path: root/regression/daphnia_magna_mmol_log10.csv

SMILES,-log[LC50_mmol/L]
BrC(Br)Br,-2.999818029914139
BrC=C(Br)Br,-2.9999532264858715
Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,-2.999999904280593
Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,-2.999999810765638
Brc1ccc(cc1)Oc1ccccc1,-2.9999989504575715
C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,-2.9999991370214523
C/C=C/c1ccc(cc1)OC,-2.9999999539743425
C1=CC2C(C1)C1C=CC2C1,-2.9999205671765274
C1CCC=CC1,-2.9998854487058555
C1CCCC1,-2.9998447612990042
C1CCCCC1,-2.9999542911810386
C1CCCNC1,-2.999882510244506
C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,-2.9999999574401586
C=CC#N,-2.9998340413092563
C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,-2.9999227319414903
C=Cc1ccccc1,-2.999706910675475
CBr,-2.999976665419377
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,-2.9999999797231727
CC(=O)C,-2.787675553799978
CC(=O)CC(=O)C,-2.999524664774057
CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,-2.9988908251847377
CC(=O)Nc1ccc(cc1)O,-2.9999391864998723
CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C,-2.9974472986973386
CC(C1OCC=CCO1)C,-2.99465435640603
CC(CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C)C,-2.9999989035218038
CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,-2.9999997095977347
CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,-2.9999999205671766
CC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C,-2.999999623296201
CC(Cc1ccc(cc1)C(C(=O)O)C)C,-2.9999558429552646
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,-2.9999980989217203
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,-2.99999209321372
CC(Cl)(Cl)Cl,-2.999808574407498
CC(Cl)(Cl)F,-2.9997351499861393
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,-2.999999651662685
CC(NC(C)C)C,-2.995553687325309
CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,-2.9988984606904587
CC(c1cc(/N=N/c2ccc(cc2)S(=O)(=O)c2ccc(cc2)/N=N/c2cc(C(C)C)c(cc2C)O)c(cc1O)C)C,-2.9999963692194522
CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,-2.9999854788838243
CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl,-2.999999861324417
CC(c1ccc(cc1)O)(CC(C)(C)C)C,-2.9999995634841676
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,-2.999949996546502
CC(c1ccccc1)C,-2.9998309559068357
CCc1ccccc1N,-2.9999337783496296
CC1=CC(=O)CC(C1)(C)C,-2.9991310395707136
CC1=CC=C(CC1)C(C)C,-2.999986416865534
CC1=CCC(CC1)C(=C)C,-2.9999957635703396
CC1=CCC2CC1C2(C)C,-2.9996993923697373
CC=O,-2.7181617068735546
CCC(=O)Nc1ccc(c(c1)Cl)Cl,-2.99998068031683
CCC(=O)O,-2.999323917024608
CCC(C(CO)C)O,-2.939744041392564
CCC(Cl)Cl,-2.999766116276134
CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC,-2.999811635091051
CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,-2.999999
CCC(c1ccccc1OC(=O)NC)C,-2.9999995213699076
CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,-2.9937049381714282
CCC=O,-2.998468912538318
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O,-2.999848294963254
CCCC(=O)O,-2.999308169029081
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,-2.9999809453928203
CCCC1OC2C(O1)(C(=O)CO)C1(C(C2)C2CCC3=CC(=O)C=CC3(C2C(C1)O)C)C,-2.9999535484724777
CCCCC,-2.9998651037117408
CCCCC(=O)O,-2.999561469302225
CCCCC(C(=O)O)CC,-2.9991682362288974
CCCCC(CO)CC,-2.9992326385106383
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-2.9999982176212328
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-2.9999718161706874
CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,-2.9999995860003255
CCCCCC,-2.9999542911810386
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,-2.999985874624554
CCCCCCCCCc1ccc(cc1)O,-2.9999991370214523
CCCCCCCCc1ccc(cc1)O,-2.9999995634841676
CCCCCCCCn1sccc1=O,-2.9999991566652424
CCCCCCCO,-2.9994057078413845
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O,-2.997634080302514
CCCCN(C(=O)SCCC)CC,-2.9999664262385757
CCCCN=C=S,-2.9999962760829373
CCCCNC(=O)OCC#CI,-2.999999858094248
CCCCNC(=S)N,-2.999858746245538
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-2.999986756584648
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,-2.99999354345771
CCCCOCCCC,-2.999800473768503
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,-2.9999948831816448
CCCCOP(=O)(Oc1ccccc1)OCCCC,-2.9999990921794697
CCCCc1ccccc1,-2.999997168608004
CCCN(C(=O)SCC)CCC,-2.9999753396066278
CCCN(C(=S)SSC(=S)N(CCC)CCC)CCC,-2.9999993513655667
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,-2.9999994245600625
CCCO,-2.883855138615966
CCCOC(=O)NCCCN(C)C,-2.9994376586748097
CCCS,-2.999999209321372
CCCSP(=O)(SCCC)OCC,-2.9999997363668616
CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,-2.9999999096350525
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,-2.999999999275564
CCN=C=S,-2.999995079604643
CCNC(=S)NCC,-2.9985478883824124
CCNC(=S)Nc1ccccc1,-2.9995543437516026
CCNc1nc(NCC)nc(n1)Cl,-2.999533340619686
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,-2.999999642727162
CCO,-2.742960421723114
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,-2.9999906674569923
CCOC(=O)CC,-2.9985106389222893
CCOC(=O)CC(=O)OCC,-2.9987381724654094
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,-2.999999995522867
CCOC(=O)c1ccccc1C(=O)OCC,-2.9997505405273057
CCOC(=O)c1ocnc1C,-2.9978521695258693
CCOCC,-2.9813791286333715
CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,-2.99999999927723
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,-2.9999996385901375
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,-2.999999997271022
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,-2.999999992920542
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,-2.9999999985842063
CCOP(=S)(SCSC(C)(C)C)OCC,-2.9999999937913095
CCOc1cc(ccc1C(=O)OC)NC(=O)C,-2.9991527725858593
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,-2.9999907955042824
CCP(=S)(Sc1ccccc1)OCC,-2.999999967114837
CCS,-2.999997258425828
CCSC(=O)N1CCCCCC1,-2.9999634405208386
CCSCSP(=S)(OCC)OCC,-2.9999999255268026
CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O,-2.999471554748225
CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,-2.999839675460931
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(C(O2)C)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC,-2.999974996546383
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-2.9999506826196045
CCc1ccc(cc1)N,-2.999999258689759
CCc1ccc(nc1)C,-2.999669630458963
CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,-2.999976665419377
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,-2.9996301718202196
CN(C(=O)N(C)C)C,-2.974938907469679
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,-2.9999999081667403
CN(C(=S)N(C)C)C,-2.9941386183548597
CN(C(=S)N)C,-2.999594491464552
CN(C(=S)SC(=S)N(C)C)C,-2.999986132441711
CN(C(=S)SSC(=S)N(C)C)C,-2.9999991270286315
CN(C(CSC(=O)N)CSC(=O)N)C,-2.9999999581206436
CN(P(=O)(N(C)C)N(C)C)C,-2.9628464770902827
CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)c(Cl)ccc2O)O)O)C,-2.9997326993591336
CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C,-2.9999996284647708
CN(c1ccccc1)C,-2.9999587902480904
CN(c1ccccc1)C(=S)N,-2.999496499391212
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,-2.9979346198441896
CN1CCCC1c1cccnc1,-2.99998150731381
CC1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C(O)=O,-2.999788163886475
CN1CN(C)CSC1=S,-2.9999966115584384
CNC(=O)/C=C(/OP(=O)(OC)OC)\C,-2.9999982621991714
CNC(=O)CSP(=S)(OC)OC,-2.999992586897587
CNC(=O)O/N=C(/C(=O)N(C)C)\SC,-2.99999241422425
CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C,-2.999998741074588
CNC(=O)O/N=C/C(SC)(C)C,-2.9999971880991696
CNC(=O)Oc1cccc2c1OC(C2)(C)C,-2.999999698004828
CNC(=O)Oc1cccc2c1OC(O2)(C)C,-2.9999998690818077
CNC(=O)Oc1cccc2c1cccc2,-2.9999988571216654
CNC(=S)N,-2.999895045757135
CNC(=S)N(C)C,-2.9935136556645174
CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2,-2.99901825205698
CNc1ccccc1,-2.9999983781899027
CO,-2.897434807374859
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,-2.9999981886599074
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,-2.9999998246119497
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,-2.9999532264858715
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,-2.9999777156485075
COC(=O)c1ccccc1C(=O)OC,-2.999830175634754
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,-2.9999966503456084
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,-2.9997089282881935
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,-2.9999541858113288
COCC(O)C,-2.742960421723114
COCC(OC(=O)C)C,-2.9969168120497507
COCC(OCC(O)C)C,-2.9870580415855
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,-2.9999999800013812
COP(=O)(NC(=O)C)SC,-2.9999218372195413
COP(=O)(SC)N,-2.999999759009457
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,-2.999999978669551
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,-2.9999999543963085
COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,-2.999999986132442
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,-2.9999999027252775
COc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,-2.9999993331932306
COc1c(O)cc(c(c1Cl)Cl)Cl,-2.999997028333968
COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],-2.9999976879352097
COc1cc(Cl)c(c(c1O)Cl)Cl,-2.9999957538043605
COc1ccc(cc1)N,-2.9999973146555545
COc1ccc(cc1Cl)NC(=O)N(C)C,-2.9993001580039977
COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C,-2.9997453169747414
COc1cccc(c1)N,-2.999997719657928
COc1cccc(c1)O,-2.9996688688785174
COc1ccccc1,-2.9996301718202196
COc1ccccc1N,-2.999902501036228
COc1ccccc1O,-2.9997910703869146
COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O,-2.999992620957699
CSc1ccc(cc1C)OP(=S)(OC)OC,-2.9999998378189905
CSc1nc(NC2CC2)nc(n1)NC(C)(C)C,-2.999967265930512
CSc1nc(nc(n1)N)NC(C)(C)C,-2.9999484771355416
Cc1cc(C)c(cc1C)C,-2.9999964518661075
Cc1ccc(c(c1)C)C,-2.999970487907733
Cc1ccc(c(c1)C)O,-2.9999828209161286
Cc1ccc(cc1)C,-2.9997007735363392
Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,-2.9999275564039927
Cc1ccc(cc1)C(C)C,-2.9999518052202374
Cc1ccc(cc1)Cl,-2.9999883319038294
Cc1ccc(cc1)O,-2.999805015540024
Cc1ccc2c(c1)ccc(n2)C,-2.999759009457131
Cc1ccc2c(c1)cccc2,-2.9999895287145195
Cc1ccc2c(c1)ccs2,-2.9999055939123713
Cc1cccc(c1)C,-2.999777669010935
Cc1cccc(c1)N,-2.9999932079636737
Cc1cccc(c1)O,-2.999826219917125
Cc1cccc(c1)[N+](=O)[O-],-2.9999087989160644
Cc1cccc2c1cccc2,-2.999990022999362
Cc1ccccc1C,-2.999838191996236
Cc1ccccc1O,-2.9998629118233837
CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO,-2.9956247789484176
Cc1csc2c1cccc2,-2.9999824611949815
ClC(=C(Cl)Cl)Cl,-2.999900459458265
ClC(=C)Cl,-2.9994751925397503
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,-2.999999991429622
ClC(=O)C(C)(C)C,-2.9973453944380246
ClC(C(Cl)(Cl)Cl)(Cl)Cl,-2.9999881695844426
ClC(C(Cl)(Cl)Cl)Cl,-2.999934837160594
ClC(C(Cl)Cl)Cl,-2.9996532631495474
ClC(C(F)(F)F)Cl,-2.999888826827272
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,-2.9999999946420335
ClC(Cl)(Cl)Cl,-2.9997724902569227
ClC(Cl)Cl,-2.999442814251068
ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,-2.999999809453928
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,-2.9999996895440413
ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl,-2.9999949881276637
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,-2.9999993834049983
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,-2.9999998328909387
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,-2.999999761768053
ClC=C(Cl)Cl,-2.999672659305121
ClC=CCl,-2.9977196579279997
ClCC(CCl)Cl,-2.9997786905290393
ClCC(Cl)(Cl)Cl,-2.9998561201421743
ClCC(Cl)C,-2.9995418581132856
ClCC1CO1,-2.9997411787084847
ClCC=CCl,-2.9999523569013196
ClCCCl,-2.9967640634307036
ClCCOCOCCCl,-2.998843887757808
ClCCP(=O)(O)O,-2.9990963505262775
Clc1c(Cl)ccc(c1Cl)Cl,-2.9999974881135687
Clc1c(Cl)cccc1Cl,-2.9999822172058996
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,-2.9999972457712967
Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl,-2.9999999754529107
Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl,-2.9999999983404133
Clc1cc(C)c(c(c1)Cl)O,-2.9999976665419377
Clc1cc(Cl)c(c(c1)Cl)Cl,-2.9999866340448347
Clc1cc(Cl)c(c(c1)Cl)O,-2.999968011048903
Clc1cc(Cl)c(c(c1Cl)Cl)Cl,-2.9999788163886474
Clc1cc(Cl)c(cc1N)Cl,-2.9999826619600225
Clc1cc(Cl)c(cc1O)Cl,-2.9999863227117443
Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl,-2.9999999963692194
Clc1cc(Cl)c(cc1c1ccccc1)Cl,-2.999997709132347
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,-2.999998675658465
Clc1cc(cc(c1)Cl)[N+](=O)[O-],-2.9999631871026358
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,-2.9999446649890786
Clc1ccc(c(c1)C)O,-2.9999979629579223
Clc1ccc(c(c1)Cl)C,-2.999996198106037
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,-2.9999806357803607
Clc1ccc(c(c1)Cl)Cl,-2.9999852089161183
Clc1ccc(c(c1)Cl)N,-2.999996284647709
Clc1ccc(c(c1)Cl)O,-2.9999840412085277
Clc1ccc(c(c1)Cl)[N+](=O)[O-],-2.9999781223837605
Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl,-2.999999897434807
Clc1ccc(c(c1)N)Cl,-2.9999818865990737
Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl,-2.999999221963449
Clc1ccc(c(c1)[N+](=O)[O-])C,-2.9999460489377485
Clc1ccc(cc1)/C=N/N/C(=N/N=C/c1ccc(cc1)Cl)/N,-2.9999997761278863
Clc1ccc(cc1)Cl,-2.9999272220195463
Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,-2.9999898140861196
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,-2.999980546399184
Clc1ccc(cc1)[N+](=O)[O-],-2.999951022118063
Clc1ccc(cc1)c1ccc(cc1Cl)Cl,-2.9999993819835997
Clc1ccc(cc1)c1ccccc1,-2.9999976340803025
Clc1ccc(cc1Cl)c1ccc(c(c1)Cl)Cl,-2.9999999930816905
Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl,-2.9999998976707007
Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F,-2.999999386237995
Clc1ccc2c(c1)cccc2,-2.99999683772234
Clc1cccc(c1)Cl,-2.999950340767855
Clc1cccc(c1)[N+](=O)[O-],-2.9998554560229254
Clc1cccc(c1)c1ccccc1,-2.9999977144011964
Clc1cccc2c1cccc2,-2.999990205100146
Clc1ccccc1,-2.9998792186164893
Clc1ccccc1Cl,-2.999983669480521
CN1C2=C(C(=O)N(C1=O)C)NC=N2,-2.997320831675181
CN1C=C(c2ccccc2)C(=O)C(=C1)c1cccc(c1)C(F)(F)F,-2.999987410745882
CN1C=NC2=C1C(=O)N(C(=O)N2C)C,-2.999062437993074
FCC(F)(F)F,-2.9904059936848406
C1=C(C(=O)NC(=O)N1)F,-2.999807690827109
OC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O,-2.999818865990738
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,-2.999973636686142
Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2,-2.9999982380239536
CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1,-2.9999853782282555
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,-2.999999997381817
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,-2.9999999979010603
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,-2.999999999886499
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,-2.999999999135032
N#CN/C(=N\C)/NCCSCc1[nH]cnc1C,-2.9970691067547497
N#CSCC(=O)OC1CC2C(C1(C)CC2)(C)C,-2.9999996650345606
N#CSCSC#N,-2.999999438952024
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,-2.999999999263793
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,-2.999999999910257
N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F,-2.9999879773556537
N#Cc1ncccn1,-2.9995429118103853
NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N,-2.9988196793643485
NC(=O)C=C,-2.997756118076217
NC(=O)CC(C(=O)NC(C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2,-2.999946296820363
NC(=O)N1c2ccccc2C=Cc2c1cccc2,-2.9999416554895726
NC(=O)c1c(Cl)cccc1Cl,-2.9955125461006684
NC(=S)N,-2.9998693829111867
NC(=S)Nc1ccccc1,-2.999665804959974
NCC=C,-2.9992637929025054
NCCN,-2.999561469302225
NNC(=O)c1ccncc1,-2.999832119598188
Nc1cc(Cl)cc(c1)Cl,-2.999993081690291
Nc1ccc(c(c1Cl)Cl)Cl,-2.999996284647709
Nc1ccc(cc1)Cl,-2.9999996100580133
Nc1cccc(c1)N,-2.999945424213891
Nc1ccccc1,-2.9999957440158687
C1CC(OC1CO)N2C=CC(=NC2=O)N,-2.991527725858594
Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,-2.9999605542697925
O1CC1,-2.9953441390647706
O1CC1c1ccccc1,-2.9999040599368483
O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],-2.99999499965465
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,-2.999999992273194
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,-2.999999984223887
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,-2.9999999667340447
O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,-2.999999596354607
O=C1C=C(C)C(=O)C(=C1C)C,-2.999990022999362
O=C1C=C(C)C(=O)c2c1cccc2,-2.9999971489817323
O=C1C=CC2(C(N1)CCC1C2CCC2(C1CCC2C(=O)NC(C)(C)C)C)C,-2.999943636234417
O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C,-2.999993239170246
O=C1CNC(=S)N1,-2.9998297841491603
O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],-2.9996895440411873
O=C1NCCN1,-2.935136556645176
O=C1OCC(=C1)C1CCC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,-2.9998693829111867
O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,-2.9999728356073114
O=CCCCC=O,-2.999837070396736
O=CN(C)C,-2.802303035988814
O=Cc1ccc(c(c1O)O)O,-2.999785710939888
O=Cc1ccccc1,-2.999894318249079
O=N(=O)c1ccccc1O,-2.9999053762838637
O=NN(c1ccccc1)c1ccccc1,-2.999960463337993
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,-2.9999969239031854
O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F,-2.999940433785647
O=S1(=O)C=Cc2c1cccc2,-2.999915277258586
O=S1(=O)c2ccccc2c2c1cccc2,-2.9999730846519608
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,-2.9999991586048584
O=C1NC(=S)NC=C1,-2.9999398826262516
O=C1Oc2ccccc2C=C1,-2.999907103361322
CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,-2.999397440413926
O=S1c2ccccc2-c2ccccc12,-2.9999002299936177
OC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C,-2.999968449953766
OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,-2.999748232307224
OC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C,-2.9999724577129667
OC(=O)CN(CC(=O)O)CC(=O)O,-2.9981634616566515
OC(=O)COc1ccc(cc1C)Cl,-2.9991025712054995
OC(=O)COc1ccc(cc1Cl)Cl,-2.9998351837608475
OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,-2.999934987030966
OC(=O)c1ccccc1O,-2.9991449332871154
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-2.9997730135148117
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,-2.999902276277904
OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C,-2.999878940186645
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,-2.999874685882506
OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,-2.999471554748225
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,-2.9999504549809197
OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2C=C(C2=CC(=O)C=CC12C)Cl,-2.999890604363373
OCC(C)C,-2.984864387515638
OCC(Cl)(Cl)Cl,-2.9990045945826482
OCCNCCO,-2.998895921380098
OCCO,-2.244907772334566
OCCOCC,-2.9148861961797623
OCCOCCOCC,-2.970487907733336
OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,-2.9991624707178732
OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,-2.999055939123714
OCC1OC(C(C1OC1OC(CN)C(C(C1N)O)O)O)OC1C(O)C(N)CC(C1OC1OC(CO)C(C(C1N)O)O)N,-2.9991834176286414
OC1CC(=CC(C1O)O)C(=O)O,-2.999334726843798
OC1CC2(C)C(CC1O)C(=O)C=C1C2CCC2(C1(O)CCC2C(C(CCC(O)(C)C)O)(O)C)C,-2.9999948831816448
Oc1ccc(c(c1)C)Cl,-2.9999859395247586
Oc1ccc(cc1)Br,-2.99996564420521
Oc1ccc(cc1)Cl,-2.9999625026997756
Oc1ccc(cc1)[N+](=O)[O-],-2.9999036170976376
Oc1ccc(cc1)c1ccccc1,-2.9999785216952586
Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C,-2.9999890855966354
Oc1ccc2c(c1)cccc2,-2.999975452910843
Oc1ccccc1,-2.999858746245538
Oc1ccccc1Cl,-2.9999421903952594
Oc1ccccc1c1ccccc1,-2.9999958313061654
S=C1NCCN1,-2.9997423678843
S=C=NC(=O)c1ccccc1,-2.99998830500609
S=C=NCCc1ccccc1,-2.9999992038406496
S=C=NCc1ccccc1,-2.9999997115968497
S=C=Nc1ccc(cc1)N=C=S,-2.9999996009750975
S=C=Nc1ccccc1,-2.9999992603947248
S=C=S,-2.9999724577129667
S=P(N1CC1)(N1CC1)N1CC1,-2.9971159684968733
SC1=Nc2ccccc2S1,-2.9999679373067547
SCC(C(CS)O)O,-2.999825417784708
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,-2.9999320796367384
[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],-2.999858746245538
[O-][N+](=O)OCCOCCO[N+](=O)[O-],-2.9995418581132856
[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],-2.999996377570016
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,-2.999272220195463
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,-2.9999837818990267
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,-2.9999592619722195
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,-2.999628464770903
[O-][N+](=O)c1ccc(c(c1)C)C,-2.9998948038126176
[O-][N+](=O)c1ccc(c(c1)Cl)N,-2.999967566038265
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,-2.999808574407498
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,-2.9999960372196575
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,-2.9999752257794237
[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],-2.999743551596348
[O-][N+](=O)c1cccc(c1C)C,-2.999972330583546
[O-][N+](=O)c1cccc(c1C)Cl,-2.9999755093675815
[O-][N+](=O)c1cccc(c1Cl)Cl,-2.99997601167081
[O-][N+](=O)c1ccccc1,-2.999757338990492
[O-][N+](=O)c1ccccc1C,-2.9999275564039927
c1cc2cccc3c2c(c1)CC3,-2.9997339274940202
c1cc[n+]2c(c1)c1cccc[n+]1CC2,-2.9999902276277903
c1ccc(cc1)Oc1ccccc1,-2.9999963102240144
c1ccc(cc1)c1ccccc1,-2.999987668951668
c1ccc2c(c1)[nH]c1c2cccc1,-2.9999800473768503
c1ccc2c(c1)[nH]cc2,-2.99999146899886
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,-2.999999009168055
c1ccc2c(c1)c1cccc3c1c2ccc3,-2.999999476399563
c1ccc2c(c1)c1ccccc1cc2,-2.999996073550646
c1ccc2c(c1)cc1c(c2)cccc1,-2.9999998004737685
c1ccc2c(c1)ccc1c2c2ccccc2o1,-2.9999816768557763
c1ccc2c(c1)ccc1c2c2ccccc2s1,-2.9999990602766893
c1ccc2c(c1)cccc2,-2.9999287146969875
c1ccc2c(c1)cncc2,-2.9998054639918377
c1ccc2c(c1)nc1c(c2)cccc1,-2.999985907112016
c1ccc2c(c1)nccc2,-2.9997048790773335
c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,-2.999759563719999
c1ccc2c(c1)sc1c2cccc1,-2.9999974707020036
c1ccc2c(c1)scc2,-2.999560458384562
c1cccnc1,-2.9846891253831798
c1cccs1,-2.996206850150263
c1coc(c1)CNc1ncnc2c1[nH]cn2,-2.999991169200996
BrC1CCCCC1,-2.999871175044831
C/C=C/CC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,-2.9999833658734962
C=C1C2CCC(C1(C)C)C2,-2.9998385641443175
C=CC=O,-2.9999989837513072
CC#N,-2.9122999178856364
CC(=O)OC(C1CCC(=CC1)C)(C)C,-2.9999869983042196
CC(=O)OC1CCC2C1(C)C=CC1=C3CCC(=O)C=C3CCC21,-2.9999971226015854
CC(=S)N,-2.999769855818259
CC(CC(O)(C)C)O,-2.939744041392564
CC(COc1ccccc1)O,-2.997567795990926
CC(OC(=O)Nc1cccc(c1)Cl)C,-2.999982701836408
CC(OP(=O)(OC(C)C)C)C,-2.998517481914854
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,-2.999995734204812
CC1CCCCC1,-2.9999848294963254
CCCCCC=O,-2.999908588675853
CCCCCCCC,-2.9999966115584384
CCCCCCCCCC,-2.9999949765741047
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,-2.9999993602651647
CCCCNC(=S)NCCCC,-2.99969800482796
CCCCOP(=O)(OCCCC)OCCCC,-2.99998625958025
CCCCSP(=O)(SCCCC)SCCCC,-2.9999999789137184
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,-2.9999885975021243
CCCN(c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-])CCC,-2.9999999027252775
CCN(C(=O)SCc1ccc(cc1)Cl)CC,-2.999997168608004
CCN(C(=O)c1cccc(c1)C)CC,-2.9991643969817687
CCN(C(=S)SSC(=S)N(CC)CC)CC,-2.999998943182491
CCNC(=S)N,-2.9998841222643846
CCNCC,-2.9992379209899744
CCNc1ccccc1,-2.9999965326314957
CCNc1nc(NC(C)C)nc(n1)Cl,-2.999749389074697
CCNc1nc(NCC)nc(n1)SC,-2.999765577118468
CCOC(=O)C,-2.991871694838359
CCOP(=O)(N1CCSC1=O)SC(CC)C,-2.999998270183641
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,-2.9999997245771297
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,-2.9999999922909653
CCOP(=S)(OP(=S)(OCC)OCC)OCC,-2.9999999992920543
CCc1ccccc1,-2.999968522516859
CN(C(=N)N=C(N)N)C,-2.9896007983417094
CN(CC/C=C/1\c2ccccc2CCc2c1cccc2)C,-2.9999971880991696
CN=C=S,-2.9999961805572917
CNC,-2.9988984606904587
CNC(=O)ON=C(SC)C,-2.9999998913574375
CNC(=O)Oc1ccccc1OC(C)C,-2.999987697312292
CNC(=S)NC,-2.9998503764343907
CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F,-2.9999983518376085
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,-2.9999995916806137
COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OCC(C)C)C,-2.9999150819524965
COC(=O)Nc1nc2c([nH]1)cccc2,-2.999999239673723
COC1=CC(=O)CC(C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,-2.996881110415906
COP(=O)(OC=C(Cl)Cl)OC,-2.9999999992038404
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,-2.9999974881135687
COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,-2.9999999906243797
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,-2.999999918153521
COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,-2.9998393058746986
CS(=O)C,-2.6801104890308602
C[n+]1ccc(cc1)c1cc[n+](cc1)C,-2.999984968580339
Cc1c2ccccc2cc2c1cccc2,-2.999999354345771
Cc1cc(C)cc(c1)C,-2.9999498812766374
Cc1ccc(cc1)[N+](=O)[O-],-2.999902276277904
Cc1cccc(c1O)C,-2.999908377950988
Cc1ccccc1,-2.9990045945826482
Cc1ccccc1N,-2.999995124715099
ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,-2.9999969309780115
ClCC(Cl)Cl,-2.9996778931208716
ClCCCCl,-2.9975339606627656
ClCCOCCCl,-2.998332752787449
ClCCl,-2.9978071950646497
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,-2.9999959168061365
Clc1c(N)cc(c(c1Cl)Cl)Cl,-2.999997239422144
Clc1c(O)cc(c(c1Cl)Cl)Cl,-2.9999982621991714
Clc1cc(Cl)c(c(c1Cl)O)Cl,-2.9999975452910843
Clc1cc(Cl)c(cc1C)Cl,-2.9999971816170685
Clc1ccc(c(c1)[N+](=O)[O-])Cl,-2.9999438952023967
Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl,-2.999999969025807
Clc1ccc(c(c1)c1ccccc1Cl)Cl,-2.9999997862037913
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,-2.9999904500741397
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,-2.9999848991984583
Clc1ccccc1c1ccccc1,-2.9999962155741526
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,-2.9999993834049983
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],-2.9998551228146457
Nc1ccc(c(c1)Cl)Cl,-2.999996344052084
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,-2.999995840893895
Nc1cccc(c1)Cl,-2.9999992201698893
Nc1ccccc1Cl,-2.99999354345771
NC1=NC(=S)c2nc[nH]c2N1,-2.999901372051437
O/C=C\1/CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C,-2.99997082572986
O=C(C1C(C1(C)C)C=C1CCCC1)OCc1coc(c1)Cc1ccccc1,-2.9999999931451176
O=C1CCCN1C,-2.999987583476924
O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl,-2.9999049395206345
O=C1NCC(O1)COc1cc(C)cc(c1)C,-2.999661155843861
O=Cc1ccccc1O,-2.9999654856260665
OC(=O)/C=C\C(=O)O,-2.998278131425014
OC(=O)C(Oc1ccc(cc1)Cl)(C)C,-2.9996642623857572
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,-2.9992111398823815
OC(=O)CNCP(=O)(O)O,-2.9998764052566558
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,-2.999924316710498
OCCCl,-2.9973636686141747
OCCN(C)C,-2.9989009941605675
OCCOCCOCCO,-2.6532631495474686
Oc1c(Cl)cc(c(c1Cl)Cl)Cl,-2.999999223752883
Oc1cc(Cl)c(c(c1)Cl)Cl,-2.999996540606222
S=C(Nc1ccccc1)Nc1ccccc1,-2.99970555783662
S=C1SSC2=NCCN12,-2.999998803259469
[O-][N+](=O)c1ccccc1Cl,-2.9997709132347232
c1cc2ccc3c4c2c(c1)ccc4ccc3,-2.999999328571147
c1ccc(cc1)NNc1ccccc1,-2.999977664277772
c1ccc2c(c1)Oc1c(C2)cccc1,-2.999888570546641
c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,-2.9999993960513707
c1ccc2c(c1)oc1c2cccc1,-2.9999898842054575
c1ccccc1,-2.996688688785174