path: root/models/mutagenicity-mp2d/crossvalidation/3/test-prediction.csv

Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC,,1,0.0,0.6785714285714285,0.6785714285714286,3
CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)CO)CC,,1,0.18659543823097915,0.3617916585432144,0.5483870967741935,7
O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2,,1,0.3589037525329387,0.6410962474670613,1.0,12
Cc1ccc(cc1)/N=N/NCc1ccc(cc1)[N+](=O)[O-],,1,0.28776978417266186,0.33723021582733814,0.625,2
OCNC(=O)C=C,,0,0.2872975277067349,0.15714691673770959,0.4444444444444444,6
C=CCc1ccccc1OC[C@@H](CNC(C)C)O,,0,1.0,0.0,1.0,6
Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F,,1,0.11539706623443863,0.7027847519473795,0.8181818181818182,24
c1ccc2c(c1)cnc1c2cccc1,,1,0.13443820234890277,0.5019254340147336,0.6363636363636364,10
OC(=O)c1cccc(c1C)[N+](=O)[O-],,1,0.0,0.6,0.6,4
CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O,,0,0.8980863492403085,0.10191365075969146,1.0,10
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,,0,0.29425347843621213,0.05574652156378783,0.35,11
Cc1ccc2c(c1)cccn2,,1,0.0,0.75,0.75,4
CN=NO,,1,0.0,1.0,1.0,2
O1C(C1c1ccccc1)c1ccccc1,,1,0.22781458962593992,0.34361398180263153,0.5714285714285714,94
Ic1cccc(c1)[N+](=O)[O-],,0,0.3061665985206111,0.29383340147938886,0.6,4
C=CCN=C=S,,,,,0.2222222222222222,1
Oc1c(cc(cc1[N+](=O)[O-])c1ccccc1)[N+](=O)[O-],,1,0.34264301331911984,0.4073569866808801,0.75,14
COc1cc2-c3c4OCOc4cc4c3[C@@H](Cc2cc1OC)N(C)CC4,,1,0.2235393734123624,0.7764606265876377,1.0,5
Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,,0,0.8947368421052632,0.0,0.8947368421052632,10
ClCC[N+](C)(C)C,,1,0.09,0.16,0.25,3
NC(=O)C1CO1,,1,0.29975227085053674,0.7002477291494633,1.0,9
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O,,1,0.08998042221635644,0.6243052920693579,0.7142857142857143,9
NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.051140624528983256,0.41944761076513437,0.47058823529411764,59
O=NN(CC(=O)COC(=O)C)C,,1,0.022123583250985426,0.4064478453204431,0.42857142857142855,15
Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,,0,0.555424004784678,0.4445759952153221,1.0,28
OC(=O)[C@@H]1CC(N(C1(C)C)O)(C)C,,0,0.7669211632495496,0.23307883675045038,1.0,6
Oc1ccc(c(c1)C)Cl,,0,0.40916223268786367,0.0908377673121364,0.5,81
CCSCCOP(=S)(OC)OC,,1,0.3225806451612903,0.34408602150537637,0.6666666666666666,2
N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,,1,0.0,1.0,1.0,3
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)C)C)C,,0,0.5333333333333333,0.0,0.5333333333333333,35
OC(C(=O)O)Cn1cncn1,,0,0.38461538461538464,0.0,0.38461538461538464,30
COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1,,1,0.3236514522821577,0.5334914048606993,0.8571428571428571,2
O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C,,1,0.0,0.5294117647058824,0.5294117647058824,2
Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,,1,0.09571304842249644,0.40428695157750355,0.5,102
[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4,,1,0.0,0.8571428571428571,0.8571428571428571,6
O=C1C=CC(=[N+]=[N-])C=C1,,0,0.30929772139832445,0.11927370717310408,0.42857142857142855,8
N#CCc1ccccc1,,0,0.3761651890512114,0.17939036650434423,0.5555555555555556,26
OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C,,1,0.0,0.8181818181818182,0.8181818181818182,2
Clc1cccc(n1)Cl,,0,0.3356997971602434,0.1643002028397566,0.5,9
c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4,,1,0.0,1.0,1.0,20
O=c1oc2cccc3c2c2c1cccc2cc3,,1,0.0,0.8461538461538461,0.8461538461538461,3
CCCCCCCCCCCCO,,0,0.9260780287474332,0.07392197125256673,1.0,8
[O-][n+]1cccc(c1)C1CCC(=O)N1C,,0,0.5882352941176471,0.0,0.5882352941176471,2
COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO,,1,0.11143562508594893,0.6885643749140512,0.8,12
CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1,,1,0.11543747136967475,0.48456252863032523,0.6,5
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N,,0,0.5837221358216692,0.41627786417833074,1.0,11
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N,,0,0.16260546461181455,0.08739453538818544,0.25,17
S=c1ssc(c1C)c1cnccn1,,,,,,0
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C,,1,0.0,1.0,1.0,6
BrCC(=O)N(Cc1ccccc1)C,,1,0.22253115996799386,0.27746884003200617,0.5,27
OCc1nc(Nc2ccccc2)nc(c1)C1CC1,,0,0.6666666666666666,0.0,0.6666666666666666,3
CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,,0,0.5263157894736842,0.0,0.5263157894736842,6
O=C[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CCOC(=O)C,,1,0.08975870164311976,0.3269079650235469,0.4166666666666667,44
CC(=O)/C=C/c1ccco1,,0,0.2995586399083956,0.16197982163006594,0.46153846153846156,13
Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],,1,0.2936653210649321,0.49204896464935366,0.7857142857142857,3
Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,,1,0.0,0.7777777777777778,0.7777777777777778,3
OCc1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.3921197902290919,0.5078802097709081,0.9,15
[O-][N+](=O)c1ccc(c(c1)N)O,,1,0.25567872916591156,0.4943212708340884,0.75,15
ClCC(C(Br)(C)C)Br,,1,0.13709423258745662,0.2379057674125433,0.375,8
O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1,,0,0.5454545454545454,0.0,0.5454545454545454,2
O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C,,,,,1.0,1
O=C1c2ccccc2CN2N1Cc1ccccc1C2=O,,0,0.2553830875885845,0.12923229702680009,0.38461538461538464,20
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,,0,0.9741719500086843,0.02582804999131573,1.0,28
Oc1ccc2c(c1)cccc2O,,1,0.18222451435447823,0.6177754856455218,0.8,32
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,,1,0.0,0.8888888888888887,0.8888888888888888,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C,,0,0.6428571428571429,0.0,0.6428571428571429,5
CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,,1,0.22304832713754646,0.5269516728624535,0.75,3
C[C@@H]1CC[C@H](CC1)C(C)C,,0,0.4780064468137862,0.12199355318621372,0.6,8
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.04359454595825018,0.9564054540417499,1.0,82
c1ccc(cc1)CNc1ncnc2c1[nH]cn2,,0,0.717948717948718,0.2820512820512821,1.0,3
COP(=S)(SCC(=O)NCC=O)OC,,0,0.29654782116581774,0.27488075026275366,0.5714285714285714,5
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,,0,0.4347826086956521,0.0,0.43478260869565216,2
COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C,,0,0.578125,0.42187499999999994,1.0,2
[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3,,1,0.0,1.0,1.0,8
OCC1OC(C(C1O)O)n1ccc(nc1=O)N,,0,0.9375,0.0,0.9375,4
Nc1nc2c(s1)cc(cc2)[N+](=O)[O-],,1,0.07448561901803787,0.39218104764862877,0.4666666666666667,400
COc1cc(ccc1OC)C[C@H]1CO1,,1,0.0,1.0,1.0,8
Cc1cc(ccc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,0,0.5853658536585366,0.4146341463414634,1.0,2
CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,,0,0.2857142857142857,0.0,0.2857142857142857,6
COc1ccc(cc1)Nc1ccc(cc1)OC,,0,0.28973843058350096,0.28169014084507044,0.5714285714285714,2
Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,,1,0.0,0.5789473684210527,0.5789473684210527,3
NC(C(=O)O)CCCCNCC(C(=O)O)N,,0,0.65,0.35000000000000003,1.0,2
C=CC(=O)OC[C@H]1CO1,,0,0.3097291164482015,0.1902708835517985,0.5,43
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,,1,0.0,0.6875,0.6875,3
OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O,,0,0.4173913043478262,0.3826086956521739,0.8,2
Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C,,0,0.45816482440523226,0.15053082776868087,0.6086956521739131,21
BrC=C,,,,,0.25,1
[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.6666666666666666,0.6666666666666666,14
O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1,,1,0.0,0.8181818181818182,0.8181818181818182,8
CCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,7
CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],,0,0.29727483884875383,0.22904095062493035,0.5263157894736842,35
c1ccc2c(c1)c(OCC1CO1)ccc2,,1,0.0,1.0,1.0,8
BrCC(C)(C)C,,1,0.0,0.2857142857142857,0.2857142857142857,2
S=C=S,,,,,,0
Cc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,,1,0.10028273019546559,0.7178990879863526,0.8181818181818182,51
CC(=O)N(c1ccc(c(c1)Cl)Cl)O,,0,0.7499999999999999,0.0,0.75,2
COC(=O)[C@]12C[C@]2(C=O)C(=C[C@H]2[C@H]1CC(C2)(C)C)C=O,,1,0.07376859961040781,0.40449226995480964,0.4782608695652174,10
CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.05725247614140373,0.6570332381443106,0.7142857142857143,13
Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.10710421925712227,0.739049626896724,0.8461538461538461,8
CCCCN(CCCO)N=O,,1,0.0,0.8181818181818182,0.8181818181818182,11
[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3,,1,0.25378455137943867,0.5154462178513307,0.7692307692307693,14
OC(=O)C1OC(Nc2nc3c(n2C)ccc2c3nc(C)cn2)C(C(C1O)O)O,,1,0.07772463290590102,0.402275367094099,0.48,32
Nc1cccc(c1C)N,,1,0.10087255181870959,0.7562703053241473,0.8571428571428571,8
O=NN(C(=N)N[N+](=O)[O-])C,,1,0.0,0.5714285714285714,0.5714285714285714,2
OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,,1,0.07722108116100648,0.9227789188389935,1.0,20
c1ccc2c(c1)[nH]nn2,,0,0.36918990703851257,0.07525453740593183,0.4444444444444444,9
Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C,,1,0.0,0.7222222222222222,0.7222222222222222,2
O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,,0,0.4529343492163752,0.41373231745029154,0.8666666666666667,9
Fc1ccc2c(c1)sc(n2)C(=O)C,,1,0.13890763789519156,0.2985923621048084,0.4375,4
Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.18151151133695878,0.2984884886630412,0.48,79
CN=C=S,,,,,0.2857142857142857,1
Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.0,0.7692307692307693,0.7692307692307693,12
OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C,,0,0.59375,0.0,0.59375,4
[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2,,1,0.02470056752494432,0.8214532786289017,0.8461538461538461,30
[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3,,1,0.0,0.75,0.75,5
BrCc1cccc(c1)[N+](=O)[O-],,0,0.43813178268366065,0.38005003549815747,0.8181818181818182,11
CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,,1,0.2915951972555746,0.7084048027444254,1.0,7
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,,0,0.6,0.0,0.6,3
[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],,1,0.0,0.8461538461538461,0.8461538461538461,11
ON1C(=O)CCC1=O,,,,,0.25,1
CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C,,0,0.42105263157894735,0.0,0.42105263157894735,6
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],,1,0.02192499726405849,0.8947416694026081,0.9166666666666666,79
Fc1ccc2c(c1F)cccn2,,1,0.0,0.6923076923076923,0.6923076923076923,3
O[C@H]([C@H](C(=O)O)O)C(=O)O.CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,,1,0.0,0.84,0.84,4
CCCCOC[C@H]1CO1,,0,0.6218049034950445,0.26708398539384454,0.8888888888888888,4
CCCCCC[N+](=O)[O-],,0,0.7235869894948289,0.15141301050517103,0.875,93
CCOC(=O)[C@@H]1O[C@H]1c1ccccc1,,0,0.42527314013910644,0.19011147524550903,0.6153846153846154,50
NC(C(S)(C)C)C(=O)O,,0,0.20359752253087562,0.09640247746912436,0.3,34
OC1COC(C(C1O)O)Nc1ccc(cc1)C(=O)O,,1,0.1896964856230032,0.39853880849464396,0.5882352941176471,3
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,,0,0.49678018694103426,0.08655314639229914,0.5833333333333334,29
CC(=O)/C=C\c1ccccc1,,0,0.5185185185185186,0.48148148148148157,1.0,3
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O,,0,0.510252260053408,0.48974773994659204,1.0,29
OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,,1,0.0,0.65,0.65,4
OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C,,1,0.0,0.8,0.8,2
O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O,,1,0.17180256340332695,0.6176711208071994,0.7894736842105263,4
COc1ccc(cc1)/C(=C\C(=O)O)/Br.[Na+],,0,0.4925622738249151,0.4241043928417515,0.9166666666666666,64
Cc1ccc(c(c1)N)[N+](=O)[O-],,1,0.20696923404173034,0.7930307659582697,1.0,14
CCCCNc1snc2c1cccc2,,0,0.9285714285714287,0.0,0.9285714285714286,5
O=c1ccc(c[nH]1)C(F)(F)F,,0,0.3961212831504912,0.0654171783879703,0.46153846153846156,12
Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N,,1,0.11162868053607264,0.3883713194639274,0.5,182
[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,,1,0.004801273498641049,0.35234158364421614,0.35714285714285715,61
OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1,,0,0.2235235414409379,0.1514764585590621,0.375,10
O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-],,1,0.0786022980943038,0.38806436857236287,0.4666666666666667,481
CCl,,,,,,0
OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O,,0,0.7378256896897881,0.26217431031021193,1.0,18
[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-],,1,0.08915030914036262,0.21084969085963734,0.3,6
O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C,,1,0.41199700618907176,0.4768918826998171,0.8888888888888888,7
CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,,1,0.0,0.8095238095238095,0.8095238095238095,13
Clc1ccc2c(c1)cccc2,,1,0.345679012345679,0.529320987654321,0.875,2
CNC(=O)CC(C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)N,,0,0.41935483870967744,0.0,0.41935483870967744,8
CSCNc1ccccc1C(=O)C,,1,0.1886061739595768,0.2729322875788848,0.46153846153846156,15
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.Cl,,0,0.9666666666666667,0.0,0.9666666666666667,2
COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,,1,0.0924725248802275,0.613409828060949,0.7058823529411765,6
O=CCCCC=O,,0,0.5,0.0,0.5,7
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,,1,0.144037412314887,0.6559625876851131,0.8,5
Br/C=C/c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.7363863077343537,0.2636136922656464,1.0,17
N#CSCSC#N,,,,,,0
S(Cc1ccccc1)SCc1ccccc1,,0,0.3006820542363473,0.12788937433508119,0.42857142857142855,46
ClC1OC1CBr,,1,0.0,1.0,1.0,5
Cn1c(N)nc2c1cc1ccccc1n2,,1,0.1908433734939759,0.45621545003543584,0.6470588235294118,3
OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1,,0,0.8772854044003718,0.12271459559962813,1.0,4
OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C,,0,0.9408654321607214,0.05913456783927876,1.0,31
OC(=O)c1ccc(cc1N)[N+](=O)[O-],,1,0.11614310094178625,0.653087668288983,0.7692307692307693,6
CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C,,1,0.0,1.0,1.0,12
C[C@@]1(CO1)C=C,,1,0.048723897911832945,0.25127610208816703,0.3,6
O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1,,0,0.591891891891892,0.40810810810810816,1.0,14
C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1,,1,0.18414322250639387,0.3783567774936061,0.5625,3
[O-][N+](=O)c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])[N+](=O)[O-],,1,0.016201481503746968,0.783798518496253,0.8,42
C[C@H](CCl)O,,0,0.2781431334622824,0.2218568665377176,0.5,18
CC(c1ccccc1)Cl,,0,0.2382478632478633,0.13675213675213674,0.375,21
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-],,1,0.10704503667015139,0.5120025823774675,0.6190476190476191,196
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3,,1,0.0,0.6551724137931034,0.6551724137931034,6
CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O,,0,0.7368421052631579,0.0,0.7368421052631579,5
COS(=O)(=O)C(F)(F)F,,,,,0.375,1
CCNc1nc(NC(C)C)[nH]c(=O)n1,,0,0.5714285714285714,0.0,0.5714285714285714,2
CCOc1ccc2c(c1)sc(n2)N,,1,0.1862796522206977,0.2803870144459689,0.4666666666666667,26
Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1,,1,0.05533657394003496,0.21739069878723777,0.2727272727272727,50
Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,,0,1.0,0.0,1.0,2
Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O,,0,0.26051535129124775,0.03360229576757578,0.29411764705882354,16
CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1,,0,0.7857142857142857,0.0,0.7857142857142857,13
COC(=O)c1cc2c([nH]1)c1ncccc1cc2,,1,0.13574394021647262,0.32579452132198894,0.46153846153846156,88
CCOC(=O)CBr,,0,0.3299326748575727,0.11451176958687168,0.4444444444444444,37
CC(C(=O)O)N,,0,0.22770489351462148,0.14729510648537852,0.375,49
CC(C(=O)O)Cl,,0,0.3131443298969072,0.06185567010309278,0.375,4
CCC/C=C/C=O,,1,0.2696465537069692,0.39702011295969736,0.6666666666666666,15
CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C,,0,0.3,0.0,0.3,6
Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1,,1,0.0,0.6363636363636364,0.6363636363636364,3
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,,1,0.0,1.0,1.0,10
[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-],,1,0.08016402377306585,0.8198359762269342,0.9,22
CC(Oc1ccc(cc1)Nc1ccccc1)C,,1,0.20222804696134158,0.24221639748310284,0.4444444444444444,56
Cc1ccc(cc1)NN=NCc1ccccc1,,1,0.23975123349096608,0.4269154331757005,0.6666666666666666,119
CCn1c(N)nc2c1c(C)cc1c2cccn1,,1,0.19845360824742267,0.5383884970157352,0.7368421052631579,3
Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,,0,0.456456002251599,0.09354399774840108,0.55,39
ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.22178390286387623,0.7782160971361238,1.0,10
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,,1,0.05285253330844865,0.8804808000248847,0.9333333333333333,33
Clc1ccc(cc1)CC[C@@H]1OC1,,1,0.0,0.6363636363636364,0.6363636363636364,6
CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC,,0,0.41463414634146345,0.0,0.4146341463414634,4
Oc1cc(O)c2c(c1)oc(=O)cc2C,,0,0.625,0.0,0.625,2
OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C,,1,0.0,0.7368421052631579,0.7368421052631579,10
OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,,1,0.0,1.0,1.0,2
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,,1,0.11803730634378554,0.8194626936562145,0.9375,38
C[n+]1cccc(c1)OC(=O)N(C)C,,0,0.33333333333333326,0.0,0.3333333333333333,3
c1ccc(cc1)c1ccc(cc1)C[C@H]1CO1,,1,0.0,1.0,1.0,9
OCCN(c1ccc2c(c1)cccc2)CCO,,1,0.12820856004903525,0.41025297841250313,0.5384615384615384,216
OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O,,0,0.36363636363636365,0.0,0.36363636363636365,3
CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,,1,0.09576803694450753,0.9042319630554925,1.0,9
CN(CCNS(=O)(=O)c1cccc2c1nccc2)C,,1,0.21873822427550105,0.3368173312800546,0.5555555555555556,84
Cn1c(N)nc2c1cc1ccccc1c2,,1,0.3050847457627119,0.3615819209039548,0.6666666666666666,2
OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCN=C(N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,,1,0.11105560262220979,0.8383114859853851,0.9493670886075949,9
c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1,,1,0.0,0.8,0.8,7
Cc1ccccc1c1ccccc1,,1,0.2285299532207383,0.7714700467792617,1.0,38
[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-],,1,0.0,0.75,0.75,8
OC(=O)c1occc(=O)c1O,,,,,0.35714285714285715,1
O=C(C(=C)C)OCCCCOC(=O)C(=C)C,,0,0.888888888888889,0.0,0.8888888888888888,14
Cc1nc2c(nc1C)ccc(c2C)N,,1,0.0,0.6428571428571429,0.6428571428571429,3
CNC(=O)c1ccccc1,,1,0.18569301064556637,0.2587514337988781,0.4444444444444444,48
Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,,0,0.26609211783839976,0.04969735584581077,0.3157894736842105,6
COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O,,1,0.07376859961040781,0.40449226995480964,0.4782608695652174,10
COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br,,1,0.0,0.55,0.55,2
Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,,1,0.023686373259942342,0.7763136267400577,0.8,32
CC(C=O)CC,,0,1.0,0.0,1.0,8
c1ccc2c(c1)C1=C3OC3=C3C1C(=c1ccccc1=C3)C2,,,,,,0
FC(n1c(C)n[nH]c1=O)F,,0,0.2727272727272727,0.0,0.2727272727272727,7
OCN=N,,,,,,0
O=C/C=C/C=C/C=C/C=C/[C@@H](CC)O,,1,0.1286883460752738,0.2879783205913929,0.4166666666666667,12
C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O,,1,0.10382801600524015,0.47950531732809315,0.5833333333333334,387
c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2,,1,0.23687508703523186,0.7631249129647681,1.0,24
O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1,,0,0.32754010695187163,0.30882352941176466,0.6363636363636364,2
Oc1ccc2c(c1)nccc2,,0,0.5342465753424658,0.21575342465753425,0.75,3
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,,,,,,0
O=C(Nc1ccccc1)CC(=O)C,,0,0.6923076923076923,0.0,0.6923076923076923,3
O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,,0,0.27499482294470906,0.17500517705529098,0.45,10
CCCCC#N,,0,0.6116662165811504,0.05500045008551624,0.6666666666666666,23
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,,1,0.2160493827160494,0.4506172839506173,0.6666666666666666,7
OC1C(O)C(O)COC1N(c1ccc(cc1)C)N=O,,1,0.0,0.631578947368421,0.631578947368421,4
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,,1,0.24038574958484327,0.7596142504151567,1.0,8
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,,1,0.0,0.8333333333333333,0.8333333333333334,4
O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1,,1,0.09961381118624849,0.2185680069955697,0.3181818181818182,72
CC/N=[N+](/CC)\[O-],,0,1.0,0.0,1.0,3
C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,,0,0.6363636363636364,0.36363636363636365,1.0,2
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,,1,0.1630208701303595,0.3969791298696405,0.56,80
O=C1c2ccccc2-c2c1ccc1c2cccc1,,0,0.5528688854133832,0.35622202367752587,0.9090909090909091,14
Clc1ccc2c(c1)c1ccccc1o2,,0,0.5748898678414097,0.24329195034040854,0.8181818181818182,4
NC(=N)S(=O)O,,,,,,0
c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3,,1,0.09129541599711928,0.45415912945742615,0.5454545454545454,376
COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,,1,0.04912880458756065,0.19087119541243933,0.24,5
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+],,1,0.0,0.9473684210526315,0.9473684210526315,2
CN([N+](=O)[O-])C,,1,0.0782851817334576,0.28535118190290604,0.36363636363636365,4
CN1C=CN(C1/C=N/O)CCOCC#C,,0,0.4444444444444444,0.0,0.4444444444444444,7
CC1(OC1)c1ccc(cc1)Br,,0,0.30004850603949057,0.29995149396050946,0.6,29
O[C@@H]1OC(=O)C(=C1Cl)Cl,,1,0.0,1.0,1.0,2
CCN(c1ccc(cc1)N=Nc1cccnc1)CC,,0,0.6875,0.0,0.6875,4
CCC(C)C,,0,0.39490983437098104,0.005090165629018902,0.4,69
Cc1ccc(c2c1ccc1c2cccc1)C,,1,0.20155933678931956,0.6984406632106804,0.9,47
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,,0,0.5454545454545454,0.0,0.5454545454545454,3
C[C@H](C(=O)NCC(=O)O)S,,1,0.10650720333602667,0.2506356538068304,0.35714285714285715,11
COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,,1,0.3605118017608292,0.37861863302177945,0.7391304347826086,62
Brc1ccccc1c1ccccc1,,1,0.34653465346534656,0.4312431243124313,0.7777777777777778,2
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,,1,0.07865694175686308,0.921343058243137,1.0,70
Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,,0,0.43333333333333335,0.0,0.43333333333333335,7
c1ccc(cc1)c1ccccc1c1ccccc1,,1,0.17436305732484075,0.8256369426751593,1.0,28
Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.028401337954185937,0.7715986620458141,0.8,28
CC1OC(C)OC(OC(O1)C)C,,,,,0.25,1
CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],,1,0.0,0.7058823529411764,0.7058823529411765,3
COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8947368421052632,0.8947368421052632,16
CC(COC(=O)C(=C)C)O,,0,0.2744868035190616,0.2709677419354839,0.5454545454545454,2
OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,,1,0.07586282401564623,0.8574705093176871,0.9333333333333333,22
OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F,,0,0.5428571428571428,0.0,0.5428571428571428,4
O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,,0,1.0,0.0,1.0,5
OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,,0,1.0,0.0,1.0,3
Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,,1,0.0,1.0,1.0,3
O=NN1CCCCCC1,,1,0.0,1.0,1.0,8
Cn1c(O)nc(nc1=O)NC(C)(C)C,,0,0.42857142857142855,0.0,0.42857142857142855,6
O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,,0,0.9068059870093194,0.09319401299068059,1.0,9
OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,,0,0.9090909090909091,0.0,0.9090909090909091,7
OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C,,0,0.5367070075862959,0.4632929924137043,1.0,61
C=CCN(CC=C)N=O,,1,0.0,0.3333333333333333,0.3333333333333333,3
OCCC(CCC=C(C)C)C,,0,1.0,0.0,1.0,9
CNc1ccc2c(c1C)ncc(n2)C,,1,0.15676872002950942,0.8432312799704906,1.0,5
COP(=O)(OC=C(Cl)Cl)OC,,0,0.14416775884665792,0.10583224115334207,0.25,5
O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3,,1,0.28571428571428575,0.3458646616541354,0.631578947368421,2
O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C.Cl,,0,0.9629629629629628,0.0,0.9629629629629629,7
CC1c2ccccc2-c2c1cc(C)c(c2)C,,1,0.1793283338767525,0.8206716661232475,1.0,10
ClC(Br)(Cl)Cl,,,,,,0
O=C(C(=C)C)OCCOCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,5
O=C1c2cc(ccc2OC21CC2)C(=O)C,,0,0.21898089116889713,0.13816196597395997,0.35714285714285715,18
CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O,,,,,0.6538461538461539,1
CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.36,0.36,48
OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,0,0.5382299819385913,0.27995183624322695,0.8181818181818182,5
c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,,1,0.12299196787148595,0.7103413654618475,0.8333333333333334,32
CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C,,0,0.5264003496545204,0.06183494446312659,0.5882352941176471,45
N[C@H](C(=O)O)CSCCCl,,1,0.42984352210393256,0.5701564778960674,1.0,41
CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)NC(=O)C,,1,0.16293653989989068,0.6832173062539555,0.8461538461538461,9
CNCCN(c1ccccn1)Cc1ccc(cc1)OC,,0,0.7142857142857143,0.0,0.7142857142857143,5
BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,4
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N@@]3[C@H]2[C@H](OC1=O)CC3,,1,0.0,1.0,1.0,4
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,1,0.1393672540222901,0.6606327459777099,0.8,11
CN(C(=N)N(C)C)C,,,,,,0
COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,,1,0.0,0.9000000000000001,0.9,2
Cc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.8333333333333334,0.8333333333333334,9
OCCc1cc(N)cc(c1N)[N+](=O)[O-],,1,0.24540465197316844,0.35459534802683157,0.6,5
NC(=O)Nc1ccc(cc1)Br,,0,0.5833333333333334,0.0,0.5833333333333334,2
CON(C(=O)Nc1ccc(cc1)Br)C,,1,0.2737642585551331,0.28873574144486697,0.5625,2
CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,,1,0.2962425226963135,0.37042414397035306,0.6666666666666666,7
COc1ccc2c(c1)sc(n2)N,,1,0.21248167506125548,0.2875183249387445,0.5,52
O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,,1,0.17394884462971538,0.5907570377232257,0.7647058823529411,5
CNC(=O)Nc1ccccc1,,0,0.6363636363636364,0.0,0.6363636363636364,5
CCCCN(CCC(=O)C)N=O,,1,0.0,0.5833333333333334,0.5833333333333334,6
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C,,0,1.0,0.0,1.0,5
c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,,1,0.17436305732484075,0.8256369426751593,1.0,28
CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C,,1,0.0,0.5384615384615384,0.5384615384615384,3
CC(=O)Nc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8461538461538461,0.8461538461538461,5
CNC(=O)Oc1cccc2c1cccc2,,1,0.2134146341463415,0.5558161350844277,0.7692307692307693,3
CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O,,0,0.38095238095238093,0.0,0.38095238095238093,4
OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C,,0,1.0,0.0,1.0,2
CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C,,0,0.4582023404502174,0.09179765954978258,0.55,15
[O-][N+](=O)c1ccc2c(c1)c1c(cc2)cccc1[N+](=O)[O-],,1,0.025361095272599932,0.8977158278043231,0.9230769230769231,74
CCc1cccc(c1N)CC,,0,0.4818840579710145,0.2958937198067633,0.7777777777777778,3
O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O,,0,0.4,0.0,0.4,6
CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,,0,0.3942777620310188,0.309425941672685,0.7037037037037037,20
ONc1ccc(c(c1)[N+](=O)[O-])C,,1,0.17490861214214823,0.4250913878578516,0.6,141
[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl,,1,0.08213210067939658,0.6237502522617799,0.7058823529411765,9
O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C,,0,0.8291499846058851,0.1708500153941149,1.0,38
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1,,0,1.0,0.0,1.0,2
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,,0,0.85,0.0,0.85,6
OCc1ccc2-c1cc(ccc2C)C(=C)C,,1,0.1544461785418323,0.45666493256927887,0.6111111111111112,60
O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C,,1,0.04885907048557783,0.39558537395886656,0.4444444444444444,12
O=C1CCc2c1cc(C)c1c2ccc2c1cccc2,,1,0.050139623677689475,0.6720825985445328,0.7222222222222222,12
c1ccc(cc1)Oc1ccc(cc1)/C=N/N1N=Nc2c(C1)[nH]c1c2cccc1,,1,0.07522770582309292,0.18283681030593932,0.25806451612903225,17
CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,3
COc1cc(CNC(=O)C(Br)C)ccc1OC,,1,0.0,1.0,1.0,9
SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,1.0,0.0,1.0,3
[O-][N+](=O)C1=Cc2c3c(O1)cccc3ccc2,,1,0.10876789735399962,0.2596531552775793,0.3684210526315789,50
CC(CO)Cl,,1,0.0,1.0,1.0,5
Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl,,0,0.2093281590146075,0.16567184098539245,0.375,38
O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C,,1,0.0,0.625,0.625,9
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O,,1,0.2255639097744361,0.6691729323308271,0.8947368421052632,3
CCO[C@@H]1O[C@H](OCC)C[C@H]2[C@@]1(C)C[C@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C,,0,0.35925465838509313,0.3074120082815735,0.6666666666666666,4
Nc1ncn[nH]1,,0,1.0,0.0,1.0,3
ClCC(Cl)Cl,,,,,,0
NCC[C@H](N)C,,0,1.0,0.0,1.0,10
Nc1ccccc1.Cl,,1,0.300123609394314,0.4998763906056861,0.8,8
O=NN1CCCC1,,1,0.0,0.8333333333333334,0.8333333333333334,12
NCCc1c[nH]c2c1cccc2,,0,0.9166666666666666,0.0,0.9166666666666666,3
COP1(=S)OCc2c(O1)cccc2,,1,0.10573760124558668,0.24720357522500158,0.35294117647058826,9
CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C,,1,0.0687648451231684,0.2841763313474199,0.35294117647058826,21
OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,,0,0.33349619065134245,0.3053926982375464,0.6388888888888888,33
Nc1ccccc1S(=O)(=O)O,,0,0.5350018021971134,0.10136183416652302,0.6363636363636364,6
Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl,,0,0.404436697103474,0.09556330289652601,0.5,29
OOC([C@@H]1CC[C@H](CC1)C)(C)C,,0,0.2693625664800831,0.09427379715628052,0.36363636363636365,8
COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1,,0,0.17126148705096073,0.09189640768588136,0.2631578947368421,3
NC(C(=O)O)CSC(C(Br)Br)(F)F,,0,0.5384615384615384,0.0,0.5384615384615384,2
Oc1ccc2c(c1)nc(n2C)N,,1,0.0,0.6666666666666666,0.6666666666666666,2
Oc1cc2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],,1,0.05497011972794744,0.9450298802720526,1.0,52
O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,,1,0.0,0.8636363636363636,0.8636363636363636,2
COC1(CCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1S[C@H]1C2,,0,0.6596891815209808,0.3403108184790192,1.0,23
CC12CCC(C2(C)C)CC1(C)O,,0,0.3034107147728394,0.0537321423700178,0.35714285714285715,25
CCCCC[C@](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O)(O)C,,0,1.0,0.0,1.0,15
C=Cc1ccccn1,,0,0.2350902482751266,0.18157641839154015,0.4166666666666667,19
C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C,,,,,,0
[O-][N+](=O)c1cnc(n1C)C,,1,0.0,0.5714285714285714,0.5714285714285714,2
OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C,,0,0.6834958217270195,0.3165041782729805,1.0,11
O=c1n(CC2CO2)sc2c1cccc2,,1,0.0,0.5789473684210527,0.5789473684210527,2
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.046282239228508354,0.7229485300022611,0.7692307692307693,15
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,,0,0.6363636363636364,0.0,0.6363636363636364,3
N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,,1,0.0,1.0,1.0,7
Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C,,1,0.0,0.7368421052631579,0.7368421052631579,6
Cl/C=C/CSCC(C(=O)O)N,,1,0.20739175006693417,0.2092749165997325,0.4166666666666667,25
CCCC(=O)OC1CCCCC1,,0,0.7272727272727273,0.0,0.7272727272727273,2
CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C,,1,0.09013354680752315,0.8510429237807122,0.9411764705882353,9
Brc1c(O)c(Br)c(c(c1Br)Br)Br,,0,0.4285714285714285,0.0,0.42857142857142855,10
O=Nc1n(C)cnc1c1ccccc1,,1,0.04976081703205276,0.45023918296794724,0.5,19
CCC(=O)C(=O)CC,,1,0.0,0.42857142857142855,0.42857142857142855,2
BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.10941260859169522,0.8905873914083047,1.0,16
CC/N=N/O.[K+],,1,0.0,0.8333333333333334,0.8333333333333334,4
CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2[C@@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC,,0,0.41463414634146345,0.0,0.4146341463414634,4
ON1CN(Cl)CN(C1)Cl,,,,,,0
O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1,,0,0.803891140356539,0.1961088596434609,1.0,21
BrCC(=C)Br,,,,,0.25,1
CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,,1,0.0,0.7407407407407407,0.7407407407407407,6
Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-],,1,0.038287601294481485,0.9617123987055185,1.0,48
O=CC(=O)O,,1,0.0,0.2222222222222222,0.2222222222222222,2
OCC(C(=O)NNCc1ccc(c(c1O)O)O)N,,1,0.12631919372168743,0.8148572768665479,0.9411764705882353,11
OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,,1,0.0797249884821207,0.14884644008930786,0.22857142857142856,3
CNCC(c1ccc(c(c1)O)O)O,,0,1.0,0.0,1.0,5
COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,,0,0.7619047619047619,0.0,0.7619047619047619,7
Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,,0,0.375,0.0,0.375,6
C1CCNC(=O)N1N=O,,1,0.0,0.5454545454545454,0.5454545454545454,23
OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C,,1,0.0,0.6956521739130435,0.6956521739130435,2
O(CC1OC1)CCOCC1OC1,,1,0.0,1.0,1.0,3
O=C=Nc1cccc2c1cccc2N=C=O,,1,0.12813179375194295,0.32641366079351164,0.45454545454545453,34
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,,1,0.036207621919152964,0.713792378080847,0.75,20
ONc1ccc(cc1)[N+](=O)[O-],,1,0.09619664096471028,0.4593589145908453,0.5555555555555556,544
NC(=O)c1ccccc1O,,1,0.27999999999999997,0.3033333333333334,0.5833333333333334,2
CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C,,1,0.21012581480640136,0.36130275662217,0.5714285714285714,136
C/C=C\C=C/C=O,,1,0.0,1.0,1.0,2
C1COC1=O,,0,0.3145588294060448,0.060441170593955214,0.375,28
CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,,1,0.0,0.9230769230769231,0.9230769230769231,8
Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1,,1,0.09659889928644594,0.9034011007135541,1.0,51
OS(=O)(=O)O.COc1cc2N(C)[C@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@@](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[N@@]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,,0,0.9464285714285714,0.0,0.9464285714285714,3
COP(=O)(SC)OC,,1,0.13561711425953335,0.19771621907379994,0.3333333333333333,7
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,,0,0.33199634730092287,0.10800365269907708,0.44,42
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,,0,0.9,0.0,0.9,4
COC(=O)c1ccccc1NC,,0,0.48110843042113005,0.13427618496348537,0.6153846153846154,71
CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC,,0,1.0,0.0,1.0,5
NNc1nnc(c2c1cccc2)NN,,1,0.0,0.7,0.7,2
OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,,1,0.28647822765469827,0.6510217723453018,0.9375,3
Oc1cc(Cl)c(cc1Cl)O,,0,0.7142857142857143,0.0,0.7142857142857143,2
CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C,,1,0.19642857142857142,0.37499999999999994,0.5714285714285714,3
Fc1cnc2c(c1)cccc2,,0,0.5326833877340663,0.21731661226593368,0.75,7
O=C1C=CC2=[N+](C(/C(=N/c3ccccc3)/C2=C1)(c1ccccc1)c1ccccc1)[O-],,,,,,0
SC[C@@H](C(=O)O)NC(=O)C(SC)(C)C,,0,1.0,0.0,1.0,4
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl,,0,0.5,0.0,0.5,22
CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC,,1,0.20170892281832192,0.7982910771816782,1.0,9
ONc1ccc(cc1)N=O,,1,0.03380676089364681,0.42073869365180777,0.45454545454545453,43
Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,,0,0.6666666666666666,0.0,0.6666666666666666,2
OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN[C@@H](c2ccccc2)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,,1,0.10151404939010321,0.77502916048644,0.8765432098765432,9
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,,1,0.0,0.6875,0.6875,3
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,,0,0.7538916605277363,0.24610833947226382,1.0,26
O=CNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],,1,0.05498638496411352,0.42120409122636265,0.47619047619047616,379
CNc1snc2c1cccc2,,0,0.6153846153846154,0.0,0.6153846153846154,6
CCCCCCCCC=C,,0,1.0,0.0,1.0,6
Clc1cc(ccc1/N=N/c1ccc(cc1)CCNCC[N+](C)(C)C)[N+](=O)[O-],,1,0.10381854542291044,0.4146999730956081,0.5185185185185185,103
COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C,,,,,,0
Cc1cc(nc(n1)N)C1CC1,,0,0.6666666666666666,0.0,0.6666666666666666,2
COC(=O)c1ccc(cc1)CN(N=O)C,,0,0.29386724086365795,0.2061327591363421,0.5,38
[O-][N+](=O)NC(=N)N(N=O)CCCC,,1,0.0,0.9285714285714286,0.9285714285714286,4
[O-][n+]1ccc(cc1)[N+](=O)[O-],,1,0.07465292751247816,0.3697915169319663,0.4444444444444444,327
CSc1cc(SC)c(c(c1N)C)N,,1,0.0,0.2727272727272727,0.2727272727272727,4
CC1(CO1)C=C,,1,0.048723897911832945,0.25127610208816703,0.3,6
Cc1ccc(c(c1O)C)C,,0,0.42677967422205415,0.19822032577794585,0.625,69
OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C,,,,,0.6666666666666666,1
O[C@@H]([C@H]1CO1)CO,,0,0.52,0.4800000000000001,1.0,5
O=Cc1ccc2c(c1)OCO2,,0,0.6363636363636364,0.0,0.6363636363636364,2
BrCc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.266384778012685,0.7336152219873151,1.0,10
O=C1CCCC2=C1C(C)(C)C(C2(C)C)C,,,,,1.0,1
N#N=NCCC(c1ccccc1)c1ccccc1,,1,0.04479882011337973,0.4167396414250819,0.46153846153846156,16
COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2,,0,0.5113944371894071,0.1552722294772595,0.6666666666666666,40
CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3,,1,0.0,0.8333333333333334,0.8333333333333334,3
Oc1cccc2c1c(O)c1c(c2)cccc1O,,1,0.16184899845916795,0.538151001540832,0.7,13
CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC,,1,0.0,0.9565217391304348,0.9565217391304348,9
COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-],,1,0.1345350133105522,0.2543538755783366,0.3888888888888889,29
O=C/C=C\c1ccccc1OC,,0,0.2808574501579313,0.2191425498420687,0.5,65
CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.7777777777777778,0.7777777777777778,8
Cc1cc(O)nc(n1)S,,0,0.5384615384615384,0.0,0.5384615384615384,2
c1ccc(cc1)Oc1ccccc1,,0,0.30731707317073176,0.2926829268292683,0.6,2
O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O,,1,0.0,0.5263157894736842,0.5263157894736842,2
O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C,,0,0.3164082580330735,0.2099075314406107,0.5263157894736842,9
CC(=O)Nc1snc2c1cc(Cl)cc2Cl,,1,0.3196650648028349,0.3273937587265769,0.6470588235294118,27
CC(=O)Nc1ccccc1,,1,0.32617508491289576,0.4516026928648819,0.7777777777777778,16
CC(=O)NNc1ccccc1,,1,0.12523762199627958,0.4580957113370537,0.5833333333333334,11
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-],,1,0.04778994911776006,0.8093529080250971,0.8571428571428571,16
C[n+]1cccc(c1)OC(=O)N(C)C.Br,,0,0.3076923076923077,0.0,0.3076923076923077,2
Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.08596281767013472,0.5504008186935015,0.6363636363636364,7
Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,1.0,0.0,1.0,10
Cn1sc(cc1=O)Cl.Cn1sccc1=O,,1,0.2094240837696335,0.5178486435030938,0.7272727272727273,2
OC1CCCc2c1cc1ccc3c4c1c2ccc4c(cc3)[N+](=O)[O-],,1,0.137427359824093,0.5994147454390649,0.7368421052631579,10
Br[C@H](CBr)COC(=O)C=C,,0,0.34471560350565394,0.1552843964943461,0.5,35
Nc1nc2c([nH]1)cccc2,,1,0.14558259997577463,0.35441740002422534,0.5,54
OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3,,0,1.0,0.0,1.0,3
[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.02068477397864494,0.8793152260213551,0.9,44
O[C@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.055746284570533856,0.9442537154294661,1.0,35
CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,,1,0.24085497864539754,0.34738031547224957,0.5882352941176471,16
CCN(c1cccc(c1)O)CC,,1,0.20908413998510794,0.390915860014892,0.6,3
CN(c1ccc(cc1)/N=N/S(=O)(=O)O)C.[Na+],,1,0.10769706245819473,0.3538413990802668,0.46153846153846156,53
CC1CCCC2(C1(O)CCCC2)C,,0,0.843480698540257,0.15651930145974302,1.0,25
Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.06698564593301436,0.9330143540669857,1.0,15
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,,0,0.23494848589093792,0.0983848474423954,0.3333333333333333,37
[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,,0,0.2962962962962963,0.0,0.2962962962962963,4
O=C1C=C(C)C(=O)c2c1cccc2,,1,0.3364454961107867,0.3558621961969055,0.6923076923076923,43
CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C,,,,,,0
ClCC1=C(Cl)C(=O)OC1O,,1,0.0,1.0,1.0,5
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,,0,0.8368883312421581,0.16311166875784192,1.0,8
Cc1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.16987611062857744,0.8301238893714226,1.0,34
COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,,0,0.88,0.0,0.88,3
ONc1ccc(cc1)Oc1ccccc1,,1,0.17149284518216698,0.4535071548178331,0.625,58
Clc1cc(Cl)c(c(c1)Cl)O,,0,0.4565081051537927,0.09904745040176283,0.5555555555555556,78
ClCCCC(=O)N(c1snc2c1cccc2)C,,0,0.4474792827249799,0.28936282253817797,0.7368421052631579,5
CCNc1nc(N)nc(n1)Cl,,0,0.8,0.0,0.8,6
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl,,1,0.0,0.7931034482758621,0.7931034482758621,7
COc1cc(ccc1O)C(=O)C,,0,0.6923076923076924,0.0,0.6923076923076923,3
S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4,,1,0.09231917309626374,0.22018082690373628,0.3125,8
ClC[C@@H](CBr)Cl,,1,0.0,0.42857142857142855,0.42857142857142855,6
CC1CCC2CC1C2(C)C,,0,0.4167666075688624,0.1387889479866931,0.5555555555555556,50
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O,,1,0.0,0.78125,0.78125,8
Nc1ccc(cc1)Sc1ccccc1,,1,0.24812030075187969,0.6090225563909775,0.8571428571428571,3
CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C,,1,0.10787426111341317,0.3658099494129026,0.47368421052631576,77
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,,1,0.3073906569845018,0.3984916959566747,0.7058823529411765,55
[O-][N+](=O)CCl,,1,0.099412915851272,0.18630136986301368,0.2857142857142857,12
CN,,,,,0.6666666666666666,1
O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2,,1,0.0,1.0,1.0,8
O=C1c2ccccc2C(=O)c2c1cccc2,,1,0.061728395061728406,0.49382716049382724,0.5555555555555556,9
Oc1ccc2c(c1)nc([nH]2)N,,0,0.32196450634731016,0.26136882698602315,0.5833333333333334,64
Nc1cccc2c1cccc2,,1,0.12133880547554106,0.878661194524459,1.0,22
CCC(=O)C(=O)C,,1,0.0,0.5,0.5,5
OC1C=Cc2c(C1O)ccc1c2cccc1,,1,0.07343071253633436,0.8551407160350941,0.9285714285714286,34
O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl,,0,1.0,0.0,1.0,8
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl,,1,0.0,0.5882352941176471,0.5882352941176471,4
OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,,0,0.8,0.0,0.8,3
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,,1,0.16580744847865608,0.5265002438290362,0.6923076923076923,16
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl,,0,0.4615384615384615,0.0,0.46153846153846156,7
CC1(CO1)C1CO1,,1,0.19083376488865872,0.8091662351113412,1.0,12
O=C/C(=C/c1ccccc1)/Br,,0,0.20514764476257266,0.15848871887379098,0.36363636363636365,21
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,,0,0.5185185185185186,0.48148148148148157,1.0,3
C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O,,0,0.3034107147728394,0.0537321423700178,0.35714285714285715,25
CN(C1CCCCC1)C,,0,0.25164314812481625,0.08169018520851708,0.3333333333333333,12
CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,,1,0.36363636363636365,0.6363636363636364,1.0,2
O=C(C(=C)C)OCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,9
CCC(OS(=O)(=O)C)C,,1,0.0,1.0,1.0,10
C=CCc1ccc(c(c1)OC)O,,0,0.6706551620028285,0.16267817133050483,0.8333333333333334,6
COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,0,0.3320158102766798,0.30434782608695654,0.6363636363636364,4
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,,0,1.0,0.0,1.0,4
O=Cc1ccc(o1)[N+](=O)[O-],,1,0.006560323353774778,0.5319012151077637,0.5384615384615384,68
N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F,,0,0.40909090909090917,0.0,0.4090909090909091,5
O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3,,,,,,0
Nc1ccc(cc1)[N+](=O)[O-],,1,0.036145095398910414,0.7416326823788674,0.7777777777777778,21
[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1,,1,0.038646565829957034,0.870444343260952,0.9090909090909091,65
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.3452646211083628,0.5778123019685603,0.9230769230769231,8
CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-],,1,0.20760193898101637,0.270658930584201,0.4782608695652174,77
Clc1cccc2c1cccn2,,1,0.0,0.7499999999999999,0.75,3
[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2,,1,0.04359454595825018,0.9564054540417499,1.0,82
Nc1cccc2c1nc1c(N)cccc1n2,,1,0.0,1.0,1.0,4
N#CCc1ccccc1[N+](=O)[O-],,1,0.10985079772164838,0.4286107407398901,0.5384615384615384,476
[O-][N+](=O)CCC,,0,0.3538685824215462,0.27113141757845377,0.625,14
CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,,1,0.019571103768744366,0.2767251925275519,0.2962962962962963,28
BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.0,0.7272727272727273,0.7272727272727273,3
Cl[C@@H](c1ccccc1)C(=O)Cl,,1,0.08631211857018307,0.9136878814298168,1.0,6
OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,,0,0.5421940928270043,0.45780590717299574,1.0,6
ClC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,3
CCN(C(=N)N[N+](=O)[O-])N=O,,1,0.0,0.6428571428571429,0.6428571428571429,4
O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1c[nH]cn1,,0,0.6428571428571429,0.0,0.6428571428571429,2
OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-],,1,0.0,0.4666666666666667,0.4666666666666667,5
[O-][N+](=O)c1ccc(c(c1)O)N,,1,0.1486763255708109,0.5785964017019163,0.7272727272727273,9
OCCCCCCCCCCCCCCCCCC(=O)O,,0,0.46376254107123954,0.036237458928760485,0.5,48
C[n+]1c2ccccc2c(c2c1cccc2)N.Cl,,1,0.0,0.9,0.9,7
COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2,,0,0.186476532074334,0.04429269869489676,0.23076923076923078,5
Nc1ccc(cc1)c1ccc(cc1)N,,1,0.14155712841253792,0.8584428715874621,1.0,16
COc1nncc2c1cccc2,,0,0.3433576433884256,0.23997568994490776,0.5833333333333334,27
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,,0,0.22534180421224376,0.07900602187471277,0.30434782608695654,11
CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC,,1,0.0,0.7058823529411765,0.7058823529411765,3
COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl,,1,0.0,0.21428571428571427,0.21428571428571427,4
NCCNC(=O)c1ccc(cn1)Cl,,0,0.16966580976863752,0.09120375544875377,0.2608695652173913,3
Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-],,1,0.3065992485410504,0.514829322887521,0.8214285714285714,3
CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC,,1,0.2746672784909334,0.4644631562916752,0.7391304347826086,5
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC,,1,0.0,0.9444444444444444,0.9444444444444444,11
CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.0,0.6111111111111112,0.6111111111111112,4
COc1c(C(=O)O)c(O)nc2c1cccc2,,1,0.1404571458602954,0.2484317430285935,0.3888888888888889,53
CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C,,0,0.7368421052631577,0.0,0.7368421052631579,22
O=C([C@@H]1OC1)NCc1ccccc1,,1,0.26661683636679684,0.7333831636332033,1.0,32
CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC,,0,0.6363636363636364,0.0,0.6363636363636364,2
Fc1ccc2c(c1)sc(n2)C(O)C,,1,0.19107279506341684,0.2464272049365831,0.4375,7
COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,,0,0.4646360408974577,0.37746922226043694,0.8421052631578947,51
Nc1ccc2-c3c(Cc2c1)cc(cc3)N,,1,0.0,0.8,0.8,4
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,,0,0.6521739130434783,0.0,0.6521739130434783,15
O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O,,0,0.2807447713426577,0.2647097741118877,0.5454545454545454,96
O(Cc1cccc2c1cccc2)C[C@H]1CO1,,1,0.0,1.0,1.0,3
Cc1cc(C)c2c(c1N)nsn2,,1,0.09269569090301749,0.4787328805255539,0.5714285714285714,16
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2,,1,0.13544378995650896,0.864556210043491,1.0,32
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,,1,0.10136908209193908,0.161788812644903,0.2631578947368421,13
C(COC[C@@H]1OC1)CCOC[C@@H]1OC1,,1,0.23333333333333334,0.43333333333333335,0.6666666666666666,3
CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C,,1,0.32558139534883723,0.6744186046511629,1.0,5
O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl,,1,0.1668583435279828,0.3331416564720172,0.5,15
CC(O)C,,0,0.3539232053422371,0.14607679465776294,0.5,15
Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.3804765953148543,0.6195234046851458,1.0,8
O=C1C=CC(=NC(=O)C)C=C1,,0,0.7354189944134077,0.26458100558659214,1.0,8
OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,,1,0.10566074012343613,0.6443392598765639,0.75,39
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,,1,0.2556063525875647,0.7443936474124353,1.0,9
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,,1,0.0,0.7368421052631579,0.7368421052631579,17
Cc1cc(C)c2c(c1)ccc1c2cccc1,,1,0.15234729054498974,0.6658345276368285,0.8181818181818182,27
OC(=O)C(Cn1cncc1)N,,0,0.20184875209940756,0.06481791456725909,0.26666666666666666,9
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,,0,0.720798927432426,0.22364551701201837,0.9444444444444444,9
OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O,,0,0.5652173913043478,0.0,0.5652173913043478,2
CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.053687336120736256,0.37488409245069226,0.42857142857142855,219
ClCC[N+](C)(C)C.[Cl-],,1,0.12765957446808512,0.17234042553191492,0.3,2
O=NN1CCN(CC1)N=O,,1,0.016699515321222196,0.6499671513454444,0.6666666666666666,55
COc1cccc(c1)N,,1,0.08565889008963194,0.6921188876881459,0.7777777777777778,8
Nc1ccc2c(c1)cc1c(c2)cccc1,,1,0.09551251584283904,0.779487484157161,0.875,18
O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O,,0,0.8143382910345945,0.18566170896540551,1.0,17
CCCCCCCCCCCCCCCCCC(=O)O.[Li+],,0,0.875,0.0,0.875,10
ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N,,1,0.17881045623688563,0.5295228770964477,0.7083333333333334,28
OC(=O)CC[C@@H](C(=O)O)N.[K+],,0,0.8888888888888888,0.0,0.8888888888888888,4
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.2878228782287823,0.7121771217712177,1.0,5
O=CC1=CCCC2(C1(C=O)C2)C,,1,0.16028606639964216,0.2607665651793052,0.42105263157894735,11
OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,,0,0.4770984866919425,0.022901513308057477,0.5,16
COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,,1,0.0,1.0,1.0,5
CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,,1,0.1857142857142857,0.6142857142857143,0.8,4
Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,,1,0.13777783019925607,0.8146031221816963,0.9523809523809523,14
CCc1cccc(c1NC(=O)C)CC,,1,0.0,0.6153846153846154,0.6153846153846154,2
C[C@]12CC[C@H](CC1)C(O2)(C)C,,0,0.3,0.0,0.3,3
C=Cc1ccccc1C=C,,0,0.3579066311671282,0.08653781327731629,0.4444444444444444,30
[O-][N+](=O)NC(=NC)NCc1cnc(s1)Cl,,0,0.2489200707389905,0.10402110573159773,0.35294117647058826,4
c1ccc(cc1)/N=N/c1ccccc1,,1,0.0,1.0,1.0,3
OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C,,0,0.3036634918583275,0.1463365081416725,0.45,17
O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,16
Cc1cccc(c1)O,,0,0.8,0.0,0.8,5
CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,,0,0.6875,0.0,0.6875,2
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,,0,0.56,0.0,0.56,2
OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O,,1,0.056457518225807524,0.8721139103456211,0.9285714285714286,31
COc1ccc(c(c1)OC)N.Cl,,1,0.0,0.9,0.9,6
ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.16102817924941487,0.8389718207505851,1.0,225
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,,0,0.29733148257055764,0.1572139719748969,0.45454545454545453,57
OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2NC[C@@H](COc1cccc2c1cccc2)O,,0,0.7923008057296328,0.20769919427036704,1.0,4
Nc1ccnc2c1cccc2,,1,0.21913043478260869,0.5308695652173914,0.75,3
Nc1ccc(c(c1)Cl)C,,1,0.2876415554253876,0.6123584445746125,0.9,151
CN(c1ccc(cc1)N(C)C)C,,0,0.41421319796954315,0.38578680203045684,0.8,6
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3C[C@@H]3[C@@H]2[C@H](C)[C@@H]2[N@@]3C[C@H](CC2)C)C)C1)C,,0,1.0,0.0,1.0,7
CCCCCC/C=C\CCCCCCOC(=O)C,,0,0.6666666666666666,0.0,0.6666666666666666,3
OC[C@@H](CBr)Br,,1,0.06515989975400037,0.3634115288174282,0.42857142857142855,18
CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,,0,0.5833333333333334,0.0,0.5833333333333334,5
Clc1ccc(c(c1)Cl)O,,0,0.6666666666666666,0.0,0.6666666666666666,3
NNc1ccccc1.Cl,,1,0.2772375061757734,0.5560958271575599,0.8333333333333334,21
COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C,,1,0.2235393734123624,0.7764606265876377,1.0,5
[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.04079991033966071,0.8682909987512485,0.9090909090909091,85
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O,,0,0.85,0.0,0.85,2
Fc1cnc2c(c1)c1ncccc1cc2,,1,0.21883289124668434,0.6273209549071618,0.8461538461538461,5
CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,,0,1.0,0.0,1.0,2
CNC(=O)Oc1ccccc1OC(C)C,,0,0.27151238591916554,0.2669491525423729,0.5384615384615384,2
Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2,,1,0.38143661458403005,0.6185633854159699,1.0,15
N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.6363636363636364,0.0,0.6363636363636364,7
CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,,1,0.1380872398643396,0.15603040719448394,0.29411764705882354,31
Fc1ccc2-c3c([C@H](c2c1)C)cccc3,,1,0.0,1.0,1.0,2
CCCCCC(/C=C/C=O)O,,0,0.37360608637580056,0.04306058029086612,0.4166666666666667,62
Nc1ccc(cc1)O,,1,0.20352659361366143,0.3520289619418942,0.5555555555555556,255
CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C,,1,0.07795027323193773,0.44378885720284483,0.5217391304347826,26
Nc1c2ccccc2nc2c1cccc2.Cl.O,,1,0.0,0.8,0.8,7
Cc1ccc(c2c1cccc2)C,,1,0.19258810055051026,0.6645547565923469,0.8571428571428571,24
Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl,,1,0.0,0.92,0.92,7
CC1=CC(O)C2CC1C2(C)C,,0,1.0,0.0,1.0,4
C1CCC(CC1)NC1CCCCC1,,0,0.3333333333333333,0.0,0.3333333333333333,8
[N-]=[N+]=CC(=O)NCC(=O)NN,,1,0.0,0.6153846153846154,0.6153846153846154,2
ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N,,0,0.7826501429933269,0.21734985700667306,1.0,6
Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],,1,0.09520179825618928,0.6190839160295251,0.7142857142857143,7
ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl,,0,0.33699633699633696,0.32967032967032966,0.6666666666666666,2
OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C,,0,0.7264397610729179,0.2735602389270822,1.0,6
OC[C@H](CNC(=O)c1c(I)c(N(C(=O)C)C[C@H](CN(c2c(I)c(C(=O)NC[C@@H](CO)O)c(c(c2I)C(=O)NC[C@@H](CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O,,0,1.0,0.0,1.0,2
OCCCN=N,,0,0.19657779546358936,0.08913649025069638,0.2857142857142857,6
Oc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,0.7272727272727273,0.0,0.7272727272727273,10
CN([C@H]1C(=O)C(=C([C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C(=O)N)C,,0,0.967741935483871,0.0,0.967741935483871,2
CC(=O)c1ccc[nH]1,,0,0.6095202206148321,0.2793686682740567,0.8888888888888888,8
CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,,0,0.8124999999999999,0.0,0.8125,2
OCCOC(=O)C=C,,0,0.75,0.0,0.75,5
CCCCN(CCC(=O)OC)N=O,,1,0.1079372277414273,0.43052431072011116,0.5384615384615384,60
CC/C=C\C#N,,0,0.21727322107550245,0.06844106463878327,0.2857142857142857,4
ClCCSCc1ccccc1,,0,0.26536952139070047,0.179074923053744,0.4444444444444444,6
Nc1ccc2-c3n(Cc2c1)c(=O)c1c(n3)cccc1,,1,0.06675508585985941,0.2832449141401406,0.35,73
O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-],,1,0.08732584009804475,0.7698170170448123,0.8571428571428571,29
Oc1cnc2c(c1)cccc2,,1,0.16192260623477717,0.38353193921976825,0.5454545454545454,234
OC(=O)CCCCCCCCC(=O)O,,0,0.7399026996088907,0.060097300391109415,0.8,12
CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,,1,0.0,0.8695652173913043,0.8695652173913043,2
NC(C(=O)O)CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,1,0.1500012987302687,0.1833320346030646,0.3333333333333333,26
c1ccc(cc1)c1ccccc1OC[C@H]1CO1,,1,0.0,1.0,1.0,8
Brc1cccc(c1)c1ccccc1,,0,0.8571428571428571,0.0,0.8571428571428571,2
C1CCC2(CO1)CO2,,0,0.6050163028050138,0.3949836971949862,1.0,20
O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,,1,0.07347014698455036,0.6487520752376719,0.7222222222222222,20
CSc1ccc(cc1)Cl,,0,0.31573530988296705,0.13881014466248753,0.45454545454545453,83
O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,3
S=P(N1CC1)(N1CC1)N1CC1,,,,,0.42857142857142855,1
COC(=O)Nc1nc2c([nH]1)ccc(c2)O,,0,0.6086956521739131,0.391304347826087,1.0,2
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br,,1,0.18499691372148325,0.529288800564231,0.7142857142857143,146
Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,,1,0.1690685293691968,0.6434314706308032,0.8125,9
Clc1c(O)cccc1Cl,,0,0.7777777777777779,0.0,0.7777777777777778,2
Cc1cccc(c1)C,,0,0.8333333333333334,0.0,0.8333333333333334,6
C=CC(=O)OCCCCCOC(=O)C=C,,0,1.0,0.0,1.0,7
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,,0,0.9285714285714287,0.0,0.9285714285714286,2
CC(CNc1snc2c1cccc2)C,,0,0.6666666666666666,0.0,0.6666666666666666,5
C[C@H](CNC[C@H](O)C)O,,0,0.30680826302007563,0.12176316555135293,0.42857142857142855,12
O[C@@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1,,1,0.07343071253633436,0.8551407160350941,0.9285714285714286,34
O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1,,0,0.6428571428571429,0.0,0.6428571428571429,2
O=c1ccc2c(o1)cccc2,,0,0.6153846153846154,0.0,0.6153846153846154,3
O=NN1C[C@H](C)C(=O)NC1=O,,1,0.0,0.5,0.5,15
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,,1,0.027552268273636753,0.8891143983930299,0.9166666666666666,62
Ic1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.6666666666666666,0.6666666666666666,4
OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,,0,0.45183838866901793,0.04816161133098207,0.5,44
Cc1ccc(c(c1)O)C(C)C,,0,0.6363636363636364,0.0,0.6363636363636364,2
OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,,0,0.696072319201995,0.303927680798005,1.0,8
CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C,,0,0.3340842168476211,0.029552146788742545,0.36363636363636365,12
Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,1,0.2980789563576622,0.7019210436423378,1.0,8
CCCN(CCCCO)N=O,,1,0.0,0.8181818181818182,0.8181818181818182,10
CCN(N=O)CC,,1,0.0,0.625,0.625,3
OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N,,0,0.3783987915407855,0.37160120845921446,0.75,6
CC#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,,1,0.0,0.6875,0.6875,2
C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1,,0,0.39999999999999997,0.0,0.4,4
CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C,,0,0.6,0.0,0.6,5
ClCC#N,,,,,,0
CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC,,1,0.0,0.6896551724137931,0.6896551724137931,2
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,,1,0.11076314488214935,0.616509582390578,0.7272727272727273,12
OC(=O)c1ccco1,,0,0.271257776804819,0.12874222319518105,0.4,11
CCCCB(CCCC)CCCC,,0,0.38008201523140017,0.019917984768599885,0.4,38
O=NN(C)C,,1,0.03644529973091719,0.39212612884051135,0.42857142857142855,47
O=C/C=C\c1ccccc1,,0,0.7391304347826088,0.2608695652173913,1.0,3
Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],,1,0.0,0.5217391304347826,0.5217391304347826,55
C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,,0,0.37789077494454,0.1887758917221267,0.5666666666666667,8
COC(=O)C(NC(=O)C)CSCC(Br)C,,1,0.0,1.0,1.0,2
O=NN(C1OCC(C(C1O)O)O)CCc1c[nH]c2c1cccc2,,0,0.2983892700441511,0.16314919149431045,0.46153846153846156,28
O=NN(C(=O)O/N=C(\SC)/C)C,,1,0.22088458967828176,0.2457820769883849,0.4666666666666667,6
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F,,1,0.0,0.5925925925925926,0.5925925925925926,3
C1=C[C@H]2[C@@H](O1)Oc1c2cccc1,,1,0.058530532875393476,0.3789694671246066,0.4375,28
C[C@]1(OC1)c1ccccc1,,1,0.0,1.0,1.0,6
O=NN(C(=O)N)C,,1,0.055160296346408705,0.4448397036535913,0.5,26
ON(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C,,1,0.2186448822681403,0.5938551177318597,0.8125,4
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,,0,0.27627162597109484,0.116585516886048,0.39285714285714285,6
Clc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.10462988069414317,0.7703701193058567,0.875,17
ON1CN(Cl)CN(C1)Cl.[K+],,,,,,0
[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],,1,0.14036522213137095,0.1929681112019624,0.3333333333333333,19
O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F,,1,0.0,0.6842105263157895,0.6842105263157895,6
O=C1c2ccccc2-c2c3c1cccc3ccc2,,0,0.5528688854133832,0.35622202367752587,0.9090909090909091,14
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O,,0,0.43965517241379315,0.31034482758620696,0.75,2
C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,,1,0.0,1.0,1.0,3
N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.5714285714285714,0.0,0.5714285714285714,3
OC(=O)/C=C/C(=O)CC(=O)C,,0,0.3,0.0,0.3,6
NC=O,,,,,,0
NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N,,0,0.3444464035113498,0.06581000674506046,0.41025641025641024,20
CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C,,1,0.17681334667396253,0.39461522475460886,0.5714285714285714,30
OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,,1,0.1256976630067669,0.49334995604085213,0.6190476190476191,176
CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC,,0,0.6470588235294118,0.0,0.6470588235294118,6
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1,,1,0.0,0.7777777777777777,0.7777777777777778,18
Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,,1,0.16323005505775665,0.8367699449422433,1.0,6
N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.13755041392485673,0.7195924432180003,0.8571428571428571,6
OC1C(O)C(OC(C1O)C(=O)O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,0,0.8,0.0,0.8,3
O=C([C@@H]1OC1)Nc1ccccc1,,1,0.45439948037799666,0.5456005196220033,1.0,88
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC,,1,0.18128946873245777,0.7562105312675421,0.9375,8
OC[C@H]1CCCO1,,0,0.779516519249663,0.22048348075033694,1.0,41
Cc1ccc(cc1NCC)O,,0,0.36202923125746356,0.1379707687425365,0.5,52
Oc1nc(Cl)nc(n1)Cl,,,,,0.2222222222222222,1
CCN(c1ccc(cc1)N)CC,,0,0.425,0.19999999999999998,0.625,3
Nc1ncnc2c1ncn2C,,1,0.0,0.5833333333333334,0.5833333333333334,5
BrCCSC[C@@H](C(=O)OC)NC(=O)C,,1,0.0,1.0,1.0,2
COC1OC1(C)C,,1,0.2,0.8,1.0,2
Cc1cccc2-c3c([C@H](c12)C)cccc3,,1,0.09162303664921467,0.9083769633507853,1.0,9
Nc1cccc(c1)O,,1,0.18243796708390106,0.3630165783706444,0.5454545454545454,319
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,,0,0.5925925925925926,0.0,0.5925925925925926,2
[O-][N+](=O)c1cc2ccccc2c2c1cccc2,,1,0.04724215105078687,0.9527578489492131,1.0,81
CC(F)(F)F,,,,,,0
COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F,,0,0.2819123922537783,0.21808760774622168,0.5,7
Cc1ccccc1C,,0,0.56,0.24000000000000005,0.8,4
O=NN(Cc1ccccc1)C,,1,0.22272317403065825,0.504549553242069,0.7272727272727273,13
CCN,,0,0.1948051948051948,0.09090909090909091,0.2857142857142857,3
CCCCCc1cc(O)cc(c1)O,,0,0.6666666666666666,0.0,0.6666666666666666,2
C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,,0,0.6727832948728321,0.3272167051271679,1.0,59
O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl,,0,0.5406895003442531,0.10931049965574678,0.65,27
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C,,1,0.0,1.0,1.0,3
OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1,,1,0.0,0.9444444444444444,0.9444444444444444,10
COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,,1,0.0,0.8,0.8,6
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,,0,1.0,0.0,1.0,6
Nc1nc2c(n1C)cc1c(n2)nccc1,,1,0.11254039017621754,0.4137753992974667,0.5263157894736842,17
CNc1ccc2c(c1C)nc(cn2)c1ccccc1,,1,0.0,0.625,0.625,2
O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2,,0,0.26231602895230977,0.04537627873999798,0.3076923076923077,6
Cc1cccc(c1)C(=O)O,,0,0.7777777777777778,0.0,0.7777777777777778,4
O=C(c1ccccc1)c1ccccc1,,1,0.1989306947855936,0.30106930521440634,0.5,103
c1cnc2c(c1)C=C[C@H]1[C@@H]2O1,,0,0.5333333333333333,0.0,0.5333333333333333,2
CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C,,1,0.20187554536190996,0.6928612967433533,0.8947368421052632,6
OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3,,1,0.051103368176538905,0.18699186991869918,0.23809523809523808,5
O=NN(C(=O)Oc1cccc2c1cccc2)C,,1,0.16854259778693234,0.33145740221306763,0.5,76
NN(Cc1ccccc1)Cc1ccccc1,,0,0.20258171975848424,0.13075161357484907,0.3333333333333333,27
OC(=O)C([C@](C([C@@](C([C@@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,,0,1.0,0.0,1.0,3
COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C,,1,0.1953248554737071,0.4475322873834358,0.6428571428571429,9
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-],,1,0.1746152495896396,0.3708392958649058,0.5454545454545454,67
Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,16
Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2,,0,0.555424004784678,0.4445759952153221,1.0,28
Cc1cccc2c1nn[nH]2,,0,0.27497810424805386,0.27047644120649156,0.5454545454545454,57
O[C@@H]1COC(=C(C1=O)O)C,,1,0.0,1.0,1.0,2
N#CC(C(C#N)(C)C)(C)C,,,,,,0
COc1cc(OC)c(cc1C1OC1C)OC,,1,0.1838207741293098,0.21617922587069022,0.4,19
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl,,1,0.09680195260763627,0.8728950170893335,0.9696969696969697,18
CC[C@H]([N+](=O)[O-])[C@H](O)C,,0,0.35305886424838967,0.1923956812061557,0.5454545454545454,13
Oc1cccc(c1)Nc1ccccc1,,0,0.3426573426573427,0.2937062937062937,0.6363636363636364,2
Clc1cccc2c1cccc2,,1,0.21040076335877864,0.6645992366412213,0.875,5
C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.4224090041112418,0.022035440333202566,0.4444444444444444,17
CC(=C)c1ccccc1,,0,0.2515613443997042,0.06093865560029584,0.3125,12
OC(=O)CCC(=O)CC(=O)C,,0,0.4444444444444444,0.0,0.4444444444444444,6
CCCC(=O)Nc1snc2c1cccc2,,0,0.6208822523652113,0.14382362998772974,0.7647058823529411,10
O=NN(C(C(=O)C)OC(=O)C)C,,1,0.02763258953580038,0.47236741046419967,0.5,14
NCCCNCCCCN(N(N=O)O)CCCN,,0,0.3614958918992327,0.05517077476743396,0.4166666666666667,10
CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC,,1,0.05474886436647879,0.41400113563352126,0.46875,7
OC(CO)CN=N#N,,1,0.0,0.6363636363636364,0.6363636363636364,2
FC(C1=C(C=N[N]1)C(=O)O)F,,,,,,0
c1ccc2c(c1)Sc1c(N2)cccc1,,0,0.2116750899162134,0.16332491008378658,0.375,32
COC(=O)[C@@]1(O[C@@]1(C)[C@@H](C(C)C)O)C(=O)N,,1,0.1209653066702456,0.37903469332975437,0.5,6
CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC,,0,0.49868469056625514,0.08026267785479753,0.5789473684210527,5
O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2,,1,0.22222222222222224,0.7777777777777779,1.0,2
Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1,,1,0.0,0.9166666666666667,0.9166666666666666,12
OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,,0,1.0,0.0,1.0,2
OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O,,0,0.631578947368421,0.0,0.631578947368421,2
CCn1c2ccc(cc2c2c1cccc2)N.Cl,,1,0.0,0.9230769230769231,0.9230769230769231,5
Nc1nccs1,,1,0.07191011235955055,0.1947565543071161,0.26666666666666666,4
Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.028401337954185937,0.7715986620458141,0.8,28
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C,,1,0.2384959282106046,0.7615040717893953,1.0,79
OC(=S)c1ccccc1,,0,0.25,0.0,0.25,7
CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,,0,1.0,0.0,1.0,13
Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O,,0,0.95,0.0,0.95,3
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N,,1,0.0,0.6666666666666666,0.6666666666666666,4
CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,,0,0.3609398118009114,0.039060188199088595,0.4,8
COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,,0,0.7727272727272727,0.0,0.7727272727272727,2
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C,,1,0.08109831375103055,0.9189016862489695,1.0,20
Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,0.7272727272727273,0.0,0.7272727272727273,10
Ic1ccc(cc1)N=N/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/c1ccccc1,,1,0.08020585193959164,0.3197941480604084,0.4,261
Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,,1,0.07757574934542846,0.7974242506545715,0.875,24
COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O,,1,0.14434412603516905,0.35565587396483095,0.5,14
Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.08585002540677489,0.803038863482114,0.8888888888888888,26
ClCC=CCCl,,1,0.0,1.0,1.0,4
CC(OS(=O)(=O)C)C,,1,0.0,0.5555555555555556,0.5555555555555556,10
Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.8498471895406635,0.1501528104593364,1.0,16
NC(=O)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,5
CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O,,0,0.3139106054927319,0.18608939450726802,0.5,29
OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,,0,0.525079904790359,0.06315538932728802,0.5882352941176471,27
ONc1ccc(cc1)Cl,,0,0.3563928562193029,0.31027381044736374,0.6666666666666666,105
Cc1ncc[nH]1,,0,0.2727272727272727,0.0,0.2727272727272727,2
Nc1cc([N+](=O)[O-])c(cc1Cl)N,,1,0.0,0.6923076923076923,0.6923076923076923,8
O=NN(COC(=O)C)C,,1,0.1275782764601168,0.41088326200142167,0.5384615384615384,26
Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c(cc2c1cccc2)C(=O)O.[Na+].[Na+],,0,0.9565217391304347,0.0,0.9565217391304348,3
Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,16
NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,,0,0.6153846153846154,0.0,0.6153846153846154,3
C1CCC=CC1,,0,0.28832582180646543,0.0450075115268679,0.3333333333333333,22
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,,0,0.6071428571428571,0.0,0.6071428571428571,3
C[C@@H](c1ccccc1)N(C)C,,0,0.7871797361535963,0.21282026384640376,1.0,13
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C,,0,1.0,0.0,1.0,4
O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6818181818181818,0.6818181818181818,54
OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2,,1,0.07039505999578977,0.7296049400042103,0.8,22
OCCCc1ccccc1,,0,0.25664689198010393,0.18779755246434046,0.4444444444444444,52
N#CC(=Cc1ccccc1Cl)C#N,,0,0.3583746252200641,0.14162537477993592,0.5,37
Cc1cccc2c1c1cc3ccccc3cc1cc2,,1,0.09883493715203254,0.7900539517368564,0.8888888888888888,44
OCC(C(=O)O)N,,0,0.20701671371547445,0.12631661961785884,0.3333333333333333,45
BrC(C1=C(Cl)C(=O)OC1)Br,,1,0.0,0.5,0.5,15
C[N+]1(C)CCOCC1.Cl,,0,0.8333333333333334,0.0,0.8333333333333334,5
c1cc[n+]2c(-c3cccc[n+]3CC2)c1,,1,0.07395017167004136,0.2260498283299586,0.3,16
CCC(=O)O.[Na+],,0,0.7746013040478203,0.025398695952179747,0.8,27
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,,0,0.33361696034397015,0.29796198702445087,0.631578947368421,11
OCC1(CO)CO[C@H](N1)c1ncc(n1C)[N+](=O)[O-],,1,0.09074292726481756,0.2728934363715461,0.36363636363636365,12
CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O,,0,0.585691823899371,0.12264150943396228,0.7083333333333334,6
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,,1,0.0,1.0,1.0,18
OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C,,0,0.6707740307822058,0.32922596921779435,1.0,13