path: root/cv/data/csv/MDD.csv

STRUCTURE_SMILES,LOGINV_MRDD_mmol
C(O)(=O)C(C)O,-0.045381747149067
C1=C(F)C(N)=NC(=O)N1,-0.0651903714461054
C1=C(N)C=C(O)C(C(O)=O)=C1,-0.115954455105178
NCC(O)=O,-0.124553254237223
NC(=O)CCC(N)C(O)=O,-0.136247519895237
OC(=O)CCCCCN,-0.183181571443461
C1(C)OC(C)OC(C)O1,-0.276847536852512
CCO,-0.336596870951958
NC(CCCN)(C(=O)O)C(F)F,-0.341583609802121
O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO,-0.364487565392854
O[C@@H]1[C@@](O)(CO)OC[C@@H](O)[C@H]1O,-0.364487613606041
NC(CO)(CO)CO,-0.393851611075259
C1([C@@H]([C@H]([C@@H](CO1)O)O)O)O,-0.443668859653666
NC(=N)NCCCC(N)C(O)=O,-0.457919460314467
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O,-0.660163851888689
O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,-0.739084338707884
OCC(O)CO,-1.03533509490669
C(O)(=O)CCC(O)=O,0.0722057672276584
C(=N)(N)N,0.0724006426064399
OC(=O)[C@@H](N)CS,0.083352740874967
n2([C@H]1[C@@H]([C@H](O)[C@H](O1)CO)O)nc(C(=O)N)nc2,0.0867240225215506
O=C2N1[C@]([C@@]([H])2NC([C@H]([C@](O)=O)C3=CSC=C3)=O)([H])SC(C)(C)[C@@H]1[C@@](O)=O,0.107693011865053
C1CNCCN1,0.111056849338614
O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c2ccccc2)[C@H]4SC3(C)C,0.111896332641818
CC(C)C[C@H](N)C(O)=O,0.117844186347149
[O-]C(C1=C(I)C(NC(C)=O)=C(I)C(NC(C)=O)=C1I)=O.[Na+],0.118540321710262
OC(C[C@@H](C(O)=O)N)=O,0.124186865265869
CCOC(=O)c1c(C)cc2c(c1C)C(=O)N\N=C2\CO,0.14033171259796
N[C@@H](CCCCN)C(O)=O,0.164910417401461
O=C(O)CC[C@H](N)C(O)=O,0.16769916872478
Oc1ccc(C[C@H](N)C(O)=O)cc1O,0.171028620933962
N[C@@H](C\C1=C\N=C/N1)C(O)=O,0.19076454404352
[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O,0.20400861482035
C1=CC=CC(CC(N)C(O)=O)=C1,0.217981492178637
OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO,0.245818786863858
O[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@H](CO)O1,0.253267959998488
O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1O,0.255648441367716
O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.255648441367716
O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O,0.255648489580903
Oc1ccc(C[C@H](N)C(O)=O)cc1,0.258130725503294
O=C2N1[C@]([C@@]([H])2NC(C(C(OC)=CC=C3)=C3OC)=O)([H])SC(C)(C)[C@@H]1[C@@](O)=O,0.279228208256834
OC(CC(=O)O)(CC(=O)O)C(=O)O,0.283580489776424
OC(=O)C(Cl)Cl,0.28626890510097
[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)(CNC)O,0.290510026004457
C3=CC=CC(C(=O)NC2=CC=C(S(=O)(=O)NC1SC=CN=1)C=C2)=C3C(=O)O,0.304740584403692
N21[C@H](SC([C@@H]1C(=O)O)(C)C)[C@@H](C2=O)NC([C@H](NC(N3C(N(S(=O)(=O)C)CC3)=O)=O)c4ccccc4)=O,0.305546111692439
O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,0.310109330041268
C2(C)=CC(C)=CC(OCC1OC(=O)NC1)=C2,0.315504212650093
O=C1[C@](NC(CC3=CC=CS3)=O)(OC)[C@]2([H])N1C(C(O)=O)=C(COC(N)=O)CS2,0.329857439053844
CC(=O)OC[C@H]2O[C@@H](N1\N=C/C(=O)NC1=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O,0.339275419624646
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2csc(N)n2)COC(C)=O)C(O)=O,0.357425471454868
C1=CC=CC(C(O)C(=O)O)=C1,0.358138472961914
SCCN,0.364884266256161
C2(OC(C)=O)=CC=CC=C2C(=O)OC1=CC=C(NC(C)=O)C=C1,0.372115268976077
C1(OC)=CC=CC=C1OCC(O)COC(N)=O,0.382450219927484
N\1(C(NC(/C(=C/1)C)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)O,0.384225347391505
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,0.390183497725714
NC(=O)C1=C(C=CC=C1)OCC,0.393855553099113
C(OP(O)(=O)O)C(O)CO,0.411588716270828
C(OP(O)(=O)O)(CO)CO,0.411588716270828
CN(C)C(=N)NC(N)=N,0.412170271167041
OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O,0.429951299485696
OC(=O)C1=C(C=CC=C1)OC(=O)C,0.431526271638135
C(Br)(Br)(Br)CO,0.451412781575616
O=C1CCCN1[C@@H](CC)C(=O)N,0.452831269800872
O=C(O)[C@](N)(C)CC(C=C1)=CC=C1O,0.466387618134723
C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,0.476459621994883
C1=C(O)C=CC(C(=O)CC)=C1,0.477626190319649
N2=CC=CC(C(=O)C(C)(C)C1=CN=CC=C1)=C2,0.479572930209755
C1(=CC=C(C=C1)O)NC(C)=O,0.480474348847712
C1(O)=CC=CC=C1C(=O)N,0.500663581404965
C1(Cl)=CC(Cl)=C2C(=C1O)N=CC=C2,0.50638554325178
N[C@H]2C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]2O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N,0.508338506512659
O=C4N1/C(=C(\CS[C@@H]1[C@@H]4NC(=O)[C@H](NC(=O)N2CCN(CC)C(=O)C2=O)c3ccc(O)cc3)CSc5nnnn5C)C(O)=O,0.508978850144284
O=C(C(Cl)Cl)N[C@H](CO)[C@@H](C1=CC=C([N+]([O-])=O)C=C1)O,0.509376474194954
C[N+](C)(C)C[C@H](O)CC([O-])=O,0.512756874977438
Nc1nc(cs1)\C(=N\OC(C)(C)C(O)=O)C(=O)N[C@@H]2C(=O)N([C@H]2C)S(O)(=O)=O,0.515069479275986
C1(I)=CC=CC(C(C)CCCCCCCCC(=O)OCC)=C1,0.522534818148405
C1=CC=CC(C(C)CCCCCCCCC(=O)OCC)=C1I,0.522534818148405
C1=C(I)C=CC(C(C)CCCCCCCCC(=O)OCC)=C1,0.522534818148405
O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)CC#N)COC(C)=O)C(O)=O,0.530614347506753
[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O)O)O,0.53440243310096
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O,0.53440243310096
C(=O)(O)C(CCC)CCC,0.538863538012984
O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,0.541802399703143
C1C(=O)N2C1S(=O)(=O)C(C)(C)C2C(=O)O,0.543680252512986
CC(=O)OCC,0.547061039782589
C1=CC=CC(CC(=O)NC(N)=O)=C1,0.55190820523213
CC1(C(=O)N(C)C(=O)O1)C,0.553707089615462
CC(=O)NC1=CC=C(C=C1)OCC,0.55440604856094
C2(C)=C(OC)C(CC=C(C)CCC(=O)OCCN1CCOCC1)=C(O)C3=C2COC3=O,0.557802586092553
C1=CC=C(C)C(OCC(O)CO)=C1,0.561617362476352
C2=CC=CC(C1C(=O)N(C)C(=O)C1)=C2,0.577975320839389
O=C3N1/C(=C\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)C(O)=O,0.583655302871556
C2=CC=CC(OC(=O)C1=C(O)C=CC=C1)=C2C(=O)O,0.587874470389399
N1(C)C(=O)C(C)(CC)OC1=O,0.5943017589732
N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NC(C)=CC=N2,0.597977211786919
O=C1N(C(C(O)=O)=C(COC(C)=O)CS2)[C@@]2([H])[C@@]([H])1NC(CC3=CC=CS3)=O,0.598175320307323
C1=CC=CC=C1C(COC(N)=O)COC(N)=O,0.598863174814395
C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2,0.602879948717631
[C@@H]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)NC(c4c(c3ccccc3)noc4C)=O,0.603616597864197
N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NN=C(C)S2,0.607770498982709
C2(C1C(=O)N(CC)C(=O)N1)=CC=CC=C2,0.611139283174308
NC(=O)C1=NC=CN=C1,0.613181601261416
O=C1[C@@H](NC(/C(C4=CSC(N)=N4)=N/OC(C)(C)C(O)=O)=O)[C@]2([H])N1C(C([O-])=O)=C(C[N+]3=CC=CC=C3)CS2,0.613798980624247
OC(=O)CCCCCCC/C=C\CCCCCCCC.NCCO,0.615337922808055
O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)c1c2ccccc2ccc1OCC)[C@H]4SC3(C)C,0.617498109699179
CC(C)[C@H](CC)CC[C@@H](C)[C@H]3CC[C@H]2[C@@H]4C\C=C1\C[C@@H](O)CC[C@]1(C)[C@H]4CC[C@@]23C,0.617741051880834
N(CCN(CC(O)=O)CC(O)=O)(CC(O)=O)CC(O)=O,0.620645483002326
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)CSc2ccncc2)COC(C)=O)C(O)=O,0.62681585964531
N1(C)C(=O)N(C)C2=C(C1=O)N(CC(O)CO)C=N2,0.627097002466902
O[C@@H]3[C@@H](C)[C@@]1([H])[C@@](CC3)(C)[C@]2([H])C([C@@](CC4)([H])[C@@](CC2)(C)[C@@]4([H])[C@H](C)CC/C(C(C)C)=C/C)=CC1,0.630140352186509
CCCC(C(N)=O)CCC,0.633579691571033
NCCNCCNCCN,0.642603829103943
C1(I)C(=O)C(I)=CN(CC(=O)OCCC)C=1,0.65031547055108
N21/C(=C(/SCCNC=N)C[C@@H]1[C@H](C2=O)[C@H](O)C)C(=O)O,0.652047770440843
CC(=O)NO,0.652730274615194
O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)N1CCNC1=O)c2ccccc2)[C@H]4SC3(C)C,0.664163725186324
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](O)c2ccccc2)CSc4nnnn4C)C(O)=O,0.665114291188602
C2=C(N)C=CC(S(=O)(=O)N(C1ON=C(C)C=1C)C(=O)C)=C2,0.666311510819898
C1(N(=O)=O)=C(CO)C=C2C(=C1)NC(CNC(C)C)CC2,0.667973856015949
C1=C(N)C=CC(C(=O)NCCN(CC)CC)=C1,0.672698690496763
O=C2N1/C(=C(\CS[C@@H]1[C@]2(OC)NC(=O)CSCC#N)CSc3nnnn3C)C(O)=O,0.673513363032958
OC(=O)CSCC(N)C(O)=O,0.679292826380466
C2(OC1=CC=CC=C1)=CC=CC(C(C)C(=O)O)=C2,0.685329384007554
CC(S)C(=O)NCC(O)=O,0.690262242548835
[C@@]13([C@H](O[C@H]2[C@H](O1)[C@H]([C@H]([C@H]([C@@H]2O)NC)O)NC)O[C@@H](CC3=O)C)O,0.697469274228367
C(O)(=O)C(O)C(O)C(O)=O,0.699221359136257
C1=C(Cl)C=C2C(=C1)OC(=O)N2,0.706892390510583
O=C(O)CN/1/C=C(/I)C(=O)C(\I)=C\1.OCCNCCO,0.707624740494395
[Na+].O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](OC=O)c2ccccc2)CSc4nnnn4C)C([O-])=O,0.709689293722802
N1(C(=CN=C1C)[N+](=O)[O-])CCO,0.710942819880681
C1(S(=O)(=O)N(CC)CC)=CC=C(C(=O)O)C=C1,0.711480077890406
CC(C1=CC=C(C=C1)CC(C)C)C(=O)O,0.712405552780987
C1=CC=CC(C=NO)=[N+]1C.[Cl-],0.71462715367171
O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O,0.716690078548209
O=C1N(C(C(O)=O)=C(C)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CCC=CC3)=O,0.719202983237669
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2csc(N)n2)CSc4nnnn4CCN(C)C)C(O)=O,0.720678591015494
C=CCN1C(=O)C(CC(C)C)NC1=S,0.724914141003239
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(c2ccccc2)S(O)(=O)=O)C[n+]4ccc(cc4)C(N)=O)C([O-])=O,0.72635729011024
NC(=O)OCC(C)(CCC)COC(N)=O,0.736894659028369
CCCCNC(=O)OCC(C)(COC(N)=O)CCC,0.739345312855305
O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,0.745590327336773
C1(I)=CC(I)=C(NC(C)=O)C(I)=C1C(O)=O,0.745747777824434
NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,0.74871817849065
C2OCCN(C(=O)C1=CC(OC)=C(OC)C(OC)=C1)C2,0.750206459109903
C1=C(I)C(N)=C(I)C(CC(C(=O)O)CC)=C1I,0.756584301658333
[Na+].O=S(=O)([N-]C(C)=O)c1cc(N)ccc1S(=O)(=O)c2ccc(N)cc2,0.768492579583159
C#CC(O)(C)CC,0.76914905318088
C1(C(C)N(O)C(=O)N)SC2=C(C=1)C=CC=C2,0.77138568180491
CN(CCO)C,0.773962856512196
N1(C)C(=O)N(C)C2=C(C1=O)N(CC(C)O)C=N2,0.774960449495943
C1(N=CN(C)C)=C(I)C=C(I)C(CCC(O)=O)=C1I,0.776670121380931
O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c1ccccc1)[C@H]3SC2(C)C,0.777660262395204
NC(=O)NNC1=CC=CC=C1,0.781518709417414
O=C1[C@H](N)CON1,0.786274985418302
C1(I)=C(NC(C)=O)C(I)=C(C(=O)NC)C(I)=C1C(=O)O,0.788107233170141
C1=C(Cl)C=CC(OCC(O)COC(N)=O)=C1,0.788273713678645
N[C@@H]4[C@@H](O)[C@H](O)[C@H](CN)O[C@@H]4O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@@H](N)[C@@H]3O,0.788623462794282
C[N+](C)(Cc1ccccc1)CCOc2ccccc2,0.788718748050332
O=S(C1=CC=C(N)C=C1)(NC2=C(OC)N=NC(OC)=C2)=O,0.792852357620954
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2cccs2)C[n+]4ccccc4)C([O-])=O,0.794430539783931
C1(I)=C(CNC(C)=O)C(I)=C(NC(C)=O)C(I)=C1C(O)=O,0.797918252394206
C1(I)=C(NC(C)=O)C(I)=C(N(C)C(C)=O)C(I)=C1C(O)=O,0.797918252394206
C1(CSCCNC(NC)=NC#N)=C(C)NC=N1,0.799924730538349
O=C(O)[C@](N)(C)CC1=CC=C(O)C(O)=C1,0.802279495951227
CC(C)[C@H](N)C(=O)OCCOCn2cnc1c2\N=C(\N)NC1=O,0.812024750256423
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cn2cnnn2)CSc4nncs4)C(O)=O,0.819800931987577
O=C2N1[C@]([C@@]([H])2NC(C3=C(C)ON=C3C(C(Cl)=CC=C4)=C4F)=O)([H])SC(C)(C)[C@@H]1[C@@](O)=O,0.832807349968729
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cn2cnnn2)CSc4nnc(C)s4)C(O)=O,0.833414895278395
C2(I)=CC(I)=C(NC(=O)CCCCC(=O)NC1=C(I)C(C(=O)O)=C(I)C=C1I)C(I)=C2C(O)=O,0.834097618397229
C(C(Cl)(Cl)Cl)OP(O)(=O)O,0.838117981297671
C3=C(Cl)C(C(CN1C=NC=C1)OCC2=CC=C(Cl)C=C2Cl)=CC=C3Cl,0.841076314953497
OC[C@@H](NC(C(Cl)Cl)=O)[C@H](O)C1=CC=C(S(=O)(C)=O)C=C1,0.852750977150175
C1=C(Cl)C=CC(OC(C)(C)C(=O)OCCCC(=O)N(C)C)=C1,0.862400648545633
CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C,0.862623216561344
O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)C(C)Oc1ccccc1)[C@H]3SC2(C)C,0.862627551634259
N1C=C(N(=O)=O)N(CCS(=O)(=O)CC)C=1C,0.870729864985537
C2(CC(C)C)=CC=C(C(C)C(=O)OCC1=NC=CC=C1)C=C2,0.871268443266827
C1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C=1N(C(C)=O)CC(O)CO,0.873023386052406
c2(C(N[C@H]1C(O[C@@H]([C@H]([C@@H]1O)O)CO)O)=O)c(c(N(C(=O)C)C)c(c(c2I)NC(=O)C)I)I,0.880096497106635
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)CSc4nnnn4C)C(O)=O,0.884769454355592
C2=CC(N1N(C)C(C)=C(C(C)C)C1=O)=CC=C2,0.88518309260979
C2=C(N)C=CC(S(=O)(=O)NC(=N)NC1OC(C)=C(C)N=1)=C2,0.888381986368905
O=C(NC(CO)CO)C1=C(I)C(NC([C@H](C)O)=O)=C(I)C(C(NC(CO)CO)=O)=C1I,0.890468687968928
O=C3N1/C(=C(\CO[C@@H]1[C@]3(OC)NC(=O)C(c2ccc(O)cc2)C(O)=O)CSc4nnnn4C)C(O)=O,0.892272037332457
C1(NC(=O)COC)=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)N(C)CC(O)CO)=C1I,0.898237900802853
C2=C(N)C=CC(S(=O)(=O)NC1OC(C)=C(C)N=1)=C2,0.904561581622259
C2(Cl)=CC=C(C(C)(OCCN(C)C)C1=CC=CC=C1)C=C2,0.908594211447006
O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC,0.909478766919271
OC[C@H](CC)NCCN[C@H](CO)CC,0.91234910496432
CC(CN(C(C)=O)C1=C(I)C=C(I)C(N)=C1I)C(O)=O,0.913076430197463
C2=CC=CC(CCC(C)NCC(O)C1=CC=C(O)C(C(N)=O)=C1)=C2,0.914350377668037
N1\2C(=O)[C@H]([C@H]1SC/C(=C/2C(=O)O)CS/C3=N/C(C(=N/N3C)\O)=O)NC(C(\c4nc(N)sc4)=N/OC)=O,0.919838306855277
C1(C)(CC)CC(=O)NC1=O,0.927018990860673
NCC1(CC(=O)O)CCCCC1,0.932572180078503
C1CC(C(C)(C)O)CCC1(O)C,0.935166044382913
O=C1[C@](NC(C3S\C(S3)=C(C(O)=O)/C(N)=O)=O)(OC)[C@]2([H])N1C(C(O)=O)=C(CSC4=NN=NN4C)CS2,0.936009271663111
C(O)(C=CCl)(C#C)CC,0.93744809755459
P(O)(=O)(O)SCCNCCCN,0.939930910751821
O[C@H]1CC3=C(C=C(O)C=C3O)O[C@@H]1[C@@]2=CC(O)=C(O)C=C2,0.940360911757077
C2=C(N)C=CC(S(=O)(=O)NC1=CC(OC)=NC(C)=N1)=C2,0.94638964769015
C1=CC=C2C(=C1)N(C(N)=O)C3=C(C=C2)C=CC=C3,0.946894746544318
NS(=O)(=O)c2cc1c(/N=C\NS1(=O)=O)cc2Cl,0.948441163514706
C2=C(Cl)C=CC(OC(C)(C)C(=O)NC(=O)NCN1CCOCC1)=C2,0.949166189729511
O[C@H](C1=CC=C(S(=O)(C)=O)C=C1)[C@H](NC(C(Cl)Cl)=O)COC(CN)=O.Cl,0.953986161449557
[C@@H]1(O[C@@]([C@H]([C@@H]1OC(c2cnccc2)=O)OC(c3cnccc3)=O)(COC(c4cnccc4)=O)O)COC(c5cnccc5)=O,0.954410580637996
NC1=NC=NC2=C1N=CN2,0.954649911705685
C2=CC=CC(S(=O)(=O)NC1=NC=C(OCCOC)C=N1)=C2,0.967993111230128
C2=C(N)C=CC(S(=O)(=O)NC1=CC(OC)=NC(OC)=N1)=C2,0.969378072472061
Oc1ccc(cc1)N(C)C(=O)C(Cl)Cl,0.971423001379738
C[N+](C)(C)CC(O)CC([O-])=O,0.984645602763424
OC=2C(=O)c1ccccc1C(=O)C=2[C@@H]3CC[C@H](CC3)c4ccc(Cl)cc4,0.990442409980781
OC(=O)C1=CC=CN=C1,0.993381201680137
C1=CC=C(OC)C(OCC(O)CO)=C1,0.996108186316393
C(O)(C(Cl)(Cl)Cl)OC(C)CC(C)(O)C,0.997654505842435
NC(=S)C1=CC(=NC=C1)CC,0.998027941320925
C2(C(=O)O)C=C(C1=C(F)C=C(F)C=C1)C=CC=2O,1.00034317659635
C1CCCC(OC(N)=O)(C#C)C1,1.00053284098395
BrC(Br)Br,1.00471781974012
C2=CC=CC(C1(C)C(=O)N(C)C(=O)C1)=C2,1.00697303638726
C1=C(OC)C(OC)=C2C(=C1)CC3N(C2)CCC4=C3C=C5C(=C4)OCO5,1.00824846131493
C1=CC=C2C(=C1)C(=O)C3=C(S2)C(C)=CC=C3NCCN(CC)CC,1.00965038302704
N1C=NC2=C(C=1O)C=NN2,1.01004317913374
O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)C1(N)CCCCC1)[C@H]3SC2(C)C,1.01085212761776
C1(/NC(C(NC(C(NC(C(CNC(C(NC1=O)[C@@H]2NC(=N)N[C@H](C2)O)=O)NC(CC(CCCN)N)=O)=O)CO)=O)CO)=O)=C/NC(=O)N,1.01200199457687
C(O)(C)(P(O)(=O)O)P(O)(=O)O,1.01289667259932
C2(C=CC1=CC=CS1)=NCCCN2C,1.01348451550093
C2C(C)(C)CC(OC(=O)C(O)C1=CC=CC=C1)CC2C,1.01498067431138
O=C1C2=CC3=C(C=C2N(C=C1C(=O)O)CC)OCO3,1.01908902670327
C[N+](C)(Cc1ccccc1)CCOc2ccccc2.[O-]C(=O)c1cc2ccccc2cc1O,1.02679101886296
C1=C(N)C=CC(S(=O)(=O)NC(N)=N)=C1,1.02988049687655
OC(=O)CC[C@@H](C)[C@H]4CC[C@@H]3[C@]4(C)C(=O)C[C@H]1[C@H]3C(=O)C[C@@H]2CC(=O)CC[C@]12C,1.03076025308135
C1=C(Cl)C=CC(C(O)(C)C(C)(C)O)=C1,1.03077898827604
C1=CC=C2C(=C1)C(CN(C)CC=CC#CC(C)(C)C)=CC=C2,1.03317034312004
O=C1C(=CNC(=O)N1)F,1.03501993381955
O=C1N(C(C(O)=O)=C(OC)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CCC=CC3)=O,1.04032925383084
CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]3O,1.04152690089309
C1=CC=CC(OC)=C1O,1.04468392267867
C2=CC=C(OCC1OC(=O)NC1)C(OC)=C2,1.0477132639926
O=S(=O)(Nc1ccc(OC)nn1)c2ccc(N)cc2,1.04968770625085
N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NC=C(OC)C=N2,1.04968770625085
C1(C)=CC=C2C(=C1)N3N(C(N(C)C)=N2)C(=O)C(CCC)C3=O.O.O,1.04971110635033
N=C\2/N=C3/O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N3/C=C/2,1.05154089753663
C2=CC=CC(NC1=CC=CC(C)=C1C)=C2C(=O)O,1.06446716892872
NC(=O)OCC(C)(C(C)CC)COC(N)=O,1.0649758386083
OC1=C(C=CC(=C1)O)CCCCCC,1.06647036389969
[C@@H]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)N3C(NC(C3=O)c4ccccc4)(C)C,1.06802823823308
CCC(=O)O[C@@H]3[C@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C,1.07349578193047
O=S([C@](CN1C=CN=N1)(C)[C@H]([C@](O)=O)N2C3=O)([C@@]([H])2C3)=O,1.07960242321288
N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,1.08025798027232
O=C(O[C@H]6[C@H](OC(=O)c1cccnc1)[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c3cccnc3)[C@@H](OC(=O)c4cccnc4)[C@@H]6OC(=O)c5cccnc5)c7cccnc7,1.08474537444384
O=C1N(C(C(O)=O)=C(COC(C)=O)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CC=CC=C3)=O,1.08546624902674
[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)[C@@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@H](CN2C)CCC)O)O)O)SC,1.08665622908376
C1(I)=CC(Cl)=C2C(=C1O)N=CC=C2,1.08707063727182
F\C1=C\N(C(=O)NC1=O)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O,1.09024472260269
C2=C(N)C=CC(S(=O)(=O)NC1=C(OC)C(OC)=NC=N1)=C2,1.09388229730634
CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C,1.09748880227816
N(C(=O)C(CCC(O)=O)NC(=O)C1=CC=CC=C1)(CCC)CCC,1.09776804643094
C2(I)=C(C(=O)NC)C(I)=C(NC(=O)CCCCC(=O)NC1=C(I)C(C(=O)NC)=C(I)C(C(O)=O)=C1I)C(I)=C2C(O)=O,1.09825057889568
[C@H]1(C[C@@H]([C@@H]([C@@H](OC)[C@@H](CC(=O)O[C@@H](C/C=C/C=C/[C@@H]1O[C@@H]2CC[C@@H]([C@H](O2)C)N(C)C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)N(C)C)O)CC=O)C,1.10172886909862
Ic1c(c(I)c(c(I)c1N(C)C(C)=O)C(=O)NCC(=O)Nc2c(I)c(C(=O)NCCO)c(I)c(C(O)=O)c2I)C(=O)NC,1.10342023038656
N1(C)C(=O)N(C)C2=C(C1=O)N(CCN(CCO)CC)C(CC3=CC=CC=C3)=N2,1.1088581524833
C12N=C(N)N=CC=1N=CN2CCC(COC(=O)C)COC(=O)C,1.10901364408481
CCOC(=O)CCC(=O)O[C@@H]3[C@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C,1.11140798251094
O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2,1.11313454463881
C1=CC=C(OC(=O)N(C)C)C=[N+]1C.[Br-],1.11580298959587
O=C(O)[C@H]3N4C(=O)[C@H](NC(=O)c2c(C)onc2c1ccccc1Cl)[C@@H]4SC3(C)C,1.11692402391523
C1(I)=CC(I)=C2C(=C1O)N=CC=C2,1.12161568940095
[Na+].Ic1c(NC(=O)CCC)c(I)cc(I)c1CC(CC)C([O-])=O,1.1225458560208
[C@H]1(C[C@@H]([C@@H]([C@@H](OC)[C@@H](CC(=O)O[C@@H](C/C=C/C=C/[C@@H]1O[C@@H]2CC[C@@H]([C@H](O2)C)N(C)C)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)N(C)C)O)CC=O)C,1.12286127622844
N1N=C(S(N)(=O)=O)SC=1NC(C)=O,1.12411638779431
N1C(C(=O)O)CSC1,1.12440274718165
[C@]43(\C(=C2\C(c1c(O)cccc1[C@]([C@H]2C[C@H]3[C@@H](/C(=C(\C4=O)C(=O)N)O)N(C)C)(O)C)=O)O)O,1.12536358956563
[C@H]1(C[C@@H]([C@@H]([C@@H](OC)[C@@H](CC(=O)O[C@@H](C/C=C/C=C/[C@@H]1O[C@@H]2CC[C@@H]([C@H](O2)C)N(C)C)C)OC(=O)CC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)N(C)C)O)CC=O)C,1.12968985355739
O=C(C1=CC=NC=C1)NN,1.1371619283661
N2C(=O)CCC(C1=CC=C(N)C=C1)(CC)C2=O,1.14329224249657
N1(CCCCC(C)=O)C(=O)N(C)C2=C(C1=O)N(C)C=N2,1.14349416542684
C1(=CC=C2C(=C1)N(C(\N=C/2C3=CC=CC=C3)=O)C(C)C)C,1.14356591069184
[H][C@@]12[C@]([H])(NC(COC3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)[C@@](C)(C)S2)=O,1.14661107466766
[O-]C(=O)C[N+](C)(C)C,1.14808372308715
O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1SC)[C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl,1.15125032364213
BrC(C(=O)NC(=O)N)(CC)CC,1.15220464205328
CC1=CC(=O)NC(=S)N1,1.15283514988534
CN(C)[C@@H]2C(\O)=C(\C(N)=O)C(=O)[C@@]3(O)C(/O)=C4/C(=O)c1c(O)ccc(Cl)c1[C@@](C)(O)[C@H]4C[C@@H]23,1.15778210323114
NC(=O)C1=CC=CN=C1,1.16615815285882
O=C3N1/C(=C(/Cl)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O,1.16768040675587
C2CCCC(C1=C(Cl)C=C(C(=O)CCC(O)=O)C=C1)C2,1.16845808881082
CCC(C)(C)NC(N)=NC#N,1.17108725227712
O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.O.O,1.17344398343626
OCCN(CCO)CCO,1.17373447409142
C(C1=CC=C(C=C1)O)(=O)OC,1.18226424978978
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2ccccc2CN)CSc4nnnn4CC(O)=O)C(O)=O,1.19318649269528
O=C1\C=C/NC(=O)N1.F\C1=C\N(C(=O)NC1=O)C2CCCO2,1.19347776886657
C1C3=C(C=C2C=1C(=O)C(C(=O)O)=NN2CC)OCO3,1.19594636069641
CCCCCCCCCCCCCCCCCC(O)=O.CC(=O)O[C@@H]3[C@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C,1.2013605538037
C2=CC=CC(N1C(=O)C=C(C)N1C)=C2.C(Cl)(Cl)(Cl)C(O)O.C(Cl)(Cl)(Cl)C(O)O,1.20331062274011
C2(F)=C(N1CCNCC1)N=C3C(=C2)C(=O)C(C(O)=O)=CN3CC,1.20455254595904
N3C(C1=CC=CC=C1)=C(C2=CC=CC=C2)OC=3N(CCO)CCO,1.21001563899997
C1=C(N)C=CC(S(=O)(=O)NC(=O)NCCCC)=C1,1.21079091523985
C2(I)=C(C(=O)NC(C(O)CO)CO)C(I)=C(N(C)C(=O)CC(=O)N(C)C1=C(I)C(C(=O)NC(C(O)CO)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I)C(I)=C2C(=O)NC(CO)C(O)CO,1.21118283374303
CC(=O)N[C@@H](CS)C(=O)O,1.21270658250322
C2CC(C(=O)OCC)(C1=CC=CC=C1)CCN2C,1.21719034966392
CC(=O)O[C@@H]3CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]1C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O1)[C@H](N(C)C)[C@H]2O)C3OC,1.21905768890919
[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=C(O)C=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O,1.22474019006054
N1C(N)=NC2=C(C1=O)N=CN2COCCO,1.22872569328343
C2=CC=CC(C1=CC=C(C(=O)CCC(O)=O)C=C1)=C2,1.22922190014698
C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(S2)C=CC=C3,1.23124228668396
O=S(=O)(C1=CC=C(C=C1)C(=O)O)N(CCC)CCC,1.2326755598389
[Na+].CCN(CC)C([S-])=S,1.23365441815624
OC(=O)c1cccnc1.OCCN(C)CC(O)Cn2cnc1N(C)C(=O)N(C)C(=O)c12,1.23999613418161
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)CSc4nc(C)c(CC(O)=O)s4)C(O)=O,1.24446568545604
N[C@@H]4[C@@H](O)[C@H](O)[C@H](CN)O[C@@H]4O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@@H](N)[C@@H]3O,1.24525067256977
C2=CC(NS(=O)(=O)C1=CC=C(N)C=C1)=NC(=O)N2CC,1.24611741004889
C2(C(=O)NCC1CCCN1CC)=CC(S(=O)(=O)CC)=CC=C2OC,1.24854255494055
C1=CC=C(OC)C(CC(C)NC)=C1,1.25348043637425
C(C1=CC=C(C=C1)O)(=O)OCCC,1.25575599167601
C2=C(C(O)=O)C(O)=CC=C2N=NC1=CC(C(=O)O)=C(O)C=C1,1.25763403250852
C1C=CC3=C2C=1C=CC=C2C4=C3C=CC(C(=O)CCC(O)=O)=C4,1.25775523450572
OC(=O)C(S)C(S)C(O)=O,1.260591370906
C1(=O)C(CC)(CC)C(=O)NC(=O)N1,1.26527189534416
O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2,1.27060185815413
C2(Cl)=C(N1CC=CC1)C=CC(C(C)C(O)=O)=C2,1.2770466892156
C1=CC2=C(C=C1)N(CCCN(C)C)C3=C(S2)C=CC(Cl)=C3,1.28088923659036
C1=C(N)C=CC(C(=O)NCC(O)=O)=C1,1.28822082330486
O=C1C2=C(N=CN2C)N(C(=O)N1C)C,1.28822820360013
COC(=O)NC=1Nc2ccc(cc2N=1)SCCC,1.29993700758211
C1=CC(C(F)(F)F)=CC2=C1C(C(O)CCN(CCCC)CCCC)=CC3=C2C=C(Cl)C=C3Cl,1.30139786929682
N1(C)C(=O)N(C)C3=C(C1=O)N(CC2OCCO2)C=N3,1.30144329300588
c1(cc(ccc1)O)[C@H]([C@H](C)N)O,1.30260431072475
CN(C)[C@H]4C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]2(CO2)C[C@@H]3C)[C@@H]4O,1.31505477378309
C/C(C)=C\CC\C(=C4\[C@H](C[C@@]2(C)[C@H]4C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C)OC(C)=O)C(O)=O,1.31530620235959
O=C2C=1/N=C\NC=1N(C)C(=O)N2C,1.31764891800545
OCC1=CC=CC=C1,1.33500752552742
O=C(O)[C@@H]2N3C(=O)[C@@H](/N=C/N1CCCCCC1)[C@H]3SC2(C)C,1.33636154951576
C1=CC=C2C(=C1)N(C)C3=C(S2)C=CC(CC(O)=O)=C3,1.33659455635243
O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccc(O)cc2)C(O)=O,1.33765444518325
C1(Cl)=CC=C3C(=C1)N=C(N2CCN(C)CC2)C4=C(N3)C=CC=C4,1.33822169862774
C2=CC=CC(C1(CC)NC(=O)N(C)C1=O)=C2,1.33895775457786
C1=CC=C(CO)C=N1,1.33895775457786
O=C(O)CC1=C(C(C=C3)=CC=C3Cl)N=C(C2=CC=CC=C2)S1,1.34216031404122
O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC,1.34516160973024
C2=CC=C(C(=O)O)C(NC1=CC=CC(C(F)(F)F)=C1)=N2,1.35367465002353
O=C1C(C)=C(C(C)(C)CC1)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(C(C)(C)CC2)=C(C)C2=O,1.35398520501796
NC13CC(CC(C3)C2)CC2C1,1.35557242076694
C1=C(C(O)=O)C(=O)C3=C(N1CC)N=C(N2CCNCC2)N=C3,1.35804436637168
C1=C(Cl)C=CC(C(O)(C)CC(C)(O)C)=C1,1.35929499001756
C(C1=CC=C(Cl)C=C1)(C2=CC=CC=C2)N3CCN(CCOCC(O)=O)CC3,1.36451503715884
C2=C(OCCN(C)C)C=CC(CNC(=O)C1=CC(OC)=C(OC)C(OC)=C1)=C2,1.36662695025834
N/31[C@@H]([C@@H](C1=O)NC([C@H](N)c2ccc(cc2)O)=O)SCC(=C\3C(=O)O)\C=C/C,1.36770798194977
CC(C)CCON=O,1.36975857186662
CCC(C)CON=O,1.36975872015792
C3CCCN4C[C@@H]2C[C@@H](CN1CCCC[C@H]12)[C@@H]34,1.36992110580664
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O,1.37205884110135
N2N=C(C(C)(C)C)SC=2NS(=O)(=O)C1=CC=CC=C1,1.37642569405079
C1=C(CCCC)C=CC(C(O)=O)=N1,1.37831483797138
C1=CC=C3C(=C1)OC(CCCC)=C3C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2,1.38325821060867
C1(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OC(OCCO)CC1OCCO,1.38368096514146
C1=CC2C(C=C1)=C(OCC(O)CNC(C)C)C=CC=2,1.384491489459
[C@@]14(C[C@@H]([C@@H]([C@@H](C)[C@@H]([C@H](C(O[C@@H]([C@@H]([C@H](OC(=O)C)[C@H](C1=O)C)C)C)=O)C)O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)OC(=O)C)OC)O[C@@H]3O[C@@H](C[C@@H]([C@H]3OC(=O)C)N(C)C)C)C)OC4,1.3881633114664
C1=CC=C2C(=C1)N(CCN(C)C)C(=O)C3=C(N2C)C=CC=C3,1.39119813456815
C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NC(=O)N2C,1.39139715534639
C(C)(C)(C(O)C(=O)NCCCO)CO,1.39164125363043
O=C(OCCNC(C)=O)C(OC2=CC=CC(C(F)(F)F)=C2)C1=CC=C(Cl)C=C1,1.39615839366942
C2(N1CCNCC1)=C(F)C=C4C(=C2)N(C3CC3)C=C(C(=O)O)C4=O,1.3964242234287
S1C=NC(C)=C1CCCl,1.40240223657074
C1(C)=C(O)C(CO)=C(CO)C=N1,1.4042176418314
O[C@@]3(C#C)CC[C@H]2[C@@H]4CC/C1=C/c5oncc5C[C@]1(C)[C@H]4CC[C@@]23C,1.40436458675977
[Na+].C/C(C)=C\Cc1cc(ccc1O)C(=O)N\C3=C(/[O-])c4ccc(O[C@@H]2OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]2O)c(C)c4OC3=O,1.40456428156939
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(O)=O,1.40504375876973
C2=CC=CC(CN(CCN(C)C)C1=NC=CC=C1)=C2,1.40714953625721
C3(=O)C(CC=C(C)C)C(=O)N(C1=CC=CC=C1)N3C2=CC=CC=C2,1.40876216178952
C2=CC=CC(C(=O)C1SC(C(C)C(=O)O)=CC=1)=C2,1.4154879825584
CC(C)=CCCC(C)NC,1.41600103794456
C2(=O)CCC(C1=CC=CC=C1)(CC)C(=O)N2,1.41634216989025
C2(C1=CC=CC=C1)(C(=O)OCC)CCCN(C)CC2,1.41723799152924
C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,1.41831283276621
C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,1.42690357571994
OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,1.42870192330058
N1(C)C(=O)N(C)C2=C(C1=O)N(CCO)C=N2,1.43002272253582
OC(=O)CC[C@]2(O)CC[C@H]3[C@@H]4\C=C/C1=C/C(=O)CC[C@]1(C)[C@H]4CC[C@]23C,1.43060262870617
C1=CC=CC=C1NC(C)=O,1.43188846084653
C1C(C)C(=O)C(CC)(CC)C(=O)N1,1.43891217706581
[H][C@]1(NC([C@H](N)C4=CC=C(O)C=C4)=O)[C@]2([H])N(C(C(O)=O)=C(CSC3=CNN=N3)CS2)C1=O,1.44239782004102
C1=CC=C3C(=C1)N(CCC2CCCCN2C)C4=C(S3)C=CC(SC)=C4,1.4450239372178
CCC(C)C(C(=O)NC(N)=O)CC,1.44597375862224
C2=CC=CC(NC1=CC(C(F)(F)F)=CC=C1)=C2C(O)=O,1.44906150725629
O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)c2c(C)onc2c1c(Cl)cccc1Cl)[C@H]4SC3(C)C,1.44968286729897
O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,1.4505770769917
C2(=O)C(C)(C1CCCCC=1)C(=O)N=C(O)N2C,1.4527581389961
C1=CC=C3C(=C1)SC4=C(N3C(=O)CCN2CCOCC2)C=C(NC(=O)OCC)C=C4,1.45486172351362
C1(Cl)=CC=C2C(=C1)S(=O)(=O)NC(C)=N2,1.45990372682208
S2C4=C(N=C(N1CCN(CCOCCO)CC1)C3=C2C=CC=C3)C=CC=C4,1.45992176763676
CC(C)(C)NCC(O)COc2cccc1C[C@@H](O)[C@@H](O)Cc12,1.46113734580407
C2CCCCCC2(CC1=CC=CC=C1)OCCCN(C)C,1.46158186611013
C1=C(N)C=CC(C(=O)OCC(C)C)=C1,1.46197636396937
C2CCCN(C1=CC=C(S(N)(=O)=O)C=C1)S2(=O)=O,1.46293553133268
NC(=N)N[C@@H]3[C@@H](O[C@@H]2O[C@@H](C)[C@](O)(C=O)[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]3O,1.46357506161351
C2=C(Cl)C=CC(C(=O)C1N(C)C(CC(O)=O)=CC=1C)=C2,1.46498043698755
[O-]S(=O)(=O)OC.C[N+]1(C)CC\C(CC1)=C(\c2ccccc2)c3ccccc3,1.46666518698325
C2=CC=C4C(=C2C(=O)OCCN1CCCCC1)OC(C3=CC=CC=C3)=C(C)C4=O,1.4688353070299
C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(C2(C)C)C=CC=C3,1.46898772305908
[C@]\21([C@H]([C@@H](C(=C(/C1=O)C(=O)N)\O)N(C)C)[C@H]([C@H]3/C(=C/2O)C(c4c(C3=C)cccc4O)=O)O)O,1.46974219660455
C2=CC(N(C(=O)C(CCCC)C(=O)O)NC1=CC=CC=C1)=CC=C2,1.47234360027673
C1=C(C(C)C(O)=O)C=C3C(=C1)OC(C2=CC=C(Cl)C=C2)=N3,1.47961040355148
C4=CC=C(N3C(=O)C(CCS(=O)C1=CC=CC=C1)C(=O)N3C2=CC=CC=C2)C=C4,1.48304702186217
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(=O)OC(C)OC(C)=O,1.4852575642622
C2(OC)=CC(OC)=CC(OC)=C2C(=O)CCCN1CCCC1,1.48768224679762
C1=C(CCNC)C=C(OC(=O)C(C)C)C(OC(=O)C(C)C)=C1,1.48768224679762
O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,1.48907817666404
S=C1C2=C(N=CN2)N=C(N)N1,1.49001744858451
CN(C)[C@@H]1C(\O)=C(\C(N)=O)C(=O)[C@@]2(O)C(/O)=C3/C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,1.49122441640473
C1(OCC)=CC=C2C(=C1)SC(S(N)(=O)=O)=N2,1.4915084912665
C1=CC=C2C(=C1)N(CC(C)N(CC)CC)C3=C(S2)C=CC=C3,1.49481146851636
C1=C(Cl)C=C3C(=C1)OC4=C(N=C3N2CCNCC2)C=CC=C4,1.49662725173031
O=C(C2)N([C@]([H])1[C@@](O)=O)[C@]2([H])O\C1=C/CO,1.50332375753579
N3C=C(C=C(CC1=CC=CS1)C(=O)O)N(CC2=CC=C(C(O)=O)C=C2)C=3CCCC,1.50403900552374
C1=CC(Cl)=CC(C(=O)C(C)NC(C)(C)C)=C1,1.50468126650138
C2(N)=NC(N)=CC=C2N=NC1=CC=CC=C1,1.50473986642243
N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,1.50831768662474
O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,1.50920130325716
N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,1.50920130325716
[H][C@]([C@@H](O)C1=C(C=C(OC)C=C4)C4=NC=C1)(C[C@@H]2CC3)N3C[C@@H]2C=C,1.51110333616297
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](O)c2ccccc2)CSc4nnnn4CS(O)(=O)=O)C(O)=O,1.51173603995
C1=C(N)C=C(Cl)C(C(=O)OCCN(CC)CC)=C1,1.51193174067052
C3=CC=CC(CCN1CCC2(CC1)OC(=O)NC2)=C3,1.51243673374308
NS(C1=C(Cl)C=C(NCC2=CC=CO2)C(C(O)=O)=C1)(=O)=O,1.51949210573846
C1CN(C)CCN1C(=O)N(CC)CC,1.52134131735604
C1=C(Cl)C=C2C(=C1)C(NC(C)CCCN(CC)CCO)=CC=N2,1.52617320555467
N1(C)C(=O)N(C)C3=C(C1=O)N(CCOC(=O)C(C)(C)OC2=CC=C(Cl)C=C2)C=N3,1.5272140575422
C1(OC)=C(OC)C=C3C(=C1)C(CC2=CC=C(OC)C(OC)=C2)=NC=C3,1.53069269482125
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(=O)OC(C)OC(=O)C(C)(C)OC,1.53205495789728
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OCC(O)=O)\c2csc(N)n2)C=C)C(O)=O,1.53267738216382
NC(=N)N[C@@H]3[C@@H](O[C@@H]2O[C@@H](C)[C@](O)(CO)[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]3O,1.54339132571306
C1=CC=C2C(=C1)CN(C(N)=N)CC2,1.54463924971874
C1(=O)C4=C(OC(C(=O)O)=C1)C=CC=C4OCC(O)COC3C2C(=O)C=C(C(=O)O)OC=2C=CC=3,1.54673422064158
O=C2C1=C(N=CN2)N([C@@H]3O[C@H](CO)CC3)C=N1,1.54920425222393
C2(=O)NC(=O)C(C1=CCCCC1)(CC)C(=O)N2,1.54927730648634
SCCS(=O)(=O)O,1.55083117563961
S=C(N(CC)CC)SSC(=S)N(CC)CC,1.55143711018355
C1=CC=C2C(=C1)C(=O)C3=C(S2)C(CO)=CC=C3NCCN(CC)CC,1.55203736206632
O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],1.5527375170652
C1(OC(=O)N(C)C)=CC=CC([N+](C)(C)C)=C1,1.55299209602831
O[C@@H]2[C@@H](OCc1ccccc1)[C@H](O[C@H]2OCC)C(COCc3ccccc3)OCc4ccccc4,1.55609987345162
CNNCC1=CC=C(C=C1)C(=O)NC(C)C,1.56683330348333
C2CCCC(C(=O)NC1=C(C)C=CC=C1C)N2C,1.56742317158843
O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2,1.57005541719055
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@](O)(C=O)[C@H]2O[C@H]3[C@@H](NC)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](CO)O3)[C@@H](NC(N)=N)[C@H](O)[C@H]1NC(N)=N,1.57037634666034
C1=C(O)C=CC(CC(N)C)=C1,1.5775079419644
O.O[C@@H]5Cc1ccccc1[C@@H]5NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CN4CCN(Cc3cnccc3)C[C@H]4C(=O)NC(C)(C)C,1.57786644989226
C1=CC=C3C(=C1)C(CC(C(=O)OCCN(CC)CC)CC2OCCC2)=CC=C3,1.58379222916256
C2=CC=C(C1=C(N)N=C(N)N=N1)C(Cl)=C2Cl,1.58426912650644
O=C1NC(=S)NC=C1,1.58526895465336
N1(C(C2=CC=CC=C(C1=O)2)=O)C3C(NC(CC3)=O)=O,1.58788002041737
C2(OC)=C(OC)C(OC)=CC(C(=O)OCC(CC)(N(C)C)C1=CC=CC=C1)=C2,1.58823736539964
N1=C(N(C)C)N=C(N(C)C)N=C1N(C)C,1.58959946404893
NCC[C@H](O)C(=O)N[C@@H]3C[C@H](N)[C@@H](O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]3O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O,1.59151167788082
C2C=CSC=2CN(CCN(C)C)C1=CC=CC=N1,1.59315615656151
[C@@]43([C@H]([C@H]2[C@@H]([C@@]1([C@@H](C[C@@H](CC1)O)C[C@@H]2O)C)CC3)CC[C@@H]4[C@@H](CCC(=O)O)C)C,1.59391932053361
C2C(C)CCN(CCCC(=O)C1=CC=C(F)C=C1)C2,1.59640812071743
[C@@]1([C@@H](CN(C)C)CCCC1)(c2cc(OC)ccc2)O,1.59644904449121
C1(OCC)=C(OCC)C=C3C(=C1)C(CC2=CC(OCC)=C(OCC)C=C2)=NC=C3,1.59713700023493
C1(=O)C(CC)(CC)C(=O)NC(=O)N1C,1.59817540794663
C2C=CSC=2C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,1.59940758655425
C1(CCOC)=CC=C(OCC(O)CNC(C)C)C=C1,1.60297693367214
C4=CC=C(C3(C1=CC=CC=C1)C(C2=NCCN2)C3)C=C4,1.60596592405462
C2=CC=CC(C(OCCN(C)C)C1=CC=CC=C1)=C2C,1.60624164276293
O=C(N)C1=C(N=CN1)/N=N/N(C)C,1.60729581229911
OC(C=C2)=C(C=C2C)[C@@](CCN(C(C)C)C(C)C)([H])C1=CC=CC=C1,1.60944451441698
C1(C)=CC=C(Cl)C(OCC(O)CNC(C)(C)C)=C1,1.6100964222933
C2CC(=O)N(C)C(C1=CC=C(Cl)C=C1)S2(=O)=O,1.61320589248417
O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O,1.61433828213201
C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(C)=O)=C4,1.61443343291271
[C@@]153[C@@H](\C(O)=C(/C[C@@]1([C@H]2CC[C@]4([C@H]([C@@H]2CC3)CC[C@@H]4O)C)C)C#N)O5,1.61467748334356
O[C@H]([C@H](C)NC)c1ccccc1,1.61603469402698
[C@@H]3(O[C@H]2[C@@H]([C@H]([C@H](O[C@H]1C[C@]([C@H]([C@@H](O1)C)OC(=O)CCC)(OC(=O)CC)C)[C@H](O2)C)N(C)C)O)[C@H]([C@@H](CC(O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]3CC=O)C)O)C)=O)O)OC,1.61699769758122
C1(C)=CC=CC(C)=C1NC(=O)C(N(CCC)CC)CC,1.61743894669773
C1[C@@H]([C@H]([C@@H]([C@H]([N@]1CCO)CO)O)O)O,1.61747063502023
C2=CC=CC(C(C(=O)OCCN(CC)CC)C1=CC=CC=C1)=C2,1.61828244784217
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)COC)C(O)=O,1.63089078752935
C/23=C1/C(=C\C(CC1)=O)CC[C@H]\2[C@H]5[C@](C[C@@H]3c4ccc(cc4)N(C)C)([C@@](C#CC)(O)CC5)C,1.63305790380114
C1(C)=C(O)C(C)=C4C(=C1C)OC(C)(COC3=CC=C(CC2SC(=O)NC2=O)C=C3)CC4,1.64496995495065
C1(Cl)=CC=C2C(=C1)C(OCCN(C)C)=CC3=C(S2)C=CC=C3,1.64589314816708
C(C1(O)CCCCC1)(C2C=CC(OC)=CC=2)CN(C)C,1.64722922613327
C1(=O)C(CC=C)(CC(C)C)C(=O)NC(=O)N1,1.65177472558789
[H][C@]([C@@H](C(CC1N)N)O)([C@]([H])1O[C@@H](O2)[C@@H](C[C@@H]([C@@H]2CO)O)N)O[C@@H]3O[C@@H](CO)[C@H]([C@H]3O)O[C@]([H])(O[C@@H]4CN)C(N)[C@H](O)[C@]([H])4O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@@H](O5)CO,1.65910722311
[C@@H]1(O[C@H](CS1)N\2C(\N=C(/C=C/2)N)=O)CO,1.66135108521598
C2(=O)C(CCCC)C(=O)N(C1=CC=CC=C1)N2,1.66703870930813
Clc1cccc(c1)N4CCN(CCCN3/N=C(/CC)N(CCOc2ccccc2)C3=O)CC4,1.67210421522118
C3(N(=O)=O)=CC=C(C2OC(C=NN1C(=O)NC(=O)C1)=CC=2)C=C3,1.67315359843103
N1N(C)C(=NC(=O)C)SC=1S(=O)(=O)N,1.67444228996209
ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1,1.67495939090425
Oc1ccc(cc1)c3sc2cc(O)ccc2c3C(=O)c5ccc(OCCN4CCCCC4)cc5,1.67539636108835
C1=CC=CC(CN(C)CC#C)=C1,1.67957417017907
C1=CC=C2C(=C1)C(NN)=NN=C2,1.68215299361536
C2CCCN(CC(C)C(=O)C1=CC=C(C)C=C1)C2,1.69083361703601
[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C,1.6920360127312
C1(S(=O)(=O)C)=CC=C(OC)C(C(=O)NCCN(CC)CC)=C1,1.69231309871029
O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,1.69600828938015
O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4,1.69804861285095
C1=CC=C3C(=C1)N=C(C)N(C2=C(C)C=CC=C2)C3=O,1.69948244732728
C3OCCN(C(=O)CN(C)CC2=C(NC(=O)C1=CC=CC=C1)C=CC=C2Cl)C3,1.70101349564837
O[C@H]([C@@H](C)N)c1ccccc1,1.7024466785727
C1=CC=C3C(=C1)C(=O)C(C2=CC=C(OC)C=C2)C3=O,1.70288644414077
O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,1.70289215975737
C1(O)=C(I)C=NC(S)=N1,1.7059472973786
[C@]32([C@H]([C@@H]1OC(C)(C)O[C@@H]1CO2)OC(O3)(C)C)COS(=O)(=O)N,1.70653742792921
S(=O)(C)(=O)NC1=CC=C(C(O)CNC(C)C)C=C1,1.70842217576714
c12C(c7c([C@H](c1cc(cc2O)C(=O)O)[C@H]4c3c(c(O)cc(c3)C(=O)O)C(c5c4cccc5O[C@H]6[C@@H]([C@H]([C@H](O)[C@H](O6)CO)O)O)=O)cccc7O[C@H]8[C@@H]([C@H]([C@H](O)[C@H](O8)CO)O)O)=O,1.7131630199643
CN(C)CCN1c3ccccc3S[C@H]([C@@H](OC(C)=O)C1=O)c2ccc(OC)cc2,1.71445323944279
N[C@@H]3C[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,1.71555255707768
ClCCN(CCCl)[P]1(=O)NCCCO1,1.7178135802952
O=C(CC)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C,1.71788952776194
N[C@@H]2CC[C@H](O[C@@H]2O[C@@H]1[C@@H](N)[C@H](O)[C@H](OC)[C@@H](NC)[C@H]1O)[C@@H](N)C,1.71800015198334
C1=C(OCCN(C)C)C(C(C)C)=CC(OC(C)=O)=C1C,1.71945970964034
C3=CC=CC(CN(CC1NCCN=1)C2=CC=CC=C2)=C3,1.72485376852452
C1=CC=CC(CNC(NC)=NC)=C1,1.72613269956333
N1(CCCNC)C3=C(CCC2=C1C=CC=C2)C=CC=C3,1.72653271888875
C3=C(S(C)=O)C=CC(C=C1C(C)=C(CC(O)=O)C2=C1C=CC(F)=C2)=C3,1.72782475751204
C1(OC)=C(O)C=CC(C(=O)N(CC)CC)=C1,1.72869097172736
C1C2CC3CC1CC(C(N)C)(C2)C3,1.73114051281965
C2(OC)=C(OC)C=C(CC1=C(N)N=C(N)N=C1)C=C2OC,1.73614630554432
C3=C(OC(=O)C)C=CC(C(=C1CCCCC1)C2=CC=C(OC(C)=O)C=C2)=C3,1.73749336377397
C2=CC=CC(C1C(C)N(C)CCO1)=C2,1.73757763281228
N(CC(N1CCCC1)COCC(C)C)(CC2=CC=CC=C2)C3C=CC=CC=3,1.73999502026532
C3C=CSC=3C(=C1CN(C)CCC1)C2SC=CC=2,1.7410446751578
O=C1N(C(C(O)=O)=C2Cl)[C@@](CC2)([H])[C@@]([H])1NC([C@H](N)C(\C=C/C)=C)=O.O,1.74146725772302
[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,1.74392128713489
C1=CC=C2C(=C1)CCC3=C(C2=CCCN(C)C)C=CC=C3,1.74414165012674
C3CCCC(CC(C1CCCCC1)C2CCCCC2)N3,1.74427404590537
C3=CC=CC(CC(=O)N(C1=CC=C(Cl)C=C1)C2CCN(C(C)C)CC2)=C3,1.74514924197318
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2csc(N)n2)COC)C(=O)OC(C)OC(=O)OC(C)C,1.74632056868835
C1=CC=C2C(=C1)C(=CCCN(C)C)C3=C(CO2)C=CC=C3,1.74721930829104
C3(Cl)=CC=C(C(C1=CC=CC=C1)N2CCN(CCOCCO)CC2)C=C3,1.74979456454654
O=[C@@](NC2=O)[C@](N2)3C1=C(OCC3)C=CC(F)=C1,1.75314229969973
C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O,1.75508411529351
C1=CC=CC2=C(NN)N=NC(NN)=C12,1.75677815238864
C3(S(N)(=O)=O)=CC=C(N2N=C(C(F)(F)F)C=C2C1=CC=C(C)C=C1)C=C3,1.75722319819504
C2=CC=CC=C2C1(C(=O)OCCN(CC)CC)CCCC1,1.76254725042997
C1(=O)C(CC)(C(C)CCC)C(=O)N=C(S)N1,1.76428514181158
c13c(C(\C(=C/N1C2CC2)C(O)=O)=O)c(c(c(c3F)N4C[C@@H](N[C@@H](C4)C)C)F)N,1.76960292838635
C2(C(=O)NC1CNCCC1)=CC(OC)=C(OC)C(OC)=C2,1.76988839961143
NC(=O)OC(C)C[N+](C)(C)C.[Cl-],1.77130510198949
O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)c4c(O)c3C(=O)c2c(C)c(C(O)=O)c(O)cc2C(=O)c3c(O)c4O,1.77166104755086
O[C@@]1(CCC4=O)[C@]2([C@H]4OC3=C5OC)C3=C(C=C5)C[C@H]1N(C)CC2,1.77208441066498
C1(NCCCC)=CC=C(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C=C1,1.78085133154773
C1CCC3C1CN(NC(=O)NS(=O)(=O)C2=CC=C(C)C=C2)C3,1.78302696049943
N[C@@H]2CC[C@H](O[C@@H]2O[C@@H]1[C@@H](N)[C@H](O)[C@H](OC)[C@@H](N(C)C(=O)CN)[C@H]1O)[C@@H](N)C,1.78385399308938
S=C1NC=NC2=C1N=CN2,1.7844092949327
O=C(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(O)=O)CS,1.78862573797335
C3=CC=C(C(O)(CCCN1CCCCC1)C2=CC=CC=C2)C=C3,1.79161371805974
C1CCCC(CC(C)NC)C1,1.79317674431943
O=C1NC(=O)NC(=O)C1(CC=C)CC=C,1.7960654436686
C1=CC=C2C(=C1)C(C(=O)OCC[N+](C)(CC)CC)C3=C(O2)C=CC=C3.[Br-],1.79947492730663
O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,1.80097254185656
C3=CC=C(CN1CC2=C(CC1)SC=C2)C(Cl)=C3,1.80111512762345
C3=CC=CC(CN1CCC2=C(C1)SC(N)=C2C(=O)OCC)=C3,1.80129103955199
C[C@]43CCC(=O)\C=C4\C[C@H](C)[C@@H]1[C@@H]3CC[C@]2(C)[C@@](C)(O)CC[C@@H]12,1.80137294468665
C2=C(OC)C=CC(CC(C)N(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)CC)=C2,1.80370904059885
C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(=O)CC)=C4,1.80486235632029
C1=C(Cl)C=CC(CC(C)(O)C(C)CN(C)C)=C1,1.80581267022093
Cl.Clc4ccc5Sc1ccccc1N(CCCN2CCC3(CC2)NC(=O)CS3)c5c4,1.80842651320609
C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,1.80843459730191
C1=CC=C3C(=C1)CC(N(CCCN(CC)CC)C2=CC=CC=C2)C3,1.80954220783818
O1C(CO)COC1CCI,1.80965095739037
C1C(OC(O1)C(C)I)CO,1.80965095739037
C2=CC=CC(NC(=O)C=CC1=CC=C(OC)C(OC)=C1)=C2C(O)=O,1.81601750443147
C2=CC=C(C(C(=O)SCCN(CC)CC)C1=CC=CC=C1)C=C2,1.81621955157089
C1(CN(C)C)=NC(CSCCNC(NC)=CN(=O)=O)=CS1,1.82145776744016
C1CCC(NC(=O)N(N=O)CCCl)CC1,1.82334267579409
C1=CC=C3C(=C1)C(=O)C(C2=CC=CC=C2)C3=O,1.8243754544603
C2=C(C(N)=N)C=C(O)C(C=CC1=CC=C(C(N)=N)C=C1)=C2,1.8275249082679
O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O,1.82775040598025
C1(=O)C(CC=C)(C(C)CC)C(=O)NC(=O)N1,1.82830049641758
C1(=O)C(CC)(C(C)=CCC)C(=O)NC(=O)N1,1.82830049641758
C1(=O)C(CC)(C(C)CCC)C(=O)N=C(O)N1,1.8321870043137
C1=CN=C2C(=C1)CC3=C(O2)C=CC(C(C)C(=O)O)=C3,1.83296616282875
CS(=O)(=O)Nc1cc2\C=C(/Nc2cc1)C(=O)N3CCN(CC3)c4ncccc4NC(C)C,1.83537309100289
O=C1C(C(O)=CC(O)=C2)=C2O[C@H]([C@](C=C5)=CC3=C5O[C@@H](CO)[C@H]([C@]4=CC(OC)=C(O)C=C4)O3)[C@H]1O,1.83834184798681
C2=CC(C1C(C(=O)OC(C)C)=C(C)NC(C)=C1C(=O)OCCOC)=CC(N(=O)=O)=C2,1.84348229592224
N\1(C(N(C(CC)C)/N=C/1)=O)c7ccc(N2CCN(CC2)c6ccc(OC[C@@H]5O[C@](c3c(cc(cc3)Cl)Cl)(Cn4ncnc4)OC5)cc6)cc7,1.8485791292275
C1=C(Cl)C=C3C(=C1)SC(=O)N3CC(=O)N2CCN(CCO)CC2,1.85228441949627
O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+],1.85277544108631
C1(C(C)C)=CC=CC(C(C)C)=C1O,1.85313996112155
C1=CC=C3C(=C1N)CN(C)CC3C2=CC=CC=C2,1.85472996030497
C1=CC(C(=O)NNC(C)C)=CC=N1,1.85544408952634
N2N(C)C(=O)C(OCC)=C(N1CCOCC1)C=2,1.85644579486004
[C@@]2\1(\C(=C/C(/C=C/1)=O)CC[C@@H]4[C@@H]2CC[C@@]3(OC(=O)CC[C@H]34)C)C,1.85755239418474
OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C,1.85786782035628
C1=CC=C3C(=C1)C=CC4=C(N3CCCN2CCN(CCO)CC2)C=CC=C4,1.86152946453333
C2(C1=CC=CC=C1)N=C(CCN(CC)CC)ON=2,1.86728900575997
C2(CN1CCOCC1)CCC3=C(C2=O)C(CC)=C(C)N3,1.86746585360447
O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,1.86836544809744
CC(=O)[C@@]3(O)CC[C@H]4[C@@H]5/C=C(/Cl)\C2=C\C(=O)[C@@H]1C[C@@H]1[C@]2(C)[C@H]5CC[C@]34C,1.87494657134303
N2(CCCN(C)C)C1=CC(Cl)=CC=C1CCC3=C2C=CC=C3,1.87797084278974
NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,1.88112682753231
C1=C(Cl)C=CC(NC(=N)NC(=N)NC(C)C)=C1,1.88192970838769
C2=CC=CC(OCCN(C)C)=C2CC1=CC=CC=C1,1.88469969031335
C2CN(CCCC)C(C(=O)NC1=C(C)C=CC=C1C)CC2,1.88600569906677
C1(O)=C(O)C=CC(CNNC(=O)C(N)CO)=C1O,1.88789966988341
C1=CC=C3C(=C1)N(CCC2CCCCN2C)C4=C(S3)C=CC(S(=O)C)=C4,1.88826256937186
O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O,1.88904875220331
OC(CC(C1)C)C(C1)C(C)C,1.89283839069298
[O-]C(N1)=NC(C(C(CCC)C)(CC=C)C1=O)=O.[Na+],1.89297599064355
C1=CC=C3C(=C1)N=C(N2CCN(C)CC2)C4=C(O3)C=CC(Cl)=C4,1.89548351963942
N1C(=O)NC(=O)C(CC=C)(C(C)C)C1=O,1.89618293314848
O[C@@H](CN1CCN(CC1)c2ccccc2)CO,1.89636102925095
C2(CC(O)=O)=CC=CC=C2NC1=C(Cl)C=CC=C1Cl,1.89747841618927
[O-][N+](OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)=O,1.89781478688393
C2(C1=CC=CC=C1)N=C(NCCN(CCCC)CCCC)ON=2,1.89823292164165
C1=C(CC(N)=O)C=CC(OCC(O)CNC(C)C)=C1,1.90298576989662
C1=C(Cl)C=C2C(=C1)C(NC(C)CCCN(CC)CC)=C3C(=N2)C=CC(OC)=C3,1.90304308065491
C3N(C(C1=CC=CC=C1)C2=CC=CC=C2)CCN(C)C3,1.90305848971845
C2=CC=CC(CC1=NCCN1)=C2,1.90367502172867
CC(=O)OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C,1.9057750553133
OC(=O)[C@@H](C(C)C)N(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)C(=O)CCCC,1.91227965798417
C2(O)=C(O)C=C(C(=O)C1=CC=C(C)C=C1)C=C2N(=O)=O,1.91410137827138
C2=CC=CC(C(S(=O)CC(N)=O)C1=CC=CC=C1)=C2,1.91427500359976
[C@]1([C@H](N(C)C)\C=C/CC1)(C(=O)OCC)c2ccccc2,1.91430665103971
O=C\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@H](O)CC[C@@H]23,1.91593645487033
C1([C@@H](CCCCCC)[C@H](C[C@@H](OC(=O)C(CC(C)C)NC=O)CCCCCCCCCCC)O1)=O,1.91709817407479
C2=C(OCC(F)(F)F)C=CC(OCC(F)(F)F)=C2C(=O)NCC1CCCCN1,1.91838970751983
Brc1ccccc1C[N+](C)(C)CC.[O-]S(=O)(=O)c1ccc(C)cc1,1.91840473860941
O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1,1.92110116198653
C1=CC=C3C(=C1)OC(CC)=C3C(=O)C2=CC(Br)=C(O)C(Br)=C2,1.92848124827996
C2=C(C(N)=N)C=CC(OCCCCCOC1=CC=C(C(=N)N)C=C1)=C2,1.92995438713821
C5(CN1C(CCCC)=NC2(C1=O)CCCC2)=CC=C(C4=CC=CC=C4C3NN=NN=3)C=C5,1.9330106387378
O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,1.93758776434799
C1(Cl)=C(S(N)(=O)=O)C=C2C(=C1)NC(CC)NC2=O,1.93956212379716
O=C1OC2=C(C=CC=C2)C=C1,1.94206065556676
C1(N)=NC(=O)C3=C(N1)NCC(CNC2=CC=C(C(=O)NC(C(O)=O)CCC(O)=O)C=C2)N3C=O,1.94206705893409
O=C(C)O[C@@H](CC)C(C[C@@H](N(C)C)C)(C2=CC=CC=C2)C1=CC=CC=C1,1.94632665025993
N1(CC(C)CN(C)C)C3=C(CCC2=C1C=CC=C2)C=CC=C3,1.94654348955276
O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1,1.95139163775176
C2=NC=CC(C(=O)NNCCC(=O)NCC1=CC=CC=C1)=C2,1.95226684428904
[Na+].[Na+].[O-]S(=O)CNc1ccc(cc1)S(=O)(=O)c2ccc(NCS([O-])=O)cc2,1.95273947234858
CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2C(C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]3O,1.95322953930086
[C@@]2\1(\C(=C/C(/C=C/1)=O)[C@H](C[C@@H]4[C@@H]2[C@H](C[C@@]3([C@](C(=O)CO)(O)CC[C@H]34)C)O)C)C,1.95328167157714
O=C1N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=CC(N)=N1,1.95462944888567
CC(C)=CCOC2=CC=C(C=CC(=O)C1=CC=C(OCC=C(C)C)C=C1OCC(O)=O)C=C2,1.95474744503931
[C@]43(\C(=C2\C(c1c(O)cccc1[C@](C2C[C@H]3[C@@H](/C(=C(\C4=O)C(NCN5CCCC5)=O)O)N(C)C)(O)C)=O)O)O,1.95660842518343
C1(S(N)(=O)=O)=CC(Cl)=C(Cl)C(S(N)(=O)=O)=C1,1.96208172183696
O[C@H]([C@H](O)CNCCCl)[C@H](O)[C@H](O)CNCCCl,1.9621384174346
O=S(C(C(OCC(CCCC)CC)=O)CC(OCC(CCCC)CC)=O)([O-])=O.[Na+],1.9624497461132
c23[C@H](c1cc(Cl)c(cc1)Cl)CC[C@@H](c2cccc3)NC,1.96360290520834
C2(N)=C(C)C=CC(S(=O)(=O)NC(=O)NC1CCCCC1)=C2,1.97087415158148
N2C(=O)C(C1=CC=CC=C1)OC=2N,1.97177908475264
C23C(c1cc5c(cc1[C@H]([C@H]2C(=O)OC3)c4cc(c(c(c4)OC)O)OC)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)c8sccc8)O)O,1.97223834245289
O[C@H]1CC[C@H]5[C@H]2Cc4ccc(OC)c3O[C@@H]1[C@]5(CCN2C)c34,1.9739646231456
C1=C(NC(C)=O)C=CC(C=NNC(N)=S)=C1,1.97551172972255
C4(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(CC)CC4CCN3CCOCC3,1.97601415377769
C1=CC=C2C(=C1)C(=CCCN(C)C)C3=C(S2)C=CC(Cl)=C3,1.9770507000204
[N+](O[C@H]2[C@@H]1[C@@H]([C@@H](O)CO1)OC2)([O-])=O,1.98031876856131
C[C@H](N(C)CC2=CC=CC=C2)CC1=CC=CC=C1,1.98110311233191
O=C1C(C(O)=C(C[C@](/C(C)=N/NC(C6=CC=CC=C6)=O)(O)C5)C([C@H]5O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)=C3O)=C3C(C2=C1C=CC=C2OC)=O.Cl,1.9887606423113
C4=CC=CC(C(C1=CC=CC=C1)N3CCN(CC=CC2=CC=CC=C2)CC3)=C4,1.99242262952844
COC2=CC1=C(C=C2)SC3=C(C=CC=C3)N1C[C@H](C)CN(C)C,1.99405367178505
O[C@@H]([C@H](C)NC)[C@]1=CC=CC=C1,1.99537821420736
CC(=O)O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,1.99667611064925
C1(S(=O)(=O)N)=C(C(F)(F)F)C=C2C(=C1)S(=O)(=O)NCN2,1.9977667540135
[C@@]2\1(\C(=C/C(/C=C/1)=O)[C@H](C[C@@H]4[C@@H]2[C@H](C[C@@]3([C@](C(COC(=O)C)=O)(O)CC[C@H]34)C)O)C)C,1.99948654173231
C3=CC=CC=C3C(=O)C1=CC=C2N1CCC2C(=O)O,2.00905742188443
CC(=O)NCC(O)=O.CC(=O)NCC(O)=O.NC(=N)c2ccc(/N=N/Nc1ccc(cc1)C(N)=N)cc2,2.0132775025561
C1=CC=C3C(=C1)C(C2=CC=CC=C2)C4=C3CCN(C)C4,2.01930054183054
C2=CC=C(C)C=C2NC1=C(S(=O)(=O)NC(=O)NC(C)C)C=NC=C1,2.01965884291065
C3=CC=C(C2(C(=O)OCC)CCN(CCC1=CC=C(N)C=C1)CC2)C=C3,2.024677826444
O=C(NC2=CC=CC=C2CCC3N(C)CCCC3)C1=CC=C(OC)C=C1,2.024677826444
C1(=O)C(C(C)CC)(CC)C(=O)NC(=O)N1,2.02580878196395
C2=CC=C(C(O)(CC[N+](CC)(CC)CC)C1CCCCC1)C=C2.[Cl-],2.02652178064969
C1(Cl)=CC=C3C(=C1)N=CC=C3NC2=CC(CN(CC)CC)=C(O)C=C2,2.02883638099001
[Na+].NC(=O)N\N=C1/C=C\2/CC(N(C)C/2=C\C1=O)S([O-])(=O)=O,2.03110254588426
O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,2.03147448246876
[C@]13([C@@](C(=O)CO)(CC[C@H]1[C@@H]2CCC=4[C@@]([C@H]2[C@H](C3)O)(\C=C/C(C=4)=O)C)O)C,2.03439356708823
C2=CC=NC(N(C(C)CN1CCCCC1)C(=O)CC)=C2,2.04200689575876
C=1C(=O)\C=C2/[C@](C)(C=1)[C@@H]3[C@@H](C[C@@H]2C)C4[C@](C)(C[C@H]3O)[C@](C(=O)COC(=O)C)(OC(=O)CC)CC4,2.05433058929207
OC(=O)CCC(=O)O[C@H]3CC[C@]2(C)[C@H]4C(=O)/C=C1/[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]1(C)[C@]4(C)CC[C@H]2C3(C)C)C(O)=O,2.05748093786219
N/1C(N(\C=C\1)C)=S,2.05753222017745
OC1=CC([C@@]3(C)[C@@H](C)[C@@](N(C\C=C(C)/C)CC3)([H])C2)=C2C=C1,2.05755014473361
C1=CC=C(C(F)(F)F)C=C1CC(C)NCC,2.06306554829845
O[C@@H]3C\C4=C\C[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)[C@@]4(C)CC3,2.06511686800242
C1(CC(C)CN(C)C)C3=C(CCC2=C1C=CC=C2)C=CC=C3,2.06958785969829
C1=CC=C2C(=C1)C(=CCCN(C)C)C3=C(SC2)C=CC=C3,2.0725318437497
C1N(C(=O)CCBr)CCN(C(=O)CCBr)C1,2.07439490712507
C2CCCC(NC)(C1=C(Cl)C=CC=C1)C2=O,2.07504529885675
[Na+].[O-]C(=O)CCC(=O)OCC(=O)[C@@]4(O)CC[C@H]3[C@@H]2C[C@H](C)\C1=C\C(=O)/C=C\[C@]1(C)[C@H]2[C@@H](O)C[C@@]34C,2.07580524003934
C1=C(C(C)C)C=C2C(=C1)OC3=C(C2=O)C=C(C(=O)O)C(N)=N3,2.0767035774173
C1=CC=C3C(=C1)CCC4=C(N3CCCN(C)CC(=O)C2=CC=C(Cl)C=C2)C=CC=C4,2.0781028372458
O=[C@](COC(C)=O)[C@](CC4)(O)[C@]2(C)[C@]4([H])[C@]1([H])CCC([C@@](C=C3)(C)[C@]([H])1[C@@H](O)C2)=CC3=O,2.082300826143
C4=C(OC)C(NC1C3C(N=C2C=1C=CC=C2)=CC=CC=3)=CC=C4NS(=O)(=O)C,2.08435436324721
CN(C)CCOc1ccc(cc1)/C(c2ccccc2)=C(/CCCl)c3ccccc3,2.08603860380652
O=C\1CC[C@H]5C(=C/1)/CC[C@@H]2[C@@H]5CC[C@]3(C)[C@H](CC[C@@H]23)OC(=O)CCc4ccccc4,2.08667727362935
C1=CC=CC=C1CCNC(=N)NC(N)=N,2.08958700708983
C3=CC=C(C(O)(C(=O)OC1C[N+](C)(C)CCC1)C2=CC=CC=C2)C=C3.[Br-],2.10115652771686
CC12/C=C\C(CC1)(CC2)C(=O)O[C@H]4CC[C@H]5[C@@H]6CC\C3=C\C(=O)CC[C@@H]3[C@H]6CC[C@]45C,2.1034847659268
CCCCCCCCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@@H]1[C@H]4CC[C@]23C,2.10965571714966
Oc1ccc(cc1NC=O)[C@@H](O)CN[C@H](C)Cc2ccc(OC)cc2,2.11055800991963
C1(S(N)(=O)=O)=C(Cl)C=C3C(=C1)S(=O)(=O)NC(CSCC2=CC=CC=C2)=N3,2.11297653604275
C1(=O)N(C)C(=O)NC(=O)C1(C(C)C#CCC)CC=C,2.11777544756348
C1=C(Cl)C=C3C(=C1)N(CC(F)(F)F)C(=O)CN=C3C2=CC=CC=C2,2.12094122023285
[C@H]1(C[C@H]1N)c2ccccc2,2.12447272756079
NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,2.12587361255801
C2=CC(C(OCCN(C)C)C1=CC=C(Br)C=C1)=CC=C2,2.12613244670901
C1=CC=CC(CC(N)C)=C1,2.13099667126199
N[C@@H](C)Cc1ccccc1,2.13099667126199
COc3ccc4C[C@H]1N(C)CC[C@@]2(CCCC[C@@H]12)c4c3,2.13257536707454
C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl,2.13265113218959
C1=CC(N)=CC=C1C(=O)OCC,2.13880618779773
CC(C)(C)CC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,2.13897752464566
C1=C(OC)C=C3C(=C1)N(C(=O)C2=CC=C(Cl)C=C2)C(C)=C3CC(=O)OCC(O)=O,2.14178800461751
C(C(COC(=O)C1=CC=CN=C1)(COC(=O)C2=CC=CN=C2)COC(=O)C3=CC=CN=C3)OC(=O)C4=CC=CN=C4,2.14342301699766
C1=CC=C3C(=C1)N(C(=O)CN2CCN(C)CC2)C4=C(NC3=O)C=CC=N4,2.14786464047843
C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(S2)C=CC(C(F)(F)F)=C3,2.14911692697476
C2CNC(C)C(C1=CC=CC=C1)O2,2.15165883421754
C1=CC=C3C(=C1)N(C2=CC=C(Cl)C=C2)C5C(=N3)C=C(NC4=CC=C(Cl)C=C4)C(=NC(C)C)C=5,2.15278069910653
c12[C@H]([C@@H](C(=O)NNCC)[C@@H]([C@H](c1cc3c(c2)OCO3)O)CO)c4cc(c(c(c4)OC)OC)OC,2.1537952782079
ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,2.15641738929599
O=[C@](COC(CCC([O-])=O)=O)[C@](CC4)(O)[C@]2(C)[C@]4([H])[C@]1([H])CCC([C@@](C=C3)(C)[C@]([H])1[C@@H](O)C2)=CC3=O.[Na+],2.16105183304354
O=C(C(CCC)CCC)O[C@@H]1C[C@@H](CC2)[N@+](C)(C)[C@H]2C1.[Br-],2.16118283950385
CC(=O)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C)OC(=O)CCCC,2.16472530065731
O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,2.16641537967634
C1[C@@]([C@@H]([C@H]([C@H](O1)O[C@H]3[C@@H](C[C@@H]([C@@H](OC2O\C(CN)=C/CC2N)[C@@H]3O)N)N)O)NC)(O)C,2.17369738571609
CN(C)C(C)=O,2.17445130599001
N[C@H]1[C@H](O[C@H]2OC[C@@](O)(C)[C@H](NC)[C@H]2O)[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C1,2.17564926987486
OC(/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC(C)1C)=O,2.17672070340945
N[C@@H]3CC[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,2.17755100502714
C3(=O)N(CC)C(CC)=NN3CCCN2CCN(C1=CC(Cl)=CC=C1)CC2,2.17945012218696
C2=CC=CC(C(CC(C)N(C)C)(C(CC)OC(=O)C)C1=CC=CC=C1)=C2,2.18103072056187
C2=CC=CC(OCC(C)N(CCCl)CC1=CC=CC=C1)=C2,2.18159548351074
C1(OC)=C(OC)C=C3C(=C1)C(CC)C(C)=NN=C3C2=CC=C(OC)C(OC)=C2,2.18463788156143
C1=CC=C3C(=C1)N(CCCN2CCC(CCO)CC2)C4=C(S3)C=CC(C(C)=O)=C4,2.18687827842077
N[C@H]1[C@H](O[C@H]2OC[C@@](O)(C)[C@H](NC)[C@H]2O)[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C1,2.18899298130602
C1=CC=C5C(=C1)SN=C5N4CCN(CCC2=C(Cl)C=C3C(=C2)CC(=O)N3)CC4,2.18937110658487
C1=CC=C4C(=C1)SC(=CC=CC=CC2SC3=C([N+]=2CC)C=CC=C3)N4CC.[I-],2.19228491861056
NCCC(O)(P(O)(=O)O)P(O)(=O)O,2.19510495430439
C1C=CC2=C(C=1)CCC3=C(C2=CCCNC)C=CC=C3,2.19786094664713
N[C@H]1[C@H](O[C@H]2OC[C@@](O)(C)[C@H](NC)[C@H]2O)[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)NC)CC[C@H]3N)[C@@H](N)C1,2.20193889866492
OC1=C(O)C=CC2=C1C4=C3[C@@](N(C)CCC3=CC=C4)([H])C2,2.20431884789193
C(=O)(O)CC(C1=CC=C(Cl)C=C1)CN,2.20587316854938
C[C@@H]3O[C@]1(CS3)C2CCN(CC2)C1.C[C@@H]6O[C@]4(CS6)C5CCN(CC5)C4.O.Cl.Cl,2.2126875988523
C1=CC=CC(CC(C)(C)NC)=C1,2.21287814287337
O=C(COC(CCCCCCC(N(C)CCS([O-])(=O)=O)=O)=O)[C@]2(O)[C@@]1(C)C[C@H](O)[C@]([C@](C[C@@H]4C)([H])[C@@]([H])1CC2)([H])[C@](C=C3)(C)C4=CC3=O.[Na+],2.2147864997102
C1=CC=CC(C(=O)C(C)N(CC)CC)=C1,2.21547060155163
C1N([C@H](c3c(C1)cc2OCOc2c3OC)[C@@H]5c4ccc(c(c4C(O5)=O)OC)OC)C,2.21845202022687
C2=CC=CC=C2C1(C(=O)OCCOCCN(CC)CC)CCCC1,2.22202031415999
[Na+].[Na+].[O-]S(=O)(=O)c1cc(ccc1O)C3(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)S([O-])(=O)=O,2.22427249063314
C1=C(Cl)C=CC(CC(C)(C)N)=C1,2.2306330553681
C1=CC=CC(CCNC)=N1,2.23106888110904
C1=CC2=C(C=C1)N(CC(C)N(C)C)C3=C(S2)C=CC=C3,2.23124228668397
OC1=C3C([C@]([C@H]4O3)5[C@](C=C[C@@H]4O)([H])[C@H](N(C)CC5)C2)=C2C=C1,2.23264262420668
Clc1cc(c(O)c(c1)c2cc(Cl)cc(c2O)[N+]([O-])=O)[N+]([O-])=O,2.23690469447401
O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C,2.23731170058404
ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,2.2384134843022
C4=C(Cl)C=CC(C(C1=CC=CC=C1)N3CCN(CC2=CC=C(C(C)(C)C)C=C2)CC3)=C4,2.23857599053968
C2=CC=C(C(O)(CCN(C)C)C1=CC=CC=C1Cl)C=C2,2.23938161026733
C1=CC=C2C(=C1)C4N(C3=C(C2)C=CC=C3)CCN(C)C4,2.24611236958146
C1=CC=C2C(=C1)N(CC(C)CN(C)C)C3=C(S2)C=CC=C3,2.25214882571475
CC(=O)[C@@]53O[C@@](C)(O[C@@H]5C[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@@]23C)c6ccccc6,2.25391320015934
C1=C(Cl)C=C3C(=C1)N=C(NC)CN(=O)=C3C2=CC=CC=C2,2.25404976200469
S2C(CCO)=C(C)[N+](CC1=CN=C(C)N=C1N)=C2.[Cl-],2.25557230462407
O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c2ccccc2)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)\C(=C3/C)C4(C)C)c7ccccc7,2.25654897527441
[O-][N+](OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O)=O,2.25744868724104
O=C2C[C@@H]3CC[C@H]1[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]1[C@@]3(C)C[C@H]2C,2.26082358570456
CC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2ccccc2C(=O)c3c(O)c5C4,2.26542397841305
[Na+].[Na+].[O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c2ccc(cc2)/N=N/c4cc(c3ccccc3c4N)S([O-])(=O)=O)c(N)c6ccccc56,2.26899161504355
C1(=S)N(C)C=CN1C(=O)OCC,2.27005314130238
C[C@]43CCC(=O)\C=C4\CC[C@@H]1[C@@H]3CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C,2.27205824776438
C3=C(F)C=CC(C(=O)C1=CC=C2C(=C1)NC(NC(=O)OC)=N2)=C3,2.27322061176648
O[C@@H]2CC[C@@H](NCc1cc(Br)cc(Br)c1N)CC2,2.27657992080427
C(C1=CC=CC=C1)(C2=CC=CC=C2)=C3CC[N+](CC)(CC)C3C.[Br-],2.28597162627144
[C@]24([C@@](C(COC(=O)CCCc1ccc(cc1)N(CCCl)CCCl)=O)(CC[C@H]2[C@@H]3CCC=5[C@@]([C@H]3[C@H](C4)O)(\C=C/C(C=5)=O)C)O)C,2.28822477976048
NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl,2.29878567915221
O[C@@H](CNC)c1cc(O)ccc1,2.30260431072475
O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC,2.30479751971152
C2=CC=C(Cl)C(N(CC=C)C1=NCCN1)=C2Cl,2.30776574144115
[C@]([C@H](CN(C)C)C)(OC(=O)CC)(Cc1ccccc1)c2ccccc2,2.30808641325721
O=[C@](COC(COC(CCCCCCCCCCCCCCCCC)=O)=O)[C@](CC4)(O)[C@]2(C)[C@]4([H])[C@]1([H])CCC([C@@](C=C3)(C)[C@]([H])1[C@@H](O)C2)=CC3=O,2.31320960209335
C3=C(Cl)C=CC(CC(=CCN1CCCC1)C2=CC=CC=C2)=C3,2.31785223325038
CCC(=O)O[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]2[C@H]3CC[C@H]1CC(=O)[C@H](C)C[C@@]12C,2.33422510605912
C1=CC(O)=CC(C(O)CNCC)=C1,2.33758892322048
COc1cc(cc(OC)c1O)[C@@H]5c2cc7OCOc7cc2C(O[C@@H]3O[C@@H]4CO[C@@H](C)O[C@H]4[C@H](O)[C@H]3O)C6COC(=O)[C@H]56,2.33842447003098
O[C@@H](CNC(C)(C)C)COC1=CC=CC=C1C2CCCC2,2.34068017136805
C1=CC=C(Cl)C(CC(C)(C)N)=C1,2.34341180944826
C1(CCN)C=CNN=1,2.34692016029307
CC(=O)OCC(=O)[C@H]2CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C,2.34840721765049
OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4,2.34960866463728
OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4,2.34960869659894
C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(Cl)=C4,2.35008854186907
C2=C(O)C=CC(C(O)C(C)NC(C)COC1=CC=CC=C1)=C2,2.35526296049842
C2(OC)=CC=C(CN(CCN(C)C)C1=NC=CC=C1)C=C2,2.35851960781508
[O-]C(=O)c4cc1ccccc1c(Cc2c3ccccc3cc(C([O-])=O)c2O)c4O.CN(C)c1ccc2[n+](C)c(ccc2c1)/C=C/c4cc(C)n(c3ccccc3)c4C.CN(C)c1ccc2[n+](C)c(ccc2c1)/C=C/c4cc(C)n(c3ccccc3)c4C,2.36225429711907
C2(CNNC(=O)C1C=C(C)ON=1)=CC=CC=C2,2.36408271798567
C2(C(F)(F)F)=CC=C(OC(CCNC)C1=CC=CC=C1)C=C2,2.3665649665944
C2(C(=O)OCCN(CC)CC)(C1CCCCC1)CCCCC2,2.36679034925264
C2=CC=CC(C(C(=O)OC)C1CCCCN1)=C2,2.36792620565484
C4=C(Cl)C=CC(C(C1=CC=CC=C1)N3CCN(CC2=CC=CC(C)=C2)CC3)=C4,2.36940283561833
C4=CC=CC(C(O)(C1=CC=CC=C1)C3CCN(CCCC(O)C2=CC=C(C(C)(C)C)C=C2)CC3)=C4,2.3726114260848
C1(C)=C(OC)C=C(C)C(C=CC(C)=CC=CC(C)=CC(=O)OCC)=C1C,2.37350354085542
C1CCCCCN(CCNC(N)=N)C1,2.37669628434901
O=CN(/C(C)=C(CCO)/SSCC2OCCC2)CC1=C(N)N=C(C)N=C1,2.37775904135868
C1=CC=CC(CC(C)(C)N)=C1,2.37798427022587
C3(C)=C(C(=O)OC)C(C1=CC=CC(N(=O)=O)=C1)C(C(=O)OCCN(C)CC2=CC=CC=C2)=C(C)N3,2.3797812221162
C3=CC=CC(C(Cl)=C(C1=CC=CC=C1)C2=CC=C(OCCN(CC)CC)C=C2)=C3,2.38576634476931
N\1=C3/SCCN3C[C@@H]/1c2ccccc2,2.38960504071556
C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(C(=O)CCC)=C4,2.38963015938287
C1C=CC(OCC(O)CNC(C)C)=C2C=1NC=C2,2.39501309872043
C1=CC=C2C(=C1)C3(CNC)C4=C(C2CC3)C=CC=C4,2.39680965122731
C2(N)C(=O)NC=C(C1=CC=NC=C1)C=2,2.39723984828832
N4(CC3C=CC(C2C(C1NN=NN=1)=CC=CC=2)=CC=3)C(CO)=C(Cl)N=C4CCCC,2.40353212000425
OC(C(=O)OCCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3,2.40689615214061
OC(CN1CC[N+](C)(C)CC1)(c2ccccc2)C3CCCCC3.[O-]S(=O)(=O)OC,2.40932144852003
Clc1ccccc1[C@H](N2Cc3ccsc3CC2)C(=O)OC,2.41070536560867
C1(C)=C(OC)C=C(C)C(C=CC(C)=CC=CC(C)=CC(O)=O)=C1C,2.41687917392253
C1=CC=C2C(=C1)C(CCCNC)C3=C(C=C2)C=CC=C3,2.42057741779471
[Br-].C3C(OC)CC(=C(C1=CC=CS1)C2SC=CC=2)C[N+]3(C)C,2.42639920869351
Oc1ccc(C[C@](C)(NN)C(O)=O)cc1O,2.43390365833572
O[C@H]3[N+]1(CCC)[C@H](C6)C2[C@H](O)[C@]46[C@](N(C)C5=C4C=CC=C5)([H])[C@H]1C[C@H]2[C@@H]3CC,2.44378668436519
C1(N)=CC=C3C(=C1)C(=O)N(C2=CC=CC=C2C)C(CF)=N3,2.45224703441551
N3C(C2=CC(S(=O)(=O)N1CCN(C)CC1)=CC=C2OCC)=NC4=C(C3=O)N(C)N=C4CCC,2.45358966643241
C1(O)=CC=CC([N+](C)(C)CC)=C1.[Cl-],2.45959308719796
C1=CC=C2C(=C1)N(CC(C)N(C)C)C3=C(S2)C=CC(S(=O)(=O)N(C)C)=C3,2.46893636375286
CC(C)[C@H]3c4ccc(F)cc4CC[C@]3(OC(=O)COC)CCN(C)CCCC=1Nc2ccccc2N=1,2.47243999597895
C1=CC=C4C(=C1)NC(=O)N(CCN3CCC(C(=O)C2=CC=C(F)C=C2)CC3)C4=O,2.47321444080883
C1=CC=C3C(=C1)N(CCCN2CCN(CCOC(C)=O)CC2)C4=C(S3)C=CC(Cl)=C4,2.4732487799992
COC(=O)[C@@H]4c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3[C@H](C[C@]4(O)CC)O[C@@H]7O[C@@H](C)[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]5CCC(=O)[C@H](C)O5)[C@H](C)O6)[C@H](C7)N(C)C,2.478121616953
C2=C(CNC1=CC(OC)=C(OC)C(OC)=C1)C(C)=C3C(=C2)N=C(N)N=C3N,2.48115777533547
C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23,2.48310939973944
C2=CC(C(C1=CC=CC=C1)OCCN(C)C)=CC=C2,2.48649892241288
C1CCC(C)=C(C=CC(C)=CC=CC(C)=CCO)C1(C)C,2.49468191671149
O[C@H](COc1nsnc1N2CCOCC2)CNC(C)(C)C,2.500263459542
N2=C(C1=CC=CC=C1Cl)C3=C(N(C)C(=O)C2)SC(CC)=C3,2.5035470558556
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]3CCc2ccccc2N(CC(O)=O)C3=O,2.50401533167566
CN(C)CCCC1(C3=CC=C(F)C=C3)OCC2=CC(C#N)=CC=C21,2.51107005926528
O=S1(C(SC(S(N)(=O)=O)=C2)=C2[C@@H](NCC)C[C@@H]1C)=O,2.51113444627275
O=C1N(C2=CC=C(C=C2C(=NC1)C3=CC=CC=C3)Cl)CC4CC4,2.51162818813202
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-],2.51648128653264
[C@@]12(c3c(NC(CN1C[C@H](O2)C)=O)ccc(c3)Cl)c4ccccc4,2.51692227224822
N2(C([C@@H](N[C@H](C(=O)OCC)CCc1ccccc1)C)=O)[C@@H](Cc3c(C2)cccc3)C(=O)O,2.51813390203212
OC[C@H](c1ccccc1)C(=O)O[C@@H]2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)CCCC.[Br-],2.51996726767489
C1(OC)C=C2C(=C(NC(C)CCCN)C=1)N=CC=C2,2.53881952987136
C2=C(Cl)C(S(=O)(=O)N)=CC(C(=O)NN1C(C)CCCC1C)=C2,2.53888137574063
C2(=O)CCC(CCN(CC)CC)(C1=CC=CC=C1)C(=O)N2,2.53932715389672
C3=CC(F)=CC=C3OCCCN2CCC(NC(=O)C1=CC(Cl)=C(N)C=C1OC)C(OC)C2,2.54448344650111
Cc3ccsc3C(=C\CCN1C[C@@H](CCC1)C(O)=O)\c2sccc2C,2.54528167577979
C1=CC=C2C(=C1)C4N(C3=C(C2)C=CC=N3)CCN(C)C4,2.54876250946884
O[C@@]1(CC[C@@H]4O)[C@]2([C@H]4OC3=C6O)C3=C(C=C6)C[C@H]1N(CC5CCC5)CC2,2.55320725816226
C1=CC=C2C(=C1)C(C(=O)OCC[N+](C)(C(C)C)C(C)C)C3=C(O2)C=CC=C3.[Br-],2.55474900477556
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,2.55668334671377
[Cl-].[Cl-].Clc2ccccc2C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC,2.56152318484332
C1=C(C2CCCCC2)C(Cl)=CC3=C1CCC3C(=O)O,2.57019078512327
C1=CC=CC(OCC(O)CNC(C)(C)C)=C1C#N,2.57088726480389
OC(P(O)(O)=O)(CCCN)P(O)(O)=O,2.57224099297276
C2=C(O)C=CC(C(O)C(C)NC(C)CCC1=CC=CC=C1)=C2,2.57317239789641
C3(=O)C(C1=CC=CC=C1)=C(C2C=CC(S(=O)(=O)C)=CC=2)CO3,2.57677628285835
C2=CC=CC(C(CCN(C)C)C1=CC=CC=C1)=N2,2.58495218325025
C3C4(CC(=O)N(CCCCN2CCN(C1=NC=CC=N1)CC2)C3=O)CCCC4,2.5860279198166
C1=CC=C6C(=C1)N=C(C2=CC5=C(C(C)=C2)N=C(CCC)N5CC4=CC=C(C3=CC=CC=C3C(O)=O)C=C4)N6C,2.58763240335619
N1(C)C(=O)N(C)C3=C(C1=O)N(CCCNCC(O)C2=CC(O)=CC(O)=C2)C=N3,2.59040232660412
ClCCN(C)CCCl,2.59121658350083
c2(C(=O)CCN[C@H]([C@@H](c1ccccc1)O)C)cc(OC)ccc2,2.59299628375666
BrC=7Nc1cccc\6c1C=7C[C@@H]2C/6=C/[C@H](CN2C)C(=O)N[C@@]3(O[C@]5(O)N(C3=O)[C@@H](CC(C)C)C(=O)N4CCC[C@H]45)C(C)C,2.59325588083313
FC3=CC=[C@@](C=C3)[C@H]4[C@@H](CNCC4)COC2=CC1=C(C=C2)OCO1,2.59703297719005
N2(C([C@@H](CSC([C@H](NC(=O)C1CCCCC1)C)=O)C)=O)[C@H](C(=O)O)CCC2,2.60044674335099
Brc1ccc(cc1)[C@H](CCN(C)C)c2ccccn2,2.60102658052721
[C@]325c1c4c(OC)ccc1C[C@H]([C@@H]2CCC([C@@H]3O4)=O)N(CC5)C,2.60113865787181
C1CC2C(C)(C)C(C)(NC)C1C2,2.60333688568378
C1=CC=C3C(=C1)C(O)(C2=CC(S(N)(=O)=O)=C(Cl)C=C2)NC3=O,2.60925499427186
N2C=C(C(=O)OCC)N(C(C)C1=CC=CC=C1)C=2,2.60975273245432
O[C@@]1(CC4)[C@]2([C@H](C4=C)OC3=C6O)C3=C(C=C6)C[C@H]1N(CC5CC5)CC2,2.61010279170091
C1=CC=C2C(=C1)N(CC(C)N(C)C)C3=C(S2)C=CC(C(=O)CC)=C3,2.61144961512657
F\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](O)[C@@H](CO)O2,2.61312346788303
c1(n(cnc1)C)C[C@@H]2[C@@H](C(=O)OC2)CC,2.61963502557921
C2C(Cl)=C(NC1=NCCN1)C3C(C=2)=NSN=3,2.62618859446465
O=C(CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)N2C[C@@H](C[C@H]2C(O)=O)C3CCCCC3,2.62716750233193
CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3,2.63032295183138
OCC1=C(C(=C(C(=C1)/N=N/C2=C3C=CC=CC3=C(C=C2)S(=O)(=O)[O-])O)/N=N/C4=C5C=CC=CC5=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],2.6385292834168
[I-].[I-].[I-].CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,2.64910553256076
O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,2.65070092786599
OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C,2.65224053384531
C2CC2COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,2.66361724678292
[C@@]42([C@H]([C@@H]1CCC=3[C@@]([C@H]1C(C2)=O)(\C=C/C(C=3)=O)C)C[C@@H]([C@@]4(C(=O)CO)O)C)C,2.66798349532877
OC1=C3C([C@]([C@H]4O3)5[C@](C=C[C@@H]4O)([H])[C@H](N(CC=C)CC5)C2)=C2C=C1,2.6691578229422
CC(=O)OC(C)C[N+](C)(C)C.[Cl-],2.67142596470914
C2(Br)=CC(Br)=C(N)C(CN(C)C1CCCCC1)=C2,2.67224798699109
S=P(N1CC1)(N1CC1)N1CC1,2.67490314499091
[C@@H]12C=6CN7[C@@H](C1)[C@@]4([C@@H]3[C@@H]2[C@H](CC(N3c5ccccc45)=O)OCC=6)CC7,2.67918329373063
COc4cc5CCN[C@H](C[C@H]1C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1CC)c5cc4OC,2.68181891705397
C1=CC=C4C(=C1)NC(=O)C4(C2=CC=C(OC(=O)C)C=C2)C3=CC=C(OC(C)=O)C=C3,2.68294465751574
CC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4,2.68881509198453
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,2.69245780822143
CN(C)CC(C)CN2c1ccccc1S(=O)(=O)c3ccccc23,2.69497269384527
C3=C(Br)C=CC(C2(O)CCN(CCCC(=O)C1=CC=C(F)C=C1)CC2)=C3,2.70293011839172
C1SC(N=C(N)N)=NC=1CSCCC(N)=NS(N)(=O)=O,2.70407767837051
[Br-].C=CC[N+]1(CCCC1)[C@H]6C[C@@H]5[C@](C)(CC[C@H]2[C@H]5CC[C@H]3C[C@H](O)[C@H](C[C@]23C)N4CCOCC4)[C@H]6OC(C)=O,2.70591943461843
[Na+].[Na+].[O-]C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C=2c3cc(I)c([O-])c(I)c3OC=1C=2\C=C(\I)C(=O)C=1I,2.70656259459055
O=S(=O)(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)c2ccc(F)cc2,2.71320039228371
CN(=O)(CCCl)CCCl.Cl,2.71707497832605
O=C(CC)O[C@@]1([C@@]2=CC=CC=C2)[C@@H](C)CN(C)CC1,2.7182679539597
C1(OC)=CC=C4C(=C1)C(=O)N(CCC3=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C3)C(=O)C4(C)C,2.72233147261074
C2(S(N)(=O)=O)=C(Cl)C=C(O)C(C(=O)NC1=C(C)C=CC=C1C)=C2,2.72586830398294
CN(C)CC\C2=C\Nc1ccc(cc12)Cn3cncn3,2.73133868783503
OP(O)(=O)OC[C@H]3O[C@@H](n2cnc1c(N)nc(F)nc12)[C@@H](O)[C@@H]3O,2.73259796750554
Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3,2.73620840008327
CN3[C@@H]1CC[C@H]3CC(C1)OC(=O)C(O)c2ccccc2.BrC,2.74440601625631
O=C(O)[C@@H]2CCCN2C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC,2.75157768354604
FC(F)OC(C=C2)=CC1=C2NC(S(CC3=NC=CC(OC)=C3OC)=O)=N1,2.75949207162541
C2=CC4=C(C(=C1CCN(C)CC1)C3=C2C=CC=C3)C=CC=C4,2.75951394877899
[C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@@]4(O)C)C,2.76106202363325
C2=CC(C(C(C)CC)C(=O)OC1CCN(C)CC1)=CC=C2,2.76254725042997
C2(C)=C(C(=O)OC)C(C1=CC=CC=C1N(=O)=O)C(C(=O)OCC(C)C)=C(C)N2,2.76516944384227
C1=CC=C3C(=C1)N(CC2CCN(C)C2)C4=C(S3)C=CC=C4,2.7729518566616
c1(c(cc2c(c1)C[C@@H](C(=O)O)N(C2)C([C@@H](N[C@H](C(=O)OCC)CCc3ccccc3)C)=O)OC)OC,2.77707945124058
C6=CC(C4N(N=NN2C(C1=CC=CC=C1)=C(C)[N+]3=C2C=CC=C3)C5=[N+](C=4C)C=CC=C5)=CC=C6.[Br-].[Br-],2.78128016169441
[C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@@]4(O)CC)C,2.78168502042656
C3=CC(C1=CC=NC2N1N=CC=2C#N)=CC(N(CC)C(=O)C)=C3,2.78580502061646
O[C@H]3[C@@H](N)[C@H](O)[C@@H](C)O[C@H]3O[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(O)=O)[C@H](C1)O2,2.78961784181537
O=C(C[C@@H](C[C@@H](/C=C/C1=C(C2=C(N1C(C)C)C=CC=C2)C3=CC=C(C=C3)F)O)O)O,2.79020801521746
O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],2.79097444600399
C(=O)(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)CC,2.79161371805974
CC(=O)[C@H]2CC[C@H]3[C@@H]4\C=C/C1=C/C(=O)CC[C@@]1(C)[C@@H]4CC[C@]23C,2.79580471457595
O=C(C(C)(C)CC)O[C@@H]1[C@@]2([H])C(C=C[C@H](C)[C@@H]2CC[C@H]3OC(C[C@H](O)C3)=O)=C[C@H](C)C1,2.79763832141398
C1(OC)=CC=C(OC)C(C(O)C(C)N)=C1,2.80236806704139
C\2=1[C@H]([C@@H](OC(=O)[C@H](CC)C)C[C@@H](C=1)O)[C@@H](CC[C@H](C[C@H](CC(O)=O)O)O)[C@H](/C=C/2)C,2.80378023978077
C2=CC=C(C(C)(C1=NC=CC=C1)OCCN(C)C)C=C2,2.81182148228417
C(=CCN1CCCC1)(C2=CC=C(C)C=C2)C3=CC=CC(C=CC(O)=O)=N3,2.81539850266468
C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(S(=O)(=O)N(C)C)=C4,2.82582127932025
C1=C(O)C=CC(OCC(O)CNC(C)C)=C1,2.83028642352408
C3=CC=C(C(O)(C(=O)OCC1=NCCCN1C)C2CCCCC2)C=C3,2.83815356220824
C1=CC=C3C(=C1)OC(=O)C(C(CC)C2=CC=CC=C2)=C3O,2.84559074669992
n\24c1c(CCN3[C@H]1[C@](/C=C/2C(=O)OCC)(CCC3)CC)c5c4cccc5,2.84566106651684
CCCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCc1cc(O)ccc1[C@H]4CC[C@]23C,2.85308755633529
[C@]325c1c4c(O)ccc1C[C@H]([C@@H]2CCC([C@@H]3O4)=O)N(CC5)C,2.8532991040263
C2=CC=C(C(OCCN(C)C)C1=CC=C(Cl)C=C1)N=C2,2.86151628003006
C1=CC=C2C(=C1)C4=C(N2C)CCC(CN3C(C)=NC=C3)C4=O,2.86534528763025
C1=CC=C3C(=C1)N=C(S(=O)CC2=NC=CC(OCC(F)(F)F)=C2C)N3,2.86848158516326
C[C@]41/C=C\C(=O)\C=C4\C(=C)C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12,2.86982313112774
O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O,2.87663795584249
O=c(Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3)c5ccccc5,2.87678115699573
C2=CC(N1C(N)=NC(N)=NC1(C)C)=CC=C2Cl,2.87846548406711
CC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(O)cccc2C(=O)c3c(O)c5C4,2.88058806849017
CCC(=O)Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@H](CC[C@@H]12)OC(=O)CC)c4cc3,2.88593591789401
CCCCCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCc1cc(O)ccc1[C@H]4CC[C@]23C,2.88598455056226
C3=CC(F)=C(C1=NCC(=O)N(CCN(CC)CC)C2=C1C=C(Cl)C=C2)C=C3,2.88972539318217
Oc4cc5CC[C@@H]1[C@H](CC[C@]2(C)[C@H](CC[C@@H]12)OC(=O)CCC3CCCC3)c5cc4,2.8993413547003
C2=CC(C(C1=CC=C(Br)C=C1)CCN(C)C)=NC=C2,2.90205657619119
C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(SCC)=C4,2.90267260321109
O=[C@](O)[C@H]2N(C([C@H](C)N[C@H]([C@@](OCC)=O)CCC3=CC=CC=C3)=O)[C@@]1([H])CCCC[C@@]([H])1C2,2.90728343267824
C2(C(=O)NC1=CC=C(C(F)(F)F)C=C1)C=NOC=2C,2.90925279550499
CC(C)(C)c1cc(O)ccc1O,2.91964544393229
C1=C(N(=O)=O)C=C3C(=C1)NC(=O)CN=C3C2=CC=CC=C2,2.92667321961068
C3N(C)CCC(OC(C1=CC=CC=C1)C2=CC=CC=C2)C3,2.92686754360411
C5=CC=CC(C)=C5S(=O)(=O)NC(=O)C4=CC=C(CC1=CN(C)C3=C1C=C(NC(=O)OC2CCCC2)C=C3)C(OC)=C4,2.93605170168957
C3=CC=CC(C(O)(CCN1CCCC1)C2CCCCC2)=C3,2.93610245698233
C1(Cl)=C(Cl)C=CC(NC(=N)NC(=N)NC(C)C)=C1,2.93721402748777
CC(C)(C)[C@@](C)(O)[C@H]7C[C@]53CC[C@]7(OC)[C@@H]1Oc6c2c(C[C@H]5N(CC[C@@]123)CC4CC4)ccc6O,2.94318457283089
CCCCCCCCCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCc1cc(O)ccc1[C@H]4CC[C@]23C,2.94513151668784
C1=CC=C3C(=C1)C(=CCCN2CCN(C)CC2)C4=C(S3)C=CC(S(=O)(=O)N(C)C)=C4,2.94804626255112
CC(C)(C)NCC(O)C1=CC(O)=CC(=C1)O,2.95479072546887
NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,2.95850587786321
O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(N2)=O,2.96032215108941
[C@]34([C@@H]1[C@H]([C@H]2[C@](CC1)([C@](O)(C)CC2)C)CC[C@H]3CC(OC4)=O)C,2.96390079499356
C1=C(Cl)C=C3C(=C1)N(CC#C)C(=O)CN=C3C2=CC=CC=C2,2.96717907739919
C1(OC)=C(OC)C=C2C(=C1)C3N(CC2)CC(C(=O)N(CC)CC)C(OC(C)=O)C3,2.98678234213561
C1C=CC2=C(C=1)C4=C(N2)C=CC=C4OCC(O)CNCCOC3=C(OC)C=CC=C3,2.98889697274146
C1=CC(COCCOC(C)C)=CC=C1OCC(O)CNC(C)C,2.99003075454883
OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,2.99173658471842
O[C@@H]([C@@H]1O\C(=C/[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)CO,2.99909891554598
C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(Cl)=C4,3.0042876609025
O1CC3=C(C(=CCCN(C)C)C2=C1C=CC(CC(O)=O)=C2)C=CC=C3,3.00571657379973
C1(OC)=CC=C(OC)C(C(O)CNC(=O)CN)=C1,3.00737615648453
[Cl-].[Cl-].Oc7ccc1cc7Oc6cc5c(CC[NH+](C)[C@H]5Cc4ccc(Oc3c2c(CC[N+](C)(C)[C@@H]2C1)cc(OC)c3O)cc4)cc6OC,3.00943253418954
OP(O)(=O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@@H](O)[C@@H]3O,3.01816202643582
OC1=C(C)C=C(O)C2=CC=CC=C12,3.01832145777704
C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)C(O)N=C3C2=CC=CC=C2F,3.02007753314498
O=[N+]([O-])OCCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O,3.02708359340271
C(O)(C(=O)OCC#CCN(CC)CC)(C1=CC=CC=C1)C2CCCCC2,3.03081533949829
C/1(=C(/C(=O)c2c(C\1=O)cccc2)C)C/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C,3.03374739814218
C2(C)=C(C(=O)OC)C(C1=CC=CC(N(=O)=O)=C1)C(C(=O)OCC)=C(C)N2,3.03429379093995
CC(=O)OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,3.03592753371833
O=C(O[C@@H]2C[C@@H](CC3)[N@@+](CCC4=CC=C(OCCCC)C=C4)(C)[C@H]3C2)[C@H](CO)C1=CC=CC=C1.[Br-],3.0386481339048
C2C=C(C1=CSC(SCC(O)CNC(C)(C)C)=N1)SC=2C(=O)N,3.04756267580365
C2=C(Cl)C=CC(C1(C(N(C)C)CC(C)C)CCC1)=C2,3.04898226086921
C#CCN(C)[C@H](C)CC1=CC=CC=C1,3.04977673832457
COc1cc(cc(OC)c1OC)C[C@@H]2NCCc3cc(O)c(O)cc23,3.0611880268486
C2(C)=C(C(=O)OCC)C(C1=CC=CC(Cl)=C1Cl)C(C(=O)OC)=C(C)N2,3.06217389234474
C1(OC)=C(OC)C=C4C(=C1)C(N)=NC(N3CCN(C(=O)C2CCCO2)CC3)=N4,3.06575226383127
O=C2C1=C(CCC2)C(OCC(O)CNC(C)(C)C)=CC=C1,3.06652762973682
O=C(N2CCCC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)[C@H](C)CN1CCOCC1,3.07143280295416
C=CC[C@]2(O)CC[C@H]3[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4CC[C@]23C,3.07987293139497
CN1C2=CC=C(C=C2C(=NC(C1=O)O)C3=CC=CC=C3)Cl,3.08025681861763
C3CC(C(O)(CCN1CCCCC1)C2=CC=CC=C2)CCC3,3.08129867562292
C3=CC=CC=C3C2(N1CCCCC1)CCCCC2,3.08526756036941
Oc3ccc4C[C@H]1N(CC[C@@]2(CCCC[C@@]12O)c4c3)CC5CCC5,3.08864760619831
C2(N1CCN(C)CC1)=NC4=C(NC3=C2C=C(C)S3)C=CC=C4,3.09681619526728
N1([C@@H](C[C@H]2[C@@H]1CCC2)C(=O)O)C([C@@H](N[C@H](C(=O)OCC)CCc3ccccc3)C)=O,3.09718180411466
O=C(N(CC)C)OC1=CC([C@H](C)N(C)C)=CC=C1,3.09749449259583
C1=C(O)C(O)=CC(C(O)CNC(C)C)=C1,3.10209582940013
C1(S(N)(=O)=O)=C(C(F)(F)F)C=C3C(=C1)S(=O)(=O)NC(CC2=CC=CC=C2)N3,3.10226531292357
C4=CC=C(C(O)(C(=O)OC1C[N+]2(C)CCC1CC2)C3=CC=CC=C3)C=C4.[Br-],3.11339197313281
C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(F)(F)F)=C4,3.11855521503346
C4=CC=CC(C3(C(=O)OCC)CCN(CCC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)CC3)=C4,3.13325811040439
C1(=O)C=C(C)C2=C(O1)C(C)=C3C(=C2)C=C(C)O3,3.13568152863211
S2C4=C(N=C(N1CCN(C)CC1)C3=C2C=CC(Cl)=C3)C=CC=C4,3.13845885186103
C1=CC=C4C(=C1)N(C3CCN(CCCC(=O)C2=CC=C(F)C=C2)CC=3)C(=O)N4,3.13979597680122
C1(S(N)(=O)=O)=C(Cl)C=C2C(=C1)S(=O)(=O)NC(CC(C)C)N2,3.1508735945599
C1C(=NNC(N)=N)C=CC(=NNC(N)=S)C=1,3.15255352111669
C3=CC(C(C1=CC=C(OC(C)=O)C=C1)C2=CC=C(OC(C)=O)C=C2)=NC=C3,3.16003684342332
OC3=CC1=C(C=C3)C[C@]2([H])CCCCC[C@](C)1[C@H]2N,3.16708715022445
C1=C(CCC(=O)OC)C=CC(OCC(O)CNC(C)C)=C1,3.16934226865832
C1=C(CS(=O)(=O)NC)C=C2C(=C1)NC=C2CCN(C)C,3.1693811421956
ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,3.18214663116817
[Na+].[O-]S(=O)(=O)CCCC[N+]=6c2ccc1ccccc1c2C(C)(C)C=6/C=C/C=C/C=C/C=C5\N(CCCCS([O-])(=O)=O)c4ccc3ccccc3c4C5(C)C,3.19031087955518
C1(O)=C(O)C(C(C)C)=C4C(=C1C=O)C(O)=C(C2=C(C)C=C3C(=C2O)C(C=O)=C(O)C(O)=C3C(C)C)C(C)=C4,3.19235009015129
C4=CC(C(O)(CCN1CCCCC1)C23CCC(C=C2)C3)=CC=C4,3.19237376164182
C1=C(C(=O)O)OC2=C(C1=O)C=C3C(=C2CCC)N(CC)C(C(O)=O)=CC3=O,3.20241672428543
C1=CC=C3C(=C1)N(CCCN2CCC(C(N)=O)CC2)C4=C(S3)C=CC(Cl)=C4,3.20623500641028
OC(=O)c4cccc5nc(OCC)n(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)c45,3.21738929703767
O=C(CCCCCC)OCCN4CCN(CC4)CCCN1C(C=C3C(F)(F)F)=C(C=C3)SC2=C1C=CC=C2,3.21767447189277
C3=CC=NC(C(=CCN1CCCC1)C2=CC=C(C)C=C2)=C3,3.22193934387775
C3(C(=O)NCCC2=CC=C(S(=O)(=O)NC(=O)NN1CCCCCC1)C=C2)C=C(C)ON=3,3.22624150628811
C3=C(C)C=CC(N(CC1=NCCN1)C2=CC(O)=CC=C2)=C3,3.22653393688548
C1(OC)=C(OC)C=C5C(=C1)N=C(N4CCN(C(=O)C2OC3=C(OC2)C=CC=C3)CC4)N=C5N,3.22812254150023
O=C(CC3=CC(OCC)=C(C(O)=O)C=C3)N[C@@H](CC(C)C)C1=C(N2CCCCC2)C=CC=C1,3.22918960478777
N3=NN(CC)C(=O)N3CCN2CCC(COC)(N(C1=CC=CC=C1)C(=O)CC)CC2,3.2304668350045
[C@]243c1c(ccc(c1)O)C[C@H]([C@@H]2CCCC3)N(CC4)C,3.2344677096971
C3CCC(OC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2)C[N+]3(C)CC.[Br-],3.23991643473469
C1=C(Cl)C=C2C(=C1)NC(=O)CN3COCC23C4=C(Cl)C=CC=C4,3.24205824302656
C1=CC(OCC(O)CNC(C)(C)C)=C2C(=C1)NC(=O)CC2,3.24322132760311
C1=CC=C3C(=C1)OC(=O)C(C(CC(C)=O)C2=CC=C(N(=O)=O)C=C2)=C3O,3.24714498654768
O=C(CCCCCCCCC)OCCN(CC4)CCN4CCCN2C1=CC=CC=C1SC3=C2C=C(C(F)(F)F)C=C3,3.2497093493471
C3(S(=O)(=O)N)=C(OC1=CC=CC=C1)C(N2CCCC2)=CC(C(=O)O)=C3,3.25815845698527
O=C(O)CCC/C=C\C[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@](CCCCC)(C)O,3.26541638268277
C1=CC=C3C(=C1)OC(=O)C(C(CC(C)=O)C2=CC=CC=C2)=C3O,3.26629635383132
C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4C,3.26691148141038
O(S(=O)(=O)C)CCCCOS(=O)(C)=O,3.26761594475432
O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO,3.27272398737714
C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)CN4C3(C2=CC=CC=C2F)OCC4,3.27509152885984
OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,3.27618906929041
C1=C(OC)C=C2C(=C1)C=C(C(C(C)(C)C(O)=O)CC)C=C2,3.28082940559593
C1=C(Cl)C=C3C(=C1)NC(=O)C(O)N=C3C2=CC=CC=C2Cl,3.28400240877856
C1=CC=C4C(=C1)N(CC2CN3CCC2CC3)C5=C(S4)C=CC=C5,3.28576891385752
O=C(N)C(C=C3)=CC1=C3NC2=C1C[C@H](NC)CC2,3.28923973572561
C(=O)(CCCN3CCC(N1C(=S)NC2=C1C=CC=C2)CC3)C4=CC=C(F)C=C4,3.2983168208403
O[C@@]1(CCC4=O)[C@]2([C@H]4OC3=C5O)C3=C(C=C5)C[C@H]1N(C)CC2,3.30296128769812
N2([C@@H](CC(=O)c1ccccc1)CCC[C@H]2C[C@@H](c3ccccc3)O)C,3.30549975657927
C2=CC(C(CCN(C)C)C1=CC=C(Cl)C=C1)=NC=C2,3.31514684919788
NC2=NC1=C(S2)C[C@@H](NCCC)CC1,3.32495515223932
C(C(=O)N)(CC[N+](C)(C(C)C)C(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,3.32569864761259
[Cl-].OC(c1ccccc1)(c2ccccc2)C(=O)O[C@@H]3C[C@@H]5CC[C@H](C3)[N+]45CCCC4,3.33037683645339
C1(S(N)(=O)=O)=C(Cl)C=C2C(=C1)S(=O)(=O)N(C)C(CCl)N2,3.33387225597966
C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(S2)C=CC(C(C)=O)=C3,3.33773310327026
S(=O)(=O)(N)C2=C(OC1=CC=CC=C1)C(NCCCC)=CC(C(=O)O)=C2,3.33888108482269
OC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C2=CC=CC=C2,3.33901049642094
C=1(C(\C(C(=O)OC)=C(/NC=1C)C)c3c2c(non2)ccc3)C(OC(C)C)=O,3.34711039022782
[I-].[I-].COc7ccc1cc7Oc6cc5c(CC[N+](C)(C)[C@H]5Cc4ccc(Oc3c2c(CC[N+](C)(C)[C@@H]2C1)cc(OC)c3OC)cc4)cc6OC,3.35536906914626
C4(=C1C3=C(CCC2=C1C=CC(Cl)=C2)C=CC=N3)CCN(C(=O)OCC)CC4,3.36034986249942
[N+](C)(C)(C)CCSP(=O)(OCC)OCC.[I-],3.36073968605795
N2=C(C1=CC=CC=C1Cl)C3=C(NC(=O)C2)C=CC(N(=O)=O)=C3,3.37543834799488
C\1=C/C(O[C@@H](C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]3O[C@](C[C@H](C[C@H]2O[C@H]/12)O)(C[C@@H]([C@H]3C(O)=O)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@@H]4O)N)O)C)C)=O,3.38396228993265
C2=C(Cl)C(C1C(C(=O)OC)=C(C)NC(COCCN)=C1C(=O)OCC)=CC=C2,3.38887504193679
[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(cc1OC)CC5c6cc(OC)c(OC)cc6CC[N+]5(C)CCC(=O)OCCCCCOC(=O)CC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc2ccc(OC)c(OC)c2,3.39566851378879
OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O,3.40413299968176
Oc1ccc(cc1O)[C@@H](O)CN,3.4042176418314
ClC2=CC=[C@@](C=C2)[C@@](OCC[C@@H]3N(C)CCC3)(C)C1=CC=CC=C1,3.40931505185589
N(C(=O)NCCCl)(N=O)CCCl,3.40987002786955
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(O)[C@@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.4177053169907
OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.41770535771331
C3=CC=C(C(O)(C1=CC=CC=C1)C2CCCCN2)C=C3,3.4271052690916
NC(=O)OCC[N+](C)(C)C.[Cl-],3.43749027600452
C1=CC=C5C(=C1)N(CC2=CC=C(F)C=C2)C(NC4CCN(CCC3=CC=C(OC)C=C3)CC4)=N5,3.43868945241729
C1=CC5=C(C=C1)N(C4CCN(CCCC(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3)CC4)C(=O)N5,3.44149867692288
N1([C@@H](C[C@H]2[C@@H]1CCCC2)C(=O)O)C([C@@H](N[C@H](C(=O)OCC)CCC)C)=O,3.44254787679112
O=C(C)NCCC1=CNC2=C1C=C(OC)C=C2,3.44536363744873
C1=CC=C4C(=C1)C(=O)N(C2CCCN(C)CC2)N=C4CC3=CC=C(Cl)C=C3,3.45809626612356
[O-]S(=O)(C1=CC(S([O-])(=O)=O)=C(C2=C1C=CC(/N=N/C3=CC=C(C6=CC=C(C(C)=C6)/N=N/C5=CC=C(C4=C5O)C(S([O-])(=O)=O)=CC(S([O-])(=O)=O)=C4N)C=C3C)=C2O)N)=O.[Na+].[Na+].[Na+].[Na+],3.46019111135189
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(O)[C@@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.46189626599061
CC(=O)OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)CC(O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.46189626599061
C1=CC=C3C(=C1)CC(CCN(C)C)=C3C(C)C2=NC=CC=C2,3.46600404301003
OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,3.4845848138794
CN1[C@H]2C[C@@H](OC(C4=CC=CC=C4)C3=CC=CC=C3)C[C@H]1CC2,3.48774525620836
C3=C(F)C=CC(C(=O)CCCN2CCC(O)(C1=CC(C(F)(F)F)=CC=C1)CC2)=C3,3.48831437157731
C3=CC=CC=C3N(C(=O)CC)C2CCN(CCC1=CC=CC=C1)CC2,3.49756324165583
Nc3nc(Cl)nc2c3ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,3.50164796910681
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(OC(CCCC)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.50204226037943
CCCCC(=O)OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.50204226037943
C4(C(=O)O)(C1=CC=CC=C1)CCN(CCC(C#N)(C2C=CC=CC=2)C3C=CC=CC=3)CC4,3.50406095946032
O[C@@]1(CCC4=O)[C@@]([C@H]4OC2=C5O)(CC3)C2=C(C=C5)C[C@H]1N3CC=C,3.51504463587881
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@](CO)=O)(OC(C5=CC=CC=C5)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.51988670327225
CC(C)C(=O)O[C@]4(C(=O)COC(C)=O)[C@@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.52684530021729
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](COC(CC)=O)=O)(OC(CC)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.52684530021729
CCC(=O)OCC(=O)[C@@]4(OC(=O)CC)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.52684530021729
N1=CC(CC(O)(P(O)(O)=O)P(O)(=O)O)=CC=C1,3.53131367828545
CCC(=O)OCC(=O)[C@@]4(OC(=O)CCC)[C@@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.53875311399395
ClC2=CC=C1C=CC(/C=C/C3=CC=CC([C@H](SCC5(CC5)CC(O)=O)CCC4=C(C(O)(C)C)C=CC=C4)=C3)=NC1=C2,3.54531692589654
O=C(O[C@]2(C(=O)COC(C)=O)[C@H](C)C[C@H]3[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@@]4(F)[C@@H](O)C[C@]23C)c5ccco5,3.54700790154998
C1=2c4c3c(C[C@H]1N(C)C[C@@H](C=2)C(N[C@H](CO)CC)=O)cn(c3ccc4)C,3.54833779114895
C1=C(N(=O)=O)C=C3C(=C1)N(C)C(=O)CN=C3C2=CC=CC=C2,3.5496077388099
O=C3NC(=O)SC3Cc2ccc(OCCN(C)c1ccccn1)cc2.OC(=O)/C=C\C(O)=O,3.55146735179443
c12[C@H]3[C@H](C(Oc1cc(cc2O)C(CCCCCC)(C)C)(C)C)CCC(C3)=O,3.571173889472
[O-][N+](=O)c1cccc(c1)[C@@H]/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)O[C@@H]4CCCN(Cc3ccccc3)C4,3.57992298844483
C1(S(N)(=O)=O)=C(Cl)C=C4C(=C1)S(=O)(=O)NC(C2C3C=CC(C2)C3)N4,3.59092821714485
C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2F)=CN=C4C,3.59226251789766
n2(c\1c([C@@H](CN/C=N/1)O)nc2)[C@@H]3O[C@H](CO)[C@H](C3)O,3.60444488311416
C1=C(CCS(=O)(=O)NC)C=C3C(=C1)NC=C3C2CCN(C)CC2,3.60500130808196
CCN(CC)C(=O)N[C@H]2/C=C1/c3cccc4N\C=C(\C[C@H]1N(C)C2)c34,3.60884520549834
Oc1ccc2c(c1)C3(C)CCN(CC2C3C)CC4CC4,3.60947952882197
CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.62384852249747
C2(C)NC(=O)C(C#N)=CC=2C1=CC=NC=C1,3.62576371802873
[C@]243c1c(ccc(c1)O)C[C@H]([C@@H]2CCCC3)N(CC4)CC=C,3.62828611812964
CC[C@]2(O)CC[C@H]3[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4CC[C@]23C,3.63597102672042
O=C(CC/C=C/CCC(OCCC[N+]4(C)C(CC6=CC(OC)=C(OC)C(OC)=C6)C3=CC(OC)=C(OC)C=C3CC4)=O)OCCC[N+]1(C)C(CC5=CC(OC)=C(OC)C(OC)=C5)C(C=C2OC)=C(C=C2OC)CC1.[Cl-].[Cl-],3.64351852632968
CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C,3.65053273506744
[C@@]2\1(\C(=C/C(/C=C/1)=O)CC[C@@H]4[C@@H]2CC[C@@]3([C@](O)(C)CC[C@H]34)C)C,3.65362486515689
C1CC=C(C(=O)OC)CN1C,3.66843158884241
C2(C1=CC=CC=C1Cl)=NCC4N(C3=C2C=C(CC)S3)C(C)=NN=4,3.71097299963402
C1=CC=C2C(=C1)C(=O)C(C)=CC2=O,3.71354603689441
N\1(C(\N=C(/C=C/1)N)=O)[C@@H]2O[C@@H](CC2)CO,3.75069924706225
C1(S(=O)(=O)N)=C(Cl)C=C2C(=C1)S(=O)(=O)NC(C(Cl)Cl)N2,3.75640664036663
O[C@@]12[C@]3([H])C(O[C@@](C[C@]5(CC[C@H](C)[C@](C(C)C)([H])O5)O4)([H])C[C@@]4([H])C/C=C(C)/[C@@H](O[C@]6([H])O[C@@H](C)[C@H](O[C@@]7([H])C[C@H](OC)[C@@H](O)[C@H](C)O7)[C@@H](OC)C6)[C@@H](C)/C=C/C=C1\CO[C@@]([H])2[C@H](O)C(C)=C3)=O,3.75894527277459
C2=CC=C(Cl)C(N=C1NCCN1)=C2Cl,3.75984503845021
O[C@@]12[C@]3([H])C(O[C@@](C[C@]5(CC[C@H](C)[C@]([C@@H](C)CC)([H])O5)O4)([H])C[C@@]4([H])C/C=C(C)/[C@@H](O[C@]6([H])O[C@@H](C)[C@H](O[C@@]7([H])C[C@H](OC)[C@@H](O)[C@H](C)O7)[C@@H](OC)C6)[C@@H](C)/C=C/C=C1\CO[C@@]([H])2[C@H](O)C(C)=C3)=O,3.76596283170486
C1=CC=C3C(=C1)CCC4=C(C3=C2CCN(C)CC2)C=CS4,3.77150184808572
C1=C(F)C=C2C(=C1)N3C(CN(C)C2=O)=C(C(=O)OCC)N=C3,3.7828857429513
O=C(O[C@@H]2C[C@@H](CC3)[N@+]([O-])(C)[C@H]3C2)C(CO)C1=CC=CC=C1,3.78585468655974
C(O)(CC(=O)OC1C[N+](C)(C)CC1)(C2=CC=CC=C2)C3CCCC3.[Br-],3.79115185554612
CSC[C@@H]1C[C@@H]2c3cccc4N\C=C(\C[C@H]2N(C1)CCC)c34,3.79863426760846
[C@@]54([C@H]([C@H]3[C@@H]([C@]2(CC(N1CCCCC1)[C@H](C[C@@H]2CC3)OC(=O)C)C)CC4)CC(C5OC(=O)C)[N+]6(C)CCCCC6)C.[Br-],3.8046377872641
C2(Cl)=CC=CC(Cl)=C2OC(C)C1=NCCN1,3.81146068693099
C3([C@@H]1CCCCN1C(=O)C([C@@]2(O[C@@H](CC[C@H]2C)C[C@@H](/C(C)=C/C=C/C=C/[C@H](C[C@H](C([C@@H]([C@@H](/C(=C/[C@H](C(C[C@H](O3)[C@@H](C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)=O)C)C)O)OC)=O)C)C)OC)O)=O)=O,3.83069408022946
C3=CC(C#N)=CC=C3C(C1=CC=C(C#N)C=C1)N2N=CN=C2,3.83516988759522
O[C@@H]([C@](O)(C(N)=O)[C@@]([H])3N(C)C5=C4C=C([C@@]6([C@](OC)=O)C[C@H](C9)C[C@](CC)(O)CN9CCC7=C6NC8=C7C=CC=C8)C(OC)=C5)[C@]1(CC)C=CCN2[C@@]([H])1[C@]34CC2,3.84390502282963
[Br-].[Br-].[N+]1(C)(CCCCC1)[C@@H]6[C@@H]([C@@]5([C@H]([C@H]4[C@@H]([C@]3(C[C@H]([N+]2(C)CCCCC2)[C@H](C[C@@H]3CC4)OC(=O)C)C)CC5)C6)C)OC(=O)C,3.86490834994978
O=C2C=C3C(CC2)=C1[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(CC)C=C1,3.86899811350124
C1(OC)=C(OC)C=C3C(=C1)N=C(N2CCCN(C(=O)CCC)CC2)N=C3N,3.87326173842439
C/14=C(/C[C@H]([C@H]2[C@H]3[C@](CC[C@H]\12)([C@@](C#C)(O)CC3)C)C)CC(CC4)=O,3.87463866393821
C2(O)=C(O)C=CC(CCNC(C)CCC1=CC=C(O)C=C1)=C2,3.87705461013755
C1N=CNC=1CCN,3.88452216239412
O=C(C)O[C@@H]4[C@@]3(C)CC[C@]2([H])[C@@]1(C)C[C@H](N6CC[N+](C)(C)CC6)[C@@H](OC(C)=O)C[C@@]([H])1CC[C@]([H])2[C@@]([H])3C[C@@H]4N5CC[N+](C)(C)CC5.[Br-].[Br-],3.92811077002705
C1=CC=C3C(=C1)C4N(C3(O)C2=CC=C(Cl)C=C2)CCN=4,3.93200458274622
C1=CC=C3C(=C1)C(=C2CCN(C)CC2)C4=C(CC3)C=CC=N4,3.94055548915978
C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4,3.94699239968804
[O-]S(=O)(=O)CC12CCC(CC1=O)C2(C)C.O=C5N(Cc1ccccc1)C3C[S+]2CCCC2C3N5Cc4ccccc4,3.95170327163006
C1=CC=C3C(=C1)CC(=O)C4=C(C3=C2CCN(C)CC2)C=CS4,3.96811153103098
OS(=O)(=O)Oc1cc2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3c2cc1.C1CNCCN1,3.9707319148572
N2=C(C1=CC=CC=C1F)C3=C(N(C)C(=O)C2)C=CC(N(=O)=O)=C3,3.97349284940775
O[C@@H]2C\C([C@@H](C)CC2)=C/C=C3/[C@@]1([H])[C@@](CCC3)(C)[C@]([C@H](C)/C=C/[C@H](C)C(C)C)([H])CC1,3.9804712264193
[Br-].[Br-].C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,4.0013458916164
CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C,4.03090123540212
CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C,4.03733110229165
OC1=CC([C@H](CNC)O)=CC=C1O,4.04021942871249
C2(O)=CC(O)=CC(C(O)CNC(C)CC1=CC=C(O)C=C1)=C2,4.05543694697957
CC(=O)[C@]2(CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C)OC(C)=O,4.08493245951165
C(=O)(OC2=C(OC(=O)C1=CC=C(C)C=C1)C=CC(C(O)CNC(C)(C)C)=C2)C3C=CC(C)=CC=3,4.09601650430503
[C@@]42([C@@]([C@@H](/C/1=C/OC(\C=C\1)=O)CC2)(CC[C@@H]5[C@]\3(CC[C@@H](/C=C/3CC[C@@H]45)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)C)C)O,4.10467185169754
CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]4C[C@@H]5CN6CC\C3=C(\Nc2cc(OC)ccc23)[C@H]6C[C@@H]5[C@H](C(=O)OC)[C@H]4OC,4.1249700785101
O[C@@H]1CC(=O)[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC,4.14917611229286
C3=C(Cl)C(N)=CC(OC)=C3C(=O)NC2CCN(CC1=CC=CC=C1)CC2,4.17478811330503
C1(S(N)(=O)=O)=C(Cl)C=C3C(=C1)S(=O)(=O)NC(CC2CCCC2)N3,4.18170953026481
C3=CC=CC(N(C(=O)CC)C2(COC)CCN(CCC1SC=CC=1)CC2)=C3,4.18926656774512
[C@]13([C@@H](N(C)c2c1cc(OC(=O)NC)cc2)N(C)CC3)C,4.21716252146035
C2=C(C(C)(C)C#N)C=C(C(C)(C)C#N)C=C2CN1N=CN=C1,4.24469369310265
[C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@]4(C#C)O)C,4.25211029063496
O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](O)(CC[C@@H]23)C#C,4.25503422792585
O=C4C=C2[C@@](CC4)([H])[C@]1([H])[C@](CC2)([H])[C@@](CC3)([H])[C@@](CC1)(C)[C@]3(OC(C)=O)C#C,4.30934441913937
[C@@]572[C@H]([C@@]1([C@H]([C@@H]([C@H]3[C@H]([C@@H]1C2)CN4[C@H]([C@]3(O)C)CC[C@@H](C4)C)O)O)O)[C@@H]([C@@H]([C@H]6[C@@]5(CC[C@@H]([C@]6(O7)O)O)C)O)O,4.32274147417053
[Cl-].[Cl-].COc1cc(cc(OC)c1OC)C[C@H]5c6c(OC)c(OC)c(OC)cc6CC[N@+]5(C)CCCOC(=O)CCC(=O)OCCC[N@+]3(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]3Cc2cc(OC)c(OC)c(OC)c2,4.34483550729387
CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4N\C=C(\C[C@H]2N(C1)CC=C)c34,4.35372805355789
C2=CC(OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1)=C3C(=C2)NC(C)=C3,4.35761538461978
CC(=O)O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](CC[C@@H]23)(C#C)OC(C)=O,4.36218945108244
OC[C@H](CC)NC(=O)[C@@H]2/C=C1/c3cccc4N\C=C(\C[C@H]1N(C)C2)c34,4.40690037443342
CCN(CC)C(=O)[C@@H]2/C=C1/c3cccc4N\C=C(\C[C@H]1N(C)C2)c34,4.41287297329795
O[C@@H]1C[C@H](O)[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC,4.45268290016687
C1(C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)/C=C/CC(O)(CCCC)C)O)=O,4.45881853699799
[C@@]82([C@@]([C@@H](/C1=C/C(=O)OC1)CC2)(CC[C@@H]9[C@]7(CCC(O[C@@H]3O[C@@H]([C@H]([C@H](C3)O)O[C@@H]6O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@H]4[C@@H]([C@@H](O)[C@@H]([C@H](O4)CO)O)O)[C@H](C5)OC(=O)C)C)[C@H](C6)O)C)C)C[C@H]7CC[C@@H]89)C)C)O,4.46393168264367
O[C@]([C@@]3([H])[C@@]4([H])[C@@](C(C6)CC3)(C)CCC6O[C@@H]1O[C@H](C)[C@@H](O[C@@H](C[C@@H]9O)O[C@H](C)[C@H]9O[C@@H]8O[C@H](C)[C@H]([C@@H](OC(C)=O)C8)O[C@H](O[C@H](CO)[C@H]7O)[C@H](O)[C@H]7O)[C@@H](O)C1)(C[C@@H]2O)[C@@](CC4)(C)[C@H]2[C@@]5=CC(OC5)=O,4.4710430246973
[C@@]32([C@@]([C@@H](/C1=C/C(=O)OC1)CC2)([C@H](O)C[C@H]4[C@H]3CC[C@H]9[C@@]4(CC[C@H](O[C@@H]5O[C@@H]([C@H]([C@H](C5)O)O[C@@H]8O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O[C@H]6[C@@H]([C@@H](O)[C@@H]([C@H](O6)CO)O)O)[C@H](C7)OC(=O)C)C)C(C8)O)C)C)C9)C)C)O,4.4710430246973
O[C@]([C@@](CC6)([H])[C@]([C@](CC5)(C)C6CC5O[C@@H]2O[C@H](C)[C@@H](O[C@@H](C[C@@H]9O)O[C@H](C)[C@H]9O[C@@H]8O[C@H](C)[C@H]([C@@H](OC(C)=O)C8)O[C@H](O[C@H](CO)[C@H]7O)[C@H](O)[C@H]7O)[C@@H](O)C2)([H])C[C@H]1O)(C[C@@H]3O)[C@@]1(C)[C@H]3[C@@]4=CC(OC4)=O,4.47803979581213
NS(=O)(=O)c1cc(ccc1OC)C[C@@H](C)NCCOc2ccccc2OCC,4.48735287977482
CN4[C@@H]1CCC[C@H]4C[C@H](C1)NC(=O)c3nn(C)c2ccccc23,4.49472403716254
O=C1N=C(N)NC(N=C2)=C1N=C2CNC3=CC=C(C=C3)C(N[C@@H](CCC(O)=O)C(O)=O)=O,4.5209782280958
O=C(C4=CC(OC)=C(C(OC)=C4)OC)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=CC=C6)=C6N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,4.53970152774967
[C@]23([C@](OC(c1occc1)=O)([C@H](C)C[C@H]2[C@H]5[C@]([C@H](C3)O)([C@@]\4(\C(=C/C(/C=C/4)=O)CC5)C)Cl)C(=O)CCl)C,4.54110433878698
O=C([C@H]2O[C@H]3C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@@](O)(C)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O3)C1=C(O)C(C(O)=C(C(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@@H](O)[C@@H](C)O5)=C4)C)=C4C=C1C[C@@]2([H])[C@H](OC)C([C@@H](O)[C@@H](C)O)=O,4.5583666950376
COc1cc(cc(OC)c1OC)/C=C/C(=O)O[C@@H]4C[C@@H]5CN6CC\C3=C(\Nc2cc(OC)ccc23)[C@H]6C[C@@H]5[C@H](C(=O)OC)[C@H]4OC,4.57986297505377
[Br-].[C@H]21[C@H]3C[C@H](C[C@@H]([C@@H]1O2)[N+]3(C)CC)OC([C@@H](c4ccccc4)CO)=O,4.61523233674426
[C@]12([C@]([C@@]3(CCC4[C@@]([C@@]([C@H](C1)O)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)CO)[H])C=O,4.63619279918777
O=C([C@H](CC1=CN=CN1)N[C@]([C@H](CC2)NC2=O)=O)N(CCC3)[C@@H]3[C@](N)=O,4.63852362952531
C3=C(C(=O)NC(CCC(O)=O)C(O)=O)C=CC(NCC1=NC2C(N=C1)=NC(N)=NC=2N)=C3,4.72321483264496
O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,4.7843881043909
O=C1N[C@@H]2[C@H](CCCCC(O)=O)SC[C@@H]2N1,4.86549814788653
C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C,4.92269674621823
CC(C)c1nc(c(/C=C/[C@@H](O)C[C@@H](O)CC(O)=O)c(c1COC)c2ccc(F)cc2)C(C)C,4.96336301483897
OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2,4.9697033606131
C1=C(Br)SC3=C1C(C2=CC=CC=C2Cl)=NCC4N3C(C)=NN=4,4.97501689449243
O=[C@](CO)[C@]([C@H]2C1)(O[C@@](CCC)([H])O2)[C@](C[C@@H]3O)(C)[C@@]1([C@@]([C@@]([C@](C)4C=C5)3[H])(CCC4=CC5=O)[H])[H],4.99752561012684
O[C@H]2C[C@@H](O[C@H](C)[C@H]2O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@H](O)[C@H](OC)[C@@H](C)O4)[C@@H](O)C3)O[C@H]1CC[C@@]5(C)[C@@](CC[C@]6([H])[C@@]([H])5C[C@@H](O)[C@@]7(C)[C@@](O)6CC[C@@H]7[C@@](CO8)=CC8=O)([H])C1,5.07622219628844
O[C@@H]1C/C(C(=C)CC1)=C/C=C3\CCC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)(C)O,5.08030688671101