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SMILES,mazzatorta,swiss
OC(=O)CNCP(=O)(O)O,-0.7719253789441974,-0.745051357794347
CC(OC(=O)Nc1cccc(c1)Cl)C,-0.5197633332910852,0.8526019606523453
ClCCP(=O)(O)O,-0.016239191042638865,0.042579494938849424
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.03785591402685688,0.2478132149114476
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.18340080321223973,0.5057897307706736
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.26004020676066664,1.1269178314119968
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.34350890569841486,1.1840107302272953
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3487940218839363,0.32109939155527684
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.35338065059536966,0.34169281115210776
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3608722506294798,0.3649286265357719
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.39135531190515843,0.7101185893497507
COC(=O)Nc1nc2c([nH]1)cccc2,0.40639276248013095,-0.11647491190833141
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.43257365514742613,1.3533904493269542
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.49996946581612567,1.2602062139183252
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.5938005763366871,1.7893089737564094
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.6046910839214119,0.03335208899761858
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.6209484238156326,0.40399702961561096
CNC(=O)Oc1ccccc1OC(C)C,0.6216747904039281,0.6394065864347511
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.66220142273775,0.653607901682671
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7200594271604471,0.6781324193692118
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7320074096344176,0.6055658314011255
CN1CN(C)CSC1=S,0.7331335587788191,1.5699719815147728
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.7476902620601102,1.384376054498974
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.7492385520203118,0.5178413045887236
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.7613819790172666,1.1921944677293754
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.7713430418910647,0.8617920673318369
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.7731424297112764,1.0741672736326
Cc1cccc2c1n1cnnc1s2,0.7856330784033956,0.8620448764676394
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.80766185742396,0.8244012204816238
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.8166447297394875,-0.22833375628721286
CNC(=O)Oc1cccc2c1cccc2,0.8180342554207574,0.5240819585605319
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.8527257000881574,2.4090356263428507
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.8559865342138013,1.4395553268068126
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8658866701576757,0.8622662052462875
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.870954940112042,1.2716218656999372
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.894489815230026,1.4578096795663429
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.9052745614922894,1.16083631708535
CCNc1nc(NC(C)C)nc(n1)Cl,0.9358790941703782,1.3338191028424158
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.9432475594325607,1.9432475594325607
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9562841419387937,0.8340734503909036
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.9878016173329882,1.0360328271872385
Nc1nc(NC2CC2)nc(n1)N,1.0444950477343224,0.027463929127743564
O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.047226923919808,0.3796661101133605
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.070034717984175,1.0823684740575847
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.1096404686828705,1.286820378541783
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.1190378586994414,0.26170314076675805
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1362846674663016,1.2068664410308745
CSc1nnc(c(=O)n1N)C(C)(C)C,1.1549081642369436,1.1948459144687047
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.155665748672126,1.2525804230510118
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1607797146866263,1.1692125122974353
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1745924772260374,0.8397563813197468
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.189774204881748,1.0098791001331633
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.192201228281402,-0.20574554094266215
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.199920981217902,1.2211327542550814
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2165895677016367,1.2182589824272165
COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2548939653344497,1.181832402228591
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.2774401112445704,0.7722932179393288
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.285376897128516,0.5635340124406267
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2868960417984983,0.747924056200199
CON(C(=O)Nc1ccc(cc1)Br)C,1.3165566912097522,1.8429362996173768
CN(C(=S)SSC(=S)N(C)C)C,1.3202996191280358,1.5176696240691985
CC1=C(C)S(=O)(=O)CCS1(=O)=O,1.322776417451734,0.6238064131157152
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.3480148945878891,1.3428771906003532
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.3738648104853515,2.0728240963267153
CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.3842918746267547,0.9056337016638656
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.386909067965439,1.459598624189296
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.411773125869789,1.1817113326221342
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.4169486617141684,0.8088844776196935
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.468451742160401,0.9500861447485645
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.47670887081321,1.4341521813264824
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4773210761437898,1.370111513834565
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.4790581780219383,1.086355661467734
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5805145886084953,2.137081876700897
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.600222475511201,0.3954067884187704
CNC(=O)ON=C(C(=O)N(C)C)SC,1.6419889676679056,1.6847503251284301
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.6606555297890866,1.3171600908440846
OC(=O)COc1ccc(cc1C)Cl,1.7003184083376452,1.0236179201622833
CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.7122878245565132,1.777777917639287
OC(=O)C(CCP(=O)(O)C)N,1.7139254461244264,-0.10167835102796928
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.7158663871203643,2.1625567716931373
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.7192871730347057,2.22634517935135
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.7846332260251687,1.2435160355573907
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.7953374882517812,1.2984147471171126
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.8226655444942998,1.364446881497785
N#Cc1c(Cl)cccc1Cl,1.8376148441427587,1.7304170139333868
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.8391414693200085,1.9817989775037086
CCCSP(=O)(SCCC)OCC,1.953075825769965,2.3412361650066673
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9984393473574271,0.9015293343493707
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,2.0032782361791086,1.3811468505131965
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.013610946662931,1.7843888703871507
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.031451678702528,2.5085682643170304
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.106487904221944,2.0049706079134992
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.149323138641405,2.0701418925937802
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1583590177532916,2.04295777497737
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,2.197821700327843,1.6493666938778158
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.2645927430857946,1.1964063352286556
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.2838380008263486,2.3295964190287313
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.305860052357369,2.819186224245603
CNC(=O)CSP(=S)(OC)OC,2.3118593322532903,3.0592942995229597
COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3299703776416365,2.459628044724873
CSc1ccc(cc1C)OP(=S)(OC)OC,2.3309396948551875,3.14352487453815
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.492855751417989,2.4732602189766197
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.780101260955034,1.0792351019025128
CCOP(=O)(SC(CC)C)SC(CC)C,3.034055505212864,3.085640973700997
CCOP(=S)(SCSC(C)(C)C)OCC,3.68189490795996,3.4600461583436033
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8624876468778706,3.8697627521147706
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