protonated_Standardized_SMILES,median pMolar total plasma concentration,median pMolar unbound plasma concentration
C#CC(O)(C=CCl)CC,4.257078305966568,
C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,6.227192306514037,
C#CC1(OC(N)=O)CCCCC1,4.22326224687663,
C(=Cc1ccccc1)C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,6.047947122612806,
C1CCC(C(CC2CCCC[NH2+]2)C2CCCCC2)CC1,5.665111737075051,6.127048813198404
C1CC[NH+]2CC3CC(C[NH+]4CCCCC34)C2C1,5.369939079029239,
C1C[NH2+]CC[NH2+]1,5.935204867426581,
C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,6.481643246275584,
C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O,4.948847477552619,
C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(=N)[nH]c21,7.522878745280337,
C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)C[NH3+])C8OC)OC7C6O3)C5O4,6.2158863435496565,6.582417887970069
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O,6.903795142741036,
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C,6.630823227334441,
C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CC[NH+]3CC2CC2)C1O5,6.53076301875856,6.717849662115704
C=CC([NH3+])CCC(=O)[O-],3.45791552256978,
C=CC1=C(C(=O)[O-])[NH+]2C(=O)C(=NC(=O)C([NH2+]OCC(=O)[O-])c3csc(=N)[nH]3)C2SC1,4.957568979352396,5.466207285518124
C=CC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)C(=NO)c3csc(=N)[nH]3)C2SC1,4.994998640442741,
C=CC1C[NH+]2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,4.739073597784131,5.339372812911388
C=CCC1(C(C)C#CCC)C(=O)[N-]C(=O)N(C)C1=O,4.377422162283197,4.94605839812421
C=CCC1(C(C)CCC)C(=O)[N-]C(=O)[N-]C1=O,4.678135812933035,
C=CCC1(C(C)CCC)C(=O)[N-]C(=S)[N-]C1=O,4.706461737631355,
C=CCC1(CC(C)C)C(=O)[N-]C(=O)[N-]C1=O,4.651781813480397,
C=CCC1=CC(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)[NH+]3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,7.604242257800126,9.604242257800127
C=CCOc1ccccc1OCC(O)C[NH2+]C(C)C,5.423819091965404,6.145065491012575
C=CC[N+]1(C2CC3C4CCC5CC(O)C([NH+]6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1,4.493654835176735,4.761261075353767
C=CC[N+]12CCC34c5ccccc5[NH+]5C=C6C7CC8C9(CC[N+]8(CC=C)CC7=CCO)c7ccccc7[NH+](C=C(C(CC31)C(=CCO)C2)C54)C69,5.346945974788147,
C=CC[NH+]1CC(C(=O)[NH+](CCC[NH+](C)C)C(=O)NCC)CC2c3cccc4[nH]cc(c34)CC21,3.496410674322667,
C=CC[NH+]1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,7.037930889644752,7.305537129821783
CC#CC1(O)CCC2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)CC21C,5.235124264019461,6.93409426835548
CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)[O-])CC21,9.556893221884698,9.954833230556735
CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,5.849210509072009,7.548180513408023
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,4.643917742904255,6.467826483848573
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,5.143498815653154,5.265551864023966
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH3+],4.572631551397107,
CC(=O)N=c1[nH]nc(S(N)(=O)=O)s1,4.04581177397827,5.443751782650308
CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,4.360763379743137,4.521914289005882
CC(=O)NCCCS(=O)(=O)[O-],5.413084120351841,5.413084120351841
CC(=O)Nc1ccc(O)cc1,3.93146361688317,4.134334629086617
CC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)cc1,4.726466391072991,4.881368351058734
CC(=O)OC1=C(C(CCC=C(C)C)C(=O)[O-])C2CC(O)C3C4(C)CCC(O)C(C)C4CCC3(C)C2(C)C1,4.236134016815431,5.537164012479412
CC(=O)OC1=C2C(C)C(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C1=O)C2(C)C,5.098908272753276,6.121184667464428
CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1,5.979912410334717,7.025669900895392
CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[NH+]1CCCCC1,6.047539647860843,6.649599639188805
CC(=O)OC=C1CSC2C(NC(=O)Cc3cccs3)C(=O)[NH+]2C1C(=O)[O-],4.1210671674677295,4.65568431601931
CC(=O)OCC(CCn1cnc2c[nH]c(=N)nc21)COC(C)=O,5.2081117129389565,
CC(=O)Oc1c(C)cc(OCC(O)C[NH2+]C(C)C)c(C)c1C,6.587444358811732,
CC(=O)Oc1ccccc1C(=O)[O-],4.413673568581138,4.581164655874902
CC(=O)SC1C=C2CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,5.920728411304178,
CC(=O)[NH+]1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,4.94730298904985,6.94730298904985
CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)[NH2+]C2CCCCC2)cc1,3.6659828055248616,4.268042796852824
CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1,4.211761093707362,6.211761093707362
CC(C(=O)[O-])c1ccc(C(=O)c2ccccc2)s1,3.8134308608435066,5.637339601787825
CC(C(=O)[O-])c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,3.780648488426736,5.9882567989284885
CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1,4.470713421937388,6.201209299146951
CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1,3.606148388924741,5.305118393260759
CC(C)(C(=O)[O-])c1ccc(C(O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,6.4193847636305055,6.527290160940026
CC(C)(C)C(O)C=Cc1ccc2c(c1)OCO2,4.369753752372034,
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,6.30549381415311,7.85833578281089
CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,7.571184567733605,8.593460962444757
CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,5.147545447125382,5.578640032142504
CC(C)(C)[NH2+]CC(O)COc1cccc2c1CC(O)C(O)C2,6.092594337131638,6.9464663014534
CC(C)(C)[NH2+]CC(O)COc1cccc2c1CCC(=O)N2,6.465947661764938,
CC(C)(C)[NH2+]CC(O)COc1ccccc1C1CCCC1,5.46454915823386,
CC(C)(C)[NH2+]CC(O)COc1nsnc1N1CCOCC1,6.500277651237841,6.546035141798516
CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Cl)c1,8.664641975556126,
CC(C)(C)[NH2+]CC(O)c1cc(O)cc(O)c1,7.352741915020753,7.477680651629053
CC(C)(C)[NH2+]CC(O)c1ccc(O)c(CO)c1,7.077930851106911,7.114143023761356
CC(C)(C)c1ccc(C(O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,7.673656669141918,9.615288257061716
CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)[O-])CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1,6.165985822774454,8.864955827110473
CC(C)(ON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(=N)[nH]1)C(=O)[O-],3.4154423871698385,3.517815295879397
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-],4.382413313126267,
CC(C)([NH3+])Cc1ccccc1,6.173885240368792,
CC(C)=CC[NH+]1CCC2(C)c3cc(O)ccc3CC1C2C,6.154469621852342,6.563405014825842
CC(C)=c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1=CCC(O)CC(O)CC(=O)[O-],8.021775909192346,8.942594663144721
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,5.764545788246281,6.986394537862637
CC(C)CC(C[NH3+])CC(=O)[O-],4.298934908112094,
CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)C[NH+]1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1,5.34761137352467,7.005188692702464
CC(C)CC([NH+](C)C)C1(c2ccc(Cl)cc2)CCC1,7.446940829796355,
CC(C)CC1C(=O)[NH+]2CCCC2C2(O)OC(NC(=O)C3=CC4c5cccc6[nH]c(Br)c(c56)CC4[NH+](C)C3)(C(C)C)C(=O)[NH+]12,8.213922644095057,10.912892648431075
CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1,5.166193215170067,7.564633493387339
CC(C)C[NH+](CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,4.918511587645162,4.954723760299608
CC(C)C[NH+](CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,4.87116933482034,6.172199330484321
CC(C)C[NH+](CC(O[P](=O)(=O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,6.165555908930906,
CC(C)Cc1ccc(C(C)C(=O)[O-])cc1,3.837335868015015,6.059184617631371
CC(C)N[N-]C(=O)c1ccncc1,4.554416468651753,
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,4.08019341942848,
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,7.265407496531089,
CC(C)[NH+](CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,4.845123230029418,5.641003247373493
CC(C)[NH+]=C(N)[NH+]=C(N)Nc1ccc(Cl)cc1,6.228297676474863,
CC(C)[NH2+]CC(O)COc1ccc(CC(N)=O)cc1,5.124406399745029,5.15127854614533
CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1,6.788776240736422,7.18671624940846
CC(C)[NH2+]CC(O)COc1ccc(COCCOC(C)C)cc1,6.512484275877902,6.692940340336033
CC(C)[NH2+]CC(O)COc1cccc2[nH]ccc12,6.218937929477692,6.455509935914755
CC(C)[NH2+]CC(O)COc1cccc2ccccc12,5.9367649976099415,6.8228216453031045
CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1,4.833099279490037,4.916645330940112
CC(C)c1cccc(C(C)C)c1O,4.347988277492059,6.092715772388752
CC(C)c1nc(C[NH+](C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,5.862275975446187,6.4722244789872
CC(C)n1c(C=CC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,6.012278185257004,8.114651093966563
CC(C1=C(CC[NH+](C)C)Cc2ccccc21)c1ccccn1,6.767051919921517,
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-],5.719375811533495,8.719375811533519
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,5.553974000595658,
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,4.951734064577426,
CC(CC(C(=O)[NH+]1CCCC1)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1,6.4177926590807495,
CC(CC(c1ccccc1)c1ccccc1)[NH2+]C(C)(C)C,,7.958607314841775
CC(CC1c2ccccc2CCc2ccccc21)C[NH+](C)C,6.291442854793911,
CC(CCc1ccccc1)[NH2+]CC(O)c1ccc(O)c(C(N)=O)c1,5.703503016161117,6.004533011825099
CC(CN1c2ccccc2CCc2ccccc21)C[NH+](C)C,5.99187555433994,7.213724303956295
CC(CN1c2ccccc2Sc2ccccc21)C[NH+](C)C,5.872811591899731,
CC(CN1c2ccccc2Sc2ccccc21)[NH+](C)C,5.851915409967919,6.897672900528594
CC(CS)C(=O)[NH+]1CCCC1C(=O)[O-],5.638069735584359,5.774746875463904
CC(C[NH+](C)C)C(C)(O)Cc1ccc(Cl)cc1,6.106853566254609,
CC(Cc1ccc(O)c(O)c1)([NH2+]N)C(=O)[O-],6.053520199843901,
CC(Cc1ccc(O)cc1)[NH2+]CC(O)c1cc(O)cc(O)c1,6.87989832433001,7.155622454729221
CC(Cc1ccccc1)[NH+](C)Cc1ccccc1,5.680081571848349,
CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,4.523801365071427,
CC(O)C1C(=O)[NH+]2C(C(=O)[O-])=C(SC3C[NH2+]C(C(=O)Nc4cccc(C(=O)[O-])c4)C3)C(C)C12,3.779541696454021,4.575421713798097
CC(O)C1C(=O)[NH+]2C(C(=O)[O-])=C(SC3C[NH2+]C(C(=O)[NH+](C)C)C3)C(C)C12,3.8309149622751217,3.891395709656504
CC(O)C1C(=O)[NH+]2C(C(=O)[O-])=C(SC3C[NH2+]C(CNS(N)(=O)=O)C3)C(C)C12,4.347314523887392,4.3835266965418365
CC(O)C1C(=O)[NH+]2C(C(=O)[O-])=C(SCC[NH+]=CN)CC12,3.865519099391824,3.931020648148256
CC(S)C(=O)NCC(=O)[O-],4.513750150081823,4.86053763630648
CC([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1,6.008690753570965,6.718656142208447
CC([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-],4.62576503395,4.696346108235707
CC([NH3+])C(O)c1ccccc1,5.480610509059391,
CC([NH3+])Cc1ccccc1,6.13100881279064,6.227918825798696
CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,5.264469850533606,5.641220560135706
CC1(C(=O)[O-])CCC2(C)CCC3(C)C(=C2C1)CC(=O)C1C2(C)CCC(OC(=O)CCC(=O)[O-])C(C)(C)C2CCC13C,4.27933988355467,6.27933988355467
CC1(C)C(C(=O)[O-])[NH+]2C(=O)CC2S1(=O)=O,3.464713045757063,3.672321356258809
CC1(C)OC2CC3C4CC=C5CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,8.939019776448667,9.637989780784686
CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,4.068275450541426,4.210942954110157
CC1(C)SC2C(NC(=O)C([NH3+])c3ccc(O)cc3)C(=O)[NH+]2C1C(=O)[O-],4.332331506929413,4.40291258121512
CC1(C)SC2C(NC(=O)C([NH3+])c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],4.478877340963988,4.549458415249696
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)[NH+]2C1C(=O)[O-],3.8710537549916353,4.268993763663673
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,5.694117501541607,6.296177492869569
CC12CC3CC(C)(C1)CC([NH3+])(C3)C2,6.077513251497662,
CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1,6.668099246618082,
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,7.604218524555578,8.848343668883087
CC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)C([NH3+])c3ccc(O)cc3)C2SC1,4.083251717221604,4.492187110195104
CC1=C(C(=O)[O-])[NH+]2C(=O)C(NC(=O)C([NH3+])c3ccccc3)C2SC1,3.727916457468224,3.798497531753932
CC1=C(CC(=O)[O-])c2cc(F)ccc2C1=Cc1ccc([S+](C)O)cc1,4.852992061528076,6.040078704885221
CC1=CC(=O)[NH+]2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1,7.26578446784052,
CC1=[NH+]S(=O)(=O)c2cc(Cl)ccc2N1,3.664039938402841,4.885888688019198
CC1C(=NC(=O)C([NH2+]OC(C)(C)C(=O)[O-])c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)[O-],3.24098831263698,3.638928321309017
CC1C(c2ccccc2)OCC[NH+]1C,6.281646857867514,
CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C([NH3+])C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)[O-],5.503316272671726,6.901256281343764
CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,6.170560591393127,6.66541061307322
CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,5.795880017344075,
CC1CCC2C(C)C(O)OC3OC4(C)CCC1C32OO4,5.609997809965026,
CC1CCC2C(C)C(OC(=O)CCC(=O)[O-])OC3OC4(C)CCC1C32OO4,6.16626740957443,6.768327400902392
CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)[NH+]12,5.181698633294562,7.336600593280305
CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CC(C)[NH2+]1,,5.862171336243419
CC1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,4.904204076763458,5.029142813371758
CC1C[NH+](C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)[O-])c1ccccc1,7.623796983177253,7.967698781164421
CC1OC(C)OC(C)O1,3.121100029976307,
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(c7coc(O)c7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,8.591593233579237,8.74649519356498
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(c7coc(O)c7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,7.485693040293661,8.666149104751792
CC1[NH2+]CCOC1c1ccccc1,5.850646235183066,
CC1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C([NH+](C)C)C3C(O)C21,4.832679341549046,5.7534980955014206
CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)[NH+](C)CC(=O)[NH+](C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)[NH+](C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)[NH+](C)C(CC(C)C)C(=O)[NH+](C)C(CC(C)C)C(=O)[NH+](C)C(C(C)C)C(=O)[NH+]1C,6.111649084709039,7.279140172002802
CCC(=C(c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1,5.871012193722461,7.731072687944122
CCC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1,5.615529223637132,6.293309928903214
CCC(=O)C(CC(C)[NH+]1CCCCC1)(c1ccccc1)c1ccccc1,6.844502027365493,
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCC(=O)OC)CC1,7.274677305812702,7.797556051093039
CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1,7.587216912605019,8.712155649213319
CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2nnn(CC)c2=O)CC1,5.841495035948007,6.90699658470444
CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)C[NH+](C)C,5.831844189168597,6.451632947456991
CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)[NH+]1CC(C2CCCCC2)CC1C(=O)[O-])C(C)C,6.751024921140632,
CCC(=O)[NH+](c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1,8.293963144950093,9.089843162294168
CCC(=O)c1ccc2c(c1)N(CC(C)[NH+](C)C)c1ccccc1S2,6.054983106731511,
CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,6.040426994391918,7.739396998727928
CCC(C(N)=O)[NH+]1CCCC1=O,3.628925080385592,3.674682570946267
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,7.454894147244778,8.801681633469432
CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)[O-])C21,7.0,7.301029995663981
CCC(C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O,4.1507564398603085,
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C([NH3+])CSSCC(C(=O)[NH+]2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,9.702090033313564,
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C([NH2+]CC[NH3+])NC(=O)C2C(O)CC[NH+]2C(=O)C(C(O)CC[NH3+])NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)C[NH+]2C(=O)C(C(C)O)NC1=O,4.878282733802418,6.334214689452143
CCC(CC)C(NC(C)=O)C1C([NH+]=C(N)N)CC(C(=O)[O-])C1O,4.516416372803973,
CCC(CO)[NH2+]CC[NH2+]C(CC)CO,4.840467607817937,5.58519510271463
CCC(OC(C)=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1,6.770250453133694,7.469220457469714
CCC(c1cccc(O)c1)C(C)C[NH+](C)C,6.23111655330361,
CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,4.748684080151968,4.992809224479476
CCC1(C)CC(=O)NC1=O,3.3715911643297605,3.3715911643297605
CCC1(C2=CCCCC2)C(=O)[N-]C(=O)[N-]C1=O,4.595257330911951,
CCC1(CC)C(=O)NCC(C)C1=O,3.962013987649184,
CCC1(CC)C(=O)[N-]C(=O)[N-]C1=O,3.964236052223397,
CCC1(CCC(C)C)C(=O)[N-]C(=O)[N-]C1=O,4.655676165732353,5.063332831150309
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[NH+](C)C)c(O)ccc3nc2-1,7.624746058172765,7.81183270152991
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,3.968071808689249,
CCC1(c2cccc(O)c2)CCCC[NH+](C)C1,5.970067796549137,6.106744936428681
CCC1(c2ccccc2)C(=O)NCNC1=O,4.162882891811399,
CCC1(c2ccccc2)C(=O)[N-]C(=O)[N-]C1=O,4.008955621830486,4.318759541801972
CCC1(c2ccccc2)CCC(=O)NC1=O,4.6380297600245095,
CCC12CCC[NH+]3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,6.151614972016013,
CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2[NH+](CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,5.630813125065035,6.018029268345299
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O,4.924933508352662,6.225963504016644
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,5.020562517539417,6.020562517539417
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(O)CC(C)C[NH+](C)C(C)C(O)C1(C)O,5.929037853134104,5.984555180983935
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,5.530272864835451,6.166660884943307
CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(C(C)=O)c1,5.225864719920689,5.356633000189713
CCCC(C)(COC(N)=O)COC(=O)NC(C)C,3.938402963653567,
CCCC(C)(COC(N)=O)COC(N)=O,4.338954252377607,4.338954252377607
CCCC(C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O,4.354646170068372,4.763581563041872
CCCC(C)C1(CC)C(=O)[N-]C(=S)[N-]C1=O,4.685455099217613,5.539327063539375
CCCC(CCC)C(=O)[O-],3.1275869125966853,4.2244969256047415
CCCC([NH2+]C(C)C(=O)[NH+]1C(C(=O)[O-])CC2CCCCC21)C(=O)OCC,6.39031087529724,6.788250883969278
CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,4.305833704066802,
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)[NH+](C)C1,5.23043870256436,6.452287452180717
CCCC1OC2CC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,8.301029995663981,9.195519810894009
CCCC=c1ncc(=CC(Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1,5.360726427154649,7.130277505776375
CCCCC(=O)[NH+](Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)[O-])C(C)C,4.953500257518825,6.351440266190862
CCCCC1=[NH+]C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,5.27026352925798,6.27026352925798
CCCCCC(=O)OC1(C(C)=O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC21C,7.346787486224656,
CCCCCCCCCCCCCCCC(=O)OCCC1CC[NH+](CCCN2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](C)C)cc32)CC1,7.075601700944552,
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,3.7651148249601136,
CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,,6.978087479310966
CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)C[NH+]5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)C5CC(O)C[NH+]5C(=O)C(C(C)O)NC4=O)cc3)no2)cc1,5.010481194079035,7.648753358061442
CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)C[NH+]5C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c5ccc(O)cc5)NC(=O)C5CC(O)C[NH+]5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1,5.237456145371107,6.033336162715183
CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21,6.798609216332697,8.09963921199668
CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C,5.159025491224905,6.410837464218704
CCCC[NH2+]C(=O)[N-]S(=O)(=O)c1ccc(C)cc1,3.4319263739116432,4.732956369575625
CCCCc1c(O)n(-c2ccc(O)cc2)n(-c2ccccc2)c1=O,3.511054069468213,5.511054069468213
CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O,3.4890862041023505,5.146663523280144
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,6.20679815074876,8.20679815074876
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1,5.411835116461491,9.110805120797552
CCCSc1ccc2[nH]c(=NC(=O)OC)[nH]c2c1,5.247711465746899,6.587795265677049
CCC[NH+](CC)C(CC)C(=O)Nc1c(C)cccc1C,5.265478203580642,
CCC[NH+](CCC)CCc1cccc2[nH]c(O)cc12,7.637456372280504,7.85930512189686
CCC[NH+](CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1,3.488562261122551,4.374618908815714
CCC[NH2+]C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1,3.265996370495079,4.663936379167117
CCC[NH2+]C(C)C(=O)Nc1c(C)csc1C(=O)OC,5.152869054217012,5.490111222535439
CCC[NH2+]C(C)C(=O)Nc1ccccc1C,6.1969258872346105,6.339593390803342
CCC[NH2+]C1CCc2[nH]c(=N)sc2C1,7.4798631130230975,7.550444187308805
CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1,5.232297121390443,6.573595578124688
CCCc1c(O)n2c(N(C)C)nc3ccc(C)cc3n2c1=O,3.523399586216524,5.921339594888561
CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12,7.171843419579578,8.130450734421354
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1,6.017944013912881,8.215170288620891
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)[NH+]4CC[NH+](C)CC4)ccc3OCC)nc12,5.977348578701278,7.350495164034553
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,6.484783701256938,6.882723709928976
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,2.987129767659897,4.443061723309621
CCOC(=O)C(CCc1ccccc1)[NH2+]C(C)C(=O)[NH+]1C(C(=O)[O-])CC2CCCC21,7.0175758683910745,7.582209361778413
CCOC(=O)C(CCc1ccccc1)[NH2+]C(C)C(=O)[NH+]1CCCC1C(=O)[O-],6.575707301476683,6.876737297140664
CCOC(=O)C(CCc1ccccc1)[NH2+]C1CCC[NH+]2CCCC(C(=O)[O-])[NH+]2C1=O,6.66642437251876,
CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1,5.490204369460385,5.866955079062485
CCOC(=O)C1(c2ccccc2)CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1,7.655714549618709,
CCOC(=O)C1(c2ccccc2)CC[NH+](CCc2ccc(N)cc2)CC1,5.848164475470673,
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl,7.667561540084395,10.111259039317108
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,6.857778625427297,8.556748629763316
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C,7.880384800590303,
CCOC(=O)C1=C(COCC[NH3+])N=C(C)C(C(=O)OC)C1c1ccccc1Cl,7.4355046088915,9.354517561980613
CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C([NH3+])C1,6.41735702157063,6.653929028007693
CCOC(=O)N=c1c[n+]([NH+]2CCOCC2)[nH]o1,7.384245857819978,7.384245857819978
CCOC(=O)[NH+]1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,7.282044028292661,8.98101403262868
CCOC(=O)c1cncn1C(C)c1ccccc1,5.688935685176481,6.327207849158888
CCOC(=O)c1ncn2c1C[NH+](C)C(=O)c1cc(F)ccc1-2,6.481858091100589,6.718430097537652
CCOC(=O)n1ccn(C)c1=S,4.738594045927539,
CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,6.797495584095069,
CCON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CSC12)c1nc(=N[P](=O)(=O)O)s[nH]1,4.55674672691449,4.653656739922546
CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)[O-],6.944751430623434,8.768660171567756
CCOc1ccc(Cc2cc(C34OCC(CO)(O3)C(O)C(O)C4O)ccc2Cl)cc1,5.949998797316234,9.143818823332348
CCOc1ccc(NC(C)=O)cc1,3.952356477323791,4.203935854856223
CCOc1ccccc1OC(c1ccccc1)C1C[NH2+]CCO1,5.952030947782296,7.673277346829466
CCOc1ccccc1OCC1C[NH2+]CCO1,4.472207751225396,
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,6.53053408010546,
CC[N+](C)(C)Cc1ccccc1Br,5.0056987530744905,
CC[N+](C)(C)c1cccc(O)c1,5.919705534549121,
CC[NH+](C)C(=O)Oc1cccc(C(C)[NH+](C)C)c1,7.097500252231686,7.319349001848043
CC[NH+](CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1,4.871928722174582,6.570898726510601
CC[NH+](CC)C(=O)C1(c2ccccc2)CC1C[NH3+],6.149011138312543,6.209491885693925
CC[NH+](CC)C(=O)Nc1ccc(OCC(O)C[NH2+]C(C)(C)C)c(C(C)=O)c1,5.579211780231499,
CC[NH+](CC)C(=O)[NH+]1CC[NH+](C)CC1,5.299507298700488,
CC[NH+](CC)C(=S)SSC(=S)[NH+](CC)CC,5.870037937041391,
CC[NH+](CC)C(C)C(=O)c1ccccc1,6.011358953706611,
CC[NH+](CC)CC(=O)Nc1c(C)cccc1C,6.871535871796601,7.353021931918713
CC[NH+](CC)CC=NC(=O)c1c(C)[nH]c(Cc2c(O)[nH]c3ccc(F)cc23)c1C,7.213016702385597,
CC[NH+](CC)CCCC(C)N=c1cc[nH]c2cc(Cl)ccc12,6.033695376286286,6.4002269207067
CC[NH+](CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,6.58870858341341,8.057229666371153
CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,6.300740369456579,6.522589119072936
CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,4.292496048761037,4.368216762699155
CC[NH+](CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,6.490646620997555,
CC[NH+](CC)CCOC(=O)c1ccc(N)cc1,4.197390841133298,4.224262987533599
CC[NH+](CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,6.267784264422135,
CC[NH+](CC)Cc1cc(N=c2cc[nH]c3cc(Cl)ccc23)ccc1O,5.776701428063272,
CC[NH+](CCO)CCCC(C)N=c1cc[nH]c2cc(Cl)ccc12,5.924124153185825,6.168249297513333
CC[NH+]1CC(CC[NH+]2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,4.87911882708307,
CC[NH+]1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC,5.2372630954953685,6.033143112839444
CC[NH+]1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,5.965542697671927,6.041263411610045
CC[NH+]1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,5.533301678061803,5.598803226818235
CC[NH+]1CC[NH+](C(=O)NC(C(=O)NC2C(=O)[NH+]3C(C(=O)[O-])=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O,3.4120773256288617,4.508987338636918
CC[NH+]1CC[NH+](C(=O)NC(C(=O)NC2C(=O)[NH+]3C2SC(C)(C)C3C(=O)[O-])c2ccccc2)C(=O)C1=O,3.86886266417932,4.169892659843301
CC[NH2+]C(C)Cc1cccc(C(F)(F)F)c1,6.236464268755288,6.766405335381429
CC[NH2+]C1CC([NH3+])C(OC2OC(C[NH3+])=CCC2[NH3+])C(O)C1OC1OCC(C)(O)C([NH2+]C)C1O,4.598051468295839,4.598051468295839
CC[NH2+]CC(O)c1cccc(O)c1,6.480102803123504,6.593612077951023
CCc1[nH]c(=N)[nH]c(=N)c1-c1ccc(Cl)cc1,5.219619449979454,6.241895844690607
CCc1c(C)[nH]c2c1C(=O)C(C[NH+]1CCOCC1)CC2,5.742536608158096,
CCc1c(C)cn(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)[NH2+]C3CCC(C)CC3)cc2)c1O,6.200795620572967,8.501825616236948
CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl,5.658461139151067,
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)[O-])OCC3,4.1573963193232295,6.203153809883898
CCc1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,6.194995083439113,8.194995083439112
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,4.627458031959776,
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,4.7447622370655775,4.869700973673878
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,4.805283316618867,5.69133996431203
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21,4.903524064471262,5.000434077479318
CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21,3.888815768103955,4.985725781112011
CCn1nc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3,4.242574553997795,
CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c(O)c3c(cc12)CC1C([NH+](C)C)C(=O)C(C(N)=O)C(=O)C1(O)C3O,5.968305013702771,6.66727501803879
CN(C)c1ccc(O)c2c1CC1CC3C([NH+](C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O,5.882220862052705,8.183250857716686
CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1,6.076081896715853,8.77505190105187
CN(Cc1cnc2[nH]c(=N)[nH]c(=N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,3.300991771404322,3.732790047337327
CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,5.523963126572557,7.018813148252651
CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,7.127351044813643,8.048169798766018
CN1C(=O)C=NC(=C2CCCCC2)c2cc(Cl)ccc21,5.460567112061002,
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,6.00108438129222,
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,5.0565237240791,6.694795888061508
CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,7.319855273667932,8.089406352289657
CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,5.432584505425221,
CN1c2ccccc2C(=O)N(CC[NH+](C)C)c2ccccc21,5.77142578447901,
CNC(=O)Oc1ccc2c(c1)C1(C)CC[NH+](C)C1[NH+]2C,7.740915076481283,7.934735102497395
CNC(NCc1ccccc1)=[NH+]C,5.549616239519085,
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1,6.826683684350801,6.981585644336544
CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1,6.692273942255493,6.77319584987942
COC(=O)C(c1ccccc1)C1CCCC[NH2+]1,6.797993810474169,6.863524721307713
COC(=O)C(c1ccccc1Cl)[NH+]1CCc2sccc2C1,7.729475274858498,9.504165993132636
COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc2nonc12,7.569830205803096,8.967770214475133
COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],6.363411393556656,7.761351402228694
COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],8.589301583918802,11.11218032919914
COC(=O)C1=C(C)N=C(C)C(C(=O)OCC[NH+](C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,6.680815782365699,8.680815782365698
COC(=O)C1C(O)CCC2C[NH+]3CCc4c([nH]c5ccccc45)C3CC21,6.072433725968388,6.771403730304407
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C,6.00483706093831,7.050594551498985
COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1,5.169351090492418,5.398499078850274
COC(=O)N=c1[nH]c2ccc(C(=O)c3ccccc3)cc2[nH]1,6.470263446965078,7.535764995721511
COC(=O)NC(C(=O)[N-]N(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C,5.433135678965742,5.593657631591544
COC(=O)NC(C(=O)[NH+]1CC2(CC2)CC1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c(C6C7CCC(C7)[NH+]6C(=O)C(NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C,7.0851281824599495,
COC(=O)NC(C(=O)[NH+]1CCCC1C(=O)Nc1ccc(C2CCC(c3ccc(NC(=O)C4CCC[NH+]4C(=O)C(NC(=O)OC)C(C)C)cc3)[NH+]2c2ccc(C(C)(C)C)cc2)cc1)C(C)C,8.195525810973692,11.195525810973692
COC1(NC(=O)Cc2cccs2)C(=O)[NH+]2C(C(=O)[O-])=C(COC(N)=O)CSC21,3.454804222366308,3.591481362245852
COC1([NH2+]C(O)=c2sc(=C(C(N)=O)C(=O)[O-])s2)C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21,3.805900910458565,4.629809651402884
COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CC[NH+]1CC1CC1)C2O5,6.669920938681443,8.06786094735348
COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,5.719734782108048,
COC1=NC(C)=[NH+]C(Cl)C1N=c1[nH]cc[nH]1,7.781180720937262,7.812697772383326
COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC([NH+](C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C([NH+](C)C)C1O,5.448737229444391,6.033763881473573
COC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(c7coc(O)c7)CCC65O)C4)OC3C)OC2C)OC1C,8.997266215879751,
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(=C[NH2+][NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)=NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,4.915373449569812,5.718092891444193
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(=C[NH2+][NH+]5CC[NH+](C6CCCC6)CC5)c(O)c4c3C2=O)=NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,4.616683540171753,6.139562285452084
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CC[NH+](CC(C)C)CC2)N=5)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,6.607747378985994,7.145349381087038
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,8.740025725194991,
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)[NH+]2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)=CC(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,7.483915211666408,
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)[NH+]2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=O)C(C)=CC(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,7.835346260061896,
COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,6.59110827446225,
COC=C1CSC2C(=NC(=O)C([NH2+]OC)c3csc(=N)[nH]3)C(=O)[NH+]2C1C(=O)OC(C)OC(=O)OC(C)C,4.901232513644341,
COCC(=O)OC1(CC[NH+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C,6.218045093586206,8.218045093586207
COCC(NC(C)=O)C(=O)NCc1ccccc1,4.398460849608223,4.469041923893931
COCCCCC(=NOCC[NH3+])c1ccc(C(F)(F)F)cc1,6.141163375923651,6.84013338025967
COCCCOc1cc(CC(CC([NH3+])C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,7.2292070910812125,7.531977748321496
COCCCOc1ccnc(C[S+](O)c2nc3ccccc3[nH]2)c1C,5.777487237563911,7.209285513496916
COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,6.9226735678585545,8.71855358520263
COCCc1ccc(OCC(O)C[NH2+]C(C)C)cc1,5.7281426717186905,5.781199401020865
COCc1c(-c2ccc(F)cc2)c(=CCC(O)CC(O)CC(=O)[O-])c(C(C)C)nc1=C(C)C,7.251657759225297,9.251657759225296
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(=N)[nH]1,5.224708007816795,
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(=N)[nH]1,3.8115044519784873,4.033353201594844
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(COC(N)=O)CSC12)c1ccco1,3.6149279172630906,4.058625416495803
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[nH]n3C)CSC12)c1csc(=N)[nH]1,3.8689107710099457,4.868910771009944
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CSC12)c1csc(=N)[nH]1,3.164858246962555,3.909585741859249
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12)c1csc(=N)[nH]1,3.407875072557657,3.916513378723385
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CSC12)c1csc(=N)[nH]1,3.477636673447585,3.585542070757105
CON=C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=CCSC12)c1csc(=N)[nH]1,3.3795434531896733,3.522210956758405
COP(=O)(OC)C(O)C(Cl)(Cl)Cl,4.854373525987667,
COc1c(CC=C(C)CCC(=O)[O-])c(O)c2c(O)occ2c1C,4.179275310312801,5.975155327656878
COc1c(N2CC3CCC[NH2+]C3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,4.9908367872508,5.2126855368671565
COc1c(N2CC[NH2+]C(C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,5.043015351243072,5.139925364251129
COc1c(O)c(C)c(C=CCCCCCCCCO)c(O)c1OC,6.2284516907144,
COc1c2occc2cc2ccc(=O)oc12,6.033805605862375,7.112639555224636
COc1cc(C(=O)NCc2ccc(OCC[NH+](C)C)cc2)cc(OC)c1OC,5.288316310166291,
COc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,6.0941389471453,8.0941389471453
COc1cc(C(C)=O)ccc1OCCC[NH+]1CCC(c2noc3cc(F)ccc23)CC1,7.629908852629606,
COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)[O-])c(C)c1C,6.814833364847876,
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,4.623662707356204,5.54448146130858
COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,6.5379197893658425,6.813643919765054
COc1cc(Cc2c[nH]c(=N)[nH]c2=N)cc(OC)c1OC,4.674001839417083,4.975031835081064
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CCCOc2ccc(F)cc2)CC1OC,,8.364013888199167
COc1cc(NS(C)(=O)=O)ccc1N=c1c2ccccc2[nH]c2ccccc12,4.854548935812951,6.3921509379139945
COc1cc([NH2+]C(C)CCC[NH3+])c2ncccc2c1,6.112856256665623,6.507120362788876
COc1cc2[nH]c(N(C)CCCNC(=O)C3CCCO3)nc(=N)c2cc1OC,7.024615040841249,7.878487005163012
COc1cc2[nH]c(N3CC[NH+](C(=O)C4CCCO4)CC3)nc(=N)c2cc1OC,6.685114469046539,7.782024482054596
COc1cc2[nH]c(N3CC[NH+](C(=O)C4COc5ccccc5O4)CC3)nc(=N)c2cc1OC,6.478547257316939,8.248098335938666
COc1cc2[nH]c(N3CC[NH+](C(=O)c4ccco4)CC3)nc(=N)c2cc1OC,7.282633440181617,8.504482189797974
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,8.203511544375015,8.418181709364248
COc1cc2c(cc1OC)C(=O)C(CC1CC[NH+](Cc3ccccc3)CC1)C2,6.704150516839799,7.682547800811558
COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3[NH+](C)CC2)CC[N+]1(C)C,5.006993436042991,5.243565442480054
COc1ccc(C(=O)Nc2ccccc2CCC2CCCC[NH+]2C)cc1,,6.671620396561262
COc1ccc(C(C[NH+](C)C)C2(O)CCCCC2)cc1,5.841062121020484,5.977739260900028
COc1ccc(C2Sc3ccccc3N(CC[NH+](C)C)C(=O)C2OC(C)=O)cc1,6.219615957729309,6.913640169325252
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC,5.269120500975137,5.553117157340338
COc1ccc(CC[NH+](C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,6.055578993288119,7.055578993288119
COc1ccc(CC[NH+]2CCC(N=c3[nH]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,6.962445105632598,8.807342738932093
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,5.229669046180963,6.366346186060508
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)[NH2+]C2CCCCC2)cc1,6.392705744556959,8.07048644982304
COc1ccc2[nH]c([S+](O)Cc3ncc(C)c(OC)c3C)nc2c1,5.713571017363232,7.014601013027213
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,6.366011817361287,6.774947210334787
COc1ccc2c(c1)C13CCCCC1C(C2)[NH+](C)CC3,6.831549851995756,6.945059126823274
COc1ccc2c(c1)N(CC(C)C[NH+](C)C)c1ccccc1S2,6.215478936362535,7.684000019320281
COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1,5.252598202486015,7.252598202486015
COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CC[NH+]1C,6.0143419961102245,
COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)[NH+](C)CCC314,6.49882037810471,6.7584576886104655
COc1ccc2c3c1OC1C(=O)CCC4C(C2)[NH+](C)CCC314,6.777238273009532,
COc1ccc2c3c1OC1C(O)C=CC4C(C2)[NH+](C)CCC341,6.078268268673513,6.233170228659256
COc1ccc2c3c1OC1C(O)CCC4C(C2)[NH+](C)CCC341,6.081188829827919,
COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](C)C2,6.680275064603567,6.7638211160536414
COc1ccc2cc(C(C)C(=O)[O-])ccc2c1,3.362218500326052,5.45912851333411
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)C3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3,6.2127401123453705,6.399826755702515
COc1ccc2cccc(CCNC(C)=O)c2c1,5.909038704007994,
COc1cccc(C2(O)CCCCC2C[NH+](C)C)c1,5.119552797667117,5.216462810675173
COc1cccc2c(O)c3c(O)c4c(c(O)c3c(O)c12)=C(OC1CC([NH3+])C(O)C(C)O1)CC(O)(C(=O)CO)C=4,7.235223519857252,7.812674499850123
COc1ccccc1OCC(O)CO,5.151019436123031,
COc1ccccc1OCC(O)COC(N)=O,3.683479315462896,
COc1ccccc1OCC[NH2+]CC(O)COc1cccc2[nH]c3ccccc3c12,6.1319179271825766,7.830887931518595
COc1ccnc(C[S+](O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,4.976742010598902,6.675712014934921
COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CC[NH+](C)C)c1cccc2ccccc12,5.662632764875266,
CS(=O)(=O)CC[NH2+]Cc1ccc(-c2ccc3[nH]cnc(=Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,6.044069150468914,8.629095802498089
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,4.676074254604531,5.935711565110285
CS(=O)(=O)OCCCCOS(C)(=O)=O,5.437239534785721,5.437239534785721
CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,4.792934218590548,5.3158129638708855
CSc1ccc2c(c1)N(CCC1CCCC[NH+]1C)c1ccccc1S2,5.471983683131289,6.22657927670939
C[N+](C)(C)CCOC(N)=O,7.16790781000148,
C[N+]1(C)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12,10.389741807516682,10.673738463881882
C[NH+](C)C(=O)Oc1cccc([N+](C)(C)C)c1,7.348888723071438,
C[NH+](C)C([NH3+])=NC(N)=[NH2+],4.997218307270751,4.997218307270751
C[NH+](C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12,4.680235768364048,4.964232424729248
C[NH+](C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12,4.880657272839923,4.9885626701494425
C[NH+](C)CC(c1ccc(O)cc1)C1(O)CCCCC1,5.818522802003136,5.973424761988879
C[NH+](C)CCC(c1ccc(Br)cc1)c1ccccn1,7.3280396468797715,
C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1,,8.057991946977687
C[NH+](C)CCC(c1ccccc1)c1ccccn1,5.949480362305678,
C[NH+](C)CCC=C1c2ccccc2C=Cc2ccccc21,6.837903944592942,7.943587881908503
C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21,5.966000857628784,7.18784960724514
C[NH+](C)CCC=C1c2ccccc2COc2ccccc21,6.446195313014636,7.110698297493689
C[NH+](C)CCC=C1c2ccccc2CSc2ccccc21,6.4704839943156855,
C[NH+](C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,6.022387125686438,
C[NH+](C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,6.538839509464034,7.168658164716912
C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,5.896057499785908,7.323185897585428
C[NH+](C)CCCN1c2ccccc2CCc2ccccc21,6.146778989307833,7.146778989307833
C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,6.547072869887322,
C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,5.804643657436484,7.327522402716821
C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,5.851915409967919,6.810522724809694
C[NH+](C)CCCN1c2ccccc2Sc2cccnc21,7.455484401803545,
C[NH+](C)CCN(Cc1cccs1)c1ccccn1,6.417288968753737,
C[NH+](C)CCOC(C)(c1ccccc1)c1ccccn1,6.130944568044679,
C[NH+](C)CCOC(c1ccc(Cl)cc1)c1ccccn1,6.861519476129007,
C[NH+](C)CCOC(c1ccccc1)c1ccccc1,6.407152869670635,7.128399268717806
C[NH+](C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,6.3448767362775325,
C[NH+](C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,7.458426314987211,7.583365051595511
C[NH+](C)CCc1c[nH]c2ccc(CS(=O)(=O)[NH+]3CCCC3)cc12,6.680555648672563,6.90240439828892
C[NH+](C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,6.430316979881974,6.495818528638406
C[NH+](C)CCn1nnnc1SC=C1CSC2C(NC(=O)Cc3csc(=N)[nH]3)C(=O)[NH+]2C1C(=O)[O-],3.54459714756888,3.845627143232861
C[NH+](CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,4.987427903514197,
C[NH+](CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,7.622182926782751,
C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,,8.795880017344075
C[NH+](c1nc(=O)cc[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,5.73289612480889,8.060480747381382
C[NH+]1C(=O)CC(C)(c2ccccc2)C1=O,3.705949194910296,
C[NH+]1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,4.291210227241557,
C[NH+]1C(=O)OC(C)(C)C1=O,3.553701021549961,
C[NH+]1C(C(=O)N=c2cccc[nH]2)C(=O)c2ccccc2S1(=O)=O,4.7421357245434725,6.897037684529214
C[NH+]1C(C(=O)N=c2cccc[nH]2)C(=O)c2sc(Cl)cc2S1(=O)=O,5.667254439618887,
C[NH+]1C(C(=O)N=c2cccc[nH]2)C(=O)c2sccc2S1(=O)=O,4.528119333893047,6.598700408178754
C[NH+]1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,8.481958315657971,
C[NH+]1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,7.063513495616834,7.278183660606067
C[NH+]1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,6.754898501220181,8.030622631619392
C[NH+]1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,6.232487866352987,
C[NH+]1CC(=O)[NH+]2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,5.909165862579497,
C[NH+]1CC(C(=O)NC2(C)OC3(O)C4CCC[NH+]4C(=O)C(Cc4ccccc4)[NH+]3C2=O)=CC2c3cccc4[nH]cc(c34)CC21,9.141427374964096,10.840397379300116
C[NH+]1CC(C(=O)NC2(C)OC3(O)C4CCC[NH+]4C(=O)C(Cc4ccccc4)[NH+]3C2=O)CC2c3cccc4[nH]cc(c34)CC21,7.766182252874969,8.92108421286071
C[NH+]1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,7.757046630481726,9.058076626145708
C[NH+]1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,6.759531870350376,
C[NH+]1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,7.888502425995464,
C[NH+]1CCC23CCCCC2C1Cc1ccc(O)cc13,7.109544800878346,7.331393550494703
C[NH+]1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5,7.279271397850605,7.344772946607037
C[NH+]1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,6.455362656906286,6.642449300263431
C[NH+]1CCC23c4c5ccc(OCC[NH+]6CCOCC6)c4OC2C(O)C=CC3C1C5,6.29939833006815,
C[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,7.581961030166877,8.351512108788603
C[NH+]1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,,8.522878745280337
C[NH+]1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,6.220937664448643,7.044846405392962
C[NH+]1CCCC1c1cccnc1,6.733036682933579,6.755313077644732
C[NH+]1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)O)cc21,5.587250615856558,6.701889395825045
C[NH+]1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1,5.970253869594787,7.229891180100543
C[NH+]1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1,6.515622197796337,
C[NH+]1CCOC(c2ccccc2)c2ccccc2C1,6.40372090862669,
C[NH+]1CC[NH+](C(=O)Oc2c3nccnc3c(O)n2-c2ccc(Cl)cn2)CC1,6.77050396745347,7.589748595930788
C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,6.027577909174826,
C[NH+]1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,5.892601602185939,6.011959475781655
C[NH+]1CC[NH+](CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)[NH+](C)C)cc32)CC1,7.500902660942494,
C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,6.91116826614251,9.002683247263858
C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,6.873843533223436,7.131118401918737
C[NH+]1CC[NH+]2c3ccccc3Cc3ccccc3C2C1,6.577114131019966,6.929242365713734
C[NH+]1CC[NH+]2c3ncccc3Cc3ccccc3C2C1,5.946714203791763,6.770622944736083
C[NH+]1CCc2nc(C(=O)NC3CC(C(=O)[NH+](C)C)CCC3NC(=O)C(=O)N=c3ccc(Cl)c[nH]3)sc2C1,6.196010603554849,6.49704059921883
C[NH+]1Cc2c(N)cccc2C(c2ccccc2)C1,6.377178712990244,6.775118721662282
C[NH+]=C(C[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1,5.497496350585415,5.519772745296567
C[NH+]=C(C[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,5.520444228294238,5.707530871651382
C[NH+]=C(NC#N)NCCSCc1[nH]cnc1C,4.857751348933295,4.9573842202768255
C[NH+]=C1C=[N+](O)C(c2ccccc2)c2cc(Cl)ccc2N1,4.99965242536608,6.318411187990492
C[NH2+]C(C)C(O)c1ccccc1,5.616055194976587,
C[NH2+]C(C)Cc1ccccc1,6.173885240368792,6.244466314654499
C[NH2+]C(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)Nc3c(O)[nH]c(c(O)[nH]c(=C(O)O)c4cc(O)cc(O)c4c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)([NH3+])C(O)C(C)O2)Oc2ccc(cc2Cl)C1O,4.453579126272253,4.661187436773999
C[NH2+]C1(c2ccccc2Cl)CCCCC1=O,4.5979327399787175,4.9258348820430005
C[NH2+]C1C(OC2C(OC3C(O)C(O)C([NH+]=C(N)N)C(O)C3[NH+]=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O,4.162549471792988,4.349636115150132
C[NH2+]C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,6.088121907424712,8.088121907424712
C[NH2+]C1CCc2[nH]c3ccc(C(N)=O)cc3c2C1,7.483069971735713,7.55365104602142
C[NH2+]CC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1,5.871464039774844,
C[NH2+]CC(O)c1cccc(O)c1,6.22326224687663,
C[NH2+]CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,5.791452037240531,7.080488918245256
C[NH2+]CCC(Oc1cccc2ccccc12)c1cccs1,6.3941889232411695,7.740976409465826
C[NH2+]CCC(Oc1ccccc1C)c1ccccc1,5.407152869670635,7.106122874006655
C[NH2+]CCC=C1c2ccccc2CCc2ccccc21,6.244491534275417,7.165310288227793
C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12,6.32917876004161,7.249997513993985
C[NH2+]CCCC1c2ccccc2C=Cc2ccccc21,5.943461538611436,
C[NH2+]CCCN1c2ccccc2CCc2ccccc21,6.027577909174826,6.8542459288061774
C[n+]1c(N)c(NC(=O)NCC[NH3+])cn1C=C1CSC2C(=NC(=O)C([NH2+]OC(C)(C)C(=O)[O-])c3nc(=N)s[nH]3)C(=O)[NH+]2C1C(=O)[O-],4.060502461562627,4.152017442683977
C[n+]1cccc(OC(=O)[NH+](C)C)c1,5.957176130404847,5.957176130404847
Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,5.926795029613981,7.382726985263705
Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(C=CC(O)=NO)cc1,6.718966632752272,7.718966632752272
Cc1[nH]oc(=NS(=O)(=O)c2ccc(N)cc2)c1C,3.4270152059079915,4.52938811461755
Cc1c(C(=O)[N-]N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,6.3979400086720375,9.69897000433602
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2,5.200659450546418,8.246416941107283
Cc1c(F)c(N2CC[NH2+]C(C)C2)cc2c1c(=O)c(C(=O)[O-])cn2C1CC1,,5.702786804010358
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,4.063145637106638,
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,3.111730867947717,4.731519626236111
Cc1c([NH+](C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C,4.493262818588258,
Cc1c[nH]c(=NC(=O)C2C(=O)c3ccccc3S(=O)(=O)[NH+]2C)s1,5.33496075064639,8.079688245543068
Cc1cc(-c2ccccc2)n[nH]c1=NCC[NH+]1CCOCC1,6.474784264452135,
Cc1cc(=NC(=O)C2C(=O)c3ccccc3S(=O)(=O)[NH+]2C)[nH]o1,4.349394100943868,5.805326056593592
Cc1cc(=NS(=O)(=O)c2ccc(N)cc2)[nH]o1,3.324419651470656,3.962691815453063
Cc1cc(=O)n(-c2ccccc2)[nH]1,5.221848749616356,5.272458742971444
Cc1cc(=O)n(-c2ccccc2)n1C,3.8767488335655207,3.9082658850115854
Cc1cc(C#N)cc(C)c1Oc1[nH]c(=Nc2ccc(C#N)cc2)[nH]c(=N)c1Br,5.61635031895674,8.315320323292752
Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1,4.862921100682098,6.686829841626417
Cc1cc2c(s1)=Nc1ccccc1NC=2[NH+]1CC[NH+](C)CC1,6.591676642141684,7.936977528082395
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)[NH+](C)C)cc1,6.311612604108045,7.408522617116102
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,4.998610449801047,6.090125430922398
Cc1ccc(C(=CC[NH+]2CCCC2)c2cccc(C=CC(=O)[O-])n2)cc1,6.69704242884166,
Cc1ccc(C(=CC[NH+]2CCCC2)c2ccccn2)cc1,6.791456717163181,6.981627756095294
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,4.658393026279124,7.336173731545204
Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1,3.5073329199754344,6.030211665255797
Cc1ccc(C)c(OCCCC(C)(C)C(=O)[O-])c1,4.00059023922363,6.301620234887611
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1N=c1nc(-c2cccnc2)cc[nH]1,5.392176805226999,6.69320680089098
Cc1cccc(C)c1NC(=O)C(C)[NH3+],4.283888937976056,4.344369685357438
Cc1cccc(C)c1NC(=O)C1CCCC[NH+]1C,4.789492575282965,5.312371320563304
Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,4.248978095892653,
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)[NH+]1CCCNC1=O,4.750466266579683,
Cc1cccc(C)c1OCC(C)[NH3+],4.952453396423033,5.390160531966559
Cc1cccc(Nc2ccccc2C(=O)[O-])c1C,4.081509327758223,
Cc1ccccc1-n1c(C)nc2ccccc2c1=O,4.921339594888561,
Cc1ccccc1C(OCC[NH+](C)C)c1ccccc1,5.896666021260918,5.993576034268974
Cc1ccccc1OCC(O)CO,4.260596042301909,
Cc1ccnc2c1NC(=O)c1cccnc1[NH+]2C1CC1,4.948249911719278,5.443099933399373
Cc1ccsc1C(=CCC[NH+]1CCCC(C(=O)[O-])C1)c1sccc1C,6.273649334723604,7.671589343395643
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,5.247653249541791,5.352783592796538
Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,4.937069897834832,
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)[NH2+]C3CCCCC3)cc2)cn1,5.47280518894825,7.217532683844944
Cc1nc(=Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)[nH]1,6.698970004336019,
Cc1nc2n(c(=O)c1CC[NH+]1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,7.312272586016282,8.291083286946344
Cc1nc2n(c(=O)c1CC[NH+]1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,6.8517576022459625,7.601337599937068
Cc1ncc(CO)c(CO)c1O,6.973076515520331,
Cc1ncc([N+](=O)[O-])n1CCO,4.27915976837257,4.299156396788824
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,7.304738561180298,9.061700512494005
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,6.239351588486558,6.80798782432757
Cc1ncsc1CCCl,4.509632570126513,4.953330069359226
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,5.494436123552265,5.575358031176191
Cc1nnc(C(C)C)n1C1CC2CCC(C1)[NH+]2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1,7.011722652572419,7.613782643900381
Cc1nnc(SC=C2CSC3C(NC(=O)Cn4cnnn4)C(=O)[NH+]3C2C(=O)[O-])s1,3.481461738950127,4.226189233846821
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,6.846182421306477,7.383784423407521
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,7.234542591311529,8.234542591311529
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)[NH+]2C1SC(C)(C)C2C(=O)[O-],4.195281426384329,5.676767486506442
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)[NH+]2C1SC(C)(C)C2C(=O)[O-],4.054881054862772,5.421412599283185
Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)[NH+]2C1SC(C)(C)C2C(=O)[O-],3.797440669986648,4.952342629972391
Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)[NH+]2C1SC(C)(C)C2C(=O)[O-],3.709957980021364,
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,3.632360868009838,
ClC(Cl)Cl,3.377961570219637,
Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,4.204187835867828,
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,5.6192394628353615,6.716149475843418
Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=[NH+]c1ccccc1O2,5.718487848797103,6.679073729620965
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,6.168423818103146,
Clc1ccc2c(c1)CCc1cccnc1C2=C1CC[NH2+]CC1,7.714371678038968,
Clc1ccc2nsnc2c1NC1=[NH+]CCN1,7.228263443669745,7.383165403655488
Clc1cccc(Cl)c1NC1=[NH+]CCN1,7.759856627340681,8.011668600334481
Clc1ccccc1C[NH+]1CCc2sccc2C1,5.120228332213779,6.576160287863504
Cn1c(=O)c2[nH]cnc2n(C)c1=O,3.954652482881901,4.169322647871134
Cn1c(=O)c2c(ncn2C)n(C)c1=O,4.288226861737593,4.482046887753706
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,4.104230965930801,
Cn1c(O)cc(-c2ccccc2)c1O,3.975914090049001,
Cn1cc[nH]c1=S,4.659611992382495,4.751073360210536
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12,7.069990879448443,7.559848180045869
Cn1nc(C(=O)NC2CC3CCCC(C2)[NH+]3C)c2ccccc21,7.2642899066810624,7.720221862330786
Cn1nnnc1SC=C1CSC2C(NC(=O)C(O)c3ccccc3)C(=O)[NH+]2C1C(=O)[O-],3.4890298680688168,4.091089859396779
FCOC(C(F)(F)F)C(F)(F)F,3.1740337573502084,
Fc1ccc(C(c2ccc(F)cc2)[NH+]2CC[NH+](CC=Cc3ccccc3)CC2)cc1,6.30588853028431,
Fc1ccc(C2CC[NH2+]CC2COc2ccc3c(c2)OCO3)cc1,6.986205122758719,8.208053872375075
Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21,6.411395206355283,
N#CC1CC2CC2[NH+]1C(=O)C([NH3+])C12CC3CC(CC(O)(C3)C1)C2,5.775433555366883,5.775433555366883
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,6.939302159646388,7.326518302926653
N#Cc1ccc2c(c1)N(CCC[NH+]1CCC(O)CC1)c1ccccc1S2,7.0857661265742165,
N=c1[nH]c(=NC2CC2)c2ncn(C3C=CC(CO)C3)c2[nH]1,5.003563680576211,5.304593676240192
N=c1[nH]c(=O)c2ncn(CCC(CO)CO)c2[nH]1,4.917845176056471,4.99356588999459
N=c1[nH]c(=O)c2ncn(COC(CO)CO)c2[nH]1,4.707961716139108,4.7123265215415575
N=c1[nH]c(=O)c2ncn(COCCO)c2[nH]1,4.2651821653016135,4.335763239587321
N=c1[nH]c(C(CCC(=O)[O-])C(=O)N=C2C(=O)[NH+]3C(C(=O)[O-])=CCSC23)cs1,4.370201048929844,
N=c1[nH]c(CC(=O)Nc2ccc(CC[NH2+]CC(O)c3ccccc3)cc2)cs1,5.707844078705373,6.245446080806417
N=c1[nH]c(Cl)nc2c1ncn2C1CC(O)C(CO)O1,6.677743788666142,6.7801166973757
N=c1[nH]c(N2CCCCC2)cc(N)[n+]1O,6.019635471001316,6.019635471001316
N=c1[nH]c(O)c(-c2ccccc2)o1,4.40085856563594,
N=c1[nH]c2ccc(OC(F)(F)F)cc2s1,5.6706168864003255,7.134690145004755
N=c1c2c([nH]c3ccccc13)CCCC2,6.957746934517374,7.30453442074203
N=c1ccn(C2CCC(CO)O2)c(=O)[nH]1,6.324735038286018,6.34246380524645
N=c1ccn(C2CSC(CO)O2)c(=O)[nH]1,5.112355021710246,5.139227168110547
N=c1ccn(C2OC(CO)C(O)C2(F)F)c(=O)[nH]1,4.698970004336019,4.698970004336019
N=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,5.68702927980295,5.747510027184331
N=c1ccn(CC(CO)OC[P](=O)(=O)O)c(=O)[nH]1,3.8124314031330138,3.8124314031330138
NC(=O)C[NH+]1CCCC1=O,3.453807410461226,
NC(=O)C[S+](O)C(c1ccccc1)c1ccccc1,4.959613711071044,
NC(=O)N1c2ccccc2C=Cc2ccccc21,4.29422733524797,4.859498793468212
NC(=O)N1c2ccccc2CC(=O)c2ccccc21,5.982966660701219,
NC(=O)N1c2ccccc2CC(O)c2ccccc21,4.958607314841775,
NC(=O)OCC(COC(N)=O)c1ccccc1,3.335621995249876,
NC(=O)c1cc[n+](C=C2CSC3C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])C(=O)[NH+]3C2C(=O)[O-])cc1,3.726368543943616,3.9860058544493695
NC(=O)c1cccc2cn(-c3ccc(C4CCC[NH2+]C4)cc3)nc12,5.698970004336019,6.494850021680094
NC(=O)c1cnccn1,3.427535499628536,
NC(=[NH2+])N=C([NH3+])[NH2+]CCc1ccccc1,6.312304324568706,
NC(=[NH2+])N=c1[nH]c(CSCCC(=[NH2+])NS(N)(=O)=O)cs1,6.227192306514037,6.302913020452155
NC(=[NH2+])NCC[NH+]1CCCCCCC1,7.297344614534694,
NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1,5.926514302691971,6.972271793252646
NS(=O)(=O)Cc1noc2ccccc12,3.724746782740476,4.236196066240031
NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,4.519499852859538,6.422589839851483
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,5.123364763694228,5.743153521982623
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)[NH2+]C(Cc1ccccc1)NS2(=O)=O,6.62471514276597,
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,5.172821774490834,5.628691692502869
NS(=O)(=O)c1cc2c(cc1Cl)[NH+]=CNS2(=O)=O,4.692744132896572,5.444770866534766
NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,4.559861757586111,
N[N-]C(=O)c1ccncc1,4.416178400975617,4.416178400975617
N[NH2+]CCc1ccccc1,6.532117116248804,
Nc1ccc(C(=O)[O-])cc1,2.3590128947457125,
Nc1ccc(O)c(C(=O)[O-])c1,5.185088642757919,5.594024035731421
O=C(C1CCCCC1)[NH+]1CC(=O)[NH+]2CCc3ccccc3C2C1,6.193694931190805,
O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I,2.9776321652459994,
O=C(CCC[NH+]1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,6.8801731073077965,
O=C(CCC[NH+]1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,7.322550059778014,
O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,7.274007668293007,8.370917681301062
O=C(CCC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,7.58143761923139,
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,4.111437271938078,4.579958354895823
O=C(NC1CC[NH+](CCc2c[nH]c3ccccc23)CC1)c1ccccc1,6.540904815317018,7.364813556261336
O=C(NCC1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,5.714277356187775,6.0562626486444175
O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)cc1,4.952211058108669,5.065720332936187
O=C(NCC[NH2+]CC(O)COc1ccc(O)cc1)[NH+]1CCOCC1,6.530699041844945,6.5439273075787
O=C([O-])CCC(=O)c1ccc(-c2ccccc2)cc1,3.627160952374776,5.451069693319095
O=C([O-])CCCO,2.9383112004296503,
O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1,5.483187761998763,7.483187761998763
O=C([O-])COCC[NH+]1CC[NH+](C(c2ccccc2)c2ccc(Cl)cc2)CC1,6.112716688427797,7.251811972993799
O=C([O-])Cc1ccc(-c2ccccc2)cc1,5.32684769891599,
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,5.427756610008283,7.728786605672264
O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O,3.09725730969342,5.8300855812904135
O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1,7.670589069893688,
O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)N=c3cccc[nH]3)cc2)ccc1O,3.755221289737405,4.196512719204239
O=C([O-])c1ccccc1O,3.607502190684919,4.9085321863489
O=C([O-])c1cccnc1,3.835020826206804,4.093396568702992
O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,4.918226983599154,5.073128943584897
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)[NH+]1CC[NH+](C(=O)C2CC2)CC1,5.222986445968608,5.84096940339374
O=C(c1ccc(F)cc1)C1CC[NH+](CCn2c(=O)[nH]c3ccccc3c2=O)CC1,5.898099610414565,7.157736920920321
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-],4.929878523656783,7.097369610950548
O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)[NH+]1c1ccc(F)cc1,7.436088402321897,8.180815897218592
O=C1C=NC(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,6.4491234131845605,7.335180060877724
O=C1C=NC(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,6.596212107141384,7.430374482451255
O=C1C=NC(c2ccccn2)c2cc(Br)ccc2N1,6.198876927243553,6.5554242507573655
O=C1CC2(CCCC2)CC(=O)[NH+]1CCCC[NH+]1CCN(c2ncccn2)CC1,7.983975656658212,8.597655082764167
O=C1CCC([NH+]2C(=O)c3ccccc3C2=O)C(=O)N1,4.508916708249116,4.906856716921154
O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CC[NH+]3CC2CC2)C1O5,6.834306233242975,6.936679141952534
O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,5.95268591405336,7.95268591405336
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,5.666531351484576,
O=C1NCC[NH+]1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,6.644389346939082,8.945419342603063
O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1,4.9270727542950565,7.254974896359339
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)NC1=O,5.28136672892635,6.679306737598387
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)NC1=O,6.108781440571449,7.154538931132125
O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1,4.792805057269524,5.6825521399161225
O=P1([NH+](CCCl)CCCl)[NH2+]CCCO1,4.018850229569951,4.079330976951333
O=S(=O)(Nc1ccccc1)c1cccc(C=CC(O)=NO)c1,3.9960744014724265,5.217923151088783
O=[N+]([O-])OC1COC2C(O)COC12,5.349893710983732,5.349893710983732
O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-],7.180106751251948,7.578046759923986
O=[P-](=O)(O)C([S+]=C1C=CC(=[Cl+])C=C1)[P-](=O)(=O)O,5.3271681435351805,6.3271681435351805
O=c1[nH]c(O)cn1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1,5.020167851449695,
O=c1[nH]c(O)cn1N=Cc1ccc([N+](=O)[O-])o1,4.6778988173026494,5.447449895924375
O=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,7.363198169015764,9.462180904926726
O=c1[nH]c2ccccc2n1CCC[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,6.6293280337945815,7.715514181410865
O=c1[nH]c2ccccc2n1CCC[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,6.6299801277337655,
O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,4.522878745280337,4.54515513999149
O=c1c(CC[S+](O)c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1,4.376458867861729,6.146009946483455
O=c1c(Cc2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12,4.0496056125949735,
O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,5.570391143779831,6.683900418607349
OC(CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1,5.659221763528412,
OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,6.4934162228671335,7.506644488600889
OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1,6.178214105280843,
OC(C[NH2+]CC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,6.306896597539367,8.005866601875384
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,4.310027379366219,4.360637372721307
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCC[NH2+]1,5.57785930100737,7.130576707055896
OCC(O)c1oc(O)c(O)c1O,4.069717417731807,4.654744069760989
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,5.460145380994345,6.723748878717701
OCCOCC[NH+]1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1,5.88481801235356,6.915189291933118
OCCOCC[NH+]1CC[NH+](C(c2ccccc2)c2ccc(Cl)cc2)CC1,6.573927024542379,7.661173720871056
OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,7.641007836530388,9.038947845202426
OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,8.226148623139983,9.381050583125726
Oc1c(C2=CCC(c3ccc(Cl)cc3)CC2)c(O)c2ccccc2c1O,4.7256275940364585,7.725627594036458
Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,5.796585006327789,
Oc1cc2cc(CC[NH+]3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1,6.31486747478503,9.235686228737409
Oc1ccc(C2C[NH2+]CCc3c2cc(O)c(O)c3Cl)cc1,6.707229419327294,7.628048173279669
Oc1ccc2c(c1)C13CCCCC1(O)C(C2)[NH+](CC1CCC1)CC3,8.214141524140969,8.983692602762694
Oc1ccc2c3c1OC1C(O)CCC4(O)C(C2)[NH+](CC2CCC2)CCC314,6.2521853057381565,6.553215301402138
[NH3+]C(C(=O)NC1C(=O)[NH+]2C(C(=O)[O-])=C(Cl)CSC12)c1ccccc1,2.6113810232000385,2.734586046999338
[NH3+]C(CC(=O)[NH+]1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,6.030152138478738,6.237760448980484
[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],6.744220315161033,
[NH3+]C(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-],5.308507499826347,6.162379464148109
[NH3+]C(Cc1ccc(O)c(O)c1)C(=O)[O-],4.993854891336049,5.113041299055258
[NH3+]C12CC3CC(CC(C3)C1)C2,5.179695383324506,5.661181443446619
[NH3+]CC(CC(=O)[O-])c1ccc(Cl)cc1,5.749939627441087,5.911090536703832
[NH3+]CC1(CC(=O)[O-])CCCCC1,3.7564839644426096,3.769712230176365
[NH3+]CC1CCC(C(=O)[O-])CC1,3.497510163364129,3.5107384290978843
[NH3+]CC1OC(OC2C([NH3+])CC([NH3+])C(OC3OC(CO)C(O)C([NH3+])C3O)C2O)C(O)C(O)C1O,4.287353772714747,4.291718578117196
[NH3+]CC1OC(OC2C([NH3+])CC([NH3+])C(OC3OC(CO)C(O)C([NH3+])C3O)C2O)C([NH3+])CC1O,4.953796850619404,4.953796850619404
[NH3+]CCC(=O)C(O)[NH2+]C1CC([NH3+])C(OC2OC(C[NH3+])C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C([NH3+])C1O,4.290487229498259,4.34600455734809
[NH3+]CCC(O)([P](=O)(=O)O)[P](=O)(=O)O,5.231318120921058,5.386220080906801
[NH3+]CCCC(O)([P](=O)(=O)O)[P](=O)(=O)O,5.973127853599698,6.630705172777493
[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)[NH+]1CCCC1C(=O)[O-],6.762892818532918,6.762892818532918
[NH3+]CCS,4.698970004336019,
c1ccc(C2CN3CCSC3=[NH+]2)cc1,5.459928512048968,
c1cnc2cc3c(cc2n1)C1C[NH2+]CC3C1,7.625867827976824,