compound_id,identity,scaffold_group,y,decision_score,p_raw,p_calibrated
M_a50d3e78fd8a7747,CCn1c(O)c(-c2ccccc2)[nH]c1=O,O=c1[nH]cc(-c2ccccc2)[nH]1,0,-0.9047417615725308,0.2880770394613897,0.246025265902865
M_02695ba9b892f5af,Nc1nc2ccccc2[nH]1,c1ccc2[nH]cnc2c1,0,-2.605118270608141,0.06880974269151045,0.133782175862033
M_83de8cffa4e2f709,CCCCCCCCCCC=Cc1cc(O)oc1O,c1ccoc1,0,3.6587121159969254,0.9748815200133893,0.708383787343314
M_855496726c34bd81,Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,O=C(Oc1ccc2ccccc2c1)c1ccccc1,1,1.596281809832031,0.8314980750496598,0.49507026135652876
M_39cf590a3634ac2a,Cc1nc(C)c(C)nc1C,c1cnccn1,0,-4.250197655750655,0.014060886643166853,0.06968118288517523
M_2d7ebca6bcdb89c6,CC1=CC(O)CC(C)(C)C1,C1=CCCCC1,0,-0.691777475733645,0.33363778163674296,0.2638134695171214
M_d590d5d5a601b35a,Cc1cnc(C)c(C)n1,c1cnccn1,0,-5.899597553884216,0.0027330574457652005,0.0349867914334138
M_2366461d4b7d229f,C=C(C)C1CC=C(C)CC1,C1=CCCCC1,0,-5.423215435211726,0.004393545876962754,0.04279444782734823
M_0fb1d6b86e8de272,CC1CCC(C(C)C)C(O)C1,C1CCCCC1,0,-3.231959110232331,0.03798060012797601,0.1049240368618149
M_a43563234ec9f96c,CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C,C1CC2CCC(C1)[NH2+]2,0,-5.72004210871536,0.003268852361543508,0.03775379294823441
M_e7af94b40fa526af,O=C(NCO)N(CO)c1c(O)n(CO)c(=O)n1CO,O=c1[nH]cc[nH]1,0,-3.705076641538999,0.02400778068060965,0.08692302247537259
M_996a545962502739,O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O,O=C(C=Cc1ccccc1)OC1CCCCC1,0,-3.811664717054634,0.02163300447873719,0.08327298411489006
M_da3c95e3b65c72c3,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,c1ccc(Cc2ccccn2)cc1,0,-6.955819877025011,0.0009521647367308862,0.022274086950744853
M_e2bf80405787525c,CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC(OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1,C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1,0,1.7528023120710134,0.8523059069265643,0.5122810476865827
M_8674242e2096f144,CC1=C(CC=O)C(C)(C)CCC1,C1=CCCCC1,0,-2.7026094661884565,0.06281955291175426,0.12888987523153764
M_5909dec8e68d59b7,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,c1ccc(C2(Cn3cncn3)OCCO2)cc1,0,1.3480273079893852,0.7938069300639097,0.4678127676420496
M_50b3a16a1a82b33f,c1ccc2c(c1)Oc1ccccc1S2,c1ccc2c(c1)Oc1ccccc1S2,1,-0.9767082423103561,0.2735454284008906,0.2402000946478764
M_d0ba2611b6e2b5de,Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1,c1ccc(Oc2ccc(Oc3ccccn3)cc2)nc1,1,-0.38554855735304683,0.40478935260505916,0.29079407821559183
M_85bdee943bc503f1,CCOC(=O)C1OC1c1ccccc1,c1ccc(C2CO2)cc1,0,-5.22228314302978,0.005366047689534281,0.04656512335650078
M_d73f38ac3ee399a0,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,c1ccc(Cn2ncc3ccccc32)cc1,0,-2.891968703323224,0.05255200972258327,0.11982277184846722
M_858b4a8a357db588,CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,c1ccc(Cc2ccccc2)cc1,1,-0.8413308582196306,0.3012545639299226,0.25123620071415614
M_39073bf356e45656,OCC1(O)OCC(O)C(O)C1O,C1CCOCC1,0,-3.762265154917253,0.022703629434392438,0.0849469888642835
M_ceb413e9d0d5e72e,C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CC(OC2OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C2OC2OC(CO)C(O)C(O)C2O)C1C3,C=C1CC23CCC4C(C(=O)OC5CCCCO5)CCCC4C2CC(OC2OCCC(OC4CCCCO4)C2OC2CCCCO2)C1C3,0,-7.339284094508259,0.0006490937497905315,0.018881844684022348
M_cd03188759596b79,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,0,-4.728869057441505,0.008759059845771015,0.057207268832592584
M_703864ed5a7500bb,O=c1ccc(=[N+]([O-])O)c2c(=O)c3c(=[N+]([O-])O)ccc(=O)c3c(=O)c12,[N+]=c1ccc(=O)c2c(=O)c3c(=O)ccc(=[N+])c3c(=O)c12,1,0.9679238496091971,0.7247054836241987,0.4265024738504788
M_bedb0e144fed8a8c,COC(=O)c1ccc(C)cc1C1=NC(=O)C(C)(C(C)C)N1,O=C1CNC(c2ccccc2)=N1,0,-2.795779755423066,0.05755265646796052,0.1243576730017549
M_b31c431c3d8a94b7,CSc1nc(NC2CC2)nc(NC(C)(C)C)n1,c1ncnc(NC2CC2)n1,1,1.5341304549119856,0.8226098454843053,0.4882371475966349
M_9e66153791dc88b5,COc1nn(CSP(=S)(OC)OC)c(=O)s1,O=c1[nH]ncs1,0,-2.785417898685275,0.058117270650268484,0.12485487888990333
M_1b22bb96f0cebe2d,NC1=NCC2c3ccccc3Cc3ccccc3N12,C1=NCC2c3ccccc3Cc3ccccc3N12,0,-0.7719633284082228,0.3160545520105606,0.2570200168463731
M_7eb81cb695de7782,CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl,O=C(NC1CCN(Cc2ccccc2)C1)c1ccccc1,0,-3.5204337813222315,0.028736386351455128,0.09358963401518039
M_00ed3a979111b18d,Cc1occc1SSc1ccoc1C,c1cc(SSc2ccoc2)co1,0,-3.022046847995835,0.046439749547303316,0.11391794442989513
M_b2da3b8f0c8598f0,CCCCCc1ccco1,c1ccoc1,1,-2.5323924800925353,0.0736183161298013,0.13753320528857327
M_eea236861ce0a721,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1,C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1,0,2.3118302582614145,0.9098520880495777,0.5732323789209585
M_477295b5e8203a3b,CN(C)CCOC(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,-4.29932295693891,0.01339586296159859,0.06829323979808866
M_110f15223a8bcde3,CC12CCC(CC1)C(C)(C)O2,C1CC2CCC1CO2,0,-1.6844215209967648,0.15651087391923527,0.18802307460663623
M_6827e655616e3e70,C=COCC1CCC(CO)CC1,C1CCCCC1,0,-4.244423602550527,0.014141158377583486,0.06984602138680503
M_27ed8e9fd9dac4ce,CC(=O)C=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,-3.1449616756309426,0.041290261868000014,0.10857291955819548
M_82801ab33418a16a,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,c1ccc(Cc2ccccc2)cc1,1,2.1249108375985095,0.8933009078919343,0.553006405830294
M_e1257663397f4099,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O,O=C(CNCCCc1ccccc1)N1CCCC1,0,-6.851698637265244,0.0010565401318925751,0.02329371799240799
M_db4560344000ec20,O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21,O=C1C(c2cc3ccccc3[nH]2)=Nc2ccccc21,0,0.040243207136638315,0.5100594442018008,0.3308763932470307
M_2152c92617d8fc85,O=C=NCC1CCCC(CN=C=O)C1,C1CCCCC1,0,-2.0140410444565235,0.1177365668043555,0.1668793343924821
M_635951ad76e1d186,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OP(=O)(O)O,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,0.18992571779409495,0.5473392141228506,0.34561321567515596
M_2205e0a6fce2c064,O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(c1ccccc1)c1ccccc1,0,-3.19877969657248,0.03921167080691625,0.10630271612924955
M_2cc0fbc708716e5a,COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,O=C(NC1CCCNC1)c1ccccc1,0,-1.1019963958509025,0.2493660168749789,0.23028594557872872
M_ce88fec6f579e2a6,O=P(O)(OCc1ccccc1)OCc1ccccc1,O=[PH](OCc1ccccc1)OCc1ccccc1,0,-0.7088987296481624,0.3298422263303548,0.26235330321874956
M_d93198a79519c710,Oc1ccc(Cl)cc1Cc1ccccc1,c1ccc(Cc2ccccc2)cc1,1,0.04797165266681347,0.5119906137754618,0.3316295224524157
M_7b7fdfd556c73451,CN(C)CCC(c1ccccc1)c1ccccn1,c1ccc(Cc2ccccn2)cc1,0,-5.017915860485616,0.0065747918351524316,0.05072316629272305
M_be64a1d527e0696a,NC(=O)C1OC(O)C(O)C(O)C1O,C1CCOCC1,0,-4.069801574333746,0.016793924155122462,0.07500452131125365
M_b9de3e38361200e1,CC(C)(C)OC(=O)c1ncn2c1C1CCCN1C(=O)c1c(Br)cccc1-2,O=C1c2ccccc2-n2cncc2C2CCCN12,0,-3.8221566977747017,0.021412052510821507,0.08292132473822829
M_846e0d7519012516,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12,0,2.802048998442075,0.9427864477350858,0.6249704830169011
M_d81f6a8e21ccab3a,O=C1NC(=O)C(=O)C(=O)N1,O=C1NC(=O)C(=O)C(=O)N1,0,-2.7916842529842087,0.05777520089557362,0.12455398925616461
M_23872b70091d0d03,OCCCC1CCCCC1,C1CCCCC1,0,-1.5764944263547376,0.1712925298445178,0.19537903162866524
M_6f41954e67ddbe21,Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2,O=C(NC1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1ccncc1,0,-0.029682200454010044,0.4925799946509774,0.3241019213590637
M_706ebf3b5654dda0,C1CCC2(CCCCO2)OC1,C1CCC2(CCCCO2)OC1,0,-2.8148892855544543,0.05652487006997872,0.12344517191204639
M_64deb0c55399c8b9,CC(C)(c1ccccc1)c1ccc(O)cc1,c1ccc(Cc2ccccc2)cc1,1,2.6611699145965924,0.9346961136561156,0.6103364551396776
M_765834aad4d0d875,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,c1ccc(N2CCN(CCc3nnc4n3CCCC4)CC2)cc1,0,-8.471072256497301,0.00020939635327856784,0.01156239154834473
M_0936831db000e5aa,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2OP(=O)(O)O,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,-2.9836948190252217,0.0481679463325137,0.11563205166926077
M_cf26a17c1bae111b,CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,O=c1[nH]c2ccccc2[nH]1,0,-2.9844880092491466,0.04813159333992037,0.11559637484636516
M_42dfa6592395b026,CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1,c1ccc(CN2CCCCC2)cc1,0,-4.391141776153314,0.012235028305714695,0.0657675566131226
M_5427d41ce55da3d3,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,O=C1NCC(CCN2CCOCC2)C1(c1ccccc1)c1ccccc1,0,-7.222740276065135,0.0007292676039445933,0.019855398334511658
M_1423c24623b5372b,CCC(=O)C=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,-3.4898808173387534,0.0296015275421809,0.09473602818330366
M_261cf9339778b10c,O=C(OCc1ccccc1)C(=O)OCc1ccccc1,O=C(OCc1ccccc1)C(=O)OCc1ccccc1,0,-3.531032760574958,0.02844203542566416,0.09319485910198957
M_990ec687284f7c7d,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,c1ccc2[nH]cnc2c1,1,-1.1928268750674933,0.23275373269559,0.22327991773148573
M_95adc300202115f5,CCC(=O)OC1(c2ccccc2)CCN(C)CC1,c1ccc(C2CCNCC2)cc1,0,-4.760047983671973,0.008492458803429255,0.056471996731266606
M_303f22af0618f0a5,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,O=c1ccc(-c2ccccc2)n[nH]1,0,-0.49030879061559407,0.37982082717740584,0.2813823999589054
M_b7e9958b3f530ca2,CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1,c1ccc(Cc2ccccc2)cc1,0,2.5931930573874684,0.9304222094972282,0.6032017040562094
M_3043bfefbf82c739,CC(C)(C)OC(=O)N1CC(F)CC1C(=O)O,C1CCNC1,0,-6.129267231224041,0.002173442334816736,0.031731384237978576
M_c9679f05a71b9c08,N#CC1(O)CCCCC1,C1CCCCC1,0,-3.5381377286343043,0.02824635964803609,0.09293106097530597
M_eaaa3d4bbf8770f1,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,C1CCCCCCCCCCC1,1,-4.8399264417683305,0.007845595590108504,0.054628623910433986
M_ac18bd0cfc60600c,CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,c1ccc(-n2nc3ccccc3n2)cc1,1,3.3094416216332805,0.9647512973768511,0.6756611010218666
M_9b7e5637bf8522bb,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,1,-1.592047772871041,0.169095984665949,0.19430567737582527
M_e296d41c54afef55,CCNC(=O)C1CC(C)CCC1C(C)C,C1CCCCC1,0,-3.2845020767513837,0.03610670290256686,0.10277304725474236
M_8cab4f8b47e30ae0,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F,O=C1CCCC(=O)C1C(=O)c1ccccc1,0,-3.5718329568936635,0.027336032627075443,0.09168910857754106
M_7e652627835eabb9,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,C1CC2OCC1OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)O2,0,-4.670143326665398,0.009283927328109887,0.058616634757254336
M_fa6e380a8f6fa7df,CC1=CCC23CC1C(C)(C)C2CCC3C,C1=CC2CC3CCCC3(C1)C2,0,-0.45045993331356327,0.38925141835078464,0.28494053856216306
M_693edef83e7d31f2,O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1,O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1,0,-1.5090237005423401,0.18108352575193007,0.2000872087895376
M_6d7aff5a59bbd1f5,O=C(NC1CN2CCC1CC2)c1ccc2c(c1)OCCO2,O=C(NC1CN2CCC1CC2)c1ccc2c(c1)OCCO2,0,-0.7670674772239052,0.3171138109598031,0.25743150304136764
M_acf044b15ce16b4a,C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,-1.10412514241817,0.24896776517603605,0.23011999951971965
M_b70a5f6fdf0c8d71,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,O=S(=O)(Nc1ncccn1)c1ccccc1,0,-3.7336838604974414,0.02334652260945896,0.08592941182302609
M_1f6690da2be0fc43,CNC(=O)CC(N)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(O)cc1,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,-3.660092016553964,0.025084711747157037,0.08850650222175821
M_dc01a387cb3e1b36,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,O=C(C=CC=CC=CC=CC1=CCCCC1)Oc1ccc2c(c1)CCCO2,0,0.9277935468249137,0.7166274296524808,0.422190193449046
M_058893d538a1c9a5,CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCC(=O)N1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O,O=C(CNC(=O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)C1CCC(=O)N1)NCCc1ccccc1,0,-10.016161106800801,4.4670118138171186e-05,0.0058931424523133
M_9bb0f76e331e67cf,CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12,c1ccc2c(c1)CCC1C2CCC2CCCC21,1,-1.6212418238113386,0.1650336787066159,0.19230305807438694
M_145e3f718d0bf748,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,O=C(CCN1CCCCC1)c1ccccc1,0,-5.999080747240914,0.002474891539399033,0.03353893429628677
M_ec678363ab12288e,CNC(C)CC1CCCCC1,C1CCCCC1,0,-5.7651936937613275,0.003124991928511387,0.03703881554770444
M_993366bce4e17d09,O=NN(c1ccccc1)c1ccccc1,c1ccc(Nc2ccccc2)cc1,0,-2.37893558475903,0.08479313132152005,0.14573826905499568
M_99a00c6e2fba83ca,O=Nc1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,1,-0.678221701520612,0.33665831588747464,0.26497325005132993
M_02e516f5a6f36c57,O=c1[nH][nH]c2ccccc12,O=c1[nH][nH]c2ccccc12,0,-1.7823297969917664,0.1440156897003096,0.1815357273161274
M_4189ecbdc2c73e34,O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I,O=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1,1,0.39080089622335556,0.5964754838813715,0.3658614066216691
M_2fc7209f4cdc43d2,CNC(=O)N(c1ccccc1)c1ccccc1,c1ccc(Nc2ccccc2)cc1,0,-4.047720141069819,0.017162447440282304,0.07568123243749626
M_de4af25b1ec0abd8,Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1,c1ccc(Cc2ccccc2)cc1,0,-1.7120246138871233,0.1529012984086391,0.1861762697372311
M_354bb116e465a321,CN(C)C(=O)C(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,-3.5413359312714796,0.02815870609716033,0.0928125347957964
M_b560dcb00caab482,CCC(C)(C)C1CCC(O)CC1,C1CCCCC1,0,-2.4399925901262813,0.08017345861725259,0.1424260641453309
M_2e0d4c9cd2077e66,C(COCC1CO1)OCC1CO1,C(COCC1CO1)OCC1CO1,0,-4.342482213181071,0.012837270344471633,0.06709504146882007
M_db4ef98e0cdd1357,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,C1=CC2CC1CC2C(CCN1CCCCC1)c1ccccc1,0,-4.2898585882272915,0.013521525764592346,0.06855863013974886
M_83b91ea22e0f72ca,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,O=c1cc[nH]c(=O)[nH]1,0,-3.0974957746990492,0.04321067004901975,0.11061039850611654
M_38e78c92cd542041,Oc1ccc2ccccc2c1N=Nc1ccccc1,c1ccc(N=Nc2cccc3ccccc23)cc1,1,3.1767050248430806,0.9599481737208277,0.6627361946868484
M_4b7a039b276c315b,Nc1c2ccccc2nc2ccccc12,c1ccc2nc3ccccc3cc2c1,1,-0.4991050381770803,0.37775101118754484,0.28060062763673943
M_926ce497f4684fba,Nc1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,0,-0.9192805454290709,0.2851045108040349,0.24484082313794922
M_0fbcc87ba67e0ae5,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,c1ccc(Cn2ncc3ccccc32)cc1,0,-4.030341303531495,0.017458065029284823,0.07621776429066554
M_f63b7de1e7f7a0d5,CCCCc1c(O)n(-c2ccc(O)cc2)n(-c2ccccc2)c1=O,O=c1ccn(-c2ccccc2)n1-c1ccccc1,0,-0.5445592608075884,0.36712762083845796,0.27658204144206816
M_a4e47a389b288e9b,CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,1,-3.625746079287799,0.025938500317856897,0.08973298137859304
M_9e2a72c973091205,Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1,c1ccc(-c2nnc(-c3ccccc3)nn2)cc1,0,-0.8002530106401968,0.3099714000446674,0.25465076547685367
M_12d21e14fd18b472,CNc1ncnc2[nH]cnc12,c1ncc2nc[nH]c2n1,1,-5.47853188445165,0.004158093318488375,0.04180867579712325
M_5c02d47ce965bbdc,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,c1ccc(Cc2ccccc2)cc1,1,0.2566152680490066,0.5638040684419919,0.3522778862267094
M_f4e302dcfa18db13,CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,C(=CSSCC1CCCO1)NCc1cncnc1,0,-4.060223996560273,0.016952802112950423,0.07529735178989619
M_bf3967386a926eaa,CC1(C)CC(N)CC(C)(CN)C1,C1CCCCC1,0,-0.9694299047127197,0.27499414887591617,0.24078491365267446
M_7ab0686ba7936455,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N,c1cn(C2CCCO2)cn1,0,-6.653189144333071,0.0012882401523658527,0.025365376027597638
M_24d8b3d9419f8d50,CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12,O=c1ccc2ccccc2[nH]1,0,-1.7648190274882578,0.14618781738610656,0.18268305493342948
M_6b36611c860bd65d,OCC1OC(S)C(O)C(O)C1O,C1CCOCC1,0,-5.587868958293116,0.003729038077828332,0.03992375534697127
M_9d576fff2779f29b,Clc1cccc(Cl)c1NC1=NCCN1,c1ccc(NC2=NCCN2)cc1,0,-3.8068291440084634,0.021735586558123902,0.0834355138901158
M_f4e7ff17ece17427,CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1,C(=Cn1cncn1)c1ccccc1,1,-1.7593922842964709,0.1468664682390173,0.18303976287593463
M_30224b7775907712,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=C(C[n+]3cccc4c3CCC4)CSC12)c1cscn1,0,-7.016037609921829,0.0008965696456872909,0.021704433506703695
M_dbb62ad033475183,CCN(CC)CCOC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,O=C1CCC2C1CCC1C3CCCCC3=CCC21,0,-4.142989383408449,0.01562723565737143,0.07280117631024363
M_81c5eb8f4e76e197,O=C(C=Cc1ccccc1)OCCCc1ccccc1,O=C(C=Cc1ccccc1)OCCCc1ccccc1,0,-3.4556350703236385,0.03060125313949254,0.09603591103644209
M_388c1a75ce21c56d,CC1=C(C=O)C(C)(C)CCC1,C1=CCCCC1,0,-2.1575991303364104,0.1036232452327571,0.15828304295434542
M_6b7bd74471640e5c,CN1CCCC1,C1CCNC1,0,-5.976285963681812,0.0025318095779490154,0.03386549011274623
M_29fde42d9fb06971,O=C1CCCCCCCCCCCN1,O=C1CCCCCCCCCCCN1,0,-4.907422245319632,0.007337283653996524,0.05311534677866107
M_089ab51f23001bb9,O=C(O)C1CCCN1,C1CCNC1,0,-3.747793203713279,0.02302696337199852,0.08544315231471361
M_443f2c577d032a34,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,O=C(C1COc2ccccc2O1)N1CCN(c2ncc3ccccc3n2)CC1,0,-1.9223466971391934,0.1276001075643595,0.1725629452307467
M_bb6dae2852832aeb,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,O=C(c1ccccc1)c1ccc[nH]1,0,-8.011349550802706,0.0003315668290885462,0.014117320587056307
M_cc3154f0a7924060,COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,O=C1CC2SCC(CSc3nnn[nH]3)=CN12,0,-4.364697764708155,0.012558769876780092,0.0664859200663389
M_663a1f4641730803,CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(Cc2ccccc2)cc1,1,1.3853612822146797,0.7998506655837628,0.4719036449647715
M_171320021f7855d3,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=C(CSc3nccs3)CSC12)c1cscn1,0,-7.337370887136775,0.0006503359810611553,0.01889744234525378
M_aa4b91bf50abedf9,CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O,O=C(CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)NCC(=O)N1CCCC1,0,-7.0615478392233575,0.000856715281350597,0.02128338683732152
M_3ffb8286b6890982,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1,1,7.953462002215858,0.9996486801106367,0.9414100744334363
M_f0d253564d8654c3,c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1,c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1,0,-5.580212115555347,0.0037575926260322535,0.04005306048880346
M_165109c47745ff49,CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1,c1ccc(OCCOCCOc2ccccc2)cc1,0,-1.9154568174264361,0.12836904729617848,0.1729961376758415
M_015ee56358d80b06,Oc1ccc(Cc2ccc(O)cc2)cc1,c1ccc(Cc2ccccc2)cc1,1,0.08040917139376624,0.5200914686731467,0.33479990147562994
M_32a1baf12d631c9a,C1=CCC(c2ccccc2)CC1,C1=CCC(c2ccccc2)CC1,0,-0.4393817941127054,0.3918882851959738,0.2859345092932777
M_91ebfd820740c2dc,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,O=C(Nc1ccc(OCCN2CCOCC2)c2ccccc12)Nc1ccnn1-c1ccccc1,1,-2.3835687643881505,0.0844342724844745,0.14548470603060204
M_a25de604941683c9,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1,0,-2.903131476246655,0.051998979948374595,0.11930584804134267
M_c26b44d53faff8e4,COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,c1ccc(CCNCCCOc2ccccc2)cc1,0,-7.208380329299116,0.000739807596215073,0.019978707460671232
M_a64ea7f70834dd08,c1cc(CCCc2ccncc2)ccn1,c1cc(CCCc2ccncc2)ccn1,0,-0.5955619198856583,0.35535971168346253,0.27211549070924623
M_9c9fa549dad2bb46,CC(=O)OC1C(=O)OC2C(OC(C)=O)C(=O)OC12,O=C1CC2OC(=O)CC2O1,0,-4.220453671380317,0.014479248862094278,0.07053418138826148
M_38e22245402cfe92,CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1,C1=CC2=CCC3CCCCC3C2CC1,0,0.40628562676801083,0.6001969083106214,0.36744322130136053
M_a9ce389b4f238472,C1CCC(NC2CCCCC2)CC1,C1CCC(NC2CCCCC2)CC1,0,-1.2264699507828984,0.22679986404164948,0.22072378809612006
M_f199c4d541256fe5,C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,O=C(Cc1ccccc1)OC1CC2[NH2+]C(C1)C1OC21,0,-7.551591380810679,0.0005249977839368608,0.017227234209881852
M_84263e09c284dfd3,NCC1(CC(=O)O)CCCCC1,C1CCCCC1,0,-5.431867034473204,0.004355863491781172,0.04263881926448837
M_b6d3048fa5980583,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,O=C(c1ccccc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,-6.243772799817987,0.0019387469269405197,0.03021972900475474
M_5c127711a2c72f35,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,c1ccc(Cc2ccccc2)cc1,1,1.7069616069218814,0.8464417752606662,0.507241658518061
M_d8a421815f211110,CC(=O)Nc1c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c(I)c(N(C)C(C)=O)c1I,O=C(NC1CCCOC1)c1ccccc1,0,-7.670358750738333,0.0004662329796529403,0.016364639101806345
M_567811b65bb1b5dd,c1ccc2[nH]cnc2c1,c1ccc2[nH]cnc2c1,0,-1.7956701060501499,0.1423789578381128,0.18066542240436206
M_c39cf0bbfd550795,CC(C)SCc1ccco1,c1ccoc1,0,-4.425608665156254,0.011825411418921523,0.06484207807290111
M_632644ca9acd5418,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,C1=CC(NC2CCC(OC3CCC(OC4CCCOC4)OC3)OC2)CCC1,0,-8.663419152465934e-05,0.4999783414521324,0.3269603993765327
M_052fcfe5b5c2842a,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,C=C1C2C=CCC1c1ccc(=O)[nH]c1C2,0,-1.4982474120358522,0.18268706158217016,0.20084701719917925
M_2945f3039f5b6c68,CC1CC(O)CC(C)(C)C1,C1CCCCC1,0,-1.9169762161876827,0.12819913708129904,0.1729005335519931
M_a303caaeb628e744,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,O=C(NCc1ccccc1)c1ccccc1,0,-4.950983153822061,0.007026724021697508,0.05215979665980725
M_93daf48f0cec1a5f,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,c1ccc(CC2=NCCN2)cc1,0,1.1531654911800713,0.76008863177766,0.44654326104819236
M_d5fec301fbc20fa8,O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,-4.332936295650334,0.012958805007906216,0.06735836575846864
M_ffc96be209f21825,C=C(C)C1CNC(C(=O)O)C1CC(=O)O,C1CCNC1,0,-4.995031220818864,0.006725964748166695,0.05121009366038927
M_aa2a1238319f36cc,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,c1ccc(Cc2ccccn2)cc1,0,-5.662270965202904,0.003462586035899761,0.038687954451402606
M_7adf4a9c9a7cf762,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,C1=C(Cc2ccccn2)c2ccccc2C1,0,-2.7393272797251322,0.06069224288832679,0.1270871911269193
M_85287ad12c06bd68,O=C1NS(=O)(=O)c2ccccc21,O=C1NS(=O)(=O)c2ccccc21,0,-1.2228709083533205,0.2274316186854828,0.22099623090246975
M_5bb448bc24b197fa,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,c1ccc(Cc2ccccc2)cc1,0,-2.4637397699656898,0.07843957458588267,0.14115488791309255
M_5e30c444171166c9,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C,O=C(Cc1ccccc1)OC1CCNCC1,0,-5.574484861045725,0.00377909349836035,0.040150041918455226
M_f74f5aa7510a9e1b,CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)O)NC1=O)C(C)O,O=C1CCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1,0,-6.282104599298345,0.0018659736159638504,0.029729451439709988
M_6083550c74339adf,CN1C2CCC1CC(O)C2,C1CC2CCC(C1)N2,0,-5.11247735148282,0.005985110694985541,0.04875724404123298
M_d4cfcf29405a9bb1,CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CC=C4CC(=O)C=CC4(C)C3C(O)CC12C,O=C1C=CC2C(=CCC3C2CCC2C3CC3OC(C4CCCCC4)OC32)C1,1,-4.531747986207026,0.010647263824478899,0.062067728386845
M_8b77813c29372022,CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(O)C(O)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O,O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1,0,-5.115183820068346,0.0059690306402325356,0.04870205459538799
M_c28dc06a5aea7b75,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,O=C1NC(=O)C(C2=CCCCC2)C(=O)N1,0,-1.9498813911817705,0.12456629184744328,0.17084030626277877
M_5bf7cde18990daae,O=C1NC2NC(=O)NC2N1,O=C1NC2NC(=O)NC2N1,0,-3.015843692087251,0.04671521866622538,0.11419367958049706
M_cd1f11329cfe031f,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,0,-1.183555952745777,0.23441342895165038,0.22398799846177436
M_71994169d8a96ec3,CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12,0,-4.667438461617655,0.009308839013401203,0.05868232743121178
M_0e66e07cc6929cbc,Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl,O=c1cc[nH]c(=O)[nH]1,0,-4.890936482579562,0.00745833729478845,0.0534812698970123
M_dc95ed86fb31a69a,C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1,O=C(Cc1ccccc1)Oc1ccccc1,0,-2.039145014117838,0.11515382081891583,0.16534962271270132
M_18db0edd199a42af,CCCC(=O)C(CC)Sc1ccoc1C,c1ccoc1,0,-3.6388902590775665,0.025608464739300816,0.08926180880316704
M_51b1be0042e056cd,Cc1nc2cc(Cl)ccc2[nH]1,c1ccc2[nH]cnc2c1,0,-1.1407127581200545,0.2421895217834417,0.22728093244234854
M_d11244c70a8ecf60,CC1(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)CCCCC1,O=c1[nH]cc(Cc2ccc(OCC3CCCCC3)cc2)s1,1,1.4529070681046488,0.8104454314456397,0.4793142103158187
M_85c67a1329ee78a4,CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,O=C(Nc1ccccc1)c1ccc2c(c1)CCCC2,1,1.1776218772581553,0.7645199415808569,0.44920362459812135
M_c4d0a0f4a6acaf23,CCC(=O)OC(C)(C)C1CC=C(C)CC1,C1=CCCCC1,0,-3.1814415676959795,0.03987011342000292,0.10702948580492627
M_8aba64e2dc7173fc,O=S(=O)(O)NC1CCCCC1,C1CCCCC1,0,-2.8884149167910875,0.052729235432146464,0.11998774557072715
M_0739216ad9a936c8,CC(=O)C1CCC2C3=CC=C4CC(=O)CCC4(C)C3CCC12C,O=C1CCC2C(=CC=C3C4CCCC4CCC32)C1,0,-2.9097669091198943,0.05167285637185724,0.11899948998420264
M_a6cfe9a8c0baba4a,OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O,C1CCCCC1,0,-4.329131102336126,0.013007567068784765,0.06746359911822496
M_900e202744875aec,C1CCCCCCCCCCC1,C1CCCCCCCCCCC1,0,-3.5264395561482025,0.028569235124916287,0.09336575613473652
M_5097a43dda9310a8,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OP(=O)(O)O,O=C1OCC2C(OC3CCC4OCOCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4,0,2.1298203053696643,0.8937679481013422,0.553540197549526
M_c9161eebdaae1f7e,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,O=S(=O)(Nc1ncccn1)c1ccccc1,0,-4.04802677808762,0.017157275884112394,0.07567179692417333
M_926adbca5b6e65f8,COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],C1=CC(c2ccccc2)CC=N1,1,0.3251431786472354,0.580577170271457,0.3591866875983778
M_b2b55674b05aab50,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O)CC1O,C=C1CCCCC1=CC=C1CCCC2CCCC12,0,0.7081980663150063,0.6700028761487836,0.3988187727435324
M_2f1982670081a78c,CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1,O=S(=O)(Nc1nncs1)c1ccccc1,1,-0.865685969703526,0.2961527541617552,0.24922612264832075
M_ba90eac9a1f9f1af,CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F,c1ccc(-c2ccc[nH]2)cc1,1,-1.5727277123304688,0.17182788238232446,0.19563965115737025
M_24fd1469e50c9b58,O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,c1ccc2c(c1)CCc1ccccc1C2,0,-5.837089578320473,0.002908834911240217,0.03592714225360971
M_5c9e13b2f77babc2,CCC(=O)OC1C(N2CCCCC2)CC2C3CCC4CC(OC(C)=O)C(N5CCCCC5)CC4(C)C3CCC21C,C1CCN(C2CCC3CCC4C5CC(N6CCCCC6)CC5CCC4C3C2)CC1,0,-4.357870815293044,0.012643713538763954,0.0666725574084149
M_e5b22a4ede539f76,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,c1ccc(-n2ccnc2)cc1,0,-0.8430336014212516,0.300896257399459,0.2510953201393054
M_b5a28838fa5037ab,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,C1C2C3C4CC5C3C1C5C24,0,-2.3510785990032494,0.08698007782521583,0.1472705505084261
M_def66d9ce4c20da7,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl,O=C1C=CC2C(=CCC3C2CCC2C(OC(=O)c4ccco4)CCC23)C1,1,0.6791123669850299,0.6635405581276735,0.3957550563303052
M_dbd8782f99217d7a,CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,c1ccc(Cc2ccccc2)cc1,1,3.628753027974472,0.9741373641287877,0.7056538495622773
M_f1436dd43b6ed45a,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,O=C1Cc2ccccc2CCN1CCCNCCc1ccccc1,0,-9.75974326444943,5.7726108936714015e-05,0.006592183591799146
M_70696a9b18e90040,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1,0,-4.828776556787073,0.00793286474789313,0.05488248597678513
M_aca8a131a5dbdade,COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(C)=O)CC1OC1CC(N)C(O)C(C)O1)C3=O,O=C1C2=C(C(=O)c3cc4ccccc4cc31)C(OC1CCCCO1)CCC2,1,6.144193419399256,0.9978586890119329,0.8787787078644412
M_55b23cfb29735605,COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,O=C1c2ccccc2S(=O)(=O)N1COc1cc(=O)n2cccc(OCCN3CCCCC3)c2n1,0,-2.3230165994822074,0.08923459095058858,0.14882755997849695
M_ff6b02a17defd926,COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1,0,-8.450378915453541,0.00021377367159436403,0.011666891399418488
M_511af92a25f98133,CC(=O)N1CC(O)CC1C(=O)O,C1CCNC1,0,-5.7640501005166564,0.0031285565054111463,0.037056762654355264
M_dcbee0ce71a0a74f,C1CNCCN1,C1CNCCN1,0,-4.472968860652725,0.011284585493097217,0.06359015955399938
M_a2fb6105521cbf7a,NC1CCCCC1N,C1CCCCC1,0,-2.095245603712808,0.10955978288546785,0.1619717972463896
M_040051783f36aac6,O=NN1CCNCC1,C1CNCCN1,0,-6.645242357435066,0.001298504961158767,0.025451942814494016
M_22f36b13f8697398,COc1ccc(CCNCC(O)c2ccc(O)cc2)cc1OC,c1ccc(CCNCCc2ccccc2)cc1,0,-2.636779102972909,0.06680856301425608,0.1321763921772773
M_cb868649f37e42f3,Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,c1ccc(Cc2ccccc2)cc1,1,3.955884771460468,0.9812177987285144,0.7346363057203237
M_6dbad1f6b4db2efd,COC(OC)(C(=O)c1ccccc1)c1ccccc1,O=C(Cc1ccccc1)c1ccccc1,0,-2.3884664787476027,0.08405642385726189,0.1452170637541557
M_d32ad0eef77191cc,CC1CCC2C(C)(C)C3CC12CCC3(C)O,C1CC2CC3CCCC3(C1)C2,1,-0.5553122522456544,0.3646328063551452,0.2756365907942671
M_6c6b40ed035568bb,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(C(c2ccccc2)c2ccccc2)cc1,1,1.72654796529448,0.8489703343812371,0.5093950780708214
M_70f2ebf624de3960,CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F,N=C(C1=NOCCO1)c1ccccc1Oc1cc(Oc2ccccc2)ncn1,1,-2.6800787182013877,0.06415914978546775,0.13000679019564612
M_eeb183a0abdf3cb9,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,O=C(NC(CCNS(=O)(=O)c1ccccc1)Cc1ccccc1)OC1COC2OCCC12,0,-5.105016498414787,0.006029661464499332,0.04890969077193963
M_d72f1fa39db2d6eb,CC(=O)OC1CC2CCC1(C)C2(C)C,C1CC2CCC1C2,0,-2.149579961996521,0.10437048060612049,0.15875359647385232
M_1dd2808bb6bb4b11,CC1(C)C2CCC1(C)C(O)C2,C1CC2CCC1C2,0,-3.1051557412105026,0.042895085930999784,0.11027934298069461
M_e14f2aa9480e4055,CCC(=O)OC1CC2CCC1(C)C2(C)C,C1CC2CCC1C2,0,-3.031117258163329,0.04603973207938016,0.11351580213143157
M_7a56874c1c878c84,O=C1CCCC=CCCCCCCCCCC1,O=C1CCCC=CCCCCCCCCCC1,1,0.24460410784308406,0.560847945415387,0.3510731969309607
M_3549427f03052186,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,c1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0,-0.9618781850968947,0.27650230855944063,0.24139272602870632
M_b24478a8f1b2baad,O=c1cc[nH]c(=O)[nH]1,O=c1cc[nH]c(=O)[nH]1,0,-3.86836663487339,0.020464904268566838,0.08138853475348268
M_bbea9e5a88467a4c,CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1,0,-3.916665335788923,0.019518800614082107,0.07981410023609503
M_707ca5e263e5b559,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,O=C(c1ccccc1)c1c[nH]c(=O)[nH]1,0,-3.901410094528694,0.019812902652286402,0.08030835951402934
M_02c7e950e749bec2,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21,0,0.6084427913150128,0.6475854999467507,0.3883455751010651
M_3191fe467708de24,O=C(O)c1ccccc1C(=O)OCc1ccccc1,O=C(OCc1ccccc1)c1ccccc1,0,-5.664366094761929,0.003455364104795884,0.038653691699907414
M_7f7100996382ab51,COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5,0,-2.367052245629846,0.08571987883979378,0.14639029205638282
M_490e5f4efec0fd7c,O=CC=C(c1ccccc1)c1ccccc1,C=C(c1ccccc1)c1ccccc1,1,-3.0177654316756493,0.046629712526148136,0.11410819464856352
M_12891ed8419e752c,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,C1=CC23CCNCc4cccc(c42)OC3CC1,0,-2.762935484008484,0.059360246338703085,0.12593954270834878
M_e0beb5e306f1efef,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)O,O=C1C=C2C=CC3C4CCCC4CCC3C2CC1,0,-5.767188062403524,0.0031187851714129505,0.037007536698927215
M_4b047f5ab63d8bd8,C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,-0.25455395275370307,0.43670293535324184,0.30281985027835956
M_24cb9106eab3f949,O=C(O)C1(c2ccc3c(c2)OCC(Cc2ccc(-c4ccccc4)cc2)C3O)CCCC1,c1ccc(-c2ccc(CC3COc4cc(C5CCCC5)ccc4C3)cc2)cc1,0,-0.9993863361122215,0.2690620921197287,0.23838413139413037
M_67d8cc040782f316,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0,-2.0124204567768373,0.11790500912267102,0.16697847280721792
M_1942b5abbe450569,COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,C1CC2CCOC3OC4CCC(C1)C23OO4,0,-4.857272135196962,0.007711722181763946,0.05423589332261247
M_f51862dda809fc0f,CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)C(C)C12,O=C1CC2CC(SC3Cn4cnc[n+]4C3)=CN12,0,-4.323415866809226,0.013081145968785155,0.06762194164744753
M_130e233e15e9053e,CC(O)C1C(=O)N2C(C(=O)O)=C(C3CCCO3)SC12,O=C1CC2SC(C3CCCO3)=CN12,0,-4.416169584342395,0.011936222253205508,0.06509431707226875
M_3914a495481a9705,CCC(=O)C1=C(C)CCC(C(C)C)C1,C1=CCCCC1,0,-3.3731248848598083,0.033146018301386165,0.09923344243543564
M_3808e5e22b8bcc01,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,1,-0.3300583679994875,0.4182264213925471,0.2958538602257218
M_a77d55783384fab2,N#CC1(N)CCCCC1,C1CCCCC1,0,-4.732793198224087,0.008725054721593092,0.0571142360696192
M_9f4bd91f2acb0a65,Oc1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,1,2.0999290711038157,0.8908962847001152,0.5502883452641543
M_4a5b4eb27d2e8402,O=Cc1ccco1,c1ccoc1,0,-4.675714738782305,0.009232822801214463,0.058481539919648454
M_39d2b6272e06abef,c1ccoc1,c1ccoc1,0,-3.679128457748549,0.02462335159970141,0.08783325610694061
M_843af64c298db2f5,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,O=c1c2ccccc2ncn1-c1ccccc1,0,-3.4563385778894307,0.030580390606887255,0.09600904799654564
M_735ca12353622aec,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,c1ccc(NCc2ccco2)cc1,0,-5.428739355416698,0.004369448940935489,0.042695018746390964
M_4d6ca546e472f4d3,CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O,O=C1CCOC2OC3CCCCC3OC12,0,-6.9460891056591105,0.000961466308152453,0.022367500204294913
M_1e3de9f19ae16e20,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12,0,-0.5880372583020659,0.35708532500378715,0.27277161464379773
M_c336c3fdece9cc9a,NCC1CCC(C(=O)O)CC1,C1CCCCC1,0,-6.624510582245405,0.0013256702055328003,0.025679136966501735
M_87267c06a7267df6,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,O=S(=O)(Nc1ccncn1)c1ccccc1,0,-4.102280670550129,0.01626596519711165,0.07401926244971144
M_fecc201abd8bbc0a,O=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)O)cc2)cc1,C(=Cc1ccc(-c2ccc(C=Cc3ccccc3)cc2)cc1)c1ccccc1,0,-2.4295814484790674,0.08094459887828369,0.14298637145058138
M_99769322a6bacd05,O=C(O)c1ccco1,c1ccoc1,0,-5.495331123244924,0.004089107230784992,0.04151362685265604
M_62cefa6566f3f118,Cc1occc1S,c1ccoc1,0,-4.67455124957323,0.00924347198876513,0.0585097279014256
M_c0db04e20a0b3cfb,O=[N+]([O-])c1ccccc1Nc1ccccc1,c1ccc(Nc2ccccc2)cc1,0,-0.925933322327888,0.28375048307285555,0.24430012280016342
M_6ca5c5054c3dfe0a,O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O,O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O,0,-1.1877577509950372,0.23366020005063207,0.22366688198536028
M_fba8ed2fbe55b1a3,c1ccc(CN2CCNCC2)cc1,c1ccc(CN2CCNCC2)cc1,0,-4.1034818834599935,0.0162467552931497,0.07398305276190045
M_2b7bb0100b5e3864,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,-2.7937701280611758,0.057661756325713326,0.12445397048256174
M_4b742dde25e54b63,CC1N=C(N)OC1c1ccccc1,C1=NCC(c2ccccc2)O1,0,-5.720195077757207,0.0032683540007332353,0.037751348433409465
M_e678825414f631a2,O=C1OC(=O)c2ccccc21,O=C1OC(=O)c2ccccc21,0,-1.0867084389769435,0.2522386073941126,0.23148017831927667
M_c5b7b4484930ebcc,c1ccc2sc(SNC3CCCCC3)nc2c1,c1ccc2sc(SNC3CCCCC3)nc2c1,1,0.23422937375029385,0.558291082894056,0.3500341614788274
M_1ab5212917da36f9,NC1CCCCC1,C1CCCCC1,0,-1.8614082442227902,0.1345389940480904,0.17642423526560289
M_3647670acb2f50a6,Cc1cc(=O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)c[nH]1,O=C(NC(C(=O)NC1C(=O)N2C=C(CSc3nnn[nH]3)CSC12)c1ccccc1)c1c[nH]ccc1=O,0,-4.156374839922513,0.015422656298156864,0.07240470847294847
M_ce0df2733d537c64,CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,O=C(NCCNC(=O)c1cccnc1)c1cccnc1,0,-5.900977501221885,0.0027292988578257273,0.034966301849590875
M_5573ab9c5b3ad18a,O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1,O=C(CCCN1CCN2CCCC2C1)c1ccccc1,0,-0.8502289031156907,0.2993848420782507,0.2505005794806993
M_8ebef310bbe3badb,COc1ccc(C=NNC(=O)c2ccncc2)c(C(=O)O)c1OC,O=C(NN=Cc1ccccc1)c1ccncc1,0,-4.673230530938059,0.009255575012762056,0.05854174053915584
M_91a5e526b76711fb,Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)C=Cc4ccc(F)cc4)CC2)CC3)no1,O=C(C=Cc1ccccc1)NC1CCC(CCN2CCc3ccc(-c4ncon4)cc3CC2)CC1,0,-2.368576887569918,0.08560046507862035,0.14630650203092546
M_d5891aae6b75c9e0,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2cnccn2)cc1,0,-2.6770371268298616,0.06434201758345402,0.13015819985877466
M_a0e43f12e502bece,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,O=C1C=CC2C(=C1)CCC1C2CCC2C1CC1OCOC12,0,-0.20469069698111264,0.4490052509083292,0.30747068379585035
M_dfa122ea253d3e10,COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,c1ccc(Sc2ccc3[nH]cnc3c2)cc1,1,-0.4970839468000423,0.3782261964398366,0.280780136202465
M_50e87874e2e5f167,CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,O=C1CC(=O)OCC2OC(=O)N(CCCCn3cnc(-c4cccnc4)c3)C2CC(=O)CCCC(OC2CCCCO2)C1,0,-7.468376322466656,0.0005705287394574554,0.0178580765160626
M_4e5edd80786e9fe6,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n1,1,-3.56353776927122,0.027557458400132483,0.09199346425309898
M_b3f63d8b184efaa7,NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1,O=C(Oc1ccccc1)C1CCCCC1,0,-4.157194439141317,0.015410215791160616,0.07238049730348776
M_a6e9a9cefd355803,Cc1cc(C)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C,c1ccc(N=Nc2cccc3ccccc23)cc1,0,-3.8754344446625133,0.020323701464784034,0.0811563837535042
M_a17b81ede93baf98,CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O,O=C(Nc1ccccn1)C1NS(=O)(=O)c2ccsc2C1=O,1,1.858150134410132,0.8650811854159101,0.523851079400642
M_d323e3200180eb7a,COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC,S=C1NC(c2ccccc2)N2C(=S)NC(c3ccccc3)N12,0,-3.835505334971631,0.02113413045092406,0.08247587161234453
M_9594d6554481ae70,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,c1ccc(C(Cn2cncn2)Cn2cncn2)cc1,0,0.37074065589276195,0.591637934877866,0.363816487356048
M_a3014eeaa35f1b63,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,c1ccc(Nc2ccccc2)cc1,1,-3.647415909816986,0.02539658520844267,0.08895738850584059
M_96f7a1e14f4dea9d,Oc1[nH]c(O)c2c1CC=CC2,C1=CCc2c[nH]cc2C1,0,-0.8303545749508894,0.30357010238755394,0.2521456098777875
M_08e8f596f2959182,Oc1oc(O)c2c1CCCC2,c1occ2c1CCCC2,0,-4.059336370785958,0.01696760109994284,0.07532454369081902
M_35669f907d019ec2,COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(N)C(O)C(C)O1)C3=O,O=C1C2=C(C(=O)c3cc4ccccc4cc31)C(OC1CCCCO1)CCC2,1,3.2458375043654026,0.9625232508422126,0.6694996877493958
M_5f733533366788a7,CCc1nccnc1C,c1cnccn1,0,-4.136195111028848,0.01573209681088096,0.07300318246778113
M_33a31b875fe5ecd0,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC,c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3,0,0.5790512323496388,0.640849065704553,0.3852788814236408
M_326894b0597c5ee0,CN1C(C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,O=C(Nc1ccccn1)C1NS(=O)(=O)c2ccccc2C1=O,1,0.0448986457285554,0.5112227761734648,0.3313299575551626
M_efcf6e49dc9fe01c,CN(C1CCCCC1)C1CCCCC1,C1CCC(NC2CCCCC2)CC1,0,-5.0557935428440315,0.006331958863513534,0.04992684293002687
M_bc6ccb58c03c63ba,CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1,C1CCCCC1,0,-2.07550394797222,0.1115006051788111,0.16315405314411097
M_3319b3e4a6e37dd3,OCC1CC=CCC1,C1=CCCCC1,0,-1.7926294081349563,0.1427506528180544,0.18086350709983764
M_4abef4585c9529ed,CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,O=C1CCC2C1CCC1C3CCCCC3=CCC21,1,-0.47317782214050697,0.38386437204746177,0.2829087233587947
M_722fbe1927214c0c,NCC1CCCC(CN)C1,C1CCCCC1,0,-2.9635024755651633,0.049102212843151846,0.11654350877111465
M_b61f617d2cb31f78,CN1C(=O)N(C)C(O)C1O,O=C1NCCN1,0,-4.37503382845985,0.012431235544485296,0.06620427274682324
M_59d6873dc017d1e5,CC(=O)OC1C2(C)CCC(C2)C1(C)C,C1CC2CCC1C2,0,-0.7827456177672025,0.3137284444635912,0.25611530591322257
M_23f1a08e9c65df84,COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1,c1ccc([SH+]c2ccc3[nH]cnc3c2)cc1,0,-1.3179494364982842,0.21115965611146664,0.21387981159291422
M_628eb320ce6eb67d,CC1CCC(=O)C1=O,O=C1CCCC1=O,0,-2.3102548912876415,0.09027720900005677,0.14954012000532196
M_a36a3dd4f68791cc,O=C1CCCCCCCCCCOCCCCO1,O=C1CCCCCCCCCCOCCCCO1,0,-6.363955588604181,0.001719577519897919,0.028708227123031085
M_164b30841335ab3f,CSSc1ccoc1C,c1ccoc1,0,-2.4055738380107545,0.08274864977909181,0.1442854148620064
M_6e8c4fc66324e8f4,Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl,c1ccc(Nc2ccccc2)cc1,1,-2.311770508731839,0.09015281280248912,0.14945534740407262
M_0859a6745b8c731a,CC(=O)OC(C)(C)C1CC=C(C)CC1,C1=CCCCC1,0,-2.572190297883374,0.07094979283846532,0.13546969420426816
M_59fcb8a7c5582560,C1CC2OC2CC1C1CO1,C1CC2OC2CC1C1CO1,0,-2.6529385118222066,0.06580812671986198,0.13136312962762323
M_5ca0a5f4708a2d24,CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1,O=C(COc1nncs1)Nc1ccccc1,0,-2.6740039743852546,0.06452486127064076,0.1303093387347752
M_e216d534ae09d475,CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O,C1CCC(OC2CCC3OC(OC4CCCCO4)CCC3O2)CC1,0,-11.921285452364664,6.647351191337447e-06,0.002557604936834277
M_201be81635ba3c5e,CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,-4.153482579459004,0.015466636297335684,0.07249020625775049
M_7dbbe26775fdf132,Cc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1,O=C(Nc1ccon1)C1NS(=O)(=O)c2ccccc2C1=O,1,-0.08750724512438168,0.4781371382100754,0.31855473881538837
M_60ba7eed0ec6059c,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,O=C(c1ccccc1)c1cccs1,0,-1.9254738701798004,0.12725240112276395,0.1723666116368226
M_f0deb5834ecd047d,CC12CCCC=C1C(=O)OC2=O,O=C1OC(=O)C2CCCC=C12,0,-0.5185631749850352,0.37318827276352695,0.2788759882329643
M_09ce5be2ffbd2558,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,O=S(=O)(Nc1ccncn1)c1ccccc1,0,-4.014795661221639,0.017726733787752278,0.07670065523805786
M_4300bc91f6339e23,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,O=S(=O)(Nc1nncs1)c1ccccc1,0,-2.4630860120487963,0.07848684568487836,0.14118975602166753
M_feeaaaa2cd809c3e,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,O=S(=O)(Nc1ncccn1)c1ccccc1,0,-4.595200248748998,0.009999204085073118,0.06046250367009979
M_58db0c299e1b154d,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,O=S(=O)(Nc1ncccn1)c1ccccc1,0,-6.4139621611084205,0.0016358391908321758,0.028101152157114142
M_c012ba313852d009,O=C(COc1ccc(Cl)cc1)OCCNC12CC3CC(CC(C3)C1)C2,O=C(COc1ccccc1)OCCNC12CC3CC(CC(C3)C1)C2,0,-0.43453164257402754,0.39304473794493255,0.28637033616251695
M_32c48ffc5c788a2a,CN1CCN(C(=O)C2CCCCC2)CC1,O=C(C1CCCCC1)N1CCNCC1,0,-5.763513535523874,0.003130230373703272,0.03706518617790877
M_960304790e2ff801,Cc1cccc(C)c1NC(=O)C1CCCCN1C,O=C(Nc1ccccc1)C1CCCCN1,0,-4.855017728189457,0.007728992630963357,0.05428678535418214
M_1ebb7c541b659019,CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,O=S(=O)(CCc1ccc2[nH]cc(CC3CCCN3)c2c1)c1ccccc1,0,-2.3673659560933054,0.08569529592434155,0.14637304816517824
M_75663f2a0612c45e,N=C(N)NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,O=C1CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,-3.3040734505516856,0.03543171003134621,0.10198187088906367
M_f65aad502759a5eb,CCCCCC(O)C1C(=O)OC(C)C(O)C=CC=CC=CC=CC=C(C)C(O)C(O)C(O)CC(O)CC(O)CC(O)CC(O)CC1O,O=C1CCCCCCCCCCCCCCC=CC=CC=CC=CC=CCCO1,0,-4.475399965563117,0.011257493265456942,0.063526507453856
M_17feb51b8c4319d8,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3,0,-2.245768169851056,0.09571511947470267,0.15318386140602527
M_67c7023ec5d70113,CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1,c1ccc(NC2CCN(Cc3cccs3)CC2)cc1,0,-3.747633571122802,0.023030554855510785,0.0854486398586812
M_0f23f54d08d17636,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,O=S1OCC2C3C=CC(C3)C2CO1,1,0.6905385189959876,0.6660867122749979,0.3969576586557925
M_752cf7f7265a5684,O=C(O)CNC(=O)c1ccc(CO)o1,c1ccoc1,0,-3.531298752407066,0.028434686172344185,0.09318497108058019
M_392ec089ea262bcf,ON(Cc1ccccc1)Cc1ccccc1,c1ccc(CNCc2ccccc2)cc1,0,-0.19121474492914858,0.45234143733609034,0.30873440670283403
M_34cefc25b1c91839,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21,c1ccc2c(c1)Sc1ccccc1N2CCC1CCCCN1,0,-3.4905703053746673,0.029581728229662645,0.0947100194260734
M_0b4e08858c713951,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,c1ccc(CN2CCCCC2)cc1,0,-5.453056399956351,0.004264926008583647,0.04225993714792119
M_84222bbd1bb40907,CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,O=C(NCCOc1ccccc1)n1ccnc1,1,-2.7480648413250446,0.060196033753100155,0.1266614004458143
M_f7aa8842c6738fb0,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,O=c1cc(NCCNCCCc2ccccc2)[nH]c(=O)[nH]1,0,-5.681471584187808,0.0033969601286888444,0.038375044234177536
M_f056e4577bfee528,[O-][S+](CC(O)=NO)C(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,-2.9451370362833638,0.049966852700710836,0.11737791118920166
M_87d0c62cce205f55,COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C,O=C(Cc1ccccc1)Nc1ccccc1,0,-8.049093471422594,0.00031928935040085145,0.013888085605997417
M_03100de6d731a329,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,c1ccc(C2(Cn3cncn3)OCCO2)cc1,0,1.0055399512753427,0.7321464039038098,0.4305547712855152
M_5b4113b6d7ccd721,CCCCCCCCCCCCCCCC(=O)OCC(O)c1oc(O)c(O)c1O,c1ccoc1,0,-2.9027384916115,0.05201835557074871,0.11932401351964125
M_8cd04f1814820c3a,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,O=C(OC1CC2CCC(C1)N2)c1c[nH]c2ccccc12,0,-4.528290415979602,0.01068374721461461,0.06215633241622688
M_1c7e867465496ea2,c1ccc2c(c1)sc1ccccc12,c1ccc2c(c1)sc1ccccc12,0,0.5932687136786168,0.6441147884302453,0.3867612020301994
M_378c7ee32027c829,Oc1cccc(Nc2ccccc2)c1,c1ccc(Nc2ccccc2)cc1,1,0.8930609476179994,0.7095214405755408,0.41846746180003896
M_d0049ec9e66366a9,CC(=O)C1=C(C)C2CC3(C1)C(C)CCC3C2(C)C,C1=CC2CC3CCCC3(C1)C2,0,-1.9407955262309002,0.12556048565185698,0.1714072262945637
M_9b15889ecdeace63,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O,C=C1CCCCC1=CC=C1CCCC2CCCC12,1,4.617255376140998,0.9902167815548215,0.7873813363259222
M_3931af9991d2300d,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O,C=C1CCCCC1=CC=C1CCCC2CCCC12,1,2.8849192021557863,0.94709588434332,0.6334751493019808
M_7292938006b86fc7,Cc1cc(N)no1,c1cnoc1,0,-1.985258582877631,0.12075938526225521,0.16864709744272302
M_133edf03236d7f13,C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1C,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,-1.431042448309391,0.19293631067525516,0.20563418435363634
M_d82e61fbf1b52b0a,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,O=C1CCC(c2ccccc2)C(=O)N1,0,-5.018483808256653,0.006571083287349263,0.05071113770251358
M_653a3cf8dca0b0df,CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O,O=C1C(N=CN2CCCCCC2)C2SCCN12,0,-4.240891971752328,0.014190478074612605,0.06994702057754561
M_8fe1ba222cb187dc,NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O,C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1,0,-7.916563125693109,0.00036452051968552553,0.014709569560469095
M_c5e5008809fcdc4e,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,c1ccc(Nc2ccccc2)cc1,0,-2.135774607585253,0.10566803400916451,0.15956633307371468
M_6ff4991dfc7d4687,CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,O=C1CC2CCCC2C2CCC3CCCCC3C12,0,-3.908266838986121,0.019680179777243543,0.0800858610397321
M_a6b999baee99cdbf,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,c1ccc(SCSc2ccccc2)cc1,0,4.03204228067872,0.9825710883737545,0.7411158077827817
M_597c8b0ac30c75fc,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccccc5)O4)cc3)CC2)cc1,0,1.9417084712488153,0.8745397169316386,0.5330104755175078
M_b427a90a01a96fea,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,O=C(c1ccccc1)c1cccs1,0,-2.2230451071549426,0.0977000346268913,0.15448501756467745
M_cf70aac81bb9dd84,CCCC[N+]1(C)CCCCC1,C1CC[NH2+]CC1,0,-4.684390614851348,0.00915379652657727,0.05827174977033283
M_41bd4f603d4dd149,NC(=O)c1cnccn1,c1cnccn1,0,-7.118483863417433,0.0008093383229061749,0.020767871020353237
M_998af888aecc9def,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,O=S1(=O)NCNc2ccccc21,0,-2.1586485779233415,0.10352580734303704,0.15822154671669517
M_e92fc1bf60276b90,CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3=CCC21C,O=C1CCC2C(=CCC3C2=CCC2CCCC23)C1,0,-4.743401632174937,0.008633779688890649,0.056863444399845954
M_34922e4c1d9bd36b,OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O,c1ccc(OC2CCCCO2)cc1,0,-0.5859825220820793,0.3575571802797036,0.27295095213564996
M_f01415f401ee5630,Oc1ccc(Cc2ccccc2O)cc1,c1ccc(Cc2ccccc2)cc1,1,-0.49813046834848285,0.37798011615611526,0.28068717788937103
M_7c9bb188d65748c7,CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1,c1ccc(CCN2CCC(c3ccccc3)CC2)cc1,0,-4.844201471059561,0.00781238849906071,0.054531583210592885
M_cacc96e825b1e465,CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O,O=c1ccn(-c2ccccc2)n1-c1ccccc1,1,-1.5095871599789445,0.18099998408036222,0.20004754007033562
M_8d18dca25de52dc1,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,c1cnccn1,0,-2.1541469218972624,0.10394434429531707,0.15848547472149352
M_7fcfa01cc95af34d,Oc1ccccc1Cc1ccccc1O,c1ccc(Cc2ccccc2)cc1,1,-1.4712849178977105,0.18674739133407678,0.20275752939179767
M_11e6a061f710e771,CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(Cc2ccccc2)cc1,1,1.3696979011102446,0.7973313405634723,0.47018683561284935
M_c621cb8cd26b6528,CC(O)C1CCCCC1,C1CCCCC1,0,-3.7629969983896765,0.022687396834486413,0.08492196754204438
M_361f19bc2deffca0,CNC1(C)C2CCC(C2)C1(C)C,C1CC2CCC1C2,0,-2.873597096384733,0.053474293010604246,0.12067773327241683
M_d67aa1fc65f93b60,COC(=O)N(C(=O)N1COC2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,O=C(Nc1ccccc1)N1COC2Cc3ccccc3C2=N1,1,-1.0873354769399324,0.2521203574471463,0.23143111167145566
M_7f8c287746e1a8d3,Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1,O=C(c1cccc(C2=NOCC2)c1)c1c[nH][nH]c1=O,0,-7.0013329203678225,0.0009098387488043191,0.021842209792825938
M_0a4037a01ddcd276,NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,O=C1CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,-6.7457088301716075,0.0011745337082580392,0.02437840393912158
M_557ea886ecf1b1e5,O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(C(F)(F)F)c1,C(=CC1CCCC1)CCOc1ccccc1,0,-4.881567862127394,0.007528011477210727,0.05369027732877742
M_ac3a9cb52deee10a,NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1,O=C1NC(=O)C2(CCOc3ccccc32)N1,0,-5.15669669632047,0.00572770206438373,0.04786293086723161
M_72e8b9a43023b99d,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21,O=c1[nH]c2ccccc2c(=O)n1Cc1ccccc1,0,-0.9951467004036112,0.26989670736551163,0.23872290497492174
M_94a50f76871a6fb3,CCCCCC1=CCCC1=O,O=C1C=CCC1,0,-0.22428549655214614,0.44416250057485285,0.30563830306430134
M_e1fbfb15b5b4a53b,O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,O=C1OC(=O)c2ccccc21,0,-3.738281323053471,0.02324192314257893,0.08577069172309985
M_9f1f4766e22f0c54,NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O,O=C(CNCCCc1ccccc1)N1CCCC1,0,-8.482753090954883,0.00020696516217436065,0.011503813207917551
M_2647fbe3ac033f1c,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,c1ccc([SiH](Cn2cncn2)c2ccccc2)cc1,1,-3.5663375500587486,0.02748252890976249,0.0918906371551883
M_31dccaa1d79acf9a,CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(Cc2ccccc2)cc1,0,-2.8500558219293612,0.05467843178120408,0.12178096434779283
M_eee627650041ebd4,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1,O=C1C=C2C=CC3C(CCC4C3CCC43CCC(=O)O3)C2CC1,0,-5.691197192880716,0.003364193364924712,0.038217475621958
M_ee7396b803c72c81,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1,0,-0.715501535944636,0.3283843434726574,0.26179158390661866
M_5e5c534be936d5cb,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC(N3CC[N+](C)(C)CC3)C4OC(C)=O)C2(C)CC1N1CC[N+](C)(C)CC1,C1CN(C2CCC3CCC4C5CC(N6CC[NH2+]CC6)CC5CCC4C3C2)CC[NH2+]1,0,-5.283518708067098,0.0050489225269064195,0.045383680070928634
M_dac249e5e4e0324d,Nc1nc(=S)c2[nH]cnc2[nH]1,S=c1nc[nH]c2nc[nH]c12,0,-3.3131700307540006,0.03512213294354714,0.1016159810588217
M_9dd534cda9cb93b5,COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1,c1ccc2c(c1)c1c3n2CCNC3=NCC1,0,-2.533762342998312,0.07352494786526169,0.1374617411717863
M_00dce3b50f702d44,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,O=C(OCc1ccccc1)c1ccccc1,0,-4.5162830437051005,0.010811408923857168,0.062464952510183566
M_bb60d9237323eab9,CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1,c1ccc(-n2nc3ccccc3n2)cc1,0,3.505730045183678,0.9708503673789308,0.6942894730462592
M_499ef2fb7a3597bd,Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,c1ccc(Oc2ccnc3ccccc23)cc1,1,-0.6351253708502806,0.3463492856641902,0.26868200078715904
M_2122a519e628ae78,OCCOC1C(O)OC(CO)C(O)C1O,C1CCOCC1,0,-2.9251327760704955,0.05092505257819928,0.11829265914285668
M_9df0f863ba2c6952,c1ccc2[nH]c(-c3cscn3)nc2c1,c1ccc2[nH]c(-c3cscn3)nc2c1,0,-2.629260971196339,0.06727881157101014,0.1325562135192303
M_7bf69307cd0f4412,OCC(O)c1oc(O)c(O)c1O,c1ccoc1,0,-3.800991815458636,0.021860053687778623,0.08363209804650075
M_c65140f4ef2a3f5a,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,c1ccc(C[SH+]c2nc3ccccc3[nH]2)nc1,0,-5.826930917330676,0.0029384481087740104,0.036082247222945354
M_efb7e52f92e714dd,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,c1ccc(C(c2ccccc2)c2ccccn2)cc1,1,-1.2690034308747844,0.21942789601673976,0.2175223046923736
M_f2f4c811a767aaa3,CCCCC1CCC(O)CC1,C1CCCCC1,0,-1.2073238427886377,0.2301749086257065,0.22217588992615467
M_ba273288e025a443,CC(=O)OCC1OC(OC2C(COC(C)=O)OC(O)C(OC(=O)c3ccccc3C(=O)O)C2O)C(O)C(OC(=O)c2ccccc2C(=O)O)C1O,O=C(OC1COCC(OC2CC(OC(=O)c3ccccc3)CCO2)C1)c1ccccc1,0,-5.586442612004229,0.003734340895795707,0.03994781244846689
M_55901ac8ad563a30,O=C(O)c1ccc(NC2OCC(O)C(O)C2O)cc1,c1ccc(NC2CCCCO2)cc1,0,-4.673105917519772,0.009256717776393123,0.05854476186704666
M_242591d8e2aaa9f6,O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)s1,O=S(=O)(NCCc1cccs1)c1ccccc1,0,-0.7461566010580327,0.32165933429762017,0.2591938578512019
M_489ab330caf57887,COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC,O=c1[nH]c(=O)c2ccccc2[nH]1,0,-3.3735645427649272,0.03313193131798954,0.09921615592330811
M_4cd8abf8adfe4341,BrCC(Br)C1CCC(Br)C(Br)C1,C1CCCCC1,1,-3.1407800929204193,0.041456109268129517,0.10875108216726599
M_38704908c0253f9d,CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,O=c1ocnn1-c1ccccc1,1,-1.1049419015164714,0.24881507657362972,0.23005635146878084
M_9c91de0a46f0501d,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12,0,-5.693698502707392,0.0033558171939010815,0.038177051411184076
M_06b42fead36ad586,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0,0.8453995789749049,0.6996012096198966,0.41337414820185053
M_b3e361d587f54eaa,CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1,c1ccc(Nc2ccccc2)cc1,0,1.0142012326088814,0.733841531905955,0.4314891711179849
M_cd7abd12070d14fc,CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1,c1ccc2[nH]cnc2c1,0,-1.5351865432688552,0.17723609955464042,0.19825150975968425
M_c6151b37b859aff1,C=c1cc(C)[nH]c1=Cc1c(O)[nH]c2ccccc12,C=c1cc[nH]c1=Cc1c[nH]c2ccccc12,1,2.0416518408973436,0.8851013620114994,0.5439362699152894
M_1c2213a964c13ffc,c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1,c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1,0,0.9800523656767144,0.7271186067124307,0.42780800102646516
M_0a3f8fbf6a6351b1,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1,C1=CCCCC1,0,-8.974489660011919,0.000126582504800981,0.009286882595195448
M_000b712b44f03c46,CC=c1c(C)c2[nH]c1=Cc1[nH]c(c(C(=O)O)c1C)C(=CC(=O)O)C1=NC(=Cc3[nH]c(c(=CC)c3C)=C2)C(C)C1CCC(=O)O,[CH]=C1C2=NC(=Cc3cc(=C)c([nH]3)=Cc3cc(=[CH])c([nH]3)=Cc3ccc1[nH]3)CC2,0,-4.226664850668062,0.014390884577203647,0.0703552636612306
M_50e66cab2e161f82,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1,C1CC[NH+](C2CCC3CCC4C5CC([NH+]6CCCCC6)CC5CCC4C3C2)CC1,0,-4.0630953834059875,0.01690501560282158,0.0752094502716966
M_6555303dd1f1729a,CC1OC(C)OC(C)O1,C1OCOCO1,0,-3.2433265952577677,0.03756742854304924,0.1044553345838699
M_d7bb100b76ae6a28,Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,1,1.3641764856473682,0.7964376476488589,0.46958181827934314
M_7ee1f4b0fe7c2f8f,CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12,0,5.001534929862425,0.9933173456536583,0.8143092772192567
M_a21c4f64dcc59dd2,C1CCCCC1,C1CCCCC1,0,-3.5264395561482025,0.028569235124916287,0.09336575613473652
M_e794bb73456d53e4,C1OCOCO1,C1OCOCO1,0,-3.729479508146921,0.02344258035193995,0.08607479331337735
M_411dab647dfdad7f,O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)cc1,C(=Cc1ccc(Nc2ncnc(Nc3ccccc3)n2)cc1)c1ccc(Nc2ncnc(Nc3ccccc3)n2)cc1,0,-3.599345265488377,0.026613949642210893,0.09068613609853554
M_726d7220e034b496,CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C,c1ccc2c(c1)CCC2,1,-1.2724366912841072,0.21884041607914567,0.2172653520877217
M_44c40e296526df3f,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,O=C1C=CC(=O)C=C1,1,-2.5441033813392333,0.07282362558294725,0.13692326833540638
M_7270dafeaf3de2e5,CCC=C1OC(=O)c2ccccc21,C=C1OC(=O)c2ccccc21,0,-2.8733804515345067,0.0534852595056808,0.12068784662445473
M_f41f35086f82f769,N=C(N)NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,O=C1CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,-3.0660003225197077,0.04453169868727641,0.11198075654266818
M_70cc0081352c068c,O=c1[nH]c2ccccc2c(=O)o1,O=c1[nH]c2ccccc2c(=O)o1,0,1.3801263902653993,0.7990112983128251,0.47132979048858553
M_bf6f20f32157b127,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,O=c1cc[nH]c2nc(N3CCCC3)ncc12,0,-6.803037884376535,0.0011091651485060179,0.02378572939288962
M_65698dbdfcd8e491,Oc1ccc(Cc2ccccc2)cc1,c1ccc(Cc2ccccc2)cc1,1,0.12437482806629285,0.5310536862908388,0.33912089156930764
M_345f93d7eab9ee88,Cc1cc(=O)c2c(O)c3c(=O)cc(O)c4c3c3c(cc(O)c1c23)C(C)(C)C=4O,O=c1ccc2c3c1cc1c(=O)ccc4ccc(c3c41)CC=2,1,5.489433094980027,0.9958868033296446,0.8446031970792178
M_199c63b47e3551b2,OCC1CCCO1,C1CCOC1,0,-6.627542169250345,0.0013216627101794046,0.025645791744717306
M_64a33a12272d3777,CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1,c1ccc(Cc2ccccc2)cc1,1,-1.3828444231452512,0.20055256141867675,0.2091191910145071
M_0b1fdea4d186ffd3,CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O,O=C1C=CC(=O)C=C1,1,-0.9068393997597743,0.2876470289724725,0.2458541378830791
M_caa227bf8d0a8a86,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,1,2.1795932516217187,0.8984019518000765,0.5589446857518997
M_f2e4a11561daee03,COC1=CC(=O)OC(CCc2ccccc2)C1,O=C1C=CCC(CCc2ccccc2)O1,0,-4.850541206606095,0.007763399982567375,0.05438797389148306
M_4bd34584bbf7f155,CC(=O)C(C)=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,-1.3440282913220094,0.20684838802338856,0.21195727261448596
M_c25bed65e12d1007,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,c1ccc(C(c2ccccc2)n2cncn2)cc1,0,-1.782092151780993,0.14404498793269535,0.1815512605256815
M_6da69f754be3fbd2,NC1C(O)OC(CO)C(O)C1O,C1CCOCC1,0,-4.3271727334408014,0.013032733327073755,0.06751781761535737
M_f3c7f5e069407204,C=C(C)C1CCC(C)CC1O,C1CCCCC1,0,-5.745858384920982,0.0031858081732404394,0.037343383167407415
M_5151144794cc253d,Cc1cccc(C)c1NC(=O)N=C1CCCN1C,O=C(N=C1CCCN1)Nc1ccccc1,0,-6.214357103807465,0.001996508033814076,0.030601269729890128
M_ee3312fba57f4028,[O-][n+]1cc[n+]([O-])c2ccccc21,c1ccc2[nH+]cc[nH+]c2c1,0,-3.6151445506108635,0.026207705747807473,0.09011464098266439
M_2cf3f5551a907565,Cc1cc(C(C)(C)C)c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c1=O,O=c1n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1,1,2.5875325548869483,0.9300548731231809,0.6026055553862161
M_b07e57b2abbd1d07,CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,O=C(Nc1ccccn1)C1NS(=O)(=O)c2ccsc2C1=O,1,0.9607550943747425,0.7232729621243303,0.42573130107769147
M_e51dff98213220d8,Cc1ccc(C)o1,c1ccoc1,0,-4.184462265972421,0.015001908666864192,0.0715792424784813
M_daf2cfd3a6ecc8d3,CCOc1ccc(N=C(C)Nc2ccc(OCC)cc2)cc1,C(=Nc1ccccc1)Nc1ccccc1,0,3.195469169333607,0.96066341757429,0.6645787035308697
M_2c973beee7710234,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,0,-5.0080127955560885,0.0066397914212027445,0.050933338293728536
M_9f54cfd328b41dc0,COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2,O=C1C=CC2C3=CC(=O)C4C5CCCCC5CCC4C3CCC2C1,1,-3.9218987651041948,0.019418895646868304,0.07964518170511134
M_9cdf112560c12d9d,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,-1.9987118349629274,0.11933823744544425,0.16781897351504002
M_424ec3dfed069438,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,c1ccc(Nc2ccccc2)cc1,1,-1.5467544247546448,0.17555552449319475,0.19744390841421072
M_4dc74a450466dd03,Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,1,-1.0954602402682854,0.2505914746744555,0.23079599434133544
M_7a9dabad9098fb64,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21,O=C(CNCCCc1ccccc1)N1CCC2CCCCC21,0,-3.547815529602908,0.027981927838226027,0.09257281519936796
M_18cc1afc9daa59b6,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,O=S1(=O)NCNc2ccccc21,0,-2.6460749399310313,0.06623134095468648,0.13170803590029698
M_45488c918a9af7e4,Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2,C1=CCc2c[nH]cc2C1,1,-1.7160720246846988,0.15237780382514873,0.18590665409177032
M_69cdb7a3ab1af640,Oc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2,C1=CCc2c[nH]cc2C1,1,-0.3936534846377504,0.40283810890391686,0.29005932990442057
M_dde82b371c048344,O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,1,1.5447429275897946,0.8241531498645673,0.4894036753189223
M_ef238ff6c9e68913,CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,c1ccc(Cc2ccccc2)cc1,0,2.4370569750392566,0.9196097854812144,0.5866512859269758
M_829b99b86c2b1e83,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,O=C1CN(CCN2CC(=O)NC(=O)C2)CC(=O)N1,0,-5.4660853423606675,0.004209951377951617,0.042028569605797074
M_e1616d8216f64af7,O=c1[nH]oc2c1CCNC2,O=c1[nH]oc2c1CCNC2,0,-4.755528158907142,0.008530601921959388,0.0565780315228912
M_d3c4a9831370b43d,CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O,C1=CCCCC1,1,-1.033635426559432,0.2623799081919747,0.23565953868588158
M_ccadea9e87bc22c3,CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14,O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1,0,1.4220270450910046,0.8056559964583216,0.47592498228376473
M_b60a8515076fe1c5,CC12C(=O)OC(=O)C1C1C=CC2C1,O=C1OC(=O)C2C3C=CC(C3)C12,0,-1.343941013193266,0.20686270742566484,0.21196368565756618
M_03eb91fce15674f1,COc1ccc(C=NNC(=O)c2ccncc2)cc1OC,O=C(NN=Cc1ccccc1)c1ccncc1,0,-4.877274025689443,0.007560160123323424,0.05378632712121966
M_d411b377c03bbabd,Nc1ccc2cc3ccc(N)cc3nc2c1,c1ccc2nc3ccccc3cc2c1,1,2.950213396802731,0.9502735732008956,0.640118265594188
M_4c40b47be499923b,CC(=O)C=CC1=C(C)CCC(C)C1(C)C,C1=CCCCC1,0,-3.9461510408651894,0.018962431161763816,0.07886665099412313
M_fa1c4aa7626d0629,CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1,c1ccc(Nc2ccccc2)cc1,1,-1.138887448371877,0.24252468536935776,0.227421982131848
M_c8d04e37baf052e0,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,-6.292100401780074,0.0018474489095973755,0.029602874258701617
M_ad87086efc8e887e,CCC1(CC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,-4.262863241190866,0.013886377759597827,0.06932086376977789
M_bb7e16201de45ca3,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,c1ccc(Cc2ccccc2)cc1,1,2.5847730475949415,0.9298751462554403,0.6023148210323288
M_40f7dd8990bbbf79,O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21,O=C1OC(=O)c2ccccc21,0,-5.013740300797158,0.006602121037643996,0.05081168360139855
M_e79090b47165c7db,CC1(C)CCC(NC(=O)C(N)CCC(=O)O)CC1,C1CCCCC1,0,-6.893665158198684,0.0010131623154631566,0.022877381895928552
M_e16d602c9c76a63a,Nc1ccc(Cc2ccc(N)cc2)cc1,c1ccc(Cc2ccccc2)cc1,0,-2.9388004451391203,0.0502685109585787,0.11766700304552828
M_de7f42a51ff9dd07,CC(=O)OCc1ccco1,c1ccoc1,0,-6.051278193680908,0.002349317836059812,0.03280256961661943
M_4917920d5afe2dc0,OCc1ccco1,c1ccoc1,0,-2.290771163711437,0.09189017885996989,0.15063342985385408
M_3cc6d4c06b4096fa,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O,O=C(Cc1ccsc1)NC1C(=O)N2CCSC12,0,-3.3427179451740736,0.034134435457617344,0.10043550405563369
M_5a1139024390e5e5,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,c1ccc(Nc2ccccc2)cc1,0,-5.963959148129005,0.002563131386948876,0.034043358909929
M_595182e98c3809ac,COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,O=C1CCCC(OC2CCC(OC3CCCCO3)CO2)CCCC(OC2CCCCO2)C=CC=CCCO1,0,-2.5860794803419793,0.07003971254355595,0.13475571206600617
M_afa874cd1c6dd21e,CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12,0,-2.5285024561164406,0.07388405097302293,0.13773631347160598
M_9c54e96f732a05a1,CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1,O=C(CCc1ccc(OCCCNCCNC(=O)N2CCOCC2)cc1)OCC1COCO1,0,-6.56407349014374,0.0014081441789175685,0.02635277625154003
M_ae9706a5e2c3920a,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O,c1ccc(Nc2ccccc2)cc1,0,-0.8698392077177726,0.2952877606326617,0.24888442159329874
M_4404defa6d68c2fa,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1)c1cccnc1,0,-3.083359914561516,0.043798884466713255,0.11122362025200996
M_1b49688d27d46ac5,C=C(C)C1CC=C(C=O)CC1,C1=CCCCC1,0,-5.373527747892362,0.004616332278275402,0.04369880863638797
M_043b92e2cb3be3b5,COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,O=C(Nc1ccccc1)c1ccco1,0,-7.251823507275296,0.0007083784050078868,0.019607940210691704
M_cefe8a6e15c7d51a,CCOC(=O)CC1(C)OCC(C)O1,C1COCO1,0,-3.742704551843582,0.02314171964316913,0.08561823757057453
M_48ab449e041b1742,CC1CCC(C(C)CS)CC1S,C1CCCCC1,0,-2.449545753370911,0.0794717737080864,0.14191354354315955
M_5aa1e1d0fdf4e845,CC1=CC(C)C(C=O)CC1,C1=CCCCC1,0,-3.367170094954838,0.03333738503319744,0.09946783752851047
M_187c9de6598204e3,CCC(C)(C)C1CCCCC1OC(C)=O,C1CCCCC1,0,-0.6239935074483411,0.3488737362487169,0.26964529710630836
M_9e9628a9ac16351b,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,c1ccc(CCCCNCCc2ccccc2)cc1,0,-5.681787754957023,0.0033958899256363285,0.03836991202573182
M_cb51ccd748b95da3,O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,0,1.9568777398295714,0.8761946548337338,0.5346710795862742
M_79149acd85202b3f,CN=C(C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,c1ccoc1,0,-1.6306833923149402,0.16373676483400665,0.1916587711312573
M_70557db4977c6eb8,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,2.072443507828023,0.8881958417817001,0.5472944004453026
M_e1ef5567ed96e032,CC12CCC3c4ccc(O)cc4CC(CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3C1CCC2O,c1ccc2c(c1)CCC1C2CCC2CCCC21,1,-0.7409555713955056,0.3227952219584441,0.2596334132335522
M_1312c6d9671a3dda,CCC1(C)CC(=O)NC1=O,O=C1CCC(=O)N1,0,-2.002840899206193,0.11890496835717795,0.16756545815907653
M_96b1d98ca6ac6de2,CCCOc1ccccc1-c1nc(=O)c2[nH]nnc2[nH]1,O=c1nc(-c2ccccc2)[nH]c2nn[nH]c12,0,-3.8990653925040295,0.019858488894331127,0.08038457346819237
M_4901fabe2cec8276,O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1,O=C(NCCNCCCOc1ccccc1)N1CCOCC1,0,-2.5204021772470306,0.0744402308600415,0.1381600587572875
M_ce2590cc8d256557,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,O=C(Cc1ccccc1)NCc1ccncc1,0,-3.1267937236299472,0.0420154708930075,0.10934885855864968
M_f0e2bfc5c28c789a,CC(C)(C)C1CCC(O)CC1,C1CCCCC1,0,-3.0656036305299024,0.04454858043656957,0.11199811073683545
M_32eff759c29534c2,CC1(C)C(=O)C(C)(C)C1=O,O=C1CC(=O)C1,0,-2.661447425082585,0.06528694934445782,0.13093660674790736
M_db7a4b45e3ced1c0,NC(=O)C1c2ccccc2CCc2ccccc21,c1ccc2c(c1)CCc1ccccc1C2,0,-5.387339090138791,0.004553301115892713,0.04344561525335725
M_100cc3b7c5c04b2e,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,O=c1c2ccccc2[nH]c2ccccc12,0,-2.6951535191118245,0.06325994224823385,0.12925858027344894
M_d8b6a46c60eaf803,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1,N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1,0,-4.172869052055003,0.015174186601499962,0.07191889951120269
M_3a4a70bf8734af4f,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,C1=CC(c2ccccc2)CC=N1,1,0.5399320862741064,0.6317966191311526,0.3812113462796123
M_38e62f91f7de5fa8,O=c1[nH]cc(F)c(=O)[nH]1,O=c1cc[nH]c(=O)[nH]1,0,-3.7307391457438666,0.023413760739886925,0.08603121318669908
M_b32bbac781dcbca5,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,c1ccc2[nH]cnc2c1,0,-2.3678624156890336,0.08565640551462757,0.1463457624435402
M_33c3c1b5983dad66,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,c1ccc(C2=NCc3nncn3-c3ccccc32)cc1,0,-3.1837383193122046,0.039782285504029236,0.1069329612083093
M_30e49523571ec31e,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,O=c1c(-c2ccccc2)c[nH]cc1-c1ccccc1,0,-4.603762362841065,0.009914800460194476,0.06024889533445003
M_cd5b9febd8ef8581,CC(=O)CC(C)(C)C1CCCCC1,C1CCCCC1,0,-2.4285873639540574,0.08101858219530038,0.1430399670741482
M_2c72a03ad2083b8b,O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1,c1ccc(-c2nc3ccccc3[nH]2)cc1,0,-3.1693715624099994,0.040334733860654094,0.10753800804108919
M_dc3fb2b189905da7,CCC(C)c1nccnc1OC,c1cnccn1,0,-3.086989860377554,0.04364711186768138,0.11106586788201507
M_0663c128b707d725,CC1(C)CC(=O)CC(C)(C)N1[O],O=C1CCNCC1,0,-1.664588730176974,0.159146975804767,0.18935867161497888
M_36804d9ced02e2ac,OCC1CC2CC1C1CCC(CO)C21,C1CC2C3CCC(C3)C2C1,0,-6.482859058725162,0.001527096098237084,0.027285132656997696
M_6f18f7da3fbec434,CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O,O=C1NC(=O)C(c2ccccc2)C(=O)N1,0,-3.497461455470661,0.029384546387830644,0.09445042365903035
M_d0f7bcb9ff12b417,c1ccc(CC2=NCCN2)cc1,c1ccc(CC2=NCCN2)cc1,0,-4.592474170467748,0.010026226212621106,0.060530662688967604
M_c5a5173264a9d3f8,CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1,N=C(Nc1ccccc1)Nc1cccc2ccccc12,0,2.318215050347021,0.9103744081867219,0.5739193448059684
M_8304df7868cc8ad6,CC12CCC3C(CC=C4CC(OS(=O)(=O)O)CCC43C)C1CCC2=O,O=C1CCC2C1CCC1C3CCCCC3=CCC21,0,-0.8719055167931473,0.2948579583455855,0.2487145360368469
M_1556d9e59de737bd,C=C(C)C(=O)OCC1CCCO1,C1CCOC1,0,-8.558093958212627,0.00019194802520077563,0.011132970940458438
M_4c66f4df27a69911,Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,O=S(=O)(Nc1ccccc1)c1nc2ncccn2n1,0,-3.5711739407579772,0.027353560517318742,0.09171325515420725
M_f187620e22f5eda4,O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,c1ccc(Cn2ccnc2)cc1,0,-5.454615745034566,0.0042583089974931355,0.04223218234069018
M_7162b2b36c483d16,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2,O=c1[nH]cc(Cc2ccc(OCC3CCc4ccccc4O3)cc2)s1,1,1.569974706756688,0.8277800024844215,0.49217760373144226
M_d4b9602f5a9d0c85,Nc1c2c(nc3ccccc13)CCCC2,c1ccc2nc3c(cc2c1)CCCC3,0,-1.48984825743878,0.18394450423963443,0.20144071648708958
M_34e2948ac997e010,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1,0,-2.5798162571633645,0.07044876247775413,0.13507728288886134
M_9cac6edef83cf9a5,CC(=O)c1cc(C)oc1C,c1ccoc1,0,-3.575323861651115,0.027243366744726008,0.09156129593939909
M_2e3f8508df2a4f09,C=C(C)C1CC=C(C)C(OC(C)=O)C1,C1=CCCCC1,0,-4.68227223424669,0.00917303024027501,0.058322908796256435
M_82e96bbd1e4622b5,C=C(C)C1CC=C(C)C(O)C1,C1=CCCCC1,0,-4.542363291381933,0.010536022169257425,0.061796435980821116
M_b0818422dc5b5f9e,CC1=CC(=O)CC(C)(C)C1,O=C1C=CCCC1,0,-2.6610668570841667,0.06531017718296142,0.13095565817346805
M_30b07a9bb20ace46,OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O,C1CCOCC1,0,-7.761228334690938,0.00042575172912047134,0.015733475040518034
M_2e3052a7dcb2c2ce,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,-1.2289213681232658,0.22637026729237344,0.22053835688420376
M_cd9920599c551bab,Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O,c1ccc(Cc2ccccc2)cc1,1,0.6940807059067495,0.6668740844570437,0.3973307274768082
M_0513da8cec58d8f7,CC(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(Cc2ccccc2)cc1,1,0.6991253652083458,0.6679938258577299,0.39786224509538354
M_d9234bb18ade63a3,COC1C(OC(N)=O)C(O)C(Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,O=C(Nc1coc2cc(OC3CCCCO3)ccc2c1=O)c1ccccc1,0,1.1686566596424885,0.7629021148152757,0.44822804334883765
M_2577b97c27e10d71,CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,c1ccc2c(c1)CCC1C2CCC2CCCC21,1,0.8933586695404525,0.7095827974639529,0.4184993336304686
M_cf398d5aa273c0ef,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,c1ccc(C2=NCc3nncn3-c3ccccc32)cc1,0,-3.542576524759324,0.028124776137820717,0.09276659463576009
M_8cd64e115e76ec5f,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,c1ccc2c(c1)CCC1C2CCC2CCCC21,1,2.3212674736374197,0.9106231523083752,0.5742476669004547
M_20148d1ede780552,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,c1ncc2nc[nH]c2n1,0,-4.068021225544085,0.016823346378855308,0.07505887544054912
M_736e4db61a93eb1c,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,O=C1OCC2C(OC3CCC4OCOCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4,0,4.852915173427855,0.9922548656386032,0.8042197378327544
M_a5c3695a320acedd,COC1OC(CO)C(O)C(O)C1O,C1CCOCC1,0,-8.833017038754912,0.0001458163119507065,0.009877316444212643
M_e36b66a9146ed318,OC1CCCCC1,C1CCCCC1,0,-2.0772856914346898,0.11132421317140509,0.1630470664593592
M_0bec675232995dba,Cc1ccc2c(c1)C(=O)OC2=O,O=C1OC(=O)c2ccccc21,0,-4.671245049845447,0.009273799445625737,0.058589897132299715
M_7a7df525478c8dac,CC1CC(C)C(=O)C1=O,O=C1CCCC1=O,0,-3.482381669938908,0.0298177041982945,0.09501932307989304
M_f3f5dca994a2c1a3,CC(=O)SCc1ccco1,c1ccoc1,0,-3.6217441834329134,0.026039803046765786,0.08987687985582313
M_80019fe2a8f929b0,ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl,C1=CC2CC1C1CC3OC3C21,1,1.1073321895858061,0.7516314146412959,0.44156587100730327
M_aa83d5a4a89bc296,Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2,O=C(CC12CCCN1CCC2)Nc1ccccc1,0,-5.399935574816678,0.004496561540919734,0.04321591451393309
M_9bca7a69dc5ed060,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,c1ccc(NC2=NCCN2)cc1,0,-1.0745145386459507,0.2545454922004443,0.23243581391173462
M_90a0902dcd5e7b7c,CC1(N)CCC(C(C)(C)N)CC1,C1CCCCC1,0,1.3309011690370962,0.7909896596430309,0.465937581127777
M_2ef4c4e022fb4dfe,c1cc2c3c(cccc3c1)CC2,c1cc2c3c(cccc3c1)CC2,0,-2.941172412977844,0.050155390172312034,0.11755871548061067
M_1a57e48d097305fc,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,O=c1cc[nH]c2cc(N3CCNCC3)ccc12,0,-4.033204619711351,0.017409017563203812,0.07612912645496077
M_38d3ee408875e160,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,c1ccc(NCCCNc2ccccc2)cc1,0,-8.161214335262398,0.0002854339768768848,0.013228554811854736
M_78b475a0616a646b,CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,C1CCOC1,0,-7.324342171931197,0.0006588588412055129,0.019003997101682376
M_242a32f898dca595,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC,O=C(C=Cc1ccccc1)OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1,0,0.7361486124328502,0.6761530903637284,0.40177040531376423
M_7d69cd79cba338f6,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,C1=CCCCC1,1,-2.0111592837987797,0.118036238643532,0.1670556568357086
M_4c65e168f159b5fc,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1N1CCCCC1,C1CCN(C2CCC3CCC4C5CC([NH+]6CCCCC6)CC5CCC4C3C2)CC1,0,-4.2794755247789205,0.013660724131254435,0.06885088040929545
M_afb59c516b9039ad,O=C(Cc1ccccc1)c1ccccc1,O=C(Cc1ccccc1)c1ccccc1,0,-2.879401292296931,0.05318127507982387,0.12040705558006952
M_456bd8770ec284e9,c1ccc2occc2c1,c1ccc2occc2c1,0,-1.8089807744960968,0.14076135347752244,0.17980029614612347
M_2effe39ff5295105,O=C(c1ccccc1)C(O)c1ccccc1,O=C(Cc1ccccc1)c1ccccc1,0,-3.3947307998794267,0.03246054665558175,0.09838710327009229
M_8cdfcd7b604185b8,O=C1C=CC(=O)C=C1,O=C1C=CC(=O)C=C1,0,-2.5519442973664517,0.07229597427373644,0.13651616436708355
M_2f1639497332f82f,CCc1nccnc1CC,c1cnccn1,0,-3.82043122324339,0.021448237245505365,0.08297906446303605
M_c1e70822ca354564,CC1(C)CC(=O)CC(C)(C)N1,O=C1CCNCC1,0,-2.403859474008896,0.08287886536792935,0.14437855282729048
M_c9797f751bed0ef2,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,O=S(=O)(Nc1nncs1)c1ccccc1,0,-4.501854919218333,0.010966804924529366,0.06283768384605112
M_6bd87986ad1796cc,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2)cc1,O=C(NCc1ccccc1)c1cccnc1Oc1ccccc1,0,-2.956376725395332,0.04943599358659343,0.11686664203320837
M_a211f11b68461d7f,Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-],c1ccc2[nH+]cc[nH+]c2c1,0,-3.2694404100342354,0.03663457247240503,0.10338561390263645
M_83d78eb4b0eae9c8,OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,c1ccc(C(Cn2cncn2)c2ccccc2)cc1,0,1.3028128940829795,0.78630800787553,0.46286422846719383
M_6a5a91bd4971ed00,CSc1cnccn1,c1cnccn1,0,-3.372122351313501,0.0331781618963207,0.09927287017000287
M_05784e2ddd36e417,c1ccc(Cc2ccccc2)cc1,c1ccc(Cc2ccccc2)cc1,0,-3.1869745320858205,0.03965884724375658,0.10679708433774278
M_018766442b26e348,CC1CNCCc2ccc(Cl)cc21,c1ccc2c(c1)CCNCC2,0,-1.6656457295139195,0.15900557993776165,0.18928730719152317
M_c62c8858c8b2efcb,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,O=C(NCc1ccccc1)c1cc(=O)[nH]c(CNC(=O)c2nnco2)n1,0,-2.008050021820621,0.11836030888609328,0.16724606610084083
M_4a4942d48199d515,C=COCC1CCC(COC=C)CC1,C1CCCCC1,0,-3.577105394513634,0.027196193790136942,0.09149613036565189
M_91fb2f8c70ba4433,CC(C(=O)O)=c1ccc(=CC2CCCCC2=O)cc1,C=c1ccc(=CC2CCCCC2=O)cc1,0,0.4933990088288489,0.6209068244362667,0.37639457640172397
M_9e8dcf5d557eade7,CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OCC(COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1,O=C(OCCCOC(=O)N(Cc1cccc[nH+]1)C(=O)c1ccccc1)N1CCCCC1,0,-7.6373470135388954,0.0004818734630652184,0.016600045383454075
M_c56660713cd561d5,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,c1ccc(Cc2ccccn2)cc1,0,-4.636990136296928,0.00959387572181321,0.05942659835253376
M_3ef0f72fbe0d7805,C1CN2CCN1CC2,C1CN2CCN1CC2,0,-5.268480834631144,0.005125029274315656,0.045671139986769194
M_29a5cadf3184f077,O=CC1CC=CCC1,C1=CCCCC1,0,-2.1813825123889075,0.10143484822008345,0.1568941266777511
M_a323cc265d04ef6c,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,O=C1CCCC(=O)C1C(=O)c1ccccc1,1,-2.420254282612187,0.08164118836440842,0.14348989981745908
M_cd3d5f9a84ef65b8,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,C1=CCCCC1,1,-1.7872804697920857,0.14340646957576417,0.1812123715379306
M_6ae45f433b24d674,CCC1(CC)C(=O)CC=NC1=O,O=C1CC=NC(=O)C1,0,-2.146088210909196,0.10469733120435484,0.15895884191825074
M_f8b3615d9555d19e,O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1,O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1,1,-1.3243325274682598,0.2100983769107583,0.21340807826906638
M_312515f80564a95c,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,O=c1ccoc2cc3occc3cc12,0,-0.7302745781250239,0.3251344760304666,0.2605376139303956
M_928b59c2a28e6a58,c1ccc2cnccc2c1,c1ccc2cnccc2c1,0,-0.9264001446455588,0.2836556174823589,0.24426221245993443
M_fb71f2bbd881a376,CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,O=C1CCCC2=C1CCC2,0,-1.8420409154137865,0.13681009585971043,0.1776655549426424
M_2e8793702d8292a5,Oc1ccc(Cl)c2c1CCC2,c1ccc2c(c1)CCC2,1,-1.752934719148714,0.1476774263754321,0.18346493219471796
M_c417fad5099772ce,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,O=C(NC(=O)c1ccccc1)Nc1ccc(Oc2ccccn2)cc1,1,4.152821330659573,0.9845232913630472,0.7511784010608682
M_4c79556cc624f23a,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,c1ccc(Cc2ccccc2)cc1,1,-1.902148503081202,0.12986549941607708,0.17383531511831818
M_a1d3a0af8d91ebf6,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,C1CCOCC1,0,-6.671937627510598,0.0012643428596372382,0.025162277900204862
M_dd3d2c15cfcb9575,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F,C1CCC2C(C1)CCC1CCCCC12,0,-1.2094755835290352,0.2297938535582546,0.2220123552385071
M_67ff2f4909b4b142,CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,C1CCOCC1,0,-11.716978484349617,8.154124879951188e-06,0.002797443014826552
M_e8b30b2caffd7203,Oc1ccc(O)o1,c1ccoc1,0,-1.3109863907361143,0.21232183207049274,0.21439527076969578
M_0026890506bc5d25,c1ccc(C2CO2)cc1,c1ccc(C2CO2)cc1,0,-2.816789125838527,0.05642363727255682,0.12335476753669965
M_7f4aa33b0f45bc71,CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C,O=C(CCCCCc1ccccc1)CC1CCC(C2CCCCO2)O1,1,-3.712363898251202,0.023837620983723835,0.08666893278699721
M_be64dd2a711546b3,O=C1C(O)=C(O)C(=O)C(O)=C1O,O=C1C=CC(=O)C=C1,0,-1.329287768748045,0.20927720101736919,0.21304239121659935
M_0d73e704c619b17b,Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1,C=C(c1ccccc1)c1ccccc1,1,2.0781209503914884,0.8887583931207998,0.5479131201389077
M_b1e5c5f87f63970e,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCC(=O)NCCc1ccccc1,0,-1.8204268644873123,0.13938266049208387,0.1790589475642303
M_543ebf054932ec2d,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,c1ccc(C(OC2CC3CCC(C2)N3)c2ccccc2)cc1,0,-2.3446188614756354,0.0874944454790138,0.1476277683304479
M_4512a4e575992453,O=C(O)CCc1nc2ccccc2[nH]1,c1ccc2[nH]cnc2c1,0,-3.0501293584651137,0.04521188903775499,0.11267690403514768
M_072abd367d2800e1,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,O=c1cc[nH]c2cc(N3CCNCC3)ccc12,0,-6.547871622245745,0.0014311116502505742,0.02653626762681075
M_7d1740efe11bdb03,NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1,O=C1CCC(C(=O)NC(Cc2c[nH]cn2)C(=O)N2CCCC2)N1,0,-10.159114682981567,3.8720034530130425e-05,0.005535949380525146
M_8a3304e9cff110d2,C#CC1(O)CCCCC1,C1CCCCC1,0,-1.6616262705408804,0.15954381024904002,0.18955879507775758
M_aae441076017776b,CCC1(CC)C(=O)NC(=O)N(C)C1=O,O=C1CC(=O)NC(=O)N1,0,-4.408527733024871,0.012026685289132156,0.06529919741653425
M_930c0817a9f576af,CC(=O)OC1CCCCC1C(C)(C)C,C1CCCCC1,0,-1.0259887502452707,0.26386250729460714,0.23626597660711077
M_afb64d4dd3d69b6a,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,c1ccc(C[SH+]c2nc3ccccc3[nH]2)nc1,0,-4.616486372140464,0.009790670985961453,0.05993276006515317
M_f9fbd1ad19e87f14,C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,O=C1CCC23CCCCCC(CCC2)C13,0,-3.540004581978708,0.028195162422759986,0.0928618584330301
M_ec6981c2500d0a31,CC1CCCCN1CCCOC(=O)c1ccccc1,O=C(OCCCN1CCCCC1)c1ccccc1,0,-2.136342333659626,0.10561439459885857,0.15953284405189622
M_a7301a22f6e9a23b,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,c1ccc(-c2ccc3ccccc3n2)cc1,0,-2.7652592765200508,0.059230626431666475,0.12582705872132108
M_96226ba065521a24,O=Cc1ccc(CO)o1,c1ccoc1,0,-1.6853267859498982,0.15639140232474194,0.18796228456693578
M_966c4756568ce338,Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)C(C)N,c1ccc(NCCCc2cccnc2)cc1,0,-2.37995487992648,0.08471406416701147,0.14568245399762556
M_06db4b6cb0949cb6,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,O=C(CCN1CCCCC1)c1ccccc1,0,-4.872953926042641,0.007592642901687081,0.053883127936927545
M_b2dbfad259954202,C#CCNC1CCc2ccccc21,c1ccc2c(c1)CCC2,0,-3.4669729203147437,0.030266701956621542,0.09560379900765235
M_7ad4570e274b253e,C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5,0,-0.7671254192175079,0.3171012636009792,0.25742663062041815
M_6752983ad11a4ae2,O=C(O)c1ccc2c(c1)C(=O)OC2=O,O=C1OC(=O)c2ccccc21,0,-3.390651173705626,0.03258891958060399,0.09854641491158127
M_eff858d778beecc6,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,1,-0.4723603723188443,0.3840577275068644,0.28298168114071265
M_ff4ce74394b03c34,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,O=S1(=O)NCNc2ccccc21,0,-2.810957251161742,0.05673493073828306,0.12363245958608006
M_7d6deca5e582df4c,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,c1ccc(CCCCn2cncn2)cc1,1,-4.164468667854915,0.015300233975350328,0.07216594163613406
M_f71ebe3cd893022e,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,c1ccc(Nc2ccccn2)cc1,1,-3.227327375192818,0.0381501974330561,0.10511554358191827
M_9c529de7d8a3579c,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,1,-2.9954600822326833,0.047631393416771264,0.11510384405989438
M_51a13d1b35ce8429,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,O=c1cc[nH]c2cc(N3CCNCC3)ccc12,0,-7.009125467190662,0.000902782716384546,0.02176909099249196
M_dc0fe5259b2b79cd,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,-2.1058003770893854,0.10853433221328118,0.16134255057825297
M_539fcfc4df04b5a7,CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1,c1ncnc(NC2CC2)n1,0,-1.205496650070145,0.2304988365934412,0.22231482615141698
M_be311152625242b8,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1,O=C(NC1CCCC1)NS(=O)(=O)c1ccccc1,0,-1.9381685711861238,0.1258491961325211,0.17157141513813207
M_dabb3f41137ed1bb,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,O=S(=O)(Nc1ccncn1)c1ccccc1,0,-4.266613881446339,0.013835111723956035,0.06921449439583689
M_35be47f042d874ec,Cc1ccco1,c1ccoc1,0,-3.7974444839381216,0.021936032199586248,0.08375176732083292
M_f039d5ed15144784,OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl,c1ccc(C(c2ccccc2)c2cncnc2)cc1,0,0.9659657546914557,0.7243146572722241,0.42629179780233684
M_61c96d6d746baa84,c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,0,-3.2104762073459345,0.03877338231031763,0.1058148876517762
M_29d79d9a79fc1c35,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12,0,-5.157036188720969,0.00572576901502958,0.04785612544093459
M_edbd4e42ebc64764,COC(=O)c1cncn1C(C)c1ccccc1,c1ccc(Cn2ccnc2)cc1,0,-4.711105165140745,0.008914645580088854,0.05763019496621936
M_e17aa998c95141b4,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,O=c1ccn2c3c(c(N4CCNCC4)ccc13)SCC2,0,-4.346260186143307,0.01278948208771743,0.06699109013474963
M_aa4a32a673dd90fc,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(C)C(C)C)CC(O)CC1O,C=C1CCCCC1=CC=C1CCCC2CCCC12,0,3.0964481118997274,0.9567459951612254,0.6548001198953596
M_bf13bb3ae9314b43,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,c1ccn2nccc2c1,0,-4.110029804627458,0.01614243201513989,0.07378595687499852
M_527901e2c42c2246,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,O=C(CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)NCC(=O)N1CCCC1,0,-5.899029860062889,0.002734605182020234,0.03499522396187557
M_c779f72fa45391ec,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,O=c1[nH]c2ccccc2nc1Cc1ccccc1,0,-3.8669682227775977,0.020492955772461154,0.08143453900205767
M_537909939d972fe3,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,c1ccc2c(c1)Cc1ccccc1O2,0,-3.703946983104132,0.02403426440504519,0.08696247132569675
M_6a5af6e5300517ae,CCC1(c2ccccc2)C(=O)NCNC1=O,O=C1NCNC(=O)C1c1ccccc1,0,-2.6578604781494173,0.0655061828297767,0.13111626460868242
M_6687c6375359e096,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,c1ccc(Cc2ccccc2)cc1,1,0.491367295082334,0.6204284791861333,0.3761848159566987
M_fb0d4177384e6f8c,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,O=C(c1ccccc1)c1ccc[nH]1,0,-6.810988151856796,0.0011003916145076876,0.023704656427899255
M_b646c3736ff5b11f,NC(=O)Oc1ccc(Cc2ccccc2)cc1,c1ccc(Cc2ccccc2)cc1,1,-1.5514886024204082,0.17487137170641034,0.1971141120909444
M_d86cdb1f75bfb8d0,CN(Cc1ccccc1)Cc1ccccc1,c1ccc(CNCc2ccccc2)cc1,0,-2.8316057108864956,0.055639966972742254,0.12265166706429195
M_40a8463c2f608f41,CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,-2.0274871643220367,0.11634701872928166,0.1660585915023923
M_69c5faee86ea9f38,COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC,O=C(OCCN1CCOCC1)c1ccccc1,0,-7.287028007285306,0.0006838909162943688,0.01931243976201143
M_5bb3f61fdc104d38,Oc1c2c(c(O)n1CCCCN1CCN(c3ncccn3)CC1)C1CCC2C1,c1cnc(N2CCN(CCCCn3cc4c(c3)C3CCC4C3)CC2)nc1,0,-5.002546742515407,0.006675941288875545,0.051049696638227685
M_9a420f6df288969a,C1CC2C3CCC(C3)C2C1,C1CC2C3CCC(C3)C2C1,0,-3.695177202645865,0.024240834724274306,0.087269272555084
M_22f85806193111c4,c1cc2c(c(NC3=NCCN3)c1)CCCC2,c1cc2c(c(NC3=NCCN3)c1)CCCC2,0,-4.752811981487833,0.008553605584729184,0.056641842868318956
M_6feb12185b505b7b,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,O=C1CN=C(c2ccc3ccccc3n2)N1,0,-1.430692528807044,0.19299080315708675,0.20565932981023155
M_2ea0156e484b75cd,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,0,-2.7983641167377713,0.057412639989276724,0.12423392934941278
M_5ce4e7eeb85f84b8,Clc1ccccc1-c1nc(-c2ccncc2)no1,c1ccc(-c2nc(-c3ccncc3)no2)cc1,0,1.6917818886396416,0.8444583518580505,0.5055725374525888
M_5efebceecdbf437c,CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32,O=C1CC2CCCN3CCc4c(n1c1ccccc41)C23,0,0.3075170778205485,0.5762790925865364,0.3574039486353955
M_3d5232120da40e5b,CCOC(=O)C1OC1(C)c1ccccc1,c1ccc(C2CO2)cc1,0,-3.155543848713978,0.04087339001306596,0.10812319497020398
M_a3c9cd2e3947c096,COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1OC,O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21,0,-1.9785476772482673,0.12147374150042312,0.16906140798045424
M_a663d1fb1ce1e7bb,CC1OC1C1CCC2(C)OC2C1,C1CC2OC2CC1C1CO1,0,-2.8505617930821736,0.054652284681651696,0.12175716158921894
M_aa4d4b77875e23d8,C#CC1(O)CCC2C3=C(C=CC21CC)C1=C(CC3)CC(=O)CC1,O=C1CCC2=C(CCC3=C2C=CC2CCCC32)C1,0,0.02906789032946344,0.5072664609445836,0.32978890138806877
M_2eed19a1c9451b23,COC1CCC=CO1,C1=COCCC1,0,-3.1809414512059533,0.03988926252920185,0.10705051415115277
M_1a59d58a780348ea,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,O=S1(=O)NC(C2CC3C=CC2C3)Nc2ccccc21,0,-2.2392053872456916,0.09628466190871415,0.15355873146234456
M_0adce2ce09f77534,NC1CONC1=O,O=C1CCON1,0,-0.2851890794232288,0.429182065896877,0.2999822853760407
M_e564cbf8359491b8,O=C(OC1CN2CCC1CC2)c1ccccc1,O=C(OC1CN2CCC1CC2)c1ccccc1,0,-1.4181425967568413,0.19495293097174565,0.20656268307386552
M_8cbcb186e038a5a0,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,O=S(=O)(Nc1nc(-c2ncccn2)ncc1Oc1ccccc1)c1ccccc1,0,-1.3198159175364146,0.21084892163296226,0.21374179346697675
M_22185bb7a58236fe,OC1COC2C(O)COC12,C1CC2OCCC2O1,0,-5.124980745100521,0.005911182001576518,0.04850277403568783
M_a3dab45fca948729,OCC1OC(O)C(O)C(O)C1O,C1CCOCC1,0,-4.944027544457608,0.007075422524327869,0.05231127733054163
M_834824899f5b0620,NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1,C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1,0,-5.247754605147128,0.005231798714101804,0.04607017937501666
M_06eb415f5bab2de4,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,c1ccc2[nH]c(N3CCCNCC3)nc2c1,0,0.5666822816123132,0.6379972770458766,0.3839910175530181
M_8402e5296425d0f9,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O,O=C(CNCCCc1ccccc1)N1CCNC1=O,0,-4.313833931019542,0.01320542794557586,0.06788818597696197
M_b0f2bf0c3da4ab5a,CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O,O=C1NCC(c2cccs2)SCC1NCCCc1ccccc1,0,-7.575508102525971,0.0005125968799187477,0.01705001048290804
M_44767dd4910cb697,CNC(=O)C(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,-4.125593868461856,0.01589709833605929,0.07331940843768332
M_468e162540e31a90,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,-0.8421865752972169,0.30107446590999243,0.2511653943288056
M_0657d61860bc376f,CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,-3.323043715361151,0.03478905943666671,0.10122015206346233
M_b4b2e41c2d1e36c7,CCN(CC)C1CCCCC1,C1CCCCC1,0,-4.831348819194293,0.007912646812985842,0.054823821937210214
M_41cf93705215b50f,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,c1ccc(Cc2ccccc2)cc1,1,1.2121853399041713,0.770685391340118,0.45296836112622757
M_38c431fa0bf552be,COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O,O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21,0,1.440914697405974,0.8085962576082238,0.47799774774170983
M_05d7a12aadd8163c,O=S(=O)(O)CCN1CCN(CCO)CC1,C1CNCCN1,0,-8.750109851313667,0.000158418818388677,0.010240444952868457
M_1fc3c52caa6e2d4c,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,O=S1(=O)NCNc2ccccc21,0,-2.566556506603455,0.07132204819562107,0.1357602110174105
M_e445a997eb4fa17d,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,O=C(CCN1CCCCC1)c1ccccc1,0,-4.085372804071211,0.01653873894787687,0.07453067046811487
M_08c538d69176a05a,COC(=O)C1CCC(C(=O)OC)CC1,C1CCCCC1,0,-8.154675652644674,0.00028730591618213847,0.013266154415892982
M_3cc9976afeac16f0,CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,O=S1(=O)NCNc2ccccc21,0,-2.9484369962718313,0.04981043548697058,0.11722760237426097
M_93f8cb3bf9b6c34a,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,O=C(c1ccccc1)c1coc2ccccc12,1,-0.5275556552714455,0.37108717284540177,0.27808115480104795
M_7bfa1db68abc66e2,CC1(C)C2CCC3(C2)C1C(=O)CCC3(C)C,O=C1CCCC23CCC(CC12)C3,0,-2.6332133357274827,0.06703121509698427,0.13235642211883245
M_b7834eedf126d926,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,c1ccc(OCCCOc2ccccc2)cc1,0,0.030401900365376378,0.5075998897343419,0.3299186210947095
M_1890702fbd53eaca,C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1,c1ccc(Cc2ccccc2)cc1,1,-4.626796459861033,0.009691220121471,0.059677739788150996
M_0eac4fe7cdd4bdc2,C[Si](NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1,C1CCC(N[SiH](NC2CCCCC2)NC2CCCCC2)CC1,0,-1.6576447117845103,0.16007841978354917,0.1898280170596892
M_07e79fbad5ffe185,O=C1NCCN1CCO,O=C1NCCN1,0,-8.97443662346448,0.00012658921762815614,0.00928709725657966
M_ae0841a5028ca115,OCC1OC(O)(CO)C(O)C1O,C1CCOC1,0,-5.977749074630701,0.0025281173263318776,0.033844437899031576
M_25f4f038d42ff2bc,CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1,O=S1(=O)NCNc2ccccc21,0,-2.5326104445191158,0.07360345262946864,0.13752183225519035
M_75851350fc32d696,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,c1ccc(Cc2ccccc2)cc1,0,-2.9420767619775336,0.05011232466510604,0.11751745194125046
M_0f9cc5586e53fea1,CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1,c1ccc(Cc2ccccc2)cc1,0,-1.936026646564561,0.12608502067926441,0.17170538108462066
M_5afb4cee45f92f9d,O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21,O=c1ccn(-c2ccccc2)c2ccc(Nc3ccccc3)cc12,0,0.6490699998534524,0.6568008586746693,0.39259914151734077
M_cdc90ab05e4a4be6,NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1,O=C(c1ccc(C#Cc2ccccc2)o1)N1CCC(c2ccccc2)CC1,0,-3.083953268093776,0.04377404122458403,0.11119782054154602
M_5b848f975b057549,CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1C1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21,O=C(NCc1cccnc1)c1ccccc1C1C(=O)N(Cc2ccccc2)c2ccccc21,1,-0.4076535318598453,0.3994748934247367,0.2887927525854641
M_11f5281bc40d739f,O=c1c(C2CCCc3ccccc32)c(O)oc2ccccc12,O=c1c(C2CCCc3ccccc32)coc2ccccc12,1,-1.3359240239480399,0.2081811504647944,0.21255336480603954
M_e81cff6ac0110db9,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,O=C(OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1C=NC=CC1c1ccccc1,1,-0.016521928904329908,0.4958696117309203,0.3253713981569085
M_2c7b1e859df35573,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,O=C(c1ccccc1)c1ccc2[nH]cnc2c1,1,-0.4233986729945727,0.39570376425258186,0.28737222959164854
M_068cca3bc63427c3,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,O=C(CCCN1CCCC1)c1ccccc1,0,-5.091019201726969,0.006114134214259241,0.04919691645003089
M_a2b4b4a7b1653cd6,CC(=O)c1cnccn1,c1cnccn1,0,-5.371277892821732,0.004626681942033201,0.04374018676229607
M_f188bd88ac532bdc,COC(=O)C1=C(C)N=C(C)C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1,O=C(OC1CCCN(Cc2ccccc2)C1)C1C=NC=CC1c1ccccc1,1,3.007709405701654,0.952921199338601,0.6459239589672743
M_33fe8a3dd4180c84,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,C1=NC=NCN1c1ccccc1,0,-1.0091929085834046,0.26713782955309534,0.23760179079045612
M_092551e8d208bc8b,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCC(O)C(C)(C)O,C=C1CCCCC1=CC=C1CCCC2CCCC12,1,4.6380572300295615,0.9904162583207179,0.7889092568606513
M_5acd9b85ab179971,O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12,C1CC2OCCC2O1,0,-3.971513816586641,0.01849632277954891,0.07805992095609707
M_382bdf8d8e2244b0,Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2,c1ccc2c(c1)CC1COc3ccccc3C21,0,3.4714135595159847,0.9698633620794089,0.6910759827453166
M_a74b6d4934d453e8,CC12CCC(C1)C(C)(C)C2O,C1CC2CCC1C2,0,-1.338690993433152,0.20772540663049793,0.21234970874091477
M_e9a6efd6ddce9cf1,CCCCCCCCCC=CCc1cc(O)oc1O,c1ccoc1,0,1.5404345587510804,0.8235278883954051,0.48893008286331163
M_8a255f0cc98f3ae1,NCCCN1CCN(CCCN)CC1,C1CNCCN1,0,-7.461847622100845,0.0005742635902186172,0.017908518596954567
M_ee1f7e05e97b6877,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,O=c1cc[nH]c(=O)[nH]1,0,-4.186516812713292,0.014971579167509665,0.07151920317473026
M_dd8b4c6709e4d427,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,O=C1C=CC2C(=C1)CCC1C2CCC2C1CC1OCOC12,0,0.3747621325605812,0.5926091744198821,0.3642260409181143
M_7afe6c5c0bc922d0,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,c1ccc(C2=NCc3nncn3-c3ccccc32)cc1,0,-2.295072239023959,0.09153189916595687,0.15039151512870338
M_20f9bb292e15ef68,CCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5,0,-3.4775870471296453,0.02995671908693091,0.09520084642439934
M_57ea3b3d37e61854,CC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341,C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5,0,-1.5427769975909444,0.17613194360792545,0.1977213088029612
M_cfd31896eb210daa,CCC(=O)OC1(c2ccccc2)CCN(C)CC1C,c1ccc(C2CCNCC2)cc1,0,-3.6661531930973785,0.024936908742351997,0.08829163754021901
M_a86472a697f08f05,Cc1nc2ccccc2c(=O)o1,O=c1ocnc2ccccc12,0,-1.3820803182948884,0.20067509932219382,0.2091747886324651
M_59af885ce76b9cc5,CC(C)C1CCC(O)CC1,C1CCCCC1,0,-2.3257534069872676,0.08901241564163095,0.14867511350588056
M_e3d027c2c1486dc8,CC1=CCC(O)(C(C)C)CC1,C1=CCCCC1,0,-4.377371453592502,0.012402569906989017,0.06614072869801942
M_a15b49fcc6cbf7e9,O=C1OC(=O)c2cc([N+](=O)[O-])ccc21,O=C1OC(=O)c2ccccc21,0,-0.6863469478182491,0.33484620498138057,0.26427769355639774
M_a5f6d0a2957345e7,CC(C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCC(COC2CCCCO2)O1)OC1CCCC(COC2CCCCO2)O1,0,-6.922390478982983,0.0009845011762677673,0.02259660598885927
M_127135326879e503,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,c1ccc(CCc2cnc3ncncc3n2)cc1,0,-5.850964920014379,0.002868867545158513,0.03571632688538895
M_f70de80903ea0171,CCC1=NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O,O=C1C=NC(=O)C2CSSCCC=CC(CC(=O)NCC(=O)N2)OC(=O)CN1,0,1.1942129012944278,0.7674936913935514,0.4510100601300623
M_73e31227ad4d7dbb,CC1CCC(CO)CC1,C1CCCCC1,0,-5.902045784753514,0.0027263926946303595,0.03495044782062372
M_83b311a81835e760,NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,O=C1CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,-4.210382176515185,0.014623670054645653,0.07082519228561099
M_a0462f94bd6cd697,CCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCC(=O)NCCc1ccccc1,0,0.27713267915050066,0.5688431223076932,0.3543400776704272
M_1aba62587f294e69,Nc1c2c(nc3ccccc13)CCCC2O,c1ccc2nc3c(cc2c1)CCCC3,0,0.2025006155691047,0.5504528636648828,0.34686536208455604
M_4c93a486eb43a8d4,Cc1nc2c(=O)n(C)c(=O)n(Cc3ccco3)c2[nH]1,O=c1[nH]c(=O)n(Cc2ccco2)c2[nH]cnc12,0,-6.714631386288138,0.001211563403669581,0.024705679897019352
M_695d82178c83b6cf,NC(=O)Nc1[nH]c(=O)[nH]c1O,O=c1[nH]cc[nH]1,0,-4.297146900996239,0.013424653091295381,0.06835417416955256
M_25f47a441a565333,NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,-3.901284256401852,0.019815346620622534,0.08031244817563916
M_adfb3f3ea1120fa9,CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,c1ccc(Cc2ccccc2)cc1,1,3.229980433664993,0.9619470367110551,0.6679543867466687
M_932305a3638c7dfc,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,c1ccc2c3c([nH]c2c1)COCC3,0,-6.564918298291998,0.0014069567426220186,0.026343242463445875
M_ebabdd11825c2004,O=C(OCCCCCCOC(=O)c1ccccc1)c1ccccc1,O=C(OCCCCCCOC(=O)c1ccccc1)c1ccccc1,0,-1.5090237005423401,0.18108352575193007,0.2000872087895376
M_e5fdd17e9097a896,CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,O=C(Cc1ccccc1)c1ccccc1,0,-1.7721877758115967,0.1452704685924022,0.18219956050864136
M_a021b5e01de3565b,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,O=C1OC(c2ccc(Oc3ccccc3)cc2)C(=O)N1Nc1ccccc1,1,-1.0888893489997686,0.2518274789078169,0.23130955021299648
M_2664dfdc7211d4c3,Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,O=c1nc[nH]c2ncc(CNc3ccccc3)nc12,0,-5.849631420722824,0.0028726847327032894,0.03573653559191797
M_8ca0d9bf1d4db4cd,O=[N+]([O-])OC1COC2C(O)COC12,C1CC2OCCC2O1,0,-4.7594400458314094,0.00849757937478948,0.0564862480308138
M_8fe76c56662b20be,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,c1ccc(Cc2ccccc2)cc1,0,-4.818993456197443,0.008010228917418982,0.055106143757098526
M_9a31f2145bfcd687,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,O=C(Nc1c[nH]n(-c2ccccc2)c1=O)c1cccnc1,0,-3.6099711050987544,0.02634006066134518,0.09030141775815684
M_26531003333e66b4,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1,0,-2.9147424895929195,0.051429582305315844,0.11877021394793726
M_a424a6c3af27c1b3,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccccc1,0,-4.153830647849069,0.015461337007742408,0.07247991212330454
M_00af420c931313f2,NCCN1CCNCC1,C1CNCCN1,0,-7.8772438755586585,0.00037913315557910063,0.014962368459936842
M_c1ebfd3f631f669e,CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O,O=C1C=CCCC1,0,-5.19466090894676,0.005515507092634591,0.047107574361302466
M_652df8560962bde1,CC12CCC3c4ccc(O)cc4C=CC3C1CCC2=O,O=C1CCC2C1CCC1c3ccccc3C=CC12,1,-0.0009735719041805702,0.49975660704317965,0.32687454638956653
M_fc6b44dc7bc667c3,CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,O=C1C=C2CCC3C(CCC4C3CC3OCOC34)C2CC1,0,-5.4321213690439745,0.004354760609773159,0.04263425238031564
M_4f32b8c743b1a796,O=Cc1cc2ccccc2o1,c1ccc2occc2c1,0,3.3291988929892513,0.9654170331358906,0.677562816279855
M_e3ae8eb7890a8744,Cc1ccc(C(C)c2ccc(C)c(C)c2)cc1C,c1ccc(Cc2ccccc2)cc1,0,-4.4657950109782,0.011364907142526805,0.06377833465818705
M_60c41d17067a836f,COc1ccc2c3c1OC1C(O)C=CC4C(C2)NCCC341,C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5,0,0.14918759750392674,0.5372278767598307,0.3415714588568979
M_9a26bde64b447933,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,c1ccc(C(Cn2cncn2)Cn2cncn2)cc1,0,-1.2373583088735254,0.22489614501508615,0.21990102006694265
M_f9984170c9b9c938,O=C1CCC(C(=O)N2CCCCC2)N1,O=C1CCC(C(=O)N2CCCCC2)N1,0,-6.758318839324701,0.0011598328891253248,0.02424681708863699
M_ed8882f04cdfe9c5,C=CCC1(O)CCC2C3=C(C=CC21C)C1=C(CC3)CC(=O)CC1,O=C1CCC2=C(CCC3=C2C=CC2CCCC32)C1,0,-0.3199685305147444,0.42068341722510305,0.29677935301180886
M_e8ed375d15d5d7f0,Oc1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CCC2)CCC314,c1cc2c3c(c1)OC1CCCC4C(C2)N(CC2CCC2)CCC314,0,-1.086409499208227,0.25229499588307436,0.2315035733570724
M_5aee64d44ebf2472,C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,C=C1CCC2C3Cc4cccc5c4C2(CCN3CC2CC2)C1O5,0,-1.4582727237149022,0.18873164978595056,0.2036843851692975
M_71b85e7d9dfbdb83,OCCN1CCNCC1,C1CNCCN1,0,-8.196634334317357,0.0002755035962626109,0.013026698123948733
M_f9bf683ab9dc29b2,O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1,O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1,0,0.2740206049102176,0.5680796900906859,0.35402693429189797
M_1ec5aa00bfdf9529,CCCCCCCCCCOC1OC(CO)C(O)C(O)C1O,C1CCOCC1,0,-4.492064824330104,0.011073503509326966,0.06309177847191054
M_1c2e300f762e3b8c,C=C(C)C1CCC(C)(O)CC1,C1CCCCC1,0,-4.835250898358235,0.007882074091248087,0.05473494232690972
M_9847ce947203caa7,N=c1ccn2c(n1)OC1C(O)C(CO)OC12,N=c1ccn2c(n1)OC1CCOC12,0,-4.004427318669119,0.017908178182638707,0.07702428266721997
M_bceecb70c481670f,S=c1nccc[nH]1,S=c1nccc[nH]1,0,-2.364834192468505,0.08589387187053066,0.1465122609960345
M_34188e0e77440001,CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,O=C1CN(CCN2CC(=O)NC(=O)C2)CC(=O)N1,0,-2.2972460332119837,0.09135130032520784,0.15026937138161864
M_2d747444ca2622e9,CCCCc1ccc2c(n1)C(c1ccc(OC)cc1CC(C)C(=O)O)C(C(=O)O)C2c1ccc2c(c1)OCO2,c1ccc(C2CC(c3ccc4c(c3)OCO4)c3cccnc32)cc1,0,-1.1051051908856344,0.24878455804068714,0.23004362820594776
M_2cb874a5df4868e3,CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1,O=C(c1cn(-c2ccccc2)c(-c2ccccc2)n1)N1CCN(c2ccc3ccccc3c2)CC1,1,0.9277510301322298,0.7166187955994733,0.42218563089804717
M_f3cb118cf1832ca8,CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1,c1ccc(CCN2CCC3CC2Cc2ccccc23)cc1,0,-4.548103609737998,0.010476347099357849,0.06165019408910229
M_1787c5c93d531489,O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,O=C1OCCN1N=Cc1ccco1,0,-2.596294481337009,0.06937728230754696,0.13423263311795608
M_6f41703be8560c3e,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,c1ccc(C[SH+]c2nc3ccccc3[nH]2)nc1,0,-4.813648544580941,0.008052811809724768,0.05522869952229402
M_d0bf73bacef0662b,COc1cc(C=CC(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CCC3(C)C5CCC4C2(C)C)ccc1O,O=C(C=Cc1ccccc1)OC1CCC23CC24CCC2CCCC2C4CCC3C1,0,0.13864978381732795,0.5346070239413129,0.3405296765734551
M_898584851dc42c9a,CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,O=c1[nH]c(=O)c2[nH]c(Cc3ccccc3)nc2[nH]1,0,-11.212474985861796,1.3504487903874645e-05,0.0034901438540754
M_d0db2d3e9ab84e70,C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,O=C1CCC23CCCCCC(CCC2)C13,0,-1.9560181770416776,0.12389861861422642,0.1704582394378458
M_d8fd34b63604c877,C=CC1=C(C(=O)O)N2C(=O)C(=NC(=O)C(NOCC(=O)O)c3csc(N)n3)C2SC1,O=C(Cc1cscn1)N=C1C(=O)N2C=CCSC12,0,-8.651962301888158,0.00017475298942169014,0.010687433896624484
M_ea1158498681a8b3,Cc1cccc(Nc2ncccc2C(=O)O)c1C,c1ccc(Nc2ccccn2)cc1,0,-6.870711635192646,0.0010366625262634656,0.023104187722832202
M_7700d3409c213267,Cc1cccc(C)c1Nc1ncccc1C(=O)O,c1ccc(Nc2ccccn2)cc1,1,-6.011972191682447,0.002443268834052996,0.0333556004856113
M_862025e64f511390,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,0,-1.9914674626136184,0.1201016985354819,0.1682645016079329
M_99938a0fd94f4d97,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,c1ccc(-c2[nH+]c3ccccc3c3ccccc23)cc1,1,-1.8227963788808657,0.13909866787558448,0.17890577609035477
M_19312022d66b2644,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl,c1ccc(NC2=NCCN2)cc1,0,-4.91289909329835,0.007297500760154957,0.05299430478283366
M_6f367eaa4595c4e3,O=c1[nH]cnc2[nH]ncc12,O=c1[nH]cnc2[nH]ncc12,0,-1.0557904833773284,0.25811472027115734,0.2339085645571828
M_dffca3a1925d48a7,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,O=C1CC2CCCC2C2CCC3CCCCC3C12,0,-2.92055529177215,0.051146745469840604,0.11850284270337638
M_d36155763e9b9711,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1,c1ccc(CCNCCc2ccccc2)cc1,0,-2.5712980925845486,0.07100862588876952,0.13551566744775004
M_f39a442215c3fbb2,Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1,c1ccc(N=Nc2ccc(-c3ccc(N=Nc4ccc5ccc(N=Nc6ccccc6)cc5c4)cc3)cc2)cc1,1,3.4824666504146684,0.9701847540704124,0.6921130642775237
M_a9890075c0af3050,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(Cc2ccccc2)cc1,1,2.7293007064191706,0.9387336311846128,0.6174402788385992
M_564d34aac1eca85f,CC(=CC(C)CC(C)CC(C)C)c1cc(O)oc1O,c1ccoc1,0,-2.1276389899651624,0.10643933878592272,0.16004686258450768
M_07cde032772e7bc2,CC1(C)OCC2OC3(C(=O)O)OC(C)(C)OC3C2O1,C1OCC2OC3OCOC3C2O1,0,-2.0551466339301347,0.11353337462373934,0.16438044379693365
M_2e4e1bc06a1ea83b,CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,c1ccc(C(c2ccccc2)c2ccccc2)cc1,1,-0.0008005856420458812,0.49979985360017865,0.32689129004557366
M_764c46110773f4bf,COC1C(OC(C)=O)CC(=O)OC(C)CC2OC2C=CC(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,O=C1C=CC2OC2CCOC(=O)CCCC(OC2CCC(OC3CCCCO3)CO2)CCC1,0,-4.447926274790839,0.011567438697370104,0.06424930223950442
M_3c07282d64d1633b,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br,O=S(=O)(Nc1ncccn1)c1ccccc1,0,-4.240395133444052,0.014197430077421082,0.06996124021893005
M_d247403cf48d8a69,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C,C=C1CCCCC1=CC=C1CCCC2CCCC12,0,3.554735956291803,0.9722056868244244,0.698845888440182
M_cb1da11d1a67eb7d,CC(=O)C=Cc1ccco1,c1ccoc1,0,-5.939282329951318,0.0026269999520728794,0.03440214289234828
M_583ccfabc2a185cc,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,-3.495822273421444,0.02943133373691264,0.09451211527885903
M_a56f71ae91b51a84,C=CCOC(=O)CCC1CCCCC1,C1CCCCC1,0,-3.0841086993454896,0.0437675356640842,0.11119106307311621
M_91aa9716f7859fe8,CC1=CCC(CC=O)C1(C)C,C1=CCCC1,0,-1.0748762767591544,0.25447685773420425,0.23240742495939876
M_29d48ef1d635799d,CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,O=C(OCCCOC(=O)c1ccccc1)c1ccccc1,0,-2.7035692019980386,0.06276307384078379,0.12884248035911644
M_65fc41d07642e334,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,1,-2.0078652417773224,0.11837959225519692,0.16725738737364707
M_54cd1c02669cc70b,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,1,-2.6094393023856846,0.0685333880748208,0.13356205240447247
M_19aade61e32c9d66,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,1,-1.6199417031592915,0.16521291019431575,0.19239190666606323
M_2df6c58e4dedfdcd,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,C=C(c1ccccc1)c1ccccc1,1,-0.12997453191948205,0.46755203381298005,0.3145132331432555
M_c6069f5750d9f450,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,O=C1CCC2C1CCC1C3CCCCC3=CCC21,0,-0.3905098181418456,0.40359457839122165,0.290344187129367
M_18c2e51d042717f3,CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CC=C4CC(=O)C=CC4(C)C3C(O)CC12C,O=C1C=CC2C(=CCC3C2CCC2C3CC3OC=NC32)C1,0,-8.546115172572602,0.0001942607066880342,0.011191132603924708
M_f3e4c04de6746637,CC(=O)OC1CCC2C3=C(C=CC12C)C1=C(CC3)CC(=O)CC1,O=C1CCC2=C(CCC3=C2C=CC2CCCC32)C1,0,0.9165497536690479,0.7143385729423108,0.42098406449827014
M_bc3c2287c9a6f7cc,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1,0,-7.879802733466018,0.00037816461428985,0.014945787178890453
M_a3538a43456b3ee2,Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1,C1=CC(n2cnc3c(NC4CC4)ncnc32)CC1,0,-3.383243361570894,0.03282327518196097,0.09883628148730134
M_c3842f61fc8defb9,C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,-3.950236537653708,0.01888657842491623,0.07873618782539175
M_a30db414e47dd871,CC(=O)SC(C(=O)NC1Cc2ccccc2C2CCCC(C(=O)O)N2C1=O)C(C)C,O=C1CCc2ccccc2C2CCCCN12,0,-1.7763619067147458,0.14475294648932885,0.18192611985097804
M_5d8d4f329d389fe3,CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1,O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n1,1,-3.734525513681724,0.023327339382946777,0.08590033519740625
M_bf7c59a3ba9d471e,CCCN(C1CCN(C(=O)C2CCNCC2)CC1)C1CCc2ccc(OC)cc2C1,O=C(C1CCNCC1)N1CCC(NC2CCc3ccccc3C2)CC1,0,-10.938714688574715,1.775696995314384e-05,0.003935051871812846
M_ea20f45fc5dafe9b,C[n+]1ccn(Cc2ccccc2)c1,c1ccc(Cn2cc[nH+]c2)cc1,0,-4.783422264354097,0.008297883744938334,0.05592661308090687
M_70e0fac63ccef582,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1,N=C(C(=O)NC1C(=O)N2C=CCSC12)c1ccco1,0,-9.281964370637937,9.307941966108015e-05,0.008121540036487379
M_d8f992e92d3ca135,Nc1ncnc2[nH]cnc12,c1ncc2nc[nH]c2n1,0,-4.573888818792967,0.01021238875621744,0.06099726346537309
M_ab423d178ef2b008,O=[N+]([O-])c1ccc2[nH]cnc2c1,c1ccc2[nH]cnc2c1,1,0.5264542319747543,0.6286557388748558,0.37981376290867697
M_9cf845fa56846537,O=[N+]([O-])c1ccc2c3c(cccc13)CC2,c1cc2c3c(cccc3c1)CC2,1,-1.6499455911444472,0.1611163032243915,0.19034944050009955
M_e3b70b4c3e756fa4,CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1,c1ccc2[nH]cnc2c1,1,0.24830168300440114,0.5617584431453939,0.35144385320682764
M_42d7a147cd34f5ab,CCN(CC)c1cc(C)nc2ncnn12,c1cnc2ncnn2c1,0,-1.3533531226575604,0.20532271792082485,0.21127291758174077
M_24c5909c9d987a85,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,c1ccc(CCNCCc2ccccc2)cc1,0,-0.5776235291493532,0.35947960269999196,0.2736812842060773
M_579163e276d4bd7e,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,O=S(=O)(Nc1ccncn1)c1ccccc1,0,-4.68896325019197,0.009112415653144305,0.05816146381663313
M_046ec19d6564df71,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,O=S(=O)(Nc1ccncn1)c1ccccc1,0,-5.177405193319661,0.005610968353627637,0.04744948840629483
M_418ae17c508a1b08,C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C,C1CC2CCC1C2,0,-5.033557703649997,0.006473410671219017,0.05039287221851126
M_c285d17579b0442a,Cn1nnc2c(C(N)=O)ncn2c1=O,O=c1[nH]nnc2cncn12,0,-7.56030437232798,0.0005204457232055032,0.017162462047586008
M_8093a67292238993,O=C(O)COc1ccccc1C=NNC(=O)c1ccncc1,O=C(NN=Cc1ccccc1)c1ccncc1,0,-3.0420037047315427,0.04556395452629526,0.11303477961916271
M_5f331b9386e1d87d,NCCCC(N)CC(=O)NC1CNC(=O)C(C2CC(O)N=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC1=O,C=C1NC(=O)CNC(=O)CNC(=O)CCNC(=O)C(C2CCN=CN2)NC1=O,0,-3.342541605381653,0.03414024973049467,0.1004425127834782
M_75cd1df7d0072540,OCCN1CCN(CCO)CC1,C1CNCCN1,0,-8.439040989647626,0.00021621068682425526,0.011724542301197252
M_10ed63108da7fff9,O=C(OCc1ccccc1)c1ccccc1,O=C(OCc1ccccc1)c1ccccc1,0,-2.2944377569959604,0.09158467243959319,0.1504271815650273
M_61a17c80177eff98,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],C1=CC(c2ccccc2)CC=N1,0,2.3736083859171986,0.9147925452440838,0.5798670991533071
M_68a091b59764fab0,COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O,O=C1C=C(N2CC2)C(=O)C=C1N1CC1,0,-5.802813889262177,0.003009960303222704,0.03645305758671902
M_726ea02fbd803ff8,CC1C(=O)CC2C3(C)CCC2(C(C)C(=O)O)C(=O)C13,O=C1CC2C(=O)C3CCC2C3C1,0,-3.602986992884314,0.026519770799668132,0.09055411808055952
M_f023e3f9ec037999,NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,O=C1CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,-5.815751596874652,0.002971384110331916,0.036253680797653585
M_517f996248978d4c,CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1,C1CC[NH2+]CC1,0,-4.200989657435616,0.014759633392820765,0.07109758362557297
M_aa7374c011f55db8,CCC1C(=O)OCC1Cc1cncn1C,O=C1CC(Cc2cnc[nH]2)CO1,0,-7.4494127705430975,0.0005814448772737621,0.0180049800400387
M_5799b5f103f5996b,CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O,O=C1C=CC2OC2CCCC2CCCC(CC(OC3CCCCO3)C=CC=CC=CC=CCCO1)O2,0,-1.0894275109247435,0.25172609714707966,0.23126745950494737
M_1f310d04b3eab3c7,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,0,-2.0715737338024214,0.11189055941535234,0.1633902468550342
M_2d3c4bc9229ec237,OC1COC(O)C(O)C1O,C1CCOCC1,0,-3.690981323349156,0.024340279134164488,0.08741640677993819
M_6051cafab0dbb53c,OCC1CCC(CO)CC1,C1CCCCC1,0,-4.627444363713987,0.009685003968501806,0.05966174785432945
M_40159e6db0e3244c,O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O,C1CCOC1,0,-3.847800474872938,0.020881266978145744,0.08206750236553562
M_7c3e197c2795c95a,CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O,O=C(CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)NCC(=O)N1CCCC1,0,-8.872014858326612,0.00014024002933271342,0.009710945596191905
M_e1465b6be6bbb3f8,CNC1C(O)C(OC2C(NC(=O)C(O)CN)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)OCC1(C)O,C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1,0,-8.319661707306032,0.00024361892022648954,0.012348906050145799
M_e2f95e0a6707cca1,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,O=C1Nc2cccnc2N(C2CC2)c2ncccc21,0,-3.3684409200839283,0.03329645569627956,0.09941777344224904
M_121c8947daf31735,CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O,O=C1C(NCCCc2ccccc2)CCCN2CCCCN12,0,-5.74863291621329,0.003177009342713294,0.037299531581386706
M_56e17b9a5b12df48,C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,O=C(Cc1ccccc1)OC1CC2[NH2+]C(C1)C1OC21,0,-8.487712214985564,0.00020594154784949424,0.011479032432559487
M_be21777290c41b8a,c1cncc(C2CCCCN2)c1,c1cncc(C2CCCCN2)c1,0,-2.1577366208996778,0.10361047505337405,0.158274985084972
M_9d58f5024f11f1db,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1,O=C(Cc1ccccc1)NC1CCC2(CCCO2)CC1N1CCCC1,0,-6.21015351699346,0.00200490133115277,0.030656172563612583
M_73a46b7a17b38e8b,O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,0,-1.674890160945412,0.15777328197984783,0.18866403822427144
M_f7b93c359de1fd25,N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1,c1ccc(OCCCOc2ccccc2)cc1,0,-0.2543852723611266,0.4367444300732302,0.3028355162072574
M_55521108f34bde84,CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C(=CSSC=CNCc1cncnc1)NCc1cncnc1,0,-3.4904438839643905,0.02958535758062354,0.09471478779554804
M_5a8e0694b8f904a6,COc1ccc(Nc2ccccc2)c(C)c1,c1ccc(Nc2ccccc2)cc1,1,-2.2651758770397827,0.09404843941231526,0.15207966695291175
M_c4fc505810e5b2aa,CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,O=C(Cc1ccccc1)OC1CC2[NH2+]C(C1)C1OC21,0,-7.611164080833473,0.0004946506244253661,0.016789120147153426
M_26a1a02ae8a13b36,Cc1ccc(C(=O)O)o1,c1ccoc1,0,-5.5769381273838015,0.0037698686465436754,0.04010847245893053
M_28c4a6fd8dd5b41d,CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1,O=C(C=Cc1ccccc1)Nc1ccccc1,0,-5.534193452584077,0.00393385638048481,0.040838694853612884
M_c727a86de97c8788,Clc1cccc(SC2CCNCC2)n1,c1ccc(SC2CCNCC2)nc1,0,-1.0517686448011165,0.2588856171264244,0.2342257487935823
M_42d6375e12a68115,NC(=O)NN=Cc1ccc([N+](=O)[O-])o1,c1ccoc1,1,-4.588976227710572,0.010061005319001788,0.060618225616935396
M_9fc03f90818d0c21,C=C1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12,C=C1c2ccccc2C(=O)C2C(=O)C3C(=O)CC(=O)CC3CC12,0,-2.7967520390525937,0.05749994214637111,0.1243111059900028
M_5da5f84cdc69d82b,Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,c1ccc(-n2nc3ccccc3n2)cc1,0,3.0823075069264005,0.9561570189638138,0.6533927112576239
M_50c46df7dd427a73,Nc1nc(N)nc(NC2CC2)n1,c1ncnc(NC2CC2)n1,0,-0.2902162997859157,0.42795091412447694,0.299518094965922
M_e83e2c0fb9bba16a,CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC,C1CCC2NCCC2C1,0,-4.2544383461233855,0.014002218184251614,0.06956034834146198
M_66594b79d38dcf0e,c1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,1,-1.6501408549104988,0.16108991354186422,0.19033620271962085
M_e73255393340ee62,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,C=C1CCCCC1=CC=C1CCCC2CCCC12,0,5.378875243865355,0.9954081746034007,0.8381124679992223
M_6cb1856ca8a529b5,O=CC=Cc1ccco1,c1ccoc1,0,-5.304898520848146,0.004942651122459042,0.04497795469599447
M_eb28edbb8c5da4ff,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1,O=c1nc[nH]c2cccc(Sc3ccncc3)c12,0,-1.2811398779353356,0.2173562536051022,0.21661496967857458
M_73c95f384d9b1d6e,CCN(CC)CCOCC1OC(O)C(OCCN(CC)CC)C(O)C1O,C1CCOCC1,0,-2.2480044879331684,0.09552173271462096,0.1530562929290607
M_cbf5aa0e7ba45740,O=NN1CCCC1,C1CCNC1,0,-5.468773297745052,0.004198697860871796,0.04198098791221708
M_c4f9c800c708b6e4,CC(=O)NC1C(O)OC(CO)C(O)C1O,C1CCOCC1,0,-9.224292520556656,9.860474930050982e-05,0.008328481071394108
M_42a32ad62c1e6665,CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1,c1ccc(CN2CCC(Nc3ccccc3)CC2)cc1,0,-3.7510901640216603,0.022952909093371814,0.08532988713687856
M_ce8fd91f3c0f52df,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,O=S1(=O)NCNc2ccccc21,0,-1.395775684159211,0.19848730235824996,0.20817993830706394
M_64611f0e6cfe92fe,C1N2CN3CN1CN(C2)C3,C1N2CN3CN1CN(C2)C3,0,-3.471318232746048,0.03013942429635425,0.09543865036361011
M_e5c671a7712a7a1d,Cn1c(N)c(N=O)c(=O)n(C)c1=O,O=c1cc[nH]c(=O)[nH]1,0,-4.672177103271908,0.009265239844434968,0.0585672861391379
M_b43af419a855c3bd,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O,O=C(COc1ccccc1)NC1C(=O)N2CCSC12,0,-2.985741351072969,0.04807420406529831,0.11554002041713161
M_99de7f1074eca614,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccccc1C(F)(F)F,c1ccc(N=Nc2cccc3ccccc23)cc1,0,1.833413883303228,0.8621679154217368,0.5211362108181586
M_4a9e27a77c3d1c52,C=CCCC(=O)C=CC1=C(C)CCCC1(C)C,C1=CCCCC1,1,-3.8260058833032384,0.021331546712389057,0.08279265073685443
M_ea30603c8314a34e,O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,O=C(C=Cc1ccccc1)OCCOC(=O)C=Cc1ccccc1,0,-2.1578853003645397,0.10359666721064346,0.15826627184574357
M_1ccf97a10a7fba29,COc1cc(C=O)cc2c1C(COC(N)=O)C1(OC(C)=O)ON2CC2C1N2C(C)=O,c1ccc2c(c1)CC1ON2CC2NC21,0,-4.869359851531341,0.007619772216860743,0.05396378582394846
M_f1e32167b1a5334d,COc1ccc(-n2nc(C(F)F)cc2-c2ccc([S+](C)[O-])cc2)cc1,c1ccc(-c2ccnn2-c2ccccc2)cc1,0,-2.6657522753823883,0.06502473883262104,0.1307212676543592
M_201878cc0285a053,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,c1ccc2c(c1)Cc1ccccc1O2,0,-3.9078607573880593,0.01968801578514478,0.08009902252403577
M_33ec8dbe54791f6f,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,O=c1c2ccccc2ncn1-c1ccccc1,0,-4.065575316372629,0.016863850350307425,0.07513360817615099
M_9e258000d96cef27,O=C1C=CCCC1,O=C1C=CCCC1,0,-1.5550644718474746,0.1743560043140504,0.19686528247145058
M_5f8923542b60fe16,CC1=Nc2ccccc2C1(C)C,C1=Nc2ccccc2C1,0,-1.6484747570361504,0.16131519708669337,0.19044917737645853
M_11a606a0c6b41695,COc1nc(N)nc2[nH]cnc12,c1ncc2nc[nH]c2n1,0,-6.040552763501749,0.002374590735951079,0.032952590295131534
M_379cdc2b5773bd55,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1,O=c1nc[nH]c2ccc(CNc3cccs3)cc12,0,-4.456431825350092,0.011470592274765976,0.0640247182257498
M_58ddee955bd6b163,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1,c1ccc(C(CC[NH+]2CCCCC2)c2ccccc2)cc1,0,-6.1667303341782524,0.002093692090366151,0.031228930509281144
M_c58b2052b4a432a3,CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,O=C1OCCN1c1ccc(N2CCOCC2)cc1,0,-5.602776231136014,0.00367406331016028,0.03967315522456877
M_96f7b49c55ab1a05,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,O=C1CC(OC2CCCCO2)CC(OC2CCCCO2)CCCCNCCCCO1,0,-4.814027716015957,0.008049783566841474,0.05521999688782255
M_7ddec0aefad78fac,CN(CC(CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,O=C(NCC(CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccccc1)c1ccccc1,0,-3.332177405563,0.03448366104484864,0.10085520779606369
M_397cb4ec790a327f,COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,O=C(CCC1(C(=O)NC2CCCCC2)CCCC1)Oc1ccc2c(c1)CCC2,0,-5.369247114799504,0.004636043649422338,0.04377756784335593
M_e29a52a8e8e19edc,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1,O=C(NCc1ccccc1)c1cccnc1Oc1ccc2nonc2c1,0,-2.277669409716622,0.09298933413263145,0.15137231335414053
M_2779d5efae3a9ec3,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,O=C(NCc1ccccc1)c1ccccc1,0,-4.693407960570271,0.009072370115627679,0.05805445096700114
M_0b178e7f7b1e84fd,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,-3.4354254332239886,0.031206489213319057,0.09681047775399161
M_0af5a0be488e02a8,O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1,O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1,0,-2.342889443453907,0.08763261931212925,0.14772352512210402
M_2bc014234d31a5d4,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,c1ccc2c(c1)CCN2,0,-3.024072008723025,0.04635015148325401,0.11382805015372109
M_90d8db8563b8dacd,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,0,-3.3172321245923424,0.034984734047272446,0.10145296865467433
M_929715c2ea7352ab,ClC(=Cn1cncn1)c1ccc(Cl)cc1Cl,C(=Cn1cncn1)c1ccccc1,0,0.9003214091509371,0.7110155478257982,0.41924490473589315
M_529879060cfcbcae,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,-2.005631882122474,0.11861287749709847,0.1673942713352336
M_360254b90aa462fb,CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(OC4OC(C)C(O)C(N)C4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1,O=C1CCCCCCCCCC2CCCC(CC(OC3CCCCO3)C=CC=CC=CC=CC=CC=CC=CCC(CCCCCC(=O)c3ccccc3)OC(=O)CCC1)O2,1,-2.6294253395585816,0.06726849779981652,0.13254789963524402
M_a7c816524025c865,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C,O=C1C(N=CN2CCCCCC2)C2SCCN12,0,-3.4501029534092975,0.0307657892148253,0.09624738600609904
M_3ac329243f880db1,CC1(C)COP(Oc2ccccc2)OC1,c1ccc(OP2OCCCO2)cc1,0,-0.8513285147315339,0.2991542455215058,0.2504097717598024
M_7c17b5f82019d5a1,CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,1,1.2714907511330642,0.7809978331179886,0.459440368682754
M_daab7e878962a67b,CC1(O)CCC(C(C)(C)O)CC1,C1CCCCC1,0,1.4343072935763468,0.8075715549598422,0.4772725493384571
M_4d537145fce34008,COC(O)=c1cc(O)c(=C(O)OC)cc1O,C=c1ccc(=C)cc1,0,-1.7111418647665695,0.15301566930991345,0.18623511353991606
M_2b7ef44cefcdd6da,O=C1Nc2ccc([N+](=O)[O-])cc2C1=O,O=C1Nc2ccccc2C1=O,1,0.7204634203218694,0.6727090572181008,0.40011312663998483
M_ca597d2b3057f774,C=CC(=O)OCC1CCCO1,C1CCOC1,0,-6.375762126695177,0.001699428941183089,0.028563759085217293
M_9befda2b08e772dc,c1ccc(-c2cccc(-c3ccccc3)c2)cc1,c1ccc(-c2cccc(-c3ccccc3)c2)cc1,1,-1.4128596581552224,0.19578340497740485,0.20694382959534863
M_ffc7cb155dc29aae,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1,c1ccc(Cc2ccccc2)cc1,0,0.5264051331629833,0.6286442767977314,0.37980867524356404
M_de727e85f2cc4755,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,O=C1NC(=O)C(c2ccccc2)C(=O)N1,0,-1.7946159474995427,0.14250772670931539,0.1807340758611077
M_8a556f4ed88fd94e,CC=C1C(=O)CC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,C=C1C(=O)CC2C1CCC1C3CCC(=O)CC3=CCC21,0,-5.312834303724147,0.004903774124739766,0.044828238438865575
M_0373fc7447da0498,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,-3.3672922701162213,0.03333344804045426,0.09946302347052348
M_5aa0477a2ec1a6a4,CCC(C)(C)C1CCC(OC)CC1,C1CCCCC1,0,-2.786035813302952,0.05808345545237637,0.12482518099838477
M_2fbfd9c057f4ce5f,COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12,C1=CC2=CCC3CCCCC3C2CC1,1,-3.2957724176780725,0.035716505302140385,0.10231678021478845
M_694c25fe39a386d4,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,O=C1NC(=O)C(c2ccccc2)C(=O)N1,0,-2.9774616061607277,0.048454531600788595,0.11591274798512753
M_407c6f6bd8631bde,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)cc1,O=C(C=CC=CC=CC=CC1=CCCCC1)Nc1ccccc1,1,3.671899636846196,0.9752024355955,0.7095807300663335
M_9520374866095e27,CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O,O=C(SCCC(=O)N1CCC(Sc2ccccc2)C1)c1ccccc1,0,-2.2664207466923285,0.09394242596024158,0.15200906394981423
M_938c5aa092aa8bc2,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1,0,-6.381790359747924,0.0016892324571706576,0.028490268335095128
M_95266b84d5c44720,CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1,O=C(c1ccccc1)c1coc2ccccc12,1,-0.5984731087105852,0.3546931000786616,0.27186191060627096
M_ad3ef032f8a17559,CSc1nnc(C(C)(C)C)c(=O)n1N,O=c1cnnc[nH]1,0,-1.5340542714562044,0.17740127169877704,0.19833069175829782
M_a98ee7e7ff071f88,C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br,c1ccc(Cc2ccccc2)cc1,0,-0.9003302818224426,0.28898262908816413,0.24638542185713444
M_decbe0d031b32f1b,Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1,C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,-2.0973614944941787,0.10935353458467383,0.16184549517599714
M_00bf07372ac8e932,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,O=c1ccn(C2CC2)c2cc(N3CC4CCCNC4C3)ccc12,0,-1.8931595390617082,0.13088464035628553,0.17440394547409765
M_0577fabe2e762b25,CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12,0,5.213597381979476,0.9945873944718664,0.8280036644506749
M_05e87d3f308d0c2b,CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1,O=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1,1,-0.9770108629226808,0.27348529626039686,0.24017579993702737
M_244bed82ff3bd21c,O=c1[nH]c(=O)c2ccccc2o1,O=c1[nH]c(=O)c2ccccc2o1,0,-0.24472747378561222,0.43912167008610764,0.30373323296219124
M_0736e5735398510a,O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1,c1ccc(OCCCOc2ccccc2)cc1,0,-3.1181432183870563,0.04236503794313813,0.10972002163261854
M_99e03b0726a83587,CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,c1ncc2nc[nH]c2n1,0,-10.782383899305444,2.07616159907674e-05,0.00421400785039699
M_27e78ff3db3ffaae,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C,O=C1C=CC2OC2CCOC(=O)CCCC(OC2CCCCO2)CCC1,0,-8.508249516228945,0.0002017560441544859,0.01137696788775369
M_3064cefb49452f10,CC(=O)OCCC1CCCCC1,C1CCCCC1,0,-3.7777570838295036,0.022362421607282232,0.0844187538193231
M_92623ccd36bc322b,C1CCOC1,C1CCOC1,0,-5.032029598067398,0.006483246106455043,0.050425049810637626
M_27b4bd7a9647c7d2,CC1=CCC(C(C)(C)O)CC1,C1=CCCCC1,0,-0.1578237603163548,0.460625754933542,0.31187801955433764
M_ba988f58ecb80994,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,c1ccc(CC2=NCCN2)cc1,0,-4.616271359438816,0.009792755713782153,0.059938089255471574
M_b44a14a9a92d6e73,O=C(O)c1ccc(CO)o1,c1ccoc1,0,-3.6385367889129334,0.02561728624325036,0.08927445021474342
M_f26660e592c94b1d,CN1CC(O)c2cc(N=NC(N)=O)c(O)cc21,c1ccc2c(c1)CCN2,0,-1.1541800200179182,0.23972641374774709,0.2262421672171033
M_8a0063841f2d259f,N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1,c1ccc(OCCCOc2ccccc2)cc1,0,0.2549873904712592,0.563403684573137,0.3521145036542077
M_1cc477c64854dbea,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,c1ccc(C[SH+]c2nc3ccccc3[nH]2)nc1,0,-4.128974901219979,0.015844290656980724,0.07321841837603502
M_ef641fb4f68038ae,CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1,O=c1[nH]cc(Cc2ccc(OCCc3ccccn3)cc2)s1,1,0.4613816088879803,0.6133418809503405,0.3730944349188485
M_1159732b94001fa5,OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,c1ccc(C(c2ccccc2)c2cncnc2)cc1,1,1.373402381662177,0.7979293033527841,0.47059280882132215
M_fc02cb4137b2d4f0,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,O=C(NC1C(=O)N2CCSC12)c1conc1-c1ccccc1,0,-0.9949981096396057,0.2699259885443847,0.2387347843043685
M_c57dc96081d76b12,CCC[N+]1(C)CCCCC1,C1CC[NH2+]CC1,0,-4.923571155122401,0.007220594818723482,0.05275919281453262
M_04dc25ee088f919d,CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,O=C(Nc1ccccc1)C1CCCCC1,1,0.9290163970219893,0.716875691172357,0.42232142562074204
M_6b60f40c7c9acf5f,OC1CCCCCCCCCCC1,C1CCCCCCCCCCC1,1,-2.0772856914346898,0.11132421317140509,0.1630470664593592
M_a151eb01544a8354,Cc1ccc(S(=O)(=O)NC(=O)NC(C)Cc2ccccc2)cc1,O=C(NCCc1ccccc1)NS(=O)(=O)c1ccccc1,0,-3.5841022102942075,0.027011693210754743,0.09124060163761741
M_1af0251587cc94d7,C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,-2.740597078143119,0.060619893706617814,0.12702523663468526
M_cab44470ea1d730d,O=C(C=Cc1ccccc1)OCc1ccccc1,O=C(C=Cc1ccccc1)OCc1ccccc1,0,-3.005234449067374,0.04718995767006033,0.11466661623152105
M_22d2601d6b3f4367,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,c1ccc(Cc2ccccn2)cc1,0,-5.383219351983255,0.004572012276637515,0.043520992529518285
M_67cb23ef6c9d9356,CCCCCCCCCCCC(=O)OCC(O)C1OCC(OCCO)C1OCCO,C1CCOC1,0,-6.4744462256902695,0.0015399776274345538,0.027383526896061786
M_cd7159d52b0abe7c,O=C(O)c1ccc(OCCn2ccnc2)cc1,c1ccc(OCCn2ccnc2)cc1,0,-2.1210384696341995,0.1070687470458039,0.16043758184956203
M_7b589bcf7f2f1d7b,CN=C(NCC1CCOC1)N[N+](=O)[O-],C1CCOC1,0,-5.228658049188303,0.005332130265914228,0.04644077809105977
M_5198b8add8d628d5,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,c1ccc(-c2cn3ccccc3n2)cc1,0,-2.682343270903243,0.0640233139322323,0.12989415863739318
M_e82c437a2820d1f1,Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,c1ccc(CON=C(Cn2ccnc2)c2ccccc2)cc1,0,0.3470464168022489,0.5859011599236433,0.36140745052406836
M_660af18117987f30,N=c1[nH]c(O)c(-c2ccccc2)o1,N=c1[nH]cc(-c2ccccc2)o1,0,3.0658133559328062,0.9554603454637739,0.6517476597174411
M_af41550b829a0e4d,CC1=CC(=O)CC(C)(C)C1=O,O=C1C=CC(=O)CC1,0,0.39021024883539734,0.5963333113988816,0.36580112710324636
M_0dd6d8b12ffb9345,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,c1ccc(Cn2ncc3ccccc32)cc1,0,-1.991661278465755,0.12008121811134584,0.1682525696807973
M_68b456c6708e761b,CC1=CC(C)C(C=O)C(C)C1,C1=CCCCC1,0,-4.794846531854981,0.008204399268364344,0.05566186097448593
M_4de082dd2427fdea,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1,0,-6.212551410413629,0.0020001091549070493,0.03062484212325067
M_fa80273b2232b0cf,Cc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1,c1ccc(Cc2ccccc2)cc1,1,-1.5277614396642134,0.17832145000306207,0.19877119559543655
M_21bc051ab1c6f04a,CN(CC=Cc1ccccc1)Cc1cccc2ccccc12,C(=Cc1ccccc1)CNCc1cccc2ccccc12,0,0.4428905211295673,0.608947568130023,0.37119384369178565
M_5da7125d2451b1b2,O=NN1CCN(N=O)CC1,C1CNCCN1,0,-6.1735210227064545,0.0020795521102066066,0.0311386820345792
M_6f8ed4623af581be,CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1,0,0.23801567077521613,0.5592245847336869,0.3504131969683531
M_c87b7a7a34ed4cbe,C1COC1,C1COC1,0,-4.649995371308861,0.00947108700538353,0.05910762591905846
M_ccf5936ede7021bb,O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,O=C1C(CCCc2ccccc2)C(c2ccccc2)N1c1ccccc1,1,-1.39651880755396,0.19836910527696144,0.20812605667791936
M_48d869a96ab97734,O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(C(c2ccccc2)c2ccccc2)cc1,0,-1.615338246080792,0.16584878684315119,0.1927067524408674
M_90642a0cdb70ba58,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1,O=C(CSc1ccncc1)NC1C(=O)N2C=CCSC12,0,-7.730338883701005,0.00043910232632968883,0.015945293564380847
M_35daa53e9466f47f,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1,O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12,0,-1.0841531703606688,0.2527208726341197,0.23168020703279915
M_8c2555ede47f3b4e,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,O=C(Nc1ccc2[nH]cc(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4)cc3)c2c1)OC1CCCC1,1,1.3205681257423647,0.789276212311727,0.46480665076638616
M_80c2825700926437,CC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO,C1=COCCC1,0,-13.178244675895272,1.8912991819292567e-06,0.0014728796219659166
M_aa9a47a2b6a82217,O=C1c2ccccc2CN2C(=O)c3ccccc3CN12,O=C1c2ccccc2CN2C(=O)c3ccccc3CN12,0,-3.6255794693155745,0.025942710167017304,0.08973896812408587
M_a07a0a1d2ddb0d32,O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1,C(=NOc1ccccc1)c1ccccc1,1,2.0385572748313017,0.8847862788689883,0.5435985512517657
M_f6efc1f8e3b49aa5,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,c1ccc(Cc2ccccc2)cc1,1,-1.6997841042458086,0.15449346441332357,0.18699349816332927
M_c905362868671a35,O=c1ccc(=Nc2ccc(CCO)cc2)c2c(O)c3c(=[N+]([O-])O)ccc(=O)c3c(O)c12,[N+]=c1ccc(=O)c2cc3c(=O)ccc(=Nc4ccccc4)c3cc12,1,5.355365562232885,0.9952994567310023,0.8367043609097738
M_56d0be54b7eb3b36,OCc1cc(O)c2c(O)c3c(O)cccc3c(C3OC(CO)C(O)C(O)C3O)c2c1,c1ccc2c(C3CCCCO3)c3ccccc3cc2c1,0,1.5142598279711175,0.8196916552996111,0.4860533138595083
M_c116d02c14d94113,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,-5.969489705249748,0.0025490310037360707,0.03396344497873695
M_f7ff2dab57638f8e,CC1(C)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,-2.7707640772155857,0.05892462917770549,0.1255609400773558
M_c38688c1718db3bb,CCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(OC(=O)CC)CCC12,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,-0.7947389137574361,0.3111520395615178,0.25511143910980405
M_9b79919e7604cc3b,FC(F)(F)c1ccccc1-n1ccnc1,c1ccc(-n2ccnc2)cc1,0,-1.2331123406776907,0.2256371575930623,0.22022160025148843
M_7aa2262c615f7be1,CC1=CC(=O)CCC1,O=C1C=CCCC1,0,-3.913835346013251,0.019573034148851032,0.07990557958910445
M_87c80162c658a457,C[N+]1(C)CCCCC1,C1CC[NH2+]CC1,0,-4.052308185089057,0.01708522798066588,0.0755401667252335
M_e3a60af5332b098c,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,O=C1NC(=O)C(c2cn(C3CCN(Cc4ccccn4)CC3)c3ccccc23)=C1c1c[nH]c2ccccc12,0,-6.142753318179889,0.002144390296691757,0.03154961491533361
M_ade9686cfdc757b0,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,O=C1CN=C(c2ccccc2)c2ccccc2N1CC1CC1,1,-4.199998453702353,0.014774054200826892,0.07112638577658377
M_bd3382aeb7faf36e,CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CC(=O)C21,0,-1.9477697994091745,0.12479674254654674,0.1709719278433119
M_c11ee9f9d3308344,CC1=CCCC(C)(C)C12CCC(C)O2,C1=CC2(CCC1)CCCO2,0,-3.7241818616095834,0.023564166185904723,0.0862582968343574
M_538e5865a240430c,Cc1cccc(Nc2ccccc2)c1,c1ccc(Nc2ccccc2)cc1,1,-4.273740345856801,0.013738216488325232,0.06901280170786771
M_182bf4ca3503c6b5,CC(C)(C)C1CCCCC1O,C1CCCCC1,0,-3.0836267399135857,0.04378771103646308,0.11121201772350364
M_ea85a7134058aafc,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,c1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0,-4.001942909965139,0.017951925033121725,0.07710201426303663
M_f3113ed5246a99f4,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O,O=C(CNCCCc1ccccc1)N1CCCC1,0,-5.894116176100072,0.002748038218117161,0.035068293753912114
M_4bc1c721a0000f5d,CCSC(=O)N(CC)C1CCCCC1,C1CCCCC1,0,-3.8429836932194643,0.020979974841657048,0.08222726652705752
M_a0df7a606a7fe12b,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,O=C(NCCCNc1ncc2ccccc2n1)C1CCCO1,0,-4.836131346755765,0.00787519201378546,0.05471490669146752
M_1718c0430977ec95,CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,O=C(CCc1ccccc1)NCC(=O)OCc1ccccc1,0,-3.2042617424373168,0.03900566048777108,0.10607382921763334
M_37378682c8dc89c5,O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1,O=C1NC(=O)C2(CCOc3ccccc32)N1,0,-4.424068414374247,0.011843423668943781,0.0648831757439867
M_716e53b4a2f4edbc,C1CCC2CCCCC2C1,C1CCC2CCCCC2C1,0,-1.9749172254728684,0.12186170831308121,0.16928587855941307
M_22b52a4048a44746,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,c1ccc(Nc2ccccc2)cc1,0,-4.601585826393287,0.009936189230830044,0.06030312870305479
M_5d90141af7617684,Cc1oc(C)c(O)c1O,c1ccoc1,0,0.5092437750048742,0.6246291809514801,0.3780320242699463
M_11935c1b0df1f26a,O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2ccccc2)c2ccccc2N1,0,-2.3536987686666557,0.08677222330188564,0.14712586139803757
M_101ea8b413374a15,O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,c1ccc(-c2nccs2)cc1,0,-2.0736000988703465,0.11168935567210737,0.16326843424149667
M_fba3cd5cdab0a401,Cc1cccc(C)c1NC(=O)CN1CCCC1,O=C(CN1CCCC1)Nc1ccccc1,0,-4.846194720848972,0.0077969532600655434,0.05448639313491095
M_310ba29c3c361c21,CC(=O)CCC1=C(C)CCCC1(C)C,C1=CCCCC1,0,-3.2583521213011744,0.03702792266250241,0.10383864322500957
M_f0eb5aad49ab5b12,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,c1ccc(Nc2ccccn2)cc1,1,-6.214638731399351,0.001995946963339096,0.030597594811661823
M_1a1aa950e6b22cef,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,c1ccc(Nc2ccncn2)cc1,0,-4.4525963563153415,0.011514164315610247,0.0641259008301629
M_24714333ccaf0181,CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,c1cnc2ccnn2c1,0,-1.9541625128545983,0.12410018740881708,0.17057369857283508
M_c11c718055e384da,COC(=O)Nc1nc2ccccc2[nH]1,c1ccc2[nH]cnc2c1,0,-2.494002705195508,0.07627968359300998,0.13954868096312187
M_ef9f006162322234,Cn1c(N)nc2c3cccnc3ccc21,c1cnc2ccc3[nH]cnc3c2c1,0,-1.2671506293935337,0.21974540751297963,0.2176610634711397
M_a80f38f85238da6c,CN1CCc2cc3c(cc2C1O)OCO3,c1c2c(cc3c1OCO3)CNCC2,0,-4.568805032821496,0.01026390431372954,0.061125480791034505
M_716710b501e73b9d,CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C,c1ccc(Cc2ccccc2)cc1,1,4.31677998641958,0.9868329072286786,0.7644138613313435
M_d3a7ea8ad0ca9479,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321,O=C1CC2OCC3CC(=O)C4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1,0,-2.897486367005831,0.05227796090012976,0.11956701941758574
M_f6c60418c6e09493,CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,c1ccc(Cc2ccccc2)cc1,1,-3.7493508053771025,0.02299194846071409,0.0853896248283008
M_f76db574f8f50320,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,c1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4,1,-3.7572345904715756,0.022815516890549593,0.08511916212451752
