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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C)c1ccc(F)cc1NC(=O)C(=O)N1CC[C@H]1C(C)(C)C | CNC)ccccF)cc6NC=O)C=O)NCC[C@H]4CC)C)C | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C] | c14ccc(F)cc15.C2(=O)C3=O.N13CC[C@H]16.C6(C)(C)C.CN4C.N25 | 0.291188 | 0.142479 | 0.128205 | 0.514023 | 0.000563 | 0.051733 | 0.02 | 0 | 0 | 0.01 | 0.096803 | 0.104719 | 0.187879 | 0.03485 | 0.131722 | 0.031838 | 0.354523 | 0.001887 | 0.168 | 0.130769 | 0 | 0.017181 | -7.6 | -6.2 | -7.9 | -7.4 | -7.1 |
CCCCCCC(=O)N1C[C@@H](CNC(=O)C(F)F)[C@@H](O)C1 | CCCCCCC=O)NC[C@@H]CNC=O)CF)F)))))[C@@H]O)C5 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][F][F][C@@H1][Branch1][C][O][C][Ring1][=N] | CCCCCCC2=O.N12C[C@@H]5[C@@H](O)C1.C3(=O)C(F)F.C45.N34 | 0.144928 | 0.006003 | 0.04918 | 0.508768 | 0.000709 | 0.261295 | 0.03 | 0 | 0 | 0 | 0.084941 | 0.054382 | 0.166243 | 0.188556 | 0.007882 | 0.006918 | 0.346583 | 0.00596 | 0.059701 | 0.067164 | 0 | 0.004519 | -6.6 | -5.9 | -4.9 | -6.5 | -7.2 |
CNS(=O)(=O)CCC(=O)NC1CCN(Cc2nncs2)CC1 | CNS=O)=O)CCC=O)NCCCNCcnncs5))))))CC6 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][C][=N][N][=C][S][Ring1][Branch1][C][C][Ring1][N] | S5(=O)(=O)CCC3=O.C16CCN4CC1.c17nncs1.CN5.N36.C47 | 0.152778 | 0.107844 | 0.081301 | 0.518418 | 0.004135 | 0.497207 | 0 | 0 | 0.000002 | 0 | 0.089622 | 0.084515 | 0.136253 | 0.694127 | 0.145544 | 0.000583 | 0.361165 | 0 | 0.148438 | 0.080292 | 0 | 0.008398 | -7 | -5.6 | -7.4 | -6.5 | -7.1 |
CC[C@H](C#N)OC(=O)c1ccc(OC(F)F)cn1 | CC[C@H]C#N))OC=O)ccccOCF)F)))cn6 | [C][C][C@H1][Branch1][Ring1][C][#N][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2] | c15ccc4cn1.CC[C@@H]3C#N.O4C(F)F.C25=O.O23 | 0.233333 | 0.006985 | 0.111111 | 0.514833 | 0.000294 | 0.248366 | 0.01 | 0.016163 | 0.635639 | 0.01 | 0.032444 | 0.06846 | 0.187202 | 0.219013 | 0.104753 | 0.023254 | 0.355748 | 0.043958 | 0.080645 | 0.106557 | 0 | 0.000172 | -6.1 | -6.1 | -6.6 | -6.3 | -7.1 |
COCC(=O)N1CCC(NCCNS(C)(=O)=O)CC1 | COCC=O)NCCCNCCNSC)=O)=O))))))CC6 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=C] | N12CCC7CC1.C3C2=O.S6(C)(=O)=O.C4C5.CO3.N47.N56 | 0.170543 | 0.005866 | 0.060345 | 0.510096 | 0.001039 | 0.455578 | 0 | 0 | 0 | 0 | 0.109589 | 0.076833 | 0.175047 | 0.526597 | 0.008071 | 0.00012 | 0.348589 | 0 | 0.132231 | 0.078125 | 0 | 0.001374 | -6.3 | -5.8 | -6 | -5.7 | -6.4 |
CC(C)CN(C(=O)CN(C1CCCC1)[C@@H](C)CO)C(C)C | CCC)CNC=O)CNCCCCC5)))))[C@@H]C)CO))))))CC)C | [C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@@H1][Branch1][C][C][C][O][C][Branch1][C][C][C] | C17CCCC1.CC(C)C3.C2(=O)C4.[C@H]5(C)CO.N236.N457.C6(C)C | 0.179775 | 0.005222 | 0.016 | 0.504263 | 0.00172 | 0.014259 | 0.01 | 0 | 0 | 0 | 0.146224 | 0.050509 | 0.192851 | 0.008692 | 0.008841 | 0.02156 | 0.339775 | 0 | 0.084615 | 0.083969 | 0 | 0 | -6.3 | -5 | -6 | -6 | -5.9 |
COC(=O)[C@H](C)CC(=O)NCc1ccc([C@H]2C[C@@H]2C)o1 | COC=O)[C@H]C)CC=O)NCcccc[C@H]C[C@@H]3C))))o5 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][=Branch2] | C3(=O)[C@H](C)CC4=O.c16ccc7o1.[C@H]17C[C@@H]1C.CO3.N45.C56 | 0.238095 | 0.160738 | 0.077586 | 0.512338 | 0.000491 | 0.226742 | 0 | 0 | 0.000001 | 0 | 0.112326 | 0.085149 | 0.222222 | 0.167829 | 0.160556 | 0.027454 | 0.351977 | 0.068535 | 0.112 | 0.138211 | 0 | 0.045322 | -6.7 | -5.8 | -7.7 | -6.8 | -7.8 |
O=C(c1ccon1)N1C[C@H]2CCC[C@@H](C1)N2C(=O)CCc1ccco1 | O=Ccccon5)))))NC[C@H]CCC[C@@H]C8)N6C=O)CCcccco5 | [O][=C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][C][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1] | N13C[C@H]2CCC[C@@H](C1)N24.c15ccon1.C4(=O)CC6.c16ccco1.O=C35 | 0.20915 | 0.135848 | 0.099237 | 0.516815 | 0.003126 | 0.511554 | 0 | 0 | 0 | 0 | 0.073684 | 0.109168 | 0.231626 | 0.373292 | 0.40161 | 0.03169 | 0.358742 | 0.114045 | 0.144928 | 0.111888 | 0 | 0.092716 | -9 | -7.6 | -6.6 | -8.2 | -8.1 |
C[C@H]1Oc2ccccc2N(CC(=O)N[C@H](C)c2ccncc2)C1=O | C[C@H]Occcccc6NCC=O)N[C@H]C)cccncc6))))))))))C%10=O | [C][C@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | C[C@H]1Oc2ccccc2N(CC3=O)C1=O.c15ccncc1.[C@H]45C.N34 | 0.304348 | 0.422921 | 0.177966 | 0.530668 | 0.001135 | 0.308639 | 0.09 | 0 | 0 | 0 | 0.065934 | 0.124429 | 0.177972 | 0.246656 | 0.307389 | 0.025417 | 0.379676 | 0.198261 | 0.195313 | 0.149254 | 0 | 0.330666 | -8.6 | -7 | -9.1 | -8.3 | -8.3 |
O=C(CCc1cnn[nH]1)NC1(CNC(=O)[C@H]2C[C@H]3CC[C@H]2C3)CCC1 | O=CCCccnn[nH]5)))))))NCCNC=O)[C@H]C[C@H]CC[C@H]6C5))))))))))CCC4 | [O][=C][Branch1][#Branch2][C][C][C][=C][N][=N][NH1][Ring1][Branch1][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][C][Ring1][#C] | [C@H]18C[C@H]2CC[C@H]1C2.O=C4CC9.c19cnn[nH]1.C16%10CCC1.C58=O.N46.C7%10.N57 | 0.111111 | 0.113739 | 0.036232 | 0.516096 | 0.003325 | 0.54306 | 0.1 | 0 | 0 | 0.07 | 0.097826 | 0.06567 | 0.172137 | 0.624185 | 0.161057 | 0.010672 | 0.357656 | 0.000217 | 0.068027 | 0.082192 | 0 | 0.000307 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 |
C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)CCN)CC1 | C[C@@H]C=O)NCCOCC6)))))))NCCNC=O)CCN))))CC6 | [C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][N][C][C][Ring1][O] | N14CCN3CC1.N12CCOCC1.C[C@H]4C2=O.C3(=O)CCN | 0.141844 | 0.114442 | 0.04 | 0.509661 | 0.00374 | 0.40382 | 0.05 | 0 | 0 | 0 | 0.066392 | 0.070384 | 0.155887 | 0.369336 | 0.007343 | 0.000109 | 0.347932 | 0 | 0.116279 | 0.058394 | 0 | 0.000649 | -6.9 | -6.2 | -7 | -6.9 | -6.2 |
Cn1cnn(CC(=O)N2CC[C@@H](NC(=O)CCn3cncn3)C2)c1=O | CncnnCC=O)NCC[C@@H]NC=O)CCncncn5)))))))))C5)))))))c5=O | [C][N][C][=N][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][#C][C][Ring2][Ring1][#Branch1][=O] | Cn1cnn7c1=O.N14CC[C@@H]6C1.C5(=O)CC8.n18cncn1.C7C4=O.N56 | 0.139683 | 0.33583 | 0.067669 | 0.533113 | 0.00403 | 0.512163 | 0.05 | 0 | 0 | 0 | 0.079453 | 0.100091 | 0.140044 | 0.683399 | 0.381 | 0.000023 | 0.38337 | 0 | 0.122302 | 0.090278 | 0 | 0.013252 | -7.9 | -7 | -8.2 | -7.1 | -7.1 |
C[C@H]1C[C@@H]1C(=O)N[C@]12CCC[C@H]1N(C(=O)[C@H]1CCC(=O)N1C)CC2 | C[C@H]C[C@@H]3C=O)N[C@]CCC[C@H]5NC=O)[C@H]CCC=O)N5C)))))))CC8 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@][C][C][C][C@H1][Ring1][Branch1][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Ring1][P] | [C@]125CCC[C@H]1N4CC2.[C@H]16CCC(=O)N1C.C[C@H]1C[C@@H]17.C37=O.C46=O.N35 | 0.117647 | 0.100874 | 0.037879 | 0.506208 | 0.002612 | 0.268127 | 0.05 | 0 | 0 | 0.02 | 0.144578 | 0.081187 | 0.19764 | 0.190824 | 0.008441 | 0.004882 | 0.342714 | 0.000194 | 0.094203 | 0.085714 | 0 | 0.000415 | -8.8 | -6.4 | -9.1 | -8 | -7.8 |
CC(=O)N1CCO[C@H](C(=O)N(C)C2CN(C(=O)Cn3cccn3)C2)C1 | CC=O)NCCO[C@H]C=O)NC)CCNC=O)Cncccn5)))))))C4))))))C6 | [C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][N][C][Ring2][Ring1][=Branch1] | N14CCO[C@H]8C1.C17CN6C1.n19cccn1.C6(=O)C9.CC4=O.C58=O.N57C | 0.171617 | 0.325669 | 0.060606 | 0.514809 | 0.000998 | 0.530187 | 0 | 0 | 0 | 0.01 | 0.076923 | 0.091035 | 0.169963 | 0.552335 | 0.150186 | 0.000136 | 0.355712 | 0 | 0.132353 | 0.083916 | 0 | 0.0141 | -8.3 | -6.1 | -5.6 | -6.9 | -7.3 |
O=C(CCc1cnn[nH]1)N[C@H]1C[C@H](NC(=O)[C@@H]2CCOC2)C1 | O=CCCccnn[nH]5)))))))N[C@H]C[C@H]NC=O)[C@@H]CCOC5)))))))C4 | [O][=C][Branch1][#Branch2][C][C][C][=C][N][=N][NH1][Ring1][Branch1][N][C@H1][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][N] | O=C3CC8.c18cnn[nH]1.[C@H]15C[C@H]6C1.[C@@H]17CCOC1.C47=O.N35.N46 | 0.121212 | 0.306186 | 0.03876 | 0.517627 | 0.004571 | 0.462622 | 0.06 | 0 | 0.000001 | 0.09 | 0.088561 | 0.069914 | 0.134316 | 0.65992 | 0.149532 | 0.000543 | 0.35997 | 0 | 0.072464 | 0.07971 | 0 | 0.026227 | -7.9 | -7.1 | -7.8 | -7.1 | -7.4 |
CCC(C)(C)CC(=O)NC[C@H]1C[C@@H](Nc2ccc(C#N)nn2)C1 | CCCC)C)CC=O)NC[C@H]C[C@@H]NccccC#N))nn6)))))))C4 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C][Ring1][=N] | CCC(C)(C)CC3=O.c15ccc(C#N)nn1.[C@H]17C[C@@H]6C1.N34.C47.N56 | 0.249084 | 0.136766 | 0.080645 | 0.52543 | 0.002789 | 0.50165 | 0.04 | 0 | 0 | 0.02 | 0.095238 | 0.084955 | 0.181518 | 0.461719 | 0.135464 | 0.047029 | 0.371761 | 0.008197 | 0.104478 | 0.11194 | 0 | 0.005881 | -7.2 | -6.2 | -7.6 | -6.8 | -7.8 |
CN(CC(=O)N1CCOCC1)C(=O)C(=O)N1CC[C@H]2C[C@@H]2C1 | CNCC=O)NCCOCC6))))))))C=O)C=O)NCC[C@H]C[C@@H]3C7 | [C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] | N15CC[C@H]2C[C@@H]2C1.N13CCOCC1.C4(=O)C5=O.C6C3=O.CN46 | 0.107744 | 0.263117 | 0.031008 | 0.506637 | 0.002193 | 0.263062 | 0.01 | 0 | 0 | 0 | 0.089622 | 0.07031 | 0.165079 | 0.195039 | 0.008154 | 0.000248 | 0.343362 | 0 | 0.113636 | 0.057143 | 0 | 0.012025 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 |
COC(=O)C1(C)CCC(N2CCC3(CC2)C[C@H]3CCO)CC1 | COC=O)CC)CCCNCCCCC6))C[C@H]3CCO)))))))))CC6 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch2][Ring1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Ring1][Branch1][C][C][O][C][C][Ring2][Ring1][C] | N15CCC2(CC1)C[C@H]27.C16(C)CCC5CC1.C46=O.C7CO.CO4 | 0.137457 | 0.293151 | 0.023077 | 0.507214 | 0.009021 | 0.038329 | 0 | 0 | 0 | 0 | 0.136941 | 0.058109 | 0.26943 | 0.019104 | 0.007477 | 0.028301 | 0.344234 | 0.000006 | 0.088889 | 0.096296 | 0 | 0.000002 | -7.8 | -5.7 | -7.9 | -7.5 | -8 |
C[C@H]1CN(C(=O)c2ccccc2O)CC[C@@H]1NCc1cccc(F)c1 | C[C@H]CNC=O)cccccc6O))))))))CC[C@@H]6NCcccccF)c6 | [C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C@@H1][Ring1][#C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C[C@H]1CN3CC[C@@H]15.c16ccccc1O.c17cccc(F)c1.C36=O.N45.C47 | 0.404494 | 0.395285 | 0.173554 | 0.525374 | 0.018901 | 0.062064 | 0.01 | 0 | 0 | 0.01 | 0.092737 | 0.126221 | 0.254264 | 0.024463 | 0.330719 | 0.069184 | 0.371676 | 0.000047 | 0.21875 | 0.154412 | 0 | 0.036573 | -9.3 | -7.6 | -9.1 | -9.1 | -9.7 |
CN1CC[C@@H](C(=O)N2CC[C@H](NCc3cn(C)nn3)C2)C1=O | CNCC[C@@H]C=O)NCC[C@H]NCccnC)nn5)))))))C5))))))C5=O | [C][N][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][N][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][Ring1][=N][C][Ring2][Ring1][Ring2][=O] | CN1CC[C@@H]7C1=O.N14CC[C@H]6C1.c18cn(C)nn1.C47=O.N56.C58 | 0.168421 | 0.293151 | 0.064 | 0.521796 | 0.004202 | 0.462023 | 0.02 | 0 | 0 | 0.01 | 0.116405 | 0.114772 | 0.179299 | 0.461451 | 0.145544 | 0.000191 | 0.36627 | 0 | 0.130769 | 0.088235 | 0 | 0.015108 | -7.8 | -6.9 | -7.6 | -7.5 | -7.9 |
CCC(=O)N[C@H]1CCN(C(=O)c2cc(CC)cnc2O)C[C@@H]1C | CCC=O)N[C@H]CCNC=O)cccCC))cnc6O))))))))C[C@@H]6C | [C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][C][=C][N][=C][Ring1][Branch2][O][C][C@@H1][Ring1][P][C] | [C@H]15CCN4C[C@@H]1C.c16cc7cnc1O.CCC3=O.C46=O.N35.C7C | 0.321839 | 0.141306 | 0.089431 | 0.525291 | 0.002018 | 0.5043 | 0.03 | 0 | 0 | 0.01 | 0.128691 | 0.103793 | 0.256911 | 0.432631 | 0.163045 | 0.019283 | 0.371551 | 0.021464 | 0.138462 | 0.137405 | 0 | 0.006734 | -7.9 | -6.8 | -6.3 | -8.8 | -8.2 |
O=C(Cn1nccn1)N[C@@H]1CCC[C@H](NC(=O)c2nc[nH]n2)C1 | O=CCnnccn5))))))N[C@@H]CCC[C@H]NC=O)cnc[nH]n5)))))))C6 | [O][=C][Branch1][=Branch2][C][N][N][=C][C][=N][Ring1][Branch1][N][C@@H1][C][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][=C] | [C@@H]15CCC[C@H]6C1.n18nccn1.c17nc[nH]n1.O=C3C8.C47=O.N35.N46 | 0.145215 | 0.315018 | 0.061538 | 0.523444 | 0.006566 | 0.483851 | 0.07 | 0 | 0.000023 | 0.02 | 0.084559 | 0.076728 | 0.141321 | 0.672126 | 0.39958 | 0.000323 | 0.36876 | 0 | 0.085714 | 0.077465 | 0 | 0.015517 | -7.7 | -6.8 | -6 | -7.4 | -8.7 |
CCC/C=C/CCN1C[C@@H]2CN(C(=O)C[C@H]3CCNC3=O)C[C@]2(C)C1 | CCC/C=C/CCNC[C@@H]CNC=O)C[C@H]CCNC5=O))))))))C[C@]5C)C8 | [C][C][C][/C][=C][/C][C][N][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@H1][C][C][N][C][Ring1][Branch1][=O][C][C@][Ring1][=C][Branch1][C][C][C][Ring2][Ring1][C] | N15C[C@@H]2CN4C[C@]2(C)C1.[C@H]17CCNC1=O.CCCC=6.C=6CC5.C4(=O)C7 | 0.11215 | 0.32323 | 0.036496 | 0.508197 | 0.006581 | 0.056394 | 0.04 | 0 | 0 | 0 | 0.113989 | 0.082911 | 0.260392 | 0.033104 | 0.007416 | 0.017081 | 0.34572 | 0.000005 | 0.130435 | 0.105634 | 0 | 0 | -8 | -6.6 | -7.8 | -7.9 | -7.5 |
C[C@@H]1CN(C(=O)N[C@@H]2CCN3CCC[C@H]3C2)C[C@@H]1CO | C[C@@H]CNC=O)N[C@@H]CCNCCC[C@H]5C9)))))))))))C[C@@H]5CO | [C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][C][C@@H1][Ring1][P][C][O] | [C@@H]16CCN2CCC[C@H]2C1.C[C@@H]1CN4C[C@@H]17.C45=O.N56.C7O | 0.144928 | 0.216506 | 0.024 | 0.506804 | 0.004869 | 0.074105 | 0.03 | 0 | 0 | 0 | 0.11987 | 0.057184 | 0.184028 | 0.053971 | 0.007882 | 0.003565 | 0.343615 | 0.000032 | 0.083969 | 0.051471 | 0 | 0.000439 | -7.6 | -5.8 | -7.8 | -6.7 | -7.1 |
CN(CCNC(=O)[C@@H]1CCCN1c1ccccc1)C(=O)c1ccon1 | CNCCNC=O)[C@@H]CCCN5cccccc6)))))))))))))))C=O)cccon5 | [C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1] | [C@@H]17CCCN16.c16ccccc1.c18ccon1.CN34.C4C5.C27=O.C38=O.N25 | 0.226667 | 0.416207 | 0.144 | 0.522676 | 0.000791 | 0.506836 | 0 | 0 | 0 | 0 | 0.073708 | 0.117579 | 0.206278 | 0.432667 | 0.379473 | 0.014603 | 0.367599 | 0.05243 | 0.217054 | 0.128571 | 0 | 0.066902 | -8.2 | -6.5 | -8.5 | -8.1 | -9 |
CO[C@H](C(=O)N1CC(NC(=O)Cc2ccccc2F)C1)C1CC1 | CO[C@H]C=O)NCCNC=O)Ccccccc6F))))))))))C4)))))CCC3 | [C][O][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C][C][C][C][Ring1][Ring1] | c18ccccc1F.[C@H]57C3=O.N13CC6C1.C4(=O)C8.C17CC1.CO5.N46 | 0.266667 | 0.443375 | 0.107438 | 0.517943 | 0.000425 | 0.111274 | 0 | 0 | 0 | 0.03 | 0.101622 | 0.111175 | 0.22716 | 0.08422 | 0.15859 | 0.006705 | 0.360447 | 0.002364 | 0.165354 | 0.120301 | 0 | 0.108374 | -7.4 | -5.9 | -6 | -7.5 | -8.2 |
C=CCCCNCc1nnc2n1CC[C@@H](NC(=O)[C@@H](CC)OC)CC2 | C=CCCCNCcnncn5CC[C@@H]NC=O)[C@@H]CC))OC)))))CC7 | [C][=C][C][C][C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][O][C][C][C][Ring1][#C] | c18nnc2n1CC[C@@H]7CC2.C3(=O)[C@H]4CC.C=CCCC5.N56.C68.N37.O4C | 0.168285 | 0.123545 | 0.044118 | 0.526944 | 0.006601 | 0.432131 | 0.04 | 0 | 0 | 0.02 | 0.098901 | 0.067888 | 0.153958 | 0.413898 | 0.14895 | 0.014417 | 0.374049 | 0.000318 | 0.106383 | 0.082759 | 0 | 0.000001 | -6.8 | -5.8 | -7.4 | -7.2 | -7.6 |
CS(=O)(=O)c1cc(C(=O)N[C@@H](CO)C(N)=O)c(Cl)cn1 | CS=O)=O)cccC=O)N[C@@H]CO))CN)=O)))))cCl)cn6 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][N][=O][=C][Branch1][C][Cl][C][=N][Ring1][S] | CS(=O)(=O)c1cc4c(Cl)cn1.[C@H]3(CO)C(N)=O.C24=O.N23 | 0.263374 | 0.007136 | 0.12844 | 0.275112 | 0.000166 | 0.45428 | 0.09 | 0.000442 | 0.193859 | 0.04 | 0.038462 | 0.072169 | 0.13 | 0.664047 | 0.126468 | 0.000103 | 0.371281 | 0 | 0.104839 | 0.078125 | 0 | 0.000426 | -7 | -6 | -7.4 | -7 | -7 |
CC(C(=O)N[C@H]1CN(C(=O)c2ncoc2C)CC[C@@H]1C)=C1CCCC1 | CCC=O)N[C@H]CNC=O)cncoc5C)))))))CC[C@@H]6C)))))))))=CCCCC5 | [C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][C@@H1][Ring1][=C][C][=C][C][C][C][C][Ring1][Branch1] | [C@H]15CN4CC[C@@H]1C.c16ncoc1C.CC=7C3=O.C1=7CCCC1.C46=O.N35 | 0.2 | 0.3371 | 0.076336 | 0.516678 | 0.00225 | 0.369319 | 0.06 | 0 | 0 | 0.01 | 0.11236 | 0.081786 | 0.188437 | 0.206037 | 0.158177 | 0.063995 | 0.358536 | 0.001113 | 0.107143 | 0.106383 | 0 | 0.000461 | -10.1 | -7.1 | -9.2 | -9.4 | -8.8 |
C[C@@H]1CN(C(=O)Cn2cncn2)C[C@@H]1NC(=O)c1nccnc1N | C[C@@H]CNC=O)Cncncn5)))))))C[C@@H]5NC=O)cnccnc6N | [C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C][C@@H1][Ring1][=N][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] | C[C@@H]1CN3C[C@@H]15.c16nccnc1N.n17cncn1.C3(=O)C7.C46=O.N45 | 0.204082 | 0.35218 | 0.094488 | 0.526121 | 0.003354 | 0.477849 | 0.25 | 0 | 0.000008 | 0.02 | 0.065934 | 0.082423 | 0.153392 | 0.694587 | 0.334664 | 0.000173 | 0.372805 | 0 | 0.100719 | 0.092199 | 0 | 0.02952 | -8 | -7.7 | -8.4 | -7.5 | -7.6 |
CC[C@@H]1CO[C@H](C)CN1C(=O)[C@H](C)c1cccc(Cl)c1 | CC[C@@H]CO[C@H]C)CN6C=O)[C@H]C)cccccCl)c6 | [C][C][C@@H1][C][O][C@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | [C@@H]13CO[C@H](C)CN12.c14cccc(Cl)c1.C2(=O)[C@@H]4C.CC3 | 0.35443 | 0.155457 | 0.105263 | 0.507373 | 0.003022 | 0.001245 | 0.01 | 0 | 0 | 0.01 | 0.119268 | 0.107661 | 0.235925 | 0.000654 | 0.140304 | 0.035011 | 0.344475 | 0 | 0.147541 | 0.137097 | 0 | 0.064066 | -8.6 | -6.5 | -8.2 | -8.2 | -7.7 |
Cc1cc(C(=O)N2CCC[C@H]3[C@H]2CCN3Cc2ncnn2C)c(C)[nH]1 | CcccC=O)NCCC[C@H][C@H]6CCN5Ccncnn5C)))))))))))))))))cC)[nH]5 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][Branch1][C][C][NH1][Ring2][Ring1][Branch2] | N14CCC[C@H]2[C@H]1CCN25.Cc1cc6c(C)[nH]1.c17ncnn1C.C46=O.C57 | 0.19802 | 0.128079 | 0.092308 | 0.524201 | 0.015541 | 0.288135 | 0.07 | 0 | 0 | 0 | 0.111111 | 0.127971 | 0.244838 | 0.21398 | 0.404888 | 0.015277 | 0.369903 | 0.009026 | 0.155556 | 0.121429 | 0 | 0.001125 | -8.8 | -6.8 | -5.8 | -8 | -8.2 |
COCCn1cc(C(=O)N[C@@H]2CN(CCCO)C[C@@H]2O)cn1 | COCCnccC=O)N[C@@H]CNCCCO))))C[C@@H]5O))))))))cn5 | [C][O][C][C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][Branch1][C][C][C][O][C][C@@H1][Ring1][=Branch2][O][C][=N][Ring2][Ring1][C] | [C@@H]16CN5C[C@@H]1O.n18cc7cn1.C5CCO.C4C8.C37=O.CO4.N36 | 0.217391 | 0.12795 | 0.055556 | 0.52124 | 0.046136 | 0.543418 | 0.02 | 0 | 0 | 0.03 | 0.082484 | 0.069914 | 0.222222 | 0.694107 | 0.131163 | 0.000117 | 0.36543 | 0 | 0.097015 | 0.088235 | 0 | 0.004551 | -6.7 | -6.4 | -5.4 | -6.3 | -6.3 |
CCOc1cc(C(=O)O)ccc1NC(=O)NCC(F)(F)CC | CCOcccC=O)O))ccc6NC=O)NCCF)F)CC | [C][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][C] | c15cc8ccc17.C6C(F)(F)CC.C8(=O)O.C23=O.CC4.O45.N27.N36 | 0.27907 | 0.008046 | 0.150442 | 0.522049 | 0.001022 | 0.519854 | 0.04 | 0 | 0.000188 | 0.03 | 0.040996 | 0.102882 | 0.210181 | 0.362685 | 0.14748 | 0.078991 | 0.366653 | 0.010664 | 0.116279 | 0.132813 | 0 | 0.080679 | -7.5 | -6.7 | -7.4 | -7.4 | -7.9 |
CC[C@@H](NC(=O)[C@H](OC)c1ccccc1)[C@@H]1CC1(C)C | CC[C@@H]NC=O)[C@H]OC))cccccc6)))))))))[C@@H]CC3C)C | [C][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C] | c16ccccc1.C2(=O)[C@H]36.[C@@H]15CC1(C)C.CC[C@@H]45.N24.O3C | 0.358974 | 0.165274 | 0.086957 | 0.504855 | 0.000504 | 0.006303 | 0 | 0 | 0 | 0 | 0.103316 | 0.09714 | 0.227556 | 0.003211 | 0.13065 | 0.041046 | 0.340669 | 0 | 0.14876 | 0.147541 | 0 | 0.008817 | -6.8 | -6.5 | -7.3 | -7.2 | -7 |
O=C(NC[C@@H](O)c1cccc(F)c1)N[C@H]1C[C@@H](C(=O)O)C1 | O=CNC[C@@H]O)cccccF)c6)))))))))N[C@H]C[C@@H]C=O)O))C4 | [O][=C][Branch2][Ring1][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C@H1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1] | c17cccc(F)c1.[C@H]15C[C@@H]6C1.C4[C@H]7O.O=C23.C6(=O)O.N24.N35 | 0.366667 | 0.140229 | 0.103448 | 0.516932 | 0.003152 | 0.573937 | 0.01 | 0 | 0.000956 | 0 | 0.073957 | 0.086122 | 0.147775 | 0.665395 | 0.143969 | 0.007615 | 0.358919 | 0.001117 | 0.11811 | 0.117188 | 0 | 0.074654 | -8.1 | -7.5 | -8.2 | -8.4 | -7.7 |
CC[C@@H]1[C@@H](NC(=O)CN2CCCNC2=O)CCN1Cc1ncccn1 | CC[C@@H][C@@H]NC=O)CNCCCNC6=O))))))))))CCN5Ccncccn6 | [C][C][C@@H1][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][N][C][C][C][N][C][Ring1][=Branch1][=O][C][C][N][Ring1][S][C][C][=N][C][=C][C][=N][Ring1][=Branch1] | [C@@H]17[C@@H]5CCN14.N16CCCNC1=O.c18ncccn1.C3(=O)C6.CC7.N35.C48 | 0.166667 | 0.35887 | 0.075188 | 0.511634 | 0.029339 | 0.553881 | 0.09 | 0 | 0 | 0.01 | 0.085352 | 0.114834 | 0.220731 | 0.635349 | 0.148343 | 0.002621 | 0.350914 | 0.000002 | 0.137681 | 0.104895 | 0 | 0.000981 | -8 | -6.9 | -8 | -7.8 | -7.1 |
Cc1ccc2[nH]nc(CN3C[C@@H]4C[C@H]3C[C@@H]4F)c2c1 | Ccccc[nH]ncCNC[C@@H]C[C@H]5C[C@@H]5F)))))))))c5c9 | [C][C][=C][C][=C][NH1][N][=C][Branch1][=C][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][F][C][Ring1][=C][=C][Ring2][Ring1][C] | Cc1ccc2[nH]nc6c2c1.N15C[C@@H]2C[C@H]1C[C@@H]2F.C56 | 0.292683 | 0.126715 | 0.155963 | 0.519343 | 0.04911 | 0.001984 | 0.12 | 0 | 0.000245 | 0.01 | 0.089984 | 0.120718 | 0.244131 | 0.001376 | 0.309277 | 0.023279 | 0.362563 | 0.000002 | 0.129032 | 0.128 | 0 | 0.104122 | -8.7 | -6.9 | -6 | -8.4 | -8.3 |
Cc1nc[nH]c1C(=O)NCC1CN(C(=O)[C@H]2CCCC(=O)N2)C1 | Ccnc[nH]c5C=O)NCCCNC=O)[C@H]CCCC=O)N6)))))))C4 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][=N] | [C@H]16CCCC(=O)N1.Cc1nc[nH]c17.C18CN4C1.C37=O.C46=O.N35.C58 | 0.13468 | 0.345033 | 0.08 | 0.522111 | 0.000854 | 0.521251 | 0.05 | 0 | 0 | 0.01 | 0.093386 | 0.091251 | 0.16152 | 0.650059 | 0.153416 | 0.000659 | 0.366745 | 0 | 0.095588 | 0.111111 | 0 | 0.044998 | -8.4 | -7.2 | -8.5 | -8.7 | -8.7 |
CC[C@H](NCCS(=O)(=O)N1CCCC1)C1CCC1 | CC[C@H]NCCS=O)=O)NCCCC5)))))))))CCCC4 | [C][C][C@H1][Branch2][Ring1][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][Ring2] | C3CS4(=O)=O.N14CCCC1.CC[C@H]25.C15CCC1.N23 | 0.174603 | 0.095384 | 0.061404 | 0.503979 | 0.001192 | 0.028554 | 0.03 | 0 | 0 | 0 | 0.104664 | 0.075963 | 0.127157 | 0.023257 | 0.00815 | 0.007247 | 0.339347 | 0.000281 | 0.125 | 0.0625 | 0 | 0.000522 | -6.2 | -4.9 | -6.4 | -6 | -6.2 |
CCCN(C)CCC(=O)N[C@@H]1CN(C(=O)C[C@@H](C)OC)C[C@@H]1O | CCCNC)CCC=O)N[C@@H]CNC=O)C[C@@H]C)OC)))))C[C@@H]5O | [C][C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][C][C@@H1][Ring1][N][O] | [C@@H]17CN3C[C@@H]1O.C3(=O)C[C@H]4C.C6CC2=O.CCC5.N56C.N27.O4C | 0.152778 | 0.006837 | 0.031008 | 0.510107 | 0.003486 | 0.447806 | 0 | 0 | 0 | 0 | 0.112509 | 0.062067 | 0.195513 | 0.437214 | 0.008594 | 0.000971 | 0.348606 | 0 | 0.088889 | 0.096296 | 0 | 0.000001 | -6.4 | -5.1 | -6.3 | -6 | -6.3 |
Cn1ccc(CCNC(=O)C(=O)NCCNC(=O)c2cc[nH]n2)n1 | CncccCCNC=O)C=O)NCCNC=O)ccc[nH]n5)))))))))))))))n5 | [C][N][C][=C][C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][=N][Ring2][Ring1][#Branch1] | Cn1ccc%10n1.C3(=O)C4=O.c19cc[nH]n1.C%10C6.C7C8.C59=O.N36.N47.N58 | 0.204082 | 0.147152 | 0.112 | 0.530049 | 0.003326 | 0.45276 | 0.03 | 0 | 0.000003 | 0.01 | 0.018233 | 0.096062 | 0.112891 | 0.694587 | 0.347804 | 0.00005 | 0.378741 | 0 | 0.108696 | 0.1 | 0 | 0.035268 | -6.9 | -7.1 | -7.8 | -7.3 | -7.8 |
CCN1CCN(/C(O)=N/[C@@H]2CC[C@@H]3CCC[C@@H]3C2)CC1=O | CCNCCN/CO)=N/[C@@H]CC[C@@H]CCC[C@@H]5C9)))))))))))CC6=O | [C][C][N][C][C][N][Branch2][Ring1][Ring1][/C][Branch1][C][O][=N][/C@@H1][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][C][C][Ring2][Ring1][C][=O] | N14CCN(/C(O)=N/[C@@H]2CC[C@@H]3CCC[C@@H]3C2)CC1=O.CC4 | 0.109966 | 0.232048 | 0.031496 | 0.505094 | 0.003738 | 0.080008 | 0 | 0 | 0 | 0 | 0.125958 | 0.077314 | 0.199662 | 0.046181 | 0.008228 | 0.017668 | 0.341031 | 0.001775 | 0.090226 | 0.065693 | 0 | 0.000567 | -8.3 | -6.3 | -8 | -7.2 | -7.7 |
CN1C[C@@H](C(=O)NC[C@@H]2CCN(C(=O)Cc3cnc[nH]3)C2)NC1=O | CNC[C@@H]C=O)NC[C@@H]CCNC=O)Cccnc[nH]5)))))))C5))))))))NC5=O | [C][N][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Ring1][=N][N][C][Ring2][Ring1][=Branch1][=O] | CN1C[C@@H]7NC1=O.[C@@H]19CCN5C1.c18cnc[nH]1.C5(=O)C8.C47=O.N46.C69 | 0.143791 | 0.339683 | 0.069231 | 0.516456 | 0.003669 | 0.540638 | 0.01 | 0 | 0 | 0.01 | 0.089188 | 0.110155 | 0.17244 | 0.65435 | 0.146383 | 0.000191 | 0.3582 | 0 | 0.125 | 0.1 | 0 | 0.01799 | -8.4 | -7.1 | -8.7 | -7.6 | -8.7 |
CCN(CCNC(=O)CCN1C(=O)CCC1=O)CC(N)=O | CCNCCNC=O)CCNC=O)CCC5=O))))))))))))CCN)=O | [C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C][Branch1][C][N][=O] | N17C(=O)CCC1=O.C2(=O)CC7.C6C(N)=O.N346.C4C5.CC3.N25 | 0.113475 | 0.006503 | 0.057851 | 0.512076 | 0.001855 | 0.471832 | 0.01 | 0 | 0 | 0.01 | 0.052066 | 0.074088 | 0.119107 | 0.639505 | 0.006923 | 0.000064 | 0.351582 | 0 | 0.092308 | 0.091603 | 0 | 0.011045 | -6.1 | -5.7 | -7 | -6.2 | -7.1 |
COCCC(=O)N1CCC[C@@H](NC(=O)c2cc(C)cc(C)c2)CC1 | COCCC=O)NCCC[C@@H]NC=O)cccC)ccC)c6))))))))CC7 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | N13CCC[C@@H]6CC1.c17cc(C)cc(C)c1.C5CC3=O.C47=O.CO5.N46 | 0.272401 | 0.15622 | 0.104 | 0.517469 | 0.00222 | 0.123005 | 0 | 0 | 0 | 0 | 0.109676 | 0.102347 | 0.247619 | 0.062331 | 0.164521 | 0.037473 | 0.359731 | 0.000425 | 0.160305 | 0.141791 | 0 | 0.000162 | -8.8 | -7.2 | -8.5 | -7.8 | -8.2 |
O=C(NC[C@@H]1COCCO1)N[C@H]1C[C@@H](C(=O)O)c2ccccc21 | O=CNC[C@@H]COCCO6))))))))N[C@H]C[C@@H]C=O)O))cccccc69 | [O][=C][Branch1][O][N][C][C@@H1][C][O][C][C][O][Ring1][=Branch1][N][C@H1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | N4[C@H]1C[C@@H](C(=O)O)c2ccccc21.[C@@H]16COCCO1.O=C34.N35.C56 | 0.275362 | 0.426401 | 0.07874 | 0.51627 | 0.001397 | 0.607838 | 0.01 | 0 | 0.000001 | 0 | 0.078735 | 0.096646 | 0.203922 | 0.688609 | 0.147619 | 0.007426 | 0.35792 | 0.000922 | 0.143939 | 0.117647 | 0 | 0.077858 | -9.1 | -7.4 | -6.2 | -8.5 | -8.3 |
CCS(=O)(=O)CC(=O)N[C@@H]1CCN(C(=O)c2ccn(C)n2)C1 | CCS=O)=O)CC=O)N[C@@H]CCNC=O)cccnC)n5))))))C5 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][=N] | CCS(=O)(=O)CC3=O.[C@@H]15CCN4C1.c16ccn(C)n1.C46=O.N35 | 0.172043 | 0.133774 | 0.110169 | 0.270512 | 0.000356 | 0.487759 | 0.01 | 0 | 0.000009 | 0 | 0.097998 | 0.110442 | 0.142857 | 0.680375 | 0.151521 | 0.000293 | 0.364329 | 0 | 0.16 | 0.097744 | 0 | 0.027618 | -6.9 | -6 | -7.4 | -7.6 | -7.3 |
COC(=O)c1csc(CN[C@H](C)C2CCOCC2)n1 | COC=O)ccscCN[C@H]C)CCCOCC6)))))))))n5 | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][#C][C][N][C@H1][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][#C] | c16csc7n1.C18CCOCC1.C36=O.[C@H]58C.CO3.C47.N45 | 0.257028 | 0.132289 | 0.05042 | 0.522914 | 0.002793 | 0.110796 | 0.02 | 0 | 0.000048 | 0.01 | 0.129076 | 0.070851 | 0.243115 | 0.090323 | 0.145955 | 0.014946 | 0.367959 | 0.032662 | 0.094488 | 0.102362 | 0 | 0.027478 | -7.1 | -6 | -6.5 | -6.7 | -6.8 |
COc1ccccc1OCCNC(=O)[C@@H]1CCC[C@@H](OC)C1 | COcccccc6OCCNC=O)[C@@H]CCC[C@@H]OC))C6 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][Branch2] | c15ccccc16.[C@@H]18CCC[C@@H]4C1.C3C7.C28=O.CO5.O36.N27.O4C | 0.231884 | 0.171525 | 0.080645 | 0.514178 | 0.000295 | 0.091171 | 0 | 0 | 0 | 0 | 0.114994 | 0.109834 | 0.290009 | 0.057651 | 0.149532 | 0.031162 | 0.354758 | 0.002314 | 0.165354 | 0.137405 | 0 | 0.005197 | -7 | -6.2 | -7.5 | -6.6 | -7.3 |
CCCc1c(C(=O)N2C[C@@H](O)[C@@H](C)C2)cnn1-c1ccc(F)cc1 | CCCccC=O)NC[C@@H]O)[C@@H]C)C5))))))cnn5-ccccF)cc6 | [C][C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=N][N][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15c4cnn16.N13C[C@@H](O)[C@@H](C)C1.c16ccc(F)cc1.CCC5.C34=O | 0.307692 | 0.389872 | 0.2 | 0.527507 | 0.002188 | 0.114018 | 0.01 | 0 | 0 | 0 | 0.095632 | 0.128524 | 0.228743 | 0.062655 | 0.349215 | 0.035373 | 0.3749 | 0.01337 | 0.169231 | 0.159091 | 0 | 0.091591 | -9 | -6.8 | -9 | -8.3 | -8.8 |
CC(C)[C@@H](C(=O)NS(=O)(=O)c1cc[nH]n1)c1ccccc1 | CCC)[C@@H]C=O)NS=O)=O)ccc[nH]n5))))))))cccccc6 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1cc[nH]n1.CC(C)[C@H]4C2=O.c14ccccc1.N23 | 0.301587 | 0.148886 | 0.172727 | 0.516831 | 0.000226 | 0.489358 | 0.05 | 0 | 0.000898 | 0.03 | 0.054209 | 0.113498 | 0.103286 | 0.637786 | 0.30532 | 0.014923 | 0.358766 | 0.061106 | 0.191667 | 0.107692 | 0 | 0.104092 | -8.1 | -7.2 | -8.3 | -7.6 | -8.3 |
Cc1nc(CC(=O)N2C[C@H](O)[C@@H](N(C)C(=O)c3c[nH]nc3C)C2)n[nH]1 | CcncCC=O)NC[C@H]O)[C@@H]NC)C=O)cc[nH]nc5C))))))))C5)))))))n[nH]5 | [C][C][=N][C][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][C][Ring1][S][=N][NH1][Ring2][Ring1][Branch2] | N14C[C@H]6[C@@H](O)C1.Cc1nc8n[nH]1.c17c[nH]nc1C.C8C4=O.N56C.C57=O | 0.217687 | 0.375 | 0.085271 | 0.52221 | 0.005651 | 0.498494 | 0.15 | 0 | 0 | 0.09 | 0.100504 | 0.088192 | 0.165242 | 0.653264 | 0.359211 | 0.000217 | 0.366895 | 0 | 0.115942 | 0.131387 | 0 | 0.022415 | -8.7 | -7.3 | -8.4 | -8.6 | -8.4 |
O=C(COCC1CC1)NCC1(NC(=O)[C@@H]2CNC(=O)N2)CCC1 | O=CCOCCCC3))))))NCCNC=O)[C@@H]CNC=O)N5)))))))CCC4 | [O][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Ring1][=N] | [C@@H]19CNC(=O)N1.C18%11CCC1.O=C3C5.C1%10CC1.C49=O.O56.C6%10.N37.C7%11.N48 | 0.091503 | 0.332018 | 0.022727 | 0.509488 | 0.002391 | 0.481004 | 0.03 | 0 | 0 | 0.01 | 0.099029 | 0.066848 | 0.148492 | 0.612485 | 0.008082 | 0.000333 | 0.34767 | 0 | 0.064286 | 0.094891 | 0 | 0.003866 | -7.2 | -6.1 | -7.6 | -7.1 | -7.5 |
Cn1nnc(CN2CCCC[C@@H]2CNC(=O)[C@@H]2COC(=O)N2)n1 | CnnncCNCCCC[C@@H]6CNC=O)[C@@H]COC=O)N5)))))))))))))))n5 | [C][N][N][=N][C][Branch2][Ring1][#Branch2][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | N14CCCC[C@@H]17.Cn1nnc8n1.[C@@H]16COC(=O)N1.C36=O.C48.C57.N35 | 0.10356 | 0.288675 | 0.062016 | 0.521661 | 0.003237 | 0.49064 | 0.03 | 0 | 0 | 0.01 | 0.091239 | 0.105066 | 0.15186 | 0.68135 | 0.152099 | 0.000135 | 0.366065 | 0 | 0.110294 | 0.093525 | 0 | 0.008155 | -7.8 | -6.4 | -7.7 | -7.2 | -6.5 |
CCC(C)(C)CC(=O)N1CCOC[C@@H]1[C@@H]1CCOC1 | CCCC)C)CC=O)NCCOC[C@@H]6[C@@H]CCOC5 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C@@H1][C][C][O][C][Ring1][Branch1] | CCC(C)(C)CC2=O.N12CCOC[C@@H]13.[C@@H]13CCOC1 | 0.151515 | 0.106198 | 0.033333 | 0.503346 | 0.00248 | 0.006221 | 0 | 0 | 0 | 0 | 0.123288 | 0.068893 | 0.230912 | 0.004808 | 0.008032 | 0.011026 | 0.33839 | 0.000008 | 0.095238 | 0.077519 | 0 | 0.000465 | -6.7 | -5.1 | -6.5 | -6.4 | -5.9 |
C[C@H](C(=O)Nc1cccc(F)c1)N1C[C@H](C)[C@@](C)(CO)C1 | C[C@H]C=O)NcccccF)c6))))))))NC[C@H]C)[C@@]C)CO))C5 | [C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch2] | N13C[C@H](C)[C@]5(C)C1.c14cccc(F)c1.C[C@@H]3C2=O.N24.C5O | 0.345679 | 0.140229 | 0.113043 | 0.514237 | 0.000723 | 0.053534 | 0.04 | 0 | 0 | 0 | 0.131579 | 0.096977 | 0.241171 | 0.038133 | 0.134033 | 0.020101 | 0.354847 | 0.005057 | 0.145161 | 0.153226 | 0 | 0.037272 | -7.8 | -6.8 | -7.7 | -7.8 | -8.8 |
CC(C)Oc1cccc(C(=O)N[C@@H](C)CC(C)(C)C)n1 | CCC)OcccccC=O)N[C@@H]C)CCC)C)C))))))n6 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][S] | c14cccc6n1.[C@H]5(C)CC(C)(C)C.CC3C.C26=O.O34.N25 | 0.3 | 0.006862 | 0.097345 | 0.510013 | 0.000876 | 0.036573 | 0 | 0 | 0 | 0.02 | 0.071599 | 0.077603 | 0.210339 | 0.017303 | 0.120417 | 0.061611 | 0.348463 | 0.000002 | 0.104 | 0.112 | 0 | 0.003062 | -6.8 | -6.3 | -7.5 | -6.5 | -7.8 |
CN(C)CCN1[C@H]2CC[C@H]1CN(CC(=O)N1CCCC1)C2 | CNC)CCN[C@H]CC[C@H]5CNCC=O)NCCCC5)))))))C7 | [C][N][Branch1][C][C][C][C][N][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][#C] | N15[C@H]2CC[C@H]1CN6C2.N13CCCC1.C6C3=O.CN4C.C4C5 | 0.095238 | 0.265165 | 0.023438 | 0.504892 | 0.021315 | 0.001227 | 0 | 0 | 0 | 0 | 0.105409 | 0.066777 | 0.155887 | 0.001378 | 0.007775 | 0.000594 | 0.340725 | 0 | 0.141732 | 0.057971 | 0 | 0.000009 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 |
C[C@@H](NS(=O)(=O)CC12CCC(CC1)CC2)C1CCC1 | C[C@@H]NS=O)=O)CCCCCCC6))CC6)))))))))CCCC4 | [C][C@@H1][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][C][C][C][C][Ring1][Ring2] | C126CCC(CC1)CC2.S4(=O)(=O)C6.C15CCC1.C[C@@H]35.N34 | 0.118519 | 0.073576 | 0.050847 | 0.502835 | 0.004492 | 0.017913 | 0.02 | 0 | 0 | 0 | 0.130856 | 0.057027 | 0.125 | 0.009277 | 0.007301 | 0.03538 | 0.337617 | 0.000004 | 0.086614 | 0.069231 | 0 | 0.000293 | -6.8 | -5.8 | -5.2 | -6.8 | -6.7 |
CCCN1CC[C@]2(CCN(C(=O)C3CCN(C(C)=O)CC3)C2)C1 | CCCNCC[C@]CCNC=O)CCCNCC)=O))CC6)))))))C5))))C5 | [C][C][C][N][C][C][C@][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][Ring1][S][C][Ring2][Ring1][Ring2] | N16CC[C@]2(CCN4C2)C1.C17CCN5CC1.CCC6.C47=O.C5(C)=O | 0.118812 | 0.303822 | 0.030303 | 0.507403 | 0.016228 | 0.015364 | 0.03 | 0 | 0 | 0 | 0.105234 | 0.073475 | 0.184664 | 0.011218 | 0.007827 | 0.006848 | 0.344521 | 0.000002 | 0.136364 | 0.078571 | 0 | 0.000002 | -8.1 | -6.6 | -8.2 | -7.3 | -7.3 |
COC1(CO)CCN(C(=O)C2=NN(CCO)C(=O)CC2)CC1 | COCCO))CCNC=O)C=NNCCO)))C=O)CC6)))))))CC6 | [C][O][C][Branch1][Ring1][C][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=N][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | C3(=O)C1=NN5C(=O)CC1.C146CCN3CC1.C5CO.CO4.C6O | 0.154386 | 0.11353 | 0.056 | 0.510252 | 0.003003 | 0.52957 | 0 | 0 | 0 | 0 | 0.080845 | 0.089087 | 0.194175 | 0.594604 | 0.006802 | 0.000188 | 0.348826 | 0 | 0.123077 | 0.113636 | 0 | 0.006857 | -7.2 | -6 | -6.9 | -6.9 | -6.5 |
Cc1n[nH]c(C)c1C(=O)N(C)C1CN(C(=O)c2cccn(C)c2=O)C1 | Ccn[nH]cC)c5C=O)NC)CCNC=O)ccccnC)c6=O))))))))C4 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][Ring1][=C] | c17cccn(C)c1=O.Cc1n[nH]c(C)c16.C15CN4C1.C36=O.N35C.C47=O | 0.272401 | 0.42465 | 0.121951 | 0.528307 | 0.000484 | 0.484606 | 0.06 | 0 | 0 | 0 | 0.083045 | 0.130904 | 0.140351 | 0.646644 | 0.336011 | 0.002253 | 0.376109 | 0.000007 | 0.169231 | 0.167939 | 0 | 0.083291 | -8.3 | -7.3 | -8.7 | -8.4 | -7.8 |
CCCC(CCC)C(=O)NCc1cccn(CC)c1=O | CCCCCCC)))C=O)NCccccnCC))c6=O | [C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][Branch1][Ring1][C][C][C][Ring1][Branch2][=O] | CCCC(CCC)C2=O.c15cccn4c1=O.N23.C35.C4C | 0.312757 | 0.00751 | 0.086207 | 0.517137 | 0.002012 | 0.042224 | 0 | 0 | 0 | 0 | 0.062017 | 0.092357 | 0.220444 | 0.024366 | 0.150186 | 0.035114 | 0.359229 | 0.000207 | 0.12 | 0.110236 | 0 | 0.002922 | -6.5 | -5.7 | -7 | -6.7 | -7.2 |
CC(C)(C)OC(=O)N1CC[C@@](O)(CN2CC[C@H]3CNC(=O)[C@H]3C2)C1 | CCC)C)OC=O)NCC[C@@]O)CNCC[C@H]CNC=O)[C@H]5C9))))))))))C5 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch2][Ring1][C][C][N][C][C][C@H1][C][N][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][P] | N17CC[C@H]2CNC(=O)[C@H]2C1.N15CC[C@]8(O)C1.CC6(C)C.C45=O.O46.C78 | 0.161616 | 0.30266 | 0.045802 | 0.508104 | 0.003046 | 0.494109 | 0.02 | 0 | 0 | 0.01 | 0.13657 | 0.085221 | 0.196078 | 0.42211 | 0.007573 | 0.002752 | 0.345579 | 0.000001 | 0.118519 | 0.125926 | 0 | 0.000021 | -8 | -6.2 | -8.1 | -7.8 | -6.7 |
CNC(=O)NC(C)(C)C(=O)NC1[C@H]2CN(CCCCOC)C[C@H]12 | CNC=O)NCC)C)C=O)NC[C@H]CNCCCCOC))))))C[C@H]65 | [C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#Branch1][C][C][C][C][O][C][C][C@H1][Ring1][N][Ring1][O] | C19[C@H]2CN8C[C@H]12.C7(C)(C)C5=O.C8CCC6.C34=O.CN3.N47.N59.O6C | 0.121212 | 0.136766 | 0.03876 | 0.509778 | 0.006741 | 0.495566 | 0 | 0 | 0 | 0 | 0.088561 | 0.057454 | 0.173913 | 0.447939 | 0.007672 | 0.001715 | 0.348109 | 0 | 0.088235 | 0.087591 | 0 | 0.000005 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 |
CCN1CCOC[C@@H]1C(=O)NC[C@H]1C[C@H](NCCO)C1 | CCNCCOC[C@@H]6C=O)NC[C@H]C[C@H]NCCO))))C4 | [C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][Branch1][N][C][C][O][C][Ring1][Branch2] | N13CCOC[C@@H]17.[C@H]18C[C@H]6C1.C27=O.C5CO.CC3.N24.C48.N56 | 0.19697 | 0.104895 | 0.024194 | 0.508411 | 0.003396 | 0.307593 | 0.01 | 0 | 0 | 0.01 | 0.094837 | 0.060597 | 0.181818 | 0.28005 | 0.008152 | 0.000253 | 0.346043 | 0 | 0.076336 | 0.067669 | 0 | 0.00029 | -6.2 | -6 | -4.9 | -6.3 | -6.1 |
C=CCOCCOC(=O)[C@H]1CC[C@@H](C(F)(F)F)NC1=O | C=CCOCCOC=O)[C@H]CC[C@@H]CF)F)F))NC6=O | [C][=C][C][O][C][C][O][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][C][Ring1][#Branch2][=O] | [C@H]16CC[C@@H]7NC1=O.C7(F)(F)F.C=CC3.C4C5.C26=O.O34.O25 | 0.101449 | 0.006586 | 0.086957 | 0.505146 | 0.002592 | 0.15 | 0 | 0 | 0.010274 | 0.01 | 0.084717 | 0.059581 | 0.145455 | 0.133989 | 0.006763 | 0.004049 | 0.34111 | 0.011811 | 0.061069 | 0.09375 | 0 | 0.008431 | -6.3 | -5.9 | -6.9 | -6.9 | -7.4 |
NC(=O)CC(=O)NC[C@@H]1CN(C(=O)CCCc2cccnc2)CCO1 | NC=O)CC=O)NC[C@@H]CNC=O)CCCccccnc6))))))))))CCO6 | [N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][Ring1][P] | [C@@H]16CN4CCO1.NC(=O)CC3=O.C4(=O)CCC7.c17cccnc1.N35.C56 | 0.213333 | 0.141185 | 0.083969 | 0.513857 | 0.000613 | 0.594113 | 0.05 | 0 | 0 | 0.02 | 0.051571 | 0.089061 | 0.183597 | 0.705893 | 0.140162 | 0.000753 | 0.354273 | 0 | 0.114286 | 0.105634 | 0 | 0.008705 | -8.1 | -6.8 | -5.4 | -7.9 | -7.9 |
C[C@@H]1C[C@H](NC(=O)NC2CCN(C(=O)O)CC2)CCN1C | C[C@@H]C[C@H]NC=O)NCCCNC=O)O))CC6)))))))))CCN6C | [C][C@@H1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][C][N][Ring2][Ring1][Ring1][C] | C[C@@H]1C[C@H]6CCN1C.C17CCN5CC1.C34=O.C5(=O)O.N36.N47 | 0.112281 | 0.09832 | 0.032 | 0.507968 | 0.009808 | 0.495704 | 0 | 0 | 0 | 0 | 0.133379 | 0.073214 | 0.161209 | 0.472976 | 0.008532 | 0.005346 | 0.345373 | 0.000421 | 0.108527 | 0.058824 | 0 | 0.000652 | -7.9 | -6.7 | -8 | -8 | -7.4 |
C[C@H]1COCC[C@H]1C(=O)NCC1(Nc2cccc(F)n2)CCC1 | C[C@H]COCC[C@H]6C=O)NCCNcccccF)n6)))))))CCC4 | [C][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][C][C][C][Ring1][N] | C[C@H]1COCC[C@H]17.c16cccc(F)n1.C158CCC1.C37=O.N34.C48.N56 | 0.26087 | 0.330719 | 0.088 | 0.524812 | 0.003538 | 0.174368 | 0.03 | 0 | 0 | 0 | 0.105234 | 0.090915 | 0.232299 | 0.104102 | 0.129526 | 0.034772 | 0.370827 | 0.021179 | 0.111111 | 0.118519 | 0 | 0.01627 | -7.9 | -7.1 | -8.3 | -7.7 | -8.2 |
Cc1ccc(CC(=O)N(C)[C@H]2CCN(C(=O)C#CC3CC3)C2)cc1 | CccccCC=O)NC)[C@H]CCNC=O)C#CCCC3))))))C5))))))))cc6 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.C5(=O)C#CC1CC1.[C@H]16CCN5C1.C7C4=O.N46C | 0.289855 | 0.389872 | 0.159664 | 0.507939 | 0.004312 | 0.010134 | 0.01 | 0 | 0 | 0 | 0.103448 | 0.104788 | 0.248804 | 0.007121 | 0.146997 | 0.01169 | 0.34533 | 0.000051 | 0.178295 | 0.167939 | 0 | 0.016816 | -8.5 | -6.4 | -8.8 | -7.7 | -8 |
COc1cccnc1C(=O)N=c1ccccn1Cc1ccccc1 | COccccnc6C=O)N=cccccn6Ccccccc6 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)N=c1ccccn14.c12cccnc13.c15ccccc1.CO2.C45 | 0.2 | 0.408248 | 0.175 | 0.529003 | 0.000374 | 0.087559 | 0.01 | 0 | 0.000003 | 0.02 | 0.017857 | 0.103125 | 0.115088 | 0.052683 | 0.084082 | 0.034641 | 0.37716 | 0.008739 | 0.174242 | 0.122302 | 0 | 0.464991 | -9 | -7.5 | -9.1 | -7.8 | -9.2 |
CCCN[C@H](C)C(=O)N[C@H](c1ccc(F)cc1)C(C)(C)C | CCCN[C@H]C)C=O)N[C@H]ccccF)cc6))))))CC)C)C | [C][C][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | c16ccc(F)cc1.[C@@H]56C(C)(C)C.[C@@H]4(C)C2=O.CCC3.N34.N25 | 0.415584 | 0.007012 | 0.123894 | 0.514627 | 0.002724 | 0.009979 | 0 | 0 | 0 | 0 | 0.0625 | 0.08449 | 0.171617 | 0.004391 | 0.13463 | 0.056567 | 0.355436 | 0 | 0.128 | 0.136 | 0 | 0.001056 | -7 | -5.8 | -7.5 | -7.2 | -7.6 |
COC(=O)[C@@H](NC(=O)CCC1CCCCC1)C(C)C | COC=O)[C@@H]NC=O)CCCCCCCC6))))))))))CC)C | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C] | C2(=O)[C@@H]4C(C)C.C15CCCCC1.C3(=O)CC5.CO2.N34 | 0.136364 | 0.006644 | 0.025 | 0.504921 | 0.000533 | 0.069365 | 0 | 0 | 0 | 0 | 0.147442 | 0.055715 | 0.231559 | 0.036857 | 0.010173 | 0.037752 | 0.340769 | 0.000355 | 0.087302 | 0.086614 | 0 | 0.000401 | -6.5 | -5.7 | -7.1 | -7 | -7.1 |
COc1ccc(C(=O)NCCCN[C@H](C)c2cnccn2)nn1 | COccccC=O)NCCCN[C@H]C)ccnccn6)))))))))))))nn6 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C@H1][Branch1][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][N][=N][Ring2][Ring1][Branch1] | c14ccc8nn1.c19cnccn1.C5CC6.C38=O.[C@H]79C.CO4.N35.N67 | 0.275362 | 0.144003 | 0.104839 | 0.535843 | 0.005481 | 0.510307 | 0.04 | 0 | 0.000001 | 0 | 0.043956 | 0.080016 | 0.227311 | 0.726632 | 0.309839 | 0.004603 | 0.387497 | 0.000065 | 0.110294 | 0.109489 | 0 | 0.075927 | -7.4 | -6.9 | -7.2 | -6.8 | -7.1 |
O=C(CCn1cc[nH]c(=O)c1=O)NC[C@@H]1CSc2ccccc21 | O=CCCncc[nH]c=O)c6=O)))))))))NC[C@@H]CScccccc69 | [O][=C][Branch1][#C][C][C][N][C][=C][NH1][C][=Branch1][C][=O][C][Ring1][#Branch1][=O][N][C][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C4[C@@H]1CSc2ccccc21.n15cc[nH]c(=O)c1=O.O=C3CC5.N34 | 0.241135 | 0.460287 | 0.122951 | 0.52698 | 0.000478 | 0.52127 | 0.08 | 0 | 0.000095 | 0.03 | 0.034565 | 0.124515 | 0.165884 | 0.542054 | 0.309839 | 0.005935 | 0.374103 | 0.006183 | 0.208 | 0.151515 | 0 | 0.239068 | -8.5 | -7.4 | -9 | -8.8 | -7.7 |
CCCn1nc(C(=O)NC[C@H]2CCN2CC(N)=O)ccc1=O | CCCnncC=O)NC[C@H]CCN4CCN)=O))))))))))ccc6=O | [C][C][C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][C][Branch1][C][N][=O][C][=C][C][Ring2][Ring1][C][=O] | n17nc6ccc1=O.[C@H]18CCN15.C5C(N)=O.CCC7.C36=O.N34.C48 | 0.202899 | 0.151454 | 0.109244 | 0.522467 | 0.019883 | 0.517586 | 0.03 | 0 | 0.000001 | 0 | 0.075755 | 0.111231 | 0.175182 | 0.703232 | 0.150849 | 0.000192 | 0.367284 | 0 | 0.131783 | 0.113636 | 0 | 0.033718 | -7.3 | -6.7 | -7.8 | -7.9 | -7.4 |
C#CCO[C@@H](C)C(=O)N[C@@]1(CO)CCCN(C(=O)CCOC)C1 | C#CCO[C@@H]C)C=O)N[C@@]CO))CCCNC=O)CCOC)))))C6 | [C][#C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@][Branch1][Ring1][C][O][C][C][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][C][O][C][C][Ring1][=C] | [C@]178CCCN3C1.[C@H]5(C)C2=O.C3(=O)CC6.C#CC4.O45.N27.C8O.O6C | 0.136054 | 0.006579 | 0.030769 | 0.510667 | 0.000761 | 0.504768 | 0 | 0 | 0 | 0.01 | 0.095238 | 0.055461 | 0.218527 | 0.522244 | 0.008118 | 0.000572 | 0.349453 | 0 | 0.088235 | 0.087591 | 0 | 0.000782 | -6.6 | -5.1 | -6.3 | -6.3 | -6.2 |
CO[C@@H](C)CCC(=O)N1C[C@@H]2CCCN2Cc2ccccc21 | CO[C@@H]C)CCC=O)NC[C@@H]CCCN5Ccccccc6%14 | [C][O][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | N13C[C@@H]2CCCN2Cc2ccccc21.[C@H]4(C)CCC3=O.CO4 | 0.30303 | 0.431788 | 0.089431 | 0.511587 | 0.219432 | 0.002589 | 0.01 | 0 | 0 | 0 | 0.108434 | 0.118818 | 0.320413 | 0.001673 | 0.154088 | 0.02256 | 0.350843 | 0 | 0.193548 | 0.128788 | 0 | 0.003229 | -7.6 | -6.4 | -7.5 | -7.9 | -7.1 |
CO[C@@H](C(=O)NC1CCN(CCC2CCOCC2)CC1)C1CC1 | CO[C@@H]C=O)NCCCNCCCCCOCC6))))))))CC6))))))))CCC3 | [C][O][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][C][C][Ring1][Ring1] | C16CCN5CC1.C18CCOCC1.[C@@H]47C3=O.C5C8.C17CC1.CO4.N36 | 0.089744 | 0.259161 | 0.022388 | 0.508518 | 0.008557 | 0.039029 | 0.01 | 0 | 0 | 0.05 | 0.096738 | 0.057258 | 0.159872 | 0.028966 | 0.007573 | 0.011647 | 0.346205 | 0.00001 | 0.10219 | 0.062937 | 0 | 0 | -7 | -5.3 | -7.5 | -7.1 | -8.2 |
CC#CCN1CCO[C@@H]2CCN(C(=O)C#CC3CC3)C[C@H]21 | CC#CCNCCO[C@@H]CCNC=O)C#CCCC3))))))C[C@H]6%10 | [C][C][#C][C][N][C][C][O][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][C@H1][Ring1][=N][Ring1][P] | N15CCO[C@@H]2CCN4C[C@H]21.C4(=O)C#CC1CC1.CC#CC5 | 0.109966 | 0.214013 | 0.023438 | 0.502908 | 0.010159 | 0.001953 | 0.01 | 0 | 0 | 0.01 | 0.097998 | 0.05909 | 0.195286 | 0.002208 | 0.007073 | 0.001223 | 0.337728 | 0 | 0.08209 | 0.05036 | 0 | 0.051695 | -7.3 | -6 | -7.3 | -7.2 | -7.3 |
Cc1ccc(C(=O)N2CC[C@]3(CCN(Cc4cnn(C)n4)C3)C2)nn1 | CccccC=O)NCC[C@]CCNCccnnC)n5))))))C5))))C5))))))nn6 | [C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Ring2][C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][N][C][Ring1][S][N][=N][Ring2][Ring1][Branch2] | N15CC[C@]2(CCN6C2)C1.Cc1ccc7nn1.c18cnn(C)n1.C57=O.C68 | 0.196078 | 0.123083 | 0.108527 | 0.533107 | 0.008247 | 0.484278 | 0.01 | 0 | 0 | 0.01 | 0.07138 | 0.110203 | 0.208333 | 0.423811 | 0.30266 | 0.003972 | 0.383361 | 0.000198 | 0.162963 | 0.120567 | 0 | 0.01258 | -8.5 | -7.3 | -8.6 | -7.9 | -8 |
CCC(=O)NCC(=O)NC[C@H](C)NC(=O)c1ccccc1O | CCC=O)NCC=O)NC[C@H]C)NC=O)cccccc6O | [C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c18ccccc1O.CCC2=O.C5C3=O.C6[C@@H]7C.C48=O.N25.N36.N47 | 0.416667 | 0.008441 | 0.091667 | 0.519292 | 0.000759 | 0.534617 | 0 | 0 | 0.000001 | 0 | 0.052926 | 0.090865 | 0.179551 | 0.704512 | 0.151521 | 0.001805 | 0.362486 | 0 | 0.141732 | 0.123077 | 0 | 0.060242 | -7.8 | -7 | -7.3 | -7 | -7.7 |
O=C(CC1CC1)NCCNCC/C=C/c1ccccc1 | O=CCCCC3))))NCCNCC/C=C/cccccc6 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][C][N][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1] | C=6c1ccccc1.O=C2C7.C5CC=6.C17CC1.C3C4.N23.N45 | 0.341463 | 0.148886 | 0.075 | 0.50872 | 0.019737 | 0.011205 | 0.01 | 0 | 0 | 0.02 | 0.067206 | 0.081054 | 0.187793 | 0.006906 | 0.117816 | 0.023129 | 0.346511 | 0.000036 | 0.153226 | 0.099237 | 0 | 0.019638 | -6.4 | -5 | -7 | -6.6 | -8.1 |
Cc1ncsc1C(=O)N(C)C[C@H](C)NCc1cnn(C)n1 | Ccncsc5C=O)NC)C[C@H]C)NCccnnC)n5 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1] | Cc1ncsc16.c17cnn(C)n1.C3[C@@H]4C.C26=O.N23C.N45.C57 | 0.301587 | 0.125134 | 0.09322 | 0.545627 | 0.004655 | 0.300368 | 0.04 | 0 | 0.000008 | 0.03 | 0.060976 | 0.073196 | 0.137931 | 0.342947 | 0.320256 | 0.004285 | 0.402281 | 0.002304 | 0.125984 | 0.107692 | 0 | 0.026469 | -6.2 | -6 | -7 | -6.3 | -6.1 |
CCC[C@H](CNC(=O)N[C@H](C(N)=O)C(C)(C)C)OCC | CCC[C@H]CNC=O)N[C@H]CN)=O))CC)C)C)))))))OCC | [C][C][C][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][C] | [C@@H]6(C(N)=O)C(C)(C)C.CCC[C@@H]3C5.C12=O.N15.N26.O34.C4C | 0.153257 | 0.000048 | 0.042373 | 0.504779 | 0.001377 | 0.423711 | 0.01 | 0 | 0 | 0.02 | 0.051948 | 0.039647 | 0.141058 | 0.58144 | 0.008548 | 0.01077 | 0.340556 | 0.000372 | 0.053846 | 0.069767 | 0 | 0.000023 | -6.4 | -5.4 | -6.4 | -6.1 | -6.1 |
O=C(NC[C@@H]1CCN(c2ccc(Br)cc2)C1)c1cc[nH]c1 | O=CNC[C@@H]CCNccccBr)cc6))))))C5)))))))ccc[nH]c5 | [O][=C][Branch2][Ring1][#Branch1][N][C][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N][C][C][=C][NH1][C][=Ring1][Branch1] | c15ccc(Br)cc1.[C@@H]17CCN5C1.c16cc[nH]c1.O=C36.N34.C47 | 0.237037 | 0.349215 | 0.178571 | 0.521169 | 0.004982 | 0.031102 | 0 | 0 | 0.000055 | 0.03 | 0.070435 | 0.108182 | 0.2038 | 0.014681 | 0.301511 | 0.044698 | 0.365322 | 0.00017 | 0.168 | 0.130769 | 0 | 0.224051 | -8.3 | -7.5 | -8.2 | -8.3 | -8.3 |
COCCNC(=O)c1cc(Cl)c(-n2cccc2)cc1OC | COCCNC=O)cccCl)c-ncccc5)))))cc6OC | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][N][O][C] | c17cc(Cl)c8cc15.n18cccc1.C4C6.C37=O.CO4.N36.O5C | 0.224719 | 0.170295 | 0.12069 | 0.531751 | 0.006173 | 0.051032 | 0 | 0 | 0.000512 | 0.04 | 0.033278 | 0.095245 | 0.176667 | 0.033522 | 0.288675 | 0.028776 | 0.381313 | 0.005439 | 0.152 | 0.10687 | 0 | 0.154546 | -7 | -6.2 | -7.4 | -7.4 | -7.6 |
COc1coc(CN2CC(NC(=O)[C@H]3CCNC3=O)C2)cc1=O | COccocCNCCNC=O)[C@H]CCNC5=O))))))))C4)))))cc6=O | [C][O][C][=C][O][C][Branch2][Ring1][#Branch1][C][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][N][C][Ring1][Branch1][=O][C][Ring1][=N][=C][C][Ring2][Ring1][Ring2][=O] | c15coc9cc1=O.[C@H]18CCNC1=O.N16CC7C1.C48=O.CO5.C69.N47 | 0.180556 | 0.357771 | 0.08871 | 0.519503 | 0.004149 | 0.518721 | 0.01 | 0 | 0.000007 | 0 | 0.093386 | 0.120913 | 0.194647 | 0.736428 | 0.139633 | 0.000251 | 0.362805 | 0 | 0.128788 | 0.145038 | 0 | 0.077551 | -8 | -7.3 | -7.5 | -7.3 | -7.4 |
Cc1cc(F)ccc1CNCc1ccc(CC(N)=O)cc1 | CcccF)ccc6CNCccccCCN)=O)))cc6 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N][C][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | Cc1cc(F)ccc14.c15ccc6cc1.C6C(N)=O.C24.N23.C35 | 0.298039 | 0.152754 | 0.226415 | 0.528685 | 0.013859 | 0.075044 | 0.01 | 0 | 0.000006 | 0.02 | 0.020141 | 0.104741 | 0.156863 | 0.044688 | 0.256074 | 0.032274 | 0.376679 | 0.012738 | 0.170732 | 0.169355 | 0 | 0.270468 | -8.2 | -7.3 | -9.2 | -7.8 | -9.2 |
CC[C@@](N)(CO)Nc1ncccc1OC(=S)N(C)C | CC[C@@]N)CO))Ncncccc6OC=S)NC)C | [C][C][C@@][Branch1][C][N][Branch1][Ring1][C][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=S][N][Branch1][C][C][C] | c14ncccc12.CC[C@@]3(N)CO.O2C(=S)N(C)C.N34 | 0.307692 | 0.006923 | 0.089286 | 0.52907 | 0.001525 | 0.415178 | 0.06 | 0 | 0.000062 | 0.01 | 0.052632 | 0.067832 | 0.156028 | 0.495067 | 0.109925 | 0.004429 | 0.377261 | 0.001063 | 0.123967 | 0.104839 | 0 | 0.019915 | -5.9 | -5.7 | -6.3 | -6.2 | -6.5 |
C[C@H](C(=O)[C@H](C#N)C(=O)NC1CC1)c1cnn(C)c1 | C[C@H]C=O)[C@H]C#N))C=O)NCCC3)))))))ccnnC)c5 | [C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | C[C@@H]4C(=O)[C@H](C#N)C2=O.c14cnn(C)c1.C13CC1.N23 | 0.190476 | 0.118322 | 0.070175 | 0.512341 | 0.002414 | 0.462604 | 0.03 | 0 | 0.007635 | 0.05 | 0.118678 | 0.071586 | 0.128808 | 0.57398 | 0.153047 | 0.002801 | 0.351981 | 0.000111 | 0.088 | 0.07874 | 0 | 0.036753 | -6.2 | -6.2 | -7.1 | -6.5 | -6.9 |
CCN1CC[C@@H](N2CCN(C(=O)c3c(C)cc(C)cc3C)CC2)C1 | CCNCC[C@@H]NCCNC=O)ccC)ccC)cc6C))))))))CC6))))))C5 | [C][C][N][C][C][C@@H1][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][C][Ring1][P][C][Ring2][Ring1][=Branch1] | c17c(C)cc(C)cc1C.N16CCN4CC1.N15CC[C@@H]6C1.C47=O.CC5 | 0.272401 | 0.353553 | 0.095238 | 0.51652 | 0.050586 | 0.000801 | 0 | 0 | 0 | 0 | 0.102815 | 0.111953 | 0.232558 | 0.000625 | 0.133225 | 0.01309 | 0.358297 | 0 | 0.178295 | 0.133333 | 0 | 0.000002 | -9.1 | -6.9 | -8.2 | -6.9 | -7.7 |
CO[C@@H]1CN(CC#N)C[C@H]1NC(=O)CC1CCCC1 | CO[C@@H]CNCC#N)))C[C@H]5NC=O)CCCCCC5 | [C][O][C@@H1][C][N][Branch1][Ring2][C][C][#N][C][C@H1][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1] | [C@@H]13CN4C[C@H]15.C16CCCC1.C2(=O)C6.C4C#N.CO3.N25 | 0.101449 | 0.099919 | 0.02459 | 0.505431 | 0.005285 | 0.165777 | 0.05 | 0 | 0 | 0 | 0.105839 | 0.052926 | 0.185286 | 0.145583 | 0.008697 | 0.004263 | 0.34154 | 0.001025 | 0.077519 | 0.060606 | 0 | 0.013378 | -6.6 | -5.8 | -6.9 | -7 | -6.4 |
CCOC(=O)C[C@H](O)CN(C)CCC1OCCO1 | CCOC=O)C[C@H]O)CNC)CCCOCCO5 | [C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][C][C][O][C][C][O][Ring1][Branch1] | C2(=O)C[C@H](O)C4.C16OCCO1.N45C.C5C6.CC3.O23 | 0.156863 | 0.006703 | 0.016807 | 0.505028 | 0.002353 | 0.213053 | 0 | 0 | 0 | 0 | 0.089392 | 0.053506 | 0.166667 | 0.183399 | 0.007657 | 0.001013 | 0.340931 | 0 | 0.071429 | 0.088 | 0 | 0.002036 | -5.3 | -4.7 | -4 | -5.4 | -5.1 |
Cc1ccc(OC(=O)N[C@@H](CO)c2ccc(O)cc2)cc1 | CccccOC=O)N[C@@H]CO))ccccO)cc6))))))))))cc6 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c17ccc(O)cc1.[C@@H]67CO.C34=O.O35.N46 | 0.357724 | 0.139045 | 0.262136 | 0.522507 | 0.001197 | 0.471005 | 0.01 | 0 | 0.000166 | 0.03 | 0.035294 | 0.088514 | 0.192893 | 0.307593 | 0.272727 | 0.046191 | 0.367344 | 0.09085 | 0.142857 | 0.178862 | 0 | 0.16247 | -7.7 | -7.2 | -8.4 | -8 | -8.6 |
COC(=O)c1cc(S(=O)(=O)NC2CCC(CO)CC2)c[nH]1 | COC=O)cccS=O)=O)NCCCCCO))CC6))))))))c[nH]5 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][=C][NH1][Ring1][P] | c16cc(S4(=O)=O)c[nH]1.C15CCC7CC1.C36=O.CO3.N45.C7O | 0.227273 | 0.139633 | 0.102564 | 0.518108 | 0.003062 | 0.538609 | 0.03 | 0 | 0.000013 | 0.02 | 0.108095 | 0.101415 | 0.208547 | 0.656867 | 0.148143 | 0.003984 | 0.360697 | 0.000002 | 0.134921 | 0.107692 | 0 | 0.019017 | -7.3 | -6.4 | -7.8 | -7.4 | -7.3 |
CN(Cc1ccccc1)C(=O)[C@H]1Cc2ccccc21 | CNCcccccc6)))))))C=O)[C@H]Ccccccc68 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2] | C3(=O)[C@H]1Cc2ccccc21.c15ccccc1.CN34.C45 | 0.312757 | 0.434959 | 0.166667 | 0.504779 | 0.001475 | 0.000176 | 0 | 0 | 0.000147 | 0 | 0.053376 | 0.101717 | 0.201465 | 0.000158 | 0.242536 | 0.014359 | 0.340555 | 0 | 0.206897 | 0.137097 | 0 | 0.208625 | -8.3 | -6.8 | -8.2 | -8.2 | -8.8 |
C[C@H](C#N)N(C)S(=O)(=O)c1ccc2c(c1)C(=O)CCO2 | C[C@H]C#N))NC)S=O)=O)cccccc6)C=O)CCO6 | [C][C@H1][Branch1][Ring1][C][#N][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][Ring1][Branch2] | S4(=O)(=O)c1ccc2c(c1)C(=O)CCO2.C[C@@H]3C#N.N34C | 0.380952 | 0.122106 | 0.168224 | 0.514337 | 0.000222 | 0.470181 | 0 | 0.000002 | 0.033688 | 0 | 0.084717 | 0.14288 | 0.187013 | 0.569735 | 0.10247 | 0.008366 | 0.354998 | 0.01036 | 0.241071 | 0.147541 | 0 | 0.018163 | -7.9 | -6.6 | -5 | -7.4 | -6.9 |
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