path: root/nch/data/02/RAT_orig-features.csv

InChI,XLogP,ALogp2,nAtomP,ALogP,nB,AMR,nAtom,MLogP,nRotB
"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",3.7260000705719,20.239200592041,2.0,4.4987998008728,25.0,83.1997985839844,21.0,1.35000002384186,0.0
"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",6.35799980163574,34.2224998474121,0.0,5.84999990463257,26.0,92.3588027954102,22.0,1.24000000953674,0.0
"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",1.76800000667572,2.24940013885498,12.0,-1.49979996681213,13.0,8.44419956207275,22.0,2.33999991416931,0.0
"InChI=1S/C10H10N4O3S/c1-6(2)12-13-10-11-7(5-18-10)8-3-4-9(17-8)14(15)16/h3-5H,1-2H3,(H,11,13)",3.02099990844727,0.0135256899520755,16.0,-0.116300001740456,19.0,33.0503005981445,28.0,1.67999994754791,4.0
"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",2.9300000667572,0.527076005935669,8.0,0.726000010967255,13.0,22.3738994598389,22.0,2.33999991416931,2.0
"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",1.53299999237061,0.011214810423553,8.0,-0.105899997055531,14.0,23.5818004608154,23.0,2.23000001907349,2.0
"InChI=1S/C10H12N4O5/c15-6-5-12-3-4-13(10(12)16)11-7-8-1-2-9(19-8)14(17)18/h1-2,7,15H,3-6H2",0.437000006437302,1.62945222854614,14.0,-1.27649998664856,20.0,43.4118995666504,31.0,1.57000005245209,5.0
"InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3",3.2960000038147,0.227529004216194,8.0,-0.476999998092651,13.0,21.1478004455566,24.0,2.33999991416931,2.0
"InChI=1S/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2",1.73399996757507,1.03347551822662,6.0,-1.01660001277924,15.0,25.5020008087158,27.0,2.11999988555908,2.0
"InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3",0.605000019073486,0.267185598611832,8.0,-0.51690000295639,15.0,31.8728008270264,28.0,2.00999999046326,6.0
"InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)",-0.122000001370907,1.28323578834534,4.0,-1.1327999830246,21.0,50.312198638916,34.0,1.57000005245209,2.0
"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",2.60800004005432,0.0161036103963852,10.0,0.126900002360344,13.0,25.5104007720947,26.0,2.23000001907349,3.0
"InChI=1S/C10H14N2O2/c1-8(12(2)11-14)10(13)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3",2.4210000038147,0.271753698587418,6.0,-0.52130001783371,14.0,29.6128997802734,28.0,2.11999988555908,4.0
"InChI=1S/C10H14N2O4S/c1-9-3-5-10(6-4-9)17(14,15)16-8-7-12(2)11-13/h3-6H,7-8H2,1-2H3",1.03199994564056,0.0680688098073006,10.0,0.260899990797043,17.0,39.2720985412598,31.0,1.78999996185303,6.0
"InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3",0.648000001907349,1.18069958686829,6.0,-1.08659994602203,15.0,30.8516998291016,30.0,2.00999999046326,6.0
"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3",3.72900009155273,4.58987760543823,2.0,2.14240002632141,10.0,46.0152015686035,26.0,2.55999994277954,1.0
"InChI=1S/C10H22N2O/c1-3-5-7-9-12(11-13)10-8-6-4-2/h3-10H2,1-2H3",3.56299996376038,2.94465589523315,3.0,-1.71599996089935,12.0,47.3484992980957,35.0,2.23000001907349,9.0
"InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)",1.56900000572205,1.05144512653351,3.0,-1.02540004253387,16.0,34.0446014404297,28.0,2.11999988555908,0.0
"InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2",2.76999998092651,7.41854190826416,5.0,2.72370004653931,19.0,77.7978973388672,27.0,1.67999994754791,3.0
"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",3.8529999256134,0.562350034713745,11.0,-0.749899983406067,12.0,4.22209978103638,20.0,2.45000004768372,0.0
"InChI=1S/C10H9N3O3/c1-6-5-7(2)12-10(11-6)8-3-4-9(16-8)13(14)15/h3-5H,1-2H3",2.51799988746643,0.46009087562561,14.0,0.678300023078918,17.0,15.9699001312256,25.0,1.89999997615814,2.0
"InChI=1S/C10HCl11/c11-2-1-3(12)5(14)4(1,13)10(20,21)7(2,16)8(5,17)6(2,15)9(3,18)19/h1H",5.97900009155273,28.6899490356445,0.0,5.35629987716675,25.0,88.0130996704102,22.0,1.35000002384186,0.0
"InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)",2.85199999809265,0.134835839271545,14.0,-0.36719998717308,17.0,16.8964004516602,25.0,2.23000001907349,0.0
"InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)",1.86600005626678,0.00364816002547741,3.0,-0.0604000017046928,17.0,41.2084999084473,31.0,2.23000001907349,0.0
"InChI=1S/C11H10N6O5/c1-5(18)12-10-14-9(15-11(16-10)13-6(2)19)7-3-4-8(22-7)17(20)21/h3-4H,1-2H3,(H2,12,13,14,15,16,18,19)",1.70799994468689,0.118404813110828,20.0,-0.344099998474121,23.0,32.3064994812012,32.0,1.46000003814697,4.0
"InChI=1S/C11H11N3O3/c12-10(15)6-9-11(16)17-13-14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2-,12,13,15,16)/p+1",1.87100005149841,0.673876821994781,6.0,-0.820900022983551,18.0,33.0758018493652,33.0,2.00999999046326,4.0
"InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)",2.33800005912781,0.00522729009389877,14.0,0.0723000019788742,18.0,22.6289005279541,27.0,2.11999988555908,0.0
"InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)",3.03500008583069,2.28010010719299,8.0,-1.50999999046326,17.0,26.8635005950928,31.0,2.11999988555908,2.0
"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",2.00799989700317,0.233868956565857,10.0,-0.483599990606308,15.0,29.8819999694824,28.0,2.33999991416931,1.0
"InChI=1S/C11H13N5O4/c1-15(2)7-12-11-14-13-9(20-11)5-3-8-4-6-10(19-8)16(17)18/h3-6H,7H2,1-2H3,(H,12,14)",2.2260000705719,0.695222437381744,10.0,-0.83380001783371,21.0,49.9392013549805,35.0,1.67999994754791,5.0
"InChI=1S/C11H14N2O4/c1-8(2)16-9-6-4-5-7-10(9)17-11(14)13(3)12-15/h4-8H,1-3H3",2.65799999237061,0.0985332131385803,13.0,0.313899993896484,17.0,37.4609985351562,31.0,2.00999999046326,6.0
"InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)",4.34600019454956,0.42968025803566,6.0,0.655499994754791,17.0,31.8826007843018,31.0,2.00999999046326,7.0
"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3",3.00300002098083,0.855809986591339,8.0,0.925100028514862,13.0,29.5333995819092,27.0,2.45000004768372,4.0
"InChI=1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)",-1.40199995040894,7.55260324478149,5.0,-2.74819993972778,20.0,62.8157997131348,35.0,1.78999996185303,4.0
"InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19)",1.34500002861023,0.273424416780472,7.0,-0.522899985313416,21.0,64.0654983520508,40.0,1.57000005245209,9.0
"InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)",2.89299988746643,10.5449571609497,3.0,-3.24729990959167,13.0,43.9956016540527,37.0,2.33999991416931,10.0
"InChI=1S/C11H24N2O/c1-3-4-5-6-7-8-9-10-11-13(2)12-14/h3-11H2,1-2H3",4.48899984359741,5.07420682907104,3.0,-2.2525999546051,13.0,48.2574996948242,38.0,2.33999991416931,10.0
"InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)",2.62199997901917,0.0269616395235062,18.0,-0.164199993014336,19.0,23.6989002227783,26.0,1.89999997615814,4.0
"InChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)",2.26799988746643,0.0667705610394478,14.0,0.258399993181229,16.0,37.6587982177734,25.0,2.11999988555908,4.0
"InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2",2.89199995994568,0.000125439997646026,14.0,-0.0111999996006489,17.0,19.6753997802734,26.0,2.33999991416931,1.0
"InChI=1S/C12H10ClNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2",3.75,0.0255040898919106,14.0,-0.159700006246567,16.0,11.4568004608154,25.0,2.45000004768372,2.0
"InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",4.23400020599365,0.196869686245918,15.0,-0.443699985742569,16.0,4.74289989471436,25.0,2.45000004768372,3.0
"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H",5.06300020217896,0.211876094341278,13.0,-0.460299998521805,14.0,2.56459999084473,23.0,2.67000007629395,1.0
"InChI=1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)",2.57299995422363,0.194392815232277,7.0,-0.4408999979496,17.0,22.5443992614746,27.0,2.45000004768372,0.0
"InChI=1S/C12H11N3/c1-7-6-9-8-4-2-3-5-10(8)14-12(9)15-11(7)13/h2-6H,1H3,(H3,13,14,15)",2.93600010871887,0.0194323603063822,7.0,0.139400005340576,17.0,22.807300567627,27.0,2.45000004768372,0.0
"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)",4.6729998588562,0.0553190410137177,14.0,0.235200002789497,16.0,15.2441997528076,26.0,2.45000004768372,2.0
"InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H",5.67000007629395,0.706944644451141,14.0,-0.840799987316132,15.0,6.59999990463257,26.0,2.55999994277954,3.0
"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",3.12199997901917,2.24940013885498,14.0,-1.49979996681213,15.0,8.44419956207275,26.0,2.55999994277954,1.0
"InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2",2.62400007247925,2.73538517951965,15.0,-1.65390002727509,16.0,10.0633001327515,27.0,2.45000004768372,2.0
"InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2",1.23300004005432,3.70562505722046,17.0,-1.92499995231628,18.0,17.0858001708984,29.0,2.23000001907349,2.0
"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",3.76099991798401,1.26247692108154,8.0,-1.12360000610352,18.0,34.4664001464844,29.0,2.23000001907349,2.0
"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",1.13199996948242,0.0284596905112267,9.0,0.168699994683266,18.0,39.5200996398926,31.0,2.23000001907349,2.0
"InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2",2.95499992370605,0.826644659042358,7.0,-0.909200012683868,16.0,16.237699508667,27.0,2.45000004768372,2.0
"InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2",0.744000017642975,0.864714026451111,11.0,-0.929899990558624,20.0,66.2043991088867,30.0,2.23000001907349,3.0
"InChI=1S/C12H14N2O/c1-9-8-12(2,3)14(13-15)11-7-5-4-6-10(9)11/h4-8H,1-3H3",3.44000005722046,1.9446302652359,11.0,1.39450001716614,16.0,37.0256996154785,29.0,2.45000004768372,1.0
"InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2",0.639999985694885,8.99760055541992,16.0,-2.99959993362427,17.0,16.8883991241455,30.0,2.33999991416931,1.0
"InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2",1.182000041008,0.449972629547119,8.0,-0.670799970626831,18.0,32.1209983825684,30.0,2.33999991416931,6.0
"InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3",3.21000003814697,2.09062671661377,7.0,1.44589996337891,16.0,37.2849006652832,31.0,2.33999991416931,5.0
"InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)",2.76900005340576,1.71479022502899,9.0,-1.30949997901917,16.0,39.6456985473633,35.0,2.33999991416931,6.0
"InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3",0.800999999046326,0.650442242622375,8.0,-0.806500017642975,16.0,38.6044006347656,35.0,2.33999991416931,4.0
"InChI=1S/C12H26N2O/c1-3-4-5-6-7-8-9-10-11-12-14(2)13-15/h3-12H2,1-2H3",5.05800008773804,6.45464849472046,3.0,-2.54060006141663,14.0,51.1691017150879,41.0,2.45000004768372,11.0
"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",3.35999989509583,2.68304395675659,5.0,-1.63800001144409,16.0,60.3110008239746,44.0,2.23000001907349,12.0
"InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3",1.43499994277954,0.0399200394749641,11.0,-0.199799999594688,18.0,24.6411991119385,26.0,2.33999991416931,1.0
"InChI=1S/C12H9N3O3S/c16-12-7-3-1-2-4-8(7)13-11(14-12)9-5-6-10(19-9)15(17)18/h1-6,11,13H,(H,14,16)",3.32699990272522,0.14508481323719,10.0,-0.380899995565414,21.0,25.6646995544434,28.0,2.00999999046326,2.0
"InChI=1S/C12H9NO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H,13H2",3.03299999237061,0.817215979099274,14.0,-0.903999984264374,16.0,5.84119987487793,23.0,2.55999994277954,0.0
"InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2",4.86499977111816,0.00611524004489183,13.0,0.0781999975442886,17.0,12.6166000366211,24.0,2.45000004768372,1.0
"InChI=1S/C13H11NO2/c1-15-13-6-9-8-4-2-3-5-11(8)16-12(9)7-10(13)14/h2-7H,14H2,1H3",2.58899998664856,0.913553655147552,15.0,-0.955799996852875,18.0,13.1569995880127,27.0,2.55999994277954,1.0
"InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)",0.569999992847443,0.328902244567871,11.0,-0.573499977588654,21.0,41.2597007751465,32.0,2.23000001907349,2.0
"InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2",3.46099996566772,0.1980250030756,7.0,0.444999992847443,18.0,24.2763996124268,29.0,2.45000004768372,2.0
"InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2",0.767000019550323,0.0695904418826103,6.0,0.263799995183945,24.0,21.8330001831055,34.0,1.89999997615814,5.0
"InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)",4.9539999961853,0.134835839271545,16.0,-0.36719998717308,19.0,16.8964004516602,29.0,2.45000004768372,1.0
"InChI=1S/C13H13N3/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12/h3-6,16H,1-2H3,(H2,14,15)",2.8659999370575,0.0327248089015484,7.0,-0.180899992585182,18.0,27.3493003845215,30.0,2.55999994277954,0.0
"InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)",3.59400010108948,1.53041636943817,7.0,1.23710000514984,19.0,44.3660011291504,32.0,2.33999991416931,4.0
"InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2",3.69099998474121,1.08910095691681,7.0,-1.04359996318817,16.0,13.0452003479004,29.0,2.67000007629395,2.0
"InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,16-17H,1-3H3",2.54999995231628,0.000823689973913133,13.0,-0.0286999996751547,19.0,63.5586013793945,32.0,2.33999991416931,0.0
"InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2",1.02499997615814,0.19412836432457,14.0,-0.440600007772446,25.0,57.0368995666504,39.0,1.78999996185303,5.0
"InChI=1S/C13H17N3O2/c1-10-8-15(14-18)9-11(2)16(10)13(17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3",3.05200004577637,0.523596942424774,9.0,-0.723599970340729,19.0,44.1161994934082,35.0,2.33999991416931,3.0
"InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)",0.514999985694885,0.215110436081886,7.0,0.463800013065338,19.0,52.6076011657715,37.0,2.23000001907349,8.0
"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3",1.17299997806549,0.631866037845612,7.0,-0.794900000095367,17.0,43.3166007995605,38.0,2.45000004768372,5.0
"InChI=1S/C13H28N2O/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16/h3-13H2,1-2H3",5.6269998550415,8.00097751617432,3.0,-2.82859992980957,15.0,54.0806999206543,44.0,2.55999994277954,12.0
"InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2",5.86100006103516,0.16777215898037,15.0,0.409599989652634,18.0,7.48680019378662,25.0,2.55999994277954,1.0
"InChI=1S/C14H12FNO/c1-10(17)16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,1H3,(H,16,17)",4.97399997711182,0.166464000940323,15.0,0.407999992370605,18.0,14.7733001708984,29.0,2.67000007629395,2.0
"InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2",-0.889999985694885,12.4411401748657,20.0,-3.5271999835968,22.0,27.5804004669189,32.0,2.33999991416931,0.0
"InChI=1S/C14H12N4O3S/c19-8-7-15-13-9-3-1-2-4-10(9)16-14(17-13)11-5-6-12(22-11)18(20)21/h1-6,19H,7-8H2,(H,15,16,17)",2.60400009155273,0.778100430965424,10.0,-0.882099986076355,24.0,37.657600402832,36.0,2.11999988555908,4.0
"InChI=1S/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)",0.686999976634979,0.22155849635601,9.0,-0.470699995756149,22.0,22.1777000427246,32.0,2.33999991416931,3.0
"InChI=1S/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)",6.07000017166138,0.00514088990166783,15.0,-0.0716999992728233,17.0,13.9007997512817,29.0,2.77999997138977,2.0
"InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)",2.97399997711182,3.82241606712341,9.0,1.95510005950928,22.0,59.7943992614746,39.0,2.23000001907349,4.0
"InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3",3.49900007247925,0.147456005215645,14.0,-0.38400000333786,18.0,17.1105995178223,30.0,2.77999997138977,1.0
"InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3",5.08300018310547,0.285262823104858,15.0,0.534099996089935,18.0,15.226300239563,32.0,2.67000007629395,2.0
"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3",5.48799991607666,0.0474368408322334,15.0,0.217800006270409,18.0,14.2913999557495,32.0,2.67000007629395,3.0
"InChI=1S/C14H15N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,17,18)",2.60400009155273,0.511224985122681,14.0,0.714999973773956,21.0,46.2789993286133,34.0,2.45000004768372,1.0
"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",3.34599995613098,0.0465696416795254,14.0,-0.215800002217293,17.0,19.4484004974365,32.0,2.77999997138977,1.0
"InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3",1.81200003623962,2.57089161872864,16.0,-1.60339999198914,19.0,23.0757999420166,34.0,2.55999994277954,3.0
"InChI=1S/C14H18ClNO4S/c1-9-5-10(2)8-16(7-9)21(19,20)11-3-4-13(15)12(6-11)14(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)",2.29999995231628,0.00633616000413895,13.0,-0.0795999988913536,22.0,55.3368988037109,39.0,2.23000001907349,3.0
"InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)",4.29199981689453,1.24902975559235,7.0,1.11759996414185,19.0,52.5234985351562,38.0,2.45000004768372,9.0
"InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3",2.95000004768372,0.733420968055725,7.0,0.85640001296997,19.0,39.119499206543,37.0,2.55999994277954,6.0
"InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2",3.49000000953674,0.250100016593933,17.0,0.500100016593933,21.0,32.1123008728027,26.0,2.45000004768372,0.0
"InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H",2.68899989128113,0.975946426391602,17.0,-0.987900018692017,19.0,13.2566003799438,25.0,2.67000007629395,0.0
"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H",1.30400002002716,2.09728312492371,18.0,-1.4481999874115,20.0,15.8212003707886,26.0,2.55999994277954,0.0
"InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H",1.19200003147125,3.64237213134766,19.0,-1.90849995613098,21.0,18.385799407959,27.0,2.45000004768372,0.0
"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H",7.01999998092651,9.87530612945557,6.0,3.14249992370605,20.0,35.7430992126465,28.0,2.45000004768372,3.0
"InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2",2.62199997901917,1.63200628757477,17.0,-1.2775000333786,19.0,14.9140996932983,26.0,2.67000007629395,0.0
"InChI=1S/C15H10F3NO/c16-15(17,18)14(20)19-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2,(H,19,20)",5.91900014877319,0.845480263233185,15.0,0.91949999332428,22.0,18.4771003723145,30.0,2.55999994277954,3.0
"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",0.0280000008642673,8.56674385070801,11.0,-2.92689990997314,24.0,26.5088005065918,34.0,2.33999991416931,1.0
"InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3",2.73399996757507,0.403860241174698,17.0,-0.635500013828278,20.0,20.4162006378174,29.0,2.77999997138977,0.0
"InChI=1S/C15H11NO2/c1-9(17)16-10-6-7-12-11-4-2-3-5-13(11)15(18)14(12)8-10/h2-8H,1H3,(H,16,17)",4.04500007629395,0.112560249865055,17.0,-0.335500001907349,20.0,19.2467994689941,29.0,2.77999997138977,1.0
"InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)",5.80700016021729,0.147840246558189,15.0,0.384499996900558,19.0,18.5018005371094,30.0,2.89000010490417,1.0
"InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3",4.67600011825562,0.395640999078751,16.0,-0.629000008106232,20.0,20.0314998626709,31.0,2.77999997138977,2.0
"InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,17H,1-2H3,(H,16,19)",3.38599991798401,0.0943104103207588,18.0,0.307099997997284,21.0,53.9188995361328,35.0,2.55999994277954,3.0
"InChI=1S/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3",5.81099987030029,0.739256024360657,15.0,0.859799981117249,19.0,19.7935009002686,35.0,2.77999997138977,3.0
"InChI=1S/C15H17N5O/c1-2-21-9-8-12-13(11-6-4-3-5-7-11)19-15(16)20-14(12)17-10-18-20/h3-7,10H,2,8-9H2,1H3,(H2,16,19)",3.8050000667572,0.816854417324066,6.0,-0.903800010681152,23.0,36.6338005065918,40.0,2.45000004768372,5.0
"InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3",3.91499996185303,0.0577921606600285,7.0,0.24040000140667,18.0,24.0494003295898,35.0,2.89000010490417,2.0
"InChI=1S/C15H18N4O/c1-3-18(4-2)15-7-5-13(6-8-15)16-17-14-9-11-19(20)12-10-14/h5-12H,3-4H2,1-2H3",3.86500000953674,0.483442097902298,16.0,0.695299983024597,21.0,24.3218994140625,38.0,2.55999994277954,5.0
"InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)",-0.252000004053116,1.79077923297882,10.0,-1.33819997310638,27.0,81.9337005615234,42.0,2.11999988555908,4.0
"InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)",3.74799990653992,2.52905416488647,7.0,1.59029996395111,18.0,45.9565010070801,40.0,2.77999997138977,6.0
"InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3",3.91400003433228,2.97804045677185,7.0,1.7257000207901,21.0,61.6603012084961,44.0,2.45000004768372,9.0
"InChI=1S/C15H32N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h3-15H2,1-2H3",6.7649998664856,11.5913009643555,3.0,-3.40459990501404,17.0,59.9039001464844,50.0,2.77999997138977,14.0
"InChI=1S/C15H9NO4/c1-8-6-7-11-12(13(8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3",3.65100002288818,0.00459684012457728,19.0,0.0678000003099442,22.0,19.0799007415771,29.0,2.55999994277954,1.0
"InChI=1S/C16H12ClNO2/c1-2-16(20-15(18)19,12-6-4-3-5-7-12)13-8-10-14(17)11-9-13/h1,3-11H,(H2,18,19)",5.83400011062622,2.86794233322144,6.0,1.69350004196167,21.0,25.5104999542236,32.0,2.77999997138977,4.0
"InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,17H",6.06400012969971,0.183783695101738,19.0,-0.428700000047684,21.0,25.4925994873047,31.0,2.89000010490417,2.0
"InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3",6.3899998664856,1.8856782913208,20.0,-1.37320005893707,23.0,29.5146007537842,34.0,2.55999994277954,5.0
"InChI=1S/C16H14N4O3S/c21-20(22)14-6-5-13(24-14)15-17-12-4-2-1-3-11(12)16(18-15)19-7-9-23-10-8-19/h1-6H,7-10H2",3.39000010490417,0.202050253748894,19.0,0.449499994516373,27.0,34.0452003479004,38.0,2.33999991416931,3.0
"InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2",0.503000020980835,5.80424451828003,9.0,-2.40919995307922,25.0,29.9361991882324,36.0,2.55999994277954,0.0
"InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2",6.27099990844727,0.130754560232162,10.0,-0.361600011587143,20.0,25.5445995330811,34.0,2.89000010490417,5.0
"InChI=1S/C16H16N2O4S/c1-11(19)17-13-3-7-15(8-4-13)23(21,22)16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)",2.95900011062622,0.32330596446991,21.0,-0.568599998950958,24.0,36.4431991577148,39.0,2.45000004768372,4.0
"InChI=1S/C16H16N4O4S/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2",2.37199997901917,0.100488997995853,19.0,-0.31700000166893,27.0,37.5553016662598,41.0,2.23000001907349,7.0
"InChI=1S/C16H17NO2/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h3-11H,17H2,1-2H3",4.19600009918213,0.148764491081238,17.0,-0.385699987411499,20.0,29.1723003387451,36.0,2.89000010490417,4.0
"InChI=1S/C16H19ClN4O2S/c1-10-4-3-5-12(11(10)2)19-14-8-13(17)20-16(21-14)24-9-15(23)18-6-7-22/h3-5,8,22H,6-7,9H2,1-2H3,(H,18,23)(H,19,20,21)",2.47300004959106,2.10830402374268,9.0,1.45200002193451,25.0,72.8536987304688,47.0,2.33999991416931,6.0
"InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3",0.0179999992251396,0.321942746639252,3.0,-0.567399978637695,25.0,78.9782028198242,46.0,2.45000004768372,0.0
"InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3",0.700999975204468,0.68989634513855,11.0,-0.830600023269653,27.0,53.9277992248535,37.0,2.67000007629395,1.0
"InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,18H,1H3",6.9210000038147,0.0277888905256987,22.0,0.166700005531311,25.0,33.880500793457,36.0,2.67000007629395,3.0
"InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3",1.0,1.96084010601044,11.0,-1.40030002593994,27.0,52.9067001342773,39.0,2.67000007629395,1.0
"InChI=1S/C17H15NO2/c1-11(19)18(12(2)20)17-9-5-8-15-14-7-4-3-6-13(14)10-16(15)17/h3-9H,10H2,1-2H3",5.60099983215332,0.0796932876110077,17.0,-0.282299995422363,22.0,27.832799911499,35.0,3.0,3.0
"InChI=1S/C17H17ClO3/c1-17(2,16(19)20-3)21-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3",5.1729998588562,1.42922019958496,13.0,1.19550001621246,22.0,32.9911003112793,38.0,2.89000010490417,5.0
"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",1.09800004959106,0.449972629547119,9.0,0.670799970626831,26.0,39.5131988525391,42.0,2.55999994277954,5.0
"InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3",3.60899996757507,0.0295152403414249,16.0,0.171800002455711,21.0,33.9287986755371,40.0,3.0,4.0
"InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3",4.0149998664856,0.108900003135204,16.0,0.330000013113022,21.0,35.1859016418457,41.0,3.0,4.0
"InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3",4.94899988174438,0.795307219028473,7.0,0.891799986362457,20.0,33.1837997436523,41.0,3.10999989509583,4.0
"InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3",4.49900007247925,0.0583222508430481,6.0,0.241500005125999,21.0,33.3703994750977,42.0,3.0,6.0
"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",3.18300008773804,0.0457959994673729,7.0,0.214000001549721,22.0,38.6417999267578,44.0,2.89000010490417,7.0
"InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3",1.72200000286102,2.14710402488708,18.0,-1.46529996395111,28.0,35.6242980957031,36.0,2.77999997138977,1.0
"InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)",3.03299999237061,2.39073443412781,28.0,-1.54620003700256,30.0,52.8017997741699,42.0,2.33999991416931,6.0
"InChI=1S/C18H14N4O7S/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12/h1-11,19-20H,(H,27,28,29)",6.52899980545044,2.17710018157959,30.0,-1.47549998760223,32.0,23.2910003662109,44.0,2.11999988555908,7.0
"InChI=1S/C18H15N3O/c1-21(20-22)16-10-7-14(8-11-16)6-9-15-12-13-19-18-5-3-2-4-17(15)18/h2-13H,1H3",5.81799983978271,0.208209693431854,21.0,0.456299990415573,24.0,24.672399520874,37.0,3.0,4.0
"InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-9-13(28(22,23)24)5-4-12(14)8-16(18(17)21)29(25,26)27/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27)",2.6340000629425,0.322396844625473,27.0,-0.567799985408783,31.0,57.7383995056152,45.0,2.23000001907349,4.0
"InChI=1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27)",2.30399990081787,0.454950243234634,27.0,-0.674499988555908,31.0,57.6632995605469,45.0,2.23000001907349,4.0
"InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)",2.60500001907349,2.26924085617065,12.0,-1.50639998912811,27.0,65.9250030517578,47.0,2.67000007629395,5.0
"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3",5.66200017929077,0.0529920384287834,16.0,-0.230199992656708,21.0,33.7085990905762,40.0,3.22000002861023,4.0
"InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3",6.54899978637695,0.423410475254059,7.0,0.650699973106384,22.0,38.2780990600586,43.0,3.10999989509583,8.0
"InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3",0.137999996542931,0.0552720092236996,5.0,0.235100001096725,27.0,88.9273986816406,48.0,2.67000007629395,1.0
"InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3",0.5,0.0775065571069717,5.0,-0.278400003910065,27.0,88.6892013549805,50.0,2.67000007629395,1.0
"InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3",-1.13999998569489,0.766325175762177,5.0,-0.875400006771088,28.0,86.7670974731445,51.0,2.55999994277954,1.0
"InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)",3.75799989700317,0.0853808373212814,18.0,0.292199999094009,27.0,37.8739013671875,41.0,2.89000010490417,5.0
"InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2",4.1710000038147,0.650603532791138,22.0,-0.806599974632263,24.0,43.4127006530762,39.0,3.22000002861023,2.0
"InChI=1S/C19H18N2O7S2/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28)",4.44099998474121,0.146459296345711,27.0,0.382699996232986,32.0,40.9096984863281,48.0,2.33999991416931,4.0
"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",5.66400003433228,2.83383560180664,18.0,-1.68340003490448,25.0,34.6782989501953,43.0,3.10999989509583,5.0
"InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3",6.59200000762939,0.467445701360703,12.0,-0.683700025081635,24.0,33.7296981811523,43.0,3.10999989509583,9.0
"InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3",1.02699995040894,0.153663992881775,5.0,0.391999989748001,27.0,94.714599609375,53.0,2.77999997138977,0.0
"InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3",0.0799999982118607,1.03347551822662,4.0,-1.01660001277924,29.0,93.2130966186523,54.0,2.67000007629395,0.0
"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3",3.03500008583069,0.0306250005960464,2.0,0.174999997019768,24.0,82.4268035888672,49.0,3.32999992370605,0.0
"InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)",2.18799996376038,6.56999444961548,7.0,-2.56319999694824,28.0,70.1884002685547,57.0,2.77999997138977,8.0
"InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3",3.76500010490417,1.94435131549835,8.0,-1.3944000005722,25.0,66.0001983642578,54.0,3.0,13.0
"InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",1.3309999704361,4.21563005447388,35.0,-2.05320000648499,38.0,58.2508010864258,49.0,2.00999999046326,5.0
"InChI=1S/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",1.66100001335144,5.7278847694397,35.0,-2.39330005645752,38.0,57.6535987854004,49.0,2.00999999046326,5.0
"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",4.90999984741211,1.68117153644562,9.0,-1.29659998416901,27.0,13.7238998413086,38.0,3.22000002861023,2.0
"InChI=1S/C20H16O8/c1-23-10-7-11-13(8-4-5-26-20(8)27-11)18-15(10)16(22)14-9(21)6-12(24-2)17(25-3)19(14)28-18/h4-8,20-21H,1-3H3",0.833999991416931,2.46144723892212,20.0,-1.56889998912811,32.0,50.2559013366699,44.0,2.77999997138977,3.0
"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)",4.59299993515015,0.0255680102854967,13.0,-0.159899994730949,30.0,52.5177993774414,46.0,2.77999997138977,5.0
"InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3",3.75,0.500839293003082,19.0,0.70770001411438,27.0,46.9622001647949,43.0,3.22000002861023,1.0
"InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)",7.44000005722046,0.0098604904487729,7.0,0.0992999970912933,25.0,38.6148986816406,45.0,3.32999992370605,4.0
"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3",4.66699981689453,0.364936798810959,7.0,0.604099988937378,25.0,60.8055992126465,46.0,3.44000005722046,0.0
"InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3",0.90499997138977,0.222029432654381,5.0,0.471199989318848,28.0,99.7536010742188,58.0,2.89000010490417,9.0
"InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3",10.3190002441406,0.58798223733902,18.0,0.766799986362457,25.0,15.2328996658325,37.0,3.76999998092651,0.0
"InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)",3.33100008964539,0.0576480105519295,6.0,-0.240099996328354,31.0,76.2964019775391,60.0,2.89000010490417,8.0
"InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3",1.22800004482269,0.515380382537842,7.0,0.717899978160858,30.0,103.52619934082,56.0,2.89000010490417,3.0
"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3",1.02100002765656,0.735649287700653,6.0,-0.857699990272522,29.0,97.1956024169922,54.0,3.22000002861023,2.0
"InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3",3.77500009536743,0.3070268034935,3.0,0.554099977016449,27.0,91.5783004760742,54.0,3.44000005722046,2.0
"InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3",5.11899995803833,0.578208148479462,5.0,0.760399997234344,27.0,91.8352966308594,56.0,3.44000005722046,0.0
"InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3",0.513999998569489,0.19412836432457,5.0,0.440600007772446,30.0,106.569602966309,62.0,2.89000010490417,10.0
"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3",3.98399996757507,1.76757025718689,4.0,1.32949995994568,28.0,93.5656967163086,53.0,3.54999995231628,2.0
"InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3",6.89799976348877,17.3388957977295,10.0,4.16400003433228,24.0,105.91429901123,56.0,3.66000008583069,7.0
"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3",8.5939998626709,0.208848997950554,6.0,-0.456999987363815,27.0,54.9981994628906,57.0,3.66000008583069,9.0
"InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)",4.95800018310547,0.251502245664597,17.0,-0.501500010490417,32.0,55.8894996643066,56.0,3.44000005722046,8.0
"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",9.04199981689453,3.17837572097778,12.0,-1.78279995918274,28.0,77.5813980102539,66.0,3.66000008583069,16.0
"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3",10.7559995651245,0.221276164054871,21.0,0.470400005578995,30.0,43.5638008117676,57.0,4.09999990463257,8.0
"InChI=1S/C26H36O6/c1-4-5-6-22-31-21-12-18-17-8-7-15-11-16(28)9-10-24(15,2)23(17)19(29)13-25(18,3)26(21,32-22)20(30)14-27/h9-11,17-19,21-23,27,29H,4-8,12-14H2,1-3H3",2.48300004005432,2.86320233345032,6.0,-1.69210004806519,36.0,114.62629699707,68.0,3.66000008583069,5.0
"InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3",9.63399982452393,19.0287895202637,3.0,-4.3621997833252,32.0,106.715103149414,83.0,3.76999998092651,26.0
"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",3.88199996948242,11.4000768661499,0.0,3.37639999389648,7.0,41.8779983520508,8.0,1.01999998092651,1.0
"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",0.570999979972839,0.931611061096191,3.0,0.965200006961823,5.0,22.619499206543,8.0,1.24000000953674,1.0
"InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2",2.40000009536743,3.43731594085693,0.0,1.85399997234344,5.0,16.7623996734619,8.0,1.24000000953674,1.0
"InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2",2.26300001144409,2.52619242668152,0.0,1.58940005302429,5.0,12.0193004608154,8.0,1.24000000953674,1.0
"InChI=1S/C2H3Br/c1-2-3/h2H,1H2",1.72500002384186,1.17939603328705,2.0,1.08599996566772,2.0,17.5953998565674,6.0,1.57000005245209,0.0
"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",1.54900002479553,1.00400400161743,2.0,1.00199997425079,2.0,14.7774000167847,6.0,1.57000005245209,0.0
"InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3",2.33200001716614,3.35842275619507,0.0,1.83259999752045,4.0,21.3824996948242,8.0,1.35000002384186,0.0
"InChI=1S/C2H3F/c1-2-3/h2H,1H2",1.08800005912781,0.294957607984543,2.0,0.543099999427795,2.0,10.1890001296997,6.0,1.57000005245209,0.0
"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",0.347000002861023,0.782163381576538,5.0,-0.884400010108948,6.0,18.7336006164551,12.0,1.24000000953674,0.0
"InChI=1S/C2H4O/c1-2-3/h2H,1H3",0.333999991416931,0.033306248486042,1.0,-0.182500004768372,2.0,11.7182998657227,7.0,1.57000005245209,0.0
"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",1.73599994182587,1.54132223129272,0.0,1.24150002002716,2.0,18.589599609375,8.0,1.57000005245209,0.0
"InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3",0.426999986171722,0.237558767199516,0.0,0.487399995326996,3.0,17.6518993377686,9.0,1.46000003814697,1.0
"InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)",-0.149000003933907,0.180880084633827,6.0,0.425300002098083,6.0,22.8313007354736,12.0,1.12999999523163,2.0
"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)",0.47299998998642,0.00026569000328891,9.0,-0.0163000002503395,9.0,25.9393005371094,15.0,0.800000011920929,4.0
"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",0.32600000500679,0.00514088990166783,3.0,-0.0716999992728233,3.0,13.9007997512817,9.0,1.46000003814697,0.0
"InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)",0.497000008821487,0.326612263917923,4.0,0.57150000333786,4.0,15.5243997573853,10.0,1.35000002384186,1.0
"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",-3.34999990463257,1.41967225074768,3.0,-1.19149994850159,4.0,16.0034008026123,10.0,1.35000002384186,1.0
"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",0.742999970912933,0.30869135260582,2.0,0.555599987506866,3.0,20.3145999908447,9.0,1.46000003814697,0.0
"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",-0.0759999975562096,0.0115777598693967,0.0,-0.107600003480911,2.0,12.555100440979,9.0,1.57000005245209,0.0
"InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H",2.81800007820129,5.27942514419556,0.0,2.29769992828369,6.0,21.816499710083,8.0,1.12999999523163,1.0
"InChI=1S/C32H24N6O14S4/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40/h1-14,35-36H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)",1.50600004196167,27.0753707885742,56.0,-5.20340013504028,61.0,101.91259765625,80.0,2.33999991416931,9.0
"InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",0.0160000007599592,37.5033760070801,58.0,-6.12400007247925,63.0,107.041801452637,82.0,2.11999988555908,9.0
"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)",3.7590000629425,0.235322013497353,9.0,0.485100001096725,49.0,126.259002685547,82.0,3.76999998092651,5.0
"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",2.89499998092651,0.196958437561989,12.0,-0.443800002336502,49.0,99.9578018188477,83.0,3.88000011444092,10.0
"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,39H,35-37H2,(H,45,46,47)(H,48,49,50)",7.25899982452393,16.822301864624,52.0,-4.10150003433228,57.0,59.4005012512207,79.0,3.22000002861023,9.0
"InChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",0.195999994874001,28.164249420166,58.0,-5.30700016021729,65.0,116.54419708252,88.0,2.33999991416931,11.0
"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",1.73099994659424,21.2023410797119,3.0,-4.60459995269775,49.0,161.808502197266,109.0,3.44000005722046,31.0
"InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3",5.7039999961853,0.754987180233002,7.0,0.868900001049042,48.0,146.226898193359,89.0,4.32000017166138,13.0
"InChI=1S/C37H30N4O10S3/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48/h4-21,40H,1-3H3,(H,43,44,45)(H,46,47,48)",8.20300006866455,0.000462249998236075,51.0,0.0215000007301569,59.0,73.8294982910156,84.0,3.66000008583069,10.0
"InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p+1",8.47500038146973,2.80629515647888,21.0,-1.67519998550415,51.0,86.0371017456055,84.0,4.42999982833862,11.0
"InChI=1S/C37H37N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)",5.90899991989136,0.00851929001510143,23.0,0.092299997806549,55.0,99.8731002807617,89.0,3.99000000953674,13.0
"InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)/p+1",7.35099983215332,2.82777857780457,22.0,-1.68159997463226,54.0,100.141700744629,92.0,4.53999996185303,12.0
"InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3",14.4919996261597,12.2990493774414,7.0,3.50699996948242,48.0,156.428894042969,103.0,5.19999980926514,14.0
"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",0.319999992847443,0.403860241174698,4.0,0.635500013828278,3.0,16.2707004547119,7.0,1.67999994754791,0.0
"InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)",0.790000021457672,0.0304502490907907,3.0,0.174500003457069,9.0,27.300199508667,14.0,1.12999999523163,1.0
"InChI=1S/C3H3N3O3/c7-2-1-6(5-9)3(8)4-2/h1H2,(H,4,7,8)",-0.976999998092651,0.420552253723145,8.0,-0.648500025272369,9.0,26.4381008148193,12.0,1.12999999523163,1.0
"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2",2.09899997711182,2.30493116378784,2.0,1.51820003986359,4.0,25.2765998840332,9.0,1.57000005245209,1.0
"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",3.0550000667572,6.2235279083252,0.0,2.49469995498657,5.0,35.636100769043,11.0,1.46000003814697,2.0
"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",2.37899994850159,4.8651123046875,0.0,2.2056999206543,5.0,29.6690998077393,11.0,1.46000003814697,2.0
"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2",0.611999988555908,0.316969007253647,0.0,0.563000023365021,5.0,20.056999206543,10.0,1.57000005245209,1.0
"InChI=1S/C3H5N3O/c1-2-6(3-4)5-7/h2H2,1H3",-0.0560000017285347,0.13972644507885,5.0,0.373800009489059,6.0,25.3031997680664,12.0,1.35000002384186,2.0
"InChI=1S/C3H5N3O4/c4-3(9)6(5-10)1-2(7)8/h1H2,(H2,4,9)(H,7,8)",-0.767000019550323,0.0140659604221582,6.0,-0.118600003421307,9.0,28.9158992767334,15.0,1.01999998092651,4.0
"InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2",0.976000010967255,0.00487203989177942,4.0,-0.0697999969124794,14.0,25.5303001403809,20.0,0.469999998807907,8.0
"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)",0.617999970912933,0.269568651914597,5.0,0.519200026988983,4.0,18.5485000610352,10.0,1.57000005245209,1.0
"InChI=1S/C3H6FN3O2/c4-1-2-7(6-9)3(5)8/h1-2H2,(H2,5,8)",0.479000002145767,0.682110786437988,6.0,0.82590001821518,8.0,27.4314994812012,15.0,1.12999999523163,4.0
"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",0.122000001370907,0.123763240873814,3.0,0.351799994707108,6.0,26.6289005279541,12.0,1.46000003814697,0.0
"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",1.6710000038147,0.0157251600176096,9.0,0.125400006771088,9.0,26.099100112915,15.0,1.12999999523163,0.0
"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",0.270000010728836,0.0200505591928959,0.0,-0.141599997878075,4.0,15.6279001235962,10.0,1.67999994754791,0.0
"InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",-0.861999988555908,0.411650568246841,0.0,-0.641600012779236,5.0,17.0060005187988,11.0,1.57000005245209,1.0
"InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)",0.273999989032745,0.456570476293564,6.0,0.675700008869171,7.0,27.1250991821289,15.0,1.24000000953674,3.0
"InChI=1S/C3H7N3O3/c4-3(8)6(5-9)1-2-7/h7H,1-2H2,(H2,4,8)",-0.857999980449677,0.0130188101902604,6.0,-0.114100001752377,8.0,29.1236000061035,16.0,1.12999999523163,4.0
"InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3",0.428000003099442,0.0408444106578827,3.0,-0.202099993824959,4.0,19.729700088501,12.0,1.57000005245209,0.0
"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",0.9200000166893,0.675519585609436,4.0,0.821900010108948,5.0,19.8181991577148,13.0,1.46000003814697,2.0
"InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3",0.148000001907349,0.116417437791824,3.0,0.341199994087219,5.0,24.3442993164062,14.0,1.46000003814697,2.0
"InChI=1S/C3H8N2O2/c1-5(4-7)2-3-6/h6H,2-3H2,1H3",-0.984000027179718,0.201241955161095,3.0,-0.448599994182587,6.0,26.3428001403809,15.0,1.35000002384186,3.0
"InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3",-0.214000001549721,0.0145443603396416,4.0,-0.120600000023842,6.0,26.142599105835,16.0,1.35000002384186,2.0
"InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3",0.570999979972839,0.349990546703339,3.0,0.591600000858307,6.0,28.6380996704102,17.0,1.57000005245209,3.0
"InChI=1S/C4H10N2O2/c1-4(7)3-6(2)5-8/h4,7H,3H2,1-2H3",-0.523999989032745,0.210956484079361,3.0,-0.459300011396408,7.0,30.9272003173828,18.0,1.46000003814697,3.0
"InChI=1S/C4H10N2O2/c1-6(5-8)3-2-4-7/h7H,2-4H2,1H3",-0.625999987125397,0.542579531669617,3.0,-0.736599981784821,7.0,29.2544002532959,18.0,1.46000003814697,4.0
"InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3",-1.65600001811981,0.920256495475769,3.0,-0.959299981594086,8.0,32.3053016662598,19.0,1.35000002384186,4.0
"InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2",-1.692999958992,0.976144015789032,3.0,-0.987999975681305,8.0,32.6351013183594,19.0,1.35000002384186,5.0
"InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)",1.06099998950958,0.273947566747665,3.0,0.523400008678436,6.0,34.2011985778809,17.0,1.57000005245209,1.0
"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",0.800999999046326,0.328672885894775,0.0,0.573300004005432,4.0,22.0650997161865,15.0,1.78999996185303,0.0
"InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",-1.39800000190735,1.05740094184875,0.0,-1.02830004692078,6.0,25.5970993041992,17.0,1.57000005245209,4.0
"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",-0.462000012397766,0.847504377365112,8.0,-0.92059999704361,8.0,5.12919998168945,12.0,1.46000003814697,0.0
"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",0.428999990224838,0.00257048988714814,7.0,0.0507000014185905,8.0,11.256199836731,12.0,1.46000003814697,0.0
"InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",1.68900001049042,3.18158578872681,4.0,1.78369998931885,4.0,25.0105991363525,10.0,1.78999996185303,1.0
"InChI=1S/C4H5N3O3/c8-3-1-2-7(6-10)4(9)5-3/h1-2H2,(H,5,8,9)",-0.819000005722046,0.160240083932877,8.0,-0.400299996137619,10.0,31.1375007629395,15.0,1.24000000953674,1.0
"InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2",1.72099995613098,0.576384663581848,3.0,0.759199976921082,5.0,30.1049995422363,11.0,1.67999994754791,2.0
"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",1.9559999704361,2.00222492218018,4.0,1.41499996185303,3.0,20.2943992614746,10.0,1.89999997615814,1.0
"InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2",1.94000005722046,3.91881608963013,2.0,1.97959995269775,5.0,30.9741992950439,12.0,1.67999994754791,2.0
"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",0.535000026226044,0.00263168988749385,0.0,0.0513000003993511,6.0,5.89870023727417,11.0,1.67999994754791,0.0
"InChI=1S/C4H6N2O2/c7-5-6-3-1-2-4-8-6/h1-2H,3-4H2",0.449000000953674,0.0497736111283302,4.0,0.223100006580353,8.0,30.0191993713379,14.0,1.46000003814697,1.0
"InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)",0.552999973297119,0.392502248287201,0.0,0.626500010490417,7.0,17.2863006591797,13.0,1.57000005245209,0.0
"InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3",0.816999971866608,0.369907230138779,4.0,0.608200013637543,4.0,22.2698993682861,11.0,1.78999996185303,1.0
"InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3",0.321000009775162,0.00306916004046798,3.0,-0.0553999990224838,6.0,20.1375007629395,12.0,1.67999994754791,0.0
"InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3",0.694000005722046,0.0110880900174379,5.0,0.10530000180006,5.0,21.1049995422363,12.0,1.67999994754791,2.0
"InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3",1.71300005912781,3.42509055137634,2.0,1.8507000207901,4.0,24.7329006195068,12.0,1.78999996185303,0.0
"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3",1.20700001716614,1.06750226020813,7.0,1.03320002555847,10.0,42.2757987976074,18.0,1.12999999523163,4.0
"InChI=1S/C4H7F3N2O/c1-2-9(8-10)3-4(5,6)7/h2-3H2,1H3",1.57299995422363,1.81872200965881,3.0,1.34860002994537,9.0,29.7943992614746,17.0,1.24000000953674,4.0
"InChI=1S/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)",0.465999990701675,1.08597242832184,6.0,1.04209995269775,8.0,31.9939994812012,16.0,1.35000002384186,4.0
"InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3",1.84800004959106,3.22525691986084,2.0,1.79589998722076,3.0,19.9312992095947,12.0,1.89999997615814,0.0
"InChI=1S/C4H8N2O2/c1-4(7)3-6(2)5-8/h3H2,1-2H3",-0.628000020980835,0.218275845050812,3.0,-0.467200011014938,7.0,29.6861991882324,16.0,1.46000003814697,3.0
"InChI=1S/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2",-0.569999992847443,0.790854513645172,3.0,-0.889299988746643,8.0,26.9556007385254,16.0,1.46000003814697,1.0
"InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3",0.628000020980835,0.184556156396866,0.0,-0.42960000038147,5.0,18.5394992828369,13.0,1.78999996185303,1.0
"InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2",-0.642000019550323,0.237948834896088,3.0,-0.487800002098083,8.0,30.8059005737305,17.0,1.46000003814697,1.0
"InChI=1S/C4H9N3O2/c1-2-3-7(6-9)4(5)8/h2-3H2,1H3,(H2,5,8)",0.632000029087067,0.00958441011607647,6.0,0.097900003194809,8.0,30.6571006774902,18.0,1.35000002384186,4.0
"InChI=1S/C4H9N3O3/c5-4(9)7(6-10)2-1-3-8/h8H,1-3H2,(H2,5,9)",-0.5,0.161684408783913,6.0,-0.402099996805191,9.0,32.0351982116699,19.0,1.24000000953674,5.0
"InChI=1S/C4H9N5O3/c1-2-3-8(7-10)4(5)6-9(11)12/h2-3H2,1H3,(H2,5,6)",1.25399994850159,0.118129692971706,9.0,-0.343699991703033,11.0,33.7650985717773,21.0,1.01999998092651,6.0
"InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3",0.680999994277954,0.0158508103340864,3.0,-0.125900000333786,5.0,24.7532005310059,15.0,1.67999994754791,1.0
"InChI=1S/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3",1.08500003814697,0.155630245804787,2.0,-0.394499987363815,6.0,20.899299621582,16.0,1.57000005245209,2.0
"InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3",1.92999994754791,2.14593195915222,3.0,-1.46490001678467,6.0,25.7915000915527,16.0,1.57000005245209,3.0
"InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2",1.20200002193451,0.284728974103928,0.0,0.533599972724915,8.0,43.7966995239258,19.0,1.57000005245209,4.0
"InChI=1S/C5H10ClN3O3/c6-1-2-7-5(11)9(8-12)3-4-10/h10H,1-4H2,(H,7,11)",-0.291000008583069,0.184212639927864,6.0,0.429199993610382,11.0,43.9767990112305,22.0,1.24000000953674,6.0
"InChI=1S/C5H10N2O2/c1-2-3-7(6-9)4-5-8/h2,8H,1,3-5H2",-0.368999987840652,0.0282912403345108,3.0,0.168200001120567,8.0,35.505500793457,19.0,1.57000005245209,5.0
"InChI=1S/C5H10N2O3/c1-3-7(6-9)5(8)10-4-2/h3-4H2,1-2H3",0.732999980449677,1.03815722465515,6.0,1.01890003681183,9.0,34.9309005737305,20.0,1.46000003814697,5.0
"InChI=1S/C5H10N2O3/c1-7(6-10)4-2-3-5(8)9/h2-4H2,1H3,(H,8,9)",-0.377000004053116,0.242950409650803,3.0,-0.492900013923645,9.0,33.7461013793945,20.0,1.46000003814697,5.0
"InChI=1S/C5H10N2O3/c8-4-3-6-2-1-5(9)7-10/h6,8H,1-4H2",-1.74500000476837,2.15854859352112,4.0,-1.46920001506805,9.0,33.4347991943359,20.0,1.46000003814697,6.0
"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",1.59300005435944,2.72415018081665,0.0,1.65050005912781,7.0,38.6747016906738,19.0,1.67999994754791,4.0
"InChI=1S/C5H11N3O2/c1-2-3-4-8(7-10)5(6)9/h2-4H2,1H3,(H2,6,9)",1.20099997520447,0.0361380092799664,6.0,-0.190099999308586,9.0,33.5686988830566,21.0,1.46000003814697,5.0
"InChI=1S/C5H11N3O2/c1-4(2)3-8(7-10)5(6)9/h4H,3H2,1-2H3,(H2,6,9)",0.92900002002716,0.823556244373322,6.0,0.90750002861023,9.0,36.1146011352539,21.0,1.46000003814697,4.0
"InChI=1S/C5H11N3O3/c1-2-6-5(10)8(7-11)3-4-9/h9H,2-4H2,1H3,(H,6,10)",-0.633000016212463,0.000207360004424118,6.0,0.0143999997526407,10.0,38.9272994995117,22.0,1.35000002384186,5.0
"InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10)",-0.633000016212463,0.000207360004424118,6.0,0.0143999997526407,10.0,38.9272994995117,22.0,1.35000002384186,5.0
"InChI=1S/C5H11NO2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3",1.442999958992,0.465806245803833,2.0,-0.682500004768372,7.0,23.8108997344971,19.0,1.67999994754791,3.0
"InChI=1S/C5H12N2O3/c1-5(9)4-7(6-10)2-3-8/h5,8-9H,2-4H2,1H3",-1.23300004005432,0.99740171432495,3.0,-0.998700022697449,9.0,37.2195014953613,22.0,1.46000003814697,5.0
"InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2",-2.36500000953674,2.24610161781311,3.0,-1.49870002269745,10.0,38.597599029541,23.0,1.35000002384186,6.0
"InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)",1.17799997329712,1.06915605068207,3.0,1.03400003910065,7.0,37.1855010986328,20.0,1.67999994754791,3.0
"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",1.32000005245209,0.963931262493134,0.0,0.981800019741058,5.0,26.8162994384766,18.0,1.89999997615814,1.0
"InChI=1S/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H",0.917999982833862,2.0200936794281,5.0,1.4213000535965,11.0,41.2304000854492,14.0,1.35000002384186,1.0
"InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",0.382999986410141,0.363367825746536,5.0,-0.602800011634827,7.0,8.89589977264404,13.0,1.78999996185303,1.0
"InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3",0.726000010967255,0.0144480401650071,8.0,0.120200000703335,10.0,17.3791999816895,17.0,1.46000003814697,1.0
"InChI=1S/C5H7N3OS/c1-4-2-10-5(7-4)8-6-3-9/h2-3H,1H3,(H,6,9)(H,7,8)",1.99699997901917,0.210864633321762,9.0,0.459199994802475,10.0,26.6548004150391,17.0,1.46000003814697,2.0
"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",2.34800004959106,3.46480989456177,4.0,1.8614000082016,4.0,24.5764007568359,13.0,2.00999999046326,1.0
"InChI=1S/C5H8N2O/c8-6-7-4-2-1-3-5-7/h1-2H,3-5H2",0.501999974250793,0.00795663986355066,3.0,0.089199997484684,8.0,31.3117008209229,16.0,1.67999994754791,1.0
"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3",0.955999970436096,0.743733763694763,5.0,0.862399995326996,6.0,26.3542995452881,15.0,1.78999996185303,3.0
"InChI=1S/C5H8O2/c1-5(2)3-7-4(5)6/h3H2,1-2H3",0.354999989271164,0.696724116802216,3.0,0.834699988365173,7.0,24.6285991668701,15.0,1.78999996185303,0.0
"InChI=1S/C5H9NO/c7-6-5-3-1-2-4-5/h7H,1-4H2",0.593999981880188,0.530420899391174,3.0,-0.728299975395203,7.0,23.8024997711182,16.0,1.78999996185303,0.0
"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)",1.51999998092651,29.7897644042969,11.0,-5.45800018310547,96.0,289.450012207031,182.0,5.19999980926514,8.0
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"InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3",-0.0130000002682209,0.0223801601678133,3.0,0.149599999189377,9.0,38.8488998413086,20.0,1.67999994754791,5.0
"InChI=1S/C6H10N2O3/c1-5(9)3-8(7-11)4-6(2)10/h3-4H2,1-2H3",-0.981000006198883,1.05103504657745,3.0,-1.02520000934601,10.0,39.3218994140625,21.0,1.57000005245209,5.0
"InChI=1S/C6H10N3O6P/c1-5-7-4-6(9(10)11)8(5)2-3-15-16(12,13)14/h4H,2-3H2,1H3,(H2,12,13,14)",-1.21200001239777,0.126025006175041,8.0,-0.354999989271164,16.0,33.9707984924316,26.0,1.01999998092651,5.0
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"InChI=1S/C6H11IO3/c1-4(7)6-9-3-5(2-8)10-6/h4-6,8H,2-3H2,1H3",0.722000002861023,0.57380622625351,0.0,0.757499992847443,10.0,45.0453987121582,21.0,1.67999994754791,2.0
"InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11)",-0.623000025749207,0.0483999997377396,6.0,0.219999998807907,11.0,42.4575004577637,23.0,1.46000003814697,5.0
"InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3",2.0699999332428,0.249000996351242,5.0,-0.499000012874603,8.0,30.1527004241943,20.0,1.78999996185303,3.0
"InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2",-0.272000014781952,0.0585639998316765,0.0,-0.241999998688698,11.0,50.472599029541,24.0,1.46000003814697,5.0
"InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2",1.60500001907349,4.85673427581787,5.0,2.20379996299744,13.0,56.1287002563477,26.0,1.24000000953674,9.0
"InChI=1S/C6H12ClN3O3/c1-4(11)3-8-6(12)10(9-13)5(2)7/h4-5,11H,3H2,1-2H3,(H,8,12)",0.270999997854233,0.432963997125626,6.0,0.657999992370605,12.0,48.0792007446289,25.0,1.35000002384186,5.0
"InChI=1S/C6H12ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h5,11H,2-4H2,1H3,(H,8,12)",0.168999999761581,0.175142243504524,6.0,0.418500006198883,12.0,48.5611991882324,25.0,1.35000002384186,6.0
"InChI=1S/C6H12N2O/c1-6-4-2-3-5-8(6)7-9/h6H,2-5H2,1H3",1.27799999713898,0.931804060935974,3.0,-0.965300023555756,9.0,31.4006996154785,21.0,1.78999996185303,1.0
"InChI=1S/C6H12N2O2/c1-3-4-8(7-10)5-6(2)9/h3,6,9H,1,4-5H2,2H3",0.090999998152256,0.0248062498867512,3.0,0.157499998807907,9.0,40.089900970459,22.0,1.67999994754791,5.0
"InChI=1S/C6H12N2O3/c1-2-3-8(7-11)4-6(10)5-9/h2,6,9-10H,1,3-5H2",-1.04100000858307,0.117306247353554,3.0,-0.342500001192093,10.0,41.4679985046387,23.0,1.57000005245209,6.0
"InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)",-0.247999995946884,0.00115599995478988,4.0,-0.034000001847744,10.0,39.0854988098145,23.0,1.57000005245209,4.0
"InChI=1S/C6H12N2O4/c1-4(9)2-7-3-5(10)6(11)8-12/h5-7,10-11H,2-3H2,1H3",-2.04999995231628,5.20615482330322,2.0,-2.28169989585876,11.0,36.5236015319824,24.0,1.46000003814697,6.0
"InChI=1S/C6H12N2OS2/c1-4-8(7-9)5(2)11-6(3)10-4/h4-6H,1-3H3",1.8289999961853,6.18666124343872,3.0,2.48729991912842,11.0,49.611499786377,23.0,1.57000005245209,1.0
"InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2",0.759999990463257,0.579273223876953,5.0,-0.761099994182587,13.0,50.7221984863281,23.0,1.57000005245209,3.0
"InChI=1S/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)",1.76999998092651,0.228579610586166,6.0,-0.478100001811981,10.0,36.4803009033203,24.0,1.57000005245209,6.0
"InChI=1S/C6H13NO/c1-4-7(5-2)6(3)8/h4-5H2,1-3H3",0.698000013828278,0.00648025004193187,3.0,0.0804999992251396,7.0,32.8469009399414,21.0,1.89999997615814,3.0
"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",-1.49500000476837,0.230304002761841,3.0,-0.479900002479553,9.0,40.1720008850098,23.0,1.67999994754791,5.0
"InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3",1.28699994087219,0.31809601187706,3.0,-0.564000010490417,8.0,35.7020988464355,23.0,1.78999996185303,5.0
"InChI=1S/C6H14N2O3/c1-5(9)3-8(7-11)4-6(2)10/h5-6,9-10H,3-4H2,1-2H3",-0.773000001907349,1.01888835430145,3.0,-1.00940001010895,10.0,41.8039016723633,25.0,1.57000005245209,5.0
"InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3",-1.90499997138977,2.2782883644104,3.0,-1.50940001010895,11.0,43.181999206543,26.0,1.46000003814697,6.0
"InChI=1S/C6H14NO4P/c1-9-12(8,10-2)7-3-5-11-6-4-7/h3-6H2,1-2H3",-1.04700005054474,0.297570258378983,5.0,-0.545499980449677,12.0,44.0197982788086,26.0,1.46000003814697,3.0
"InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",-0.560999989509583,1.2454559803009,5.0,-1.11600005626678,10.0,48.6383018493652,29.0,1.57000005245209,3.0
"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",2.12100005149841,3.14211082458496,7.0,1.77260005474091,10.0,19.4113998413086,13.0,1.67999994754791,0.0
"InChI=1S/C6H3N3O5/c10-6-8-7-5(14-6)3-1-2-4(13-3)9(11)12/h1-2H,(H,8,10)",0.672999978065491,0.664388000965118,14.0,-0.815100014209747,15.0,8.68859958648682,17.0,1.24000000953674,2.0
"InChI=1S/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)",1.38399994373322,0.0205922499299049,8.0,0.143500000238419,15.0,27.4755992889404,20.0,1.24000000953674,2.0
"InChI=1S/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)",1.59899997711182,0.171976089477539,8.0,-0.414700001478195,15.0,21.0323009490967,20.0,1.24000000953674,2.0
"InChI=1S/C6H6ClN/c7-4-6-2-1-3-8-5-6/h1-3,5H,4H2",1.85399997234344,0.571384787559509,6.0,0.755900025367737,8.0,10.3277997970581,14.0,1.89999997615814,1.0
"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",1.86199998855591,3.13599994115066e-05,7.0,-0.00559999980032444,8.0,9.83769989013672,14.0,1.89999997615814,0.0
"InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,7,9H",1.63699996471405,0.817215979099274,10.0,-0.903999984264374,10.0,7.30749988555908,16.0,1.67999994754791,2.0
"InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2",1.54799997806549,1.57954621315002,11.0,-1.25680005550385,11.0,9.67249965667725,17.0,1.57000005245209,1.0
"InChI=1S/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2",1.11899995803833,1.57954621315002,11.0,-1.25680005550385,11.0,9.67249965667725,17.0,1.57000005245209,1.0
"InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2",1.11899995803833,1.57954621315002,11.0,-1.25680005550385,11.0,9.67249965667725,17.0,1.57000005245209,1.0
"InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)",2.30399990081787,0.0957283601164818,14.0,-0.309399992227554,14.0,23.0333995819092,20.0,1.24000000953674,4.0
"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",0.870000004768372,0.847504377365112,8.0,-0.92059999704361,8.0,5.12919998168945,14.0,1.89999997615814,0.0
"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",1.29900002479553,0.847504377365112,8.0,-0.92059999704361,8.0,5.12919998168945,14.0,1.89999997615814,0.0
"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",0.832000017166138,0.570780277252197,8.0,-0.755500018596649,9.0,14.0598001480103,16.0,1.78999996185303,0.0
"InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2",0.832000017166138,0.570780277252197,8.0,-0.755500018596649,9.0,14.0598001480103,16.0,1.78999996185303,0.0
"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",1.97699999809265,0.562350034713745,7.0,-0.749899983406067,7.0,4.22209978103638,14.0,2.00999999046326,0.0
"InChI=1S/C6H7N3O/c1-9(8-10)6-4-2-3-5-7-6/h2-5H,1H3",1.16100001335144,0.000132250002934597,9.0,-0.0115000000223517,10.0,14.3537998199463,17.0,1.67999994754791,2.0
"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",-0.570999979972839,1.51363813877106,10.0,-1.230299949646,10.0,12.7256002426147,17.0,1.67999994754791,2.0
"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",0.736000001430511,2.24940013885498,8.0,-1.49979996681213,8.0,8.44419956207275,16.0,1.89999997615814,0.0
"InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)",1.09899997711182,0.357603996992111,12.0,0.59799998998642,14.0,31.4605007171631,22.0,1.24000000953674,4.0
"InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3",1.5110000371933,1.15777599811554,6.0,1.07599997520447,6.0,32.5885009765625,15.0,2.00999999046326,2.0
"InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2",0.282999992370605,0.47596201300621,5.0,-0.689899981021881,8.0,29.0034008026123,17.0,1.89999997615814,1.0
"InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",-1.79100000858307,1.72029459476471,3.0,-1.31159996986389,12.0,38.2419013977051,22.0,1.35000002384186,6.0
"InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3",0.84799998998642,0.735820829868317,8.0,-0.857800006866455,9.0,13.9462995529175,19.0,2.00999999046326,0.0
"InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3",0.291999995708466,2.40746259689331,9.0,-1.55159997940063,10.0,15.7600002288818,20.0,1.89999997615814,1.0
"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",1.85300004482269,0.00484415981918573,7.0,0.0696000009775162,11.0,24.5182991027832,21.0,1.78999996185303,2.0
"InChI=1S/C7H10N6O3/c1-11-4-8-6(12(2)9-15)5(11)7(14)13(3)10-16/h4H,1-3H3",-0.688000023365021,0.000960999983362854,5.0,-0.0309999994933605,16.0,42.2438011169434,26.0,1.24000000953674,5.0
"InChI=1S/C7H11N5O2/c1-8-7(13)5-6(12(3)10-14)9-4-11(5)2/h4H,1-3H3,(H,8,13)",-0.109999999403954,0.0447745583951473,3.0,-0.211600005626678,14.0,36.8414001464844,25.0,1.46000003814697,3.0
"InChI=1S/C7H14N4O4/c1-11(10-15)7(14)9-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,9,14)(H,12,13)",-3.08800005912781,2.28040194511414,6.0,-1.51010000705719,14.0,47.9440994262695,29.0,1.35000002384186,7.0
"InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)",0.834999978542328,0.0070728100836277,5.0,0.0841000005602837,14.0,55.7243003845215,29.0,1.46000003814697,5.0
"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)",0.834999978542328,0.0070728100836277,5.0,0.0841000005602837,14.0,55.7243003845215,29.0,1.46000003814697,5.0
"InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3",0.517000019550323,0.000712890003342181,3.0,0.0266999993473291,11.0,45.269401550293,26.0,1.78999996185303,1.0
"InChI=1S/C7H15N3O2/c1-2-3-4-5-6-10(9-12)7(8)11/h2-6H2,1H3,(H2,8,11)",2.33899998664856,0.586909234523773,6.0,-0.766099989414215,11.0,39.3918991088867,27.0,1.67999994754791,7.0
"InChI=1S/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)",1.60199999809265,0.154370412230492,8.0,0.392899990081787,15.0,29.1082000732422,21.0,1.46000003814697,2.0
"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",1.91999995708466,0.0820249617099762,12.0,-0.286399990320206,12.0,10.1050996780396,17.0,1.67999994754791,2.0
"InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",2.52800011634827,1.21352255344391,9.0,1.10160005092621,11.0,16.4850997924805,15.0,1.89999997615814,0.0
"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",2.68199992179871,0.301181435585022,12.0,0.548799991607666,13.0,11.273699760437,19.0,1.57000005245209,2.0
"InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3",2.68199992179871,0.301181435585022,12.0,0.548799991607666,13.0,11.273699760437,19.0,1.57000005245209,2.0
"InChI=1S/C7H6N4O3S/c8-10-7-9-4(3-15-7)5-1-2-6(14-5)11(12)13/h1-3H,8H2,(H,9,10)",0.989000022411346,0.391876012086868,15.0,-0.625999987125397,16.0,20.8824996948242,21.0,1.35000002384186,3.0
"InChI=1S/C7H6N6O3/c8-6-10-5(11-7(9)12-6)3-1-2-4(16-3)13(14)15/h1-2H,(H4,8,9,10,11,12)",1.74699997901917,0.246214434504509,8.0,-0.496199995279312,17.0,27.5818004608154,24.0,1.24000000953674,2.0
"InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2",0.871999979019165,0.582168996334076,9.0,-0.763000011444092,11.0,10.0367002487183,16.0,1.89999997615814,0.0
"InChI=1S/C7H7FN2O/c1-10(9-11)7-4-2-6(8)3-5-7/h2-5H,1H3",2.01600003242493,0.219211235642433,9.0,0.468199998140335,11.0,15.226300239563,18.0,1.78999996185303,2.0
"InChI=1S/C7H7N3O2/c1-10(9-12)7-4-2-6(8-11)3-5-7/h2-5H,1H3",1.59200000762939,0.00121103995479643,11.0,-0.0348000004887581,12.0,15.7966995239258,19.0,1.67999994754791,3.0
"InChI=1S/C7H7NO/c1-6-4-2-3-5-7(6)8-9/h2-5H,1H3",2.65400004386902,0.382789701223373,8.0,0.61870002746582,9.0,6.94500017166138,16.0,2.00999999046326,1.0
"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3",3.21700000762939,0.354501157999039,9.0,0.595399975776672,10.0,8.38790035247803,17.0,1.89999997615814,1.0
"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3",3.00600004196167,0.354501157999039,9.0,0.595399975776672,10.0,8.38790035247803,17.0,1.89999997615814,1.0
"InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3",2.23900008201599,0.00968256033957005,10.0,-0.0983999967575073,11.0,10.2016000747681,18.0,1.78999996185303,2.0
"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",4.38500022888184,0.412164002656937,6.0,0.642000019550323,7.0,5.50209999084473,15.0,2.23000001907349,0.0
"InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3",2.26799988746643,0.000132250002934597,9.0,-0.0115000000223517,10.0,14.3537998199463,18.0,1.89999997615814,2.0
"InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3",1.20899999141693,0.719612896442413,11.0,-0.848299980163574,12.0,14.4237003326416,20.0,1.67999994754791,2.0
"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",1.62199997901917,0.0776179581880569,8.0,-0.278600007295609,9.0,10.6312999725342,17.0,2.00999999046326,0.0
"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",1.38900005817413,0.262246400117874,8.0,-0.512099981307983,9.0,9.8803997039795,17.0,2.00999999046326,1.0
"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",2.08899998664856,0.0116424104198813,7.0,-0.107900001108646,8.0,9.72420024871826,17.0,2.11999988555908,0.0
"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",1.32200002670288,0.642722904682159,8.0,-0.801699995994568,9.0,11.5378999710083,18.0,2.00999999046326,1.0
"InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",1.20299994945526,0.0867302492260933,10.0,-0.29449999332428,11.0,16.6436996459961,20.0,1.78999996185303,1.0
"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",4.9539999961853,0.0941876098513603,6.0,0.30689999461174,8.0,10.3505001068115,18.0,2.33999991416931,1.0
"InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3",2.86899995803833,0.211048364639282,6.0,-0.459399998188019,9.0,11.8612003326416,19.0,2.23000001907349,1.0
"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3",2.41199994087219,0.285262823104858,7.0,0.534099996089935,9.0,15.226300239563,20.0,2.23000001907349,0.0
"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",2.60599994659424,0.0474368408322334,7.0,0.217800006270409,9.0,14.2913999557495,20.0,2.23000001907349,1.0
"InChI=1S/C8H11N3/c1-11(2)10-9-8-6-4-3-5-7-8/h3-7H,1-2H3",2.15000009536743,0.0130188101902604,9.0,0.114100001752377,11.0,18.6075992584229,22.0,2.00999999046326,2.0
"InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3",1.64499998092651,0.0255040898919106,8.0,-0.159700006246567,10.0,17.0400009155273,21.0,2.11999988555908,1.0
"InChI=1S/C8H11NO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,9H2,1-2H3",1.43400001525879,0.0255040898919106,8.0,-0.159700006246567,10.0,17.0400009155273,21.0,2.11999988555908,1.0
"InChI=1S/C8H12F6N2O/c9-7(10,11)3-1-5-16(15-17)6-2-4-8(12,13)14/h1-6H2",4.00699996948242,0.909352958202362,3.0,0.953599989414215,16.0,42.5970993041992,29.0,1.35000002384186,9.0
"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",1.42299997806549,0.666998863220215,8.0,-0.816699981689453,13.0,44.8168983459473,25.0,1.78999996185303,2.0
"InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)",-1.72200000286102,3.01057195663452,4.0,-1.73510003089905,18.0,51.6804008483887,33.0,1.35000002384186,2.0
"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",2.18400001525879,0.434149205684662,7.0,0.658900022506714,14.0,54.185001373291,30.0,1.67999994754791,2.0
"InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3",2.74499988555908,10.0267219543457,3.0,3.16650009155273,11.0,62.7835998535156,26.0,1.89999997615814,6.0
"InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3",2.18600010871887,1.52695453166962,3.0,1.23570001125336,9.0,39.9681015014648,24.0,2.11999988555908,5.0
"InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3",1.24000000953674,0.00504099996760488,3.0,-0.0710000023245811,12.0,38.7957992553711,26.0,1.89999997615814,2.0
"InChI=1S/C8H15N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3H2,1H3,(H,9,17)",-3.41100001335144,3.62902498245239,6.0,-1.90499997138977,17.0,57.6123008728027,33.0,1.24000000953674,8.0
"InChI=1S/C8H16N2O3/c1-3-5-6-7-10(9-12)8(11)13-4-2/h3-7H2,1-2H3",2.22900009155273,0.0181980095803738,6.0,-0.134900003671646,12.0,44.2860984802246,29.0,1.78999996185303,8.0
"InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3",2.42499995231628,1.29960000514984,3.0,-1.13999998569489,10.0,41.5252990722656,29.0,2.00999999046326,7.0
"InChI=1S/C8H18N2O2/c1-2-3-6-10(9-12)7-4-5-8-11/h11H,2-8H2,1H3",1.08200001716614,2.68959999084473,3.0,-1.63999998569489,11.0,42.9034004211426,30.0,1.89999997615814,8.0
"InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)",1.51699995994568,0.0573123581707478,16.0,0.239399999380112,17.0,22.1271991729736,21.0,1.46000003814697,3.0
"InChI=1S/C8H6N4O4S/c1-4(13)9-8-11-10-7(17-8)5-2-3-6(16-5)12(14)15/h2-3H,1H3,(H,9,11,13)",1.28699994087219,0.101251237094402,16.0,0.318199992179871,18.0,26.1991996765137,23.0,1.35000002384186,3.0
"InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)",2.51999998092651,0.0327610000967979,17.0,-0.180999994277954,18.0,25.4272003173828,23.0,1.35000002384186,4.0
"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)",0.880999982357025,1.64070475101471,16.0,-1.28090000152588,18.0,32.3368988037109,23.0,1.35000002384186,3.0
"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",4.9539999961853,0.500556230545044,8.0,0.707499980926514,8.0,10.1471996307373,16.0,2.33999991416931,1.0
"InChI=1S/C8H8N2O2/c1-10(9-12)8(11)7-5-3-2-4-6-7/h2-6H,1H3",2.46199989318848,0.0182249993085861,11.0,-0.135000005364418,12.0,19.2952995300293,20.0,1.89999997615814,3.0
"InChI=1S/C8H8N4O4/c13-8-9-3-4-11(8)10-5-6-1-2-7(16-6)12(14)15/h1-2,5H,3-4H2,(H,9,13)",1.52999997138977,0.260508149862289,14.0,-0.510399997234344,17.0,32.2709999084473,24.0,1.46000003814697,3.0
"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2",2.75500011444092,0.0372104085981846,6.0,-0.192900002002716,10.0,9.72920036315918,17.0,2.23000001907349,1.0
"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",1.66600000858307,0.28302401304245,10.0,-0.532000005245209,11.0,16.4654006958008,20.0,2.00999999046326,1.0
"InChI=1S/C9H10N4O3S/c1-12(2)11-9-10-6(5-17-9)7-3-4-8(16-7)13(14)15/h3-5H,1-2H3,(H,10,11)",1.76800000667572,0.0350812897086143,15.0,0.187299996614456,18.0,29.889799118042,27.0,1.57000005245209,4.0
"InChI=1S/C9H10N4O4/c1-6-5-12(9(14)11-6)10-4-7-2-3-8(17-7)13(15)16/h2-4,6H,5H2,1H3,(H,11,14)",2.05599999427795,0.167281001806259,14.0,-0.409000009298325,18.0,36.9487991333008,27.0,1.57000005245209,3.0
"InChI=1S/C9H10N4S/c10-7-3-1-6(2-4-7)8-5-14-9(12-8)13-11/h1-5H,10-11H2,(H,12,13)",1.28799998760223,1.38109505176544,14.0,-1.17519998550415,15.0,20.5997009277344,24.0,1.89999997615814,2.0
"InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2",2.20000004768372,0.11249315738678,7.0,-0.335399985313416,12.0,16.0604991912842,21.0,2.23000001907349,3.0
"InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",1.91999995708466,0.103169441223145,10.0,0.321200013160706,13.0,26.9515991210938,24.0,2.00999999046326,3.0
"InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2",1.37600004673004,0.530857980251312,6.0,-0.728600025177002,14.0,22.5904006958008,24.0,2.00999999046326,2.0
"InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2",0.513999998569489,0.565353631973267,7.0,-0.751900017261505,15.0,24.0333003997803,25.0,1.89999997615814,2.0
"InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3",5.0310001373291,3.70947599411011,6.0,1.92599999904633,9.0,16.5062999725342,21.0,2.45000004768372,0.0
"InChI=1S/C9H12N2O/c1-11(10-12)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3",3.41300010681152,0.0653824880719185,6.0,0.255699992179871,12.0,23.5177993774414,24.0,2.11999988555908,4.0
"InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)",2.53900003433228,0.0154008101671934,11.0,0.124099999666214,13.0,22.5870990753174,25.0,2.00999999046326,4.0
"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)",0.544000029563904,1.40043556690216,4.0,1.18340003490448,16.0,60.3378982543945,33.0,1.67999994754791,3.0
"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",2.5239999294281,1.38321125507355,7.0,1.17610001564026,10.0,20.7283992767334,23.0,2.33999991416931,0.0
"InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",2.73499989509583,1.38321125507355,7.0,1.17610001564026,10.0,20.7283992767334,23.0,2.33999991416931,0.0
"InChI=1S/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)",0.998000025749207,0.0278222393244505,9.0,0.166800007224083,21.0,56.238899230957,34.0,1.24000000953674,8.0
"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",1.98199999332428,3.79821109771729,4.0,1.94889998435974,10.0,42.6464004516602,24.0,2.33999991416931,0.0
"InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2",5.55000019073486,26.5482559204102,5.0,5.15250015258789,19.0,101.070198059082,35.0,1.24000000953674,12.0
"InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2",4.01100015640259,18.3655109405518,5.0,4.28550004959106,19.0,83.1691970825195,35.0,1.24000000953674,12.0
"InChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-5-7(16)6(15)4(3-14)20-8(5)17/h4-8,14-17H,1-3H2,(H,11,18)",-1.57200002670288,1.15498006343842,6.0,-1.07469999790192,20.0,65.4400024414062,36.0,1.24000000953674,6.0
"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",1.39100003242493,4.21193552017212,3.0,-2.05229997634888,12.0,41.7888984680176,29.0,2.11999988555908,3.0
"InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3",0.188999995589256,2.86387920379639,5.0,-1.69229996204376,16.0,56.4845008850098,32.0,1.89999997615814,3.0
"InChI=1S/C9H18N6O6/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21/h16-21H,1-6H2",-3.1470000743866,7.2317967414856,9.0,-2.68919992446899,21.0,49.4850006103516,39.0,1.12999999523163,9.0
"InChI=1S/C9H19N3O2/c1-3-5-7-10-9(13)12(11-14)8-6-4-2/h3-8H2,1-2H3,(H,10,13)",2.3529999256134,0.860070765018463,6.0,-0.92739999294281,13.0,49.8160018920898,33.0,1.89999997615814,8.0
"InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)",1.2849999666214,5.96531772613525,3.0,2.4423999786377,20.0,71.7750015258789,23.0,1.35000002384186,2.0
"InChI=1S/C9H4F3N3O4S/c10-9(11,12)7(16)14-8-13-4(3-20-8)5-1-2-6(19-5)15(17)18/h1-3H,(H,13,14,16)",2.45199990272522,1.97796094417572,16.0,1.40639996528625,21.0,27.209400177002,24.0,1.24000000953674,4.0
"InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)",1.75300002098083,0.101251237094402,16.0,0.318199992179871,18.0,26.1991996765137,24.0,1.57000005245209,3.0
"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",2.26799988746643,10.4619903564453,5.0,3.23449993133545,17.0,68.1818008422852,24.0,1.67999994754791,2.0
"InChI=1S/C9H8N4O2S/c1-13(12-15)9(14)11-8-10-6-4-2-3-5-7(6)16-8/h2-5H,1H3,(H,10,11,14)",1.67499995231628,1.03205275535583,15.0,1.01590001583099,17.0,30.6247997283936,24.0,1.67999994754791,3.0
"InChI=1S/C9H8N4O2S/c10-12-9-11-8(5-16-9)6-1-3-7(4-2-6)13(14)15/h1-5H,10H2,(H,11,12)",2.20499992370605,0.222689613699913,16.0,-0.47189998626709,17.0,19.2633991241455,24.0,1.67999994754791,3.0
"InChI=1S/C9H8N4O5/c1-5(14)10-4-7-11-9(12-18-7)6-2-3-8(17-6)13(15)16/h2-3H,4H2,1H3,(H,10,14)",1.18900001049042,0.408448815345764,8.0,-0.639100015163422,19.0,24.550199508667,26.0,1.46000003814697,4.0
"InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2",2.45099997520447,3.72100003005471e-05,9.0,0.00609999988228083,12.0,15.7062997817993,19.0,2.23000001907349,0.0
"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",1.14100003242493,0.638880491256714,13.0,-0.799300014972687,13.0,22.5919990539551,21.0,2.00999999046326,2.0
"InChI=1S/CCl4/c2-1(3,4)5",2.86400008201599,12.8493576049805,0.0,3.58459997177124,4.0,26.8490009307861,5.0,1.12999999523163,0.0
"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",0.0670000016689301,0.305587828159332,3.0,0.552799999713898,3.0,17.391300201416,8.0,1.24000000953674,0.0
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,5.93800020217896,0.0,10.0,0.0,11.0,0.0,18.0,2.55999994277954,0.0
InChI=1S/C11H7N3O3/c15-14(16)11-5-4-9(17-11)8-7-12-10-3-1-2-6-13(8)10/h1-7H,2.58500003814697,0.03515625,17.0,-0.1875,19.0,7.40290021896362,24.0,2.00999999046326,2.0
InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22,9.02400016784668,76.281005859375,13.0,8.73390007019043,24.0,87.6100997924805,23.0,1.57000005245209,2.0
InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H,6.09999990463257,0.0,14.0,0.0,15.0,0.0,24.0,2.55999994277954,2.0
InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,4.81099987030029,0.0129504399374127,15.0,-0.113799996674061,16.0,8.65709972381592,25.0,2.45000004768372,3.0
InChI=1S/C12H24N2O/c15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-12H2,4.59000015258789,8.82446479797363,3.0,-2.97059988975525,15.0,47.1974983215332,39.0,2.45000004768372,1.0
InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,4.15999984741211,7.12356090545654,14.0,2.66899991035461,20.0,25.7005996704102,22.0,2.11999988555908,0.0
InChI=1S/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H,5.33599996566772,19.9433689117432,12.0,4.4657998085022,19.0,33.6935997009277,22.0,2.11999988555908,1.0
InChI=1S/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H,5.23999977111816,13.8495626449585,12.0,3.72149991989136,18.0,28.0779991149902,22.0,2.23000001907349,1.0
InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H,5.14400005340576,8.86371994018555,12.0,2.97720003128052,17.0,22.4624004364014,22.0,2.33999991416931,1.0
InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H,4.76300001144409,1.65868639945984,16.0,1.2878999710083,19.0,15.7361001968384,25.0,2.11999988555908,3.0
InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H,5.37400007247925,2.21592998504639,12.0,1.48860001564026,15.0,11.2312002182007,22.0,2.55999994277954,1.0
InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,6.95699977874756,0.00217155995778739,19.0,-0.0465999990701675,22.0,2.88579988479614,28.0,2.89000010490417,1.0
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,10.2119998931885,0.0,20.0,0.0,24.0,0.0,32.0,3.66000008583069,0.0
InChI=1S/C2Cl2/c3-1-2-4,1.98599994182587,0.94322943687439,2.0,0.971199989318848,3.0,20.1837997436523,4.0,1.46000003814697,0.0
InChI=1S/C2Cl4/c3-1(4)2(5)6,3.02600002288818,5.89906930923462,2.0,2.42880010604858,5.0,30.9454002380371,6.0,1.24000000953674,0.0
InChI=1S/C2F4/c3-1(4)2(5)6,1.182000041008,1.64249861240387,2.0,1.28159999847412,5.0,12.4054002761841,6.0,1.24000000953674,0.0
InChI=1S/C2H3N3O/c1-5(2-3)4-6/h1H3,-0.479000002145767,0.015227559953928,5.0,0.123400002717972,5.0,21.0093994140625,9.0,1.24000000953674,1.0
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,2.41599988937378,3.24288058280945,0.0,1.80079996585846,3.0,26.6226005554199,8.0,1.46000003814697,1.0
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,1.74000000953674,2.28553915023804,0.0,1.51180005073547,3.0,20.6555995941162,8.0,1.46000003814697,1.0
InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2,0.833999991416931,0.854330480098724,0.0,0.924300014972687,4.0,22.2912998199463,9.0,1.35000002384186,2.0
InChI=1S/C2H4O/c1-2-3-1/h1-2H2,-0.189999997615814,0.0171348098665476,0.0,-0.130899995565414,3.0,11.0434999465942,7.0,1.57000005245209,0.0
InChI=1S/C2H6N2O/c1-3-4(2)5/h1-2H3,0.23199999332428,1.00520670413971,3.0,-1.0025999546051,4.0,14.775899887085,11.0,1.35000002384186,0.0
InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,-0.275000005960464,0.0082446401938796,3.0,0.0908000022172928,4.0,20.050500869751,11.0,1.35000002384186,1.0
InChI=1S/C2H6N2O2/c1-3(2)4(5)6/h1-2H3,0.0769999995827675,0.12482088804245,4.0,-0.353300005197525,5.0,16.7791996002197,12.0,1.24000000953674,1.0
InChI=1S/C2H6O3P/c1-4-6(3)5-2/h1-2H3/q+1,-0.741999983787537,0.060565210878849,4.0,0.24609999358654,5.0,15.5367002487183,12.0,1.24000000953674,2.0
InChI=1S/C3H4N2O3/c6-3-5(4-7)1-2-8-3/h1-2H2,-0.323000013828278,0.113366886973381,6.0,0.336699992418289,8.0,24.3743000030518,12.0,1.24000000953674,1.0
InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H,-0.0439999997615814,0.219585955142975,5.0,-0.468600004911423,4.0,18.0569000244141,9.0,1.57000005245209,1.0
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,-0.138999998569489,0.00199808995239437,3.0,-0.0447000004351139,5.0,15.5530996322632,9.0,1.57000005245209,0.0
InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2,-0.78600001335144,0.432437747716904,4.0,-0.657599985599518,7.0,22.3278007507324,13.0,1.35000002384186,0.0
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,1.01800000667572,0.0237468108534813,5.0,-0.154100000858307,5.0,1.61909997463226,9.0,1.78999996185303,0.0
InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,0.46000000834465,0.444355547428131,3.0,-0.666599988937378,7.0,23.9046993255615,15.0,1.57000005245209,1.0
InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2,-0.446000009775162,0.0490622483193874,3.0,-0.221499994397163,8.0,29.125,16.0,1.46000003814697,1.0
InChI=1S/C4H8N2O2/c7-5-6-3-1-2-4-8-6/h1-4H2,0.564999997615814,0.673548519611359,4.0,-0.820699989795685,8.0,25.5237998962402,16.0,1.46000003814697,1.0
InChI=1S/C4H8N2OS/c7-5-6-1-3-8-4-2-6/h1-4H2,0.714999973773956,0.273738235235214,3.0,0.52319997549057,8.0,35.2994003295898,16.0,1.46000003814697,1.0
InChI=1S/C4H8N4O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H2,-0.017000000923872,0.237071603536606,3.0,-0.486900001764297,10.0,33.8841018676758,18.0,1.24000000953674,2.0
InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,0.526000022888184,0.499707609415054,0.0,-0.706900000572205,5.0,16.86669921875,13.0,1.78999996185303,0.0
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-0.379999995231628,0.0685392394661903,0.0,-0.261799991130829,6.0,22.0869998931885,14.0,1.67999994754791,0.0
InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,0.818000018596649,0.911261141300201,3.0,-0.954599976539612,8.0,26.8162994384766,18.0,1.67999994754791,1.0
InChI=1S/C5H10N4O2/c10-6-8-2-1-3-9(7-11)5-4-8/h1-5H2,-0.153999999165535,0.220148637890816,3.0,-0.469199985265732,11.0,39.0746002197266,21.0,1.35000002384186,2.0
InChI=1S/C5H3Cl5/c1-2(4(7)8)3(6)5(9)10/h1H3,4.05600023269653,13.7767171859741,4.0,3.71169996261597,9.0,50.2621994018555,13.0,1.46000003814697,1.0
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,1.057000041008,0.120062246918678,7.0,-0.346500009298325,7.0,7.91300010681152,11.0,1.78999996185303,1.0
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,1.39999997615814,0.0,6.0,0.0,6.0,0.0,11.0,1.89999997615814,0.0
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,3.37199997901917,19.9433689117432,6.0,4.4657998085022,12.0,33.6935997009277,12.0,1.46000003814697,0.0
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,2.98799991607666,2.21592998504639,6.0,1.48860001564026,8.0,11.2312002182007,12.0,1.89999997615814,0.0
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,3.1029999256134,0.553982496261597,6.0,0.744300007820129,7.0,5.61560010910034,12.0,2.00999999046326,0.0
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,2.89400005340576,0.00217155995778739,9.0,-0.0465999990701675,9.0,2.88579988479614,14.0,1.78999996185303,1.0
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,4.06199979782104,0.0,6.0,0.0,6.0,0.0,12.0,2.11999988555908,0.0
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,3.83400011062622,17.3339004516602,0.0,4.16340017318726,12.0,54.0810012817383,18.0,1.46000003814697,0.0
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,2.31299996376038,10.635425567627,7.0,3.26119995117188,12.0,30.642599105835,13.0,1.46000003814697,0.0
InChI=1S/C7H14N2O/c10-8-9-6-4-2-1-3-5-7-9/h1-7H2,1.74500000476837,2.34273624420166,3.0,-1.53059995174408,10.0,32.6394996643066,24.0,1.89999997615814,1.0
InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3,2.83200001716614,13.4666976928711,7.0,3.66969990730286,13.0,35.393798828125,16.0,1.57000005245209,1.0
InChI=1S/C7H4N2O3S/c10-9(11)7-2-1-6(12-7)5-3-13-4-8-5/h1-4H,1.74300003051758,0.152022004127502,13.0,0.389899998903275,14.0,12.2983999252319,17.0,1.57000005245209,2.0
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,1.87600004673004,9.28177165985107,10.0,3.0466001033783,14.0,34.8596000671387,14.0,1.67999994754791,0.0
InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,2.64599990844727,0.0237468108534813,7.0,-0.154100000858307,10.0,1.61909997463226,15.0,2.23000001907349,0.0
InChI=1S/C9H16N2O2S2/c14-9(10-1-5-12-6-2-10)15-11-3-7-13-8-4-11/h1-8H2,0.188999995589256,1.37147521972656,3.0,1.17110002040863,16.0,67.0607986450195,31.0,1.78999996185303,3.0
InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,2.7039999961853,0.00217155995778739,13.0,-0.0465999990701675,14.0,2.88579988479614,19.0,2.00999999046326,1.0
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,2.45099997520447,3.72100003005471e-05,9.0,0.00609999988228083,12.0,15.7062997817993,19.0,2.23000001907349,0.0
InChI=1S/CH2Cl2/c2-1-3/h1H2,1.51900005340576,1.15111446380615,0.0,1.07290005683899,2.0,16.4382991790771,5.0,1.35000002384186,0.0
InChI=1S/CH2ClF/c2-1-3/h1H2,1.38199996948242,0.600624978542328,0.0,0.774999976158142,2.0,11.5198001861572,5.0,1.35000002384186,0.0
InChI=1S/CH3NO2/c1-2(3)4/h1H3,0.34799998998642,0.0787363573908806,2.0,-0.280600011348724,3.0,8.30230045318604,7.0,1.24000000953674,0.0
InChI=1S/CH4N2O2/c2-1-3(4)5/h1-2H2,-0.968999981880188,3.61456155776978,2.0,-1.90120005607605,4.0,11.4048004150391,9.0,1.12999999523163,1.0
InChI=1S/CHBr3/c2-1(3)4/h1H,3.08800005912781,4.96665811538696,0.0,2.228600025177,3.0,29.7896995544434,5.0,1.24000000953674,0.0
InChI=1S/CHBrCl2/c2-1(3)4/h1H,2.41199994087219,3.31604099273682,0.0,1.82099997997284,3.0,24.172700881958,5.0,1.24000000953674,0.0
InChI=1S/CHCl3/c2-1(3)4/h1H,2.07399988174438,2.6153359413147,0.0,1.6172000169754,3.0,21.364200592041,5.0,1.24000000953674,0.0