SMILES stringlengths 19 90 | Deep SMILES stringlengths 17 95 | SELFIES stringlengths 75 279 | SAFE stringlengths 19 104 | Group SELFIES stringlengths 73 282 | DBPP float64 0 1 | RA float64 0 0.99 | SYBA float64 -89.22 201 | QED float64 0.14 0.95 | SA float64 1.5 6.28 | NP float64 -3.66 2.11 | logP float64 -4.52 3.94 | Weight float64 250 350 | Rings float64 0 7 | gsk3b_current float64 0 0 | jnk3_current float64 0 0.41 | drd2_current float64 0 1 | Celecoxib float64 0 0.4 | Troglitazone float64 0.02 0.28 | Thiothixene float64 0.01 0.4 | Aripiprazole float64 0.1 0.69 | Albuterol float64 0.08 0.7 | Mestranol float64 0.02 0.47 | Median 1 float64 0 0.24 | Median 2 float64 0 0.23 | c7h8n2o2 float64 0 0.65 | c9h10n2o2pf2cl float64 0 0.83 | Osimertinib float64 0 0.8 | Fexofenadine float64 0 0.68 | Ranolazine float64 0 0.17 | Perindopril float64 0 0.48 | Amlodipine float64 0 0.55 | Sitagliptin float64 0 0.47 | Zaleplon float64 0 0.58 | valsartan_smarts float64 0 0 | Deco Hop float64 0.5 0.87 | Scaffold Hop float64 0.07 0.51 | Penalized logP float64 -33.39 2.7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)(C)[C@@H](CNCC(=O)NC1CC1)NC(=O)c1cnn[nH]1 | CCC)C)[C@@H]CNCC=O)NCCC3))))))))NC=O)ccnn[nH]5 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][=C][C][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1] | CC(C)(C)[C@H]4C5.c18cnn[nH]1.C6C2=O.C17CC1.C38=O.N56.N27.N34 | [C][C][Branch][C][pop][Branch][C][pop][CH1][Branch][C][N][C][C][=Branch][=O][pop][N][C][C][C][Ring1][Ring1][pop][N][C][=Branch][=O][pop][C][=C][N][=N][N][Ring1][Branch] | 0.010702 | 0.647144 | 54.262184 | 0.558033 | 3.589544 | -1.08401 | -0.1826 | 308.386 | 2 | 0 | 0.05 | 0.006349 | 0.056452 | 0.097744 | 0.08209 | 0.209974 | 0.222222 | 0.144654 | 0.1125 | 0.065073 | 0 | 0 | 0.654558 | 0.443148 | 0.000875 | 0.146826 | 0.128995 | 0 | 0.003583 | 0 | 0.770879 | 0.364883 | -2.314775 |
C[C@H](CNC(=O)[C@@H](CC#N)c1ccccc1)N1CCN(C)CC1 | C[C@H]CNC=O)[C@@H]CC#N)))cccccc6))))))))))NCCNC)CC6 | [C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring2][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | C2(=O)[C@H]5CC#N.N13CCN(C)CC1.c15ccccc1.C[C@@H]3C4.N24 | [C][CH1][Branch][C][N][C][=Branch][=O][pop][CH1][Branch][C][C][#N][pop][C][=C][C][=C][C][=C][Ring1][=Branch][pop][N][C][C][N][Branch][C][pop][C][C][Ring1][#Branch] | 0.276218 | 0.817929 | 82.464453 | 0.862949 | 3.072523 | -1.384035 | 1.43598 | 314.433 | 2 | 0 | 0 | 0.057089 | 0.088 | 0.10219 | 0.271186 | 0.413793 | 0.278388 | 0.204403 | 0.08046 | 0.138739 | 0 | 0 | 0.09117 | 0.124463 | 0.009505 | 0.134331 | 0.140162 | 0.001692 | 0.002788 | 0 | 0.761077 | 0.350072 | -0.566027 |
COC(=O)C1(C)CCC(N2CC[C@@H](CO)[C@H]2C)CC1 | COC=O)CC)CCCNCC[C@@H]CO))[C@H]5C))))))CC6 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch1][=N][N][C][C][C@@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch1][C][C][C][Ring1][#C] | C15(C)CCC4CC1.N14CC[C@@H]6[C@H]1C.C35=O.CO3.C6O | [C][O][C][=Branch][=O][pop][C][Branch][C][pop][C][C][C][Branch][N][C][C][CH1][Branch][C][O][pop][CH1][Branch][C][pop][Ring1][#Branch][pop][C][C][Ring2][Ring1][C] | 0.004759 | 0.353767 | -3.076111 | 0.793943 | 3.756138 | 1.408122 | 1.811 | 269.385 | 2 | 0 | 0 | 0.003164 | 0.025 | 0.104 | 0.087302 | 0.237288 | 0.170543 | 0.309804 | 0.182341 | 0.06011 | 0 | 0 | 0.024586 | 0.036787 | 0.010804 | 0.008071 | 0.112321 | 0.000287 | 0.000435 | 0 | 0.756564 | 0.343252 | -1.12472 |
O=C1C[C@@H](CC(=O)N2[C@H]3CC[C@H]2CC(NC(=O)C2CCCC2)C3)CO1 | O=CC[C@@H]CC=O)N[C@H]CC[C@H]5CCNC=O)CCCCC5)))))))C7))))))))))CO5 | [O][=C][C][C@@H1][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][#C][C][O][Ring2][Ring1][Branch2] | N14[C@H]2CC[C@H]1CC6C2.O=C1C[C@@H]8CO1.C17CCCC1.C8C4=O.C57=O.N56 | [O][=C][C][CH1][Branch][C][C][=Branch][=O][pop][N][CH1][C][C][CH1][Branch][C][C][Branch][N][C][=Branch][=O][pop][C][C][C][C][C][Ring1][Branch][pop][C][Ring2][Ring1][C][pop][Ring1][Branch][pop][C][O][Ring2][Ring1][=C] | 0.000634 | 0.913823 | 41.600908 | 0.785803 | 4.286016 | -0.295267 | 1.768 | 348.443 | 4 | 0 | 0.01 | 0.003199 | 0.028777 | 0.060403 | 0.060811 | 0.202899 | 0.084848 | 0.135593 | 0.097826 | 0.063279 | 0 | 0 | 0.268644 | 0.355764 | 0.016731 | 0.008634 | 0.093274 | 0.003619 | 0.000065 | 0 | 0.757225 | 0.344251 | -1.790409 |
CCC(=O)N1CC[C@@H](NC(=O)c2cccc3c2CCC3)[C@H](C)C1 | CCC=O)NCC[C@@H]NC=O)cccccc6CCC5)))))))))))[C@H]C)C6 | [C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] | c17cccc2c1CCC2.N14CC[C@@H]6[C@H](C)C1.CCC4=O.C57=O.N56 | [C][C][C][=Branch][=O][pop][N][C][C][CH1][Branch][N][C][=Branch][=O][pop][C][=C][C][=C][C][=C][Branch][C][C][C][Ring1][Branch][pop][Ring1][=Branch][pop][CH1][Branch][C][pop][C][Ring2][Ring1][=Branch] | 0.001048 | 0.920889 | 55.746798 | 0.931934 | 3.00948 | -1.041249 | 2.5521 | 314.429 | 3 | 0 | 0 | 0.008244 | 0.096774 | 0.135338 | 0.153846 | 0.355556 | 0.314607 | 0.279835 | 0.105882 | 0.111715 | 0 | 0 | 0.02036 | 0.039161 | 0.030543 | 0.157205 | 0.404888 | 0.000155 | 0.002985 | 0 | 0.769235 | 0.362399 | 0.287757 |
CCOC(=O)[C@H]1CCN(C(=O)[C@H](C)c2cccs2)C1 | CCOC=O)[C@H]CCNC=O)[C@H]C)ccccs5)))))))C5 | [C][C][O][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C] | [C@H]16CCN4C1.C4(=O)[C@@H]7C.c17cccs1.C36=O.CC5.O35 | [C][C][O][C][=Branch][=O][pop][CH1][C][C][N][Branch][C][=Branch][=O][pop][CH1][Branch][C][pop][C][=C][C][=C][S][Ring1][Branch][pop][C][Ring1][P] | 0.19798 | 0.610834 | 90.54733 | 0.795348 | 3.008338 | -1.821228 | 2.2632 | 281.377 | 2 | 0 | 0.01 | 0.000461 | 0.078261 | 0.120968 | 0.140496 | 0.289855 | 0.240964 | 0.20202 | 0.123288 | 0.098599 | 0 | 0.000121 | 0.0162 | 0.022141 | 0.017649 | 0.175553 | 0.161474 | 0.001208 | 0.059895 | 0 | 0.757425 | 0.344554 | 0.087709 |
CC[C@H](OC)C(=O)N1CC(O)(CNC(=O)Cc2cncnc2)C1 | CC[C@H]OC))C=O)NCCO)CNC=O)Cccncnc6))))))))))C4 | [C][C][C@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][S] | CC[C@H]5C3=O.N13CC7(O)C1.c18cncnc1.C4(=O)C8.O5C.C67.N46 | [C][C][CH1][Branch][O][C][pop][C][=Branch][=O][pop][N][C][C][Branch][O][pop][Branch][C][N][C][=Branch][=O][pop][C][C][=C][N][=C][N][=C][Ring1][=Branch][pop][C][Ring2][Ring1][Ring1] | 0.00305 | 0.810123 | 56.247254 | 0.676332 | 3.266946 | -0.6732 | -0.8664 | 322.365 | 2 | 0 | 0.06 | 0.002765 | 0.072 | 0.120301 | 0.096296 | 0.27957 | 0.215054 | 0.179057 | 0.075799 | 0.077111 | 0 | 0 | 0.700707 | 0.512465 | 0.000278 | 0.154088 | 0.141306 | 0 | 0.029907 | 0 | 0.772994 | 0.36808 | -2.404484 |
CCCN1CC[C@H](NCc2csc(-c3cccs3)n2)C1 | CCCNCC[C@H]NCccsc-ccccs5)))))n5)))))))C5 | [C][C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][Ring1][P] | N14CC[C@H]6C1.c17csc8n1.c18cccs1.CCC4.N56.C57 | [C][C][C][N][C][C][CH1][Branch][N][C][C][=C][S][C][Branch][C][=C][C][=C][S][Ring1][Branch][pop][=N][Ring1][=N][pop][C][Ring2][Ring1][Ring2] | 0.00233 | 0.778051 | 105.033457 | 0.885813 | 2.806715 | -2.689853 | 3.4455 | 307.488 | 3 | 0 | 0.01 | 0.237857 | 0.092437 | 0.115385 | 0.16129 | 0.330484 | 0.298039 | 0.192513 | 0.07952 | 0.102186 | 0 | 0.000001 | 0.00055 | 0.000991 | 0.03381 | 0.333333 | 0.352089 | 0 | 0.058971 | 0 | 0.771077 | 0.365183 | 1.153893 |
Cc1[nH]nc(Cl)c1C(=O)NC[C@@H]1CCN(C(=O)c2ncccn2)C1 | Cc[nH]ncCl)c5C=O)NC[C@@H]CCNC=O)cncccn6)))))))C5 | [C][C][NH1][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | Cc1[nH]nc(Cl)c17.[C@@H]18CCN4C1.c16ncccn1.C37=O.C46=O.N35.C58 | [C][C][N][N][=C][Branch][Cl][pop][C][Branch][C][=Branch][=O][pop][N][C][CH1][C][C][N][Branch][C][=Branch][=O][pop][C][=N][C][=C][C][=N][Ring1][=Branch][pop][C][Ring1][S][pop][=Ring1][=Branch] | 0.002538 | 0.35001 | 82.356639 | 0.859173 | 3.179281 | -1.88115 | 1.05362 | 348.794 | 3 | 0 | 0.01 | 0.010225 | 0.103175 | 0.115942 | 0.125 | 0.28125 | 0.204082 | 0.142539 | 0.076985 | 0.100969 | 0 | 0.000062 | 0.709311 | 0.508756 | 0.007459 | 0.347804 | 0.411527 | 0.000467 | 0.113349 | 0 | 0.776651 | 0.373605 | -0.960686 |
Cc1cc(=NC[C@@H](O)c2ccncc2)nc(-c2ccco2)[nH]1 | Cccc=NC[C@@H]O)cccncc6)))))))))nc-cccco5)))))[nH]6 | [C][C][=C][C][=Branch1][#C][=N][C][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][Ring2][Ring1][Branch1] | Cc1cc(=NC[C@H]3O)nc4[nH]1.c13ccncc1.c14ccco1 | [C][C][=C][C][=Branch][=N][C][CH1][Branch][O][pop][C][=C][C][=N][C][=C][Ring1][=Branch][pop][N][=C][Branch][C][=C][C][=C][O][Ring1][Branch][pop][N][Ring2][Ring1][O] | 0.004182 | 0.326049 | 52.467339 | 0.770631 | 3.587894 | -0.827729 | 2.00742 | 296.33 | 3 | 0 | 0.02 | 0.004242 | 0.173913 | 0.136364 | 0.146154 | 0.239583 | 0.246377 | 0.140515 | 0.027067 | 0.116151 | 0 | 0.000398 | 0.530244 | 0.512177 | 0.023935 | 0.064284 | 0.357771 | 0.206147 | 0.233776 | 0 | 0.793457 | 0.399002 | -0.78593 |
CC(C)N1CC[C@H](NC(=O)[C@@H]2CN3CCN2C[C@H]3C)C1=O | CCC)NCC[C@H]NC=O)[C@@H]CNCCN6C[C@H]6C)))))))))))C5=O | [C][C][Branch1][C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][N][C][C][N][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C][C][Ring1][P][=O] | [C@@H]16CN2CCN1C[C@H]2C.N17CC[C@H]5C1=O.CC7C.C46=O.N45 | [C][C][Branch][C][pop][N][C][C][CH1][Branch][N][C][=Branch][=O][pop][CH1][C][N][C][C][N][Branch][C][CH1][Branch][C][pop][Ring1][=Branch][pop][Ring1][=Branch][pop][C][=Branch][=O][pop][Ring2][Ring1][Ring2] | 0.006365 | 0.839544 | 12.645803 | 0.762384 | 4.768147 | -0.537974 | -0.4998 | 294.399 | 4 | 0 | 0.01 | 0.009027 | 0.040323 | 0.074627 | 0.117188 | 0.251366 | 0.143369 | 0.167488 | 0.166607 | 0.089555 | 0 | 0 | 0.055233 | 0.067673 | 0.000336 | 0.008076 | 0.09832 | 0 | 0.001166 | 0 | 0.754733 | 0.340485 | -3.949929 |
COC(=O)C[C@@H](C)NC(=O)C(=O)Nc1ccc(OCC(N)=O)cc1 | COC=O)C[C@@H]C)NC=O)C=O)NccccOCCN)=O))))cc6 | [C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O] | c18ccc6cc1.C2(=O)C[C@H]7C.C3(=O)C4=O.C5C(N)=O.CO2.N37.N48.O56 | [C][O][C][=Branch][=O][pop][C][CH1][Branch][C][pop][N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][=C][C][=C][Branch][O][C][C][Branch][N][pop][=O][pop][C][=C][Ring1][=C] | 0.070582 | 0.906449 | 153.641085 | 0.455431 | 2.522634 | -1.463049 | -0.443 | 337.332 | 1 | 0 | 0.01 | 0.000391 | 0.114754 | 0.170543 | 0.119403 | 0.413793 | 0.243728 | 0.146453 | 0.044444 | 0.082178 | 0 | 0.000003 | 0.73508 | 0.488669 | 0.000596 | 0.139045 | 0.008052 | 0 | 0.056787 | 0 | 0.768283 | 0.360961 | -1.216319 |
O=C1CN(C(=O)NC[C@H]2CCS(=O)(=O)C2)CCCN1 | O=CCNC=O)NC[C@H]CCS=O)=O)C5))))))))CCCN7 | [O][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][N][Ring2][Ring1][C] | O=C1CN3CCCN1.[C@H]16CCS(=O)(=O)C1.C34=O.N45.C56 | [O][=C][C][N][Branch][C][=Branch][=O][pop][N][C][CH1][C][C][S][=Branch][=O][pop][=Branch][=O][pop][C][Ring1][#Branch][pop][C][C][C][N][Ring2][Ring1][Branch] | 0.01713 | 0.73641 | 51.686799 | 0.678031 | 3.055767 | -1.993149 | -1.0474 | 289.357 | 2 | 0 | 0 | 0.001049 | 0.033333 | 0.069231 | 0.078125 | 0.222222 | 0.102564 | 0.102564 | 0.083785 | 0.072039 | 0 | 0.000374 | 0.59889 | 0.459179 | 0.000176 | 0.00705 | 0.094204 | 0 | 0.005651 | 0 | 0.506896 | 0.343754 | -5.773562 |
CC(=O)N[C@H]1CCCN(C(=O)CCS(=O)(=O)N(C)C)[C@H]1C | CC=O)N[C@H]CCCNC=O)CCS=O)=O)NC)C))))))[C@H]6C | [C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Ring1][S][C] | [C@H]15CCCN3[C@H]1C.C3(=O)CCS4(=O)=O.CC2=O.N4(C)C.N25 | [C][C][=Branch][=O][pop][N][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][C][C][S][=Branch][=O][pop][=Branch][=O][pop][N][Branch][C][pop][C][pop][CH1][Branch][C][pop][Ring2][Ring1][Ring1] | 0.001579 | 0.899182 | 41.734328 | 0.759075 | 3.403771 | -0.893954 | -0.2165 | 319.427 | 1 | 0 | 0.01 | 0.000443 | 0.058824 | 0.084615 | 0.157025 | 0.218579 | 0.148148 | 0.164609 | 0.127343 | 0.074971 | 0 | 0 | 0.491689 | 0.453007 | 0.000848 | 0.008191 | 0.005792 | 0 | 0.001149 | 0 | 0.75618 | 0.342673 | -2.115531 |
Cc1cc(C)nc(NCC[C@H](C)NC(=O)/C=C\C(C)(C)C)n1 | CcccC)ncNCC[C@H]C)NC=O)/C=C\CC)C)C))))))))))n6 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][/C][=C][\C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | Cc1cc(C)nc5n1.C3C[C@@H]4C.C=6C(C)(C)C.C2(=O)C=6.N35.N24 | [C][C][=C][C][Branch][C][pop][=N][C][Branch][N][C][C][CH1][Branch][C][pop][N][C][=Branch][=O][pop][/C][=C][\C][Branch][C][pop][Branch][C][pop][C][pop][=N][Ring2][Ring1][O] | 0.001987 | 0.907494 | 73.970807 | 0.792875 | 3.118822 | -0.784265 | 3.00244 | 304.438 | 1 | 0 | 0.01 | 0.003274 | 0.083333 | 0.098485 | 0.090909 | 0.224 | 0.260536 | 0.144144 | 0.060241 | 0.059235 | 0 | 0 | 0.107572 | 0.19135 | 0.060946 | 0.117315 | 0.005954 | 0.000252 | 0.000217 | 0 | 0.776948 | 0.374055 | 0.47055 |
CCCN[C@@H]1C[C@H]2CC[C@H]1N(C(=O)c1cnn(C(F)F)c1)C2 | CCCN[C@@H]C[C@H]CC[C@H]6NC=O)ccnnCF)F))c5))))))C6 | [C][C][C][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=Ring1][Branch2][C][Ring1][S] | [C@@H]15C[C@H]2CC[C@H]1N3C2.c16cnn7c1.CCC4.C36=O.C7(F)F.N45 | [C][C][C][N][CH1][C][CH1][C][C][CH1][Branch][N][Branch][C][=Branch][=O][pop][C][C][=N][N][Branch][C][Branch][F][pop][F][pop][C][=Ring1][O][pop][C][Ring2][Ring1][Ring1][pop][Ring1][=Branch] | 0.001475 | 0.600952 | 22.038507 | 0.907233 | 4.563691 | -1.197133 | 2.2709 | 312.364 | 4 | 0 | 0.04 | 0.021108 | 0.072581 | 0.072464 | 0.097015 | 0.230971 | 0.217391 | 0.230453 | 0.115122 | 0.079635 | 0 | 0 | 0.023562 | 0.036131 | 0.019774 | 0.163778 | 0.107844 | 0.004242 | 0.03515 | 0 | 0.767452 | 0.359705 | -1.772927 |
COCCOCCN1CCCN(C(=O)c2cnc(O)n2C)CC1 | COCCOCCNCCCNC=O)ccncO)n5C)))))))CC7 | [C][O][C][C][O][C][C][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][N][Ring1][=Branch1][C][C][C][Ring1][S] | N17CCCN3CC1.c18cnc(O)n1C.C4C5.C6C7.C38=O.CO4.O56 | [C][O][C][C][O][C][C][N][C][C][C][N][Branch][C][=Branch][=O][pop][C][=C][N][=C][Branch][O][pop][N][Branch][C][pop][Ring1][=Branch][pop][C][C][Ring2][Ring1][Ring1] | 0.001666 | 0.937227 | 102.033862 | 0.707106 | 2.641488 | -1.614617 | -0.0634 | 326.397 | 2 | 0 | 0.01 | 0.020081 | 0.054264 | 0.094203 | 0.181102 | 0.369748 | 0.163265 | 0.196933 | 0.074067 | 0.090398 | 0 | 0 | 0.433959 | 0.483995 | 0.001229 | 0.139045 | 0.135667 | 0 | 0.000913 | 0 | 0.778639 | 0.376611 | -4.590502 |
COCCC1(C(=O)N(C)C[C@@]2(O)CCc3ccccc32)CC1 | COCCCC=O)NC)C[C@@]O)CCcccccc69))))))))))))CC3 | [C][O][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C6[C@@]1(O)CCc2ccccc21.C178CC1.C5C8.C47=O.N46C.CO5 | [C][O][C][C][C][Branch][C][=Branch][=O][pop][N][Branch][C][pop][C][C][Branch][O][pop][C][C][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch][pop][C][C][Ring2][Ring1][Branch] | 0.003757 | 0.532222 | 49.750482 | 0.875316 | 3.390538 | -0.009353 | 2.0955 | 303.402 | 3 | 0 | 0 | 0.010618 | 0.081967 | 0.15748 | 0.186992 | 0.382609 | 0.349206 | 0.26936 | 0.094491 | 0.102601 | 0 | 0 | 0.025838 | 0.040821 | 0.016836 | 0.126715 | 0.447214 | 0.000696 | 0.007343 | 0 | 0.759555 | 0.347772 | -0.487747 |
CC1(C)CN(C(=O)CCn2cccc2)C[C@H]1NCC[C@@H]1CCOC1 | CCC)CNC=O)CCncccc5))))))))C[C@H]5NCC[C@@H]CCOC5 | [C][C][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Ring1][Branch1][C][C@H1][Ring1][#C][N][C][C][C@@H1][C][C][O][C][Ring1][Branch1] | CC1(C)CN3C[C@H]15.C3(=O)CC6.n16cccc1.[C@@H]17CCOC1.C4C7.N45 | [C][C][Branch][C][pop][C][N][Branch][C][=Branch][=O][pop][C][C][N][C][=C][C][=C][Ring1][Branch][pop][C][CH1][Branch][N][C][C][CH1][C][C][O][C][Ring1][Branch][pop][Ring2][Ring1][C] | 0.001555 | 0.395208 | 49.961092 | 0.831422 | 3.737039 | -0.421171 | 2.1314 | 333.476 | 3 | 0 | 0 | 0.013129 | 0.052632 | 0.107143 | 0.132353 | 0.254453 | 0.25 | 0.214953 | 0.106013 | 0.084895 | 0 | 0 | 0.016137 | 0.024669 | 0.016105 | 0.141306 | 0.350823 | 0.000006 | 0.000002 | 0 | 0.758332 | 0.345924 | -0.878425 |
COC[C@H](C)CC(=O)N(CCO)CCNC(=O)CCCC(N)=O | COC[C@H]C)CC=O)NCCO)))CCNC=O)CCCCN)=O | [C][O][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][N][=O] | C2(=O)CCCC(N)=O.C3[C@H](C)CC1=O.N145.C4CO.C5C6.CO3.N26 | [C][O][C][CH1][Branch][C][pop][C][C][=Branch][=O][pop][N][Branch][C][C][O][pop][C][C][N][C][=Branch][=O][pop][C][C][C][C][Branch][N][pop][=O] | 0.113506 | 0.934822 | 95.462592 | 0.409867 | 2.939015 | -0.798881 | -0.7483 | 331.413 | 0 | 0 | 0 | 0.000542 | 0.031008 | 0.057143 | 0.05 | 0.21875 | 0.137457 | 0.162291 | 0.04452 | 0.028708 | 0 | 0 | 0.624425 | 0.52462 | 0.000352 | 0.007477 | 0.000043 | 0 | 0.000011 | 0 | 0.760574 | 0.349312 | -1.928717 |
CC(C)CNC1CCC(NC(=O)c2coc(C3CCC3)n2)CC1 | CCC)CNCCCCNC=O)ccocCCCC4))))n5)))))))CC6 | [C][C][Branch1][C][C][C][N][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2][C][C][Ring2][Ring1][C] | C16CCC7CC1.c18coc9n1.CC(C)C5.C19CCC1.C48=O.N56.N47 | [C][C][Branch][C][pop][C][N][C][C][C][C][Branch][N][C][=Branch][=O][pop][C][=C][O][C][Branch][C][C][C][C][Ring1][Ring2][pop][=N][Ring1][N][pop][C][C][Ring2][Ring1][Branch] | 0.001038 | 0.908196 | 48.401444 | 0.84457 | 2.514896 | -0.66768 | 3.2287 | 319.449 | 3 | 0 | 0 | 0.011496 | 0.046154 | 0.078571 | 0.079137 | 0.237726 | 0.26087 | 0.201626 | 0.130359 | 0.066807 | 0 | 0 | 0.09181 | 0.214935 | 0.07876 | 0.152754 | 0.275241 | 0.000024 | 0.000045 | 0 | 0.768961 | 0.361985 | 1.352845 |
CC[C@H](Cc1ccccc1C)C(=O)N1CCN(c2nccn2C)CC1 | CC[C@H]Ccccccc6C))))))))C=O)NCCNcnccn5C))))))CC6 | [C][C][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][N] | CC[C@H](C5)C3=O.c15ccccc1C.N13CCN4CC1.c14nccn1C | [C][C][CH1][Branch][C][C][=C][C][=C][C][=C][Branch][C][pop][Ring1][=Branch][pop][C][=Branch][=O][pop][N][C][C][N][Branch][C][=N][C][=C][N][Branch][C][pop][Ring1][Branch][pop][C][C][Ring1][#C] | 0.009047 | 0.951442 | 101.985613 | 0.840162 | 2.793388 | -1.452876 | 2.64602 | 340.471 | 3 | 0 | 0 | 0.004128 | 0.126984 | 0.129496 | 0.258065 | 0.407713 | 0.277778 | 0.274057 | 0.080902 | 0.147115 | 0 | 0 | 0.007381 | 0.012539 | 0.02717 | 0.356348 | 0.428952 | 0.000002 | 0.000151 | 0 | 0.772362 | 0.367125 | 0.61249 |
CCN(CCC#N)Cn1nc(-c2sccc2C)oc1=S | CCNCCC#N))))Cnnc-csccc5C))))))oc5=S | [C][C][N][Branch1][Branch1][C][C][C][#N][C][N][N][=C][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C][O][C][Ring1][O][=S] | n15nc6oc1=S.c16sccc1C.N34C5.C4CC#N.CC3 | [C][C][N][Branch][C][C][C][#N][pop][C][N][N][=C][Branch][C][S][C][=C][C][Branch][C][pop][=Ring1][Branch][pop][O][C][=Branch][=S][pop][Ring1][=C] | 0.000434 | 0.656258 | 61.750202 | 0.765139 | 3.065491 | -2.526651 | 3.43559 | 308.432 | 2 | 0 | 0.01 | 0.004359 | 0.104348 | 0.109375 | 0.110236 | 0.282486 | 0.269841 | 0.145886 | 0.029691 | 0.075745 | 0 | 0.005499 | 0.03765 | 0.087505 | 0.076434 | 0.241523 | 0.131163 | 0.000081 | 0.043514 | 0 | 0.784347 | 0.385235 | 0.836523 |
Cc1ccc(C(=O)N[C@H]2C[C@H](C)N(C(=O)c3c[nH]nc3C)C2)cc1F | CccccC=O)N[C@H]C[C@H]C)NC=O)cc[nH]nc5C)))))))C5)))))))cc6F | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][F] | Cc1ccc7cc1F.[C@H]16C[C@H](C)N5C1.c18c[nH]nc1C.C47=O.C58=O.N46 | [C][C][=C][C][=C][Branch][C][=Branch][=O][pop][N][CH1][C][CH1][Branch][C][pop][N][Branch][C][=Branch][=O][pop][C][=C][N][N][=C][Branch][C][pop][Ring1][Branch][pop][C][Ring1][P][pop][C][=C][Branch][F][pop][Ring2][Ring1][=N] | 0.00386 | 0.541801 | 80.173608 | 0.895927 | 3.454247 | -1.89673 | 2.19864 | 344.39 | 3 | 0 | 0 | 0.005393 | 0.157025 | 0.165414 | 0.149254 | 0.357724 | 0.283688 | 0.208059 | 0.094809 | 0.119326 | 0 | 0 | 0.317967 | 0.426511 | 0.036883 | 0.359211 | 0.432426 | 0.164805 | 0.120905 | 0 | 0.783215 | 0.383524 | -0.492273 |
O=C(NCOc1ccccc1)c1ccc(O)cc1C(F)(F)F | O=CNCOcccccc6)))))))))ccccO)cc6CF)F)F | [O][=C][Branch1][N][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | c14ccc(O)cc15.c13ccccc1.N2CO3.C5(F)(F)F.O=C24 | [O][=C][Branch][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch][pop][C][=C][C][=C][Branch][O][pop][C][=C][Branch][C][Branch][F][pop][Branch][F][pop][F][pop][Ring1][#Branch] | 0.003013 | 0.950123 | 46.76479 | 0.852715 | 2.152971 | -0.386994 | 3.1773 | 311.259 | 2 | 0 | 0.02 | 0.003275 | 0.245283 | 0.15748 | 0.177419 | 0.412979 | 0.291188 | 0.11315 | 0.01598 | 0.101212 | 0.000001 | 0.027928 | 0.046916 | 0.09867 | 0.040949 | 0.236643 | 0.146997 | 0.000566 | 0.023604 | 0 | 0.785726 | 0.38732 | 1.751223 |
COc1ccc(NC(=O)N(C)C2CCN(C)CC2)cc1F | COccccNC=O)NC)CCCNC)CC6)))))))))cc6F | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][F] | c15ccc6cc1F.C17CCN(C)CC1.C34=O.N47C.CO5.N36 | [C][O][C][=C][C][=C][Branch][N][C][=Branch][=O][pop][N][Branch][C][pop][C][C][C][N][Branch][C][pop][C][C][Ring1][#Branch][pop][C][=C][Branch][F][pop][Ring2][Ring1][Branch] | 0.005488 | 0.860615 | 108.401441 | 0.931026 | 2.093585 | -1.964086 | 2.3922 | 295.358 | 2 | 0 | 0.02 | 0.004792 | 0.112069 | 0.125 | 0.211864 | 0.507937 | 0.263566 | 0.224525 | 0.122413 | 0.131005 | 0 | 0 | 0.013352 | 0.018974 | 0.0249 | 0.138429 | 0.139633 | 0.000499 | 0.047353 | 0 | 0.778654 | 0.376633 | 1.275103 |
C[C@H](N[C@@H]1CC(=O)N(C2CC2)[C@@H]1c1cccnc1)C1(Cl)CC1 | C[C@H]N[C@@H]CC=O)NCCC3)))[C@@H]5ccccnc6))))))))))))CCl)CC3 | [C][C@H1][Branch2][Ring1][O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][Cl][C][C][Ring1][Ring2] | [C@@H]14CC(=O)N6[C@@H]17.c17cccnc1.C15(Cl)CC1.C[C@H]35.C16CC1.N34 | [C][CH1][Branch][N][CH1][C][C][=Branch][=O][pop][N][Branch][C][C][C][Ring1][Ring1][pop][CH1][Branch][C][=C][C][=C][N][=C][Ring1][=Branch][pop][Ring1][N][pop][C][Branch][Cl][pop][C][C][Ring1][Ring2] | 0.001034 | 0.535432 | 2.396773 | 0.848629 | 4.101171 | -0.337279 | 2.6355 | 319.836 | 4 | 0 | 0.04 | 0.150375 | 0.090909 | 0.113636 | 0.114504 | 0.284153 | 0.291188 | 0.282828 | 0.146361 | 0.105691 | 0 | 0 | 0.011574 | 0.020402 | 0.026557 | 0.136627 | 0.11353 | 0.000266 | 0.070494 | 0 | 0.760654 | 0.349432 | -0.963831 |
C[C@H]1CN(c2ccc(NCc3n[nH]c4ccccc34)cn2)C[C@H](C)O1 | C[C@H]CNccccNCcn[nH]cccccc96)))))))))))cn6))))))C[C@H]C)O6 | [C][C@H1][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=N][Ring1][P][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2] | c18n[nH]c2ccccc12.C[C@H]1CN6C[C@H](C)O1.c16ccc7cn1.N57.C58 | [C][CH1][C][N][Branch][C][=C][C][=C][Branch][N][C][C][=N][N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch][pop][C][=N][Ring2][Ring1][Ring2][pop][C][CH1][Branch][C][pop][O][Ring2][Ring1][=C] | 0.061379 | 0.90492 | 84.914539 | 0.765303 | 3.219995 | -1.893966 | 3.1836 | 337.427 | 4 | 0 | 0.02 | 0.005262 | 0.152 | 0.152174 | 0.19697 | 0.320413 | 0.255892 | 0.155997 | 0.067862 | 0.146687 | 0 | 0 | 0.100741 | 0.20629 | 0.07666 | 0.094986 | 0.144294 | 0.000628 | 0.032014 | 0 | 0.788884 | 0.392092 | 0.475474 |
CS[C@H](C)CC(=O)N[C@@H]1CN(CC(=O)NCC2CC2)C[C@@H]1O | CS[C@H]C)CC=O)N[C@@H]CNCC=O)NCCCC3)))))))C[C@@H]5O | [C][S][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C@@H1][Ring1][=N][O] | [C@@H]18CN5C[C@@H]1O.[C@@H]7(C)CC3=O.C5C4=O.C19CC1.CS7.N38.N46.C69 | [C][S][CH1][Branch][C][pop][C][C][=Branch][=O][pop][N][CH1][C][N][Branch][C][C][=Branch][=O][pop][N][C][C][C][C][Ring1][Ring1][pop][C][CH1][Branch][O][pop][Ring1][S] | 0.004173 | 0.798815 | 59.63072 | 0.575286 | 3.617165 | -1.027726 | -0.1845 | 329.466 | 2 | 0 | 0 | 0.00326 | 0.031496 | 0.073529 | 0.090226 | 0.286501 | 0.140351 | 0.148507 | 0.141492 | 0.059216 | 0 | 0 | 0.424128 | 0.449541 | 0.000926 | 0.008895 | 0.113983 | 0 | 0.000315 | 0 | 0.758796 | 0.346625 | -2.349237 |
C[C@H](NCCNC(=O)c1cc[nH]c1)C(=O)Nc1cccc(Cl)c1 | C[C@H]NCCNC=O)ccc[nH]c5))))))))))C=O)NcccccCl)c6 | [C][C@H1][Branch1][S][N][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.C[C@H]4C3=O.c18cc[nH]c1.C5C6.C28=O.N45.N26.N37 | [C][CH1][Branch][N][C][C][N][C][=Branch][=O][pop][C][C][=C][N][C][=Ring1][Branch][pop][C][=Branch][=O][pop][N][C][=C][C][=C][C][Branch][Cl][pop][=C][Ring1][#Branch] | 0.017617 | 0.932461 | 111.167488 | 0.584251 | 2.704001 | -1.724372 | 2.0147 | 334.807 | 2 | 0 | 0 | 0.003099 | 0.142857 | 0.118519 | 0.153846 | 0.39886 | 0.296296 | 0.163855 | 0.032967 | 0.095945 | 0 | 0.000005 | 0.501309 | 0.509348 | 0.026802 | 0.325102 | 0.157517 | 0.193672 | 0.215259 | 0 | 0.775349 | 0.371638 | 0.279578 |
Cn1nc(C2CC2)cc1NC(=S)NCc1cccc(Cl)c1 | CnncCCC3)))cc5NC=S)NCcccccCl)c6 | [C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][N][C][=Branch1][C][=S][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cn1nc6cc14.c15cccc(Cl)c1.N4C(=S)N3.C16CC1.C35 | [C][N][N][=C][Branch][C][C][C][Ring1][Ring1][pop][C][=C][Branch][N][C][=Branch][=S][pop][N][C][C][=C][C][=C][C][Branch][Cl][pop][=C][Ring1][#Branch][pop][Ring1][O] | 0.010018 | 0.620615 | 110.887884 | 0.846873 | 2.364252 | -2.284019 | 3.4375 | 320.849 | 3 | 0 | 0.01 | 0.001502 | 0.140351 | 0.124031 | 0.152 | 0.35942 | 0.260536 | 0.137592 | 0.073171 | 0.113781 | 0 | 0.00033 | 0.004869 | 0.010308 | 0.048535 | 0.288675 | 0.377964 | 0.000001 | 0.133019 | 0 | 0.794742 | 0.400943 | 1.679151 |
CNC(=O)CN1CCO[C@H](CNC(=O)[C@@H]2CCC(=O)N2)C1 | CNC=O)CNCCO[C@H]CNC=O)[C@@H]CCC=O)N5))))))))C6 | [C][N][C][=Branch1][C][=O][C][N][C][C][O][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][S] | N15CCO[C@H]8C1.[C@@H]17CCC(=O)N1.C3(=O)C5.C47=O.CN3.C68.N46 | [C][N][C][=Branch][=O][pop][C][N][C][C][O][CH1][Branch][C][N][C][=Branch][=O][pop][CH1][C][C][C][=Branch][=O][pop][N][Ring1][=Branch][pop][C][Ring2][Ring1][Ring1] | 0.010371 | 0.954196 | 66.759428 | 0.536195 | 3.219143 | -1.518609 | -2.172 | 298.343 | 2 | 0 | 0 | 0.003713 | 0.04 | 0.098485 | 0.099237 | 0.302521 | 0.09622 | 0.171717 | 0.099223 | 0.081664 | 0 | 0 | 0.655664 | 0.505017 | 0.000017 | 0.00781 | 0.114442 | 0 | 0.008582 | 0 | 0.759622 | 0.347874 | -3.257388 |
Cc1ccc(NC(=O)c2ccnc(NC3CCC3)c2)c(N(C)C)n1 | CccccNC=O)cccncNCCCC4)))))c6))))))))cNC)C))n6 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] | Cc1ccc7c6n1.c19ccnc5c1.C18CCC1.C49=O.N6(C)C.N47.N58 | [C][C][=C][C][=C][Branch][N][C][=Branch][=O][pop][C][=C][C][=N][C][Branch][N][C][C][C][C][Ring1][Ring2][pop][=C][Ring1][=C][pop][C][Branch][N][Branch][C][pop][C][pop][=N][Ring2][Ring1][=N] | 0.001154 | 0.93093 | 116.33464 | 0.883929 | 2.369681 | -1.524564 | 3.06772 | 325.416 | 3 | 0 | 0.18 | 0.002588 | 0.15 | 0.150376 | 0.1875 | 0.363636 | 0.255319 | 0.158242 | 0.109676 | 0.117448 | 0 | 0 | 0.148731 | 0.300119 | 0.077792 | 0.336011 | 0.389872 | 0.002157 | 0.037742 | 0 | 0.795223 | 0.40167 | 1.414831 |
CCN(C(=O)c1cn[nH]c1)C1CN(C(=O)[C@H](C)CN2CCOCC2)C1 | CCNC=O)ccn[nH]c5))))))CCNC=O)[C@H]C)CNCCOCC6)))))))))C4 | [C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C] | C4(=O)[C@H](C)C6.N16CCOCC1.c18cn[nH]c1.C17CN4C1.N357.C38=O.CC5 | [C][C][N][Branch][C][=Branch][=O][pop][C][C][=N][N][C][=Ring1][Branch][pop][C][C][N][Branch][C][=Branch][=O][pop][CH1][Branch][C][pop][C][N][C][C][O][C][C][Ring1][=Branch][pop][C][Ring2][Ring1][C] | 0.000897 | 0.762337 | 68.677179 | 0.784842 | 3.240404 | -1.882508 | 0.0509 | 349.435 | 3 | 0 | 0.05 | 0.011111 | 0.06015 | 0.098592 | 0.139706 | 0.341333 | 0.169935 | 0.195556 | 0.087912 | 0.092964 | 0 | 0 | 0.441412 | 0.473791 | 0.001479 | 0.153895 | 0.349482 | 0 | 0.000335 | 0 | 0.765161 | 0.356243 | -1.733107 |
C[C@H]1CN(C(=O)C2=CCOCC2)C[C@@H]1NC(=O)CCCn1cncn1 | C[C@H]CNC=O)C=CCOCC6)))))))C[C@@H]5NC=O)CCCncncn5 | [C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][O][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=N][Ring1][Branch1] | C3(=O)C1=CCOCC1.C[C@H]1CN3C[C@@H]15.C4(=O)CCC6.n16cncn1.N45 | [C][CH1][C][N][Branch][C][=Branch][=O][pop][C][=C][C][O][C][C][Ring1][=Branch][pop][C][CH1][Branch][N][C][=Branch][=O][pop][C][C][C][N][C][=N][C][=N][Ring1][Branch][pop][Ring1][S] | 0.000694 | 0.747573 | 48.248083 | 0.802923 | 3.744129 | -1.181179 | 0.3681 | 347.419 | 3 | 0 | 0.02 | 0.002585 | 0.067164 | 0.097222 | 0.113475 | 0.237037 | 0.124611 | 0.184524 | 0.074468 | 0.088581 | 0 | 0 | 0.578424 | 0.521236 | 0.002564 | 0.144003 | 0.334575 | 0.000003 | 0.003057 | 0 | 0.767164 | 0.35927 | -2.116291 |
CN1CCCN(C(=O)N[C@H]2C[C@H]3C[C@H](C(=O)O)C[C@H]32)CC1 | CNCCCNC=O)N[C@H]C[C@H]C[C@H]C=O)O))C[C@H]57)))))))))CC7 | [C][N][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][Branch2][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | CN1CCCN4CC1.[C@H]16C[C@H]2C[C@H]7C[C@H]21.C45=O.C7(=O)O.N56 | [C][N][C][C][C][N][Branch][C][=Branch][=O][pop][N][CH1][C][CH1][C][CH1][Branch][C][=Branch][=O][pop][O][pop][C][CH1][Ring1][=N][Ring1][O][pop][C][C][Ring2][Ring1][#Branch] | 0.542682 | 0.926294 | 8.754336 | 0.791374 | 3.648306 | -0.375737 | 0.8328 | 295.383 | 3 | 0 | 0 | 0.008454 | 0.031746 | 0.050725 | 0.133858 | 0.275482 | 0.09622 | 0.188552 | 0.091301 | 0.079046 | 0 | 0 | 0.254126 | 0.325133 | 0.004381 | 0.008492 | 0.25 | 0.000475 | 0.002613 | 0 | 0.756808 | 0.343621 | -5.173588 |
C#CCn1ccc(CN(CC)CCOc2ccc([N+](=O)[O-])cc2)n1 | C#CCncccCNCC))CCOcccc[N+]=O)[O-]))cc6)))))))))))n5 | [C][#C][C][N][C][=C][C][Branch2][Ring1][=Branch2][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][Branch1] | c14ccc([N+](=O)[O-])cc1.n18ccc9n1.C#CC8.N567.C7C3.C59.C6C.O34 | [C][#C][C][N][C][=C][C][Branch][C][N][Branch][C][C][pop][C][C][O][C][=C][C][=C][Branch][NH0+1][=Branch][=O][pop][OH0-1][pop][C][=C][Ring1][N][pop][=N][Ring2][Ring1][O] | 0.003877 | 0.924332 | 106.72554 | 0.401155 | 2.599607 | -2.205622 | 2.3254 | 328.372 | 2 | 0 | 0.05 | 0.000815 | 0.158333 | 0.157895 | 0.141791 | 0.418079 | 0.236111 | 0.206842 | 0.018233 | 0.098229 | 0 | 0 | 0.24972 | 0.349572 | 0.034143 | 0.247121 | 0.138497 | 0.159773 | 0.182777 | 0 | 0.781048 | 0.38025 | 0.621442 |
Cc1ncoc1CN(C)Cc1cc(-c2ccccc2)n[nH]1 | Ccncoc5CNC)Cccc-cccccc6))))))n[nH]5 | [C][C][N][=C][O][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | Cc1ncoc15.c16cc7n[nH]1.c17ccccc1.N34C.C35.C46 | [C][C][N][=C][O][C][Branch][C][N][Branch][C][pop][C][C][=C][C][Branch][C][=C][C][=C][C][=C][Ring1][=Branch][pop][=N][N][Ring1][=C][pop][=Ring1][Branch] | 0.004348 | 0.950634 | 70.855163 | 0.781232 | 2.660957 | -1.463992 | 3.00512 | 282.347 | 3 | 0 | 0 | 0.028938 | 0.168142 | 0.139535 | 0.206612 | 0.284153 | 0.202899 | 0.15257 | 0.027995 | 0.118484 | 0 | 0.000045 | 0.050991 | 0.096886 | 0.053252 | 0.065033 | 0.423659 | 0.002398 | 0.259727 | 0 | 0.794351 | 0.400353 | 1.021733 |
CC1=CCC=C[C@@H]1C(=O)N1CCN(C2CC2)C[C@]2(CCCC(=O)N2)C1 | CC=CCC=C[C@@H]6C=O)NCCNCCC3)))C[C@]CCCC=O)N6)))))C7 | [C][C][=C][C][C][=C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C@][Branch1][O][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][S] | N13CCN4C[C@]2(CCCC(=O)N2)C1.CC1=CCC=C[C@@H]15.C35=O.C14CC1 | [C][C][=C][C][C][=C][CH1][Branch][C][=Branch][=O][pop][N][C][C][N][Branch][C][C][C][Ring1][Ring1][pop][C][C][Branch][C][C][C][C][=Branch][=O][pop][N][Ring1][#Branch][pop][C][Ring2][Ring1][Ring1][pop][Ring1][=Branch] | 0.005493 | 0.412704 | -37.364491 | 0.778801 | 4.482594 | 0.43347 | 1.8543 | 343.471 | 4 | 0 | 0.01 | 0.004868 | 0.075758 | 0.121429 | 0.114286 | 0.238806 | 0.098765 | 0.26492 | 0.10367 | 0.095332 | 0 | 0 | 0.034585 | 0.061237 | 0.014479 | 0.006527 | 0.114159 | 0.000107 | 0.000024 | 0 | 0.753489 | 0.338606 | -5.462326 |
Cc1ccnc(C(=O)NC[C@H]2CN(C(=O)COC(C)C)C[C@H]2O)n1 | CcccncC=O)NC[C@H]CNC=O)COCC)C)))))C[C@H]5O)))))))))n6 | [C][C][=C][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C][C][C@H1][Ring1][N][O][=N][Ring2][Ring1][#Branch1] | Cc1ccnc8n1.[C@H]19CN4C[C@H]1O.C4(=O)C5.C38=O.C6(C)C.N37.C79.O56 | [C][C][=C][C][=N][C][Branch][C][=Branch][=O][pop][N][C][CH1][C][N][Branch][C][=Branch][=O][pop][C][O][C][Branch][C][pop][C][pop][C][CH1][Branch][O][pop][Ring1][#C][pop][=N][Ring2][Ring1][=N] | 0.001155 | 0.288235 | 61.85129 | 0.742782 | 3.462018 | -0.968064 | -0.24088 | 336.392 | 2 | 0 | 0.01 | 0.000815 | 0.087302 | 0.134328 | 0.110294 | 0.248062 | 0.224561 | 0.187404 | 0.12074 | 0.088295 | 0 | 0 | 0.697003 | 0.517598 | 0.000916 | 0.156526 | 0.144003 | 0 | 0.008969 | 0 | 0.771137 | 0.365274 | -2.20241 |
Cc1cccc(NC(=O)CCNC(=O)CNc2c(C)cccc2C)n1 | CcccccNC=O)CCNC=O)CNccC)cccc6C)))))))))))))))n6 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch2] | c18c(C)cccc1C.Cc1cccc7n1.C3(=O)CC5.C4(=O)C6.N37.N45.N68 | [C][C][=C][C][=C][C][Branch][N][C][=Branch][=O][pop][C][C][N][C][=Branch][=O][pop][C][N][C][=C][Branch][C][pop][C][=C][C][=C][Branch][C][pop][Ring1][#Branch][pop][=N][Ring2][Ring1][=C] | 0.010734 | 0.977426 | 149.565089 | 0.723269 | 2.098528 | -1.870637 | 2.56376 | 340.427 | 2 | 0 | 0.04 | 0.000603 | 0.165289 | 0.172932 | 0.183206 | 0.396694 | 0.297872 | 0.160242 | 0.040771 | 0.111118 | 0 | 0 | 0.393248 | 0.512398 | 0.054473 | 0.318689 | 0.170529 | 0.016667 | 0.016714 | 0 | 0.785251 | 0.386602 | 1.388784 |
Cc1n[nH]c(C)c1Cc1nc(-c2ccc(N(C)C)cc2)no1 | Ccn[nH]cC)c5Ccnc-ccccNC)C))cc6))))))no5 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][O][Ring1][=C] | Cc1n[nH]c(C)c15.c16ccc3cc1.c14nc6no1.N3(C)C.C45 | [C][C][=N][N][C][Branch][C][pop][=C][Branch][C][C][=N][C][Branch][C][=C][C][=C][Branch][N][Branch][C][pop][C][pop][C][=C][Ring1][N][pop][=N][O][Ring1][P][pop][Ring1][=Branch] | 0.014586 | 0.966426 | 102.991551 | 0.801452 | 2.415826 | -2.21297 | 2.73334 | 297.362 | 3 | 0 | 0 | 0.001224 | 0.176991 | 0.193548 | 0.166667 | 0.295082 | 0.217391 | 0.115535 | 0.03959 | 0.116073 | 0 | 0.000005 | 0.177087 | 0.257779 | 0.048434 | 0.06478 | 0.385695 | 0.049989 | 0.175775 | 0 | 0.803442 | 0.41409 | 1.126342 |
C=C/C(C)=C\CC(=O)N[C@H](CNc1cncc(C#N)n1)C(C)(C)C | C=C/CC)=C\CC=O)N[C@H]CNccnccC#N))n6))))))))CC)C)C | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C] | c15cncc(C#N)n1.[C@@H]3(C4)C(C)(C)C.C=6CC2=O.C=CC=6C.N23.N45 | [C][=C][/C][Branch][C][pop][=C][\C][C][=Branch][=O][pop][N][CH1][Branch][C][N][C][=C][N][=C][C][Branch][C][#N][pop][=N][Ring1][O][pop][C][Branch][C][pop][Branch][C][pop][C] | 0.000899 | 0.910321 | 29.2509 | 0.751517 | 3.802579 | 0.045281 | 2.81348 | 327.432 | 1 | 0 | 0.04 | 0.006018 | 0.0625 | 0.078571 | 0.079137 | 0.21374 | 0.22695 | 0.156689 | 0.049969 | 0.050639 | 0 | 0 | 0.419977 | 0.445825 | 0.061405 | 0.109131 | 0.005814 | 0.002131 | 0.00544 | 0 | 0.779027 | 0.377196 | -0.481515 |
CCC(=O)c1cccc(NC(=O)NCC(F)(F)CO)c1 | CCC=O)cccccNC=O)NCCF)F)CO)))))))c6 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][O][=C][Ring1][S] | c16cccc5c1.C4C(F)(F)CO.CCC6=O.C23=O.N25.N34 | [C][C][C][=Branch][=O][pop][C][=C][C][=C][C][Branch][N][C][=Branch][=O][pop][N][C][C][Branch][F][pop][Branch][F][pop][C][O][pop][=C][Ring2][Ring1][Ring1] | 0.001948 | 0.95393 | 91.844646 | 0.700082 | 2.387944 | -1.343948 | 2.0284 | 286.278 | 1 | 0 | 0 | 0.000247 | 0.157407 | 0.111111 | 0.120968 | 0.345238 | 0.358974 | 0.189974 | 0.030429 | 0.085149 | 0 | 0.009067 | 0.336909 | 0.426318 | 0.025625 | 0.125334 | 0.007775 | 0.27514 | 0.042495 | 0 | 0.774082 | 0.369724 | 0.668314 |
Cc1csc(=O)n1CCC(=O)N1C[C@@H](C)[C@@H](NCC#N)C1 | Cccsc=O)n5CCC=O)NC[C@@H]C)[C@@H]NCC#N))))C5 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@@H1][Branch1][Branch1][N][C][C][#N][C][Ring1][#Branch2] | Cc1csc(=O)n15.N12C[C@@H](C)[C@@H]4C1.C5CC2=O.C3C#N.N34 | [C][C][=C][S][C][=Branch][=O][pop][N][Branch][C][C][C][=Branch][=O][pop][N][C][CH1][Branch][C][pop][CH1][Branch][N][C][C][#N][pop][C][Ring1][=N][pop][Ring1][=Branch] | 0.000508 | 0.891576 | 60.581365 | 0.80669 | 3.688694 | -1.704398 | 0.5684 | 308.407 | 2 | 0 | 0.02 | 0.000896 | 0.066116 | 0.116279 | 0.117188 | 0.264463 | 0.263566 | 0.170854 | 0.094132 | 0.08263 | 0 | 0.00001 | 0.370897 | 0.368321 | 0.003058 | 0.133444 | 0.125134 | 0.00029 | 0.059739 | 0 | 0.766825 | 0.358758 | -1.910136 |
C[C@@H]1C[C@H]1CC(=O)N1CC(O)(CNC(=O)c2cc(C(N)=O)ccn2)C1 | C[C@@H]C[C@H]3CC=O)NCCO)CNC=O)cccCN)=O))ccn6)))))))))C4 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=N][Ring1][=Branch2][C][Ring2][Ring1][C] | c16cc7ccn1.N13CC9(O)C1.C[C@@H]1C[C@H]18.C8C3=O.C46=O.C7(N)=O.C59.N45 | [C][CH1][C][CH1][Branch][C][C][=Branch][=O][pop][N][C][C][Branch][O][pop][Branch][C][N][C][=Branch][=O][pop][C][=C][C][Branch][C][Branch][N][pop][=O][pop][=C][C][=N][Ring1][N][pop][C][Ring2][Ring1][Branch][pop][Ring1][Ring1] | 0.295389 | 0.304394 | 52.904919 | 0.641921 | 3.420386 | -0.643071 | -0.4703 | 346.387 | 3 | 0 | 0.03 | 0.001296 | 0.104 | 0.116788 | 0.117647 | 0.283465 | 0.255319 | 0.210046 | 0.096976 | 0.09588 | 0 | 0 | 0.688064 | 0.57471 | 0.000625 | 0.155856 | 0.365866 | 0 | 0.044786 | 0 | 0.774 | 0.369601 | -2.312413 |
Cc1nc(CNC[C@H]2CCCCN2C(=O)[C@H]2CC[C@@H](C(N)=O)C2)n[nH]1 | CcncCNC[C@H]CCCCN6C=O)[C@H]CC[C@@H]CN)=O))C5)))))))))))))))n[nH]5 | [C][C][=N][C][Branch2][Ring1][=C][C][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=N][NH1][Ring2][Ring1][Branch2] | [C@H]18CCCCN13.Cc1nc9n[nH]1.[C@H]16CC[C@@H]7C1.C36=O.C7(N)=O.C49.N45.C58 | [C][C][=N][C][Branch][C][N][C][CH1][C][C][C][C][N][Branch][C][=Branch][=O][pop][CH1][C][C][CH1][Branch][C][Branch][N][pop][=O][pop][C][Ring1][O][pop][Ring1][=Branch][pop][=N][N][Ring2][Ring1][=C] | 0.015709 | 0.542914 | 54.27843 | 0.691353 | 3.656529 | -1.348596 | 0.48542 | 348.451 | 3 | 0 | 0.01 | 0.003113 | 0.067669 | 0.082759 | 0.090909 | 0.20438 | 0.153846 | 0.150035 | 0.098295 | 0.076997 | 0 | 0 | 0.642543 | 0.535832 | 0.003059 | 0.170052 | 0.33583 | 0 | 0.000057 | 0 | 0.768022 | 0.360567 | -1.9294 |
COC(=O)[C@H]1CN(C2CCN(c3ncccn3)CC2)CC12CC2 | COC=O)[C@H]CNCCCNcncccn6))))))CC6))))))CC5CC3 | [C][O][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring1][P][C][C][Ring1][Ring1] | [C@H]17CN6CC12CC2.C16CCN5CC1.c15ncccn1.C47=O.CO4 | [C][O][C][=Branch][=O][pop][CH1][C][N][Branch][C][C][C][N][Branch][C][=N][C][=C][C][=N][Ring1][=Branch][pop][C][C][Ring1][#C][pop][C][C][Branch][C][C][Ring1][Ring1][pop][Ring2][Ring1][Ring2] | 0.007305 | 0.276725 | 31.880459 | 0.784278 | 3.624061 | -0.413941 | 1.3304 | 316.405 | 4 | 0 | 0 | 0.059769 | 0.062016 | 0.085714 | 0.110294 | 0.325203 | 0.161616 | 0.249797 | 0.10401 | 0.087407 | 0 | 0 | 0.084599 | 0.114076 | 0.007758 | 0.128995 | 0.116334 | 0.002642 | 0.014823 | 0 | 0.762802 | 0.352678 | -1.301334 |
COCCN(Cc1cccnc1)c1snc(Cl)c1C#N | COCCNCccccnc6)))))))csncCl)c5C#N | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][S][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][C][#N] | c15snc(Cl)c1C#N.c16cccnc1.C2C3.N345.CO2.C46 | [C][O][C][C][N][Branch][C][C][=C][C][=C][N][=C][Ring1][=Branch][pop][C][S][N][=C][Branch][Cl][pop][C][Branch][C][#N][pop][=Ring1][=Branch] | 0.000843 | 0.869271 | 84.331518 | 0.820808 | 2.913173 | -2.04092 | 2.71618 | 308.794 | 2 | 0 | 0.02 | 0.002435 | 0.094017 | 0.117188 | 0.11811 | 0.307692 | 0.248062 | 0.163683 | 0.016737 | 0.076007 | 0.00001 | 0.063928 | 0.08357 | 0.122454 | 0.038873 | 0.201619 | 0.149532 | 0.013569 | 0.01377 | 0 | 0.774609 | 0.37052 | 0.517695 |
NC(=O)C(=O)N1C[C@@H]2C(NC(=O)Cn3cnnn3)[C@H]2C1 | NC=O)C=O)NC[C@@H]CNC=O)Cncnnn5))))))))[C@H]3C6 | [N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C@H1][Ring1][N][C][Ring1][#C] | N14C[C@@H]2C6[C@H]2C1.NC(=O)C4=O.n17cnnn1.C5(=O)C7.N56 | [N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][CH1][C][Branch][N][C][=Branch][=O][pop][C][N][C][=N][N][=N][Ring1][Branch][pop][CH1][Branch][C][Ring2][Ring1][C][pop][Ring1][#C] | 0.047988 | 0.836069 | 25.240925 | 0.557017 | 3.699182 | -1.812039 | -3.2686 | 279.26 | 3 | 0 | 0.03 | 0.001516 | 0.049587 | 0.051852 | 0.06015 | 0.204301 | 0.114695 | 0.111675 | 0.055556 | 0.058876 | 0.000018 | 0.041275 | 0.650059 | 0.405255 | 0.000001 | 0.144622 | 0.285133 | 0 | 0.0004 | 0 | 0.771667 | 0.366074 | -4.597846 |
CCCCNc1cc(N2CCNC(=O)[C@@H]2C)nc(N)n1 | CCCCNcccNCCNC=O)[C@@H]6C)))))))ncN)n6 | [C][C][C][C][N][C][=C][C][Branch1][=N][N][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][=N][C][Branch1][C][N][=N][Ring1][#C] | c14cc5nc(N)n1.N15CCNC(=O)[C@@H]1C.CCCC3.N34 | [C][C][C][C][N][C][=C][C][Branch][N][C][C][N][C][=Branch][=O][pop][CH1][Branch][C][pop][Ring1][#Branch][pop][=N][C][Branch][N][pop][=N][Ring2][Ring1][C] | 0.003054 | 0.720785 | 32.043263 | 0.682406 | 3.088482 | -1.0145 | 0.5955 | 278.36 | 2 | 0 | 0.05 | 0.003601 | 0.094828 | 0.126984 | 0.119048 | 0.255556 | 0.25098 | 0.172265 | 0.08883 | 0.109097 | 0 | 0 | 0.696855 | 0.492213 | 0.003452 | 0.12423 | 0.131163 | 0.000032 | 0.010261 | 0 | 0.76624 | 0.357873 | -1.17115 |
COC1([C@H](C)NC(=O)C(=O)Nc2cccc(C(C)C)c2)CCC1 | COC[C@H]C)NC=O)C=O)NcccccCC)C))c6)))))))))))CCC4 | [C][O][C][Branch2][Ring1][=C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][C][Ring2][Ring1][Branch1] | c17cccc9c1.C158CCC1.C3(=O)C4=O.[C@@H]68C.C9(C)C.CO5.N36.N47 | [C][O][C][Branch][CH1][Branch][C][pop][N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][=C][C][=C][C][Branch][C][Branch][C][pop][C][pop][=C][Ring1][N][pop][C][C][C][Ring2][Ring1][O] | 0.001354 | 0.851079 | 93.448538 | 0.820421 | 3.042801 | -0.661653 | 2.8223 | 318.417 | 2 | 0 | 0.01 | 0.000372 | 0.099174 | 0.147287 | 0.139535 | 0.424779 | 0.325581 | 0.201258 | 0.116405 | 0.100419 | 0 | 0 | 0.128331 | 0.233646 | 0.055968 | 0.145544 | 0.150816 | 0.001634 | 0.002558 | 0 | 0.761345 | 0.350476 | 0.436163 |
Cn1cc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1cnnn1C | CnccSN)=O)=O))cc5C=O)OCC=O)ccnnn5C | [C][N][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C] | Cn1cc(S(N)(=O)=O)cc14.c15cnnn1C.C3C5=O.C24=O.O23 | [C][N][C][=C][Branch][S][Branch][N][pop][=Branch][=O][pop][=O][pop][C][=C][Branch][C][=Branch][=O][pop][O][C][C][=Branch][=O][pop][C][=C][N][=N][N][Branch][C][pop][Ring1][Branch][pop][Ring1][N] | 0.565592 | 0.913196 | 70.969236 | 0.53942 | 2.887228 | -1.735989 | -1.1593 | 327.322 | 2 | 0 | 0.01 | 0.000474 | 0.181818 | 0.090226 | 0.152 | 0.21164 | 0.207407 | 0.090703 | 0.033278 | 0.110633 | 0.000005 | 0.036425 | 0.697896 | 0.377811 | 0.000129 | 0.333333 | 0.148248 | 0 | 0.00243 | 0 | 0.807147 | 0.419689 | -2.153133 |
COC(=O)C1CCC(NC(=O)c2ccc(C#N)[nH]2)(C(=O)O)CC1 | COC=O)CCCCNC=O)ccccC#N))[nH]5)))))))C=O)O))CC6 | [C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1] | C17CCC58CC1.c16ccc(C#N)[nH]1.C37=O.C46=O.C8(=O)O.CO3.N45 | [C][O][C][=Branch][=O][pop][C][C][C][C][Branch][N][C][=Branch][=O][pop][C][=C][C][=C][Branch][C][#N][pop][N][Ring1][#Branch][pop][Branch][C][=Branch][=O][pop][O][pop][C][C][Ring2][Ring1][=Branch] | 0.002002 | 0.256109 | 26.202143 | 0.703217 | 3.007705 | -0.279222 | 0.80278 | 319.317 | 2 | 0 | 0.01 | 0.001334 | 0.072 | 0.128788 | 0.096296 | 0.253968 | 0.182456 | 0.220646 | 0.10777 | 0.093935 | 0 | 0.000129 | 0.65992 | 0.515394 | 0.004852 | 0.15859 | 0.141306 | 0 | 0.099155 | 0 | 0.767386 | 0.359606 | -0.929725 |
Cc1nsc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)n1 | CcnscNS=O)=O)ccccc-cccccc6))))))c6))))))))n5 | [C][C][=N][S][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=N][Ring2][Ring1][Branch1] | S4(=O)(=O)c1cccc6c1.Cc1nsc5n1.c16ccccc1.N45 | [C][C][=N][S][C][Branch][N][S][=Branch][=O][pop][=Branch][=O][pop][C][=C][C][=C][C][Branch][C][=C][C][=C][C][=C][Ring1][=Branch][pop][=C][Ring1][#C][pop][=N][Ring2][Ring1][O] | 0.017842 | 0.963258 | 77.683835 | 0.795882 | 2.103723 | -1.803188 | 3.31432 | 331.422 | 3 | 0 | 0.05 | 0.000674 | 0.27619 | 0.137405 | 0.243697 | 0.306011 | 0.182456 | 0.055556 | 0.019246 | 0.134059 | 0 | 0.014264 | 0.147876 | 0.303971 | 0.082412 | 0.06453 | 0.396264 | 0.00114 | 0.061842 | 0 | 0.789907 | 0.393638 | 1.905835 |
Cc1c[nH]c(C(=O)N2CC[C@@](C)(CNCc3ncnn3C(C)C)C2)n1 | Ccc[nH]cC=O)NCC[C@@]C)CNCcncnn5CC)C))))))))))C5))))))n5 | [C][C][=C][NH1][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][S][C][N][C][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][P][=N][Ring2][Ring1][Branch2] | N14CC[C@]%10(C)C1.Cc1c[nH]c7n1.c19ncnn18.C47=O.C8(C)C.C5%10.N56.C69 | [C][C][=C][N][C][Branch][C][=Branch][=O][pop][N][C][C][C][Branch][C][pop][Branch][C][N][C][C][=N][C][=N][N][Branch][C][Branch][C][pop][C][pop][Ring1][Branch][pop][C][Ring2][Ring1][Ring2][pop][=N][Ring2][Ring1][=C] | 0.001322 | 0.137024 | 53.086198 | 0.828336 | 3.844069 | -1.210033 | 1.53252 | 345.451 | 3 | 0 | 0.05 | 0.005959 | 0.076336 | 0.138686 | 0.123188 | 0.205882 | 0.247423 | 0.179941 | 0.111803 | 0.093185 | 0 | 0 | 0.585319 | 0.50456 | 0.014608 | 0.345033 | 0.3371 | 0.001658 | 0.000191 | 0 | 0.780241 | 0.379031 | -1.424367 |
C[C@H](c1ccc(F)c(F)c1)N(C)C[C@H]1CCN(C(=O)C#CC2CC2)C1 | C[C@H]ccccF)cF)c6))))))NC)C[C@H]CCNC=O)C#CCCC3))))))C5 | [C][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][C][C][C][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][Ring1][N] | c17ccc(F)c(F)c1.C3(=O)C#CC1CC1.[C@H]16CCN3C1.C[C@@H]47.N45C.C56 | [C][CH1][Branch][C][=C][C][=C][Branch][F][pop][C][Branch][F][pop][=C][Ring1][O][pop][N][Branch][C][pop][C][CH1][C][C][N][Branch][C][=Branch][=O][pop][C][#C][C][C][C][Ring1][Ring1][pop][C][Ring1][#C] | 0.215428 | 0.753725 | 76.721505 | 0.781795 | 3.557985 | -1.421605 | 3.2195 | 346.421 | 3 | 0 | 0.03 | 0.568431 | 0.111111 | 0.107143 | 0.157895 | 0.429379 | 0.266667 | 0.257964 | 0.113074 | 0.099847 | 0 | 0 | 0.000246 | 0.000357 | 0.021992 | 0.141306 | 0.338384 | 0 | 0.013146 | 0 | 0.773455 | 0.368777 | 0.095006 |
CCN(C)C(=O)CONC(=N)[C@@H](C)CN(C)C(=O)OC(C)(C)C | CCNC)C=O)CONC=N)[C@@H]C)CNC)C=O)OCC)C)C | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][N][C][=Branch1][C][=N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | O4NC(=N)[C@@H](C)C7.C2(=O)C4.C5(C)(C)C.N26C.N37C.C13=O.CC6.O15 | [C][C][N][Branch][C][pop][C][=Branch][=O][pop][C][O][N][C][=Branch][=N][pop][CH1][Branch][C][pop][C][N][Branch][C][pop][C][=Branch][=O][pop][O][C][Branch][C][pop][Branch][C][pop][C] | 0.011421 | 0.85376 | 57.712067 | 0.418586 | 3.571133 | -0.996948 | 1.46617 | 330.429 | 0 | 0 | 0 | 0.001692 | 0.031746 | 0.066176 | 0.074627 | 0.199475 | 0.157706 | 0.127132 | 0.053559 | 0.032828 | 0 | 0 | 0.572587 | 0.40011 | 0.012437 | 0.007343 | 0.000043 | 0.000154 | 0.000003 | 0 | 0.763518 | 0.35376 | -1.143177 |
O=C(NCC1[C@H]2CN(C(=O)C3(F)CCCC3)C[C@H]12)C1=CCCC1 | O=CNCC[C@H]CNC=O)CF)CCCC5))))))C[C@H]65))))))))C=CCCC5 | [O][=C][Branch2][Ring1][=N][N][C][C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][=C][Ring1][=N][C][=C][C][C][C][Ring1][Branch1] | O=C4C1=CCCC1.C18[C@H]2CN5C[C@H]12.C17(F)CCCC1.C57=O.N46.C68 | [O][=C][Branch][N][C][C][CH1][C][N][Branch][C][=Branch][=O][pop][C][Branch][F][pop][C][C][C][C][Ring1][=Branch][pop][C][CH1][Ring1][P][Ring1][S][pop][C][=C][C][C][C][Ring1][Branch] | 0.001754 | 0.175244 | -0.675739 | 0.863162 | 3.921444 | -0.093343 | 2.1996 | 320.408 | 4 | 0 | 0.01 | 0.002487 | 0.045802 | 0.078014 | 0.070922 | 0.200501 | 0.089744 | 0.182254 | 0.078735 | 0.054948 | 0 | 0 | 0.020458 | 0.033242 | 0.019041 | 0.00735 | 0.100874 | 0.000864 | 0.00475 | 0 | 0.754877 | 0.340702 | -1.052113 |
CNC(=O)NCCC(=O)NC[C@@H](O)CN[C@@H](C)c1cnccn1 | CNC=O)NCCC=O)NC[C@@H]O)CN[C@@H]C)ccnccn6 | [C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C@@H1][Branch1][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1] | c19cnccn1.C5CC4=O.C6[C@@H](O)C7.C23=O.[C@@H]89C.CN2.N35.N46.N78 | [C][N][C][=Branch][=O][pop][N][C][C][C][=Branch][=O][pop][N][C][CH1][Branch][O][pop][C][N][CH1][Branch][C][pop][C][=C][N][=C][C][=N][Ring1][=Branch] | 0.424253 | 0.758059 | 93.907197 | 0.393125 | 3.259897 | -1.245162 | -1.0766 | 324.385 | 1 | 0 | 0.02 | 0.006371 | 0.062992 | 0.079137 | 0.071942 | 0.203562 | 0.246377 | 0.18107 | 0.050533 | 0.052705 | 0 | 0 | 0.69167 | 0.485948 | 0.00018 | 0.134894 | 0.006553 | 0 | 0.003468 | 0 | 0.773021 | 0.36812 | -2.542577 |
CC(C)c1nc(CN[C@@H]2CCCN(C(=O)[C@H](C)C3CCC3)C2)no1 | CCC)cncCN[C@@H]CCCNC=O)[C@H]C)CCCC4))))))C6))))))))no5 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][O][C][N][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2][C][Ring1][=C][=N][O][Ring2][Ring1][Branch1] | [C@@H]16CCCN4C1.c17nc8no1.C4(=O)[C@@H]9C.C19CCC1.CC7C.C58.N56 | [C][C][Branch][C][pop][C][=N][C][Branch][C][N][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][CH1][Branch][C][pop][C][C][C][C][Ring1][Ring2][pop][C][Ring1][P][pop][=N][O][Ring2][Ring1][O] | 0.000749 | 0.784099 | 77.504101 | 0.865893 | 3.398577 | -1.559783 | 2.7098 | 334.464 | 3 | 0 | 0 | 0.004911 | 0.045455 | 0.077465 | 0.093525 | 0.187654 | 0.206186 | 0.182648 | 0.134953 | 0.073499 | 0 | 0 | 0.159829 | 0.284745 | 0.051685 | 0.168795 | 0.273179 | 0.000324 | 0.000007 | 0 | 0.769958 | 0.363492 | -0.069106 |
Cc1cc(C)c(C(=O)N[C@@H](CNCC[C@H](C)F)C2CC2)s1 | CcccC)cC=O)N[C@@H]CNCC[C@H]C)F))))))CCC3))))))s5 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][N][C][C][C@H1][Branch1][C][C][F][C][C][C][Ring1][Ring1][S][Ring2][Ring1][Ring2] | Cc1cc(C)c7s1.C6C[C@H](C)F.[C@@H]48C5.C37=O.C18CC1.N34.N56 | [C][C][=C][C][Branch][C][pop][=C][Branch][C][=Branch][=O][pop][N][CH1][Branch][C][N][C][C][CH1][Branch][C][pop][F][pop][C][C][C][Ring1][Ring1][pop][S][Ring2][Ring1][#Branch] | 0.002625 | 0.859589 | 32.364884 | 0.723778 | 3.619586 | -0.777442 | 3.21104 | 312.454 | 2 | 0 | 0 | 0.010949 | 0.07563 | 0.125984 | 0.109375 | 0.266667 | 0.266667 | 0.201194 | 0.124014 | 0.07043 | 0 | 0 | 0.004693 | 0.009639 | 0.049282 | 0.153592 | 0.13061 | 0.000001 | 0.005416 | 0 | 0.773433 | 0.368744 | 0.015203 |
CCn1cc(CC(=O)N[C@](C)(CO)C(=O)O)c2ccccc21 | CCnccCC=O)N[C@]C)CO))C=O)O))))))cccccc69 | [C][C][N][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n15cc6c2ccccc21.[C@]4(C)(CO)C(=O)O.C6C3=O.CC5.N34 | [C][C][N][C][=C][Branch][C][C][=Branch][=O][pop][N][C][Branch][C][pop][Branch][C][O][pop][C][=Branch][=O][pop][O][pop][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch][Ring1][=Branch] | 0.001898 | 0.920255 | 87.857866 | 0.746463 | 2.841928 | -0.691442 | 1.1555 | 304.346 | 2 | 0 | 0 | 0.000337 | 0.12931 | 0.123077 | 0.169355 | 0.3 | 0.333333 | 0.239148 | 0.040517 | 0.113855 | 0 | 0.000001 | 0.689649 | 0.56624 | 0.00868 | 0.373002 | 0.173807 | 0.005733 | 0.13239 | 0 | 0.763592 | 0.353872 | -0.484924 |
CN(Cc1ccc(Cl)s1)C(=O)[C@@H]1OC[C@@H]2COCC[C@H]21 | CNCccccCl)s5))))))C=O)[C@@H]OC[C@@H]COCC[C@H]69 | [C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][O][C][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][Ring1][=Branch2] | [C@@H]15OC[C@@H]2COCC[C@H]21.c16ccc(Cl)s1.CN34.C35=O.C46 | [C][N][Branch][C][C][=C][C][=C][Branch][Cl][pop][S][Ring1][=Branch][pop][C][=Branch][=O][pop][CH1][O][C][CH1][C][O][C][C][CH1][Ring1][N][Ring1][=Branch] | 0.002924 | 0.453382 | 31.882124 | 0.859585 | 3.887715 | -0.919251 | 2.4114 | 315.822 | 3 | 0 | 0 | 0.003043 | 0.066667 | 0.108527 | 0.126984 | 0.321839 | 0.212121 | 0.224 | 0.102564 | 0.082155 | 0 | 0.000374 | 0.004856 | 0.006584 | 0.016574 | 0.128919 | 0.341565 | 0.000076 | 0.062644 | 0 | 0.761377 | 0.350525 | -0.863982 |
C[C@@H](CCNC(=O)Cc1cncn1C)NC(=O)CO[C@@H]1CCOC1 | C[C@@H]CCNC=O)Cccncn5C)))))))))))NC=O)CO[C@@H]CCOC5 | [C][C@@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][O][C@@H1][C][C][O][C][Ring1][Branch1] | c18cncn1C.C[C@H]6CC7.[C@@H]15CCOC1.C2(=O)C8.C3(=O)C4.N27.N36.O45 | [C][CH1][Branch][C][C][N][C][=Branch][=O][pop][C][C][=C][N][=C][N][Branch][C][pop][Ring1][Branch][pop][N][C][=Branch][=O][pop][C][O][CH1][C][C][O][C][Ring1][Branch] | 0.001218 | 0.896498 | 83.247186 | 0.649076 | 3.435207 | -0.834842 | -0.2209 | 338.408 | 2 | 0 | 0 | 0.00225 | 0.061069 | 0.1 | 0.100719 | 0.268734 | 0.143791 | 0.193237 | 0.102273 | 0.082133 | 0 | 0 | 0.661213 | 0.503487 | 0.000923 | 0.159523 | 0.134068 | 0 | 0.00099 | 0 | 0.784602 | 0.385621 | -2.156314 |
O=C1NC[C@H](C(=O)N[C@]23CCC[C@H]2N(C(=O)Cc2ccc[nH]2)CC3)N1 | O=CNC[C@H]C=O)N[C@]CCC[C@H]5NC=O)Ccccc[nH]5)))))))CC8))))))))))N5 | [O][=C][N][C][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@][C][C][C][C@H1][Ring1][Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][S][N][Ring2][Ring1][Branch2] | [C@]126CCC[C@H]1N5CC2.O=C1NC[C@H]7N1.c18ccc[nH]1.C5(=O)C8.C47=O.N46 | [O][=C][N][C][CH1][Branch][C][=Branch][=O][pop][N][C][C][C][C][CH1][Branch][N][Branch][C][=Branch][=O][pop][C][C][=C][C][=C][N][Ring1][Branch][pop][C][C][Ring2][Ring1][Ring1][pop][Ring1][Branch][pop][N][Ring2][Ring1][=C] | 0.006827 | 0.363227 | 1.782151 | 0.611038 | 4.42609 | 0.198094 | -0.1216 | 345.403 | 4 | 0 | 0.02 | 0.004835 | 0.067164 | 0.112676 | 0.113475 | 0.272727 | 0.166667 | 0.215429 | 0.083309 | 0.094815 | 0 | 0 | 0.650059 | 0.591878 | 0.001147 | 0.144003 | 0.127597 | 0 | 0.0177 | 0 | 0.760329 | 0.348942 | -3.275875 |
Cc1c(Cl)cccc1NC(=O)NC[C@@H]1CCCN[C@@H]1C | CccCl)cccc6NC=O)NC[C@@H]CCCN[C@@H]6C | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][C@@H1][Ring1][=Branch1][C] | Cc1c5cccc1Cl.[C@@H]16CCCN[C@@H]1C.C23=O.N25.N34.C46 | [C][C][=C][Branch][Cl][pop][C][=C][C][=C][Branch][N][C][=Branch][=O][pop][N][C][CH1][C][C][C][N][CH1][Branch][C][pop][Ring1][=Branch][pop][Ring1][#Branch] | 0.002867 | 0.659141 | 61.166881 | 0.802164 | 3.062172 | -1.162134 | 3.15802 | 295.814 | 2 | 0 | 0 | 0.006958 | 0.094828 | 0.145161 | 0.128 | 0.384384 | 0.35 | 0.212202 | 0.118421 | 0.099065 | 0 | 0 | 0.024961 | 0.056256 | 0.059489 | 0.129488 | 0.163778 | 0.000133 | 0.047208 | 0 | 0.77208 | 0.366699 | 0.646984 |
CN(CCCF)C(=O)c1ccccc1OCc1cn2ccccc2n1 | CNCCCF))))C=O)cccccc6OCccnccccc6n9 | [C][N][Branch1][Branch1][C][C][C][F][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c18cn2ccccc2n1.c17ccccc15.C6CCF.CN36.C37=O.O45.C48 | [C][N][Branch][C][C][C][F][pop][C][=Branch][=O][pop][C][=C][C][=C][C][=C][Branch][O][C][C][=C][N][C][=C][C][=C][C][=Branch][=N][Ring1][N][pop][Ring1][=Branch][pop][Ring1][=Branch] | 0.003249 | 0.925463 | 135.607042 | 0.662053 | 2.41774 | -2.339265 | 3.3449 | 341.386 | 3 | 0 | 0.04 | 0.001067 | 0.172131 | 0.120567 | 0.189394 | 0.404372 | 0.258503 | 0.184305 | 0.017496 | 0.111694 | 0 | 0 | 0.011355 | 0.027195 | 0.067721 | 0.09534 | 0.438178 | 0.000009 | 0.234488 | 0 | 0.781137 | 0.380385 | 1.550421 |
CCN(Cc1cccs1)C(=O)C(=O)Nc1cc(C(=O)O)cs1 | CCNCccccs5))))))C=O)C=O)NcccC=O)O))cs5 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][S][Ring1][Branch2] | c16cc7cs1.c18cccs1.C2(=O)C3=O.N245.C7(=O)O.CC4.C58.N36 | [C][C][N][Branch][C][C][=C][C][=C][S][Ring1][Branch][pop][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][=C][C][Branch][C][=Branch][=O][pop][O][pop][=C][S][Ring1][O] | 0.002671 | 0.934353 | 77.051257 | 0.820182 | 2.692294 | -2.028613 | 2.495 | 338.41 | 2 | 0 | 0.03 | 0.000132 | 0.109244 | 0.113636 | 0.140625 | 0.284153 | 0.237037 | 0.130841 | 0.027995 | 0.084997 | 0 | 0.011642 | 0.444709 | 0.495559 | 0.046931 | 0.371391 | 0.146997 | 0.063121 | 0.043863 | 0 | 0.780233 | 0.379019 | 0.628486 |
COc1cc(CN[C@@H]2CCCC[C@@H]2N(C)C)c(Cl)cc1O | COcccCN[C@@H]CCCC[C@@H]6NC)C))))))))))cCl)cc6O | [C][O][C][=C][C][Branch1][S][C][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][O] | c13cc7c(Cl)cc1O.[C@@H]15CCCC[C@@H]16.N6(C)C.CO3.C47.N45 | [C][O][C][=C][C][Branch][C][N][CH1][C][C][C][C][CH1][Branch][N][Branch][C][pop][C][pop][Ring1][=Branch][pop][=C][Branch][Cl][pop][C][=C][Branch][O][pop][Ring2][Ring1][Branch] | 0.00107 | 0.926503 | 40.913295 | 0.877034 | 3.086167 | -0.197201 | 3.0166 | 312.841 | 2 | 0 | 0 | 0.279435 | 0.066116 | 0.125 | 0.144 | 0.347826 | 0.341463 | 0.347985 | 0.12923 | 0.087965 | 0 | 0 | 0.009444 | 0.018406 | 0.042056 | 0.152892 | 0.134894 | 0.000009 | 0.005669 | 0 | 0.775248 | 0.371487 | 0.5196 |
Cc1nccc(NCc2ccccc2OCC(F)F)n1 | CcncccNCcccccc6OCCF)F))))))))))))n6 | [C][C][=N][C][=C][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][=N][Ring2][Ring1][Ring1] | Cc1nccc6n1.c17ccccc14.C3C(F)F.N56.C57.O34 | [C][C][=N][C][=C][C][Branch][N][C][C][=C][C][=C][C][=C][Branch][O][C][C][Branch][F][pop][F][pop][Ring1][=Branch][pop][=N][Ring2][Ring1][=Branch] | 0.015858 | 0.838291 | 101.563412 | 0.882541 | 2.301547 | -1.725657 | 3.04102 | 279.29 | 2 | 0 | 0.03 | 0.00086 | 0.163636 | 0.134921 | 0.163934 | 0.350877 | 0.248062 | 0.165375 | 0.02381 | 0.108442 | 0 | 0.012588 | 0.013308 | 0.023322 | 0.041078 | 0.221766 | 0.149532 | 0.000153 | 0.064875 | 0 | 0.807572 | 0.420331 | 1.477957 |
c1ccc(-c2nc(CNCCCO[C@H]3CCCCO3)co2)cc1 | cccc-cncCNCCCO[C@H]CCCCO6))))))))))))co5)))))cc6 | [C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][N][C][C][C][O][C@H1][C][C][C][C][O][Ring1][=Branch1][=C][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c1ccc9cc1.c19nc8co1.[C@H]15CCCCO1.C7CC4.C68.N67.O45 | [C][=C][C][=C][Branch][C][=N][C][Branch][C][N][C][C][C][O][CH1][C][C][C][C][O][Ring1][=Branch][pop][=C][O][Ring2][Ring1][Ring2][pop][C][=C][Ring2][Ring1][=N] | 0.00378 | 0.89631 | 99.113745 | 0.756808 | 2.776773 | -0.815286 | 3.3645 | 316.401 | 3 | 0 | 0 | 0.007879 | 0.102362 | 0.115108 | 0.157895 | 0.371585 | 0.266667 | 0.190955 | 0.059214 | 0.107733 | 0 | 0 | 0.035734 | 0.093238 | 0.080212 | 0.333333 | 0.39841 | 0.000022 | 0.017439 | 0 | 0.784543 | 0.385531 | 1.133343 |
CCCOc1ccc(CNC(=O)C(=O)N(CC)[C@H](C)C(C)C)cn1 | CCCOccccCNC=O)C=O)NCC))[C@H]C)CC)C))))))))cn6 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Ring2] | c15ccc9cn1.C2(=O)C3=O.[C@@H]8(C)C(C)C.CCC4.N378.O45.C69.N26.C7C | [C][C][C][O][C][=C][C][=C][Branch][C][N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][Branch][C][C][pop][CH1][Branch][C][pop][C][Branch][C][pop][C][pop][C][=N][Ring2][Ring1][#Branch] | 0.00191 | 0.963957 | 113.156529 | 0.740512 | 2.958613 | -1.953336 | 2.3796 | 335.448 | 1 | 0 | 0 | 0.000674 | 0.088 | 0.143939 | 0.111111 | 0.341598 | 0.278388 | 0.192696 | 0.061891 | 0.085759 | 0 | 0 | 0.202009 | 0.285831 | 0.037025 | 0.152754 | 0.008052 | 0.001916 | 0.000046 | 0 | 0.769776 | 0.363217 | 0.228518 |
CNS(=O)(=O)CCN1C(=O)N(C)C2(CCCCC2)C1=O | CNS=O)=O)CCNC=O)NC)CCCCCC6)))))C5=O | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=O] | N14C(=O)N(C)C2(CCCCC2)C1=O.S3(=O)(=O)CC4.CN3 | [C][N][S][=Branch][=O][pop][=Branch][=O][pop][C][C][N][C][=Branch][=O][pop][N][Branch][C][pop][C][Branch][C][C][C][C][C][Ring1][=Branch][pop][C][=Branch][=O][pop][Ring1][#C] | 0.023244 | 0.738478 | 43.461172 | 0.748067 | 3.167201 | -1.194531 | 0.1325 | 303.384 | 2 | 0 | 0 | 0.000518 | 0.077586 | 0.111111 | 0.158333 | 0.20765 | 0.117216 | 0.133668 | 0.093708 | 0.100469 | 0 | 0.000007 | 0.48382 | 0.45357 | 0.00153 | 0.007017 | 0.093821 | 0.000001 | 0.007936 | 0 | 0.756761 | 0.34355 | -1.588391 |
C[C@@H](CC(=O)n1ncc(C#N)c1N)C(=O)c1ccc(Cl)cc1 | C[C@@H]CC=O)nnccC#N))c5N))))))))C=O)ccccCl)cc6 | [C][C@@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C[C@@H](CC(=O)n1ncc(C#N)c1N)C2=O.c12ccc(Cl)cc1 | [C][CH1][Branch][C][C][=Branch][=O][pop][N][N][=C][C][Branch][C][#N][pop][=C][Branch][N][pop][Ring1][#Branch][pop][C][=Branch][=O][pop][C][=C][C][=C][Branch][Cl][pop][C][=C][Ring1][#Branch] | 0.005636 | 0.952467 | 66.008821 | 0.873157 | 3.023172 | -1.34908 | 2.53968 | 316.748 | 2 | 0 | 0.01 | 0.00008 | 0.169643 | 0.123077 | 0.141732 | 0.34188 | 0.313725 | 0.140845 | 0.034884 | 0.095067 | 0 | 0.012588 | 0.523836 | 0.489271 | 0.04528 | 0.302765 | 0.156526 | 0.004679 | 0.065792 | 0 | 0.793502 | 0.399069 | 0.262672 |
CCCN(CC)c1ccc(C(=O)N[C@H](CC)CCO)cc1 | CCCNCC))ccccC=O)N[C@H]CC))CCO))))))cc6 | [C][C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][C][O][C][=C][Ring1][#C] | c16ccc7cc1.[C@@H]5(CC)CCO.CCC3.N346.C27=O.C4C.N25 | [C][C][C][N][Branch][C][C][pop][C][=C][C][=C][Branch][C][=Branch][=O][pop][N][CH1][Branch][C][C][pop][C][C][O][pop][C][=C][Ring2][Ring1][C] | 0.002434 | 0.93923 | 100.882236 | 0.735646 | 2.568201 | -0.941173 | 2.8137 | 292.423 | 1 | 0 | 0 | 0.001071 | 0.102564 | 0.133858 | 0.134921 | 0.45679 | 0.383333 | 0.300366 | 0.060976 | 0.086302 | 0 | 0 | 0.028162 | 0.055648 | 0.042055 | 0.138429 | 0.007413 | 0.000058 | 0.000353 | 0 | 0.769216 | 0.36237 | 0.999559 |
CC1(CCC(=O)N2C[C@@H]3[C@H](C2)[C@H]3NC(=O)C2(C)CCC2)CC1 | CCCCC=O)NC[C@@H][C@H]C5)[C@H]3NC=O)CC)CCC4))))))))))))))CC3 | [C][C][Branch2][Ring1][P][C][C][C][=Branch1][C][=O][N][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch1] | N14C[C@@H]2[C@@H]6[C@@H]2C1.C8CC4=O.C17(C)CCC1.CC18CC1.C57=O.N56 | [C][C][Branch][C][C][C][=Branch][=O][pop][N][C][CH1][CH1][Branch][C][Ring1][Branch][pop][CH1][Branch][N][C][=Branch][=O][pop][C][Branch][C][pop][C][C][C][Ring1][Branch][pop][Ring1][Ring2][pop][C][C][Ring2][Ring1][O] | 0.002333 | 0.643824 | 14.823864 | 0.84726 | 3.896453 | 0.225704 | 2.3299 | 304.434 | 4 | 0 | 0 | 0.003663 | 0.031496 | 0.089552 | 0.08209 | 0.197917 | 0.125 | 0.174917 | 0.124065 | 0.057515 | 0 | 0 | 0.019478 | 0.032811 | 0.01932 | 0.008003 | 0.108697 | 0.000119 | 0.000189 | 0 | 0.756733 | 0.343507 | -0.931287 |
Cn1nnnc1CN1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1CCOC1 | Cnnnnc5CNC[C@H]CC[C@@H]C7)N5C=O)[C@H]CCOC5 | [C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1] | N14C[C@H]2CC[C@@H](C1)N23.Cn1nnnc16.[C@H]15CCOC1.C35=O.C46 | [C][N][N][=N][N][=C][Branch][C][N][C][CH1][C][C][CH1][Branch][C][Ring1][#Branch][pop][N][Branch][C][=Branch][=O][pop][CH1][C][C][O][C][Ring1][Branch][pop][Ring1][=Branch][pop][Ring1][Branch] | 0.047095 | 0.898693 | 31.626283 | 0.743668 | 4.422548 | -1.438957 | -0.5782 | 306.37 | 4 | 0 | 0.01 | 0.004894 | 0.038462 | 0.056338 | 0.087591 | 0.251969 | 0.105611 | 0.150235 | 0.100419 | 0.075586 | 0 | 0 | 0.328002 | 0.34465 | 0.000414 | 0.139633 | 0.084082 | 0 | 0.012809 | 0 | 0.769044 | 0.36211 | -3.589964 |
CCCCc1nc2ccc(NC(=O)CNC(=O)CCC(C)C)cc2[nH]1 | CCCCcnccccNC=O)CNC=O)CCCC)C)))))))))cc6[nH]9 | [C][C][C][C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][Branch1] | c17nc2ccc6cc2[nH]1.C4(=O)CCC(C)C.CCCC7.C3(=O)C5.N36.N45 | [C][C][C][C][C][=N][C][=C][C][=C][Branch][N][C][=Branch][=O][pop][C][N][C][=Branch][=O][pop][C][C][C][Branch][C][pop][C][pop][C][=C][Branch][N][Ring2][Ring1][O][pop][Ring2][Ring1][Branch] | 0.001269 | 0.957686 | 176.344188 | 0.651411 | 2.174013 | -1.577621 | 3.3964 | 344.459 | 2 | 0 | 0 | 0.00164 | 0.110236 | 0.122302 | 0.123188 | 0.354839 | 0.263889 | 0.199234 | 0.058581 | 0.111431 | 0 | 0 | 0.286577 | 0.553463 | 0.122762 | 0.382546 | 0.162502 | 0.000009 | 0.000145 | 0 | 0.789356 | 0.392804 | 1.878732 |
Cc1cc(CNC[C@@H]2CCCN2C(=O)CCCn2ccnc2)cs1 | CcccCNC[C@@H]CCCN5C=O)CCCnccnc5)))))))))))))))))cs5 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][S][Ring2][Ring1][#Branch1] | Cc1cc8cs1.[C@@H]17CCCN13.C3(=O)CCC6.n16ccnc1.C48.N45.C57 | [C][C][=C][C][Branch][C][N][C][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][C][C][C][N][C][=C][N][=C][Ring1][Branch][pop][Ring1][Branch][pop][=C][S][Ring2][Ring1][=N] | 0.009035 | 0.760319 | 99.431262 | 0.799536 | 3.087437 | -1.733453 | 2.81402 | 346.5 | 3 | 0 | 0 | 0.014512 | 0.101563 | 0.114286 | 0.148148 | 0.252525 | 0.247423 | 0.21119 | 0.075311 | 0.092737 | 0 | 0 | 0.021006 | 0.043303 | 0.040851 | 0.345033 | 0.349482 | 0.000077 | 0.001998 | 0 | 0.780151 | 0.378895 | 0.376839 |
CCOCCCNC(=O)N1CCC(C)(C(C)C)CC1 | CCOCCCNC=O)NCCCC)CC)C))CC6 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2] | N13CCC7(C)CC1.C5CC6.C23=O.C7(C)C.CC4.O45.N26 | [C][C][O][C][C][C][N][C][=Branch][=O][pop][N][C][C][C][Branch][C][pop][Branch][C][Branch][C][pop][C][pop][C][C][Ring1][=N] | 0.069106 | 0.841946 | 81.858778 | 0.754051 | 2.571858 | -0.836308 | 2.8807 | 270.417 | 1 | 0 | 0.01 | 0.001611 | 0.025 | 0.104 | 0.104839 | 0.237288 | 0.153257 | 0.177285 | 0.132686 | 0.06417 | 0 | 0 | 0.005538 | 0.009488 | 0.028203 | 0.008071 | 0.006644 | 0 | 0.000011 | 0 | 0.753825 | 0.339114 | 1.041884 |
CN(Cc1ccccc1N(C)C)C(=O)CC1CC(F)(F)C1 | CNCcccccc6NC)C)))))))))C=O)CCCCF)F)C4 | [C][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] | c16ccccc14.C15CC(F)(F)C1.C2(=O)C5.CN23.N4(C)C.C36 | [C][N][Branch][C][C][=C][C][=C][C][=C][Branch][N][Branch][C][pop][C][pop][Ring1][=Branch][pop][C][=Branch][=O][pop][C][C][C][C][Branch][F][pop][Branch][F][pop][C][Ring1][=Branch] | 0.00163 | 0.240751 | 65.775051 | 0.833122 | 2.579999 | -1.019514 | 3.1464 | 296.361 | 2 | 0 | 0 | 0.00581 | 0.104348 | 0.145161 | 0.194915 | 0.448598 | 0.308943 | 0.223368 | 0.094837 | 0.097387 | 0 | 0 | 0.000274 | 0.000356 | 0.020234 | 0.113285 | 0.159296 | 0 | 0.061379 | 0 | 0.759664 | 0.347937 | 1.21736 |
CN(C)[S@](C)(=O)=NC(=O)Cn1c(=O)[nH]cc(C#N)c1=O | CNC)[S@]C)=O)=NC=O)Cnc=O)[nH]ccC#N))c6=O | [C][N][Branch1][C][C][S@][Branch1][C][C][=Branch1][C][=O][=N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][Branch1][Ring1][C][#N][C][Ring1][=Branch2][=O] | CN(C)[S@](C)(=O)=NC(=O)C2.n12c(=O)[nH]cc(C#N)c1=O | [C][N][Branch][C][pop][S][Branch][C][pop][=Branch][=O][pop][=N][C][=Branch][=O][pop][C][N][C][=Branch][=O][pop][N][C][=C][Branch][C][#N][pop][C][=Branch][=O][pop][Ring1][N] | 0.004227 | 0.622513 | 29.624314 | 0.726643 | 3.892935 | -1.494765 | -1.49072 | 299.312 | 1 | 0 | 0 | 0.000594 | 0.088496 | 0.104 | 0.141667 | 0.198347 | 0.243902 | 0.057007 | 0.05547 | 0.082658 | 0.000068 | 0.093014 | 0.654787 | 0.316806 | 0.000058 | 0.109438 | 0.006131 | 0 | 0.001005 | 0 | 0.776884 | 0.373958 | -3.590773 |
Cc1nnc([C@@H](C)N2CC(O)(CNC(=O)c3cnn(C)c3)C2)o1 | Ccnnc[C@@H]C)NCCO)CNC=O)ccnnC)c5))))))))C4)))))o5 | [C][C][=N][N][=C][Branch2][Ring1][S][C@@H1][Branch1][C][C][N][C][C][Branch1][C][O][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#C][O][Ring2][Ring1][=Branch1] | Cc1nnc8o1.N15CC9(O)C1.c17cnn(C)c1.[C@H]58C.C47=O.C69.N46 | [C][C][=N][N][=C][Branch][CH1][Branch][C][pop][N][C][C][Branch][O][pop][Branch][C][N][C][=Branch][=O][pop][C][C][=N][N][Branch][C][pop][C][=Ring1][=Branch][pop][C][Ring2][Ring1][C][pop][O][Ring2][Ring1][N] | 0.025934 | 0.603617 | 69.750894 | 0.774599 | 3.386129 | -1.834667 | -0.35078 | 320.353 | 3 | 0 | 0.02 | 0.015811 | 0.080645 | 0.120301 | 0.112782 | 0.253968 | 0.266667 | 0.149184 | 0.095238 | 0.085931 | 0 | 0.000002 | 0.708375 | 0.448583 | 0.000682 | 0.341565 | 0.319941 | 0 | 0.039837 | 0 | 0.784495 | 0.38546 | -2.187985 |
COC(=O)[C@@H](CC(=O)O)OC(=O)[C@H]1C[C@H](C)CO1 | COC=O)[C@@H]CC=O)O)))OC=O)[C@H]C[C@H]C)CO5 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][C][C][C][O][Ring1][=Branch1] | C2(=O)[C@H]4CC(=O)O.[C@H]15C[C@H](C)CO1.C35=O.CO2.O34 | [C][O][C][=Branch][=O][pop][CH1][Branch][C][C][=Branch][=O][pop][O][pop][O][C][=Branch][=O][pop][CH1][C][CH1][Branch][C][pop][C][O][Ring1][=Branch] | 0.003176 | 0.945298 | -6.81539 | 0.692735 | 3.819972 | 1.001364 | -0.0291 | 260.242 | 1 | 0 | 0 | 0.000716 | 0.025862 | 0.089431 | 0.055556 | 0.19209 | 0.12549 | 0.180791 | 0.118678 | 0.053202 | 0 | 0.004283 | 0.629282 | 0.448784 | 0.001179 | 0.008723 | 0.006505 | 0 | 0.000909 | 0 | 0.757721 | 0.345 | -2.484206 |
CCO[C@@H]1C[C@H](NC(=O)N[C@@H]2C[C@H]2C(C)C)C1(CC)CC | CCO[C@@H]C[C@H]NC=O)N[C@@H]C[C@H]3CC)C))))))))C4CC))CC | [C][C][O][C@@H1][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][C][C][Ring1][=C][Branch1][Ring1][C][C][C][C] | [C@@H]16C[C@H]7C1%10%11.[C@@H]18C[C@H]19.C34=O.C9(C)C.CC5.O56.N37.N48.C%10C.C%11C | [C][C][O][CH1][C][CH1][Branch][N][C][=Branch][=O][pop][N][CH1][C][CH1][Branch][C][Branch][C][pop][C][pop][Ring1][Ring1][pop][C][Branch][C][C][pop][Branch][C][C][pop][Ring1][P] | 0.135783 | 0.761964 | 40.80934 | 0.756993 | 4.201683 | 0.358018 | 3.3139 | 296.455 | 2 | 0 | 0.01 | 0.002431 | 0.015873 | 0.091603 | 0.059701 | 0.202667 | 0.144928 | 0.172471 | 0.147202 | 0.054235 | 0 | 0 | 0.014087 | 0.031489 | 0.052716 | 0.008344 | 0.120583 | 0 | 0 | 0 | 0.754709 | 0.340449 | -0.611443 |
CN(C1CC1)[C@H]1CCN(Cc2cnc(NC(=O)OC(C)(C)C)cn2)C1 | CNCCC3)))[C@H]CCNCccncNC=O)OCC)C)C)))))cn6)))))))C5 | [C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][N][Branch2][Ring1][#Branch2][C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][=C][C][Ring2][Ring1][Ring2] | c1%10cnc7cn1.[C@H]19CCN6C1.C5(C)(C)C.CN89.C18CC1.C34=O.C6%10.N47.O35 | [C][N][Branch][C][C][C][Ring1][Ring1][pop][CH1][C][C][N][Branch][C][C][=C][N][=C][Branch][N][C][=Branch][=O][pop][O][C][Branch][C][pop][Branch][C][pop][C][pop][C][=N][Ring1][P][pop][C][Ring2][Ring1][#Branch] | 0.001083 | 0.037387 | 79.632905 | 0.882347 | 3.09137 | -1.62824 | 2.4921 | 347.463 | 3 | 0 | 0.04 | 0.040798 | 0.068702 | 0.099291 | 0.132353 | 0.291667 | 0.186667 | 0.221184 | 0.113636 | 0.083658 | 0 | 0 | 0.181895 | 0.310567 | 0.042127 | 0.145777 | 0.312641 | 0.001262 | 0.000026 | 0 | 0.773024 | 0.368126 | 0.147681 |
Cc1[nH]nc(C(=O)NC[C@H](C)N(C)C(=O)[C@@H]2CC(=O)N(C)C2)c1O | Cc[nH]ncC=O)NC[C@H]C)NC)C=O)[C@@H]CC=O)NC)C5)))))))))))c5O | [C][C][NH1][N][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=Ring2][Ring1][=Branch1][O] | Cc1[nH]nc7c1O.[C@@H]18CC(=O)N(C)C1.C5[C@@H]6C.C37=O.N46C.C48=O.N35 | [C][C][N][N][=C][Branch][C][=Branch][=O][pop][N][C][CH1][Branch][C][pop][N][Branch][C][pop][C][=Branch][=O][pop][CH1][C][C][=Branch][=O][pop][N][Branch][C][pop][C][Ring1][#Branch][pop][C][Branch][O][pop][=Ring2][Ring1][N] | 0.024064 | 0.444402 | 55.127371 | 0.667871 | 3.692263 | -1.467108 | -0.52128 | 337.38 | 2 | 0 | 0.02 | 0.001359 | 0.08 | 0.153846 | 0.120301 | 0.215385 | 0.229391 | 0.140659 | 0.113617 | 0.105721 | 0 | 0 | 0.631858 | 0.492946 | 0.000512 | 0.148886 | 0.136213 | 0 | 0.010627 | 0 | 0.774326 | 0.370092 | -2.674135 |
C[C@H](c1c(F)cccc1F)N(C)CCNC(=O)CCS(C)(=O)=O | C[C@H]ccF)cccc6F)))))))NC)CCNC=O)CCSC)=O)=O | [C][C@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c16c(F)cccc1F.C2(=O)CCS(C)(=O)=O.C[C@@H]36.N34C.C4C5.N25 | [C][CH1][Branch][C][=C][Branch][F][pop][C][=C][C][=C][Branch][F][pop][Ring1][#Branch][pop][N][Branch][C][pop][C][C][N][C][=Branch][=O][pop][C][C][S][Branch][C][pop][=Branch][=O][pop][=O] | 0.065101 | 0.917908 | 93.231413 | 0.773312 | 2.916185 | -1.578293 | 1.5085 | 348.415 | 1 | 0 | 0.05 | 0.001305 | 0.137931 | 0.113636 | 0.168 | 0.477064 | 0.291188 | 0.192771 | 0.058824 | 0.091135 | 0 | 0 | 0.172554 | 0.198972 | 0.010975 | 0.126715 | 0.00754 | 0.03757 | 0.037663 | 0 | 0.518357 | 0.361073 | -0.327903 |
CN(CCNC(=O)[C@H]1CCOC1)C(=O)c1ncccn1 | CNCCNC=O)[C@H]CCOC5)))))))))C=O)cncccn6 | [C][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1] | c16ncccn1.[C@H]17CCOC1.CN34.C4C5.C27=O.C36=O.N25 | [C][N][Branch][C][C][N][C][=Branch][=O][pop][CH1][C][C][O][C][Ring1][Branch][pop][C][=Branch][=O][pop][C][=N][C][=C][C][=N][Ring1][=Branch] | 0.030559 | 0.90866 | 66.415197 | 0.799192 | 2.956709 | -1.351929 | -0.2987 | 278.312 | 2 | 0 | 0.02 | 0.001463 | 0.066667 | 0.1 | 0.11811 | 0.280112 | 0.194757 | 0.159307 | 0.087706 | 0.080067 | 0 | 0.000512 | 0.534453 | 0.500994 | 0.000763 | 0.134033 | 0.13061 | 0 | 0.047602 | 0 | 0.76956 | 0.36289 | -1.636487 |
CC(C)[C@@H](O)C(=O)N[C@H]1[C@@H]2CN(C(=O)Cn3cncn3)C[C@@H]21 | CCC)[C@@H]O)C=O)N[C@H][C@@H]CNC=O)Cncncn5)))))))C[C@@H]56 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C][C@@H1][Ring1][=N][Ring1][=C] | CC(C)[C@@H](O)C4=O.[C@@H]16[C@H]2CN5C[C@@H]12.n17cncn1.C5(=O)C7.N46 | [C][C][Branch][C][pop][CH1][Branch][O][pop][C][=Branch][=O][pop][N][CH1][CH1][C][N][Branch][C][=Branch][=O][pop][C][N][C][=N][C][=N][Ring1][Branch][pop][C][CH1][Ring1][P][Ring1][S] | 0.003436 | 0.80537 | 33.33334 | 0.716652 | 3.893574 | -1.034739 | -1.132 | 307.354 | 3 | 0 | 0.01 | 0.001744 | 0.056 | 0.080882 | 0.081481 | 0.208333 | 0.18638 | 0.124105 | 0.099728 | 0.069124 | 0 | 0.000001 | 0.653419 | 0.480092 | 0.000141 | 0.155457 | 0.308607 | 0 | 0.030942 | 0 | 0.767138 | 0.359231 | -3.341443 |
COc1ccc(CCN[C@@H](C)c2nonc2C)cc1F | COccccCCN[C@@H]C)cnonc5C))))))))))cc6F | [C][O][C][=C][C][=C][Branch1][S][C][C][N][C@@H1][Branch1][C][C][C][=N][O][N][=C][Ring1][Branch1][C][C][=C][Ring1][P][F] | c13ccc7cc1F.c16nonc1C.C7C4.[C@@H]56C.CO3.N45 | [C][O][C][=C][C][=C][Branch][C][C][N][CH1][Branch][C][pop][C][=N][O][N][=C][Branch][C][pop][Ring1][Branch][pop][C][=C][Branch][F][pop][Ring2][Ring1][Ring2] | 0.00398 | 0.87558 | 82.605032 | 0.879598 | 2.944351 | -1.314105 | 2.41902 | 279.315 | 2 | 0 | 0 | 0.022566 | 0.133929 | 0.163934 | 0.128 | 0.324638 | 0.35 | 0.21982 | 0.055556 | 0.104083 | 0 | 0.000451 | 0.076873 | 0.10283 | 0.032401 | 0.276172 | 0.145544 | 0.041111 | 0.095066 | 0 | 0.796559 | 0.403689 | 0.273113 |
Cc1cnc(COC(=O)[C@@H](C)c2ccccc2)s1 | CccncCOC=O)[C@@H]C)cccccc6))))))))))s5 | [C][C][=C][N][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P] | Cc1cnc5s1.c16ccccc1.C3(=O)[C@H]6C.C45.O34 | [C][C][=C][N][=C][Branch][C][O][C][=Branch][=O][pop][CH1][Branch][C][pop][C][=C][C][=C][C][=C][Ring1][=Branch][pop][S][Ring2][Ring1][Ring2] | 0.226192 | 0.978983 | 77.659958 | 0.792663 | 2.685286 | -1.034154 | 3.29842 | 261.346 | 2 | 0 | 0.01 | 0.000115 | 0.140187 | 0.132231 | 0.172414 | 0.324324 | 0.307692 | 0.160149 | 0.052632 | 0.097357 | 0 | 0.016163 | 0.00372 | 0.00702 | 0.039878 | 0.3148 | 0.172177 | 0.000001 | 0.040572 | 0 | 0.759405 | 0.347545 | 1.197032 |
CC[C@@H](NC(=O)[C@@H]1C[C@H]1c1cccc(-c2nn[nH]n2)c1)C(N)=O | CC[C@@H]NC=O)[C@@H]C[C@H]3ccccc-cnn[nH]n5)))))c6)))))))))))CN)=O | [C][C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][Branch1][C][N][=O] | c17cccc6c1.CC[C@@H]4C(N)=O.c16nn[nH]n1.[C@@H]15C[C@H]17.C35=O.N34 | [C][C][CH1][Branch][N][C][=Branch][=O][pop][CH1][C][CH1][Branch][C][=C][C][=C][C][Branch][C][N][=N][N][N][=Ring1][Branch][pop][=C][Ring1][=C][pop][Ring1][Ring1][pop][C][Branch][N][pop][=O] | 0.003438 | 0.487518 | 38.216127 | 0.708801 | 3.404727 | -1.203402 | 0.3503 | 314.349 | 3 | 0 | 0.02 | 0.000516 | 0.133333 | 0.118519 | 0.119403 | 0.314363 | 0.278388 | 0.166667 | 0.061891 | 0.1066 | 0 | 0.000023 | 0.713337 | 0.500265 | 0.002297 | 0.365148 | 0.428174 | 0 | 0.123003 | 0 | 0.770685 | 0.364591 | -1.72151 |
CCN1CCC(N(C)C(=O)c2cc(C3CC3)[nH]c2C2CC2)CC1 | CCNCCCNC)C=O)cccCCC3)))[nH]c5CCC3))))))))))CC6 | [C][C][N][C][C][C][Branch2][Ring1][N][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][C][=Ring1][Branch2][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Branch1] | N15CCC6CC1.c17cc8[nH]c19.N46C.C47=O.C18CC1.C19CC1.CC5 | [C][C][N][C][C][C][Branch][N][Branch][C][pop][C][=Branch][=O][pop][C][C][=C][Branch][C][C][C][Ring1][Ring1][pop][N][C][Branch][C][C][C][Ring1][Ring1][pop][=Ring1][O][pop][C][C][Ring2][Ring1][O] | 0.007653 | 0.708137 | 48.625804 | 0.90509 | 2.747478 | -1.25681 | 3.3258 | 315.461 | 4 | 0 | 0.02 | 0.345257 | 0.062992 | 0.086957 | 0.146154 | 0.31694 | 0.212766 | 0.215962 | 0.113617 | 0.101666 | 0 | 0 | 0.003279 | 0.007862 | 0.044461 | 0.144294 | 0.117239 | 0 | 0.000055 | 0 | 0.767541 | 0.359839 | 1.141507 |
CCN1CCN(C(=O)CNC(=O)[C@@H](C(=O)O)C2CC2)CC1 | CCNCCNC=O)CNC=O)[C@@H]C=O)O))CCC3))))))))CC6 | [C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring1] | N15CCN3CC1.C4(=O)[C@H]7C(=O)O.C3(=O)C6.C17CC1.CC5.N46 | [C][C][N][C][C][N][Branch][C][=Branch][=O][pop][C][N][C][=Branch][=O][pop][CH1][Branch][C][=Branch][=O][pop][O][pop][C][C][C][Ring1][Ring1][pop][C][C][Ring2][Ring1][=Branch] | 0.013848 | 0.947368 | 62.264745 | 0.637652 | 2.831495 | -1.065204 | -0.6225 | 297.355 | 2 | 0 | 0 | 0.004251 | 0.032258 | 0.067164 | 0.145161 | 0.307692 | 0.113475 | 0.167084 | 0.101768 | 0.074519 | 0 | 0 | 0.563654 | 0.536442 | 0.000439 | 0.009247 | 0.110014 | 0 | 0.008548 | 0 | 0.757757 | 0.345055 | -1.712015 |
COC(=O)NCCNC(=O)C(=O)Nc1cccc(Cl)c1C | COC=O)NCCNC=O)C=O)NcccccCl)c6C | [C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C] | c18cccc(Cl)c1C.C4(=O)C5=O.C23=O.C6C7.CO2.N36.N47.N58 | [C][O][C][=Branch][=O][pop][N][C][C][N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][=C][C][=C][C][Branch][Cl][pop][=C][Branch][C][pop][Ring1][#Branch] | 0.017142 | 0.927498 | 131.118813 | 0.571766 | 2.020392 | -1.727224 | 1.05912 | 313.741 | 1 | 0 | 0.01 | 0.000172 | 0.103448 | 0.134921 | 0.11811 | 0.380952 | 0.266667 | 0.137009 | 0.03408 | 0.081991 | 0 | 0.00435 | 0.697535 | 0.491378 | 0.007613 | 0.134033 | 0.009201 | 0.001906 | 0.040949 | 0 | 0.770843 | 0.364829 | 0.433503 |
O=C(O)CSCCNC(=O)c1cnc2c(c1)NC(=O)CO2 | O=CO)CSCCNC=O)ccnccc6)NC=O)CO6 | [O][=C][Branch1][C][O][C][S][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2] | c17cnc2c(c1)NC(=O)CO2.O=C(O)C5.C6C4.C37=O.S56.N34 | [O][=C][Branch][O][pop][C][S][C][C][N][C][=Branch][=O][pop][C][=C][N][=C][C][=Branch][=C][Ring1][=Branch][pop][N][C][=Branch][=O][pop][C][O][Ring1][O] | 0.003325 | 0.85499 | 65.362336 | 0.63086 | 2.682282 | -1.428007 | -0.0399 | 311.319 | 2 | 0 | 0.05 | 0.001355 | 0.083333 | 0.124031 | 0.090909 | 0.275482 | 0.190476 | 0.159052 | 0.033278 | 0.089955 | 0.000009 | 0.055541 | 0.697896 | 0.49744 | 0.001288 | 0.127803 | 0.139045 | 0 | 0.00478 | 0 | 0.782254 | 0.382073 | -1.126816 |
C[C@@H](CCCN)N1CCC[C@@H](CC(C)(C)C(N)=O)C1 | C[C@@H]CCCN))))NCCC[C@@H]CCC)C)CN)=O))))C6 | [C][C@@H1][Branch1][Branch1][C][C][C][N][N][C][C][C][C@@H1][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][Ring1][=N] | N12CCC[C@@H]3C1.C3C(C)(C)C(N)=O.C[C@H]2CCCN | [C][CH1][Branch][C][C][C][N][pop][N][C][C][C][CH1][Branch][C][C][Branch][C][pop][Branch][C][pop][C][Branch][N][pop][=O][pop][C][Ring1][S] | 0.040317 | 0.649336 | 18.106211 | 0.739025 | 3.488424 | -0.451364 | 1.7274 | 269.433 | 1 | 0 | 0 | 0.007224 | 0.042735 | 0.070313 | 0.096774 | 0.280702 | 0.190476 | 0.20202 | 0.134568 | 0.058168 | 0 | 0 | 0.229143 | 0.328427 | 0.015359 | 0.00811 | 0.006419 | 0.000934 | 0.000002 | 0 | 0.757941 | 0.345334 | -0.86182 |
NC(=O)C(=O)N[C@H]1CCC[C@H](NC(=O)C2CCCC2)C1 | NC=O)C=O)N[C@H]CCC[C@H]NC=O)CCCCC5)))))))C6 | [N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C] | [C@H]15CCC[C@H]6C1.NC(=O)C3=O.C17CCCC1.C47=O.N35.N46 | [N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][CH1][C][C][C][CH1][Branch][N][C][=Branch][=O][pop][C][C][C][C][C][Ring1][Branch][pop][C][Ring1][P] | 0.984015 | 0.955549 | 43.088369 | 0.644228 | 2.981142 | -0.838526 | 0.2055 | 281.356 | 2 | 0 | 0 | 0.001269 | 0.024194 | 0.036496 | 0.044444 | 0.216802 | 0.099291 | 0.131313 | 0.094837 | 0.040233 | 0 | 0 | 0.610474 | 0.482988 | 0.001799 | 0.009068 | 0.093067 | 0 | 0.006833 | 0 | 0.756062 | 0.342493 | -1.314276 |
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