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-rw-r--r--models/mutagenicity-mp2d/crossvalidation/2/test/predictions831
1 files changed, 0 insertions, 831 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/2/test/predictions b/models/mutagenicity-mp2d/crossvalidation/2/test/predictions
deleted file mode 100644
index 8e1122a..0000000
--- a/models/mutagenicity-mp2d/crossvalidation/2/test/predictions
+++ /dev/null
@@ -1,831 +0,0 @@
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-COC(=O)CC(=O)C,,0,0.4739297190836529,0.07152482637089251,0.5454545454545454,13
-Clc1ccc(c(c1Cl)O)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,3
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-BrCBr,,,,,0.0,0
-[O-][n+]1ncc2c(c1)cccn2,,0,0.6923076923076923,0.0,0.6923076923076923,2
-N#N=NCc1ccccc1,,1,0.06870192988250838,0.3312980701174917,0.4,13
-CCn1c(N)nc2c1ccc1c2ncc(n1)C,,1,0.0,1.0,1.0,3
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-OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,,1,0.08963929906188645,0.9103607009381135,1.0,24
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-CCCCCCCC(=O)O,,0,1.0,0.0,1.0,12
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-[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC,,1,0.0,0.7222222222222222,0.7222222222222222,9
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-Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.0,1.0,1.0,10
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-CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1,,0,0.25,0.0,0.25,3
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-Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl,,0,0.4663280181222128,0.13367198187778714,0.6,106
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-[O-][N+](=O)[C@@H](CO)C,,0,0.27293712638770284,0.22706287361229718,0.5,9
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-CC(=CCC1CCCC1=O)C,,0,0.3333333333333333,0.0,0.3333333333333333,13
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-[O-][N+](=O)c1ccccc1C(=O)O,,1,0.0,0.7499999999999999,0.75,9
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-C=CC=C,,,,,0.4,1
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-[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,,1,0.0,0.7058823529411765,0.7058823529411765,3
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-c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1,,0,0.7333333333333334,0.26666666666666666,1.0,3
-OC=O,,,,,0.0,0
-COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,,1,0.0,0.7647058823529411,0.7647058823529411,6
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-[O-][N+](=O)c1cc2ccccc2c2c1cccc2,,1,0.034738310404480756,0.9652616895955193,1.0,82
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-[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.7142857142857143,0.7142857142857143,8
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-CCCCN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,2
-N[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,,1,0.07582265357433864,0.9241773464256614,1.0,20
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-N=c1nc[nH][nH]1,,,,,0.2857142857142857,1
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-O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,,0,1.0,0.0,1.0,8
-Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.07567567567567567,0.9243243243243244,1.0,13
-Nc1ccc(cc1)Nc1ccccc1,,0,0.5128205128205128,0.15384615384615383,0.6666666666666666,4
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-CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,,0,0.6153846153846154,0.0,0.6153846153846154,7
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-CSCCC=O,,0,0.25,0.0,0.25,3
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-CC(Nc1ccccc1)C,,0,0.39160023516788195,0.3583997648321181,0.75,39
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-Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,,0,0.33197105583977,0.10802894416023004,0.44,42
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-CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C,,1,0.3061224489795918,0.31887755102040816,0.625,2
-CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1,,0,0.3294125243648414,0.1533460963248138,0.4827586206896552,16
-OCc1ccc(cc1N)[N+](=O)[O-],,0,0.41232967607455717,0.35690109315621216,0.7692307692307693,7
-ClCCCBr,,1,0.11413748378728923,0.2191958495460441,0.3333333333333333,16
-CC(c1ccccc1)Br,,0,0.6126629422718809,0.3873370577281192,1.0,27
-[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl,,0,0.30357350850012255,0.2797598248332109,0.5833333333333334,95
-CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,,1,0.0,0.8333333333333334,0.8333333333333334,2
-O=Nc1cccc(c1)c1ccccc1,,1,0.0,1.0,1.0,5
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-OC(CN=N#N)CN=N#N,,1,0.0,0.5555555555555556,0.5555555555555556,28
-COc1cc(CNC(=O)C(Br)C)ccc1O,,1,0.0,1.0,1.0,8
-FC(I)(F)F,,,,,0.0,0
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-OCC(CBr)(CBr)CO,,1,0.2817719680464778,0.3848946986201887,0.6666666666666666,8
-ClCCNCCCNc1c2ccccc2nc2c1cccc2,,1,0.0,0.8823529411764706,0.8823529411764706,12
-Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-],,1,0.12907980099627003,0.4498675674247826,0.5789473684210527,188
-CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,,1,0.20190023752969122,0.7980997624703089,1.0,5
-CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,,0,0.8744943135165492,0.12550568648345084,1.0,20
-CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC,,1,0.0,0.6785714285714286,0.6785714285714286,4
-OC(=O)c1cccc2c1OC(O2)(F)F,,0,0.3629497337938428,0.06562169477758574,0.42857142857142855,45
-c1ccc(nc1)c1cccnc1,,1,0.2065063433801916,0.4298572929834447,0.6363636363636364,6
-O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl,,1,0.0,0.8,0.8,3
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-O=C(n1cncc1)n1cncc1,,0,0.36363636363636365,0.0,0.36363636363636365,2
-[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],,0,0.29878048780487815,0.28455284552845533,0.5833333333333334,2
-CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O,,0,1.0,0.0,1.0,2
-Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O,,0,0.4008660920436284,0.05367936250182608,0.45454545454545453,39
-Cc1ccc(o1)C=O,,1,0.0,0.5454545454545454,0.5454545454545454,3
-N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,,0,0.28572452251405833,0.10137225167949004,0.3870967741935484,55
-[O-][N+](=O)c1ccc2c(c1)NCC2,,1,0.1323063994585302,0.636924369772239,0.7692307692307693,468
-O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,,1,0.34179421946031613,0.5248724472063505,0.8666666666666667,12
-ClCCN(c1ccc(cc1)OCC(=O)O)CCCl,,0,0.2558297165742749,0.20570874496418673,0.46153846153846156,28
-Cc1cc(C)c(c(c1)C)N,,1,0.0,0.7142857142857143,0.7142857142857143,2
-COCCOCCO,,0,0.3333333333333333,0.3333333333333333,0.6666666666666666,4
-Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,,1,0.3049926260937961,0.495007373906204,0.8,21
-[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.03018513124402057,0.9698148687559793,1.0,83
-Oc1cccc2c1cc1c(c2)c2ccccc2c2c1cccc2,,1,0.14229131175468485,0.7577086882453151,0.9,40
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,,0,1.0,0.0,1.0,3
-N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br,,1,0.19371388417374308,0.5205718301119713,0.7142857142857143,147
-ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl,,1,0.0,0.9444444444444444,0.9444444444444444,15
-c1ccc2c(c1)ccc1c2c2C=CCc2cc1,,1,0.13141198132916088,0.7019213520041725,0.8333333333333334,421
-CCN(c1cccc(c1)O)CC,,1,0.20908413998510794,0.390915860014892,0.6,3
-C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.0,0.6190476190476191,0.6190476190476191,3
-Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl,,0,0.47481209019670556,0.02518790980329442,0.5,17
-CC(=C)C1CCC2(C(C1)O2)C,,0,0.5,0.0,0.5,5
-ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.1341195435455818,0.5931531837271454,0.7272727272727273,16
-COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C,,0,0.3873057691386831,0.2213898830352299,0.6086956521739131,9
-OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,,1,0.0,0.75,0.75,4
-COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,,1,0.09195402298850575,0.24137931034482754,0.3333333333333333,3
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,,1,0.0,0.7272727272727273,0.7272727272727273,4
-C=CCc1ccccc1OCC(CNC(C)C)O,,0,1.0,0.0,1.0,6
-CCO[Si](OCC)(OCC)C,,,,,0.14285714285714285,0
-[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C,,1,0.08659035987671293,0.5800763067899537,0.6666666666666666,11
-CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,,1,0.0,1.0,1.0,2
-ClC[C@](CBr)(Br)C,,0,0.8094558793560219,0.190544120643978,1.0,6
-COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,,1,0.2997793106405354,0.3317996367278856,0.631578947368421,10
-CC(=O)Nc1ccc(cc1)Oc1ccccc1,,1,0.2859314691882848,0.6140685308117151,0.9,14
-O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,,0,0.25006082880487635,0.04026175184028496,0.2903225806451613,7
-C=CCNCC=C,,0,0.3333333333333333,0.0,0.3333333333333333,2
-O=C1NC(=O)N[C@@]1(C)c1ccccc1,,0,0.4052114627274567,0.06537677256666097,0.47058823529411764,6
-C[C@H](C(=O)Nc1ccccc1)Br,,0,0.5384615384615384,0.46153846153846145,1.0,3
-OCc1ccc(cc1[N+](=O)[O-])N,,1,0.287387913560312,0.48184285567045737,0.7692307692307693,5
-NNc1ccccc1[N+](=O)[O-],,1,0.15789473684210525,0.5087719298245613,0.6666666666666666,4
-CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2,,,,,0.19444444444444445,0
-Cc1n[nH]c(=O)[nH]c1=O,,1,0.1826411075612354,0.40069222577209795,0.5833333333333334,5
-CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,,0,0.4017949840997674,0.32042723812245477,0.7222222222222222,34
-[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C,,1,0.2806603773584906,0.7193396226415094,1.0,5
-COc1ccc(c(c1)O)C(=O)c1ccccc1,,1,0.36473009195584494,0.5583468311210782,0.9230769230769231,215
-C/N=N/O.[K+],,1,0.0,0.8,0.8,4
-Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.11949976472669853,0.8805002352733015,1.0,20
-OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,,1,0.09250668688919972,0.9074933131108003,1.0,20
-Cc1nccnc1C,,0,0.42857142857142855,0.0,0.42857142857142855,6
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-OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O,,1,0.10961522162295731,0.35467049266275696,0.4642857142857143,42
-NCCCCCCCCCCC(=O)O,,0,0.5576532781973991,0.06734672180260097,0.625,40
-COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,,0,0.75,0.0,0.75,4
-CC(=O)NS(=O)(=O)c1ccc(cc1)N,,1,0.11877114325884196,0.21456219007449132,0.3333333333333333,35
-OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,,1,0.2178343949044586,0.3821656050955414,0.6,3
-COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,,1,0.0,1.0,1.0,4
-CCCCCC[C@@H]([C@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@@H]1CC=CC(=O)O1)O)C(=O)OC2=O)O,,,,,0.17857142857142858,0
-Brc1c(Br)c(Br)c(c(c1Br)Br)Br,,0,0.4,0.0,0.4,8
-NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,,1,0.17771319422267037,0.25978680577732965,0.4375,23
-O=C1C=C(C)C(=O)c2c1cccc2,,0,0.36389152455034895,0.3284161677573434,0.6923076923076923,45
-C[C@H]1CO1,,1,0.15770220292651552,0.34229779707348446,0.5,38
-Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,,0,0.7368421052631579,0.0,0.7368421052631579,5
-COc1ccc2c(c1)oc(=O)cc2CBr,,0,0.36667806998303787,0.23332193001696205,0.6,47
-CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,9
-O=C(C1OC1)NCc1ccccc1,,1,0.1371455964267135,0.3243928651117481,0.46153846153846156,33
-C=Cc1ccc(cc1)N,,1,0.0,0.625,0.625,2
-N#N=Nc1nc2c(n1C)ccc1c2cccc1,,1,0.0,0.7500000000000001,0.75,2
-COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,,0,0.8947368421052632,0.0,0.8947368421052632,16
-CC(N(C(C)C)N)C,,,,,0.3333333333333333,1
-CCOP(=S)(OCC(C)C)SCCl,,0,0.8181818181818182,0.0,0.8181818181818182,2
-COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,,1,0.0,0.8,0.8,7
-Cc1ccc(cc1C)S(=O)(=O)O.[Na+],,0,0.6502299037298264,0.24977009627017355,0.9,63
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,,0,0.5124250214224507,0.15424164524421594,0.6666666666666666,4
-Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,,0,0.32718539498277904,0.07281460501722098,0.4,27
-c1ccc2c(c1)[nH]nn2,,0,0.5183324027545134,0.03722315280104225,0.5555555555555556,10
-NC(=O)N(c1ccccc1)c1ccccc1,,0,0.44403626892077847,0.19232736744285792,0.6363636363636364,18
-Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,,0,0.3113835906751438,0.2997275204359673,0.6111111111111112,2
-O1OC2c3c(C1c1c2cccc1)cccc3,,1,0.1606170759867896,0.21438292401321044,0.375,83
-Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,,1,0.0,0.6470588235294118,0.6470588235294118,4
-CC(CN(CC(C)C)CC(C)C)C,,0,0.25170068027210885,0.0816326530612245,0.3333333333333333,4
-CCCCOC(=O)C=C,,0,0.9,0.0,0.9,8
-CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,,0,1.0,0.0,1.0,4
-Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,,1,0.1390908355225564,0.4164647200329991,0.5555555555555556,82
-CCCC(=O)OCCC(C)C,,0,0.5833333333333334,0.0,0.5833333333333334,2
-O=C(c1cccc2c1nccc2)OCc1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,4
-Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],,1,0.05682824341562242,0.9431717565843776,1.0,50
-OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.11777060440752987,0.6917532051162797,0.8095238095238095,8
-OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],,0,1.0,0.0,1.0,4
-NC(C(=O)O)CSC(C(Br)Cl)(F)F,,0,0.28198445416907875,0.21801554583092128,0.5,23
-CCCCN(CCCC)CCCC,,0,0.8333333333333334,0.0,0.8333333333333334,3
-O=NN(Cc1ccc(cc1)C)C,,1,0.20278426007886055,0.6153975581029577,0.8181818181818182,7
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-OCc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.12036972363856487,0.768519165250324,0.8888888888888888,14
-CC(=O)OC=C,,0,0.4285714285714285,0.0,0.42857142857142855,4
-OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,,1,0.0,1.0,1.0,3
-CN/N=N/C,,,,,1.0,1
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,,0,0.9230769230769231,0.0,0.9230769230769231,15
-Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,,0,0.43333333333333335,0.0,0.43333333333333335,6
-COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.2017281713595322,0.7982718286404678,1.0,227
-COC(=O)c1ccc(cc1)CN(N=O)C,,0,0.2799515533814992,0.22004844661850081,0.5,37
-OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C,,0,0.5905511811023623,0.4094488188976378,1.0,4
-O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,,0,0.20021311841721687,0.07756465936056091,0.2777777777777778,13
-OC(=O)Cc1ccc(cc1)NC(=O)C,,0,0.2692307692307692,0.2692307692307692,0.5384615384615384,2
-c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.06008781099728203,0.9399121890027179,1.0,73
-C1CCCCCC2C(CCCC1)O2,,0,0.8360655737704918,0.1639344262295082,1.0,7
-OCC1C=CC(C1)n1cnc2c1nc(N)nc2O,,0,0.22385422566799248,0.09757434576057897,0.32142857142857145,6
-[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],,1,0.021632523280344818,0.9783674767196553,1.0,93
-COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-],,1,0.05001298139404564,0.33460240322133905,0.38461538461538464,177
-CCC(C)(C)C,,0,0.2857142857142857,0.0,0.2857142857142857,4
-O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC,,1,0.004633396458209078,0.31536660354179097,0.32,63
-CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,,0,0.5959957944226444,0.01511531668846672,0.6111111111111112,33
-ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,,0,0.3333333333333333,0.3333333333333333,0.6666666666666666,2
-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
-C[C@@H]1CCC(=C(C)C)C(=O)C1,,0,0.25,0.0,0.25,3
-C=C1CCC2CC1C2(C)C,,0,0.5,0.0,0.5,5
-Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2,,0,0.8235294117647058,0.0,0.8235294117647058,2
-O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C,,0,0.8889970788704965,0.11100292112950341,1.0,10
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,,0,0.5714285714285714,0.0,0.5714285714285714,3
-O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,,0,0.3910113837893294,0.09047009769215197,0.48148148148148145,17
-O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1,,1,0.17897583834688732,0.18466052528947632,0.36363636363636365,16
-[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2,,1,0.02975443184383947,0.4285789014894939,0.4583333333333333,59
-CCCCN(CCO)N=O,,1,0.0,0.7,0.7,9
-O=C1C(=O)c2ccccc2-c2c1cccc2,,1,0.24015991952065713,0.4265067471460095,0.6666666666666666,89
-CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,,0,0.7452229299363058,0.2547770700636943,1.0,3
-OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,,0,1.0,0.0,1.0,4
-ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,,0,0.375,0.0,0.375,2
-N[C@H](C(=O)O)CSCc1ccccc1,,0,0.24102309704029695,0.1756435696263697,0.4166666666666667,43
-CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,,1,0.0910266426241245,0.2089733573758755,0.3,16
-[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],,1,0.035374836167291625,0.6146251638327084,0.65,143
-FS(=O)(=O)F,,,,,0.0,0
-CCCCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,9
-[N-]=[N+]=NCCc1ccccc1,,1,0.172316716920045,0.19131964671631863,0.36363636363636365,34
-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,,0,0.6875,0.0,0.6875,2
-CCCCCCCCCCCC[C@H]1CO1,,0,0.8615384615384615,0.13846153846153844,1.0,10
-c1ccc[nH]1,,0,0.5751152572934163,0.1748847427065837,0.75,45
-CC(=O)Oc1cccc2c1nccc2,,1,0.21655880311181125,0.3167745302215221,0.5333333333333333,131
-CNC1Cc2cccc3c2c(C1)ccc3,,1,0.24880382775119617,0.6602870813397129,0.9090909090909091,3
-COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,,1,0.0,0.5882352941176471,0.5882352941176471,3
-CCCCCCc1ccc(cc1)c1ccc(cc1)C#N,,0,0.3501253967802831,0.1498746032197169,0.5,42
-Clc1cc(O)c(c(c1)Cl)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,4
-OC1CC=Cc2c1nccc2,,0,0.360229247550379,0.17310408578295433,0.5333333333333333,4
-C=Cc1ccc(cc1)C,,0,0.423038307623463,0.35473947015431484,0.7777777777777778,117
-C=COC(=O)C=C,,0,0.23133348602642168,0.06866651397357834,0.3,21
-O=C([C@@H]1OC1)NCc1ccccc1,,1,0.1371455964267135,0.3243928651117481,0.46153846153846156,33
-Fc1ccc2c(c1F)cccn2,,1,0.0,0.6923076923076923,0.6923076923076923,3
-ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.22178390286387623,0.7782160971361238,1.0,10
-[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N,,1,0.1415405642197431,0.4695705468913681,0.6111111111111112,126
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-COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,,1,0.09817523578385418,0.9018247642161458,1.0,19
-OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,,0,1.0,0.0,1.0,2
-OC(=O)c1cc(O)c(c(c1)O)O,,0,0.3062751445799785,0.0937248554200215,0.4,46
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-O=Nc1c(C)n(n(c1=O)c1ccccc1)C,,0,0.2785048201242589,0.2214951798757411,0.5,9
-Cl[C@@H](C=C)CCl,,0,0.2298850574712644,0.10344827586206896,0.3333333333333333,3
-O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,,1,0.08383515001637636,0.8494981833169569,0.9333333333333333,33
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-c1cc[n+]2c(-c3cccc[n+]3CC2)c1,,1,0.06564282232841555,0.23435717767158445,0.3,13
-Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,,0,0.5789473684210527,0.0,0.5789473684210527,2
-COc1cc(ccc1NC(=O)C)NC(=O)C,,1,0.0,0.6,0.6,2
-CCCCCCNCCCCCC,,0,1.0,0.0,1.0,4
-ClCc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.26693395231061406,0.733066047689386,1.0,17
-C1CC=C2C(C1)CCc1c2cccc1,,1,0.13186813186813187,0.16813186813186812,0.3,2
-FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,,0,0.48484848484848486,0.0,0.48484848484848486,3
-SCC(C(=O)O)NC(=O)C(SC)(C)C,,0,1.0,0.0,1.0,4
-CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,,1,0.0,0.8125,0.8125,8
-O=C=Nc1cccc(c1C)N=C=O,,1,0.2394143961348044,0.2605856038651955,0.5,7
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-CCCCCCCCBr,,1,0.0,0.8333333333333334,0.8333333333333334,2
-O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C,,,,,0.15,0
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-Fc1cnc2c(c1)ccc1c2cccc1,,1,0.3176132612458291,0.4516175079849401,0.7692307692307693,8
-OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O,,0,0.7368421052631577,0.0,0.7368421052631579,9
-[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.04758851333273879,0.8524114866672613,0.9,40
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-N#C/C(=C\c1ccco1)/C(=O)OC,,0,0.3104575163398693,0.27777777777777773,0.5882352941176471,2
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-COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2,,1,0.0,0.6956521739130435,0.6956521739130435,8
-OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C,,0,0.6538461538461537,0.0,0.6538461538461539,5
-CCOc1cc(ccc1OCC)NC(=O)OC(C)C,,0,0.2051334222542226,0.19486657774577737,0.4,21
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-[O-][N+](=O)c1ccccc1C(=O)N,,1,0.12257980067061765,0.5202773421865252,0.6428571428571429,466
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-O=C1CCc2c1c1ccc3c(c1cc2)cccc3,,0,0.5677084357728694,0.27844541038097675,0.8461538461538461,3
-OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O,,0,0.7727272727272727,0.0,0.7727272727272727,2
-OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,,1,0.1015646439667036,0.7219647677980023,0.8235294117647058,25
-O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,,1,0.23443634324172744,0.4322303234249392,0.6666666666666666,3
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-[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,,1,0.0,0.7058823529411765,0.7058823529411765,12
-CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C,,1,0.0,1.0,1.0,2
-CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,,0,0.3294125243648414,0.1533460963248138,0.4827586206896552,16
-CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C,,0,0.3333333333333333,0.0,0.3333333333333333,10
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F,,0,0.4303396253889971,0.033946088896717186,0.4642857142857143,11
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-ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl,,0,0.5833333333333333,0.41666666666666663,1.0,2
-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
-Cc1ccccc1Br,,0,0.2602091784481,0.23979082155190004,0.5,113
-Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,,0,0.4554815949449838,0.21118507172168285,0.6666666666666666,16
-CC(C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C,,0,0.7552618697993148,0.24473813020068524,1.0,6
-N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N,,0,0.3909892849814016,0.14747225348013682,0.5384615384615384,29
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-BrCCCCBr,,1,0.0,0.7500000000000001,0.75,2
-NS(=O)(=O)c1ncn[nH]1,,0,0.38461538461538464,0.0,0.38461538461538464,2
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-BrCCBr,,0,0.125,0.125,0.25,2
-c1ccc(cc1)c1ccc(cc1)CC1CO1,,1,0.0,1.0,1.0,9
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-Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],,0,0.590213644154327,0.29867524473456186,0.8888888888888888,21
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-O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1,,0,0.6500000000000001,0.0,0.65,3
-Clc1cccc(c1)Br,,0,0.5473122543519457,0.2026877456480543,0.75,134
-CC(C#N)O,,,,,0.14285714285714285,0
-Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,,0,0.5014925373134329,0.22578018995929447,0.7272727272727273,4
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-CC(=O)OCC12OOC2(C)c2c(O1)cccc2,,1,0.21394007072399035,0.39717104038712087,0.6111111111111112,3
-CCCCCl,,0,0.8333333333333334,0.0,0.8333333333333334,2
-ClC(=O)c1c(Cl)cccc1Cl,,0,0.4201960098906436,0.27980399010935636,0.7,52
-[O-][N+](=O)NC(=N)N(N=O)CCCC,,1,0.0,0.9285714285714286,0.9285714285714286,4
-[CH-]1N=c2c(=C([N+]1=O)N)ncn2C,,,,,0.3333333333333333,1
-Cc1ccc(o1)C,,,,,0.13333333333333333,0
-[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+],,1,0.11091104772274048,0.38908895227725954,0.5,338
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-O=C1c2ccccc2C(=O)c2c1ccc(c2N)N,,1,0.0,0.7272727272727274,0.7272727272727273,5
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-[O-][N+](=O)c1c(C)ccc2c1cccc2,,1,0.18282146712289377,0.46003567573424914,0.6428571428571429,14
-CCOP(=O)(SCCN(C(C)C)C(C)C)C,,,,,0.13333333333333333,0
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,,0,0.4,0.0,0.4,4
-Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8,0.8,18
-O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3,,1,0.06851578029453662,0.9314842197054634,1.0,17
-COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],,0,0.5185185185185185,0.0,0.5185185185185185,2
-Clc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.2142857142857143,0.7857142857142858,1.0,4
-CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,,0,0.6470588235294118,0.0,0.6470588235294118,2
-NNC(=O)c1ccncc1,,0,0.2727272727272727,0.0,0.2727272727272727,4
-CC[Si](CC)(Cl)Cl,,,,,0.0,0
-CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.6875,0.6875,11
-ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,,1,0.092,0.2413333333333333,0.3333333333333333,5
-CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,,1,0.22216207495752058,0.2778379250424794,0.5,46
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-OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2,,0,1.0,0.0,1.0,6
-O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,,1,0.0,0.8636363636363636,0.8636363636363636,2
-O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C(=O)O)C,,0,1.0,0.0,1.0,2
-[O-][N+](=O)c1ccccc1Br,,1,0.0,0.7272727272727273,0.7272727272727273,3
-[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.7333333333333333,0.7333333333333333,16
-CCOc1cccc2c1nccc2,,1,0.21577187805518339,0.355656693373388,0.5714285714285714,148
-CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O,,1,0.0,0.8235294117647058,0.8235294117647058,7
-N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C,,0,1.0,0.0,1.0,2
-Cc1cccc(c1)N.Cl,,1,0.40250510168179576,0.486383787207093,0.8888888888888888,5
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-OCc1c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.3909710391822828,0.6090289608177173,1.0,5
-c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,,1,0.19431578914628456,0.7147751199446245,0.9090909090909091,15
-O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],,1,0.0,0.8235294117647058,0.8235294117647058,9
-O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,,1,0.46549441806499586,0.5345055819350042,1.0,14
-[O-][N+](=O)c1ccc2c(c1)cccc2,,1,0.08651365278626649,0.8134863472137335,0.9,81
-ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl,,0,0.42857142857142855,0.0,0.42857142857142855,6
-ONc1ccc(c(c1)[N+](=O)[O-])C,,1,0.13893213892397888,0.3610678610760211,0.5,142
-[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O,,1,0.05160324595303094,0.4189849893410867,0.47058823529411764,84
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-[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,,1,0.0,0.7222222222222222,0.7222222222222222,7
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-[O-][N+](=O)c1cccc2c1c1ccccc1o2,,1,0.0,0.7142857142857143,0.7142857142857143,7
-Cn1cnc2c1c(=O)[nH]c(=O)n2C,,0,0.3953163701868948,0.20468362981310512,0.6,4
-OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C,,0,0.36358447488584467,0.17808219178082194,0.5416666666666666,3
-NN1C(=O)c2c(C1=O)cccc2,,0,0.2629583894402506,0.18148605500419387,0.4444444444444444,21
-O=CC(=O)c1ccccc1,,0,0.32551644985057376,0.1744835501494262,0.5,39
-OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,,0,0.5633758448203444,0.18662415517965558,0.75,17
-Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,,1,0.22498498254841096,0.32046956290613443,0.5454545454545454,135
-OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)O)N)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)S(=O)(=O)O.[Na+].[Na+],,1,0.13191653822673563,0.8226289163187189,0.9545454545454546,12
-OCCNC(=O)N(CCCl)N=O,,1,0.0,0.6923076923076923,0.6923076923076923,24
-[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,,0,0.5714285714285714,0.0,0.5714285714285714,4
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-COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,,1,0.0,0.6956521739130435,0.6956521739130435,8
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-[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1,,1,0.03018513124402057,0.9698148687559793,1.0,83
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-[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C,,1,0.0,0.65,0.65,2
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-[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,,1,0.08219321956896036,0.6020173067468291,0.6842105263157895,38
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