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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1ccc(NC[C@H]2CC[C@@H](NC(=O)C(C)(C)C(F)(F)F)C2)nn1 | CccccNC[C@H]CC[C@@H]NC=O)CC)C)CF)F)F)))))C5)))))))nn6 | [C][C][=C][C][=C][Branch2][Ring1][P][N][C][C@H1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C][N][=N][Ring2][Ring1][#Branch1] | C3(=O)C(C)(C)C(F)(F)F.Cc1ccc5nn1.[C@H]17CC[C@@H]6C1.N45.C47.N36 | 0.243728 | 0.12643 | 0.142857 | 0.521768 | 0.005665 | 0.212288 | 0.03 | 0 | 0 | 0.01 | 0.125608 | 0.081713 | 0.193146 | 0.099191 | 0.134331 | 0.045492 | 0.366227 | 0.002392 | 0.102941 | 0.110294 | 0 | 0.021126 | -7.9 | -7.2 | -6.2 | -7.7 | -8.2 |
Cc1ccc(C(=O)NC2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)cc1C | CccccC=O)NCCCNC=O)[C@@H]C[C@H]3C)))))CC6))))))))cc6C | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc8cc1C.C16CCN5CC1.[C@@H]17C[C@H]1C.C48=O.C57=O.N46 | 0.321839 | 0.396264 | 0.116667 | 0.52134 | 0.00277 | 0.04072 | 0.02 | 0 | 0 | 0.01 | 0.141661 | 0.115385 | 0.280169 | 0.019161 | 0.163045 | 0.036371 | 0.36558 | 0.000095 | 0.165354 | 0.137405 | 0 | 0.002713 | -9.5 | -6.5 | -8.8 | -7.6 | -8.4 |
COc1cccc(CN[C@@H]2CCN(C(=O)[C@H](C)n3cccn3)C2)n1 | COcccccCN[C@@H]CCNC=O)[C@H]C)ncccn5)))))))C5)))))))n6 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=C][=N][Ring2][Ring1][=Branch1] | c15cccc9n1.[C@@H]17CCN4C1.C4(=O)[C@@H]8C.n18cccn1.CO5.C69.N67 | 0.266667 | 0.38679 | 0.111111 | 0.527093 | 0.004746 | 0.341738 | 0.08 | 0 | 0 | 0.02 | 0.101124 | 0.114816 | 0.235481 | 0.285135 | 0.371768 | 0.008898 | 0.374275 | 0.011508 | 0.166667 | 0.115108 | 0 | 0.03216 | -8.1 | -6.3 | -6 | -7.6 | -7.9 |
CCc1nnc(C)cc1C(=O)N1C[C@@H]2C[C@H]1CN2C[C@@H](C)O | CCcnncC)cc6C=O)NC[C@@H]C[C@H]5CN5C[C@@H]C)O | [C][C][C][=N][N][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C@@H1][Branch1][C][C][O] | c16nnc(C)cc15.N13C[C@@H]2C[C@H]1CN24.C4[C@@H](C)O.C35=O.CC6 | 0.254682 | 0.349215 | 0.081967 | 0.520816 | 0.012165 | 0.271682 | 0.01 | 0 | 0 | 0 | 0.130744 | 0.099015 | 0.250627 | 0.207961 | 0.150849 | 0.003423 | 0.364789 | 0.000101 | 0.123077 | 0.113636 | 0 | 0.014077 | -7.9 | -6.1 | -7.4 | -7.8 | -6.7 |
C[C@@H]1CCCN([C@@H](C)CNC(=O)C(=O)Nc2cscc2Cl)C1 | C[C@@H]CCCN[C@@H]C)CNC=O)C=O)Nccscc5Cl))))))))))))C6 | [C][C@@H1][C][C][C][N][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][S][C][=C][Ring1][Branch1][Cl][C][Ring2][Ring1][Branch1] | C[C@@H]1CCCN5C1.c17cscc1Cl.C3(=O)C4=O.[C@H]5(C)C6.N36.N47 | 0.18638 | 0.137891 | 0.064516 | 0.516392 | 0.034874 | 0.138005 | 0.02 | 0 | 0 | 0.02 | 0.124383 | 0.077328 | 0.161031 | 0.082097 | 0.155457 | 0.04068 | 0.358104 | 0.01412 | 0.123077 | 0.097015 | 0 | 0.035578 | -7.2 | -6.4 | -6 | -6.9 | -7 |
CNC(=O)CNCc1cn(C2CN(C(=O)c3cn[nH]c3)C2)nn1 | CNC=O)CNCccnCCNC=O)ccn[nH]c5))))))C4))))nn5 | [C][N][C][=Branch1][C][=O][C][N][C][C][=C][N][Branch2][Ring1][Ring2][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][O][N][=N][Ring1][S] | c19cn%10nn1.C1%10CN5C1.c18cn[nH]c1.C4(=O)C6.C58=O.CN4.N67.C79 | 0.22695 | 0.356348 | 0.079365 | 0.534775 | 0.007468 | 0.477497 | 0.06 | 0 | 0.000023 | 0.01 | 0.055048 | 0.086914 | 0.134902 | 0.68253 | 0.338754 | 0.000076 | 0.385882 | 0 | 0.102941 | 0.10219 | 0 | 0.01565 | -7.4 | -7 | -7.6 | -7.6 | -8.1 |
O=C(c1ccccc1-n1cccc1)N1Cc2cncnc2C1 | O=Ccccccc6-ncccc5)))))))))))NCccncnc6C9 | [O][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] | N13Cc2cncnc2C1.c14ccccc15.n15cccc1.O=C34 | 0.22695 | 0.135667 | 0.152542 | 0.532051 | 0.001853 | 0.046923 | 0.04 | 0 | 0.000956 | 0 | 0.031083 | 0.10936 | 0.111362 | 0.02925 | 0.079033 | 0.023179 | 0.381766 | 0.005489 | 0.171875 | 0.094203 | 0 | 0.155977 | -8.4 | -7.1 | -5.4 | -7.4 | -6.9 |
N#CCN1C[C@@H]2[C@H](C1)[C@H]2NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 | N#CCNC[C@@H][C@H]C5)[C@H]3NC=O)Cn[nH]ccc=O)ncnc9-6 | [N][#C][C][N][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][NH1][C][=C][C][=Branch1][C][=O][N][=C][N][=C][Ring1][#Branch2][Ring1][#Branch1] | n16[nH]cc2c(=O)ncnc1-2.N14C[C@@H]2[C@@H]5[C@@H]2C1.C3(=O)C6.N#CC4.N35 | 0.161616 | 0.116334 | 0.070313 | 0.535286 | 0.007851 | 0.49298 | 0.11 | 0 | 0.000956 | 0.02 | 0.061199 | 0.092055 | 0.134557 | 0.712069 | 0.00593 | 0.000096 | 0.386654 | 0 | 0.110294 | 0.101449 | 0 | 0.035131 | -8 | -7.1 | -8.4 | -7.4 | -8 |
COC(=O)Cc1cccc(C(=O)Nc2ccc3c(c2)ncn3C)c1 | COC=O)CcccccC=O)Ncccccc6)ncn5C)))))))))))c6 | [C][O][C][=Branch1][C][=O][C][C][=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][=C][Ring2][Ring1][Ring1] | c16ccc2c(c1)ncn2C.c18cccc7c1.C4(=O)C8.C57=O.CO4.N56 | 0.252632 | 0.445362 | 0.198276 | 0.563202 | 0.000189 | 0.348204 | 0.02 | 0 | 0.000008 | 0.01 | 0.030091 | 0.120855 | 0.108961 | 0.239799 | 0.113082 | 0.042667 | 0.428839 | 0.110123 | 0.195313 | 0.149254 | 0 | 0.456667 | -8.7 | -6.8 | -8.8 | -8.5 | -9 |
C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)Cc1nc[nH]n1 | C[C@@H]C[C@@H]NC=O)OCC)C)C)))))CN5C=O)Ccnc[nH]n5 | [C][C@@H1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][C][N][=C][NH1][N][=Ring1][Branch1] | C[C@@H]1C[C@@H]6CN14.c17nc[nH]n1.C5(C)(C)C.C4(=O)C7.C23=O.N36.O25 | 0.172043 | 0.128995 | 0.065041 | 0.51709 | 0.002897 | 0.440463 | 0.06 | 0 | 0 | 0.03 | 0.105409 | 0.077356 | 0.149562 | 0.645497 | 0.146826 | 0.004832 | 0.359159 | 0.000095 | 0.08209 | 0.106061 | 0 | 0.009841 | -7.8 | -6.6 | -7.2 | -7 | -7 |
NC(=O)NC1(C(=O)N[C@@H]2COC3(C2)CN(C(=O)c2cc[nH]n2)C3)CC1 | NC=O)NCC=O)N[C@@H]COCC5)CNC=O)ccc[nH]n5))))))C4)))))))))CC3 | [N][C][=Branch1][C][=O][N][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@@H1][C][O][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][N][C][C][Ring2][Ring1][Branch1] | [C@@H]18COC2(C1)CN6C2.c19cc[nH]n1.C17%10CC1.NC4=O.C5%10=O.C69=O.N47.N58 | 0.142395 | 0.115014 | 0.068702 | 0.515307 | 0.001384 | 0.493305 | 0.08 | 0 | 0 | 0.02 | 0.065598 | 0.073924 | 0.160116 | 0.653264 | 0.136766 | 0.000112 | 0.356464 | 0 | 0.076923 | 0.091549 | 0 | 0.032859 | -8.3 | -6.3 | -8.1 | -8 | -6.8 |
CSc1ncc(C)cc1-c1cnc(NC(C)=O)cc1C | CScnccC)cc6-ccncNCC)=O)))cc6C | [C][S][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C] | c14ncc(C)cc15.c15cnc3cc1C.C2(C)=O.CS4.N23 | 0.253968 | 0.141443 | 0.145455 | 0.552323 | 0.00057 | 0.059514 | 0.04 | 0 | 0.000627 | 0.01 | 0.048416 | 0.09356 | 0.077108 | 0.027925 | 0.242536 | 0.068664 | 0.412399 | 0.00004 | 0.138211 | 0.137097 | 0 | 0.156497 | -8 | -6.8 | -7.9 | -7 | -7.7 |
C/C=C(/C)C(=O)NCC1CCN([C@@H](C)c2nnc(C)s2)CC1 | C/C=C/C)C=O)NCCCCN[C@@H]C)cnncC)s5))))))CC6 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#C][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][=C] | C18CCN5CC1.c17nnc(C)s1.C=6(C)C3=O.[C@@H]57C.CC=6.N34.C48 | 0.202899 | 0.11353 | 0.056 | 0.518868 | 0.004075 | 0.094005 | 0 | 0 | 0 | 0 | 0.131928 | 0.071919 | 0.194305 | 0.052793 | 0.150849 | 0.041254 | 0.361845 | 0.000977 | 0.123077 | 0.097015 | 0 | 0.001768 | -7.5 | -6.7 | -7.5 | -7.2 | -8.4 |
C[C@H](NC(=O)N1CC[C@@H](Cc2cnn(C)c2)C1)[C@H]1CCCOC1 | C[C@H]NC=O)NCC[C@@H]CccnnC)c5))))))C5)))))))[C@H]CCCOC6 | [C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][N][C@H1][C][C][C][O][C][Ring1][=Branch1] | N14CC[C@@H]7C1.c18cnn(C)c1.[C@H]16CCCOC1.C[C@H]56.C34=O.N35.C78 | 0.161616 | 0.274204 | 0.053846 | 0.517951 | 0.01023 | 0.109 | 0.01 | 0 | 0 | 0.01 | 0.117065 | 0.083614 | 0.180523 | 0.078952 | 0.152099 | 0.014203 | 0.360459 | 0.001416 | 0.110294 | 0.093525 | 0 | 0.000175 | -8.2 | -6.5 | -8.3 | -7.9 | -9.5 |
CC[C@H](c1ccccc1OC)N(C)C(=O)c1cccc(C(=O)NC)c1 | CC[C@H]cccccc6OC))))))))NC)C=O)cccccC=O)NC)))c6 | [C][C][C@H1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2] | c18ccccc14.c16cccc7c1.CC[C@@H]58.N25C.C26=O.C37=O.O4C.N3C | 0.318841 | 0.175232 | 0.166667 | 0.525186 | 0.00088 | 0.110113 | 0 | 0 | 0 | 0.01 | 0.047831 | 0.122233 | 0.182456 | 0.047844 | 0.333333 | 0.074979 | 0.371392 | 0.000046 | 0.222222 | 0.148148 | 0 | 0.015983 | -8.1 | -6.5 | -8.6 | -8.3 | -7.5 |
Cc1nnc([C@@H](C)OC(=O)[C@@H]2CCCC(F)(F)C2)s1 | Ccnnc[C@@H]C)OC=O)[C@@H]CCCCF)F)C6)))))))))s5 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][S][Ring2][Ring1][C] | [C@@H]15CCCC(F)(F)C1.Cc1nnc6s1.[C@H]46C.C35=O.O34 | 0.188235 | 0.106643 | 0.069565 | 0.522831 | 0.002942 | 0.040076 | 0.01 | 0 | 0.019497 | 0 | 0.140153 | 0.059382 | 0.172043 | 0.019137 | 0.137101 | 0.054619 | 0.367834 | 0.000073 | 0.07874 | 0.104 | 0 | 0.014372 | -6.8 | -6 | -7.5 | -7.5 | -7.9 |
CCC(=O)N(C)C1CN(C(=O)[C@@H](C)Cc2ccc(C)cc2)C1 | CCC=O)NC)CCNC=O)[C@@H]C)CccccC)cc6)))))))))C4 | [C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][S] | c16ccc(C)cc1.C4(=O)[C@@H](C)C6.C15CN4C1.CCC3=O.N35C | 0.357724 | 0.161609 | 0.171171 | 0.507082 | 0.000426 | 0.010131 | 0.01 | 0 | 0 | 0.01 | 0.1 | 0.108924 | 0.254953 | 0.006742 | 0.152202 | 0.015723 | 0.344035 | 0.000023 | 0.180328 | 0.208333 | 0 | 0.003521 | -8.3 | -6.4 | -8 | -7.7 | -8.5 |
C[C@@H]1[C@@H](C)[S@+]([O-])CCN1C(=O)C(=O)NC[C@H](F)C(=O)O | C[C@@H][C@@H]C)[S@+][O-])CCN6C=O)C=O)NC[C@H]F)C=O)O | [C][C@@H1][C@@H1][Branch1][C][C][S@+1][Branch1][C][O-1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][O] | C[C@@H]1[C@@H](C)[S@+]([O-])CCN12.C4[C@H](F)C(=O)O.C2(=O)C3=O.N34 | 0.136364 | 0.005309 | 0.042373 | 0.505293 | 0.001033 | 0.454786 | 0.05 | 0 | 0.003607 | 0.03 | 0.1 | 0.053882 | 0.138047 | 0.614788 | 0.008311 | 0.000164 | 0.341332 | 0 | 0.070313 | 0.069767 | 0 | 0.005106 | -6.7 | -6 | -5.4 | -6.6 | -6.5 |
CO[C@@H]1CN(C(=O)C(N)=O)C[C@H]1NC(=O)C[C@H]1CC(C)(C)CO1 | CO[C@@H]CNC=O)CN)=O)))C[C@H]5NC=O)C[C@H]CCC)C)CO5 | [C][O][C@@H1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C@H1][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1] | [C@@H]14CN2C[C@H]15.[C@H]16CC(C)(C)CO1.C2(=O)C(N)=O.C3(=O)C6.CO4.N35 | 0.122449 | 0.123116 | 0.039063 | 0.508841 | 0.000729 | 0.484365 | 0.01 | 0 | 0 | 0.02 | 0.122847 | 0.06534 | 0.196721 | 0.624425 | 0.008375 | 0.000203 | 0.346693 | 0 | 0.080882 | 0.096296 | 0 | 0.001529 | -7.7 | -7.1 | -8.2 | -7.5 | -7.2 |
CC(C)NC[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12 | CCC)NC[C@H]CCCC[C@@H]6NC=O)[C@@H][C@H][C@@H]CC[C@@H]C5)[C@@H]76 | [C][C][Branch1][C][C][N][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][Branch2][Ring1][#Branch1] | [C@@H]18[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.[C@H]19CCCC[C@@H]17.CC5C.C48=O.N56.C69.N47 | 0.166667 | 0.084397 | 0.015152 | 0.505229 | 0.004084 | 0.008259 | 0 | 0 | 0 | 0 | 0.130744 | 0.040782 | 0.14676 | 0.004838 | 0.008772 | 0.02703 | 0.341235 | 0 | 0.057143 | 0.049296 | 0 | 0 | -8.1 | -7.2 | -6 | -7.7 | -8.1 |
COC[C@@H](OC)C(=O)N(C)[C@H]1CCN(C(=O)c2cncn2C)C1 | COC[C@@H]OC))C=O)NC)[C@H]CCNC=O)ccncn5C)))))))C5 | [C][O][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][Ring1][=N] | C5[C@@H]6C3=O.[C@H]17CCN4C1.c18cncn1C.N37C.C48=O.CO5.O6C | 0.151203 | 0.136766 | 0.063492 | 0.519697 | 0.001281 | 0.379158 | 0.1 | 0 | 0 | 0.01 | 0.114994 | 0.091375 | 0.199844 | 0.35562 | 0.144915 | 0.000798 | 0.363097 | 0 | 0.138462 | 0.103704 | 0 | 0.006474 | -6.7 | -5.5 | -6.9 | -6.7 | -6.2 |
CCc1ccccc1CCN1CC(CNC(=O)CC(C)C)C1 | CCcccccc6CCNCCCNC=O)CCC)C))))))C4 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][N] | c16ccccc17.C2(=O)CC(C)C.N13CC5C1.C7C3.CC6.C45.N24 | 0.349206 | 0.168795 | 0.090909 | 0.511169 | 0.059719 | 0.002306 | 0 | 0 | 0 | 0 | 0.104116 | 0.109109 | 0.248889 | 0.001507 | 0.141443 | 0.024667 | 0.350211 | 0 | 0.186992 | 0.130769 | 0 | 0.000017 | -7.6 | -6.6 | -5.7 | -7.5 | -8.3 |
C#C[C@H](NC(=O)[C@@H]1CCC[C@@H](O)C1)c1ccc(Cl)cc1 | C#C[C@H]NC=O)[C@@H]CCC[C@@H]O)C6))))))))ccccCl)cc6 | [C][#C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [C@@H]14CCC[C@@H](O)C1.c15ccc(Cl)cc1.C#C[C@H]35.C24=O.N23 | 0.329218 | 0.126182 | 0.094828 | 0.511779 | 0.002213 | 0.035694 | 0.02 | 0 | 0.000089 | 0 | 0.1155 | 0.083497 | 0.224599 | 0.019436 | 0.13967 | 0.032286 | 0.351132 | 0.001175 | 0.119048 | 0.11811 | 0 | 0.153956 | -8.1 | -6.8 | -7.9 | -8.1 | -8.6 |
COc1ccc2c(c1)[C@@H](NCc1c(C)nn(C)c1Cl)CCO2 | COcccccc6)[C@@H]NCccC)nnC)c5Cl))))))))CCO6 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][P][N][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Cl][C][C][O][Ring1][P] | c13ccc2c(c1)[C@@H](N4)CCO2.c15c(C)nn(C)c1Cl.CO3.C45 | 0.306513 | 0.433629 | 0.146552 | 0.553654 | 0.007666 | 0.027061 | 0.04 | 0 | 0.000002 | 0 | 0.089622 | 0.138426 | 0.267335 | 0.015704 | 0.300273 | 0.042401 | 0.41441 | 0.000164 | 0.15748 | 0.184 | 0 | 0.152442 | -8.2 | -6.9 | -7.8 | -8 | -8.2 |
Cc1ccc(/C=C\S(=O)(=O)NCCCCCC(=O)O)cc1 | Ccccc/C=C\S=O)=O)NCCCCCC=O)O)))))))))))cc6 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][\S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(/C=C\S3(=O)=O)cc1.C2CCCCC(=O)O.N23 | 0.301587 | 0.007184 | 0.194444 | 0.51084 | 0.000459 | 0.549447 | 0 | 0 | 0.000001 | 0 | 0.028989 | 0.088489 | 0.166667 | 0.366521 | 0.117816 | 0.052687 | 0.349713 | 0.043162 | 0.153226 | 0.133858 | 0 | 0.0479 | -7.2 | -6 | -5.4 | -7.2 | -7.1 |
COC[C@@H](C)N[C@@H]1CN(C(=O)Cn2cnnn2)C[C@@H]1n1ccnn1 | COC[C@@H]C)N[C@@H]CNC=O)Cncnnn5)))))))C[C@@H]5nccnn5 | [C][O][C][C@@H1][Branch1][C][C][N][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][C@@H1][Ring1][=N][N][C][=C][N][=N][Ring1][Branch1] | [C@@H]16CN3C[C@@H]18.n17cnnn1.n18ccnn1.C4[C@H]5C.C3(=O)C7.CO4.N56 | 0.171617 | 0.312641 | 0.052632 | 0.529542 | 0.009328 | 0.435717 | 0.04 | 0 | 0 | 0.01 | 0.076139 | 0.072297 | 0.164502 | 0.66986 | 0.371768 | 0.000047 | 0.377975 | 0 | 0.084507 | 0.083916 | 0 | 0.003295 | -7.3 | -6.1 | -4.8 | -7 | -6.4 |
C#CCC1(C(=O)N(CC)C2CN(C(=O)C(N)=O)C2)CCCCC1 | C#CCCC=O)NCC))CCNC=O)CN)=O)))C4))))))CCCCC6 | [C][#C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][C][C][C][C][Ring2][Ring1][Ring2] | C178CCCCC1.C16CN4C1.C4(=O)C(N)=O.C#CC8.C37=O.N356.C5C | 0.107744 | 0.113082 | 0.039063 | 0.50615 | 0.002382 | 0.481236 | 0.05 | 0 | 0 | 0.02 | 0.074859 | 0.055988 | 0.210853 | 0.433688 | 0.008154 | 0.002933 | 0.342627 | 0.000025 | 0.080882 | 0.072464 | 0 | 0.00503 | -7.4 | -6.3 | -7.8 | -6.6 | -5.9 |
CC(C)(C)N1CC[C@@H](NC(=O)NCCCc2nc[nH]n2)C1 | CCC)C)NCC[C@@H]NC=O)NCCCcnc[nH]n5)))))))))))C5 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][P] | N15CC[C@@H]7C1.c18nc[nH]n1.CC5(C)C.C6CC8.C34=O.N37.N46 | 0.173913 | 0.119598 | 0.056911 | 0.522259 | 0.051339 | 0.45982 | 0.03 | 0 | 0 | 0.03 | 0.113228 | 0.078926 | 0.130982 | 0.512146 | 0.13782 | 0.005419 | 0.366969 | 0.000378 | 0.099237 | 0.090226 | 0 | 0.000632 | -7.8 | -7.4 | -7.9 | -7.1 | -7.4 |
O=C(O)[C@H](NC(=O)[C@@]12[C@H]3[C@@H]4C[C@@H]5[C@@H]3C(=O)[C@H]1[C@H]5[C@H]42)C1CC1 | O=CO)[C@H]NC=O)[C@@][C@H][C@@H]C[C@@H][C@@H]5C=O)[C@H]8[C@H]5[C@H]8%10))))))))))))CCC3 | [O][=C][Branch1][C][O][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@@][C@H1][C@@H1][C][C@@H1][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Ring1][=Branch2][C@H1][Ring1][=Branch1][C@H1][Ring1][=Branch2][Ring1][O][C][C][C][Ring1][Ring1] | [C@@]128[C@H]3[C@@H]4C[C@@H]5[C@@H]3C(=O)[C@H]1[C@H]5[C@H]42.O=C(O)[C@H]79.C68=O.C19CC1.N67 | 0.097222 | 0 | 0.02381 | 0.503004 | 0.006226 | 0.421821 | 0.04 | 0 | 0.000166 | 0 | 0.12923 | 0.048631 | 0.134293 | 0.43235 | 0.007846 | 0.001692 | 0.337872 | 0.000016 | 0.043796 | 0.066667 | 0 | 0.070024 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 |
COc1cc(C)ccc1CN1CCN(c2ccccc2F)CC1 | COcccC)ccc6CNCCNcccccc6F)))))))CC6 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | c13cc(C)ccc16.N14CCN5CC1.c15ccccc1F.CO3.C46 | 0.275362 | 0.414887 | 0.201754 | 0.526275 | 0.366291 | 0.000063 | 0 | 0 | 0 | 0 | 0.061199 | 0.158198 | 0.236246 | 0.000052 | 0.265165 | 0.023636 | 0.373037 | 0 | 0.324561 | 0.151515 | 0 | 0.047812 | -8.2 | -7.4 | -8.7 | -7.9 | -7.8 |
COC[C@@H](O)CNCCNC(=O)[C@@H]1CCS(=O)(=O)C1 | COC[C@@H]O)CNCCNC=O)[C@@H]CCS=O)=O)C5 | [C][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | [C@@H]17CCS(=O)(=O)C1.C3[C@@H](O)C4.C5C6.C27=O.CO3.N45.N26 | 0.188235 | 0.005866 | 0.025 | 0.262129 | 0.000935 | 0.443804 | 0 | 0 | 0.000002 | 0.02 | 0.101816 | 0.052861 | 0.12973 | 0.645262 | 0.007583 | 0.00003 | 0.351661 | 0 | 0.062016 | 0.078125 | 0 | 0.001497 | -6.2 | -5.3 | -5.6 | -5.3 | -6.1 |
CCNC(=O)CN1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cc1ccc(C)nc1)C2 | CCNC=O)CN[C@@H]CC[C@H]5[C@@H]NC=O)CccccC)nc6)))))))))C6 | [C][C][N][C][=Branch1][C][=O][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Ring1][P] | N16[C@@H]2CC[C@H]1[C@@H]7C2.c18ccc(C)nc1.C3(=O)C6.C4(=O)C8.CC5.N35.N47 | 0.236111 | 0.411527 | 0.103175 | 0.518198 | 0.020244 | 0.386263 | 0.03 | 0 | 0 | 0.03 | 0.114374 | 0.099936 | 0.227947 | 0.308109 | 0.168059 | 0.004778 | 0.360832 | 0.000197 | 0.125 | 0.140741 | 0 | 0.002266 | -7.9 | -6.7 | -7.8 | -8 | -7.8 |
C[C@H]1CN(C(=O)C2CCC2)CC[C@@H]1NCc1c(F)cccc1F | C[C@H]CNC=O)CCCC4)))))CC[C@@H]6NCccF)cccc6F | [C][C@H1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][C@@H1][Ring1][N][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | C[C@H]1CN3CC[C@@H]15.c17c(F)cccc1F.C16CCC1.C36=O.N45.C47 | 0.299625 | 0.345033 | 0.106557 | 0.521543 | 0.013065 | 0.002188 | 0.02 | 0 | 0 | 0.03 | 0.106487 | 0.098272 | 0.248976 | 0.001264 | 0.144294 | 0.027294 | 0.365887 | 0 | 0.137405 | 0.102941 | 0 | 0.017821 | -8.7 | -6.8 | -8.5 | -8.5 | -8.1 |
Cc1cnc([C@@H](C)N2C[C@H](NC(=O)Cc3ccccc3)C(C)(C)C2)o1 | Cccnc[C@@H]C)NC[C@H]NC=O)Ccccccc6)))))))))CC)C)C5))))))o5 | [C][C][=C][N][=C][Branch2][Ring2][C][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][P][O][Ring2][Ring1][Branch2] | N15C[C@H]6C(C)(C)C1.Cc1cnc7o1.c18ccccc1.C4(=O)C8.[C@H]57C.N46 | 0.315412 | 0.419524 | 0.128 | 0.522145 | 0.002502 | 0.106113 | 0.02 | 0 | 0 | 0.01 | 0.104828 | 0.111825 | 0.250377 | 0.05041 | 0.332018 | 0.063413 | 0.366797 | 0.000035 | 0.174242 | 0.172932 | 0 | 0.000623 | -8.8 | -7.2 | -8.7 | -8.2 | -9.3 |
Cn1c(=O)ccn(CC(=O)NC[C@H]2C[C@H](N)C2)c1=O | Cnc=O)ccnCC=O)NC[C@H]C[C@H]N)C4))))))))c6=O | [C][N][C][=Branch1][C][=O][C][=C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][C][N][C][Ring1][Branch1][C][Ring1][P][=O] | Cn1c(=O)ccn5c1=O.[C@H]16C[C@H](N)C1.C5C3=O.N34.C46 | 0.208835 | 0.128919 | 0.089286 | 0.525444 | 0.001761 | 0.514153 | 0.05 | 0 | 0.0011 | 0 | 0.088175 | 0.107604 | 0.145778 | 0.69953 | 0.13774 | 0.000056 | 0.371782 | 0 | 0.123967 | 0.122951 | 0 | 0.019682 | -7.3 | -5.9 | -6.8 | -6.9 | -7.6 |
CC[C@@H](C(N)=O)N1CCC(NC(=O)C[C@@H](C)NC(N)=O)CC1 | CC[C@@H]CN)=O))NCCCNC=O)C[C@@H]C)NCN)=O)))))))CC6 | [C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][Branch1][C][N][=O][C][C][Ring1][S] | N14CCC6CC1.CC[C@H]4C(N)=O.C2(=O)C[C@H]5C.C3(N)=O.N26.N35 | 0.126316 | 0.005954 | 0.04 | 0.511741 | 0.005726 | 0.505214 | 0.04 | 0 | 0 | 0 | 0.113228 | 0.064631 | 0.160131 | 0.637273 | 0.009158 | 0.000344 | 0.351075 | 0 | 0.099237 | 0.066176 | 0 | 0.000177 | -7.3 | -6.2 | -7.6 | -7.1 | -6.9 |
CN(C)c1cnc(C(=O)N2CCS(=O)(=O)C[C@@H]2C2CC2)cn1 | CNC)ccncC=O)NCCS=O)=O)C[C@@H]6CCC3))))))))))cn6 | [C][N][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][Ring1] | N13CCS(=O)(=O)C[C@@H]16.c14cnc5cn1.CN4C.C35=O.C16CC1 | 0.156028 | 0.295468 | 0.07377 | 0.26778 | 0.002663 | 0.507136 | 0.01 | 0 | 0.000006 | 0.01 | 0.1125 | 0.087965 | 0.226044 | 0.500673 | 0.151521 | 0.001824 | 0.3602 | 0.000005 | 0.132813 | 0.081481 | 0 | 0.060282 | -7.2 | -6.1 | -7 | -7 | -6.5 |
CC(C)[C@@H](O)C(=O)NCC1(O)CN(C(=O)[C@@H]2COCCO2)C1 | CCC)[C@@H]O)C=O)NCCO)CNC=O)[C@@H]COCCO6)))))))C4 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][Ring1][=N] | CC(C)[C@@H](O)C3=O.C17(O)CN4C1.[C@@H]16COCCO1.C46=O.N35.C57 | 0.190476 | 0.103638 | 0.031746 | 0.508893 | 0.001046 | 0.503821 | 0.02 | 0 | 0 | 0.02 | 0.113228 | 0.057807 | 0.140351 | 0.617663 | 0.008039 | 0.000031 | 0.346771 | 0 | 0.074627 | 0.08209 | 0 | 0.001891 | -7.2 | -6.8 | -7 | -6.9 | -7 |
CC(C)[C@@H](O)C(C)(C)CNC(=O)c1cn(C2CCNCC2)nn1 | CCC)[C@@H]O)CC)C)CNC=O)ccnCCCNCC6))))))nn5 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][N][=N][Ring1][O] | CC(C)[C@@H](O)C(C)(C)C4.c15cn6nn1.C16CCNCC1.C35=O.N34 | 0.249084 | 0.107425 | 0.055118 | 0.530987 | 0.003754 | 0.464038 | 0.05 | 0 | 0 | 0.01 | 0.141661 | 0.071871 | 0.178404 | 0.593632 | 0.154088 | 0.00584 | 0.380159 | 0.000047 | 0.088235 | 0.095588 | 0 | 0.000026 | -7.8 | -6.1 | -7.5 | -7 | -7.6 |
CCn1ccc(C(=O)NC2CC(N(C)C(=O)C(C)(C)C(C)C)C2)c1C | CCncccC=O)NCCCNC)C=O)CC)C)CC)C)))))C4))))))c5C | [C][C][N][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1][C] | C4(=O)C(C)(C)C(C)C.n18ccc7c1C.C15CC6C1.C37=O.N46C.CC8.N35 | 0.22695 | 0.140162 | 0.088 | 0.524226 | 0.003369 | 0.062834 | 0.03 | 0 | 0 | 0 | 0.111033 | 0.082649 | 0.199851 | 0.026254 | 0.152754 | 0.059847 | 0.369941 | 0 | 0.119403 | 0.118519 | 0 | 0 | -7.7 | -5.5 | -7.9 | -6.9 | -7.3 |
C[S@@+]([O-])C1(CNC(=O)N2C[C@H]3C[C@H]2C(=O)O3)CC1 | C[S@@+][O-])CCNC=O)NC[C@H]C[C@H]5C=O)O5))))))))))CC3 | [C][S@@+1][Branch1][C][O-1][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][Ring1][=Branch1][C][C][Ring1][#C] | N15C[C@H]2C[C@H]1C(=O)O2.C[S@@+]([O-])C17CC1.C45=O.C67.N46 | 0.124031 | 0.260378 | 0.043478 | 0.506668 | 0.000573 | 0.420227 | 0 | 0.000001 | 0.020433 | 0 | 0.120411 | 0.075699 | 0.168067 | 0.406702 | 0.006923 | 0.00057 | 0.343409 | 0 | 0.080645 | 0.097561 | 0 | 0.004186 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 |
CC(C)[C@@H](O)C(=O)NC[C@@H](O)CN(C)C(=O)[C@@H]1CCC(=O)N1 | CCC)[C@@H]O)C=O)NC[C@@H]O)CNC)C=O)[C@@H]CCC=O)N5 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | CC(C)[C@@H](O)C2=O.[C@@H]16CCC(=O)N1.C4[C@@H](O)C5.N35C.C36=O.N24 | 0.209738 | 0.00623 | 0.032 | 0.50728 | 0.001025 | 0.500822 | 0.03 | 0 | 0 | 0 | 0.137102 | 0.063627 | 0.151004 | 0.608372 | 0.008076 | 0.000038 | 0.344334 | 0 | 0.091603 | 0.116279 | 0 | 0.001252 | -6.8 | -6.2 | -6.8 | -7.1 | -6.8 |
CN(C(=O)c1cocn1)C1CC(NC(=O)CC(C2CC2)C2CC2)C1 | CNC=O)ccocn5))))))CCCNC=O)CCCCC3)))CCC3)))))))C4 | [C][N][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][#C] | C4(=O)CC89.c17cocn1.C15CC6C1.CN35.C37=O.C18CC1.C19CC1.N46 | 0.19244 | 0.111342 | 0.053846 | 0.513586 | 0.005354 | 0.362371 | 0.01 | 0 | 0 | 0 | 0.109734 | 0.066671 | 0.214342 | 0.266135 | 0.156526 | 0.030484 | 0.353864 | 0.02901 | 0.094203 | 0.078014 | 0 | 0.005018 | -8 | -5.6 | -7.7 | -7.2 | -7.5 |
COc1ccc(C(=O)NCCc2ccncc2)c(OC)c1 | COccccC=O)NCCcccncc6))))))))))cOC))c6 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c14ccc7c5c1.c18ccncc1.C37=O.C6C8.CO4.N36.O5C | 0.257576 | 0.152099 | 0.169643 | 0.543968 | 0.017526 | 0.122522 | 0.02 | 0 | 0.000058 | 0.03 | 0.032891 | 0.110412 | 0.209622 | 0.096077 | 0.271607 | 0.020786 | 0.399774 | 0.059796 | 0.169355 | 0.168 | 0 | 0.247898 | -7.6 | -7 | -7.2 | -7.2 | -7.2 |
CCOc1ccc(NC(=O)CCN[C@@H](C)[C@@H](C)CC)cc1 | CCOccccNC=O)CCN[C@@H]C)[C@@H]C)CC)))))))))cc6 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][C][C][=C][Ring2][Ring1][C] | c14ccc7cc1.[C@H]6(C)[C@@H](C)CC.C2(=O)CC5.CC3.O34.N27.N56 | 0.36214 | 0.007861 | 0.102564 | 0.517934 | 0.000612 | 0.039187 | 0.01 | 0 | 0 | 0 | 0.067206 | 0.095929 | 0.259361 | 0.016279 | 0.143325 | 0.069573 | 0.360434 | 0 | 0.125984 | 0.190083 | 0 | 0.000319 | -6.5 | -6.3 | -6.8 | -6.4 | -6.9 |
CCN(C(=O)C(=O)N1CC[C@@H]2CCCC[C@@H]2C1)C1CCC1 | CCNC=O)C=O)NCC[C@@H]CCCC[C@@H]6C%10))))))))))))CCCC4 | [C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][Ring1][Ring2] | N14CC[C@@H]2CCCC[C@@H]2C1.C3(=O)C4=O.C16CCC1.N356.CC5 | 0.111111 | 0.281718 | 0.031746 | 0.50227 | 0.003815 | 0.008877 | 0 | 0 | 0 | 0 | 0.099223 | 0.056857 | 0.212658 | 0.005422 | 0.009158 | 0.017641 | 0.336763 | 0.000007 | 0.082707 | 0.050725 | 0 | 0.000231 | -7.6 | -5.8 | -7.7 | -7.5 | -6.1 |
CC(C)n1ccc(C(=O)N[C@@H]2CN(CCO)C[C@@H]2O)n1 | CCC)ncccC=O)N[C@@H]CNCCO)))C[C@@H]5O))))))))n5 | [C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][Ring2][C][C][O][C][C@@H1][Ring1][Branch2][O][=N][Ring1][P] | [C@@H]15CN4C[C@@H]1O.n17ccc6n1.CC7C.C36=O.C4CO.N35 | 0.273092 | 0.116334 | 0.076923 | 0.517393 | 0.008604 | 0.538293 | 0.01 | 0 | 0.000001 | 0.01 | 0.123091 | 0.081066 | 0.205674 | 0.60745 | 0.140304 | 0.000339 | 0.359616 | 0 | 0.12 | 0.101563 | 0 | 0.014107 | -7.1 | -5.7 | -6.9 | -6.9 | -6.7 |
N#CC1(CC(=O)N2CCO[C@@H]([C@@H]3CCCO3)C2)CCCCC1 | N#CCCC=O)NCCO[C@@H][C@@H]CCCO5)))))C6))))))))CCCCC6 | [N][#C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][O][C][C][C][C][C][Ring2][Ring1][Ring2] | N14CCO[C@@H]([C@@H]2CCCO2)C1.N#CC15CCCCC1.C5C4=O | 0.091503 | 0.191741 | 0.015038 | 0.505252 | 0.004444 | 0.135409 | 0.05 | 0 | 0 | 0.01 | 0.080566 | 0.046499 | 0.20241 | 0.084205 | 0.006476 | 0.025496 | 0.34127 | 0.006653 | 0.056738 | 0.056338 | 0 | 0.001799 | -7.6 | -6 | -8.1 | -7.2 | -7.3 |
Cc1cc(C)c(NC(=O)C(=O)N(C)[C@H](C)C(C)(C)O)c(C)c1 | CcccC)cNC=O)C=O)NC)[C@H]C)CC)C)O)))))))cC)c6 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c5c(C)c1.[C@@H]4(C)C(C)(C)O.C2(=O)C3=O.N34C.N25 | 0.393162 | 0.006773 | 0.114035 | 0.515976 | 0.000283 | 0.229946 | 0 | 0 | 0 | 0 | 0.068897 | 0.068479 | 0.112121 | 0.186955 | 0.12423 | 0.026065 | 0.357474 | 0.015183 | 0.110236 | 0.126984 | 0 | 0.002427 | -8.5 | -6.2 | -8.3 | -8.2 | -7.9 |
CCn1nccc1C(=O)NC[C@@H]1COCCN1C(=O)CNC(C)=O | CCnnccc5C=O)NC[C@@H]COCCN6C=O)CNCC)=O | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O] | [C@@H]19COCCN13.n18nccc17.C3(=O)C6.C27=O.C4(C)=O.CC8.N25.C59.N46 | 0.175084 | 0.134595 | 0.069767 | 0.529057 | 0.001497 | 0.51948 | 0.02 | 0 | 0 | 0.02 | 0.07785 | 0.093483 | 0.188764 | 0.672126 | 0.155856 | 0.00022 | 0.377241 | 0 | 0.117647 | 0.100719 | 0 | 0.01179 | -7.6 | -6.8 | -7.4 | -7.5 | -7.3 |
Cc1oncc1CNC[C@@H](O)CNC(=O)CCn1ccccc1=O | Cconcc5CNC[C@@H]O)CNC=O)CCnccccc6=O | [C][C][O][N][=C][C][=Ring1][Branch1][C][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | n16ccccc1=O.Cc1oncc17.C4[C@@H](O)C5.C2(=O)CC6.C37.N34.N25 | 0.340741 | 0.151392 | 0.120968 | 0.537059 | 0.000869 | 0.547108 | 0 | 0 | 0 | 0.01 | 0.03705 | 0.094294 | 0.195984 | 0.738078 | 0.307389 | 0.000999 | 0.389334 | 0 | 0.141791 | 0.124088 | 0 | 0.041181 | -7.5 | -5.7 | -7.2 | -7.4 | -7.7 |
Cc1cc(C)c(CCNC(=O)COC(=O)CC2CC2)c(C)c1 | CcccC)cCCNC=O)COC=O)CCCC3)))))))))))cC)c6 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c8c(C)c1.C4(=O)C5.C3(=O)C7.C8C6.C17CC1.N46.O35 | 0.275862 | 0.165241 | 0.10084 | 0.519216 | 0.001094 | 0.070458 | 0 | 0 | 0 | 0 | 0.105409 | 0.09245 | 0.211424 | 0.041373 | 0.156156 | 0.036586 | 0.36237 | 0.000854 | 0.124031 | 0.15873 | 0 | 0.00656 | -7.6 | -6 | -7.7 | -7.3 | -7.7 |
Cc1noc(CCC(=O)NC2CN(CCC[C@H](C)O)C2)n1 | CcnocCCC=O)NCCNCCC[C@H]C)O)))))C4))))))))n5 | [C][C][=N][O][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][C@H1][Branch1][C][C][O][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | Cc1noc6n1.C4CC[C@H](C)O.C6CC3=O.C15CN4C1.N35 | 0.192593 | 0.120087 | 0.057377 | 0.519936 | 0.074379 | 0.525041 | 0 | 0 | 0 | 0.01 | 0.094132 | 0.067948 | 0.175439 | 0.631274 | 0.143325 | 0.002101 | 0.363458 | 0.000002 | 0.091603 | 0.099237 | 0 | 0.00574 | -6.6 | -5.8 | -6.7 | -6.7 | -6.9 |
CC1CCN([C@@H](C)CNC(=O)NCc2cnn(C)c2)CC1 | CCCCN[C@@H]C)CNC=O)NCccnnC)c5)))))))))))CC6 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | CC1CCN5CC1.c18cnn(C)c1.[C@H]5(C)C6.C34=O.N36.N47.C78 | 0.190476 | 0.114442 | 0.056911 | 0.527592 | 0.170369 | 0.138008 | 0.02 | 0 | 0 | 0.01 | 0.149071 | 0.089616 | 0.167093 | 0.112507 | 0.152202 | 0.008168 | 0.375029 | 0.001238 | 0.142857 | 0.098485 | 0 | 0.000437 | -7.1 | -7.1 | -7.6 | -7.3 | -8 |
CO[C@H](CC(C)C)c1nc(-c2ccc(O)cc2)no1 | CO[C@H]CCC)C)))cnc-ccccO)cc6))))))no5 | [C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c15ccc(O)cc1.[C@H]34CC(C)C.c14nc5no1.CO3 | 0.363636 | 0.13782 | 0.158879 | 0.527033 | 0.0006 | 0.21751 | 0.03 | 0 | 0.00052 | 0 | 0.069183 | 0.09612 | 0.168913 | 0.113191 | 0.279751 | 0.070877 | 0.374183 | 0.00215 | 0.131148 | 0.168067 | 0 | 0.082831 | -7 | -6.6 | -7.6 | -7.4 | -7.7 |
N[C@@H]1C[C@@]2(C(=O)N3CC[C@H](O)[C@H](CO)C3)CC[C@H]1N2 | N[C@@H]C[C@@]C=O)NCC[C@H]O)[C@H]CO))C6)))))))CC[C@H]6N5 | [N][C@@H1][C][C@@][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2][C][C][C@H1][Ring1][P][N][Ring1][S] | N[C@@H]1C[C@@]25CC[C@H]1N2.N14CC[C@H](O)[C@H]6C1.C45=O.C6O | 0.222222 | 0.238559 | 0.024793 | 0.505615 | 0.006285 | 0.516029 | 0.04 | 0 | 0 | 0.01 | 0.129418 | 0.05066 | 0.184282 | 0.578585 | 0.00705 | 0.000054 | 0.341818 | 0 | 0.061538 | 0.069231 | 0 | 0.005399 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 |
O=C(O)[C@@H]1[C@@H]2CCN(C(=O)Cc3ncccc3F)C[C@@H]21 | O=CO)[C@@H][C@@H]CCNC=O)Ccncccc6F)))))))))C[C@@H]67 | [O][=C][Branch1][C][O][C@@H1][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C@@H1][Ring1][S][Ring1][P] | [C@H]15[C@H]2CN4CC[C@@H]12.c16ncccc1F.C4(=O)C6.O=C5O | 0.214559 | 0.356537 | 0.094828 | 0.510667 | 0.004738 | 0.295405 | 0 | 0 | 0.012588 | 0 | 0.096561 | 0.093048 | 0.224599 | 0.230922 | 0.149496 | 0.005877 | 0.349453 | 0.004601 | 0.119048 | 0.100775 | 0 | 0.05091 | -7.6 | -6.8 | -8 | -7.9 | -9.3 |
CC#CCN1C[C@@H](CNC(=O)c2cc(C(C)(C)C)n[nH]2)[C@H](C)C1 | CC#CCNC[C@@H]CNC=O)cccCC)C)C))n[nH]5))))))))[C@H]C)C5 | [C][C][#C][C][N][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] | N14C[C@@H]8[C@H](C)C1.c16cc7n[nH]1.CC#CC4.C7(C)(C)C.C36=O.C58.N35 | 0.198582 | 0.1177 | 0.080645 | 0.518683 | 0.018126 | 0.128631 | 0.08 | 0 | 0 | 0.04 | 0.095238 | 0.079179 | 0.234719 | 0.085398 | 0.125655 | 0.019193 | 0.361565 | 0.002136 | 0.104478 | 0.103704 | 0 | 0.000195 | -7.8 | -6.2 | -6 | -7.3 | -8.1 |
CC1(C(=O)N2CC[C@@H](NC(=O)C3CC4(CC4)C3)C2)C[C@H]2C[C@@H]2C1 | CCC=O)NCC[C@@H]NC=O)CCCCC3))C4))))))C5))))))C[C@H]C[C@@H]3C6 | [C][C][Branch2][Ring1][S][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][Ring1][=C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring2][Ring1][=Branch1] | CC18C[C@H]2C[C@@H]2C1.N15CC[C@@H]7C1.C19CC2(CC2)C1.C58=O.C69=O.N67 | 0.105611 | 0.004492 | 0.030534 | 0.503894 | 0.00435 | 0.033927 | 0.01 | 0 | 0 | 0 | 0.119887 | 0.049454 | 0.160123 | 0.01935 | 0.007638 | 0.019325 | 0.339217 | 0.000103 | 0.064286 | 0.06383 | 0 | 0.000129 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 |
O=C(NCCNCc1csnn1)C1(c2cccc(F)c2)CC1 | O=CNCCNCccsnn5))))))))))CcccccF)c6))))))CC3 | [O][=C][Branch1][=N][N][C][C][N][C][C][=C][S][N][=N][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c19cccc(F)c1.c18csnn1.C179CC1.O=C37.C4C5.N34.N56.C68 | 0.321839 | 0.359211 | 0.116667 | 0.539433 | 0.013202 | 0.228362 | 0.01 | 0 | 0.000315 | 0.03 | 0.039375 | 0.091776 | 0.174486 | 0.175548 | 0.268328 | 0.014446 | 0.392921 | 0.132241 | 0.138462 | 0.128788 | 0 | 0.161467 | -7.4 | -6.7 | -7.5 | -8.1 | -8.5 |
O=C(CCn1cncn1)NCC1(O)CN(C(=O)[C@H]2COC(=O)N2)C1 | O=CCCncncn5)))))))NCCO)CNC=O)[C@H]COC=O)N5))))))C4 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][Branch1][C][O][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=N] | C18(O)CN4C1.[C@H]16COC(=O)N1.O=C3CC7.n17cncn1.C46=O.N35.C58 | 0.145215 | 0.328165 | 0.053435 | 0.522364 | 0.001638 | 0.470026 | 0.05 | 0 | 0.000029 | 0.04 | 0.070675 | 0.092573 | 0.149847 | 0.663887 | 0.137891 | 0.000007 | 0.367128 | 0 | 0.093525 | 0.108696 | 0 | 0.019036 | -8 | -7.1 | -5.3 | -7.6 | -7.6 |
CCNC(=O)CN(C)CCNC(=O)c1[nH]nnc1C | CCNC=O)CNC)CCNC=O)c[nH]nnc5C | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][NH1][N][=N][C][=Ring1][Branch1][C] | c18[nH]nnc1C.C2(=O)C5.N56C.C6C7.C38=O.CC4.N24.N37 | 0.153257 | 0.007376 | 0.060345 | 0.522844 | 0.009241 | 0.399532 | 0.07 | 0 | 0.00004 | 0.06 | 0.050303 | 0.05555 | 0.108486 | 0.673065 | 0.131843 | 0.000162 | 0.367853 | 0 | 0.087302 | 0.086614 | 0 | 0.005329 | -6.7 | -6.3 | -6.5 | -6.5 | -5.8 |
CC[C@@H](C)C(=O)NCc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CC[C@@H]C)C=O)NCcnccc[N+]=O)[O-]))ccc6[nH]9 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N] | c15nc2cc([N+](=O)[O-])ccc2[nH]1.CC[C@@H](C)C3=O.N34.C45 | 0.273092 | 0.150849 | 0.125 | 0.523656 | 0.000092 | 0.483812 | 0.01 | 0 | 0.005499 | 0.12 | 0.05 | 0.113501 | 0.14359 | 0.591834 | 0.324443 | 0.028912 | 0.36908 | 0.012393 | 0.129032 | 0.128 | 0 | 0.043727 | -7.7 | -7 | -8.1 | -7.4 | -7.5 |
Cc1coc(C)c1C(=O)N[C@H](C)CNC(=O)C(C)(C)C(F)F | CccocC)c5C=O)N[C@H]C)CNC=O)CC)C)CF)F | [C][C][=C][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F] | C3(=O)C(C)(C)C(F)F.Cc1coc(C)c16.[C@@H]4(C)C5.C26=O.N24.N35 | 0.248062 | 0.006503 | 0.094017 | 0.52051 | 0.003264 | 0.245755 | 0.02 | 0 | 0 | 0.01 | 0.061728 | 0.055344 | 0.130233 | 0.185507 | 0.128919 | 0.032735 | 0.364327 | 0.086217 | 0.075758 | 0.108527 | 0 | 0.031103 | -7.5 | -6.3 | -7.4 | -7 | -7.8 |
OC[C@@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)C1 | OC[C@@H]CCCNCccn-cccccc6))))))nc5-cccncc6))))))))))))C6 | [O][C][C@@H1][C][C][C][N][Branch2][Ring1][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | [C@@H]15CCCN4C1.c16cn7nc18.c17ccccc1.c18ccncc1.OC5.C46 | 0.245955 | 0.129589 | 0.174603 | 0.531573 | 0.04618 | 0.085671 | 0.23 | 0 | 0 | 0.03 | 0.06 | 0.123216 | 0.187416 | 0.032082 | 0.104242 | 0.063679 | 0.381044 | 0.000046 | 0.218045 | 0.124138 | 0 | 0.009676 | -8.8 | -7.5 | -9.3 | -9.1 | -9.1 |
CSc1cccc(Cl)c1CN1CC[C@](O)(CF)[C@@H](F)C1 | CScccccCl)c6CNCC[C@]O)CF))[C@@H]F)C6 | [C][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][C][C][C@][Branch1][C][O][Branch1][Ring1][C][F][C@@H1][Branch1][C][F][C][Ring1][#Branch2] | N12CC[C@@]3(O)[C@@H](F)C1.c15cccc(Cl)c14.CS5.C24.C3F | 0.312757 | 0.141443 | 0.105263 | 0.514274 | 0.004308 | 0.000341 | 0.01 | 0 | 0.000481 | 0.03 | 0.089984 | 0.094756 | 0.274725 | 0.000239 | 0.102031 | 0.022539 | 0.354903 | 0 | 0.147541 | 0.137097 | 0 | 0.06611 | -6.7 | -5.5 | -7.6 | -7 | -6.7 |
CN(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cccn1 | CNC)CCNC=O)[C@H]Ccccccc6)))))))NC=O)Cncccn5 | [C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1] | C2(=O)[C@@H]6C8.c18ccccc1.n17cccn1.C3(=O)C7.CN4C.C4C5.N25.N36 | 0.244898 | 0.157803 | 0.126984 | 0.521949 | 0.002042 | 0.467254 | 0.01 | 0 | 0 | 0.01 | 0.035898 | 0.090053 | 0.15588 | 0.45934 | 0.343672 | 0.002136 | 0.366501 | 0.000003 | 0.181818 | 0.097902 | 0 | 0.005067 | -7.7 | -6.8 | -7.5 | -7.4 | -7.7 |
C/C(=C\C(=O)N[C@H](C)C[C@@H](O)c1ccco1)c1ccc(F)cc1 | C/C=C\C=O)N[C@H]C)C[C@@H]O)cccco5)))))))))))ccccF)cc6 | [C][/C][=Branch2][Ring1][#Branch1][=C][\C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC=4c1ccc(F)cc1.[C@@H]3(C)C[C@H]5O.c15ccco1.C=4C2=O.N23 | 0.356589 | 0.136213 | 0.153846 | 0.523545 | 0.000724 | 0.161777 | 0 | 0 | 0 | 0 | 0.050533 | 0.084017 | 0.195513 | 0.06035 | 0.312348 | 0.102548 | 0.368913 | 0.000107 | 0.155039 | 0.12782 | 0 | 0.198135 | -8.5 | -6.6 | -8.2 | -8 | -8 |
CCn1nccc1C(=O)NCCN(C)C(=O)c1ccc(Cl)cn1 | CCnnccc5C=O)NCCNC)C=O)ccccCl)cn6 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c17ccc(Cl)cn1.n18nccc16.C26=O.C4C5.N35C.C37=O.CC8.N24 | 0.263736 | 0.162416 | 0.134454 | 0.539241 | 0.00041 | 0.434343 | 0.01 | 0 | 0.000038 | 0 | 0.031429 | 0.097023 | 0.155763 | 0.424976 | 0.340151 | 0.012085 | 0.392631 | 0.114259 | 0.155039 | 0.119403 | 0 | 0.175816 | -7.6 | -5.9 | -7.6 | -7.1 | -7 |
CC[C@H](SC)C(=O)N(CCO)CCNC(=O)c1cccc(C)c1 | CC[C@H]SC))C=O)NCCO)))CCNC=O)cccccC)c6 | [C][C][C@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c18cccc(C)c1.CC[C@H]7C2=O.N245.C4CO.C5C6.C38=O.S7C.N36 | 0.360784 | 0.008331 | 0.116667 | 0.517133 | 0.000384 | 0.300388 | 0.02 | 0 | 0 | 0.01 | 0.057471 | 0.085931 | 0.227018 | 0.208696 | 0.135464 | 0.016884 | 0.359223 | 0.011623 | 0.138462 | 0.128788 | 0 | 0.002421 | -7.2 | -5.5 | -7 | -7.2 | -6.8 |
CCCC1CCC(N2CCn3c(C(=O)OCC)cnc3C2)CC1 | CCCCCCCNCCncC=O)OCC))))cnc5C9)))))))))CC6 | [C][C][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][C][N][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][N][=C][Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][Ring2] | N16CCn2c7cnc2C1.C18CCC6CC1.CCC8.C47=O.O45.C5C | 0.161616 | 0.391441 | 0.053846 | 0.516246 | 0.017173 | 0.028144 | 0 | 0 | 0 | 0 | 0.104651 | 0.098262 | 0.281407 | 0.011431 | 0.173807 | 0.056216 | 0.357884 | 0 | 0.118519 | 0.085714 | 0 | 0.000054 | -8 | -5.8 | -7.8 | -7.4 | -7.4 |
CC(C)OCc1ccc(C(=O)N[C@@H]2CC[C@H](F)C2)cc1 | CCC)OCccccC=O)N[C@@H]CC[C@H]F)C5)))))))cc6 | [C][C][Branch1][C][C][O][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1][C][=C][Ring1][#C] | c18ccc7cc1.[C@@H]16CC[C@H](F)C1.CC4C.C37=O.O45.C58.N36 | 0.35 | 0.140832 | 0.114035 | 0.517126 | 0.01187 | 0.006152 | 0 | 0 | 0 | 0 | 0.146224 | 0.097984 | 0.227732 | 0.003168 | 0.149496 | 0.043892 | 0.359212 | 0.000001 | 0.137097 | 0.173554 | 0 | 0.055565 | -7.5 | -6.3 | -7.2 | -7 | -8.5 |
CCOc1cc(N2CC[C@@](C)(NC(=O)[C@H](C)NC(N)=O)C2)ncn1 | CCOcccNCC[C@@]C)NC=O)[C@H]C)NCN)=O))))))C5)))))ncn6 | [C][C][O][C][=C][C][Branch2][Ring1][N][N][C][C][C@@][Branch1][C][C][Branch1][S][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][C][N][=O][C][Ring1][#C][=N][C][=N][Ring2][Ring1][Branch1] | c16cc9ncn1.N19CC[C@]7(C)C1.C3(=O)[C@@H]8C.C4(N)=O.CC5.O56.N37.N48 | 0.208333 | 0.1396 | 0.087302 | 0.527261 | 0.004649 | 0.478093 | 0.13 | 0 | 0 | 0.02 | 0.109734 | 0.094145 | 0.184012 | 0.704604 | 0.156526 | 0.001354 | 0.374528 | 0 | 0.118519 | 0.125926 | 0 | 0.004754 | -7.9 | -7 | -7.8 | -6.1 | -6.4 |
CC(C)(C)N1C[C@H](NC(=O)C(=O)NCCCCC(=O)O)CC1=O | CCC)C)NC[C@H]NC=O)C=O)NCCCCC=O)O))))))))))CC5=O | [C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C][=O] | N16C[C@H]5CC1=O.C4CCCC(=O)O.C2(=O)C3=O.CC6(C)C.N25.N34 | 0.138889 | 0.006396 | 0.047619 | 0.508877 | 0.000926 | 0.486705 | 0.02 | 0 | 0 | 0.04 | 0.102675 | 0.07194 | 0.141509 | 0.605286 | 0.008191 | 0.001048 | 0.346747 | 0 | 0.081481 | 0.097015 | 0 | 0.001648 | -6.7 | -6.3 | -7.4 | -6.6 | -7.5 |
COCCOCC(=O)N[C@@H]1CCN(C(C)=O)CC1(C)C | COCCOCC=O)N[C@@H]CCNCC)=O))CC6C)C | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][Branch1][C][C][C] | [C@@H]17CCN3CC1(C)C.C6C2=O.C4C5.C3(C)=O.CO4.O56.N27 | 0.149813 | 0.00731 | 0.033058 | 0.509488 | 0.000923 | 0.206589 | 0.03 | 0 | 0 | 0 | 0.134269 | 0.066193 | 0.195556 | 0.174217 | 0.007994 | 0.00216 | 0.34767 | 0.000004 | 0.094488 | 0.111111 | 0 | 0.000764 | -6.8 | -5.4 | -6.5 | -6.5 | -6 |
NC(=O)c1cccc(CNC[C@H]2COCCO2)c1 | NC=O)cccccCNC[C@H]COCCO6)))))))))c6 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][N][C][C@H1][C][O][C][C][O][Ring1][=Branch1][=C][Ring1][#C] | c15cccc7c1.[C@H]16COCCO1.NC5=O.C37.N34.C46 | 0.414414 | 0.138429 | 0.098214 | 0.517958 | 0.002394 | 0.35428 | 0.03 | 0 | 0.001227 | 0.02 | 0.064466 | 0.095547 | 0.20365 | 0.292054 | 0.109438 | 0.002081 | 0.36047 | 0.000014 | 0.132231 | 0.131148 | 0 | 0.039917 | -7.9 | -6.7 | -7.6 | -7.2 | -7.8 |
COCCn1cc(-c2cccc3c2OCC3)ncc1=O | COCCncc-cccccc6OCC5)))))))))ncc6=O | [C][O][C][C][N][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][N][=C][C][Ring1][#C][=O] | c16cccc2c1OCC2.n15cc6ncc1=O.C4C5.CO4 | 0.245211 | 0.404714 | 0.141593 | 0.530123 | 0.002204 | 0.058109 | 0.11 | 0 | 0.002023 | 0.02 | 0.051434 | 0.126515 | 0.231729 | 0.048504 | 0.25713 | 0.008255 | 0.378853 | 0.005771 | 0.191667 | 0.180328 | 0 | 0.128385 | -7.7 | -6.5 | -8.4 | -7.7 | -8.2 |
COc1cccc(C(=O)N[C@H]2CCC[C@H]2CNC(=O)C2(C)CC2)c1 | COcccccC=O)N[C@H]CCC[C@H]5CNC=O)CC)CC3)))))))))))))c6 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][=C][Ring2][Ring1][=Branch1] | c15cccc9c1.[C@H]17CCC[C@H]1%10.C18(C)CC1.C39=O.C48=O.CO5.N37.C6%10.N46 | 0.272401 | 0.413197 | 0.095238 | 0.521008 | 0.001201 | 0.260076 | 0 | 0 | 0 | 0 | 0.121566 | 0.10113 | 0.318555 | 0.144837 | 0.155856 | 0.042667 | 0.365079 | 0.004932 | 0.142857 | 0.159091 | 0 | 0.002202 | -8.8 | -7.1 | -5.9 | -7.7 | -7.8 |
COC(=O)c1cn(CCNC(=O)N2CC[C@@H](C(=O)O)C2)nn1 | COC=O)ccnCCNC=O)NCC[C@@H]C=O)O))C5)))))))))nn5 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2][N][=N][Ring2][Ring1][C] | c17cn9nn1.N15CC[C@@H]8C1.C37=O.C9C6.C45=O.C8(=O)O.CO3.N46 | 0.123711 | 0.137891 | 0.056 | 0.527005 | 0.001362 | 0.505495 | 0.01 | 0 | 0.000627 | 0 | 0.090709 | 0.079046 | 0.138822 | 0.670791 | 0.168988 | 0.000289 | 0.374141 | 0 | 0.106061 | 0.088889 | 0 | 0.012582 | -6.4 | -6.9 | -7.7 | -7 | -6.9 |
O=C1CN(C2CC2)C(=O)N1CCc1cc(Cl)cc(Cl)c1 | O=CCNCCC3)))C=O)N5CCcccCl)ccCl)c6 | [O][=C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | O=C1CN5C(=O)N13.c14cc(Cl)cc(Cl)c1.C15CC1.C3C4 | 0.273092 | 0.358057 | 0.105263 | 0.506527 | 0.006221 | 0.009646 | 0.01 | 0.000001 | 0.024646 | 0.01 | 0.089984 | 0.128504 | 0.141058 | 0.00504 | 0.113777 | 0.032588 | 0.343196 | 0.000013 | 0.157025 | 0.146341 | 0 | 0.031395 | -7.7 | -7 | -5.9 | -7.5 | -7.5 |
COC(=O)[C@@H]1CN(C)CCN(C(=O)N[C@H]2CCC[C@H](C)CC2)C1 | COC=O)[C@@H]CNC)CCNC=O)N[C@H]CCC[C@H]C)CC7)))))))))C7 | [C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2][C][Ring2][Ring1][Ring1] | [C@H]17CN4CCN(C)C1.[C@H]16CCC[C@H](C)CC1.C37=O.C45=O.CO3.N56 | 0.105611 | 0.117239 | 0.030534 | 0.507541 | 0.002731 | 0.137012 | 0 | 0 | 0 | 0 | 0.137795 | 0.076397 | 0.186973 | 0.0994 | 0.0083 | 0.013387 | 0.344729 | 0.00021 | 0.120301 | 0.06383 | 0 | 0.000001 | -8.4 | -6.5 | -7.7 | -7.7 | -6.9 |
CCCN1C[C@@H](CCNC(=O)[C@H]2CCCC(F)(F)C2)[C@H](C)C1 | CCCNC[C@@H]CCNC=O)[C@H]CCCCF)F)C6))))))))))[C@H]C)C5 | [C][C][C][N][C][C@@H1][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] | [C@H]16CCCC(F)(F)C1.N14C[C@@H]7[C@H](C)C1.CCC4.C7C5.C36=O.N35 | 0.123711 | 0.108268 | 0.03937 | 0.506966 | 0.012226 | 0.001961 | 0.03 | 0 | 0 | 0 | 0.125 | 0.057454 | 0.20132 | 0.001042 | 0.008191 | 0.030529 | 0.34386 | 0 | 0.089552 | 0.072993 | 0 | 0.000009 | -7.4 | -6.4 | -7.8 | -7.6 | -8 |
C[C@@H](CC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12)c1ccncc1 | C[C@@H]CC=O)NCC[C@@]C5)C=O)Ncccccc69))))))))))))))cccncc6 | [C][C@@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | N13CC[C@@]2(C1)C(=O)Nc1ccccc12.C[C@H]4CC3=O.c14ccncc1 | 0.274914 | 0.153114 | 0.172131 | 0.522778 | 0.001022 | 0.17517 | 0.16 | 0 | 0 | 0 | 0.078603 | 0.135154 | 0.214493 | 0.093378 | 0.30266 | 0.04572 | 0.367754 | 0.007734 | 0.217054 | 0.17037 | 0 | 0.140457 | -10.5 | -7.5 | -9.9 | -8.9 | -8.8 |
Cc1ncncc1C(=O)N1CCC(CNC(=O)c2cnn(C)c2)CC1 | Ccncncc6C=O)NCCCCNC=O)ccnnC)c5))))))))CC6 | [C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][S] | Cc1ncncc16.N13CCC8CC1.c17cnn(C)c1.C36=O.C47=O.C58.N45 | 0.19802 | 0.372104 | 0.100775 | 0.53124 | 0.008443 | 0.561609 | 0.07 | 0 | 0 | 0.07 | 0.092737 | 0.107739 | 0.201373 | 0.664071 | 0.381 | 0.005385 | 0.380541 | 0.000308 | 0.155556 | 0.113475 | 0 | 0.038432 | -8.4 | -7.1 | -8.9 | -7.8 | -8.2 |
O=C1CN(C(=O)C(=O)NCCCn2cccn2)CCCN1 | O=CCNC=O)C=O)NCCCncccn5)))))))))))CCCN7 | [O][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][C][N][Ring2][Ring1][Ring2] | O=C1CN3CCCN1.C3(=O)C4=O.n16cccn1.C5CC6.N45 | 0.156028 | 0.128995 | 0.065041 | 0.517548 | 0.001911 | 0.474162 | 0 | 0 | 0.000061 | 0 | 0.050217 | 0.101587 | 0.117936 | 0.669016 | 0.142062 | 0.00012 | 0.35985 | 0 | 0.132813 | 0.089552 | 0 | 0.035463 | -7.9 | -6.9 | -7.6 | -6.6 | -7.3 |
COCC[C@@H](NC(=O)Cc1ncccc1F)C(N)=O | COCC[C@@H]NC=O)Ccncccc6F))))))))))CN)=O | [C][O][C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][N][=O] | C3C[C@@H]4C(N)=O.c15ncccc1F.C2(=O)C5.CO3.N24 | 0.2249 | 0.008076 | 0.108108 | 0.52112 | 0.000326 | 0.473763 | 0.03 | 0 | 0.016163 | 0.01 | 0.031204 | 0.075369 | 0.164433 | 0.679061 | 0.137101 | 0.000962 | 0.365248 | 0 | 0.096 | 0.095238 | 0 | 0.019092 | -6.6 | -5.7 | -6.7 | -6.7 | -6.7 |
CCc1ncsc1NC(=O)NC[C@@H]1CC1(Cl)Cl | CCcncsc5NC=O)NC[C@@H]CC3Cl)Cl | [C][C][C][N][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl] | c16ncsc15.[C@@H]17CC1(Cl)Cl.C23=O.CC6.N25.N34.C47 | 0.222222 | 0.120958 | 0.054054 | 0.513892 | 0.003422 | 0.04746 | 0.04 | 0.001327 | 0.282063 | 0.01 | 0.060193 | 0.055188 | 0.129155 | 0.02869 | 0.112464 | 0.043037 | 0.354326 | 0.000214 | 0.07377 | 0.090909 | 0 | 0.000544 | -6.5 | -6.2 | -6.6 | -6.4 | -7 |
CCc1nnc(N2CCO[C@@H](C#N)C2)n1Cc1cnn(C)c1C | CCcnncNCCO[C@@H]C#N))C6))))))n5CccnnC)c5C | [C][C][C][=N][N][=C][Branch1][=N][N][C][C][O][C@@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2][N][Ring1][=N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | N13CCO[C@@H](C#N)C1.c15nnc3n14.c16cnn(C)c1C.CC5.C46 | 0.194444 | 0.317451 | 0.070866 | 0.537534 | 0.006464 | 0.442496 | 0.07 | 0 | 0 | 0.03 | 0.086514 | 0.100868 | 0.198777 | 0.517068 | 0.296648 | 0.003662 | 0.390051 | 0.000359 | 0.12782 | 0.110294 | 0 | 0.029909 | -7.6 | -6.1 | -7.5 | -7.1 | -7.7 |
C[C@@H]1CCN(CC(=O)N[C@@]2(C)CCN(c3ccncc3C#N)C2)C1 | C[C@@H]CCNCC=O)N[C@@]C)CCNcccncc6C#N))))))))C5))))))))C5 | [C][C@@H1][C][C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][N][Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][Ring1][=C][C][Ring2][Ring1][#Branch1] | c17ccncc1C#N.[C@]16(C)CCN7C1.C[C@@H]1CCN5C1.C5C4=O.N46 | 0.219931 | 0.313823 | 0.077519 | 0.521172 | 0.037311 | 0.330766 | 0.06 | 0 | 0 | 0.01 | 0.12016 | 0.090358 | 0.207951 | 0.277025 | 0.12795 | 0.01057 | 0.365326 | 0.009284 | 0.141791 | 0.115942 | 0 | 0.006041 | -8 | -6.3 | -8.2 | -7.6 | -7 |
CCCn1c(C)nnc1CN(CC)[C@H]1CCCC[C@@H]1C | CCCncC)nnc5CNCC))[C@H]CCCC[C@@H]6C | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][N][Branch1][Ring1][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C] | n15c6nnc1C.[C@H]14CCCC[C@@H]1C.CCC5.N234.C26.C3C | 0.179775 | 0.115852 | 0.049587 | 0.510823 | 0.007871 | 0.002564 | 0.03 | 0 | 0 | 0.02 | 0.132677 | 0.078316 | 0.244385 | 0.001338 | 0.168392 | 0.036589 | 0.349687 | 0 | 0.110236 | 0.092308 | 0 | 0.000012 | -6.4 | -5.7 | -6.6 | -6.4 | -6.8 |
C[C@]1(CNC(=O)N2C[C@@H]3CCC[C@H](N)[C@H]3C2)CCO[C@@H]1C1CC1 | C[C@]CNC=O)NC[C@@H]CCC[C@H]N)[C@H]6C9))))))))))))CCO[C@@H]5CCC3 | [C][C@][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][C][N][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][C][C][O][C@@H1][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1] | N15C[C@@H]2CCC[C@H](N)[C@H]2C1.C[C@]17CCO[C@@H]18.C45=O.C18CC1.C67.N46 | 0.118812 | 0.08377 | 0.030303 | 0.507937 | 0.002687 | 0.202366 | 0.09 | 0 | 0 | 0 | 0.112272 | 0.045747 | 0.219092 | 0.14658 | 0.007605 | 0.01806 | 0.345327 | 0.000593 | 0.056338 | 0.070922 | 0 | 0.000001 | -8.9 | -6.4 | -8.7 | -8 | -8.8 |
CC(C)[C@H](C#N)NC(=O)c1occc1COc1ccccc1 | CCC)[C@H]C#N))NC=O)coccc5COcccccc6 | [C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)[C@@H]5C#N.c16occc17.c14ccccc1.C26=O.N25.C37.O34 | 0.287879 | 0.155194 | 0.127119 | 0.513826 | 0.000143 | 0.363495 | 0.01 | 0 | 0.000015 | 0 | 0.051702 | 0.097897 | 0.166267 | 0.20171 | 0.300273 | 0.080152 | 0.354226 | 0.004961 | 0.166667 | 0.147287 | 0 | 0.327277 | -7.4 | -6.8 | -8.2 | -7.3 | -8.5 |
COc1ccc(C)cc1NC(=O)CSCc1nnc(C)s1 | COccccC)cc6NC=O)CSCcnncC)s5 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c13ccc(C)cc16.c17nnc(C)s1.C2(=O)C4.CO3.N26.S45.C57 | 0.260536 | 0.157205 | 0.150442 | 0.541531 | 0.000084 | 0.150316 | 0 | 0 | 0.000956 | 0 | 0.04611 | 0.100976 | 0.160401 | 0.091871 | 0.288675 | 0.063828 | 0.396092 | 0.004124 | 0.142857 | 0.16 | 0 | 0.108907 | -7.2 | -6.3 | -7.5 | -7.3 | -7.5 |
NC(=O)N1CC[C@H](CNC(=O)c2cc(C(=O)O)n[nH]2)C1 | NC=O)NCC[C@H]CNC=O)cccC=O)O))n[nH]5))))))))C5 | [N][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][NH1][Ring1][Branch2][C][Ring1][P] | N13CC[C@H]8C1.c16cc7n[nH]1.NC3=O.C46=O.C7(=O)O.C58.N45 | 0.164794 | 0.121592 | 0.076923 | 0.52002 | 0.001173 | 0.500288 | 0.08 | 0.000001 | 0.018316 | 0.02 | 0.083624 | 0.081559 | 0.125212 | 0.641777 | 0.155021 | 0.000325 | 0.363585 | 0 | 0.09375 | 0.084615 | 0 | 0.004301 | -8 | -7.7 | -7.7 | -8 | -8 |
O=C(C1=CCOCC1)N1CCC(O)(CNCc2cnon2)CC1 | O=CC=CCOCC6))))))NCCCO)CNCccnon5))))))))CC6 | [O][=C][Branch1][=Branch2][C][=C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch1][C][O][Branch1][O][C][N][C][C][C][=N][O][N][=Ring1][Branch1][C][C][Ring1][#C] | O=C3C1=CCOCC1.N13CCC7(O)CC1.c16cnon1.C47.N45.C56 | 0.206186 | 0.258199 | 0.053435 | 0.522401 | 0.009183 | 0.534429 | 0.05 | 0 | 0 | 0.02 | 0.058478 | 0.073499 | 0.223317 | 0.672126 | 0.118638 | 0.001059 | 0.367183 | 0 | 0.101449 | 0.100719 | 0 | 0.025958 | -8.3 | -6.9 | -8.9 | -8.4 | -7.6 |
C[C@@H](CNC(=O)C[C@](C)(O)C1CC1)N(C)C1CC1 | C[C@@H]CNC=O)C[C@]C)O)CCC3))))))))NC)CCC3 | [C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][C][C][Ring1][Ring1] | C2(=O)C[C@]6(C)O.C[C@H]3C4.C16CC1.N35C.C15CC1.N24 | 0.18107 | 0.102915 | 0.026087 | 0.503616 | 0.004148 | 0.044922 | 0.01 | 0 | 0 | 0 | 0.166489 | 0.052455 | 0.202483 | 0.037828 | 0.008274 | 0.004326 | 0.338798 | 0.000114 | 0.1 | 0.081301 | 0 | 0.001096 | -5.8 | -5.2 | -6.4 | -6 | -6 |
CC(C)SCC(=O)N[C@@H](C)C1CN(Cc2cccc(F)c2F)C1 | CCC)SCC=O)N[C@@H]C)CCNCcccccF)c6F))))))))C4 | [C][C][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][Ring1][=N] | c19cccc(F)c1F.C18CN5C1.C7C3=O.CC6C.[C@@H]48C.S67.N34.C59 | 0.325581 | 0.141889 | 0.108333 | 0.525486 | 0.006504 | 0.001979 | 0.01 | 0 | 0 | 0.02 | 0.102854 | 0.092306 | 0.210181 | 0.001393 | 0.136042 | 0.026371 | 0.371845 | 0 | 0.148438 | 0.129771 | 0 | 0.016025 | -7.9 | -6.2 | -7.1 | -7.4 | -8 |
CN(C(=O)OC(C)(C)C)[C@H]1CCN1S(=O)(=O)CC1CC1 | CNC=O)OCC)C)C))))[C@H]CCN4S=O)=O)CCCC3 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][Ring1] | [C@H]16CCN15.S5(=O)(=O)C7.C4(C)(C)C.CN36.C23=O.C17CC1.O24 | 0.153257 | 0.106643 | 0.069565 | 0.505549 | 0.000842 | 0.189903 | 0 | 0 | 0 | 0.01 | 0.132686 | 0.080312 | 0.12272 | 0.143693 | 0.007829 | 0.012157 | 0.341719 | 0.016802 | 0.141667 | 0.086614 | 0 | 0.002689 | -6.5 | -4.9 | -6.5 | -6 | -6.2 |
C[C@@H](C(=O)N1CC(NC(=O)c2n[nH]cc2F)C1)[C@@H]1CCCO1 | C[C@@H]C=O)NCCNC=O)cn[nH]cc5F))))))))C4)))))[C@@H]CCCO5 | [C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][F][C][Ring1][=N][C@@H1][C][C][C][O][Ring1][Branch1] | c16n[nH]cc1F.C[C@H]7C3=O.N13CC5C1.[C@@H]17CCCO1.C46=O.N45 | 0.154386 | 0.308607 | 0.073171 | 0.519311 | 0.004449 | 0.494321 | 0.08 | 0 | 0.000038 | 0.02 | 0.104116 | 0.078215 | 0.161031 | 0.527059 | 0.160012 | 0.002453 | 0.362514 | 0.000017 | 0.081481 | 0.080882 | 0 | 0.058867 | -7.7 | -7.8 | -7.3 | -8 | -6.9 |
CS[C@@H]1CCCCN(C(=O)C(=O)N2CC[C@@H]3CNC[C@@H]3C2)C1 | CS[C@@H]CCCCNC=O)C=O)NCC[C@@H]CNC[C@@H]5C9)))))))))))C7 | [C][S][C@@H1][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][C][Ring2][Ring1][Ring2] | N15CC[C@@H]2CNC[C@@H]2C1.[C@@H]16CCCCN4C1.C4(=O)C5=O.CS6 | 0.136054 | 0.262111 | 0.030769 | 0.506639 | 0.003989 | 0.046751 | 0.03 | 0 | 0 | 0.02 | 0.094498 | 0.063303 | 0.169811 | 0.036592 | 0.008118 | 0.002761 | 0.343366 | 0.000008 | 0.080292 | 0.049296 | 0 | 0.000389 | -7.8 | -6.7 | -6 | -8.2 | -7.5 |
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