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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C#CCNC(=O)CNCCNC(=O)C1=CCOCC1 | C#CCNC=O)CNCCNC=O)C=CCOCC6 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][C][N][C][=Branch1][C][=O][C][=C][C][O][C][C][Ring1][=Branch1] | C3(=O)C1=CCOCC1.C2(=O)C5.C#CC4.C6C7.N24.N56.N37 | 0.149813 | 0.005816 | 0.033058 | 0.506176 | 0.002804 | 0.352326 | 0.02 | 0 | 0.000213 | 0 | 0.049029 | 0.052614 | 0.155125 | 0.379429 | 0.00624 | 0.000117 | 0.342666 | 0 | 0.069231 | 0.076923 | 0 | 0.028759 | -6.6 | -5.3 | -6.6 | -6 | -6.2 |
O=C(N[C@@H]1CCCN(Cc2ccccc2)CC1)[C@@H]1CC12CCC2 | O=CN[C@@H]CCCNCcccccc6)))))))CC7))))))))[C@@H]CC3CCC4 | [O][=C][Branch2][Ring1][=Branch1][N][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2] | [C@@H]15CCCN4CC1.c17ccccc1.[C@@H]16CC12CCC2.O=C36.N35.C47 | 0.255319 | 0.130065 | 0.078125 | 0.507533 | 0.019945 | 0.002505 | 0 | 0 | 0 | 0.01 | 0.090202 | 0.094866 | 0.213592 | 0.00118 | 0.137891 | 0.03577 | 0.344717 | 0 | 0.169231 | 0.108696 | 0 | 0.0002 | -9.1 | -6.7 | -9 | -7.7 | -8.4 |
O=C(O)[C@@H]1COCCN1C(=O)OCC(F)(F)F | O=CO)[C@@H]COCCN6C=O)OCCF)F)F | [O][=C][Branch1][C][O][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F] | [C@@H]15COCCN13.C4C(F)(F)F.O=C5O.C23=O.O24 | 0.11245 | 0.005473 | 0.09434 | 0.503601 | 0.002378 | 0.310108 | 0.01 | 0.045049 | 0.416862 | 0 | 0.072464 | 0.053877 | 0.120869 | 0.293296 | 0.008106 | 0.001558 | 0.338776 | 0.000007 | 0.065574 | 0.07377 | 0 | 0.000002 | -6.3 | -5.7 | -6.9 | -5.9 | -6.5 |
CCc1nn(C)cc1C(=O)N[C@H]1C[C@H](NC(=O)CN(C)C(C)=O)C1 | CCcnnC)cc5C=O)N[C@H]C[C@H]NC=O)CNC)CC)=O))))))C4 | [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][=O][C][Ring1][=N] | c19nn(C)cc18.[C@H]16C[C@H]7C1.C3(=O)C5.C28=O.N45C.C4(C)=O.CC9.N26.N37 | 0.196491 | 0.131617 | 0.071429 | 0.52749 | 0.003398 | 0.476613 | 0 | 0 | 0 | 0.04 | 0.094118 | 0.08904 | 0.15361 | 0.656154 | 0.162322 | 0.001003 | 0.374874 | 0 | 0.120301 | 0.102941 | 0 | 0.003299 | -8 | -6.6 | -7.4 | -7.1 | -7.3 |
CN(C(=O)c1cc2ncccn2n1)C1CN(CCCO)C1 | CNC=O)cccncccn6n9))))))))))CCNCCCO))))C4 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][N][Branch1][Branch1][C][C][C][O][C][Ring1][Branch2] | c16cc2ncccn2n1.C15CN4C1.C4CCO.CN35.C36=O | 0.27907 | 0.352089 | 0.101695 | 0.522797 | 0.019228 | 0.379326 | 0.06 | 0 | 0.000037 | 0.02 | 0.066392 | 0.096942 | 0.187075 | 0.309189 | 0.318896 | 0.001011 | 0.367783 | 0 | 0.16129 | 0.10687 | 0 | 0.08068 | -7.3 | -6.2 | -6.9 | -7.1 | -7 |
COc1ccc(C(=O)NNC(=O)NCCc2nc(C)cs2)cc1 | COccccC=O)NNC=O)NCCcncC)cs5))))))))))))cc6 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc6cc1.C6(=O)NNC3=O.c17nc(C)cs1.C5C7.CO4.N35 | 0.243728 | 0.161732 | 0.152542 | 0.539813 | 0.000695 | 0.481986 | 0.02 | 0 | 0.000045 | 0.01 | 0.031083 | 0.100494 | 0.140016 | 0.65462 | 0.311086 | 0.017075 | 0.393496 | 0.061387 | 0.153846 | 0.188976 | 0 | 0.160006 | -7.7 | -7.2 | -8.3 | -7.3 | -7.8 |
Cc1[nH]c(C(=O)CN2CC[C@@H]3CSC[C@H]3C2)c(C)c1C(=O)O | Cc[nH]cC=O)CNCC[C@@H]CSC[C@H]5C9)))))))))))cC)c5C=O)O | [C][C][NH1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][C][C@@H1][C][S][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O] | N14CC[C@@H]2CSC[C@H]2C1.Cc1[nH]c5c(C)c16.C5(=O)C4.C6(=O)O | 0.170213 | 0.362143 | 0.073171 | 0.518727 | 0.011471 | 0.363206 | 0.08 | 0 | 0 | 0 | 0.111111 | 0.092843 | 0.167061 | 0.231552 | 0.160012 | 0.03263 | 0.361631 | 0.095111 | 0.131783 | 0.139535 | 0 | 0.045683 | -8.3 | -6.9 | -5.5 | -7.9 | -7.5 |
Nc1cccc(C(=O)NCc2nnc(C3CC3)n2C2CC2)n1 | NcccccC=O)NCcnncCCC3)))n5CCC3)))))))))))n6 | [N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch1] | Nc1cccc6n1.c17nnc9n18.C46=O.C19CC1.C18CC1.N45.C57 | 0.251852 | 0.132682 | 0.108333 | 0.550627 | 0.003711 | 0.541853 | 0.02 | 0 | 0.000033 | 0.01 | 0.083333 | 0.105102 | 0.142636 | 0.694346 | 0.342997 | 0.012127 | 0.409836 | 0.007508 | 0.130769 | 0.104478 | 0 | 0.104039 | -8.1 | -7.4 | -6 | -7.5 | -8.3 |
C[C@H]1CCN(Cc2ccc(N(C)C)cc2Cl)C[C@H]1CN | C[C@H]CCNCccccNC)C))cc6Cl))))))))C[C@H]6CN | [C][C@H1][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][Cl][C][C@H1][Ring1][P][C][N] | C[C@H]1CCN3C[C@H]15.c16ccc4cc1Cl.N4(C)C.C36.C5N | 0.35443 | 0.150849 | 0.105263 | 0.518214 | 0.021804 | 0.00234 | 0.03 | 0 | 0 | 0.03 | 0.127343 | 0.107961 | 0.309726 | 0.001596 | 0.119356 | 0.021479 | 0.360857 | 0 | 0.196581 | 0.128 | 0 | 0.002515 | -7.7 | -6.1 | -5.3 | -7.3 | -7.7 |
O=C(N[C@@H]1CCCOCC1)[C@H]1CCCN1c1nccs1 | O=CN[C@@H]CCCOCC7))))))))[C@H]CCCN5cnccs5 | [O][=C][Branch1][O][N][C@@H1][C][C][C][O][C][C][Ring1][#Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1] | [C@@H]14CCCOCC1.[C@H]15CCCN13.c13nccs1.O=C25.N24 | 0.190476 | 0.232945 | 0.048387 | 0.514951 | 0.012842 | 0.065731 | 0 | 0 | 0.000003 | 0.03 | 0.08642 | 0.062151 | 0.17138 | 0.049327 | 0.142689 | 0.012601 | 0.355925 | 0.010814 | 0.082707 | 0.066176 | 0 | 0.038128 | -7.4 | -5.4 | -7.8 | -7.1 | -6.7 |
COC(=O)CN(Cc1ccccc1)Cc1ncccc1OC | COC=O)CNCcccccc6)))))))Ccncccc6OC | [C][O][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C] | c17ncccc13.c18ccccc1.C2(=O)C4.N456.CO2.C58.C67.O3C | 0.249084 | 0.171525 | 0.145299 | 0.512516 | 0.000826 | 0.045737 | 0 | 0 | 0.000001 | 0 | 0.031782 | 0.107844 | 0.165496 | 0.035509 | 0.268328 | 0.020113 | 0.352246 | 0.006255 | 0.184 | 0.128788 | 0 | 0.224099 | -6.6 | -6.1 | -7.2 | -6.7 | -7.6 |
Cc1ccc(C(=O)NC[C@@H](C)CNC[C@H](O)Cc2ccccc2)s1 | CccccC=O)NC[C@@H]C)CNC[C@H]O)Ccccccc6)))))))))))))))s5 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][C@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1] | Cc1ccc7s1.c18ccccc1.C4[C@@H](C)C5.C6[C@H](O)C8.C37=O.N34.N56 | 0.359551 | 0.159731 | 0.139344 | 0.523257 | 0.007538 | 0.153391 | 0.01 | 0 | 0 | 0 | 0.048348 | 0.093518 | 0.246667 | 0.083157 | 0.321208 | 0.042899 | 0.368478 | 0.001702 | 0.186047 | 0.149254 | 0 | 0.002533 | -7.3 | -5.6 | -7.4 | -7 | -7.9 |
C[C@H](NC(=O)N1CC[C@@H](O)[C@@H](F)C1)C1CCCCC1 | C[C@H]NC=O)NCC[C@@H]O)[C@@H]F)C6))))))))CCCCCC6 | [C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][F][C][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1] | N13CC[C@@H](O)[C@@H](F)C1.C15CCCCC1.C[C@H]45.C23=O.N24 | 0.151515 | 0.073576 | 0.033333 | 0.505169 | 0.001553 | 0.046202 | 0 | 0 | 0 | 0 | 0.138621 | 0.047341 | 0.168459 | 0.030803 | 0.00874 | 0.017102 | 0.341144 | 0.002448 | 0.061538 | 0.045113 | 0 | 0.002088 | -7.5 | -6.6 | -8.2 | -7.7 | -7.7 |
CO[C@@H](C)[C@H](C)NC1CCN(Cc2ccc(F)cc2)CC1 | CO[C@@H]C)[C@H]C)NCCCNCccccF)cc6)))))))CC6 | [C][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C] | C16CCN5CC1.c17ccc(F)cc1.[C@H]3(C)[C@@H]4C.CO3.N46.C57 | 0.357724 | 0.129526 | 0.111111 | 0.516827 | 0.209436 | 0.000434 | 0.02 | 0 | 0 | 0 | 0.134119 | 0.105352 | 0.235294 | 0.000374 | 0.142689 | 0.016876 | 0.35876 | 0 | 0.180328 | 0.169355 | 0 | 0.000926 | -7.4 | -6.5 | -7.3 | -7.6 | -7.6 |
C[C@@H]1[C@@H](NC(=O)[C@@H]2CCC2(C)C)CCN1CC1CC(F)(F)C1 | C[C@@H][C@@H]NC=O)[C@@H]CCC4C)C)))))))CCN5CCCCF)F)C4 | [C][C@@H1][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][C][N][Ring1][=C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] | C[C@@H]1[C@@H]5CCN14.[C@@H]16CCC1(C)C.C17CC(F)(F)C1.C36=O.N35.C47 | 0.141844 | 0.25 | 0.04 | 0.504493 | 0.014644 | 0.001971 | 0.01 | 0 | 0 | 0 | 0.172835 | 0.054382 | 0.170692 | 0.001197 | 0.007578 | 0.02392 | 0.340122 | 0 | 0.082707 | 0.08209 | 0 | 0.000155 | -7.7 | -5.5 | -8.4 | -7.8 | -7.9 |
C[C@@H]1CN(C(F)(F)c2cccc3c(Cl)ncnc23)CCC[C@@H]1O | C[C@@H]CNCF)F)ccccccCl)ncnc%106)))))))))))CCC[C@@H]7O | [C][C@@H1][C][N][Branch2][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Branch1][C][Cl][N][=C][N][=C][Ring1][O][Ring1][#Branch1][C][C][C][C@@H1][Ring2][Ring1][Branch1][O] | c15cccc2c(Cl)ncnc12.C[C@@H]1CN4CCC[C@@H]1O.C45(F)F | 0.318182 | 0.345033 | 0.153846 | 0.527721 | 0.060897 | 0.036344 | 0.05 | 0 | 0.000033 | 0 | 0.104493 | 0.111723 | 0.241569 | 0.013837 | 0.297842 | 0.06349 | 0.375223 | 0.000017 | 0.137405 | 0.111111 | 0 | 0.224778 | -9.6 | -7.3 | -9.2 | -9.1 | -8.1 |
CCN(C)C(=O)CN1C[C@H]2OCCN(C(=O)c3nnn(C)n3)[C@H]2C1 | CCNC)C=O)CNC[C@H]OCCNC=O)cnnnC)n5))))))[C@H]6C9 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C@H1][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C@H1][Ring1][=C][C][Ring1][P] | N17C[C@H]2OCCN5[C@H]2C1.c18nnn(C)n1.C4(=O)C7.N46C.C58=O.CC6 | 0.130719 | 0.328165 | 0.053435 | 0.521998 | 0.00354 | 0.478922 | 0.02 | 0 | 0 | 0.02 | 0.096976 | 0.09283 | 0.167033 | 0.654857 | 0.151454 | 0.00004 | 0.366574 | 0 | 0.142857 | 0.085106 | 0 | 0.004266 | -7.5 | -7.1 | -7.6 | -7.4 | -6.6 |
COCCONC(=O)C(=O)NCCNS(=O)(=O)c1cccnc1 | COCCONC=O)C=O)NCCNS=O)=O)ccccnc6 | [C][O][C][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | S7(=O)(=O)c1cccnc1.O4NC(=O)C2=O.C3C4.C5C6.CO3.N25.N67 | 0.229391 | 0.007875 | 0.115702 | 0.525273 | 0.000698 | 0.425683 | 0.01 | 0 | 0.000096 | 0 | 0.019035 | 0.075804 | 0.118657 | 0.707107 | 0.120087 | 0.000034 | 0.371523 | 0 | 0.120301 | 0.086957 | 0 | 0.012726 | -6.3 | -5.4 | -6 | -6 | -7 |
CC(C)(O)CC(=O)N1CC[C@@](C)(NC(=O)COC(C)(C)C)C1 | CCC)O)CC=O)NCC[C@@]C)NC=O)COCC)C)C))))))C5 | [C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] | CC(C)(O)CC2=O.N12CC[C@]6(C)C1.C3(=O)C4.C5(C)(C)C.N36.O45 | 0.177778 | 0.005744 | 0.04065 | 0.508651 | 0.001252 | 0.370063 | 0.01 | 0 | 0 | 0 | 0.107976 | 0.058406 | 0.160643 | 0.354493 | 0.007409 | 0.006716 | 0.346405 | 0.000101 | 0.092308 | 0.117188 | 0 | 0.000006 | -7 | -5.6 | -7 | -6.1 | -7.2 |
Cc1ccccc1[C@@H]1C(=O)NCCN1Cc1ccc(F)c(Cl)c1 | Ccccccc6[C@@H]C=O)NCCN6CccccF)cCl)c6 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | [C@@H]14C(=O)NCCN12.c13ccc(F)c(Cl)c1.Cc1ccccc14.C23 | 0.26087 | 0.484544 | 0.20354 | 0.526841 | 0.157307 | 0.002361 | 0.07 | 0 | 0.000004 | 0.02 | 0.0598 | 0.152005 | 0.227414 | 0.00115 | 0.232945 | 0.044619 | 0.373893 | 0 | 0.239669 | 0.208 | 0 | 0.359366 | -8.8 | -7.4 | -9.7 | -8.5 | -8.5 |
CN1CC[C@@H](C(=O)N2CCCO[C@H](CNC(=O)C3CCCC3)C2)C1 | CNCC[C@@H]C=O)NCCCO[C@H]CNC=O)CCCCC5))))))))C7))))))))C5 | [C][N][C][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][O][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][S][C][Ring2][Ring1][#Branch1] | N14CCCO[C@H]9C1.CN1CC[C@@H]7C1.C18CCCC1.C47=O.C58=O.C69.N56 | 0.087227 | 0.256307 | 0.029412 | 0.5107 | 0.002968 | 0.132463 | 0.01 | 0 | 0 | 0.01 | 0.088197 | 0.070063 | 0.165558 | 0.104824 | 0.008331 | 0.003917 | 0.349502 | 0.000004 | 0.1 | 0.054422 | 0 | 0.000001 | -8.6 | -6.7 | -8.7 | -7.8 | -8.1 |
Cc1ccn2ncc(C(=O)Nc3cc4c(cc3Cl)OCO4)c2c1 | CcccnnccC=O)Ncccccc6Cl)))OCO5)))))))))c5c9 | [C][C][C][=C][N][N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][O][Ring1][Branch2][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccn2ncc7c2c1.c16cc2c(cc1Cl)OCO2.C57=O.N56 | 0.19244 | 0.144003 | 0.17094 | 0.586529 | 0.002117 | 0.176363 | 0.01 | 0 | 0.008652 | 0.02 | 0.030746 | 0.134633 | 0.097701 | 0.084299 | 0.085366 | 0.078665 | 0.464088 | 0.000645 | 0.135338 | 0.125926 | 0 | 0.048413 | -9.2 | -8 | -9.5 | -9.6 | -9.7 |
CO[C@H](C(=O)OCC(=O)NCC(=O)O)[C@@H]1CCOC1 | CO[C@H]C=O)OCC=O)NCC=O)O))))))))[C@@H]CCOC5 | [C][O][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@H1][C][C][O][C][Ring1][Branch1] | [C@H]47C2=O.[C@@H]17CCOC1.C5C3=O.C6C(=O)O.CO4.O25.N36 | 0.103704 | 0.006391 | 0.025 | 0.507345 | 0.001547 | 0.452793 | 0 | 0 | 0.00139 | 0 | 0.101816 | 0.054209 | 0.169828 | 0.635442 | 0.009018 | 0.000129 | 0.344432 | 0 | 0.062016 | 0.086614 | 0 | 0.001478 | -6 | -5.9 | -5.7 | -6.3 | -5.4 |
Cc1nnsc1C(=O)N[C@H]1CCC[C@@H](C(C)C)C1 | Ccnnsc5C=O)N[C@H]CCC[C@@H]CC)C))C6 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] | [C@H]13CCC[C@@H]5C1.Cc1nnsc14.C24=O.C5(C)C.N23 | 0.211382 | 0.107551 | 0.052174 | 0.512109 | 0.004591 | 0.053188 | 0 | 0 | 0.000012 | 0 | 0.184302 | 0.063953 | 0.193732 | 0.03404 | 0.158775 | 0.035816 | 0.351631 | 0.001794 | 0.08871 | 0.088 | 0 | 0.019583 | -7.4 | -6.7 | -7.7 | -7.9 | -8.2 |
C[C@H](O)CN[C@@H](CO)CNC(=O)c1ccnc(O)c1 | C[C@H]O)CN[C@@H]CO))CNC=O)cccncO)c6 | [C][C@H1][Branch1][C][O][C][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1] | c16ccnc(O)c1.[C@@H]4(C5)CO.C[C@H](O)C3.C26=O.N34.N25 | 0.462963 | 0.006131 | 0.088496 | 0.528613 | 0.00565 | 0.526408 | 0.02 | 0 | 0.000274 | 0.01 | 0.044699 | 0.065955 | 0.216015 | 0.673065 | 0.120958 | 0.000151 | 0.376571 | 0 | 0.087302 | 0.095238 | 0 | 0.020573 | -6.6 | -6.4 | -6.9 | -6.3 | -7.7 |
CCS(=O)(=O)NCCCN[C@@H](C)C[C@@H]1CCCC(=O)N1 | CCS=O)=O)NCCCN[C@@H]C)C[C@@H]CCCC=O)N6 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C@@H1][Branch1][C][C][C][C@@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1] | [C@@H]16CCCC(=O)N1.CCS5(=O)=O.C2CC3.[C@H]4(C)C6.N25.N34 | 0.181818 | 0.005792 | 0.058824 | 0.513732 | 0.001082 | 0.446555 | 0.03 | 0 | 0 | 0 | 0.127343 | 0.080828 | 0.144621 | 0.508403 | 0.007477 | 0.00218 | 0.354084 | 0.000001 | 0.102362 | 0.101563 | 0 | 0.000155 | -6 | -5.6 | -6.4 | -6.2 | -6.5 |
O=C(NC[C@@H]1C[C@@H]1C1CCOCC1)[C@H]1CCN(C2CCCCC2)C1 | O=CNC[C@@H]C[C@@H]3CCCOCC6)))))))))))[C@H]CCNCCCCCC6))))))C5 | [O][=C][Branch1][S][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1][C@H1][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O] | [C@@H]17C[C@@H]1C1CCOCC1.[C@H]16CCN5C1.C15CCCCC1.O=C36.N34.C47 | 0.085627 | 0.06879 | 0.014286 | 0.50667 | 0.005294 | 0.009654 | 0.01 | 0 | 0 | 0 | 0.079453 | 0.041239 | 0.165138 | 0.005787 | 0.007842 | 0.026362 | 0.343413 | 0 | 0.054054 | 0.039735 | 0 | 0 | -8.5 | -6.6 | -8.7 | -8 | -7.9 |
COCCCCNCCNC(=O)[C@@H]1CCS(=O)(=O)N1 | COCCCCNCCNC=O)[C@@H]CCS=O)=O)N5 | [C][O][C][C][C][C][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1] | [C@@H]17CCS(=O)(=O)N1.C3CCC4.C5C6.C27=O.CO3.N45.N26 | 0.151515 | 0.006363 | 0.024793 | 0.507796 | 0.001741 | 0.420402 | 0.01 | 0 | 0 | 0.01 | 0.071599 | 0.052232 | 0.123862 | 0.634468 | 0.006794 | 0.00013 | 0.345114 | 0 | 0.053435 | 0.077519 | 0 | 0.001146 | -5.7 | -4.8 | -4.7 | -5.6 | -6.1 |
COC(OC)C(=O)NC(C)(C)CS(C)(=O)=O | COCOC))C=O)NCC)C)CSC)=O)=O | [C][O][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | C4(C)(C)CS(C)(=O)=O.C23C1=O.CO2.O3C.N14 | 0.177778 | 0.00004 | 0.067308 | 0.254737 | 0.00078 | 0.241499 | 0.02 | 0 | 0.000857 | 0.01 | 0.061538 | 0.040139 | 0.052582 | 0.427712 | 0.006377 | 0.000393 | 0.340491 | 0 | 0.077586 | 0.067797 | 0 | 0.000452 | -5.4 | -4.5 | -4.9 | -4.9 | -4.8 |
NC(=O)[C@@H](OC(=O)c1cnc(-c2ccccc2)[nH]1)c1ccc(F)cc1 | NC=O)[C@@H]OC=O)ccnc-cccccc6))))))[nH]5)))))))ccccF)cc6 | [N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c15cnc7[nH]1.c17ccccc1.NC(=O)[C@@H]46.C35=O.O34 | 0.183007 | 0.450835 | 0.224138 | 0.53962 | 0.00104 | 0.524605 | 0.26 | 0 | 0.00018 | 0.04 | 0.014358 | 0.113213 | 0.074667 | 0.550112 | 0.089887 | 0.053934 | 0.393204 | 0.01345 | 0.164179 | 0.121429 | 0 | 0.25405 | -9.1 | -7.3 | -6.8 | -8.7 | -8.9 |
CN(C)c1ccc(CNS(=O)(=O)c2cn(C)c(=O)nc2O)cn1 | CNC)ccccCNS=O)=O)ccnC)c=O)nc6O))))))))))cn6 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][O][C][=N][Ring2][Ring1][Ring2] | S4(=O)(=O)c1cn(C)c(=O)nc1O.c15ccc6cn1.CN5C.C36.N34 | 0.269663 | 0.137325 | 0.166667 | 0.566474 | 0.000441 | 0.460025 | 0.03 | 0 | 0.000374 | 0 | 0.056969 | 0.127046 | 0.103474 | 0.746265 | 0.285133 | 0.000432 | 0.433782 | 0 | 0.204918 | 0.174603 | 0 | 0.048706 | -7.8 | -7.5 | -8.2 | -7.8 | -7.6 |
CC(C)O[C@@H](C(=O)NCCC(=O)OC(C)(C)C)c1ccccc1 | CCC)O[C@@H]C=O)NCCC=O)OCC)C)C))))))))cccccc6 | [C][C][Branch1][C][C][O][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.[C@@H]58C3=O.C7CC2=O.C6(C)(C)C.CC4C.O45.N37.O26 | 0.325581 | 0.008367 | 0.099174 | 0.510157 | 0.000433 | 0.17212 | 0 | 0 | 0 | 0.02 | 0.064062 | 0.087725 | 0.198582 | 0.091033 | 0.136042 | 0.061493 | 0.348681 | 0.000207 | 0.148438 | 0.121212 | 0 | 0.000571 | -7.5 | -6.1 | -7.3 | -6.9 | -7.6 |
Cc1cc(CN2C[C@H](CNC(=O)c3csnn3)[C@@H](O)C2)nn1C | CcccCNC[C@H]CNC=O)ccsnn5))))))))[C@@H]O)C5))))))nn5C | [C][C][=C][C][Branch2][Ring1][O][C][N][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C@@H1][Branch1][C][O][C][Ring1][#C][=N][N][Ring2][Ring1][Branch1][C] | Cc1cc8nn1C.N15C[C@H]9[C@@H](O)C1.c17csnn1.C47=O.C58.C69.N46 | 0.243728 | 0.330719 | 0.096774 | 0.526083 | 0.003712 | 0.496498 | 0.01 | 0 | 0.000002 | 0.01 | 0.0923 | 0.099258 | 0.180523 | 0.693025 | 0.338754 | 0.000934 | 0.372748 | 0 | 0.136364 | 0.118519 | 0 | 0.040017 | -8.1 | -7 | -7.6 | -7.9 | -8.7 |
C[C@H](NC(=O)COC(=O)C[C@H]1CCOC1)C(=O)N(C)C | C[C@H]NC=O)COC=O)C[C@H]CCOC5)))))))))))C=O)NC)C | [C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] | C[C@H]6C4=O.[C@H]17CCOC1.C3(=O)C5.C2(=O)C7.N4(C)C.N36.O25 | 0.149813 | 0.006336 | 0.02459 | 0.508264 | 0.000702 | 0.451889 | 0.01 | 0 | 0.000001 | 0 | 0.129076 | 0.05867 | 0.149306 | 0.469257 | 0.009158 | 0.000559 | 0.345821 | 0 | 0.103175 | 0.09375 | 0 | 0.007092 | -6.4 | -5.5 | -6.4 | -6.5 | -6.6 |
CC(=O)NCC(=O)N1CC(O)(CNC(=O)[C@@H]2CCN(C(C)=O)C2)C1 | CC=O)NCC=O)NCCO)CNC=O)[C@@H]CCNCC)=O))C5))))))))C4 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][C][Ring1][P] | N14CC%10(O)C1.[C@@H]19CCN6C1.C7C4=O.CC3=O.C59=O.C6(C)=O.N37.C8%10.N58 | 0.14966 | 0.107011 | 0.030534 | 0.510961 | 0.001256 | 0.49413 | 0 | 0 | 0 | 0 | 0.100419 | 0.06324 | 0.159387 | 0.602277 | 0.0083 | 0.000012 | 0.349896 | 0 | 0.095588 | 0.079137 | 0 | 0.003277 | -8 | -7 | -7.9 | -7.3 | -7.8 |
C[C@H](CNC(=O)CCc1ccoc1)NC(=O)CO[C@@H]1CCOC1 | C[C@H]CNC=O)CCcccoc5))))))))))NC=O)CO[C@@H]CCOC5 | [C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][C][=C][O][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C@@H1][C][C][O][C][Ring1][Branch1] | C2(=O)CC8.c18ccoc1.[C@@H]15CCOC1.C[C@@H]6C7.C3(=O)C4.N27.N36.O45 | 0.19244 | 0.1396 | 0.062016 | 0.52046 | 0.001862 | 0.512917 | 0.04 | 0 | 0 | 0 | 0.091954 | 0.083614 | 0.191894 | 0.612004 | 0.147619 | 0.003937 | 0.364251 | 0.00005 | 0.094203 | 0.117647 | 0 | 0.006117 | -7.5 | -6 | -7 | -6.6 | -6.9 |
C[S@@+]([O-])c1ccc(C(=O)NCc2cccc(C#N)c2)cc1 | C[S@@+][O-])ccccC=O)NCcccccC#N))c6)))))))))cc6 | [C][S@@+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | C[S@@+]([O-])c1ccc5cc1.c16cccc(C#N)c1.C35=O.N34.C46 | 0.298039 | 0.134331 | 0.192661 | 0.52639 | 0.004347 | 0.400709 | 0.04 | 0 | 0.00435 | 0.01 | 0.020141 | 0.09359 | 0.135314 | 0.293085 | 0.219971 | 0.029663 | 0.373211 | 0.211497 | 0.16129 | 0.124031 | 0 | 0.127017 | -8.3 | -7.3 | -8.1 | -7.9 | -8.5 |
COc1cc(C#N)ccc1OCC(=O)N[C@H]1C=C[C@H](CO)C1 | COcccC#N))ccc6OCC=O)N[C@H]C=C[C@H]CO))C5 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C@H1][C][=C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1] | c14cc(C#N)ccc15.[C@H]16C=C[C@H]7C1.C3C2=O.CO4.O35.N26.C7O | 0.306513 | 0.146383 | 0.108333 | 0.522277 | 0.000358 | 0.534969 | 0.01 | 0 | 0.000033 | 0 | 0.064062 | 0.099245 | 0.241497 | 0.676474 | 0.121084 | 0.007087 | 0.366996 | 0.003133 | 0.122137 | 0.138462 | 0 | 0.201685 | -7.1 | -6.1 | -7.8 | -7.1 | -7.2 |
CCc1ccccc1CN1C[C@@H](NC(=O)[C@H]2CC2(F)F)C(C)(C)C1 | CCcccccc6CNC[C@@H]NC=O)[C@H]CC3F)F))))))CC)C)C5 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C] | N14C[C@@H]5C(C)(C)C1.c17ccccc18.[C@H]16CC1(F)F.C36=O.CC7.C48.N35 | 0.333333 | 0.428174 | 0.105691 | 0.513531 | 0.063635 | 0.002212 | 0.01 | 0 | 0 | 0.02 | 0.122187 | 0.109691 | 0.258567 | 0.001253 | 0.134331 | 0.03097 | 0.35378 | 0 | 0.181102 | 0.143939 | 0 | 0.002221 | -8.7 | -6.9 | -9.3 | -8.2 | -8 |
C#CCNCc1nnc2n1CC[C@@H](NC(=O)[C@H]1CCNC(=O)C1)CC2 | C#CCNCcnncn5CC[C@@H]NC=O)[C@H]CCNC=O)C6))))))))CC7 | [C][#C][C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][P] | c18nnc2n1CC[C@@H]6CC2.[C@H]17CCNC(=O)C1.C#CC4.C37=O.N45.C58.N36 | 0.152381 | 0.28233 | 0.051471 | 0.524855 | 0.005448 | 0.48339 | 0.07 | 0 | 0 | 0.03 | 0.085352 | 0.081842 | 0.14245 | 0.650059 | 0.135128 | 0.000379 | 0.370892 | 0 | 0.090278 | 0.089655 | 0 | 0.005981 | -8 | -6.8 | -8.5 | -7.6 | -7.8 |
CCN(c1ccccc1N)c1ccccc1C(=O)O | CCNcccccc6N)))))))cccccc6C=O)O | [C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | c13ccccc1N.c14ccccc15.N234.C5(=O)O.CC2 | 0.203922 | 0.161474 | 0.180952 | 0.516748 | 0.002455 | 0.239897 | 0.03 | 0 | 0.002809 | 0 | 0.030812 | 0.10334 | 0.125 | 0.104661 | 0.262613 | 0.07043 | 0.358642 | 0.002935 | 0.2 | 0.130081 | 0 | 0.127557 | -7 | -5.9 | -7.2 | -7 | -6.8 |
Cc1cccn2cc(CN3CC[C@H](C)[C@@H](n4ccnc4)C3)nc12 | CccccnccCNCC[C@H]C)[C@@H]nccnc5)))))C6)))))))nc95 | [C][C][=C][C][=C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1cccn2cc6nc12.N15CC[C@H](C)[C@@H]7C1.n17ccnc1.C56 | 0.255319 | 0.120725 | 0.121951 | 0.533422 | 0.028658 | 0.007088 | 0.05 | 0 | 0 | 0 | 0.096976 | 0.113002 | 0.252598 | 0.003956 | 0.108268 | 0.029136 | 0.383838 | 0.000004 | 0.169231 | 0.108696 | 0 | 0.032586 | -9.1 | -7.2 | -6.3 | -8 | -7.7 |
COc1cc(CO)cc(Nc2cc(F)c(F)c(F)c2)c1 | COcccCO))ccNcccF)cF)cF)c6)))))))c6 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c15cc(F)c(F)c(F)c1.c13cc4cc6c1.CO3.C6O.N45 | 0.273092 | 0.126715 | 0.145455 | 0.537826 | 0.014661 | 0.00941 | 0 | 0.00002 | 0.086024 | 0.02 | 0.02439 | 0.084855 | 0.13 | 0.004944 | 0.203279 | 0.02919 | 0.390493 | 0.000001 | 0.111111 | 0.137097 | 0 | 0.008511 | -7.8 | -7.2 | -8 | -7.8 | -8.6 |
C[C@H](C(=O)N[C@@H](C)CN[C@@H]1CCCN(C)C1=O)c1ccccc1 | C[C@H]C=O)N[C@@H]C)CN[C@@H]CCCNC)C6=O))))))))))))cccccc6 | [C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C@@H]15CCCN(C)C1=O.c16ccccc1.C[C@@H]6C2=O.[C@H]3(C)C4.N23.N45 | 0.376471 | 0.153895 | 0.106557 | 0.511256 | 0.001388 | 0.150936 | 0.01 | 0 | 0 | 0.01 | 0.134146 | 0.131968 | 0.223301 | 0.107905 | 0.148886 | 0.010864 | 0.350343 | 0.001694 | 0.201613 | 0.136364 | 0 | 0.000907 | -7.9 | -6.8 | -8.2 | -8.2 | -8.6 |
C=CC[C@H](C)NC(=O)NCCN1c2ccccc2C[C@H]1C | C=CC[C@H]C)NC=O)NCCNcccccc6C[C@H]9C | [C][=C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C] | N17c2ccccc2C[C@H]1C.C=CC[C@@H]5C.C34=O.C6C7.N35.N46 | 0.31746 | 0.157205 | 0.092437 | 0.506491 | 0.008505 | 0.016967 | 0 | 0 | 0 | 0 | 0.08642 | 0.096394 | 0.222802 | 0.010709 | 0.127803 | 0.027751 | 0.343142 | 0.00005 | 0.170732 | 0.115385 | 0 | 0.00894 | -7.4 | -6.2 | -8 | -7 | -7.3 |
CCOC1CC2(C1)C[C@@H]2NC(=O)C[C@H]1CCc2ccccc2C1 | CCOCCCC4)C[C@@H]3NC=O)C[C@H]CCcccccc6C%10 | [C][C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | [C@H]17CCc2ccccc2C1.C15CC2(C1)C[C@@H]26.C3(=O)C7.CC4.O45.N36 | 0.29304 | 0.156864 | 0.07874 | 0.508853 | 0.009559 | 0.007051 | 0.03 | 0 | 0 | 0 | 0.10401 | 0.106609 | 0.26936 | 0.003215 | 0.147619 | 0.041115 | 0.346711 | 0 | 0.152672 | 0.134328 | 0 | 0.000686 | -9.1 | -6.7 | -8.4 | -8.9 | -9.1 |
CCc1nnc(CNC(=O)[C@H](C)[C@H](O)CC)s1 | CCcnncCNC=O)[C@H]C)[C@H]O)CC)))))))s5 | [C][C][C][=N][N][=C][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C][S][Ring1][#C] | C2(=O)[C@H](C)[C@H](O)CC.c14nnc5s1.CC4.C35.N23 | 0.284444 | 0.006022 | 0.044643 | 0.524074 | 0.00354 | 0.296311 | 0 | 0 | 0.000898 | 0 | 0.078811 | 0.045502 | 0.146435 | 0.30023 | 0.146421 | 0.006299 | 0.369711 | 0.009835 | 0.07377 | 0.081967 | 0 | 0.008098 | -6.5 | -5.8 | -6.6 | -6.1 | -6.5 |
CCC(CO)(CO)NC(=O)Nc1ccc2c(c1)C(=O)NC2=O | CCCCO))CO))NC=O)Ncccccc6)C=O)NC5=O | [C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O] | c16ccc2c(c1)C(=O)NC2=O.CCC5(CO)CO.C34=O.N35.N46 | 0.395062 | 0.156526 | 0.12931 | 0.525153 | 0.001549 | 0.514203 | 0.14 | 0 | 0.00038 | 0.01 | 0.032891 | 0.116853 | 0.163137 | 0.680375 | 0.116821 | 0.00098 | 0.371342 | 0 | 0.141732 | 0.15873 | 0 | 0.068944 | -8.2 | -6.4 | -8.1 | -8.5 | -8.2 |
COc1cc(CC(=O)NCC2CC(N[C@@H](C)C(N)=O)C2)ccn1 | COcccCC=O)NCCCCN[C@@H]C)CN)=O))))C4))))))))ccn6 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][N][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Branch1] | c14cc9ccn1.C18CC7C1.[C@H]6(C)C(N)=O.C9C3=O.CO4.N35.C58.N67 | 0.266667 | 0.150186 | 0.098361 | 0.527876 | 0.004584 | 0.529447 | 0.11 | 0 | 0 | 0.05 | 0.094498 | 0.088409 | 0.206151 | 0.723315 | 0.154088 | 0.001376 | 0.375457 | 0 | 0.112782 | 0.128788 | 0 | 0.012424 | -7.5 | -6.1 | -8.1 | -7.5 | -7.4 |
CN1CCOC[C@@H]1C(=O)NCCNCC(=O)NCC1CCC1 | CNCCOC[C@@H]6C=O)NCCNCC=O)NCCCCC4 | [C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2] | CN1CCOC[C@@H]18.C6C3=O.C19CCC1.C28=O.C4C5.N24.N56.N37.C79 | 0.137457 | 0.113082 | 0.031008 | 0.510199 | 0.003242 | 0.427641 | 0 | 0 | 0 | 0 | 0.089622 | 0.067562 | 0.147034 | 0.460628 | 0.008375 | 0.000179 | 0.348745 | 0 | 0.088889 | 0.064748 | 0 | 0.000078 | -6.1 | -5 | -6.7 | -6.5 | -7 |
C=C(C)CCC(=O)N[C@@H]1CN([C@H](C)c2ccccc2F)C[C@@H]1O | C=CC)CCC=O)N[C@@H]CN[C@H]C)cccccc6F))))))))C[C@@H]5O | [C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C@@H1][Ring1][=C][O] | C=C(C)CCC3=O.[C@@H]15CN4C[C@@H]1O.c16ccccc1F.[C@H]46C.N35 | 0.341085 | 0.15454 | 0.098361 | 0.512284 | 0.015206 | 0.055379 | 0.01 | 0 | 0 | 0.02 | 0.105753 | 0.09761 | 0.27529 | 0.033965 | 0.140229 | 0.030224 | 0.351896 | 0.001229 | 0.15625 | 0.128788 | 0 | 0.007823 | -8.1 | -6.8 | -8.7 | -7.5 | -8 |
CN(CC(=O)NC(N)=O)[C@@H]1CCN(C(=O)[C@H]2CCCCO2)C1 | CNCC=O)NCN)=O)))))[C@@H]CCNC=O)[C@H]CCCCO6)))))))C5 | [C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][=N] | [C@@H]17CCN5C1.[C@H]18CCCCO1.C6C3=O.CN67.C4(N)=O.C58=O.N34 | 0.094276 | 0.102825 | 0.03937 | 0.509134 | 0.001354 | 0.520436 | 0.03 | 0 | 0 | 0 | 0.090709 | 0.059425 | 0.19376 | 0.653419 | 0.008853 | 0.00038 | 0.347136 | 0 | 0.089552 | 0.057554 | 0 | 0.003417 | -7.8 | -6.9 | -8.4 | -7.8 | -8.3 |
CN(C[C@@H]1OCCc2ccccc21)C(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 | CNC[C@@H]OCCcccccc6%10)))))))))))C=O)N[C@@H]C[C@H]OCCC[C@H]86 | [C][N][Branch1][S][C][C@@H1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][C@H1][O][C][C][C][C@H1][Ring1][Branch2][Ring1][=Branch1] | C5[C@@H]1OCCc2ccccc21.[C@@H]16C[C@H]2OCCC[C@H]12.CN35.C34=O.N46 | 0.280702 | 0.145989 | 0.076336 | 0.51462 | 0.004691 | 0.045074 | 0.04 | 0 | 0 | 0.01 | 0.093761 | 0.092474 | 0.306699 | 0.025807 | 0.136213 | 0.028723 | 0.355426 | 0.000256 | 0.156716 | 0.114286 | 0 | 0.002025 | -9.3 | -6.8 | -9.4 | -8.9 | -8.6 |
COc1ccc(C(=O)NCC2(O)CN(C(=O)[C@H]3CCCO3)C2)cn1 | COccccC=O)NCCO)CNC=O)[C@H]CCCO5))))))C4)))))))cn6 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][N][C][=N][Ring2][Ring1][=Branch1] | c16ccc9cn1.C1%10(O)CN5C1.[C@H]18CCCO1.C49=O.C58=O.CO6.N47.C7%10 | 0.255319 | 0.377964 | 0.095238 | 0.53214 | 0.003508 | 0.567406 | 0.01 | 0 | 0 | 0.01 | 0.090202 | 0.096425 | 0.24739 | 0.703369 | 0.151454 | 0.00069 | 0.3819 | 0 | 0.117647 | 0.133333 | 0 | 0.055548 | -8.3 | -7.2 | -8.2 | -7.7 | -7.9 |
Cc1noc(C)c1CC(=O)NCC1CN(C(=O)[C@@H]2CCCC2(C)C)C1 | CcnocC)c5CC=O)NCCCNC=O)[C@@H]CCCC5C)C)))))))C4 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][Ring1][=N] | Cc1noc(C)c18.[C@@H]16CCCC1(C)C.C17CN4C1.C8C3=O.C46=O.N35.C57 | 0.204082 | 0.35218 | 0.069231 | 0.526334 | 0.00177 | 0.368074 | 0.02 | 0 | 0 | 0.02 | 0.131342 | 0.083051 | 0.184848 | 0.254435 | 0.159523 | 0.033988 | 0.373128 | 0.002189 | 0.108696 | 0.149254 | 0 | 0.000026 | -8.3 | -6.7 | -9.1 | -7.9 | -9.3 |
Cc1ccc([C@@H](O)[C@H](C)NC2CCN(C(=O)OCC(C)C)CC2)cc1 | Ccccc[C@@H]O)[C@H]C)NCCCNC=O)OCCC)C)))))CC6)))))))))cc6 | [C][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.C17CCN4CC1.[C@H]8(O)[C@@H]6C.C5C(C)C.C34=O.N67.O35 | 0.434109 | 0.142292 | 0.147541 | 0.518965 | 0.003281 | 0.164908 | 0.01 | 0 | 0 | 0 | 0.131832 | 0.107355 | 0.270485 | 0.057654 | 0.158846 | 0.084503 | 0.361992 | 0 | 0.166667 | 0.165414 | 0 | 0 | -8.5 | -6.8 | -8.4 | -7.9 | -8.5 |
CC(C)N(C)c1ccccc1NC(=O)[C@@H]1C[C@H](C)CC(=O)N1 | CCC)NC)cccccc6NC=O)[C@@H]C[C@H]C)CC=O)N6 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | [C@@H]16C[C@H](C)CC(=O)N1.c14ccccc15.CC3C.N34C.C26=O.N25 | 0.294574 | 0.160904 | 0.10084 | 0.513292 | 0.000257 | 0.135401 | 0.02 | 0 | 0 | 0.01 | 0.147147 | 0.122988 | 0.208835 | 0.094467 | 0.132289 | 0.03168 | 0.353418 | 0.008411 | 0.178862 | 0.15873 | 0 | 0.008153 | -8.3 | -6.5 | -8.5 | -7.8 | -7.2 |
Cc1ncc(C(=O)N2CC[C@H](NCC[C@@H]3CCOC3)[C@@H]2C)[nH]1 | CcnccC=O)NCC[C@H]NCC[C@@H]CCOC5))))))))[C@@H]5C)))))))[nH]5 | [C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][N][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C@@H1][Ring1][=N][C][NH1][Ring2][Ring1][Branch1] | N14CC[C@H]6[C@@H]1C.Cc1ncc7[nH]1.[C@@H]18CCOC1.C47=O.C5C8.N56 | 0.198582 | 0.319941 | 0.063492 | 0.515333 | 0.00717 | 0.282093 | 0.05 | 0 | 0 | 0.02 | 0.121349 | 0.088409 | 0.241497 | 0.212346 | 0.149532 | 0.009777 | 0.356503 | 0.005136 | 0.104478 | 0.103704 | 0 | 0.001926 | -7.3 | -6.4 | -7.5 | -7 | -7 |
Cc1cccnc1[C@H](NC(=O)N1CC[C@@H](CCN)C1)C(C)C | Cccccnc6[C@H]NC=O)NCC[C@@H]CCN)))C5)))))))CC)C | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring2][C][C][N][C][Ring1][Branch2][C][Branch1][C][C][C] | Cc1cccnc15.N13CC[C@@H]6C1.[C@H]45C(C)C.C23=O.C6CN.N24 | 0.310078 | 0.151454 | 0.1 | 0.515863 | 0.006767 | 0.322893 | 0.09 | 0 | 0 | 0.01 | 0.131928 | 0.092833 | 0.203883 | 0.189063 | 0.14618 | 0.042908 | 0.357304 | 0.003494 | 0.140625 | 0.122137 | 0 | 0.000251 | -7.6 | -6.8 | -7.4 | -6.8 | -6.6 |
Cc1noc(CCCNC(=O)N2CCCc3sccc3C2)n1 | CcnocCCCNC=O)NCCCcsccc5C%10)))))))))))))))n5 | [C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | N15CCCc2sccc2C1.Cc1noc7n1.C7CC6.C45=O.N46 | 0.212766 | 0.345033 | 0.097561 | 0.541857 | 0.012417 | 0.287615 | 0.01 | 0 | 0.000003 | 0.01 | 0.055674 | 0.103513 | 0.162999 | 0.191883 | 0.340151 | 0.04331 | 0.396583 | 0.068756 | 0.137405 | 0.12782 | 0 | 0.09763 | -8.5 | -6.8 | -8.6 | -7.3 | -7.5 |
CC[C@H](C)CCNC(=O)CCOc1ccc(F)cc1 | CC[C@H]C)CCNC=O)CCOccccF)cc6 | [C][C][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.CC[C@H](C)CC5.C2(=O)CC3.N25.O34 | 0.3 | 0.00781 | 0.117117 | 0.515459 | 0.000134 | 0.006339 | 0.02 | 0 | 0 | 0 | 0.051282 | 0.085009 | 0.25641 | 0.003457 | 0.131242 | 0.040681 | 0.356694 | 0.000001 | 0.121951 | 0.177966 | 0 | 0.041744 | -6.4 | -5.7 | -6.3 | -6.5 | -7.3 |
CC[C@@H](CC(F)(F)F)NC(=O)N(C)[C@H](CC)CO | CC[C@@H]CCF)F)F)))NC=O)NC)[C@H]CC))CO | [C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][Ring1][C][C][C][O] | CC[C@H]3CC(F)(F)F.[C@@H]4(CC)CO.C12=O.N24C.N13 | 0.202532 | 0.000039 | 0.083333 | 0.50859 | 0.002478 | 0.039792 | 0 | 0 | 0.000035 | 0.01 | 0.063436 | 0.026769 | 0.088417 | 0.03068 | 0.007024 | 0.010454 | 0.346314 | 0.007001 | 0.065041 | 0.056 | 0 | 0.004619 | -5.8 | -5.2 | -6 | -5.9 | -6.8 |
CC[C@@H](OC)C(=O)N[C@H](C)CN(C)C(=O)c1ccn(C)c(=O)c1 | CC[C@@H]OC))C=O)N[C@H]C)CNC)C=O)cccnC)c=O)c6 | [C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2] | c17ccn(C)c(=O)c1.CC[C@@H]4C2=O.[C@@H]5(C)C6.N36C.C37=O.O4C.N25 | 0.272727 | 0.00754 | 0.090909 | 0.516593 | 0.000277 | 0.427677 | 0.01 | 0 | 0 | 0.02 | 0.06482 | 0.098356 | 0.177986 | 0.445005 | 0.150849 | 0.002403 | 0.358408 | 0.000008 | 0.140625 | 0.122137 | 0 | 0.004399 | -7 | -5.5 | -5.4 | -6.7 | -6.4 |
CCC[C@@H](CC(C)C)C(=O)NCCc1ccon1 | CCC[C@@H]CCC)C)))C=O)NCCcccon5 | [C][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][O][N][=Ring1][Branch1] | CCC[C@@H](CC(C)C)C2=O.c14ccon1.C3C4.N23 | 0.270042 | 0.006703 | 0.061404 | 0.514231 | 0.002973 | 0.059146 | 0 | 0 | 0 | 0 | 0.074522 | 0.063651 | 0.168067 | 0.037392 | 0.148735 | 0.038486 | 0.354839 | 0.000805 | 0.08 | 0.088 | 0 | 0.007928 | -6.3 | -5.8 | -6.3 | -6.1 | -6.7 |
CCc1ccoc1C(=O)N[C@H](C)CNc1nc2c(F)cccc2o1 | CCcccoc5C=O)N[C@H]C)CNcnccF)cccc6o9 | [C][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c16nc2c(F)cccc2o1.c18ccoc17.[C@@H]4(C)C5.C37=O.CC8.N34.N56 | 0.286738 | 0.411527 | 0.14876 | 0.554207 | 0.001675 | 0.420207 | 0.01 | 0 | 0.000007 | 0 | 0.043011 | 0.109212 | 0.152466 | 0.23579 | 0.107844 | 0.11917 | 0.415246 | 0.001089 | 0.150376 | 0.140741 | 0 | 0.334542 | -8.5 | -7.2 | -8.2 | -8.2 | -7.9 |
Cc1cc(C)c(C(=O)NC[C@@H]2CCCSC2)cc1C=O | CcccC)cC=O)NC[C@@H]CCCSC6)))))))))cc6C=O | [C][C][=C][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][S][C][Ring1][=Branch1][C][=C][Ring1][P][C][=O] | Cc1cc(C)c5cc1C=O.[C@@H]16CCCSC1.C35=O.N34.C46 | 0.289157 | 0.131163 | 0.094828 | 0.532346 | 0.004086 | 0.024339 | 0.03 | 0 | 0.000001 | 0.01 | 0.10309 | 0.090162 | 0.212202 | 0.011171 | 0.13463 | 0.0453 | 0.382212 | 0.000055 | 0.146341 | 0.136 | 0 | 0.081383 | -8.6 | -7.1 | -8.3 | -8.1 | -8.5 |
Cc1cc(C(=O)N(C)C[C@H](C)NC(=O)[C@@H]2CCN(C)C2)ns1 | CcccC=O)NC)C[C@H]C)NC=O)[C@@H]CCNC)C5)))))))))))ns5 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=N][S][Ring2][Ring1][Branch1] | Cc1cc7ns1.[C@@H]18CCN(C)C1.C5[C@@H]6C.C37=O.N35C.C48=O.N46 | 0.222222 | 0.128995 | 0.082645 | 0.525659 | 0.005311 | 0.183151 | 0.01 | 0 | 0 | 0.01 | 0.126582 | 0.093551 | 0.149206 | 0.159675 | 0.151521 | 0.005064 | 0.372107 | 0.001162 | 0.16 | 0.114504 | 0 | 0.009193 | -6.9 | -5.6 | -7.2 | -6.9 | -6.8 |
CC(C)[C@@H](C(=O)O)C(=O)Nc1nnc(C2CC2)n1C | CCC)[C@@H]C=O)O))C=O)NcnncCCC3)))n5C | [C][C][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C] | CC(C)[C@H](C3=O)C(=O)O.c14nnc5n1C.C15CC1.N34 | 0.174603 | 0.118836 | 0.061404 | 0.522624 | 0.001856 | 0.432287 | 0.03 | 0 | 0.0011 | 0 | 0.151749 | 0.071485 | 0.113695 | 0.668583 | 0.168584 | 0.005594 | 0.367521 | 0.000868 | 0.08871 | 0.088 | 0 | 0.018766 | -7 | -5.8 | -5.9 | -7.2 | -7.2 |
C=CCN[C@H](C)[C@H]1CN(C(=O)CN2CCNC(=O)C2)CCO1 | C=CCN[C@H]C)[C@H]CNC=O)CNCCNC=O)C6))))))))CCO6 | [C][=C][C][N][C@H1][Branch1][C][C][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][O][Ring1][S] | [C@H]17CN3CCO1.N16CCNC(=O)C1.C3(=O)C6.C=CC4.[C@H]57C.N45 | 0.152778 | 0.102426 | 0.039063 | 0.508001 | 0.003191 | 0.326182 | 0.03 | 0 | 0 | 0.02 | 0.089622 | 0.085525 | 0.170281 | 0.285958 | 0.007012 | 0.000127 | 0.345424 | 0 | 0.122137 | 0.088235 | 0 | 0.000927 | -7.4 | -6.4 | -7 | -7.7 | -7.5 |
CCCC(=O)NCC1CN(C(=O)[C@H]2CCNC(=O)C2)C1 | CCCC=O)NCCCNC=O)[C@H]CCNC=O)C6)))))))C4 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][=N] | [C@H]16CCNC(=O)C1.CCCC3=O.C17CN4C1.C46=O.N35.C57 | 0.115942 | 0.126715 | 0.041322 | 0.507287 | 0.000953 | 0.392479 | 0.04 | 0 | 0 | 0.01 | 0.110838 | 0.090097 | 0.142361 | 0.343333 | 0.008655 | 0.000994 | 0.344344 | 0 | 0.085271 | 0.084615 | 0 | 0.011453 | -7.4 | -6.3 | -7.8 | -7.4 | -7.6 |
CCn1nccc1CNC(=O)NC1C[C@@H](C)O[C@H](C)C1 | CCnnccc5CNC=O)NCC[C@@H]C)O[C@H]C)C6 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2] | C15C[C@@H](C)O[C@H](C)C1.n16nccc17.C23=O.CC6.C47.N24.N35 | 0.214559 | 0.126182 | 0.067227 | 0.520357 | 0.006064 | 0.202471 | 0.04 | 0 | 0 | 0 | 0.117698 | 0.079623 | 0.153453 | 0.176137 | 0.144622 | 0.01276 | 0.364096 | 0.030611 | 0.101563 | 0.109375 | 0 | 0.007906 | -7.2 | -7.3 | -7.1 | -7.3 | -6.9 |
CCCN(C(=O)NCCNS(=O)(=O)NC(C)C)[C@@H]1CCNC1 | CCCNC=O)NCCNS=O)=O)NCC)C)))))))))[C@@H]CCNC5 | [C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C@@H1][C][C][N][C][Ring1][Branch1] | N6S(=O)(=O)N7.[C@@H]18CCNC1.CCC4.N248.C23=O.C5C6.C7(C)C.N35 | 0.188406 | 0.006179 | 0.048 | 0.505821 | 0.002014 | 0.429517 | 0.03 | 0 | 0 | 0.02 | 0.125958 | 0.070186 | 0.105182 | 0.61661 | 0.008003 | 0.000599 | 0.342129 | 0 | 0.10687 | 0.081481 | 0 | 0.000007 | -6.2 | -5.3 | -6.8 | -6.4 | -6.4 |
C[C@@H](C(N)=O)N1CCN(C(=O)[C@H]2COC(=O)N2)CC1 | C[C@@H]CN)=O))NCCNC=O)[C@H]COC=O)N5))))))CC6 | [C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C] | N14CCN3CC1.[C@H]15COC(=O)N1.C[C@H]4C(N)=O.C35=O | 0.11985 | 0.112321 | 0.051282 | 0.508393 | 0.002814 | 0.456014 | 0.06 | 0 | 0.001246 | 0 | 0.101816 | 0.097951 | 0.164875 | 0.654787 | 0.007335 | 0.000033 | 0.346017 | 0 | 0.113821 | 0.078125 | 0 | 0.005748 | -7.2 | -6 | -7.3 | -7.2 | -7.5 |
CCC(=O)N[C@@H](C)[C@H]1CCCN(C(=O)c2ccc(Cl)c(C)c2)C1 | CCC=O)N[C@@H]C)[C@H]CCCNC=O)ccccCl)cC)c6)))))))C6 | [C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S] | c16ccc(Cl)c(C)c1.[C@H]17CCCN4C1.CCC3=O.[C@@H]57C.C46=O.N35 | 0.341085 | 0.167333 | 0.116667 | 0.516107 | 0.000357 | 0.037081 | 0.02 | 0 | 0 | 0.01 | 0.121951 | 0.113426 | 0.287841 | 0.013316 | 0.163045 | 0.071339 | 0.357673 | 0.000001 | 0.165354 | 0.137405 | 0 | 0.007823 | -9 | -6.4 | -8.9 | -7.8 | -8.7 |
CCN1C[C@H](C(=O)N(C)CCN(C)CC(=O)N2CCCC2)CC1=O | CCNC[C@H]C=O)NC)CCNC)CC=O)NCCCC5))))))))))))CC5=O | [C][C][N][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch1][=O] | N19C[C@H]8CC1=O.N14CCCC1.C7C4=O.C38=O.N35C.C5C6.N67C.CC9 | 0.117647 | 0.130576 | 0.037879 | 0.508456 | 0.002916 | 0.165738 | 0.03 | 0 | 0 | 0.02 | 0.102062 | 0.091881 | 0.170472 | 0.12464 | 0.008227 | 0.00083 | 0.346111 | 0 | 0.143939 | 0.085714 | 0 | 0.000006 | -7.3 | -6 | -5.7 | -6.6 | -6.8 |
CCn1cc(CC(=O)N2C[C@H](CNCc3nncn3C)C[C@H]2C)nn1 | CCnccCC=O)NC[C@H]CNCcnncn5C)))))))))C[C@H]5C))))))))nn5 | [C][C][N][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][=C][C][N][=N][Ring2][Ring1][#Branch1] | N14C[C@H]%10C[C@H]1C.n17cc8nn1.c19nncn1C.C8C4=O.CC7.C5%10.N56.C69 | 0.213333 | 0.348155 | 0.059701 | 0.529665 | 0.008197 | 0.491431 | 0.04 | 0 | 0 | 0.01 | 0.092737 | 0.087875 | 0.198646 | 0.628146 | 0.368782 | 0.001295 | 0.378161 | 0 | 0.106383 | 0.090278 | 0 | 0.000294 | -8 | -6.8 | -8 | -7.8 | -8.1 |
CO[C@H]1CCN(CC(=O)N=S(C)(C)=O)[C@H](C(=O)O)C1 | CO[C@H]CCNCC=O)N=SC)C)=O)))))[C@H]C=O)O))C6 | [C][O][C@H1][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][=S][Branch1][C][C][Branch1][C][C][=O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][P] | [C@H]12CCN3[C@H]4C1.C3C(=O)N=S(C)(C)=O.C4(=O)O.CO2 | 0.139535 | 0.006185 | 0.052174 | 0.509285 | 0.001871 | 0.451755 | 0 | 0 | 0.000062 | 0.02 | 0.144216 | 0.073077 | 0.156028 | 0.645886 | 0.009347 | 0.000855 | 0.347364 | 0 | 0.106557 | 0.088 | 0 | 0.003818 | -6.5 | -5.3 | -7 | -6.5 | -6.1 |
CCOc1cccc(NC(=O)c2nc[nH]c2C(F)(F)F)n1 | CCOcccccNC=O)cnc[nH]c5CF)F)F)))))))))n6 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C] | c15cccc6n1.c17nc[nH]c18.C8(F)(F)F.C37=O.CC4.O45.N36 | 0.209738 | 0.153416 | 0.194444 | 0.551325 | 0.000981 | 0.370469 | 0.09 | 0.000327 | 0.233838 | 0 | 0.020378 | 0.102986 | 0.107425 | 0.325187 | 0.273861 | 0.026843 | 0.410891 | 0.073742 | 0.108527 | 0.125 | 0 | 0.002237 | -7.6 | -6.8 | -8.2 | -7.4 | -8.3 |
NC(=O)C(=O)NCC1(NC(=O)CCc2ccsc2)CCC1 | NC=O)C=O)NCCNC=O)CCcccsc5)))))))))CCC4 | [N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][=C] | NC(=O)C3=O.C167CCC1.C4(=O)CC8.c18ccsc1.N35.C57.N46 | 0.192593 | 0.130065 | 0.066116 | 0.515359 | 0.000598 | 0.51699 | 0.03 | 0 | 0.000057 | 0 | 0.055902 | 0.072685 | 0.171717 | 0.699175 | 0.143325 | 0.002324 | 0.356542 | 0.000001 | 0.1 | 0.116279 | 0 | 0.061915 | -7.2 | -6 | -7.5 | -7.3 | -6.6 |
C[C@@H](NC(=O)Cn1cncn1)C1CN(Cc2cc(C#N)ccc2F)C1 | C[C@@H]NC=O)Cncncn5))))))))CCNCcccC#N))ccc6F))))))))C4 | [C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C][C][N][Branch1][#C][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F][C][Ring1][=C] | c18cc(C#N)ccc1F.n16cncn1.C17CN5C1.C3(=O)C6.C[C@@H]47.N34.C58 | 0.297872 | 0.349482 | 0.128 | 0.547376 | 0.003353 | 0.512508 | 0.03 | 0 | 0 | 0.08 | 0.064516 | 0.102459 | 0.208909 | 0.586713 | 0.318689 | 0.006904 | 0.404924 | 0.004112 | 0.148148 | 0.114286 | 0 | 0.168936 | -8.3 | -6.4 | -6.1 | -8.1 | -7.7 |
Cc1noc([C@H](C)NC[C@@H]2CN(C(=O)c3ccnn3C)C[C@H]2C)n1 | Ccnoc[C@H]C)NC[C@@H]CNC=O)cccnn5C)))))))C[C@H]5C)))))))))n5 | [C][C][=N][O][C][Branch2][Ring1][=N][C@H1][Branch1][C][C][N][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C@H1][Ring1][=N][C][=N][Ring2][Ring1][#Branch1] | [C@@H]19CN4C[C@H]1C.Cc1noc8n1.c17ccnn1C.[C@@H]58C.C47=O.N56.C69 | 0.272401 | 0.340997 | 0.086614 | 0.527237 | 0.002663 | 0.474611 | 0.08 | 0 | 0 | 0.02 | 0.102815 | 0.104447 | 0.212471 | 0.60377 | 0.349215 | 0.008171 | 0.374492 | 0.003031 | 0.117647 | 0.125 | 0 | 0.007311 | -8.6 | -7 | -8.5 | -7.7 | -8.1 |
C[C@H]1CN(C(=O)c2cc(O)nc(C3CC3)n2)C[C@@H](CO)O1 | C[C@H]CNC=O)cccO)ncCCC3)))n6)))))))C[C@@H]CO))O6 | [C][C@H1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2][C][C@@H1][Branch1][Ring1][C][O][O][Ring2][Ring1][Ring2] | C[C@H]1CN4C[C@@H]6O1.c15cc(O)nc7n1.C45=O.C17CC1.C6O | 0.263566 | 0.282843 | 0.075 | 0.52322 | 0.002893 | 0.498619 | 0.02 | 0 | 0.000048 | 0 | 0.121066 | 0.088561 | 0.192851 | 0.651079 | 0.138429 | 0.002084 | 0.368421 | 0.000003 | 0.1 | 0.099237 | 0 | 0.065202 | -7.2 | -6 | -7.8 | -7.6 | -7.2 |
O=C(NC[C@@H]1CCCN(C[C@@H]2CCS(=O)(=O)C2)C1)C1CCC1 | O=CNC[C@@H]CCCNC[C@@H]CCS=O)=O)C5))))))C6))))))))CCCC4 | [O][=C][Branch2][Ring1][O][N][C][C@@H1][C][C][C][N][Branch1][#C][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][=C][C][C][C][C][Ring1][Ring2] | [C@@H]17CCCN5C1.[C@@H]18CCS(=O)(=O)C1.C16CCC1.O=C36.N34.C47.C58 | 0.093333 | 0.230283 | 0.023077 | 0.258088 | 0.005582 | 0.191804 | 0.01 | 0 | 0 | 0.01 | 0.082484 | 0.052554 | 0.122931 | 0.155594 | 0.007931 | 0.005326 | 0.345556 | 0.000236 | 0.080882 | 0.049645 | 0 | 0.0001 | -7.5 | -5.7 | -8.1 | -7.7 | -8.8 |
CC(C)COCCN1CCO[C@H](CNC(=O)C[C@H]2CCCCO2)C1 | CCC)COCCNCCO[C@H]CNC=O)C[C@H]CCCCO6))))))))))C6 | [C][C][Branch1][C][C][C][O][C][C][N][C][C][O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][P] | N16CCO[C@H]8C1.[C@H]19CCCCO1.CC(C)C4.C3(=O)C9.C5C6.O45.C78.N37 | 0.114286 | 0.115014 | 0.021898 | 0.512859 | 0.00576 | 0.110821 | 0 | 0 | 0 | 0.02 | 0.106013 | 0.06081 | 0.174863 | 0.085458 | 0.008331 | 0.009055 | 0.352765 | 0.000004 | 0.092199 | 0.068966 | 0 | 0 | -6.5 | -5.5 | -5.4 | -6.3 | -6.6 |
CCc1ccccc1CN1CC=C(CNC(=O)c2cc[nH]c2C)CC1 | CCcccccc6CNCC=CCNC=O)ccc[nH]c5C)))))))))CC6 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][Ring1][S] | N14CC=C(C5)CC1.c17ccccc18.c16cc[nH]c1C.C36=O.CC7.C48.N35 | 0.274914 | 0.459763 | 0.153226 | 0.52487 | 0.666926 | 0.034769 | 0.06 | 0 | 0 | 0 | 0.062278 | 0.138577 | 0.224824 | 0.012112 | 0.329435 | 0.074245 | 0.370915 | 0 | 0.23622 | 0.161765 | 0 | 0.000533 | -9.4 | -7.7 | -8.9 | -8 | -9.2 |
CC(C)(C)CCCC(=O)N[C@H]1CCCCNC1=O | CCC)C)CCCC=O)N[C@H]CCCCNC7=O | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O] | CC(C)(C)CCCC2=O.[C@H]13CCCCNC1=O.N23 | 0.15873 | 0.006212 | 0.043478 | 0.50378 | 0.000651 | 0.084622 | 0.01 | 0 | 0 | 0 | 0.136979 | 0.076308 | 0.180791 | 0.060506 | 0.008191 | 0.016163 | 0.339046 | 0.004341 | 0.098361 | 0.115702 | 0 | 0.001085 | -6.6 | -5.1 | -6.8 | -7.2 | -7.6 |
NC(=O)C(=O)N[C@H]1C[C@H](NC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@H]32)C1 | NC=O)C=O)N[C@H]C[C@H]NC=O)[C@@H][C@H]Ccccccc6[C@H]9%10))))))))))))C4 | [N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=Branch2][Ring1][#Branch2][C][Ring1][P] | [C@@H]19[C@H]2Cc3ccccc3[C@@H]12.NC(=O)C5=O.[C@H]17C[C@H]8C1.C69=O.N57.N68 | 0.281481 | 0.158177 | 0.08871 | 0.512788 | 0.002225 | 0.550321 | 0.04 | 0 | 0.000002 | 0 | 0.081395 | 0.091401 | 0.17502 | 0.707107 | 0.139633 | 0.000945 | 0.352657 | 0 | 0.128788 | 0.094891 | 0 | 0.201668 | -10.1 | -7.4 | -9.5 | -9.2 | -9.3 |
CC(C)n1nnnc1-c1ccc(NCC(=O)NC2CC2)cc1F | CCC)nnnnc5-ccccNCC=O)NCCC3)))))))cc6F | [C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=N][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][F] | c18ccc5cc1F.n17nnnc18.C4C3=O.CC7C.C16CC1.N45.N36 | 0.299625 | 0.357771 | 0.125 | 0.543514 | 0.002001 | 0.498435 | 0.02 | 0 | 0.000006 | 0 | 0.106487 | 0.103402 | 0.151938 | 0.4924 | 0.353553 | 0.021738 | 0.399088 | 0.164155 | 0.137405 | 0.119403 | 0 | 0.091582 | -7.7 | -6.7 | -8.8 | -7.5 | -8.7 |
Cc1noc(CCC(=O)OCC[C@H]2CCc3ccccc32)n1 | CcnocCCC=O)OCC[C@H]CCcccccc69)))))))))))))))n5 | [C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][Branch1] | C5C[C@H]1CCc2ccccc21.Cc1noc6n1.C6CC4=O.O45 | 0.281481 | 0.50885 | 0.115702 | 0.524169 | 0.005107 | 0.205726 | 0.01 | 0 | 0.000001 | 0 | 0.068005 | 0.118125 | 0.25614 | 0.10071 | 0.326431 | 0.063361 | 0.369856 | 0.004938 | 0.155039 | 0.162791 | 0 | 0.187856 | -8.2 | -6.6 | -8.1 | -7.7 | -8.7 |
CCC(O)(CC)CN(C)C(=O)[C@@](C)(O)[C@H](C)c1ccccc1 | CCCO)CC))CNC)C=O)[C@@]C)O)[C@H]C)cccccc6 | [C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)[C@@](C)(O)[C@@H]4C.CCC(O)(C3)CC.c14ccccc1.N23C | 0.42735 | 0.007861 | 0.09322 | 0.505439 | 0.002967 | 0.147344 | 0 | 0 | 0 | 0 | 0.067206 | 0.090709 | 0.209847 | 0.074737 | 0.128357 | 0.035896 | 0.341552 | 0.000348 | 0.162602 | 0.116279 | 0 | 0.000063 | -7.1 | -5.5 | -7.1 | -7.1 | -6.5 |
CC[C@H](C)CC(=O)N[C@H]1CC[C@H](NC(=O)[C@H]2CC2(C)C)CC1 | CC[C@H]C)CC=O)N[C@H]CC[C@H]NC=O)[C@H]CC3C)C))))))CC6 | [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][C][Ring1][=C] | CC[C@H](C)CC3=O.[C@H]15CC[C@H]6CC1.[C@H]17CC1(C)C.C47=O.N35.N46 | 0.141844 | 0.119598 | 0.023622 | 0.505055 | 0.003441 | 0.093301 | 0.01 | 0 | 0 | 0.02 | 0.165434 | 0.059464 | 0.147059 | 0.040489 | 0.008937 | 0.05153 | 0.340971 | 0.000003 | 0.082707 | 0.098485 | 0 | 0 | -7.4 | -5.9 | -8.1 | -6.2 | -8.2 |
Cc1ccncc1/C=C/C(=O)OCC[C@H]1CCCC1=O | Ccccncc6/C=C/C=O)OCC[C@H]CCCC5=O | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][C][C@H1][C][C][C][C][Ring1][Branch1][=O] | Cc1ccncc1C=4.[C@H]15CCCC1=O.C=4C2=O.C3C5.O23 | 0.229885 | 0.149532 | 0.103448 | 0.517912 | 0.000443 | 0.089993 | 0.08 | 0 | 0.000019 | 0 | 0.093628 | 0.098689 | 0.23638 | 0.045054 | 0.134033 | 0.041821 | 0.360401 | 0.004517 | 0.126984 | 0.153226 | 0 | 0.144802 | -7.3 | -6.1 | -5.7 | -7.1 | -7.6 |
CO[C@@H]1C[C@H](c2nncn2C)N(c2nc3ccc(C)cc3[nH]2)C1 | CO[C@@H]C[C@H]cnncn5C))))))NcnccccC)cc6[nH]9)))))))))C5 | [C][O][C@@H1][C][C@H1][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring2][Ring1][Branch1] | c15nc2ccc(C)cc2[nH]1.[C@@H]14C[C@H]6N5C1.c16nncn1C.CO4 | 0.258065 | 0.144003 | 0.151261 | 0.53478 | 0.002842 | 0.279892 | 0.09 | 0 | 0 | 0 | 0.085525 | 0.143671 | 0.219644 | 0.242655 | 0.103229 | 0.020331 | 0.38589 | 0.200267 | 0.152672 | 0.151515 | 0 | 0.090583 | -8.9 | -8.1 | -8.5 | -7.7 | -8.5 |
C[C@H]1[C@@H](NC(=O)Cn2cnnn2)CCN1C(=O)C[C@H]1CC(=O)NC1=O | C[C@H][C@@H]NC=O)Cncnnn5))))))))CCN5C=O)C[C@H]CC=O)NC5=O | [C][C@H1][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][C@H1][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O] | C[C@H]1[C@@H]5CCN14.[C@H]17CC(=O)NC1=O.n16cnnn1.C3(=O)C6.C4(=O)C7.N35 | 0.113208 | 0.3371 | 0.06015 | 0.520284 | 0.001552 | 0.483633 | 0.05 | 0 | 0.000002 | 0.06 | 0.106 | 0.099847 | 0.152299 | 0.634753 | 0.145179 | 0.000016 | 0.363985 | 0 | 0.099291 | 0.114286 | 0 | 0.022967 | -8.2 | -6.7 | -9.2 | -8.4 | -8.4 |
Cc1ccccc1C(=O)N1CC[C@@H](NC(=O)C(C)(C)F)CC(C)(C)C1 | Ccccccc6C=O)NCC[C@@H]NC=O)CC)C)F))))CCC)C)C7 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][S] | N12CC[C@@H]4CC(C)(C)C1.Cc1ccccc15.C3(=O)C(C)(C)F.C25=O.N34 | 0.325926 | 0.16039 | 0.131148 | 0.512501 | 0.001941 | 0.03679 | 0 | 0 | 0 | 0 | 0.119326 | 0.111723 | 0.258929 | 0.013076 | 0.137891 | 0.080242 | 0.352224 | 0 | 0.178295 | 0.150376 | 0 | 0.000029 | -9.1 | -6.4 | -8.3 | -7.2 | -7.6 |
C=C(C)CCN1C[C@H](CNC(=O)c2csc(C(C)C)n2)[C@H](O)C1 | C=CC)CCNC[C@H]CNC=O)ccscCC)C))n5))))))))[C@H]O)C5 | [C][=C][Branch1][C][C][C][C][N][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][C] | N14C[C@@H](O)[C@@H]8C1.c16csc7n1.C=C(C)CC4.C36=O.C7(C)C.C58.N35 | 0.266667 | 0.122626 | 0.055118 | 0.51968 | 0.029399 | 0.206859 | 0.01 | 0 | 0 | 0.01 | 0.125188 | 0.069391 | 0.224939 | 0.126608 | 0.149532 | 0.029788 | 0.363072 | 0.006025 | 0.112782 | 0.103704 | 0 | 0.000645 | -7.3 | -6 | -7.7 | -6.8 | -7.8 |
CCCCS(=O)(=O)CC(=O)N[C@H](CO)C[C@@H](O)c1ccccc1 | CCCCS=O)=O)CC=O)N[C@H]CO))C[C@@H]O)cccccc6 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCCCS(=O)(=O)CC2=O.[C@@H]3(CO)C[C@H]4O.c14ccccc1.N23 | 0.401606 | 0.007694 | 0.116667 | 0.267748 | 0.000116 | 0.598465 | 0.03 | 0 | 0 | 0.02 | 0.033708 | 0.095812 | 0.217949 | 0.715908 | 0.13061 | 0.005228 | 0.360153 | 0.000007 | 0.15625 | 0.095588 | 0 | 0.002679 | -6.3 | -6.1 | -7.1 | -6.5 | -7.5 |
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