0.311111 | 0.426401 | 0.151261 | 0.51503 | 0.001968 | 0.020924 | 0 | 0 | 0 | 0.01 | 0.091954 | 0.112043 | 0.205859 | 0.009161 | 0.323788 | 0.053141 | 0.356046 | 0.000007 | 0.188976 | 0.109489 | 0 | 0.246559 | -8.3 | -7 | -8.9 | -8.1 | -8.5 |
CCc1cnc(O)c(C(=O)N(C)CC(=O)N(C)C)c1 | CCccncO)cC=O)NC)CC=O)NC)C))))))c6 | [C][C][C][=C][N][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][P] | c16cnc(O)c5c1.C4C3=O.C25=O.N24C.N3(C)C.CC6 | 0.378378 | 0.0072 | 0.09009 | 0.518747 | 0.001187 | 0.317816 | 0 | 0 | 0.000213 | 0.01 | 0.06003 | 0.075238 | 0.156028 | 0.285322 | 0.127634 | 0.002658 | 0.361662 | 0.000143 | 0.134454 | 0.133333 | 0 | 0.047913 | -7.1 | -6.3 | -8 | -7.3 | -6.8 |
CC(C)[C@@H](C)CC(=O)N[C@@H](C)CCNC(=O)c1nccc2occc12 | CCC)[C@@H]C)CC=O)N[C@@H]C)CCNC=O)cncccoccc95 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][O][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c17nccc2occc12.CC(C)[C@@H](C)CC3=O.[C@H]5(C)CC6.C47=O.N35.N46 | 0.25 | 0.150786 | 0.102362 | 0.537427 | 0.001271 | 0.515437 | 0.03 | 0 | 0 | 0 | 0.059214 | 0.086746 | 0.184848 | 0.305462 | 0.371768 | 0.093394 | 0.389889 | 0.000149 | 0.115942 | 0.131387 | 0 | 0.000574 | -8.5 | -6 | -7.8 | -7.4 | -7.5 |
CC(C)COCCC(=O)NCC[C@H](C)NC(=O)c1cnccn1 | CCC)COCCC=O)NCC[C@H]C)NC=O)ccnccn6 | [C][C][Branch1][C][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c18cnccn1.C5CC2=O.C6C[C@@H]7C.CC(C)C4.C38=O.O45.N26.N37 | 0.196491 | 0.007446 | 0.062992 | 0.526097 | 0.002329 | 0.502205 | 0.02 | 0 | 0 | 0.03 | 0.062598 | 0.056931 | 0.201511 | 0.658077 | 0.144294 | 0.008918 | 0.372768 | 0.000723 | 0.07971 | 0.086957 | 0 | 0.001638 | -6.6 | -6.1 | -6.5 | -6.4 | -6.5 |
CCn1cc(C(=O)NCCN(C)CC(=O)NC2CC2)nn1 | CCnccC=O)NCCNC)CC=O)NCCC3)))))))))))nn5 | [C][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][=N][Ring2][Ring1][Ring1] | n1%10cc9nn1.C7C4=O.C39=O.C5C6.N67C.C18CC1.CC%10.N35.N48 | 0.143369 | 0.134894 | 0.057377 | 0.522153 | 0.009366 | 0.468666 | 0.01 | 0 | 0 | 0.01 | 0.094132 | 0.067948 | 0.137699 | 0.639852 | 0.152892 | 0.000317 | 0.366808 | 0 | 0.1 | 0.082707 | 0 | 0.009875 | -6.2 | -5.5 | -6.4 | -5.7 | -6.8 |
CO[C@H]1C[C@H](NC(=O)C(=O)NCCc2nccs2)C1(C)C | CO[C@H]C[C@H]NC=O)C=O)NCCcnccs5)))))))))))C4C)C | [C][O][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][P][Branch1][C][C][C] | [C@H]15C[C@H]7C1(C)C.C3(=O)C4=O.c18nccs1.C6C8.CO5.N37.N46 | 0.227273 | 0.139633 | 0.057377 | 0.511959 | 0.001214 | 0.390589 | 0.01 | 0 | 0.000002 | 0.01 | 0.1066 | 0.065836 | 0.154104 | 0.435743 | 0.143325 | 0.003875 | 0.351405 | 0.000867 | 0.091603 | 0.125 | 0 | 0.039763 | -6.9 | -6 | -5.4 | -6.5 | -7.2 |
CC(=O)N(C)CC(=O)NC[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2C(N)=O)C1 | CC=O)NC)CC=O)NC[C@@H]CCCNC=O)[C@H]C[C@H]3CN)=O))))))C6 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][N][=O][C][Ring1][=C] | [C@@H]1%10CCCN5C1.C6C4=O.[C@H]18C[C@H]19.CC3=O.N36C.C58=O.C9(N)=O.N47.C7%10 | 0.118812 | 0.11177 | 0.038168 | 0.508525 | 0.001033 | 0.523312 | 0.01 | 0 | 0 | 0.01 | 0.105234 | 0.060093 | 0.160242 | 0.601291 | 0.008905 | 0.000193 | 0.346216 | 0 | 0.102941 | 0.06338 | 0 | 0.000907 | -7.7 | -5.8 | -8 | -7.4 | -8 |
CCS(=O)(=O)c1ccc(O)c(Nc2cccc3c2CN(C)C3=O)c1 | CCS=O)=O)ccccO)cNcccccc6CNC)C5=O)))))))))))c6 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][=C][Ring2][Ring1][Ring1] | CCS(=O)(=O)c1ccc(O)c4c1.c15cccc2c1CN(C)C2=O.N45 | 0.407843 | 0.391441 | 0.234234 | 0.291617 | 0.002502 | 0.573128 | 0.04 | 0 | 0.000005 | 0 | 0.054436 | 0.178229 | 0.140944 | 0.445853 | 0.295468 | 0.049434 | 0.396221 | 0.065076 | 0.279661 | 0.19685 | 0 | 0.276424 | -8.4 | -7.1 | -9.9 | -8.4 | -9.2 |
Cn1cc(CCC(=O)N2C[C@H](O)[C@H](NC(=O)Cn3ncnn3)C2)cn1 | CnccCCC=O)NC[C@H]O)[C@H]NC=O)Cnncnn5))))))))C5))))))))cn5 | [C][N][C][=C][Branch2][Ring1][S][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C][Ring1][#C][C][=N][Ring2][Ring1][Branch2] | N14C[C@@H]6[C@@H](O)C1.Cn1cc8cn1.C8CC4=O.n17ncnn1.C5(=O)C7.N56 | 0.183007 | 0.33583 | 0.067669 | 0.529806 | 0.007664 | 0.49666 | 0.04 | 0 | 0 | 0.07 | 0.074501 | 0.08888 | 0.154294 | 0.6756 | 0.368782 | 0.000013 | 0.378374 | 0 | 0.098592 | 0.097902 | 0 | 0.013808 | -8.5 | -6.7 | -8 | -7.5 | -7.4 |
CCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)ncn3C)nc1 | CCOC=O)ccccC=O)Ncccccc6)ncn5C)))))))))))nc6 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][N][=C][Ring2][Ring1][Ring1] | c17ccc2c(c1)ncn2C.c19ccc8nc1.C49=O.C58=O.CC6.O46.N57 | 0.236111 | 0.478345 | 0.188034 | 0.566811 | 0.000103 | 0.515235 | 0.01 | 0 | 0.000069 | 0 | 0.030091 | 0.128913 | 0.08908 | 0.482914 | 0.132682 | 0.040047 | 0.434292 | 0.138596 | 0.186047 | 0.140741 | 0 | 0.359379 | -8.5 | -6.2 | -6.3 | -7.4 | -8.1 |
CO[C@H](C1CC1)[C@H](C)NC(=O)N(C)[C@@H](C)c1cccnc1 | CO[C@H]CCC3)))[C@H]C)NC=O)NC)[C@@H]C)ccccnc6 | [C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c18cccnc1.[C@@H]47[C@@H]5C.C17CC1.C23=O.N36C.[C@@H]68C.CO4.N25 | 0.305221 | 0.135464 | 0.07563 | 0.51764 | 0.001377 | 0.061216 | 0.07 | 0 | 0 | 0.01 | 0.130931 | 0.077615 | 0.171617 | 0.038964 | 0.139045 | 0.031374 | 0.359989 | 0.001267 | 0.11811 | 0.117188 | 0 | 0.007388 | -6.5 | -5.4 | -7.2 | -6.9 | -6.9 |
CCN(CCCNC(=O)[C@@H](CN)OC)S(C)(=O)=O | CCNCCCNC=O)[C@@H]CN))OC))))))))SC)=O)=O | [C][C][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][N][O][C][S][Branch1][C][C][=Branch1][C][=O][=O] | C1(=O)[C@H]2CN.C4CC5.S6(C)(=O)=O.N346.CC3.N15.O2C | 0.18107 | 0.000048 | 0.063063 | 0.511665 | 0.000456 | 0.387287 | 0.05 | 0 | 0.000001 | 0 | 0.055556 | 0.041158 | 0.119241 | 0.641332 | 0.00699 | 0.000112 | 0.35096 | 0 | 0.090909 | 0.064 | 0 | 0.000697 | -5.1 | -5.3 | -6 | -5.2 | -5.9 |
CN(C(=O)[C@H]1CNC(=O)N1)[C@H]1CN(C(=O)Cc2cccnc2)C[C@@H]1O | CNC=O)[C@H]CNC=O)N5))))))[C@H]CNC=O)Cccccnc6))))))))C[C@@H]5O | [C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][Ring1][=C][O] | [C@H]15CN4C[C@@H]1O.[C@H]16CNC(=O)N1.c17cccnc1.C4(=O)C7.CN35.C36=O | 0.263889 | 0.373544 | 0.093023 | 0.514776 | 0.003646 | 0.562243 | 0.05 | 0 | 0 | 0.09 | 0.099387 | 0.103036 | 0.188406 | 0.692212 | 0.136213 | 0.000053 | 0.355662 | 0 | 0.131387 | 0.130435 | 0 | 0.055111 | -9.4 | -7.5 | -5.9 | -7.8 | -8.1 |
COc1ccc(F)c(CNC(=O)c2ccnc(C3CC3)c2)c1 | COccccF)cCNC=O)cccncCCC3)))c6)))))))))c6 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c15ccc(F)c8c1.c17ccnc9c1.C47=O.C19CC1.CO5.C68.N46 | 0.251852 | 0.397911 | 0.166667 | 0.54695 | 0.001209 | 0.045977 | 0.03 | 0 | 0.000075 | 0.02 | 0.076696 | 0.110974 | 0.20915 | 0.02291 | 0.314918 | 0.055225 | 0.40428 | 0.000385 | 0.15748 | 0.165354 | 0 | 0.357601 | -8.1 | -7.5 | -8.5 | -8 | -8.6 |
C[C@H](O)CN(C(=O)C(=O)N[C@H](C)CN1CCOCC1)[C@@H](C)CO | C[C@H]O)CNC=O)C=O)N[C@H]C)CNCCOCC6)))))))))))[C@@H]C)CO | [C][C@H1][Branch1][C][O][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][O] | N16CCOCC1.C2(=O)C3=O.C[C@H](O)C4.[C@@H]5(C)C6.[C@H]7(C)CO.N247.N35 | 0.200717 | 0.00563 | 0.031008 | 0.508042 | 0.002097 | 0.502101 | 0 | 0 | 0 | 0 | 0.10143 | 0.062779 | 0.161709 | 0.652289 | 0.008154 | 0.000064 | 0.345486 | 0 | 0.122137 | 0.080292 | 0 | 0.000012 | -6.2 | -5 | -6.4 | -6.1 | -6.3 |
COC[C@H](CNS(=O)(=O)c1ccc(CNC(C)=O)s1)OC | COC[C@H]CNS=O)=O)ccccCNCC)=O))))s5))))))))OC | [C][O][C][C@H1][Branch2][Ring1][#Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][S][Ring1][#Branch2][O][C] | S7(=O)(=O)c1ccc8s1.C3[C@@H]4C5.C2(C)=O.CO3.N57.C68.N26.O4C | 0.212121 | 0.007445 | 0.103448 | 0.523739 | 0.000572 | 0.422326 | 0 | 0 | 0.00002 | 0.01 | 0.054874 | 0.078316 | 0.14262 | 0.666877 | 0.128919 | 0.002223 | 0.369205 | 0.000003 | 0.136 | 0.117188 | 0 | 0.011525 | -6.4 | -5.2 | -6.7 | -5.9 | -6.8 |
Cc1cc(C)nc(N[C@H](CO)CNC(=O)C[C@H]2CCNC2=O)n1 | CcccC)ncN[C@H]CO))CNC=O)C[C@H]CCNC5=O))))))))))))n6 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C@H1][C][C][N][C][Ring1][Branch1][=O][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc6n1.[C@H]17CCNC1=O.[C@H]4(C5)CO.C3(=O)C7.N46.N35 | 0.212766 | 0.136213 | 0.08871 | 0.521027 | 0.001608 | 0.510255 | 0.07 | 0 | 0 | 0.05 | 0.100419 | 0.096725 | 0.144393 | 0.69167 | 0.134894 | 0.000547 | 0.365108 | 0 | 0.103704 | 0.153846 | 0 | 0.014766 | -7.9 | -8 | -8.6 | -7.9 | -7.5 |
CNC(=O)CN1C[C@@H](CNC(=O)c2nc3ncccn3n2)[C@H](O)C1 | CNC=O)CNC[C@@H]CNC=O)cncncccn6n9))))))))))))[C@H]O)C5 | [C][N][C][=Branch1][C][=O][C][N][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring1] | c18nc2ncccn2n1.N16C[C@@H]9[C@H](O)C1.C4(=O)C6.C58=O.CN4.C79.N57 | 0.204082 | 0.35218 | 0.085938 | 0.528047 | 0.008154 | 0.532547 | 0.02 | 0 | 0.000003 | 0 | 0.076985 | 0.090533 | 0.151786 | 0.724041 | 0.360668 | 0.00002 | 0.375715 | 0 | 0.116788 | 0.1 | 0 | 0.035268 | -7.9 | -7.8 | -8.2 | -7.5 | -7.4 |
Cc1cncn1CC(=O)N1CC[C@@H](N[C@@H]2CCN(C)C2=O)C1 | Cccncn5CC=O)NCC[C@@H]N[C@@H]CCNC)C5=O)))))))C5 | [C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=N][N][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][=N] | [C@@H]15CCN(C)C1=O.Cc1cncn16.N13CC[C@@H]4C1.C6C3=O.N45 | 0.184397 | 0.321208 | 0.081301 | 0.515026 | 0.006871 | 0.276948 | 0.06 | 0 | 0 | 0.02 | 0.116405 | 0.115385 | 0.208437 | 0.222254 | 0.145544 | 0.000569 | 0.356039 | 0 | 0.139535 | 0.104478 | 0 | 0.016813 | -7.6 | -6.4 | -7.8 | -7.3 | -7.3 |
CCC[C@H](CC)C(=O)NC[C@H](NC(=O)c1ccncc1C)C(C)(C)C | CCC[C@H]CC))C=O)NC[C@H]NC=O)cccncc6C)))))))))CC)C)C | [C][C][C][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C] | CCC[C@H](CC)C2=O.C4[C@H]5C(C)(C)C.c16ccncc1C.C36=O.N24.N35 | 0.255319 | 0.007568 | 0.095238 | 0.524645 | 0.003503 | 0.308528 | 0.04 | 0 | 0 | 0 | 0.048877 | 0.073475 | 0.221736 | 0.112415 | 0.151454 | 0.110835 | 0.370575 | 0 | 0.093525 | 0.108696 | 0 | 0 | -6.8 | -6.2 | -5.8 | -7.3 | -7.5 |
CC/C=C/CCN[C@@H]1C[C@@H](C)N(C(=O)c2ccsc2)C1 | CC/C=C/CCN[C@@H]C[C@@H]C)NC=O)cccsc5))))))C5 | [C][C][/C][=C][/C][C][N][C@@H1][C][C@@H1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N] | [C@@H]15C[C@@H](C)N3C1.c16ccsc1.C=7CC4.CCC=7.C36=O.N45 | 0.285714 | 0.13061 | 0.066667 | 0.508552 | 0.01312 | 0.002131 | 0.01 | 0 | 0 | 0.05 | 0.095331 | 0.079153 | 0.256983 | 0.001157 | 0.139045 | 0.033498 | 0.346256 | 0 | 0.126984 | 0.108527 | 0 | 0.015364 | -6.9 | -5.3 | -7.4 | -6.4 | -7.1 |
C[C@H](N)c1cn(CC2CCN(C(=O)C(C)(C)C)CC2)nn1 | C[C@H]N)ccnCCCCNC=O)CC)C)C)))CC6)))))))nn5 | [C][C@H1][Branch1][C][N][C][=C][N][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][N][=N][Ring2][Ring1][C] | C16CCN3CC1.c15cn4nn1.C3(=O)C(C)(C)C.C[C@@H]5N.C46 | 0.194757 | 0.110014 | 0.066667 | 0.522928 | 0.00708 | 0.390979 | 0.06 | 0 | 0 | 0.06 | 0.138918 | 0.081318 | 0.153333 | 0.317135 | 0.143969 | 0.012978 | 0.36798 | 0.007233 | 0.11811 | 0.083333 | 0 | 0.000402 | -7.6 | -7.2 | -8 | -7.4 | -7.8 |
C[C@@H](CNC(=O)CCNS(=O)(=O)c1cccs1)N1CCCC1 | C[C@@H]CNC=O)CCNS=O)=O)ccccs5))))))))))))NCCCC5 | [C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1] | S6(=O)(=O)c1cccs1.C2(=O)CC5.N13CCCC1.C[C@H]3C4.N24.N56 | 0.200717 | 0.123116 | 0.099174 | 0.51704 | 0.05413 | 0.396297 | 0 | 0 | 0 | 0 | 0.070588 | 0.099199 | 0.143089 | 0.402646 | 0.150186 | 0.006323 | 0.359082 | 0.003438 | 0.176 | 0.096296 | 0 | 0.011914 | -6.8 | -5.8 | -6.7 | -6.8 | -6.4 |
O=C(Cn1cccn1)N1CCC[C@@H]2[C@@H]1CCN2Cc1cscn1 | O=CCncccn5))))))NCCC[C@@H][C@@H]6CCN5Cccscn5 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][C@@H1][C@@H1][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][C][=C][S][C][=N][Ring1][Branch1] | N13CCC[C@@H]2[C@@H]1CCN24.n15cccn1.c16cscn1.O=C3C5.C46 | 0.219931 | 0.110502 | 0.069231 | 0.517209 | 0.030718 | 0.07013 | 0.03 | 0 | 0 | 0.01 | 0.077778 | 0.090533 | 0.21485 | 0.051091 | 0.385695 | 0.010216 | 0.359338 | 0.007568 | 0.141791 | 0.084507 | 0 | 0.07633 | -7.5 | -6.7 | -7.5 | -6.9 | -7.5 |
Cc1ccc(-c2cccc3cc([C@H]4CNCCO4)cn23)c(CO)c1 | Ccccc-ccccccc[C@H]CNCCO6))))))cn95)))))))))cCO))c6 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][C][Branch1][=Branch2][C@H1][C][N][C][C][O][Ring1][=Branch1][=C][N][Ring1][#C][Ring1][O][C][Branch1][Ring1][C][O][=C][Ring2][Ring1][#Branch1] | c17cccc2cc6cn12.Cc1ccc7c5c1.[C@H]16CNCCO1.C5O | 0.389513 | 0.137419 | 0.215517 | 0.535047 | 0.050741 | 0.026065 | 0.14 | 0 | 0 | 0.03 | 0.064516 | 0.133774 | 0.228228 | 0.01151 | 0.090225 | 0.045066 | 0.386293 | 0.000019 | 0.20155 | 0.172932 | 0 | 0.083687 | -9 | -6.9 | -9.7 | -8.7 | -9.1 |
C[C@H](C#N)C(=O)NCC1CCN(C(=O)c2cc3occc3s2)CC1 | C[C@H]C#N))C=O)NCCCCNC=O)cccoccc5s8)))))))))CC6 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][S][Ring1][Branch2][C][C][Ring1][S] | c17cc2occc2s1.C18CCN5CC1.C[C@H](C#N)C4=O.C57=O.N46.C68 | 0.219931 | 0.35218 | 0.094488 | 0.518254 | 0.001866 | 0.558482 | 0.03 | 0 | 0.000001 | 0.01 | 0.09588 | 0.100969 | 0.190476 | 0.412646 | 0.397911 | 0.05814 | 0.360916 | 0.0448 | 0.150376 | 0.115942 | 0 | 0.232193 | -8.2 | -6.6 | -8.3 | -8 | -7.9 |
CC(C)CC(=O)NC1CCC(NC(=O)c2conc2C2CC2)CC1 | CCC)CC=O)NCCCCNC=O)cconc5CCC3))))))))))CC6 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][P] | C15CCC6CC1.CC(C)CC3=O.c17conc18.C47=O.C18CC1.N35.N46 | 0.206186 | 0.315018 | 0.053435 | 0.518527 | 0.012954 | 0.480913 | 0.02 | 0 | 0 | 0 | 0.12729 | 0.068818 | 0.179845 | 0.335106 | 0.160209 | 0.061376 | 0.36133 | 0.001625 | 0.085714 | 0.085106 | 0 | 0.0005 | -8.2 | -5.9 | -8.5 | -7 | -8.1 |
C[C@H]1C[C@@H](NCCn2cc(Cl)cn2)CCN1C(=O)c1ccnnc1 | C[C@H]C[C@@H]NCCnccCl)cn5))))))))CCN6C=O)cccnnc6 | [C][C@H1][C][C@@H1][Branch1][=C][N][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1] | C[C@H]1C[C@@H]5CCN13.n17cc(Cl)cn1.c16ccnnc1.C4C7.C36=O.N45 | 0.266667 | 0.350823 | 0.09375 | 0.529252 | 0.019974 | 0.405279 | 0.01 | 0 | 0 | 0.01 | 0.094809 | 0.097457 | 0.237751 | 0.317485 | 0.34641 | 0.014745 | 0.377536 | 0.101661 | 0.140741 | 0.099291 | 0 | 0.05783 | -8.3 | -6.4 | -5.7 | -8.1 | -7.8 |
CC(C)(CCN1CCC(F)(F)[C@H]1C(=O)O)C(F)(F)F | CCC)CCNCCCF)F)[C@H]5C=O)O)))))))))CF)F)F | [C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F] | CC(C)(CC2)C(F)(F)F.N12CCC(F)(F)[C@H]13.C3(=O)O | 0.142857 | 0.004789 | 0.091743 | 0.507059 | 0.019953 | 0.007531 | 0 | 0.000001 | 0.014264 | 0 | 0.098984 | 0.045785 | 0.140351 | 0.004975 | 0.006688 | 0.00303 | 0.344 | 0.000046 | 0.081301 | 0.089431 | 0 | 0.005202 | -6.4 | -5.5 | -7.5 | -6.3 | -6.6 |
CC(C)C(=O)NCCCN[C@@H](C)c1csc(Cl)c1 | CCC)C=O)NCCCN[C@@H]C)ccscCl)c5 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C@@H1][Branch1][C][C][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1] | c16csc(Cl)c1.CC(C)C2=O.C3CC4.[C@@H]56C.N23.N45 | 0.337778 | 0.006733 | 0.061947 | 0.520826 | 0.004562 | 0.008708 | 0.01 | 0 | 0.000014 | 0.01 | 0.07555 | 0.05675 | 0.154863 | 0.004818 | 0.128229 | 0.037757 | 0.364804 | 0.000002 | 0.098361 | 0.08871 | 0 | 0.020891 | -6.1 | -5.5 | -6.9 | -6.3 | -6.4 |
O=C(CNC(=O)C1CC1)NCCN1CCCOCC1 | O=CCNC=O)CCC3))))))NCCNCCCOCC7 | [O][=C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][C][N][C][C][C][O][C][C][Ring1][#Branch1] | N16CCCOCC1.O=C2C4.C37=O.C17CC1.C5C6.N34.N25 | 0.101449 | 0.105758 | 0.02459 | 0.505239 | 0.002719 | 0.257678 | 0 | 0 | 0 | 0 | 0.077922 | 0.057298 | 0.125112 | 0.225736 | 0.007994 | 0.000342 | 0.34125 | 0 | 0.112 | 0.060606 | 0 | 0.005376 | -6.8 | -5.4 | -6.8 | -6.3 | -6.5 |
COc1ncc(-c2cnc3c(c2)CN(C)C3=O)cc1C(F)(F)F | COcncc-ccnccc6)CNC)C5=O)))))))))cc6CF)F)F | [C][O][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F] | c16cnc2c(c1)CN(C)C2=O.c14ncc6cc15.C5(F)(F)F.CO4 | 0.249084 | 0.34641 | 0.218182 | 0.546093 | 0.002637 | 0.068436 | 0.1 | 0.000001 | 0.023518 | 0.08 | 0.048494 | 0.120913 | 0.135095 | 0.040559 | 0.216506 | 0.025387 | 0.402985 | 0.004304 | 0.129771 | 0.128788 | 0 | 0.034271 | -8.8 | -7 | -8.7 | -8.7 | -9.6 |
CN(C(=O)c1ccc(O)nc1)[C@@H]1CCN(C(=O)c2cnn(C)c2)C1 | CNC=O)ccccO)nc6)))))))[C@@H]CCNC=O)ccnnC)c5))))))C5 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][=N] | c16ccc(O)nc1.[C@@H]15CCN4C1.c17cnn(C)c1.CN35.C36=O.C47=O | 0.307692 | 0.377964 | 0.121951 | 0.536234 | 0.001257 | 0.582333 | 0.03 | 0 | 0.000002 | 0.06 | 0.096976 | 0.118125 | 0.200456 | 0.65695 | 0.349215 | 0.003229 | 0.388087 | 0.00007 | 0.178295 | 0.133333 | 0 | 0.172956 | -8.6 | -6.7 | -8.5 | -7.7 | -7.7 |
CCC1(CC)CN(C(=O)c2ccc(NC(=O)C3CC3)s2)C1 | CCCCC))CNC=O)ccccNC=O)CCC3)))))s5))))))C4 | [C][C][C][Branch1][Ring1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring1][O][C][Ring2][Ring1][Ring1] | C19%10CN4C1.c17ccc6s1.C47=O.C58=O.C18CC1.CC9.C%10C.N56 | 0.229885 | 0.393919 | 0.084746 | 0.511063 | 0.000846 | 0.034474 | 0 | 0 | 0 | 0 | 0.116169 | 0.099146 | 0.210708 | 0.013921 | 0.162976 | 0.060377 | 0.35005 | 0.000009 | 0.145161 | 0.134921 | 0 | 0.059514 | -7.4 | -6.3 | -7.8 | -6.7 | -7.9 |
C[C@H](C[C@H](C)NC(=O)C1CCC1)NCCN1C(=O)CNC1=O | C[C@H]C[C@H]C)NC=O)CCCC4))))))))NCCNC=O)CNC5=O | [C][C@H1][Branch1][P][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][N][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O] | N17C(=O)CNC1=O.C[C@@H]3C[C@@H]4C.C16CCC1.C26=O.C5C7.N24.N35 | 0.172043 | 0.119115 | 0.048 | 0.514125 | 0.000779 | 0.468189 | 0.03 | 0 | 0 | 0.01 | 0.133609 | 0.091557 | 0.158025 | 0.551351 | 0.008452 | 0.001845 | 0.354678 | 0 | 0.10687 | 0.106061 | 0 | 0.001069 | -6.9 | -6 | -7.3 | -7.5 | -7 |
Cn1ccc(CN2CC[C@](C)(NC(=O)c3ccsc3)C2)cc1=O | CncccCNCC[C@]C)NC=O)cccsc5)))))))C5))))))cc6=O | [C][N][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][C@][Branch1][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C][=C][C][Ring2][Ring1][Branch1][=O] | Cn1ccc8cc1=O.N15CC[C@@]6(C)C1.c17ccsc1.C47=O.C58.N46 | 0.278388 | 0.356348 | 0.133333 | 0.52485 | 0.016324 | 0.067259 | 0.03 | 0 | 0 | 0.01 | 0.086287 | 0.128664 | 0.210526 | 0.051081 | 0.311086 | 0.013589 | 0.370884 | 0.011026 | 0.209677 | 0.170543 | 0 | 0.136007 | -8.6 | -6.9 | -8.2 | -7.6 | -7.4 |
O=C(CCn1ccnc1)NC[C@@H]1CCC[C@H]1NC(=O)c1ccns1 | O=CCCnccnc5)))))))NC[C@@H]CCC[C@H]5NC=O)cccns5 | [O][=C][Branch1][#Branch2][C][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1] | [C@@H]18CCC[C@H]15.O=C2CC7.n17ccnc1.c16ccns1.C36=O.N24.C48.N35 | 0.2 | 0.349482 | 0.084615 | 0.531187 | 0.002669 | 0.546104 | 0.05 | 0 | 0 | 0.01 | 0.076087 | 0.08397 | 0.170862 | 0.609461 | 0.394636 | 0.013049 | 0.38046 | 0.033079 | 0.123188 | 0.098592 | 0 | 0.0679 | -7.9 | -6.8 | -7.5 | -7.2 | -7.6 |
COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)c1cc(C)cc(C)c1 | COC=O)CNC=O)[C@@H]CCCN5C=O)cccC)ccC)c6 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] | c17cc(C)cc(C)c1.[C@@H]16CCCN14.C2(=O)C5.C36=O.C47=O.CO2.N35 | 0.284644 | 0.15454 | 0.107438 | 0.513219 | 0.000218 | 0.391569 | 0 | 0 | 0 | 0 | 0.10777 | 0.100409 | 0.218009 | 0.329807 | 0.167459 | 0.009001 | 0.353308 | 0.01105 | 0.138462 | 0.137405 | 0 | 0.052415 | -8.1 | -6.7 | -8.7 | -7.3 | -7.2 |
CO[C@@H](C)CN1CC[C@@H]2CN(C(=O)CCN3CCOCC3)[C@@H]2C1 | CO[C@@H]C)CNCC[C@@H]CNC=O)CCNCCOCC6)))))))))[C@@H]4C8 | [C][O][C@@H1][Branch1][C][C][C][N][C][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Ring1][=C][C][Ring2][Ring1][C] | N16CC[C@@H]2CN4[C@@H]2C1.N17CCOCC1.C4(=O)CC7.[C@H]5(C)C6.CO5 | 0.10356 | 0.288675 | 0.022388 | 0.508484 | 0.010881 | 0.017395 | 0.02 | 0 | 0 | 0 | 0.10401 | 0.071839 | 0.197295 | 0.015072 | 0.008011 | 0.001006 | 0.346154 | 0 | 0.126866 | 0.070423 | 0 | 0.000001 | -7 | -6 | -7 | -7.1 | -7 |
CC/C=C(\C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](NCCCOC)C1 | CC/C=C\C)C=O)NC[C@@H]CF)F)F))[C@H]NCCCOC))))))C5 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@H1][Branch1][#Branch1][N][C][C][C][O][C][C][Ring1][#C] | N12C[C@@H]5[C@H]7C1.C=6(C)C2=O.C7(F)(F)F.C4CC3.CCC=6.N45.O3C | 0.173913 | 0.006688 | 0.083333 | 0.509729 | 0.004182 | 0.009865 | 0.01 | 0 | 0 | 0.01 | 0.08642 | 0.052825 | 0.216216 | 0.006874 | 0.007343 | 0.01153 | 0.348035 | 0.000078 | 0.074627 | 0.074074 | 0 | 0.003108 | -6.2 | -5.8 | -6.8 | -6.6 | -6.3 |
CN(C)C(=O)O[C@@H]1CCN(C(=O)[C@H]2COc3ccccc32)C1 | CNC)C=O)O[C@@H]CCNC=O)[C@H]COcccccc69))))))))))C5 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][S] | C6(=O)[C@H]1COc2ccccc21.[C@@H]17CCN6C1.CN5C.C45=O.O47 | 0.306513 | 0.456832 | 0.099174 | 0.511113 | 0.000313 | 0.117107 | 0.01 | 0 | 0.000001 | 0 | 0.102854 | 0.122315 | 0.251889 | 0.086113 | 0.140832 | 0.00974 | 0.350126 | 0.012766 | 0.204918 | 0.129771 | 0 | 0.118722 | -8.8 | -7 | -9 | -8.6 | -8 |
N[C@H]1CCC[C@@H](Nc2ccc(N3CCNCC3)cn2)C1 | N[C@H]CCC[C@@H]NccccNCCNCC6))))))cn6)))))))C6 | [N][C@H1][C][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=N][Ring1][N][C][Ring2][Ring1][Ring1] | N[C@H]1CCC[C@@H]6C1.c14ccc5cn1.N15CCNCC1.N46 | 0.260536 | 0.281718 | 0.101695 | 0.523583 | 0.060537 | 0.212158 | 0.19 | 0 | 0 | 0.04 | 0.08554 | 0.088041 | 0.224029 | 0.164927 | 0.122626 | 0.006635 | 0.36897 | 0.002954 | 0.107692 | 0.08209 | 0 | 0.003136 | -7.6 | -6.9 | -7.8 | -8.1 | -8.5 |
O=C(N[C@H]1CC(=O)N(C2CC2)C1)N[C@H]1COC[C@H]1O | O=CN[C@H]CC=O)NCCC3)))C5))))))N[C@H]COC[C@H]5O | [O][=C][Branch2][Ring1][Ring1][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][N][C@H1][C][O][C][C@H1][Ring1][Branch1][O] | [C@H]15CC(=O)N7C1.[C@H]16COC[C@H]1O.O=C34.C17CC1.N35.N46 | 0.134831 | 0.219971 | 0.033333 | 0.506375 | 0.00124 | 0.483801 | 0.04 | 0 | 0.000274 | 0.02 | 0.138206 | 0.065179 | 0.121212 | 0.553347 | 0.007301 | 0.000132 | 0.342967 | 0 | 0.061538 | 0.069231 | 0 | 0.010873 | -7.4 | -6.1 | -7.7 | -7.2 | -6.4 |
Cc1nnsc1CNCC1CCN(C(=O)C[C@H]2CC=CCC2)CC1 | Ccnnsc5CNCCCCNC=O)C[C@H]CC=CCC6))))))))CC6 | [C][C][N][=N][S][C][=Ring1][Branch1][C][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | C17CCN3CC1.Cc1nnsc16.[C@H]18CC=CCC1.C3(=O)C8.C46.N45.C57 | 0.184818 | 0.311472 | 0.068182 | 0.516012 | 0.012353 | 0.104077 | 0.01 | 0 | 0 | 0 | 0.087912 | 0.080312 | 0.186857 | 0.044678 | 0.140731 | 0.052933 | 0.357529 | 0.000078 | 0.115108 | 0.090909 | 0 | 0.00014 | -8.2 | -7.2 | -6.2 | -8.1 | -8.8 |
Cc1cccc(O)c1C(=O)N[C@@H](C)c1ccc(-c2nn[nH]n2)cc1 | CcccccO)c6C=O)N[C@@H]C)cccc-cnn[nH]n5)))))cc6 | [C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O] | Cc1cccc(O)c15.c16ccc7cc1.c17nn[nH]n1.C35=O.[C@@H]46C.N34 | 0.322344 | 0.4 | 0.230088 | 0.543599 | 0.000693 | 0.532265 | 0.19 | 0 | 0.000016 | 0 | 0.048348 | 0.107383 | 0.125456 | 0.577878 | 0.096795 | 0.039924 | 0.399217 | 0.006493 | 0.159091 | 0.157895 | 0 | 0.322508 | -10.2 | -8.4 | -9.5 | -9 | -9.5 |
CC(=O)Nc1ccc(O)c(C(=O)N2CCCC[C@@H]2CC(C)C)c1 | CC=O)NccccO)cC=O)NCCCC[C@@H]6CCC)C))))))))))c6 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1] | c15ccc(O)c6c1.N14CCCC[C@@H]17.C7C(C)C.CC3=O.C46=O.N35 | 0.401606 | 0.145777 | 0.107438 | 0.518588 | 0.000492 | 0.316411 | 0.01 | 0 | 0 | 0 | 0.13525 | 0.110494 | 0.274415 | 0.108319 | 0.171836 | 0.110611 | 0.361423 | 0.000037 | 0.165354 | 0.146154 | 0 | 0.002637 | -7.9 | -7.4 | -6.1 | -8.1 | -8.1 |
CCNC(=O)c1cccc(NC(=O)C(C)(C)N2CCCCC2)c1 | CCNC=O)cccccNC=O)CC)C)NCCCCC6)))))))))c6 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c18cccc7c1.C4(=O)C6(C)C.N16CCCCC1.C38=O.CC5.N35.N47 | 0.318182 | 0.149564 | 0.115702 | 0.517533 | 0.006032 | 0.161589 | 0.01 | 0 | 0 | 0.01 | 0.080566 | 0.112765 | 0.210196 | 0.082048 | 0.153416 | 0.045686 | 0.359827 | 0.001081 | 0.18254 | 0.119403 | 0 | 0.000968 | -8 | -6.9 | -6.7 | -8.4 | -8.4 |
C[C@H](CNC(=O)c1cn2cccnc2n1)NC[C@@H](O)Cn1cccn1 | C[C@H]CNC=O)ccncccnc6n9))))))))))))NC[C@@H]O)Cncccn5 | [C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][C][C@@H1][Branch1][C][O][C][N][C][=C][C][=N][Ring1][Branch1] | c17cn2cccnc2n1.C6[C@@H](O)C8.n18cccn1.C[C@@H]4C5.C37=O.N35.N46 | 0.291667 | 0.334575 | 0.1 | 0.54156 | 0.01274 | 0.535725 | 0.02 | 0 | 0 | 0.02 | 0.03553 | 0.079792 | 0.165913 | 0.711901 | 0.116334 | 0.000772 | 0.396135 | 0 | 0.121429 | 0.07483 | 0 | 0.040074 | -7.2 | -6.3 | -7.4 | -6.5 | -8.3 |
CCC(=O)NCC(=O)NC[C@H]1CN(C(=O)CNC(C)=O)C[C@H]1O | CCC=O)NCC=O)NC[C@H]CNC=O)CNCC)=O)))))C[C@H]5O | [C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][C][C@H1][Ring1][N][O] | [C@H]19CN4C[C@H]1O.CCC2=O.C6C3=O.C4(=O)C8.C5(C)=O.N26.N37.C79.N58 | 0.152778 | 0.00613 | 0.031008 | 0.508905 | 0.002098 | 0.492066 | 0.01 | 0 | 0 | 0 | 0.08802 | 0.055045 | 0.154452 | 0.604275 | 0.008154 | 0.000009 | 0.346789 | 0 | 0.065217 | 0.072464 | 0 | 0.002641 | -7.9 | -6.2 | -6.7 | -7.1 | -7.5 |
COc1ccc2c(C(=O)N3CCc4cc(C#N)ccc4C3)n[nH]c2c1 | COcccccC=O)NCCcccC#N))ccc6C%10)))))))))))n[nH]c5c9 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][Ring1][N][=N][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | N15CCc2cc(C#N)ccc2C1.c16ccc2c7n[nH]c2c1.C57=O.CO6 | 0.274914 | 0.140641 | 0.172131 | 0.544152 | 0.018606 | 0.498581 | 0.09 | 0 | 0.000005 | 0 | 0.051034 | 0.142214 | 0.20423 | 0.361844 | 0.09534 | 0.056046 | 0.400051 | 0.066702 | 0.180451 | 0.179104 | 0 | 0.427495 | -9.9 | -8.4 | -9.1 | -8.9 | -9.4 |
O=S(=O)(O)c1ccc(CO[C@@H]2CCc3ccccc32)cc1 | O=S=O)O)ccccCO[C@@H]CCcccccc69)))))))))))cc6 | [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch1][S][C][O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][P] | O=S(=O)(O)c1ccc5cc1.O4[C@@H]1CCc2ccccc21.C45 | 0.2397 | 0.437384 | 0.247619 | 0.512824 | 0.005226 | 0.188165 | 0.01 | 0 | 0.000431 | 0 | 0.065597 | 0.13282 | 0.221645 | 0.077617 | 0.271607 | 0.067552 | 0.352711 | 0.001395 | 0.25 | 0.196721 | 0 | 0.102853 | -8.7 | -7.1 | -9.3 | -8.5 | -9.1 |
COc1ccc(OC)c(CCC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)c1 | COccccOC))cCCC=O)N[C@H]C[C@@H]C[C@@H]3C6))))))))))c6 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15ccc6c8c1.[C@H]17C[C@@H]2C[C@@H]2C1.C8CC4=O.CO5.O6C.N47 | 0.257576 | 0.401269 | 0.091667 | 0.515498 | 0.003226 | 0.028949 | 0.01 | 0 | 0 | 0 | 0.105409 | 0.109435 | 0.303523 | 0.017484 | 0.142062 | 0.028412 | 0.356753 | 0.00035 | 0.132813 | 0.149606 | 0 | 0.03478 | -7.8 | -6.4 | -6.1 | -7.5 | -7.7 |
O=C(NCC1CN(C(=O)[C@@H]2C[C@@H]3C[C@@H]3C2)C1)[C@@H]1CCC(F)(F)C1 | O=CNCCCNC=O)[C@@H]C[C@@H]C[C@@H]3C6)))))))C4))))))[C@@H]CCCF)F)C5 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][N][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] | [C@@H]17CCC(F)(F)C1.[C@@H]18C[C@@H]2C[C@@H]2C1.C19CN5C1.O=C47.C58=O.N46.C69 | 0.091503 | 0.090225 | 0.038462 | 0.508065 | 0.004492 | 0.029563 | 0.04 | 0 | 0 | 0.01 | 0.094118 | 0.043959 | 0.110599 | 0.021071 | 0.007638 | 0.013037 | 0.345521 | 0.001943 | 0.056738 | 0.056338 | 0 | 0.008605 | -8.5 | -6.4 | -8.9 | -8.1 | -9 |
Cc1c(F)cccc1-n1cc(CNC(=O)N(C)C)nn1 | CccF)cccc6-nccCNC=O)NC)C)))))nn5 | [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=C][Branch1][N][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=N][Ring1][N] | Cc1c6cccc1F.n16cc5nn1.C23=O.N3(C)C.C45.N24 | 0.292683 | 0.150849 | 0.145455 | 0.539138 | 0.000158 | 0.140945 | 0.01 | 0 | 0.004853 | 0 | 0.048416 | 0.093216 | 0.113051 | 0.123881 | 0.27735 | 0.010526 | 0.392475 | 0.044142 | 0.166667 | 0.137097 | 0 | 0.042449 | -8 | -6.8 | -7.8 | -7.9 | -8.1 |
N#Cc1ccc(C(=O)N2CC[C@H](COc3ccccc3)C2)s1 | N#CccccC=O)NCC[C@H]COcccccc6))))))))C5))))))s5 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][S][Ring2][Ring1][Ring2] | N#Cc1ccc7s1.N14CC[C@H]8C1.c16ccccc1.C47=O.C58.O56 | 0.229391 | 0.394636 | 0.134454 | 0.5172 | 0.000346 | 0.061924 | 0 | 0 | 0.0002 | 0.01 | 0.068005 | 0.117839 | 0.214945 | 0.028006 | 0.297842 | 0.059705 | 0.359324 | 0.000271 | 0.211382 | 0.162791 | 0 | 0.308365 | -8.3 | -6.9 | -7.9 | -7.6 | -7.9 |
CC(=O)N1CCC([C@H]2CCN(Cc3cc(C)cc(C)c3)C2)CC1 | CC=O)NCCC[C@H]CCNCcccC)ccC)c6)))))))C5)))))CC6 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C@H1][C][C][N][Branch1][S][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C][C][C][Ring2][Ring1][Ring2] | N14CCC([C@H]2CCN5C2)CC1.c16cc(C)cc(C)c1.CC4=O.C56 | 0.296296 | 0.343672 | 0.096774 | 0.511459 | 0.04583 | 0.000396 | 0 | 0 | 0 | 0 | 0.119048 | 0.105651 | 0.278757 | 0.000223 | 0.143681 | 0.028216 | 0.350649 | 0 | 0.171875 | 0.126866 | 0 | 0.000011 | -9.9 | -7.3 | -9.3 | -8.6 | -8.8 |
Cc1nonc1CC(=O)N1CCCO[C@@H](CNCC(N)=O)C1 | Ccnonc5CC=O)NCCCO[C@@H]CNCCN)=O)))))C7 | [C][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][O][C@@H1][Branch1][=Branch2][C][N][C][C][Branch1][C][N][=O][C][Ring1][=N] | N12CCCO[C@@H]5C1.Cc1nonc16.C6C2=O.C4C(N)=O.C35.N34 | 0.184397 | 0.12795 | 0.072581 | 0.524935 | 0.001669 | 0.49644 | 0.03 | 0 | 0.000001 | 0.01 | 0.069606 | 0.081851 | 0.170692 | 0.686132 | 0.145544 | 0.000095 | 0.371014 | 0 | 0.097015 | 0.088235 | 0 | 0.013846 | -7.7 | -6.8 | -7.3 | -7.9 | -7 |
CN1CCC(CC(=O)NCCN(CCO)C(=O)C(N)=O)CC1 | CNCCCCC=O)NCCNCCO)))C=O)CN)=O)))))))))CC6 | [C][N][C][C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C][Ring2][Ring1][Branch1] | CN1CCC7CC1.C3(=O)C(N)=O.C7C2=O.C4C5.N356.C6CO.N24 | 0.125 | 0.00593 | 0.039683 | 0.510195 | 0.001893 | 0.541329 | 0 | 0 | 0 | 0 | 0.091822 | 0.07234 | 0.151735 | 0.645497 | 0.008452 | 0.000035 | 0.348739 | 0 | 0.124031 | 0.065693 | 0 | 0.000513 | -6.7 | -5.5 | -5.4 | -6.3 | -7.2 |
COc1cc(CN[C@H]2CCC(=O)NC23CCC3)cc2ccccc12 | COcccCN[C@H]CCC=O)NC6CCC4)))))))))))ccccccc%106 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][C][C][Ring1][Ring2][=C][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c14cc7cc2ccccc12.[C@H]16CCC(=O)NC12CCC2.CO4.C57.N56 | 0.266667 | 0.154955 | 0.129032 | 0.519789 | 0.007787 | 0.047435 | 0.02 | 0 | 0 | 0.03 | 0.090807 | 0.145656 | 0.318218 | 0.020306 | 0.319941 | 0.059383 | 0.363237 | 0.000021 | 0.193798 | 0.183206 | 0 | 0.016671 | -9.6 | -7.3 | -9.4 | -9.6 | -9.3 |
C[C@H]1CN(C(=O)CC(=O)N(C)C)CC[C@@H]1NC(=O)Cn1nccn1 | C[C@H]CNC=O)CC=O)NC)C)))))CC[C@@H]6NC=O)Cnnccn5 | [C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C@@H1][Ring1][=C][N][C][=Branch1][C][=O][C][N][N][=C][C][=N][Ring1][Branch1] | C[C@H]1CN2CC[C@@H]15.C2(=O)CC3=O.n16nccn1.C4(=O)C6.N3(C)C.N45 | 0.161616 | 0.121192 | 0.053846 | 0.517835 | 0.001529 | 0.501309 | 0.04 | 0 | 0 | 0.02 | 0.110959 | 0.083035 | 0.164009 | 0.665013 | 0.160904 | 0.00025 | 0.360284 | 0 | 0.135338 | 0.085714 | 0 | 0.004409 | -7.6 | -6.4 | -7.8 | -6.7 | -8 |
C#CCN(C(=O)NCCOC(C)(C)CC)C1CCCCC1 | C#CCNC=O)NCCOCC)C)CC))))))))CCCCCC6 | [C][#C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] | C18CCCCC1.C5(C)(C)CC.C#CC6.N268.C23=O.C7C4.N37.O45 | 0.143369 | 0.00623 | 0.02381 | 0.50418 | 0.001181 | 0.009596 | 0.03 | 0 | 0 | 0 | 0.115385 | 0.051201 | 0.208014 | 0.004735 | 0.008757 | 0.037944 | 0.33965 | 0 | 0.083333 | 0.074627 | 0 | 0.000013 | -6.2 | -5.2 | -5.2 | -6.4 | -7.1 |
CC(C)(C)N1CC[C@H](NCC[C@@H]2CCCN(C(=O)CC3CC3)C2)C1=O | CCC)C)NCC[C@H]NCC[C@@H]CCCNC=O)CCCC3)))))C6)))))))))C5=O | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][C@H1][Branch2][Ring1][Branch2][N][C][C][C@@H1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][Ring1][N][C][Ring2][Ring1][Ring2][=O] | N17CC[C@H]6C1=O.[C@@H]18CCCN4C1.CC7(C)C.C4(=O)C9.C5C8.C19CC1.N56 | 0.171617 | 0.299253 | 0.044776 | 0.505004 | 0.005084 | 0.053022 | 0.02 | 0 | 0 | 0.01 | 0.126437 | 0.084282 | 0.174427 | 0.027305 | 0.008121 | 0.02534 | 0.340895 | 0 | 0.115942 | 0.083916 | 0 | 0 | -8.3 | -5.4 | -7.8 | -7.5 | -8.6 |
O=C(C[C@H]1CCCC(=O)N1)NCc1ccccc1Oc1ccccc1 | O=CC[C@H]CCCC=O)N6)))))))NCcccccc6Occcccc6 | [O][=C][Branch1][=N][C][C@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C@H]16CCCC(=O)N1.c17ccccc13.c14ccccc1.O=C2C6.N25.C57.O34 | 0.24 | 0.425561 | 0.152 | 0.532122 | 0.00149 | 0.281191 | 0.01 | 0 | 0 | 0.02 | 0.066234 | 0.128091 | 0.19469 | 0.112724 | 0.328165 | 0.08608 | 0.381873 | 0.000809 | 0.19697 | 0.177778 | 0 | 0.062829 | -9.1 | -8 | -9.4 | -8.4 | -9.6 |
C=CCc1cc(CN2CCC[C@H](COCC)C2)c(O)c(OC)c1 | C=CCcccCNCCC[C@H]COCC))))C6)))))))cO)cOC))c6 | [C][=C][C][C][=C][C][Branch1][S][C][N][C][C][C][C@H1][Branch1][Branch1][C][O][C][C][C][Ring1][#Branch2][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c18cc5c(O)c9c1.N16CCC[C@H]7C1.C=CC8.C69.C37.O34.C4C.O5C | 0.333333 | 0.144587 | 0.070866 | 0.523805 | 0.049998 | 0.012904 | 0 | 0 | 0 | 0.03 | 0.093023 | 0.096372 | 0.302577 | 0.005251 | 0.139045 | 0.057132 | 0.369305 | 0 | 0.145038 | 0.135338 | 0 | 0.000041 | -7.7 | -6.3 | -7.1 | -6.9 | -7.2 |
Cc1nc(C(=O)N2CCCC[C@@H]2CNCc2nccs2)c(C)o1 | CcncC=O)NCCCC[C@@H]6CNCcnccs5)))))))))))))))cC)o5 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][=N][C][=C][S][Ring1][Branch1][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | Cc1nc6c(C)o1.N13CCCC[C@@H]17.c18nccs1.C36=O.C47.N45.C58 | 0.29304 | 0.342327 | 0.087302 | 0.524581 | 0.003483 | 0.299161 | 0.01 | 0 | 0 | 0 | 0.091239 | 0.094539 | 0.174713 | 0.191024 | 0.388922 | 0.045624 | 0.370478 | 0.045247 | 0.135338 | 0.134328 | 0 | 0.054941 | -7.9 | -6.7 | -7.5 | -7.6 | -6.5 |
Cc1cc(C(=O)N[C@H](C)[C@H]2CN(C(=O)Cn3ncnn3)CCO2)on1 | CcccC=O)N[C@H]C)[C@H]CNC=O)Cnncnn5)))))))CCO6)))))))))on5 | [C][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C][C][O][Ring1][=C][O][N][=Ring2][Ring1][Branch2] | [C@H]19CN5CCO1.Cc1cc7on1.n18ncnn1.C5(=O)C8.C47=O.[C@H]69C.N46 | 0.19802 | 0.33583 | 0.083969 | 0.535612 | 0.001002 | 0.479968 | 0.04 | 0 | 0.000002 | 0.02 | 0.086957 | 0.092737 | 0.170644 | 0.69104 | 0.368782 | 0.000211 | 0.387147 | 0 | 0.114286 | 0.097902 | 0 | 0.02715 | -8.5 | -7.1 | -5.8 | -8 | -7.1 |
CC(=O)N1CC[C@](C)(C(=O)N2CC(NC(=O)Cn3ncnn3)C2)C1 | CC=O)NCC[C@]C)C=O)NCCNC=O)Cnncnn5))))))))C4)))))C5 | [C][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C][Ring1][=N][C][Ring2][Ring1][Branch1] | N14CC[C@@]8(C)C1.N15CC7C1.n19ncnn1.C6(=O)C9.CC4=O.C58=O.N67 | 0.132013 | 0.288675 | 0.045802 | 0.526579 | 0.001902 | 0.492833 | 0.01 | 0 | 0 | 0.04 | 0.089058 | 0.073047 | 0.144144 | 0.638943 | 0.152099 | 0.000041 | 0.373497 | 0 | 0.094203 | 0.085714 | 0 | 0.014306 | -8.3 | -6.6 | -7.9 | -7.5 | -7.2 |
N#Cc1ccc(N2[C@@H]3CC[C@H]2[C@@H](NC(=O)Cn2cnnn2)C3)cn1 | N#CccccN[C@@H]CC[C@H]5[C@@H]NC=O)Cncnnn5))))))))C6)))))))cn6 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][N][C@@H1][C][C][C@H1][Ring1][Branch1][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][#C][C][=N][Ring2][Ring1][=Branch1] | N#Cc1ccc5cn1.N15[C@@H]2CC[C@H]1[C@@H]6C2.n17cnnn1.C4(=O)C7.N46 | 0.2 | 0.114584 | 0.101563 | 0.5333 | 0.001565 | 0.522963 | 0.04 | 0 | 0.000054 | 0.01 | 0.087228 | 0.090378 | 0.1935 | 0.71436 | 0.357771 | 0.000988 | 0.383653 | 0 | 0.107143 | 0.090909 | 0 | 0.049374 | -8.2 | -6.8 | -5.9 | -7.6 | -7.3 |
Cc1cnc(CN[C@H]2C[C@H](NC(=O)C3CC(=O)NC(=O)C3)C2)s1 | CccncCN[C@H]C[C@H]NC=O)CCC=O)NC=O)C6))))))))C4))))))s5 | [C][C][=C][N][=C][Branch2][Ring1][#C][C][N][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][#C][S][Ring2][Ring1][=Branch1] | C18CC(=O)NC(=O)C1.Cc1cnc9s1.[C@H]16C[C@H]7C1.C48=O.C59.N56.N47 | 0.212766 | 0.345033 | 0.08 | 0.52047 | 0.00161 | 0.471528 | 0.02 | 0 | 0.000002 | 0.05 | 0.100419 | 0.097708 | 0.12178 | 0.68372 | 0.134894 | 0.001956 | 0.364265 | 0.000001 | 0.103704 | 0.136364 | 0 | 0.082553 | -8.4 | -6.8 | -8.5 | -7.4 | -7.7 |
C[C@H](c1ccc(F)cc1)N1CCC(n2cnnc2O)CC1 | C[C@H]ccccF)cc6))))))NCCCncnnc5O))))))CC6 | [C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][=Branch2][N][C][=N][N][=C][Ring1][Branch1][O][C][C][Ring1][N] | c14ccc(F)cc1.N13CCC5CC1.n15cnnc1O.C[C@@H]34 | 0.333333 | 0.295468 | 0.13913 | 0.529199 | 0.159618 | 0.068433 | 0.02 | 0 | 0.000029 | 0.01 | 0.103951 | 0.11516 | 0.236728 | 0.037817 | 0.317554 | 0.032506 | 0.377456 | 0.009643 | 0.169355 | 0.131783 | 0 | 0.121394 | -8.3 | -7 | -8.5 | -8.8 | -7.8 |
Cc1[nH]c(C(=O)N[C@@H](C)[C@@H]2CN(C)CCN2C)c(C)c1C=O | Cc[nH]cC=O)N[C@@H]C)[C@@H]CNC)CCN6C))))))))))cC)c5C=O | [C][C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=C][Branch1][C][C][C][=Ring2][Ring1][Ring1][C][=O] | Cc1[nH]c5c(C)c1C=O.[C@@H]16CN(C)CCN1C.C35=O.[C@@H]46C.N34 | 0.207407 | 0.124621 | 0.07438 | 0.528797 | 0.068644 | 0.236833 | 0.03 | 0 | 0 | 0.01 | 0.113924 | 0.116621 | 0.173365 | 0.193826 | 0.132862 | 0.004314 | 0.376848 | 0.00019 | 0.16129 | 0.132813 | 0 | 0.001696 | -8 | -7.2 | -8.2 | -8 | -7.5 |
C[C@H](NC(=O)c1ccns1)C1CN(C(=O)C2(C(F)(F)F)CC2)C1 | C[C@H]NC=O)cccns5)))))))CCNC=O)CCF)F)F))CC3))))C4 | [C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1][C][Ring1][=N] | c16ccns1.C18CN4C1.C179CC1.C9(F)(F)F.C[C@H]58.C36=O.C47=O.N35 | 0.202899 | 0.308607 | 0.137931 | 0.517825 | 0.008342 | 0.137767 | 0.06 | 0 | 0.001813 | 0.01 | 0.096803 | 0.072831 | 0.17094 | 0.099802 | 0.136627 | 0.013024 | 0.360269 | 0.14409 | 0.097744 | 0.097015 | 0 | 0.080177 | -7.9 | -6.9 | -7.6 | -7.1 | -8 |
NC(=O)C(=O)N1CC[C@H](CNC(=O)[C@H]2CCCNC2=O)C1 | NC=O)C=O)NCC[C@H]CNC=O)[C@H]CCCNC6=O))))))))))C5 | [N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][Ring1][S] | [C@H]16CCCNC1=O.N13CC[C@H]7C1.NC(=O)C3=O.C46=O.C57.N45 | 0.097222 | 0.10957 | 0.040323 | 0.508331 | 0.001762 | 0.488904 | 0.05 | 0 | 0.000014 | 0 | 0.094132 | 0.069526 | 0.116223 | 0.608372 | 0.008305 | 0.000022 | 0.345923 | 0 | 0.075188 | 0.074627 | 0 | 0.018589 | -7.4 | -7.6 | -7.9 | -7.6 | -8.5 |
O=C(CC1=CCCCC1)NCCc1ccc2c(c1)OCO2 | O=CCC=CCCCC6)))))))NCCcccccc6)OCO5 | [O][=C][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | O=C3CC1=CCCCC1.c15ccc2c(c1)OCO2.C4C5.N34 | 0.269663 | 0.360668 | 0.099174 | 0.521092 | 0.000929 | 0.027734 | 0.01 | 0 | 0 | 0 | 0.04452 | 0.148287 | 0.226348 | 0.014232 | 0.126182 | 0.044481 | 0.365206 | 0.000093 | 0.139535 | 0.147287 | 0 | 0.103548 | -8.4 | -7.1 | -8.5 | -8 | -8.4 |
O=C(N[C@@H]1CC[C@H](CNCc2nc(O)n[nH]2)C1)C1CS(=O)(=O)C1 | O=CN[C@@H]CC[C@H]CNCcncO)n[nH]5))))))))C5))))))CCS=O)=O)C4 | [O][=C][Branch2][Ring1][Branch2][N][C@@H1][C][C][C@H1][Branch1][=C][C][N][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][C][Ring1][=C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1] | [C@@H]16CC[C@H]9C1.c18nc(O)n[nH]1.C17CS(=O)(=O)C1.O=C37.N36.C49.N45.C58 | 0.196491 | 0.276289 | 0.038462 | 0.269506 | 0.002119 | 0.487759 | 0.09 | 0 | 0.000001 | 0.01 | 0.099029 | 0.068613 | 0.115265 | 0.658787 | 0.153416 | 0.000165 | 0.362809 | 0 | 0.071942 | 0.086957 | 0 | 0.01144 | -8.4 | -7.2 | -8.5 | -7.6 | -8.4 |
Cc1nonc1CC(=O)N[C@H]1CCN(C(=O)CS(C)(=O)=O)[C@H]1C | Ccnonc5CC=O)N[C@H]CCNC=O)CSC)=O)=O))))[C@H]5C | [C][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][Branch1][C][C][=Branch1][C][=O][=O][C@H1][Ring1][N][C] | [C@H]14CCN3[C@H]1C.C3(=O)CS(C)(=O)=O.Cc1nonc15.C5C2=O.N24 | 0.168421 | 0.12795 | 0.090164 | 0.274949 | 0.000579 | 0.43634 | 0.01 | 0 | 0.000004 | 0.01 | 0.109756 | 0.086495 | 0.16396 | 0.669615 | 0.150186 | 0.000225 | 0.371034 | 0 | 0.122137 | 0.104478 | 0 | 0.018726 | -8 | -6.1 | -8.2 | -7 | -7.1 |
Cc1c[nH]c(C(=O)NC2(C)CCN(C(=O)[C@H]3CCOC3)CC2)n1 | Ccc[nH]cC=O)NCC)CCNC=O)[C@H]CCOC5))))))CC6))))))))n5 | [C][C][=C][NH1][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][=Branch1] | C16(C)CCN5CC1.Cc1c[nH]c7n1.[C@H]18CCOC1.C47=O.C58=O.N46 | 0.148148 | 0.330719 | 0.070866 | 0.518937 | 0.002094 | 0.538228 | 0.07 | 0 | 0 | 0.06 | 0.108511 | 0.084949 | 0.206842 | 0.530803 | 0.139045 | 0.005855 | 0.361949 | 0.000584 | 0.102941 | 0.118519 | 0 | 0.009164 | -8.3 | -7 | -8.4 | -7.1 | -8.1 |
CC(=O)N1CC[C@]2(NC(=O)[C@@H]3CNC(=O)N3)CCC[C@@H]12 | CC=O)NCC[C@]NC=O)[C@@H]CNC=O)N5)))))))CCC[C@@H]85 | [C][C][=Branch1][C][=O][N][C][C][C@][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][C@@H1][Ring1][P][Ring1][=C] | N14CC[C@]26CCC[C@@H]12.[C@@H]17CNC(=O)N1.CC4=O.C57=O.N56 | 0.114695 | 0.285133 | 0.040984 | 0.508223 | 0.001624 | 0.488435 | 0 | 0 | 0.000025 | 0 | 0.1155 | 0.074128 | 0.183074 | 0.545864 | 0.007682 | 0.00037 | 0.345759 | 0 | 0.076336 | 0.083969 | 0 | 0.023339 | -7.4 | -6.5 | -8 | -7.7 | -6.8 |
COCCC(=O)NC[C@@H]1COCCN1C(=O)c1nc[nH]n1 | COCCC=O)NC[C@@H]COCCN6C=O)cnc[nH]n5 | [C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1] | [C@@H]17COCCN13.C4CC2=O.c16nc[nH]n1.C36=O.CO4.N25.C57 | 0.125 | 0.138465 | 0.056452 | 0.52205 | 0.001548 | 0.47487 | 0.05 | 0 | 0.000078 | 0 | 0.071283 | 0.0828 | 0.195781 | 0.671977 | 0.142062 | 0.000137 | 0.366654 | 0 | 0.090226 | 0.097744 | 0 | 0.014528 | -6.7 | -5.8 | -6.3 | -6.4 | -6.6 |
CCCN(CCC)C(=O)NC[C@H](c1ccco1)N(C)C | CCCNCCC)))C=O)NC[C@H]cccco5)))))NC)C | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C] | c18ccco1.C6[C@@H]78.CCC4.N245.C5CC.C23=O.N7(C)C.N36 | 0.235294 | 0.007042 | 0.058824 | 0.507662 | 0.009446 | 0.031023 | 0 | 0 | 0 | 0.01 | 0.056254 | 0.072951 | 0.167521 | 0.018607 | 0.130065 | 0.032924 | 0.344911 | 0.000071 | 0.12 | 0.101563 | 0 | 0.000702 | -6 | -6.1 | -6.3 | -5.8 | -6.2 |
C[C@@H]1CN(C(=O)N[C@H]2CC(C)(C)c3ccccc32)[C@@H](C)CO1 | C[C@@H]CNC=O)N[C@H]CCC)C)cccccc69)))))))))))[C@@H]C)CO6 | [C][C@@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C@@H1][Branch1][C][C][C][O][Ring2][Ring1][Branch1] | N5[C@H]1CC(C)(C)c2ccccc21.C[C@@H]1CN4[C@@H](C)CO1.C45=O | 0.349206 | 0.423659 | 0.090909 | 0.508531 | 0.001747 | 0.011604 | 0.01 | 0 | 0 | 0.01 | 0.138675 | 0.106919 | 0.250825 | 0.005358 | 0.126715 | 0.044128 | 0.346224 | 0 | 0.15873 | 0.148438 | 0 | 0.003141 | -9.1 | -6.6 | -9.4 | -8.3 | -9.6 |
CCN(C)CCC(=O)N1CCC[C@H](CN(C)CCn2cncn2)C1 | CCNC)CCC=O)NCCC[C@H]CNC)CCncncn5)))))))))C6 | [C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][N][Branch1][C][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][S] | N13CCC[C@H]9C1.C5CC3=O.n18cncn1.N45C.N67C.C7C8.CC4.C69 | 0.12945 | 0.120264 | 0.045113 | 0.527253 | 0.042158 | 0.088681 | 0.04 | 0 | 0 | 0 | 0.09588 | 0.075536 | 0.188708 | 0.069312 | 0.141889 | 0.003316 | 0.374516 | 0 | 0.141791 | 0.076923 | 0 | 0 | -6.8 | -5.6 | -7.2 | -6.8 | -7.6 |
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