Chromophore,Solvent,2,3,Absorption max (nm),5,6,column_name,8,9,10,11
CC1=NC=CC=C1,CCCCCCCC,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.78236666666667,0.0411153120976709,"[-4.8153, -4.8074, -4.7244]","["" 'CompSol Binary (entry number=24185)'"", "" 'CompSol Binary (entry number=24186)'"", "" 'CompSol Binary (entry number=24187)'""]",93.129,114.232,7,8
CC1=NC=CC=C1,Cc1ccccc1,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.1163,0.0579999999999998,"[-5.1743, -5.0583]","["" 'CompSol Binary (entry number=24180)'"", "" 'CompSol Binary (entry number=24181)'""]",93.129,92.141,7,7
CC1=NC=CC=C1,CCO,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.9693,0.0326999999999997,"[-4.9366, -5.002]","["" 'CompSol Binary (entry number=24175)'"", "" 'CompSol Binary (entry number=24176)'""]",93.129,46.069,7,3
CC1=NC=CC=C1,C1COCCO1,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.0176,0.0182000000000002,"[-5.0358, -4.9994]","["" 'CompSol Binary (entry number=24154)'"", "" 'CompSol Binary (entry number=24155)'""]",93.129,88.106,7,6
CC1=NC=CC=C1,CCC(C)=O,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.5244,0.0190000000000001,"[-4.5434, -4.5054]","["" 'CompSol Binary (entry number=24159)'"", "" 'CompSol Binary (entry number=24160)'""]",93.129,72.107,7,5
CC(=O)O,CCCCCCCC,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.96375,0.0326676062790039,"[-4.0063, -3.977, -3.9549, -3.9168]","["" 'CompSol Binary (entry number=29534)'"", "" 'CompSol Binary (entry number=29535)'"", "" 'CompSol Binary (entry number=29536)'"", "" 'CompSol Binary (entry number=29537)'""]",60.052,114.232,4,8
CC(=O)O,Cc1ccccc1,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.566175,0.0456118611218619,"[-4.5226, -4.5198, -4.6005, -4.6218]","["" 'CompSol Binary (entry number=29522)'"", "" 'CompSol Binary (entry number=29523)'"", "" 'CompSol Binary (entry number=29525)'"", "" 'CompSol Binary (entry number=29529)'""]",60.052,92.141,4,7
CC(=O)O,CCO,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-5.22185,0.02345,"[-5.1984, -5.2453]","["" 'CompSol Binary (entry number=29505)'"", "" 'CompSol Binary (entry number=29506)'""]",60.052,46.069,4,3
CC(=O)O,C1COCCO1,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.81855,0.0247500000000001,"[-5.8433, -5.7938]","["" 'CompSol Binary (entry number=29332)'"", "" 'CompSol Binary (entry number=29333)'""]",60.052,88.106,4,6
CC(=O)O,CCC(C)=O,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.8386,0.0383999999999998,"[-4.877, -4.8002]","["" 'CompSol Binary (entry number=29361)'"", "" 'CompSol Binary (entry number=29362)'""]",60.052,72.107,4,5
CC(=O)O,C[N+]([O-])=O,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.8615,0.0132999999999996,"[-4.8482, -4.8748]","["" 'CompSol Binary (entry number=29530)'"", "" 'CompSol Binary (entry number=29531)'""]",60.052,61.04,4,4
CC#N,CCCCCCCC,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.63442857142857,0.0543595099916346,"[-3.5633, -3.722, -3.6115, -3.6218, -3.6556, -3.6918, -3.575]","["" 'CompSol Binary (entry number=31604)'"", "" 'CompSol Binary (entry number=31605)'"", "" 'CompSol Binary (entry number=31606)'"", "" 'CompSol Binary (entry number=31607)'"", "" 'CompSol Binary (entry number=31608)'"", "" 'CompSol Binary (entry number=31609)'"", "" 'CompSol Binary (entry number=31610)'""]",41.053,114.232,3,8
CC#N,Cc1ccccc1,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.71893333333333,0.0302871626637793,"[-4.7174, -4.7271, -4.7558, -4.7514, -4.6892, -4.6727]","["" 'CompSol Binary (entry number=31573)'"", "" 'CompSol Binary (entry number=31575)'"", "" 'CompSol Binary (entry number=31576)'"", "" 'CompSol Binary (entry number=31577)'"", "" 'CompSol Binary (entry number=31578)'"", "" 'CompSol Binary (entry number=31579)'""]",41.053,92.141,3,7
CC#N,CCO,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.37503333333333,0.0373880848518465,"[-4.3406, -4.3575, -4.427]","["" 'CompSol Binary (entry number=31509)'"", "" 'CompSol Binary (entry number=31510)'"", "" 'CompSol Binary (entry number=31511)'""]",41.053,46.069,3,3
CC#N,C1COCCO1,InChI=1/C2H3N/c1-2-3/h1H3,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.27655,0.0543499999999999,"[-5.3309, -5.2222]","["" 'CompSol Binary (entry number=31226)'"", "" 'CompSol Binary (entry number=31232)'""]",41.053,88.106,3,6
CC#N,CCC(C)=O,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.74885,0.0191499999999998,"[-4.768, -4.7297]","["" 'CompSol Binary (entry number=31329)'"", "" 'CompSol Binary (entry number=31330)'""]",41.053,72.107,3,5
CC#N,C[N+]([O-])=O,InChI=1/C2H3N/c1-2-3/h1H3,InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.6262,0.0,[-5.6262],"["" 'CompSol Binary (entry number=31600)'""]",41.053,61.04,3,4
CC(=O)C1=CC=CC=C1,CCCCCCCC,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.29195,0.0459759447972522,"[-4.3271, -4.3469, -4.2553, -4.2385]","["" 'CompSol Binary (entry number=14384)'"", "" 'CompSol Binary (entry number=14385)'"", "" 'CompSol Binary (entry number=14386)'"", "" 'CompSol Binary (entry number=14389)'""]",120.151,114.232,9,8
CC(=O)C1=CC=CC=C1,Cc1ccccc1,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.9345,0.0369999999999999,"[-4.9715, -4.8975]","["" 'CompSol Binary (entry number=14370)'"", "" 'CompSol Binary (entry number=14373)'""]",120.151,92.141,9,7
CC(=O)C1=CC=CC=C1,CCO,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.0443,0.0780999999999998,"[-3.9662, -4.1224]","["" 'CompSol Binary (entry number=14335)'"", "" 'CompSol Binary (entry number=14336)'""]",120.151,46.069,9,3
CC(=O)C1=CC=CC=C1,C1COCCO1,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.0316,0.0068000000000001,"[-5.0248, -5.0384]","["" 'CompSol Binary (entry number=14281)'"", "" 'CompSol Binary (entry number=14282)'""]",120.151,88.106,9,6
CC(=O)C1=CC=CC=C1,CCC(C)=O,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.3996,0.0130000000000003,"[-4.4126, -4.3866]","["" 'CompSol Binary (entry number=14296)'"", "" 'CompSol Binary (entry number=14297)'""]",120.151,72.107,9,5
CC(=O)C1=CC=CC=C1,C[N+]([O-])=O,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.89285,0.0361500000000001,"[-4.8567, -4.929]","["" 'CompSol Binary (entry number=14378)'"", "" 'CompSol Binary (entry number=14379)'""]",120.151,61.04,9,4
C1=CC=C(C=C1)N,CCCCCCCC,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.517175,0.0290683999387652,"[-3.5012, -3.5244, -3.5605, -3.4826]","["" 'CompSol Binary (entry number=32066)'"", "" 'CompSol Binary (entry number=32068)'"", "" 'CompSol Binary (entry number=32072)'"", "" 'CompSol Binary (entry number=32075)'""]",93.129,114.232,7,8
C1=CC=C(C=C1)N,Cc1ccccc1,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.60455,0.0322499999999999,"[-4.6368, -4.5723]","["" 'CompSol Binary (entry number=32028)'"", "" 'CompSol Binary (entry number=32033)'""]",93.129,92.141,7,7
C1=CC=C(C=C1)N,CCO,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.37825,0.0765499999999997,"[-4.3017, -4.4548]","["" 'CompSol Binary (entry number=31971)'"", "" 'CompSol Binary (entry number=31972)'""]",93.129,46.069,7,3
C1=CC=C(C=C1)N,C1COCCO1,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.65055,0.00495,"[-5.6555, -5.6456]","["" 'CompSol Binary (entry number=31839)'"", "" 'CompSol Binary (entry number=31840)'""]",93.129,88.106,7,6
C1=CC=C(C=C1)N,CCC(C)=O,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.85975,0.0075500000000001,"[-4.8522, -4.8673]","["" 'CompSol Binary (entry number=31862)'"", "" 'CompSol Binary (entry number=31863)'""]",93.129,72.107,7,5
C1=CC=C(C=C1)N,C[N+]([O-])=O,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.0767,0.0379,"[-5.0388, -5.1146]","["" 'CompSol Binary (entry number=32054)'"", "" 'CompSol Binary (entry number=32055)'""]",93.129,61.04,7,4
COC1=CC=CC=C1,CCCCCCCC,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.69595,0.0487414351450594,"[-4.746, -4.7354, -4.678, -4.6244]","["" 'CompSol Binary (entry number=47998)'"", "" 'CompSol Binary (entry number=47999)'"", "" 'CompSol Binary (entry number=48000)'"", "" 'CompSol Binary (entry number=48001)'""]",108.14,114.232,8,8
COC1=CC=CC=C1,Cc1ccccc1,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.0415,0.0982000000000003,"[-5.1397, -4.9433]","["" 'CompSol Binary (entry number=47992)'"", "" 'CompSol Binary (entry number=47993)'""]",108.14,92.141,8,7
COC1=CC=CC=C1,CCO,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.5216,0.0694000000000001,"[-3.4522, -3.591]","["" 'CompSol Binary (entry number=47968)'"", "" 'CompSol Binary (entry number=47969)'""]",108.14,46.069,8,3
COC1=CC=CC=C1,C1COCCO1,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.0572,0.0037000000000002,"[-5.0609, -5.0535]","["" 'CompSol Binary (entry number=47913)'"", "" 'CompSol Binary (entry number=47914)'""]",108.14,88.106,8,6
COC1=CC=CC=C1,CCC(C)=O,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.45915,0.02685,"[-4.486, -4.4323]","["" 'CompSol Binary (entry number=47934)'"", "" 'CompSol Binary (entry number=47935)'""]",108.14,72.107,8,5
COC1=CC=CC=C1,C[N+]([O-])=O,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.6458,0.0409000000000002,"[-4.6049, -4.6867]","["" 'CompSol Binary (entry number=47994)'"", "" 'CompSol Binary (entry number=47995)'""]",108.14,61.04,8,4
C1=CC=CC=C1,CCCCC,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.14555,0.0091499999999999,"[-3.1364, -3.1547]","["" 'CompSol Binary (entry number=33361)'"", "" 'CompSol Binary (entry number=33362)'""]",78.114,72.151,6,5
C1=CC=CC=C1,CCCCCC,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.8412,0.0054,"[-3.8358, -3.8466]","["" 'CompSol Binary (entry number=33122)'"", "" 'CompSol Binary (entry number=33124)'""]",78.114,86.178,6,6
C1=CC=CC=C1,CCCCCCCC,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.2505,0.0570770093820621,"[-5.2302, -5.1931, -5.2332, -5.3455]","["" 'CompSol Binary (entry number=33329)'"", "" 'CompSol Binary (entry number=33330)'"", "" 'CompSol Binary (entry number=33331)'"", "" 'CompSol Binary (entry number=33333)'""]",78.114,114.232,6,8
C1=CC=CC=C1,C1CCCCC1,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.22853333333333,0.0156461567876022,"[-4.245, -4.2075, -4.2331]","["" 'CompSol Binary (entry number=32833)'"", "" 'CompSol Binary (entry number=32861)'"", "" 'CompSol Binary (entry number=32863)'""]",78.114,84.162,6,6
C1=CC=CC=C1,Cc1ccccc1,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.31805,0.0002499999999998,"[-5.3183, -5.3178]","["" 'CompSol Binary (entry number=33253)'"", "" 'CompSol Binary (entry number=33255)'""]",78.114,92.141,6,7
C1=CC=CC=C1,CO,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/CH4O/c1-2/h2H,1H3",-2.5539,0.0775000000000001,"[-2.6314, -2.4764]","["" 'CompSol Binary (entry number=33172)'"", "" 'CompSol Binary (entry number=33173)'""]",78.114,32.042,6,2
C1=CC=CC=C1,CCO,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.27598,0.113271857051962,"[-3.4087, -3.2228, -3.1734, -3.1592, -3.4158]","["" 'CompSol Binary (entry number=32919)'"", "" 'CompSol Binary (entry number=32920)'"", "" 'CompSol Binary (entry number=32921)'"", "" 'CompSol Binary (entry number=32922)'"", "" 'CompSol Binary (entry number=32936)'""]",78.114,46.069,6,3
C1=CC=CC=C1,CCCO,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-3.9718,0.0,[-3.9718],"["" 'CompSol Binary (entry number=32382)'""]",78.114,60.096,6,4
C1=CC=CC=C1,CCCCO,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-4.7347,0.0,[-4.7347],"["" 'CompSol Binary (entry number=32339)'""]",78.114,74.123,6,5
C1=CC=CC=C1,C1COCCO1,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.16135,0.0473500000000002,"[-5.114, -5.2087]","["" 'CompSol Binary (entry number=32317)'"", "" 'CompSol Binary (entry number=32318)'""]",78.114,88.106,6,6
C1=CC=CC=C1,CC(C)=O,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.79056666666667,0.0481547736182221,"[-3.8544, -3.7792, -3.7381]","["" 'CompSol Binary (entry number=32559)'"", "" 'CompSol Binary (entry number=32568)'"", "" 'CompSol Binary (entry number=32588)'""]",78.114,58.08,6,4
C1=CC=CC=C1,CCC(C)=O,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.46015,0.00475,"[-4.4554, -4.4649]","["" 'CompSol Binary (entry number=32449)'"", "" 'CompSol Binary (entry number=32450)'""]",78.114,72.107,6,5
C1=CC=CC=C1,C[N+]([O-])=O,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.4998,0.0,[-4.4998],"["" 'CompSol Binary (entry number=33313)'""]",78.114,61.04,6,4
C1=CC=C(C=C1)CO,CCCCCCCC,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.8096,0.0375513648220674,"[-3.871, -3.8009, -3.7975, -3.769]","["" 'CompSol Binary (entry number=33696)'"", "" 'CompSol Binary (entry number=33697)'"", "" 'CompSol Binary (entry number=33698)'"", "" 'CompSol Binary (entry number=33701)'""]",108.14,114.232,8,8
C1=CC=C(C=C1)CO,Cc1ccccc1,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.52555,0.0604500000000003,"[-4.586, -4.4651]","["" 'CompSol Binary (entry number=33682)'"", "" 'CompSol Binary (entry number=33683)'""]",108.14,92.141,8,7
C1=CC=C(C=C1)CO,CCO,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.786,0.0515000000000003,"[-4.7345, -4.8375]","["" 'CompSol Binary (entry number=33659)'"", "" 'CompSol Binary (entry number=33660)'""]",108.14,46.069,8,3
C1=CC=C(C=C1)CO,C1COCCO1,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.42075,0.0345500000000003,"[-5.4553, -5.3862]","["" 'CompSol Binary (entry number=33612)'"", "" 'CompSol Binary (entry number=33613)'""]",108.14,88.106,8,6
C1=CC=C(C=C1)CO,CCC(C)=O,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.6014,0.0309999999999997,"[-4.6324, -4.5704]","["" 'CompSol Binary (entry number=33622)'"", "" 'CompSol Binary (entry number=33623)'""]",108.14,72.107,8,5
C1=CC=C(C=C1)CO,C[N+]([O-])=O,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.5044,0.0214000000000003,"[-4.483, -4.5258]","["" 'CompSol Binary (entry number=33690)'"", "" 'CompSol Binary (entry number=33691)'""]",108.14,61.04,8,4
C1=CC=C(C=C1)Br,CCCCCCCC,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.045775,0.0342030974474534,"[-5.1, -5.0495, -5.012, -5.0216]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=34046)'"", "" 'CompSol Binary (entry number=34047)'"", "" 'CompSol Binary (entry number=34048)'""]",157.01,114.232,7,8
C1=CC=C(C=C1)Br,Cc1ccccc1,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.15476666666667,0.0183866497461852,"[-5.17, -5.1654, -5.1289]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=34040)'"", "" 'CompSol Binary (entry number=34041)'""]",157.01,92.141,7,7
C1=CC=C(C=C1)Br,CCO,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.12556666666667,0.0987245438356417,"[-3.06, -3.0516, -3.2651]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=34020)'"", "" 'CompSol Binary (entry number=34021)'""]",157.01,46.069,7,3
C1=CC=C(C=C1)Br,C1COCCO1,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.0821,0.0977834682687552,"[-5.22, -5.0042, -5.0221]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=33976)'"", "" 'CompSol Binary (entry number=33977)'""]",157.01,88.106,7,6
C1=CC=C(C=C1)Br,CCC(C)=O,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.37903333333333,0.0083675298359524,"[-4.39, -4.3774, -4.3697]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=33993)'"", "" 'CompSol Binary (entry number=33994)'""]",157.01,72.107,7,5
C1=CC=C(C=C1)Br,C[N+]([O-])=O,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.18786666666667,0.0502647877632928,"[-4.15, -4.1547, -4.2589]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=34043)'"", "" 'CompSol Binary (entry number=34044)'""]",157.01,61.04,7,4
CCBr,CCCCCCCC,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.39383333333333,0.0881461034621245,"[-5.3463, -5.3178, -5.5174]","["" 'CompSol Binary (entry number=34111)'"", "" 'CompSol Binary (entry number=34112)'"", "" 'CompSol Binary (entry number=34113)'""]",108.966,114.232,3,8
CCBr,Cc1ccccc1,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.44215,0.11145,"[-5.3307, -5.5536]","["" 'CompSol Binary (entry number=34106)'"", "" 'CompSol Binary (entry number=34107)'""]",108.966,92.141,3,7
CCBr,C1COCCO1,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.2103,0.1767,"[-5.0336, -5.387]","["" 'CompSol Binary (entry number=34085)'"", "" 'CompSol Binary (entry number=34086)'""]",108.966,88.106,3,6
CCBr,C[N+]([O-])=O,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.49005,0.0450499999999998,"[-4.445, -4.5351]","["" 'CompSol Binary (entry number=34108)'"", "" 'CompSol Binary (entry number=34109)'""]",108.966,61.04,3,4
CCCCO,CCCCCCCC,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.48766666666667,0.0481530776678801,"[-4.45, -4.45, -4.573, -4.531, -4.4767, -4.4453]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=9125)'"", "" 'CompSol Binary (entry number=9130)'"", "" 'CompSol Binary (entry number=9131)'"", "" 'CompSol Binary (entry number=9134)'""]",74.123,114.232,5,8
CCCCO,Cc1ccccc1,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.517,0.007035623639735,"[-4.52, -4.52, -4.523, -4.505]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=9091)'"", "" 'CompSol Binary (entry number=9092)'""]",74.123,92.141,5,7
CCCCO,CCO,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.8984,0.0666262710948165,"[-4.86, -4.86, -5.0138, -4.8598]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=8907)'"", "" 'CompSol Binary (entry number=8928)'""]",74.123,46.069,5,3
CCCCO,CCC(C)=O,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.12618,0.013319819818601,"[-4.12, -4.12, -4.1276, -4.151, -4.1123]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=8534)'"", "" 'CompSol Binary (entry number=8535)'"", "" 'CompSol Binary (entry number=8551)'""]",74.123,72.107,5,5
CCCCO,C[N+]([O-])=O,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-3.8754,0.0359210244842766,"[-3.85, -3.85, -3.9262]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=9119)'""]",74.123,61.04,5,4
CCC(=O)C,CCCCCCCC,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.69066666666667,0.0238549552271405,"[-4.71, -4.71, -4.6986, -4.7025, -4.6809, -4.642]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A4)'"", "" 'CompSol Binary (entry number=20251)'"", "" 'CompSol Binary (entry number=20252)'"", "" 'CompSol Binary (entry number=20253)'"", "" 'CompSol Binary (entry number=20254)'""]",72.107,114.232,5,8
CCC(=O)C,Cc1ccccc1,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.07385,0.0340867398460652,"[-5.1, -5.1, -5.0846, -5.0953, -5.0046, -5.0586]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A4)'"", "" 'CompSol Binary (entry number=20194)'"", "" 'CompSol Binary (entry number=20220)'"", "" 'CompSol Binary (entry number=20221)'"", "" 'CompSol Binary (entry number=20224)'""]",72.107,92.141,5,7
CCC(=O)C,CCO,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.35625,0.0623258172830488,"[-4.32, -4.32, -4.3208, -4.4642]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A4)'"", "" 'CompSol Binary (entry number=20108)'"", "" 'CompSol Binary (entry number=20111)'""]",72.107,46.069,5,3
CCC(=O)C,C1COCCO1,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.015,0.0096666954022558,"[-5.02, -5.02, -4.9983, -5.0217]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A4)'"", "" 'CompSol Binary (entry number=19769)'"", "" 'CompSol Binary (entry number=19770)'""]",72.107,88.106,5,6
CCC(=O)C,C[N+]([O-])=O,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.1133,0.133321678657298,"[-4.98, -4.98, -5.25, -5.2432]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'CompSol Binary (entry number=20248)'""]",72.107,61.04,5,4
C(=S)=S,CCCCCCCC,InChI=1/CS2/c2-1-3,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.526775,0.0827011902876858,"[-5.462, -5.4959, -5.4807, -5.6685]","["" 'CompSol Binary (entry number=34581)'"", "" 'CompSol Binary (entry number=34582)'"", "" 'CompSol Binary (entry number=34583)'"", "" 'CompSol Binary (entry number=34584)'""]",76.145,114.232,3,8
C(=S)=S,Cc1ccccc1,InChI=1/CS2/c2-1-3,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.32895,0.0586500000000001,"[-5.2703, -5.3876]","["" 'CompSol Binary (entry number=34569)'"", "" 'CompSol Binary (entry number=34573)'""]",76.145,92.141,3,7
C(=S)=S,CCO,InChI=1/CS2/c2-1-3,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-2.709,0.231,"[-2.478, -2.94]","["" 'CompSol Binary (entry number=34559)'"", "" 'CompSol Binary (entry number=34560)'""]",76.145,46.069,3,3
C(=S)=S,C1COCCO1,InChI=1/CS2/c2-1-3,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.6155,0.0552000000000002,"[-4.6707, -4.5603]","["" 'CompSol Binary (entry number=34515)'"", "" 'CompSol Binary (entry number=34519)'""]",76.145,88.106,3,6
C(=S)=S,CC(C)=O,InChI=1/CS2/c2-1-3,InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.3949,0.0,[-3.3949],"["" 'CompSol Binary (entry number=34534)'""]",76.145,58.08,3,4
C(=S)=S,CCC(C)=O,InChI=1/CS2/c2-1-3,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.84005,0.00705,"[-3.833, -3.8471]","["" 'CompSol Binary (entry number=34530)'"", "" 'CompSol Binary (entry number=34531)'""]",76.145,72.107,3,5
C(=S)=S,C[N+]([O-])=O,InChI=1/CS2/c2-1-3,InChI=1/CH3NO2/c1-2(3)4/h1H3,-3.25355,0.04975,"[-3.3033, -3.2038]","["" 'CompSol Binary (entry number=34574)'"", "" 'CompSol Binary (entry number=34578)'""]",76.145,61.04,3,4
ClC(Cl)(Cl)Cl,CCCCCCCC,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.45364,0.105026484278966,"[-5.52, -5.2466, -5.5125, -5.5177, -5.4714]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=58164)'"", "" 'CompSol Binary (entry number=58170)'"", "" 'CompSol Binary (entry number=58171)'"", "" 'CompSol Binary (entry number=58172)'""]",153.823,114.232,5,8
ClC(Cl)(Cl)Cl,CC(C)=C,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",-2.44105,0.00105,"[-2.44, -2.4421]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=57594)'""]",153.823,56.108,5,4
ClC(Cl)(Cl)Cl,CCC=C,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-2.4976,0.0023999999999999,"[-2.5, -2.4952]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=57491)'""]",153.823,56.108,5,4
ClC(Cl)(Cl)Cl,Cc1ccccc1,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.17753333333333,0.044858320174622,"[-5.21, -5.1141, -5.2085]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=58051)'"", "" 'CompSol Binary (entry number=58109)'""]",153.823,92.141,5,7
ClC(Cl)(Cl)Cl,CCO,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-2.967775,0.192207431893254,"[-2.81, -3.2831, -2.8147, -2.9633]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=57913)'"", "" 'CompSol Binary (entry number=57919)'"", "" 'CompSol Binary (entry number=57920)'""]",153.823,46.069,5,3
ClC(Cl)(Cl)Cl,C1COCCO1,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.94873333333333,0.0241220968316511,"[-4.97, -4.915, -4.9612]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=57482)'"", "" 'CompSol Binary (entry number=57483)'""]",153.823,88.106,5,6
ClC(Cl)(Cl)Cl,CCC(C)=O,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.08475,0.00475,"[-4.08, -4.0895]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=57576)'""]",153.823,72.107,5,5
ClC(Cl)(Cl)Cl,O,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/H2O/h1H2,-1.15434,0.0397262180430003,"[-1.2294, -1.1315, -1.1246, -1.1252, -1.1415, -1.1414, -1.1393, -1.1285, -1.1464, -1.2356]","["" 'CompSol Binary (entry number=58257)'"", "" 'CompSol Binary (entry number=58258)'"", "" 'CompSol Binary (entry number=58260)'"", "" 'CompSol Binary (entry number=58262)'"", "" 'CompSol Binary (entry number=58266)'"", "" 'CompSol Binary (entry number=58267)'"", "" 'CompSol Binary (entry number=58268)'"", "" 'CompSol Binary (entry number=58269)'"", "" 'CompSol Binary (entry number=58273)'"", "" 'CompSol Binary (entry number=58275)'""]",153.823,18.015,5,1
ClC(Cl)(Cl)Cl,C[N+]([O-])=O,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/CH3NO2/c1-2(3)4/h1H3,-3.48646666666667,0.0273935921136475,"[-3.46, -3.4752, -3.5242]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=58155)'"", "" 'CompSol Binary (entry number=58161)'""]",153.823,61.04,5,4
C1=CC=C(C=C1)Cl,CCCCCCCC,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.21298,0.116900665524196,"[-5.44, -5.1459, -5.122, -5.2071, -5.1499]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=35046)'"", "" 'CompSol Binary (entry number=35047)'"", "" 'CompSol Binary (entry number=35048)'"", "" 'CompSol Binary (entry number=35049)'""]",112.559,114.232,7,8
C1=CC=C(C=C1)Cl,Cc1ccccc1,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.20066666666667,0.0161852470547169,"[-5.21, -5.2141, -5.1779]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=35034)'"", "" 'CompSol Binary (entry number=35035)'""]",112.559,92.141,7,7
C1=CC=C(C=C1)Cl,CCO,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.184,0.0850538652854764,"[-3.12, -3.1278, -3.3042]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=34974)'"", "" 'CompSol Binary (entry number=34975)'""]",112.559,46.069,7,3
C1=CC=C(C=C1)Cl,C1COCCO1,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.06523333333333,0.0082705635976165,"[-5.07, -5.0536, -5.0721]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=34826)'"", "" 'CompSol Binary (entry number=34827)'""]",112.559,88.106,7,6
C1=CC=C(C=C1)Cl,CCC(C)=O,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.47943333333333,0.0077349136316373,"[-4.49, -4.4766, -4.4717]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=34881)'"", "" 'CompSol Binary (entry number=34882)'""]",112.559,72.107,7,5
C1=CC=C(C=C1)Cl,C[N+]([O-])=O,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.24093333333333,0.0608060486757327,"[-4.17, -4.2343, -4.3185]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=35042)'"", "" 'CompSol Binary (entry number=35043)'""]",112.559,61.04,7,4
C(Cl)(Cl)Cl,CCCCCCCC,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.32094,0.039986727798108,"[-5.32, -5.3202, -5.3231, -5.3839, -5.2575]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=61556)'"", "" 'CompSol Binary (entry number=61557)'"", "" 'CompSol Binary (entry number=61558)'"", "" 'CompSol Binary (entry number=61559)'""]",119.378,114.232,4,8
C(Cl)(Cl)Cl,C1CCCCC1,InChI=1/CHCl3/c2-1(3)4/h1H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.3267,0.0257000000000001,"[-4.301, -4.3524]","["" 'CompSol Binary (entry number=61453)'"", "" 'CompSol Binary (entry number=61454)'""]",119.378,84.162,4,6
C(Cl)(Cl)Cl,Cc1ccccc1,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.52826666666667,0.031565205879611,"[-5.54, -5.5597, -5.4851]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=61537)'"", "" 'CompSol Binary (entry number=61538)'""]",119.378,92.141,4,7
C(Cl)(Cl)Cl,CO,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/CH4O/c1-2/h2H,1H3",-3.2669,0.1531,"[-3.42, -3.1138]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=61530)'""]",119.378,32.042,4,2
C(Cl)(Cl)Cl,CCO,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.95646666666667,0.0396135779191371,"[-4.01, -3.9154, -3.944]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=61488)'"", "" 'CompSol Binary (entry number=61490)'""]",119.378,46.069,4,3
C(Cl)(Cl)Cl,C1COCCO1,InChI=1/CHCl3/c2-1(3)4/h1H,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-6.10823333333333,0.0714895952025345,"[-6.06, -6.0554, -6.2093]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=61349)'"", "" 'CompSol Binary (entry number=61350)'""]",119.378,88.106,4,6
C(Cl)(Cl)Cl,CC(C)=O,InChI=1/CHCl3/c2-1(3)4/h1H,InChI=1/C3H6O/c1-3(2)4/h1-2H3,-4.66656666666667,0.0084838408492589,"[-4.678, -4.664, -4.6577]","["" 'CompSol Binary (entry number=61395)'"", "" 'CompSol Binary (entry number=61396)'"", "" 'CompSol Binary (entry number=61397)'""]",119.378,58.08,4,4
C(Cl)(Cl)Cl,CCC(C)=O,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-5.434,0.0,[-5.434],"["" 'CompSol Binary (entry number=61382)'""]",119.378,72.107,4,5
C(Cl)(Cl)Cl,C[N+]([O-])=O,InChI=1/CHCl3/c2-1(3)4/h1H,InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.64283333333333,0.0247968187923818,"[-4.62, -4.6312, -4.6773]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=61550)'"", "" 'CompSol Binary (entry number=61553)'""]",119.378,61.04,4,4
C1CCCCC1,CCCCC,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.3362,0.0113999999999999,"[-3.3476, -3.3248]","["" 'CompSol Binary (entry number=36214)'"", "" 'CompSol Binary (entry number=36215)'""]",84.162,72.151,6,5
C1CCCCC1,CCCCCCCC,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.540425,0.0536053810265349,"[-5.6323, -5.5219, -5.5006, -5.5069]","["" 'CompSol Binary (entry number=36188)'"", "" 'CompSol Binary (entry number=36194)'"", "" 'CompSol Binary (entry number=36195)'"", "" 'CompSol Binary (entry number=36196)'""]",84.162,114.232,6,8
C1CCCCC1,c1ccccc1,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.20565,0.0239499999999997,"[-4.2296, -4.1817]","["" 'CompSol Binary (entry number=35776)'"", "" 'CompSol Binary (entry number=35789)'""]",84.162,78.114,6,6
C1CCCCC1,Cc1ccccc1,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.8943,0.0117989406304125,"[-4.9126, -4.8825, -4.8855, -4.8966]","["" 'CompSol Binary (entry number=36077)'"", "" 'CompSol Binary (entry number=36078)'"", "" 'CompSol Binary (entry number=36115)'"", "" 'CompSol Binary (entry number=36116)'""]",84.162,92.141,6,7
C1CCCCC1,CCO,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-2.32243333333333,0.200228042214094,"[-2.1167, -2.2568, -2.5938]","["" 'CompSol Binary (entry number=35909)'"", "" 'CompSol Binary (entry number=35924)'"", "" 'CompSol Binary (entry number=35925)'""]",84.162,46.069,6,3
C1CCCCC1,C1COCCO1,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.15005,0.0162499999999999,"[-4.1338, -4.1663]","["" 'CompSol Binary (entry number=35526)'"", "" 'CompSol Binary (entry number=35527)'""]",84.162,88.106,6,6
C1CCCCC1,CCC(C)=O,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.4745,0.0021999999999999,"[-3.4723, -3.4767]","["" 'CompSol Binary (entry number=35641)'"", "" 'CompSol Binary (entry number=35643)'""]",84.162,72.107,6,5
C1CCCCC1,O,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,InChI=1/H2O/h1H2,-0.539328571428572,0.127847528768627,"[-0.5835, -0.8139, -0.3687, -0.4931, -0.4703, -0.5068, -0.539]","["" 'CompSol Binary (entry number=36277)'"", "" 'CompSol Binary (entry number=36283)'"", "" 'CompSol Binary (entry number=36284)'"", "" 'CompSol Binary (entry number=36286)'"", "" 'CompSol Binary (entry number=36288)'"", "" 'CompSol Binary (entry number=36292)'"", "" 'CompSol Binary (entry number=36301)'""]",84.162,18.015,6,1
C1CCCCC1,C[N+]([O-])=O,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,InChI=1/CH3NO2/c1-2(3)4/h1H3,-2.81155,0.05145,"[-2.7601, -2.863]","["" 'CompSol Binary (entry number=36174)'"", "" 'CompSol Binary (entry number=36175)'""]",84.162,61.04,6,4
C1CCC(=O)CC1,CCCCCCCC,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.62632,0.0365191128041195,"[-4.66, -4.6631, -4.6352, -4.6085, -4.5648]","["" 'Abraham Paper (A4)'"", "" 'CompSol Binary (entry number=36552)'"", "" 'CompSol Binary (entry number=36553)'"", "" 'CompSol Binary (entry number=36554)'"", "" 'CompSol Binary (entry number=36555)'""]",98.145,114.232,7,8
C1CCC(=O)CC1,Cc1ccccc1,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.1335,0.0612911630389461,"[-5.18, -5.1736, -5.0469]","["" 'Abraham Paper (A4)'"", "" 'CompSol Binary (entry number=36543)'"", "" 'CompSol Binary (entry number=36544)'""]",98.145,92.141,7,7
C1CCC(=O)CC1,CCO,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.3428,0.0418741766088206,"[-4.31, -4.3165, -4.4019]","["" 'Abraham Paper (A4)'"", "" 'CompSol Binary (entry number=36518)'"", "" 'CompSol Binary (entry number=36519)'""]",98.145,46.069,7,3
C1CCC(=O)CC1,C1COCCO1,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.97666666666667,0.0222594299617538,"[-5.0, -4.9833, -4.9467]","["" 'Abraham Paper (A4)'"", "" 'CompSol Binary (entry number=36408)'"", "" 'CompSol Binary (entry number=36409)'""]",98.145,88.106,7,6
C1CCC(=O)CC1,CCC(C)=O,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.46506666666667,0.0309134634459199,"[-4.49, -4.4837, -4.4215]","["" 'Abraham Paper (A4)'"", "" 'CompSol Binary (entry number=36432)'"", "" 'CompSol Binary (entry number=36433)'""]",98.145,72.107,7,5
C1CCC(=O)CC1,C[N+]([O-])=O,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.07296666666667,0.0114257992669611,"[-5.06, -5.0711, -5.0878]","["" 'Abraham Paper (A4)'"", "" 'CompSol Binary (entry number=36548)'"", "" 'CompSol Binary (entry number=36549)'""]",98.145,61.04,7,4
CCCCCCCCCC,CCCCCCCC,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.19598,0.0227155805560852,"[-5.16, -5.2149, -5.1978, -5.2237, -5.1835]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=37165)'"", "" 'CompSol Binary (entry number=37166)'"", "" 'CompSol Binary (entry number=37167)'"", "" 'CompSol Binary (entry number=37168)'""]",142.286,114.232,10,8
CCCCCCCCCC,Cc1ccccc1,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.66386666666667,0.0081838594535556,"[-4.67, -4.6693, -4.6523]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=37141)'"", "" 'CompSol Binary (entry number=37142)'""]",142.286,92.141,10,7
CCCCCCCCCC,CCO,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-2.25416666666667,0.135227569509903,"[-2.16, -2.1571, -2.4454]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=37080)'"", "" 'CompSol Binary (entry number=37081)'""]",142.286,46.069,10,3
CCCCCCCCCC,C1COCCO1,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-3.96626666666667,0.0092830789911297,"[-3.97, -3.9535, -3.9753]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=36939)'"", "" 'CompSol Binary (entry number=36940)'""]",142.286,88.106,10,6
CCCCCCCCCC,CC(C)=O,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-2.46475,0.0052500000000002,"[-2.47, -2.4595]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=37011)'""]",142.286,58.08,10,4
CCCCCCCCCC,CCC(C)=O,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.2568,0.0461038501646013,"[-3.27, -3.1811, -3.2701, -3.306]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=36980)'"", "" 'CompSol Binary (entry number=36983)'"", "" 'CompSol Binary (entry number=36984)'""]",142.286,72.107,10,5
CCCCCCCCCC,C[N+]([O-])=O,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-2.6876,0.0841362387242659,"[-2.62, -2.6366, -2.8062]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=37155)'"", "" 'CompSol Binary (entry number=37156)'""]",142.286,61.04,10,4
CCCCOCCCC,CCCCCCCC,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.24838,0.0119740385835357,"[-5.25, -5.25, -5.2355, -5.269, -5.2374]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A9)'"", "" 'CompSol Binary (entry number=1718)'"", "" 'CompSol Binary (entry number=1719)'"", "" 'CompSol Binary (entry number=1720)'""]",130.231,114.232,9,8
CCCCOCCCC,Cc1ccccc1,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.87905,0.0027170756338386,"[-4.88, -4.88, -4.8817, -4.8745]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A9)'"", "" 'CompSol Binary (entry number=1709)'"", "" 'CompSol Binary (entry number=1710)'""]",130.231,92.141,9,7
CCCCOCCCC,CCO,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.3235,0.101509851738637,"[-3.26, -3.26, -3.275, -3.499]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A9)'"", "" 'CompSol Binary (entry number=1687)'"", "" 'CompSol Binary (entry number=1688)'""]",130.231,46.069,9,3
CCCCOCCCC,C1COCCO1,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.307025,0.0340881486003567,"[-4.28, -4.3, -4.2835, -4.3646]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A9)'"", "" 'CompSol Binary (entry number=1633)'"", "" 'CompSol Binary (entry number=1634)'""]",130.231,88.106,9,6
CCCCOCCCC,CCC(C)=O,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.73235,0.0282935063221227,"[-3.72, -3.72, -3.7087, -3.7807]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A9)'"", "" 'CompSol Binary (entry number=1647)'"", "" 'CompSol Binary (entry number=1648)'""]",130.231,72.107,9,5
CCCCOCCCC,C[N+]([O-])=O,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-3.56975,0.0577267918734447,"[-3.53, -3.53, -3.5503, -3.6687]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A9)'"", "" 'CompSol Binary (entry number=1715)'"", "" 'CompSol Binary (entry number=1716)'""]",130.231,61.04,9,4
CCOCC,CCCCCCCC,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.407675,0.122992344782104,"[-5.35, -5.3191, -5.3418, -5.6198]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=1812)'"", "" 'CompSol Binary (entry number=1813)'"", "" 'CompSol Binary (entry number=1814)'""]",74.123,114.232,5,8
CCOCC,Cc1ccccc1,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.1199,0.0731296109657367,"[-5.07, -5.0664, -5.2233]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=1805)'"", "" 'CompSol Binary (entry number=1806)'""]",74.123,92.141,5,7
CCOCC,CCO,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.41695,0.11765,"[-4.2993, -4.5346]","["" 'CompSol Binary (entry number=1781)'"", "" 'CompSol Binary (entry number=1783)'""]",74.123,46.069,5,3
CCOCC,C1COCCO1,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.6246,0.0257562937292357,"[-4.61, -4.603, -4.6608]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=1737)'"", "" 'CompSol Binary (entry number=1738)'""]",74.123,88.106,5,6
CCOCC,CCC(C)=O,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.11243333333333,0.0152097191149459,"[-4.13, -4.1144, -4.0929]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=1743)'"", "" 'CompSol Binary (entry number=1744)'""]",74.123,72.107,5,5
CCOCC,C[N+]([O-])=O,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.2099,0.0183860454330633,"[-4.22, -4.2256, -4.1841]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=1809)'"", "" 'CompSol Binary (entry number=1810)'""]",74.123,61.04,5,4
CC(C)OC(C)C,CCCCCCCC,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.29313333333333,0.0631574399593763,"[-5.2544, -5.2428, -5.3822]","["" 'CompSol Binary (entry number=17316)'"", "" 'CompSol Binary (entry number=17317)'"", "" 'CompSol Binary (entry number=17318)'""]",102.177,114.232,7,8
CC(C)OC(C)C,Cc1ccccc1,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.8933,0.0247000000000002,"[-4.8686, -4.918]","["" 'CompSol Binary (entry number=17311)'"", "" 'CompSol Binary (entry number=17312)'""]",102.177,92.141,7,7
CC(C)OC(C)C,CCO,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.77455,0.12365,"[-3.6509, -3.8982]","["" 'CompSol Binary (entry number=17254)'"", "" 'CompSol Binary (entry number=17255)'""]",102.177,46.069,7,3
CC(C)OC(C)C,C1COCCO1,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.39315,0.0235499999999997,"[-4.3696, -4.4167]","["" 'CompSol Binary (entry number=17124)'"", "" 'CompSol Binary (entry number=17125)'""]",102.177,88.106,7,6
CC(C)OC(C)C,CCC(C)=O,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.91015,0.0408500000000001,"[-3.8693, -3.951]","["" 'CompSol Binary (entry number=17183)'"", "" 'CompSol Binary (entry number=17184)'""]",102.177,72.107,7,5
CC(C)OC(C)C,C[N+]([O-])=O,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-3.8691,0.0291000000000001,"[-3.84, -3.8982]","["" 'CompSol Binary (entry number=17313)'"", "" 'CompSol Binary (entry number=17314)'""]",102.177,61.04,7,4
CC(=O)N(C)C,CCCCCCCC,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.95506666666667,0.0311739029032655,"[-3.94, -3.94, -4.0239, -3.9518, -3.9369, -3.9378]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=50329)'"", "" 'CompSol Binary (entry number=50330)'"", "" 'CompSol Binary (entry number=50331)'"", "" 'CompSol Binary (entry number=50333)'""]",87.122,114.232,6,8
CC(=O)N(C)C,Cc1ccccc1,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.90796,0.115279219289515,"[-4.98, -4.98, -4.6801, -4.9677, -4.932]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=50317)'"", "" 'CompSol Binary (entry number=50320)'"", "" 'CompSol Binary (entry number=50321)'""]",87.122,92.141,6,7
CC(=O)N(C)C,CCO,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-5.23802,0.0871838608917957,"[-5.21, -5.21, -5.4036, -5.1444, -5.2221]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=50269)'"", "" 'CompSol Binary (entry number=50273)'"", "" 'CompSol Binary (entry number=50274)'""]",87.122,46.069,6,3
CC(=O)N(C)C,C1COCCO1,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.98368,0.0140210413307998,"[-4.99, -4.99, -4.9652, -4.9701, -5.0031]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=50143)'"", "" 'CompSol Binary (entry number=50146)'"", "" 'CompSol Binary (entry number=50147)'""]",87.122,88.106,6,6
CC(=O)N(C)C,CCC(C)=O,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.47892,0.0154462163651817,"[-4.47, -4.47, -4.4676, -4.478, -4.509]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=50167)'"", "" 'CompSol Binary (entry number=50169)'"", "" 'CompSol Binary (entry number=50170)'""]",87.122,72.107,6,5
CC(=O)N(C)C,C[N+]([O-])=O,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.515125,0.0587782006784828,"[-5.48, -5.48, -5.4836, -5.6169]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=50325)'"", "" 'CompSol Binary (entry number=50326)'""]",87.122,61.04,6,4
CN(C)C=O,CCCCCCCC,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.75366666666667,0.0960344729771555,"[-3.74, -3.74, -3.7799, -3.8326, -3.5176, -3.8927, -3.7416, -3.7724, -3.7662]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=51066)'"", "" 'CompSol Binary (entry number=51067)'"", "" 'CompSol Binary (entry number=51069)'"", "" 'CompSol Binary (entry number=51084)'"", "" 'CompSol Binary (entry number=51088)'"", "" 'CompSol Binary (entry number=51090)'"", "" 'CompSol Binary (entry number=51096)'""]",73.095,114.232,5,8
CN(C)C=O,Cc1ccccc1,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.88704285714286,0.146774918615865,"[-4.97, -4.97, -4.5339, -4.9299, -4.9445, -4.9718, -4.8892]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=50999)'"", "" 'CompSol Binary (entry number=51002)'"", "" 'CompSol Binary (entry number=51007)'"", "" 'CompSol Binary (entry number=51011)'"", "" 'CompSol Binary (entry number=51013)'""]",73.095,92.141,5,7
CN(C)C=O,CCO,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-5.1027,0.0678764465775869,"[-5.09, -5.09, -5.0167, -5.0909, -5.2259]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=50830)'"", "" 'CompSol Binary (entry number=50834)'"", "" 'CompSol Binary (entry number=50838)'""]",73.095,46.069,5,3
CN(C)C=O,C1COCCO1,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.0597,0.0125741798937347,"[-5.07, -5.07, -5.0596, -5.0392]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=50451)'"", "" 'CompSol Binary (entry number=50452)'""]",73.095,88.106,5,6
CN(C)C=O,CCC(C)=O,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.5598,0.0260086139576871,"[-4.58, -4.58, -4.5766, -4.5132, -4.5492]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=50598)'"", "" 'CompSol Binary (entry number=50599)'"", "" 'CompSol Binary (entry number=50603)'""]",73.095,72.107,5,5
CN(C)C=O,C[N+]([O-])=O,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.57885,0.0443843159235334,"[-5.55, -5.55, -5.56, -5.6554]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=51050)'"", "" 'CompSol Binary (entry number=51051)'""]",73.095,61.04,5,4
CS(=O)C,CCCCCCCC,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-2.7859,0.0640255157469791,"[-2.826, -2.725, -2.8652, -2.7757, -2.6852, -2.8383]","["" 'CompSol Binary (entry number=57161)'"", "" 'CompSol Binary (entry number=57164)'"", "" 'CompSol Binary (entry number=57167)'"", "" 'CompSol Binary (entry number=57171)'"", "" 'CompSol Binary (entry number=57175)'"", "" 'CompSol Binary (entry number=57176)'""]",78.136,114.232,4,8
CS(=O)C,Cc1ccccc1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.52653333333333,0.0881085063367259,"[-4.5248, -4.6353, -4.4195]","["" 'CompSol Binary (entry number=57125)'"", "" 'CompSol Binary (entry number=57129)'"", "" 'CompSol Binary (entry number=57137)'""]",78.136,92.141,4,7
CS(=O)C,CCO,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-5.23906666666667,0.090551360502694,"[-5.3454, -5.2477, -5.1241]","["" 'CompSol Binary (entry number=57031)'"", "" 'CompSol Binary (entry number=57032)'"", "" 'CompSol Binary (entry number=57036)'""]",78.136,46.069,4,3
CS(=O)C,C1COCCO1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.84193333333333,0.107348974015694,"[-4.6929, -4.9415, -4.8914]","["" 'CompSol Binary (entry number=56802)'"", "" 'CompSol Binary (entry number=56803)'"", "" 'CompSol Binary (entry number=56804)'""]",78.136,88.106,4,6
CS(=O)C,CCC(C)=O,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.18555,0.077305319998044,"[-4.0815, -4.2829, -4.1466, -4.2312]","["" 'CompSol Binary (entry number=56848)'"", "" 'CompSol Binary (entry number=56849)'"", "" 'CompSol Binary (entry number=56850)'"", "" 'CompSol Binary (entry number=56851)'""]",78.136,72.107,4,5
CS(=O)C,C[N+]([O-])=O,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.6256,0.0272999999999999,"[-5.5983, -5.6529]","["" 'CompSol Binary (entry number=57152)'"", "" 'CompSol Binary (entry number=57153)'""]",78.136,61.04,4,4
CCO,CCCCCCCC,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.29771666666667,0.0312087817057245,"[-4.32, -4.32, -4.305, -4.3171, -4.2928, -4.2314]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=40004)'"", "" 'CompSol Binary (entry number=40005)'"", "" 'CompSol Binary (entry number=40006)'"", "" 'CompSol Binary (entry number=40007)'""]",46.069,114.232,3,8
CCO,Cc1ccccc1,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.4609,0.0798717471951128,"[-4.47, -4.47, -4.318, -4.4812, -4.5653]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=39923)'"", "" 'CompSol Binary (entry number=39928)'"", "" 'CompSol Binary (entry number=39929)'""]",46.069,92.141,3,7
CCO,C1COCCO1,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.68405,0.0060846117378187,"[-4.69, -4.69, -4.6763, -4.6799]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=39002)'"", "" 'CompSol Binary (entry number=39003)'""]",46.069,88.106,3,6
CCO,CCC(C)=O,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.29898,0.0255534263847337,"[-4.31, -4.31, -4.3288, -4.2929, -4.2532]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=39159)'"", "" 'CompSol Binary (entry number=39164)'"", "" 'CompSol Binary (entry number=39168)'""]",46.069,72.107,3,5
CCO,C[N+]([O-])=O,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.258975,0.0427487061207703,"[-4.23, -4.23, -4.2435, -4.3324]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=39982)'"", "" 'CompSol Binary (entry number=39983)'""]",46.069,61.04,3,4
CCOC1=CC=CC=C1,CCCCCCCC,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.77236666666667,0.0169608044882574,"[-4.7798, -4.7884, -4.7489]","["" 'CompSol Binary (entry number=40511)'"", "" 'CompSol Binary (entry number=40512)'"", "" 'CompSol Binary (entry number=40513)'""]",122.167,114.232,9,8
CCOC1=CC=CC=C1,Cc1ccccc1,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.02195,0.0271500000000002,"[-5.0491, -4.9948]","["" 'CompSol Binary (entry number=40506)'"", "" 'CompSol Binary (entry number=40507)'""]",122.167,92.141,9,7
CCOC1=CC=CC=C1,CCO,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.35585,0.08925,"[-3.2666, -3.4451]","["" 'CompSol Binary (entry number=40501)'"", "" 'CompSol Binary (entry number=40502)'""]",122.167,46.069,9,3
CCOC1=CC=CC=C1,C1COCCO1,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.8487,0.0172999999999997,"[-4.8314, -4.866]","["" 'CompSol Binary (entry number=40492)'"", "" 'CompSol Binary (entry number=40493)'""]",122.167,88.106,9,6
CCOC1=CC=CC=C1,CCC(C)=O,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.26925,0.0072500000000004,"[-4.262, -4.2765]","["" 'CompSol Binary (entry number=40497)'"", "" 'CompSol Binary (entry number=40498)'""]",122.167,72.107,9,5
CCOC1=CC=CC=C1,C[N+]([O-])=O,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.3921,0.0495999999999999,"[-4.3425, -4.4417]","["" 'CompSol Binary (entry number=40508)'"", "" 'CompSol Binary (entry number=40509)'""]",122.167,61.04,9,4
CCOC(=O)C,CCCCCCCC,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.7092,0.0055054518434003,"[-4.71, -4.71, -4.7173, -4.7086, -4.6986, -4.7107]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A3)'"", "" 'CompSol Binary (entry number=30550)'"", "" 'CompSol Binary (entry number=30551)'"", "" 'CompSol Binary (entry number=30552)'"", "" 'CompSol Binary (entry number=30553)'""]",88.106,114.232,6,8
CCOC(=O)C,Cc1ccccc1,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.03705,0.0071402030783444,"[-5.03, -5.03, -5.0425, -5.0457]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A3)'"", "" 'CompSol Binary (entry number=30432)'"", "" 'CompSol Binary (entry number=30436)'""]",88.106,92.141,6,7
CCOC(=O)C,CCO,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.131825,0.0660850351819531,"[-4.12, -4.12, -4.0517, -4.2356]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A3)'"", "" 'CompSol Binary (entry number=30362)'"", "" 'CompSol Binary (entry number=30366)'""]",88.106,46.069,6,3
CCOC(=O)C,C1COCCO1,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.012425,0.01570929263207,"[-5.01, -5.01, -5.0368, -4.9929]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A3)'"", "" 'CompSol Binary (entry number=30070)'"", "" 'CompSol Binary (entry number=30117)'""]",88.106,88.106,6,6
CCOC(=O)C,C[N+]([O-])=O,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.960025,0.0604947260097934,"[-4.92, -4.92, -4.9359, -5.0642]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A3)'"", "" 'CompSol Binary (entry number=30534)'"", "" 'CompSol Binary (entry number=30535)'""]",88.106,61.04,6,4
C1=CC=C(C=C1)F,CCCCCCCC,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.1135,0.0697633858123299,"[-5.16, -5.141, -5.1596, -4.9934]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=41173)'"", "" 'CompSol Binary (entry number=41174)'"", "" 'CompSol Binary (entry number=41175)'""]",96.104,114.232,7,8
C1=CC=C(C=C1)F,Cc1ccccc1,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.23963333333333,0.0198347058348632,"[-5.22, -5.2321, -5.2668]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=41168)'"", "" 'CompSol Binary (entry number=41169)'""]",96.104,92.141,7,7
C1=CC=C(C=C1)F,CCO,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.31746666666667,0.0918296369492018,"[-3.25, -3.2551, -3.4473]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=41158)'"", "" 'CompSol Binary (entry number=41159)'""]",96.104,46.069,7,3
C1=CC=C(C=C1)F,C1COCCO1,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.1635,0.0201161626559344,"[-5.16, -5.1408, -5.1897]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=41145)'"", "" 'CompSol Binary (entry number=41146)'""]",96.104,88.106,7,6
C1=CC=C(C=C1)F,CCC(C)=O,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.62513333333333,0.0199733711615129,"[-4.64, -4.6385, -4.5969]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=41151)'"", "" 'CompSol Binary (entry number=41152)'""]",96.104,72.107,7,5
C1=CC=C(C=C1)F,C[N+]([O-])=O,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.5287,0.0698132270179992,"[-4.47, -4.4893, -4.6268]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=41170)'"", "" 'CompSol Binary (entry number=41171)'""]",96.104,61.04,7,4
CCCCCCC,c1ccccc1,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.00434285714286,0.0165177702700417,"[-3.97, -3.9985, -4.0225, -4.023, -4.0086, -4.0039, -4.0039]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=41993)'"", "" 'CompSol Binary (entry number=41994)'"", "" 'CompSol Binary (entry number=41995)'"", "" 'CompSol Binary (entry number=42013)'"", "" 'CompSol Binary (entry number=42144)'"", "" 'CompSol Binary (entry number=42147)'""]",100.205,78.114,7,6
CCCCCCC,Cc1ccccc1,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.7369,0.0280865626234323,"[-4.73, -4.7564, -4.7551, -4.6919, -4.6984, -4.778, -4.7547, -4.7307]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=42480)'"", "" 'CompSol Binary (entry number=42481)'"", "" 'CompSol Binary (entry number=42482)'"", "" 'CompSol Binary (entry number=42483)'"", "" 'CompSol Binary (entry number=42502)'"", "" 'CompSol Binary (entry number=42544)'"", "" 'CompSol Binary (entry number=42548)'""]",100.205,92.141,7,7
CCCCCCC,Cc1ccc(C)cc1,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",-5.4458,0.0558000000000001,"[-5.39, -5.5016]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=41506)'""]",100.205,106.168,7,8
CCCCCCC,CCO,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-2.19648333333333,0.0621468265928,"[-2.24, -2.2317, -2.2343, -2.2527, -2.0939, -2.1263]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=42272)'"", "" 'CompSol Binary (entry number=42280)'"", "" 'CompSol Binary (entry number=42282)'"", "" 'CompSol Binary (entry number=42296)'"", "" 'CompSol Binary (entry number=42303)'""]",100.205,46.069,7,3
CCCCCCC,CCCO,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-2.9698,0.0148781719307179,"[-2.99, -2.9546, -2.9648]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=41648)'"", "" 'CompSol Binary (entry number=41656)'""]",100.205,60.096,7,4
CCCCCCC,CCCCO,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-3.718925,0.0308306969593618,"[-3.75, -3.6873, -3.6889, -3.7495]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=41556)'"", "" 'CompSol Binary (entry number=41565)'"", "" 'CompSol Binary (entry number=41566)'""]",100.205,74.123,7,5
CCCCCCC,CCCCCO,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",-4.48225,0.0177499999999999,"[-4.5, -4.4645]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=41641)'""]",100.205,88.15,7,6
CCCCCCC,CCCCCCO,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",-5.2735,0.0064999999999999,"[-5.28, -5.267]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=41599)'""]",100.205,102.177,7,7
CCCCCCC,CC(C)=O,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-2.5696,0.0268046015949998,"[-2.55, -2.6075, -2.5513]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=41861)'"", "" 'CompSol Binary (entry number=41867)'""]",100.205,58.08,7,4
CCCCCCC,CCC(C)=O,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.39003333333333,0.0297110903349051,"[-3.4, -3.3497, -3.4204]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=41723)'"", "" 'CompSol Binary (entry number=41728)'""]",100.205,72.107,7,5
CCCCCCCO,c1ccccc1,"InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.83366666666667,0.0051854497287014,"[-3.83, -3.83, -3.841]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=10479)'""]",116.204,78.114,8,6
CCCCCCCCCCCCCCCC,C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/CH4/h1H4,0.451357142857143,0.0803607732513259,"[0.5466, 0.4548, 0.577, 0.3217, 0.4284, 0.4301, 0.4009]","["" 'CompSol Binary (entry number=43876)'"", "" 'CompSol Binary (entry number=43885)'"", "" 'CompSol Binary (entry number=43888)'"", "" 'CompSol Binary (entry number=43889)'"", "" 'CompSol Binary (entry number=43890)'"", "" 'CompSol Binary (entry number=43891)'"", "" 'CompSol Binary (entry number=43894)'""]",226.448,16.043,16,1
CCCCCCCCCCCCCCCC,CC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C2H6/c1-2/h1-2H3,-0.65508,0.0230265412079192,"[-0.6792, -0.6594, -0.6135, -0.6725, -0.6508]","["" 'CompSol Binary (entry number=43587)'"", "" 'CompSol Binary (entry number=43596)'"", "" 'CompSol Binary (entry number=43597)'"", "" 'CompSol Binary (entry number=43598)'"", "" 'CompSol Binary (entry number=43599)'""]",226.448,30.07,16,2
CCCCCCCCCCCCCCCC,CCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.41962857142857,0.0158170535711766,"[-1.4135, -1.4132, -1.432, -1.3874, -1.4288, -1.4233, -1.4392]","["" 'CompSol Binary (entry number=44108)'"", "" 'CompSol Binary (entry number=44113)'"", "" 'CompSol Binary (entry number=44116)'"", "" 'CompSol Binary (entry number=44122)'"", "" 'CompSol Binary (entry number=44125)'"", "" 'CompSol Binary (entry number=44126)'"", "" 'CompSol Binary (entry number=44127)'""]",226.448,44.097,16,3
CCCCCCCCCCCCCCCC,CCCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.205025,0.0020861148098798,"[-2.2021, -2.205, -2.205, -2.208]","["" 'CompSol Binary (entry number=43390)'"", "" 'CompSol Binary (entry number=43394)'"", "" 'CompSol Binary (entry number=43395)'"", "" 'CompSol Binary (entry number=43396)'""]",226.448,58.124,16,4
CCCCCCCCCCCCCCCC,CCCCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.93366666666667,0.0392763146042101,"[-2.8964, -2.9332, -2.88, -2.9034, -3.018, -2.9638, -2.9291, -2.9567, -2.9224]","["" 'CompSol Binary (entry number=44052)'"", "" 'CompSol Binary (entry number=44053)'"", "" 'CompSol Binary (entry number=44059)'"", "" 'CompSol Binary (entry number=44060)'"", "" 'CompSol Binary (entry number=44061)'"", "" 'CompSol Binary (entry number=44067)'"", "" 'CompSol Binary (entry number=44068)'"", "" 'CompSol Binary (entry number=44069)'"", "" 'CompSol Binary (entry number=44070)'""]",226.448,72.151,16,5
CCCCCCCCCCCCCCCC,CCCCCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.63935833333333,0.0211592949761774,"[-3.6923, -3.6353, -3.6366, -3.6353, -3.6419, -3.6553, -3.607, -3.612, -3.6333, -3.6261, -3.6419, -3.6553]","["" 'CompSol Binary (entry number=43731)'"", "" 'CompSol Binary (entry number=43735)'"", "" 'CompSol Binary (entry number=43737)'"", "" 'CompSol Binary (entry number=43744)'"", "" 'CompSol Binary (entry number=43745)'"", "" 'CompSol Binary (entry number=43759)'"", "" 'CompSol Binary (entry number=43764)'"", "" 'CompSol Binary (entry number=43765)'"", "" 'CompSol Binary (entry number=43788)'"", "" 'CompSol Binary (entry number=43802)'"", "" 'CompSol Binary (entry number=43804)'"", "" 'CompSol Binary (entry number=43813)'""]",226.448,86.178,16,6
CCCCCCCCCCCCCCCC,CCCCCCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.33686666666667,0.0166649332431907,"[-4.3806, -4.3352, -4.3301, -4.3219, -4.325, -4.3339, -4.3365, -4.343, -4.3256]","["" 'CompSol Binary (entry number=43666)'"", "" 'CompSol Binary (entry number=43680)'"", "" 'CompSol Binary (entry number=43688)'"", "" 'CompSol Binary (entry number=43690)'"", "" 'CompSol Binary (entry number=43691)'"", "" 'CompSol Binary (entry number=43693)'"", "" 'CompSol Binary (entry number=43701)'"", "" 'CompSol Binary (entry number=43703)'"", "" 'CompSol Binary (entry number=43708)'""]",226.448,100.205,16,7
CCCCCCCCCCCCCCCC,CCCCCCCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.0127,0.0201780202200316,"[-5.0555, -5.0332, -5.0118, -5.008, -4.9958, -5.0013, -5.0062, -4.9898]","["" 'CompSol Binary (entry number=44008)'"", "" 'CompSol Binary (entry number=44012)'"", "" 'CompSol Binary (entry number=44013)'"", "" 'CompSol Binary (entry number=44014)'"", "" 'CompSol Binary (entry number=44019)'"", "" 'CompSol Binary (entry number=44026)'"", "" 'CompSol Binary (entry number=44027)'"", "" 'CompSol Binary (entry number=44029)'""]",226.448,114.232,16,8
CCCCCCCCCCCCCCCC,CC(C)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-1.90775,0.01445,"[-1.8933, -1.9222]","["" 'CompSol Binary (entry number=43139)'"", "" 'CompSol Binary (entry number=43140)'""]",226.448,58.124,16,4
CCCCCCCCCCCCCCCC,CCCC(C)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.44646666666667,0.0248974340489582,"[-3.4455, -3.4812, -3.4747, -3.4343, -3.4343, -3.4088]","["" 'CompSol Binary (entry number=43130)'"", "" 'CompSol Binary (entry number=43131)'"", "" 'CompSol Binary (entry number=43132)'"", "" 'CompSol Binary (entry number=43135)'"", "" 'CompSol Binary (entry number=43136)'"", "" 'CompSol Binary (entry number=43137)'""]",226.448,86.178,16,6
CCCCCCCCCCCCCCCC,CC(C)CC(C)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.849425,0.0255014092747832,"[-3.892, -3.8251, -3.8442, -3.8364]","["" 'CompSol Binary (entry number=43035)'"", "" 'CompSol Binary (entry number=43036)'"", "" 'CompSol Binary (entry number=43037)'"", "" 'CompSol Binary (entry number=43038)'""]",226.448,100.205,16,7
CCCCCCCCCCCCCCCC,CC(C)CC(C)(C)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",-4.2573,0.0,[-4.2573],"["" 'CompSol Binary (entry number=43004)'""]",226.448,114.232,16,8
CCCCCCCCCCCCCCCC,C1CCCC1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-3.31483333333333,0.0180691880159445,"[-3.297, -3.3396, -3.3079]","["" 'CompSol Binary (entry number=43550)'"", "" 'CompSol Binary (entry number=43551)'"", "" 'CompSol Binary (entry number=43555)'""]",226.448,70.135,16,5
CCCCCCCCCCCCCCCC,C1CCCCC1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.97202222222222,0.0174934132224915,"[-4.0145, -3.9742, -3.9732, -3.9732, -3.9808, -3.957, -3.9533, -3.9562, -3.9658]","["" 'CompSol Binary (entry number=43495)'"", "" 'CompSol Binary (entry number=43496)'"", "" 'CompSol Binary (entry number=43497)'"", "" 'CompSol Binary (entry number=43506)'"", "" 'CompSol Binary (entry number=43520)'"", "" 'CompSol Binary (entry number=43521)'"", "" 'CompSol Binary (entry number=43522)'"", "" 'CompSol Binary (entry number=43527)'"", "" 'CompSol Binary (entry number=43532)'""]",226.448,84.162,16,6
CCCCCCCCCCCCCCCC,C=C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C2H4/c1-2/h1-2H2,-0.393,0.0,[-0.393],"["" 'CompSol Binary (entry number=43633)'""]",226.448,28.054,16,2
CCCCCCCCCCCCCCCC,CC=C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.3164,0.026,"[-1.3424, -1.2904]","["" 'CompSol Binary (entry number=42990)'"", "" 'CompSol Binary (entry number=42991)'""]",226.448,42.081,16,3
CCCCCCCCCCCCCCCC,C=CC=C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-2.1049,0.0,[-2.1049],"["" 'CompSol Binary (entry number=42847)'""]",226.448,54.092,16,4
CCCCCCCCCCCCCCCC,CCCCC=C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.5131,0.0,[-3.5131],"["" 'CompSol Binary (entry number=42935)'""]",226.448,84.162,16,6
CCCCCCCCCCCCCCCC,CC#C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C3H4/c1-3-2/h1H,2H3",-1.3978,0.0,[-1.3978],"["" 'CompSol Binary (entry number=42994)'""]",226.448,40.065,16,3
CCCCCCCCCCCCCCCC,c1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.81858333333333,0.0151909421110813,"[-3.8165, -3.8188, -3.8033, -3.8498, -3.8055, -3.8176]","["" 'CompSol Binary (entry number=43324)'"", "" 'CompSol Binary (entry number=43334)'"", "" 'CompSol Binary (entry number=43339)'"", "" 'CompSol Binary (entry number=43343)'"", "" 'CompSol Binary (entry number=43345)'"", "" 'CompSol Binary (entry number=43361)'""]",226.448,78.114,16,6
CCCCCCCCCCCCCCCC,Cc1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.5698,0.0130417279018795,"[-4.5647, -4.557, -4.5877]","["" 'CompSol Binary (entry number=43924)'"", "" 'CompSol Binary (entry number=43930)'"", "" 'CompSol Binary (entry number=43938)'""]",226.448,92.141,16,7
CCCCCCCCCCCCCCCC,CCc1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.1624,0.0,[-5.1624],"["" 'CompSol Binary (entry number=43642)'""]",226.448,106.168,16,8
CCCCCCCCCCCCCCCC,Cc1ccccc1C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",-5.3782,0.0,[-5.3782],"["" 'CompSol Binary (entry number=42845)'""]",226.448,106.168,16,8
CCCCCCCCCCCCCCCC,Cc1cccc(C)c1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",-5.2674,0.0,[-5.2674],"["" 'CompSol Binary (entry number=42861)'""]",226.448,106.168,16,8
CCCCCCCCCCCCCCCC,Cc1ccc(C)cc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",-5.2685,0.0,[-5.2685],"["" 'CompSol Binary (entry number=42862)'""]",226.448,106.168,16,8
CCCCCCCCCCCCCCCC,CCO,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-1.97328,0.0896144050920387,"[-1.9431, -2.1122, -1.8475, -2.0264, -1.9372]","["" 'CompSol Binary (entry number=43607)'"", "" 'CompSol Binary (entry number=43615)'"", "" 'CompSol Binary (entry number=43616)'"", "" 'CompSol Binary (entry number=43618)'"", "" 'CompSol Binary (entry number=43619)'""]",226.448,46.069,16,3
CCCCCCCCCCCCCCCC,CCCO,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-2.69553333333333,0.0047048438396567,"[-2.6993, -2.6984, -2.6889]","["" 'CompSol Binary (entry number=42965)'"", "" 'CompSol Binary (entry number=42967)'"", "" 'CompSol Binary (entry number=42989)'""]",226.448,60.096,16,4
CCCCCCCCCCCCCCCC,CC(C)O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-2.37403333333333,0.0038689648342791,"[-2.3711, -2.3795, -2.3715]","["" 'CompSol Binary (entry number=43159)'"", "" 'CompSol Binary (entry number=43167)'"", "" 'CompSol Binary (entry number=43168)'""]",226.448,60.096,16,4
CCCCCCCCCCCCCCCC,CCCCO,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-3.458,0.0099,"[-3.4481, -3.4679]","["" 'CompSol Binary (entry number=42875)'"", "" 'CompSol Binary (entry number=42878)'""]",226.448,74.123,16,5
CCCCCCCCCCCCCCCC,CCCCCO,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",-4.0763,0.0211000000000001,"[-4.0552, -4.0974]","["" 'CompSol Binary (entry number=42939)'"", "" 'CompSol Binary (entry number=42946)'""]",226.448,88.15,16,6
CCCCCCCCCCCCCCCC,CCCCCCO,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",-4.8948,0.0141999999999998,"[-4.8806, -4.909]","["" 'CompSol Binary (entry number=42918)'"", "" 'CompSol Binary (entry number=42925)'""]",226.448,102.177,16,7
CCCCCCCCCCCCCCCC,Cc1cccc(O)c1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",-5.7284,0.0,[-5.7284],"["" 'CompSol Binary (entry number=43212)'""]",226.448,108.14,16,8
CCCCCCCCCCCCCCCC,CCCCCCCO,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3",-5.4262,0.0,[-5.4262],"["" 'CompSol Binary (entry number=42909)'""]",226.448,116.204,16,8
CCCCCCCCCCCCCCCC,C1CCOC1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-3.42995,0.0014499999999999,"[-3.4285, -3.4314]","["" 'CompSol Binary (entry number=44186)'"", "" 'CompSol Binary (entry number=44187)'""]",226.448,72.107,16,5
CCCCCCCCCCCCCCCC,C1COCCO1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-3.81126666666667,0.039280218374591,"[-3.7823, -3.7847, -3.8668]","["" 'CompSol Binary (entry number=42865)'"", "" 'CompSol Binary (entry number=42866)'"", "" 'CompSol Binary (entry number=42868)'""]",226.448,88.106,16,6
CCCCCCCCCCCCCCCC,CCOCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",-2.7878,0.0078,"[-2.78, -2.7956]","["" 'CompSol Binary (entry number=42822)'"", "" 'CompSol Binary (entry number=42825)'""]",226.448,74.123,16,5
CCCCCCCCCCCCCCCC,COc1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",-5.21265,0.11455,"[-5.3272, -5.0981]","["" 'CompSol Binary (entry number=43921)'"", "" 'CompSol Binary (entry number=43922)'""]",226.448,108.14,16,8
CCCCCCCCCCCCCCCC,CC=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C2H4O/c1-2-3/h2H,1H3",-1.515,0.1628,"[-1.3522, -1.6778]","["" 'CompSol Binary (entry number=43228)'"", "" 'CompSol Binary (entry number=43231)'""]",226.448,44.053,16,3
CCCCCCCCCCCCCCCC,CCC=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3",-2.40583333333333,0.0478405917837794,"[-2.4215, -2.455, -2.341]","["" 'CompSol Binary (entry number=44097)'"", "" 'CompSol Binary (entry number=44098)'"", "" 'CompSol Binary (entry number=44102)'""]",226.448,58.08,16,4
CCCCCCCCCCCCCCCC,CCCC=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",-3.1777,0.0,[-3.1777],"["" 'CompSol Binary (entry number=43372)'""]",226.448,72.107,16,5
CCCCCCCCCCCCCCCC,O=Cc1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,-5.3659,0.0,[-5.3659],"["" 'CompSol Binary (entry number=43309)'""]",226.448,106.124,16,8
CCCCCCCCCCCCCCCC,CC(C)=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-2.300525,0.0624305764429579,"[-2.2543, -2.3948, -2.2352, -2.3178]","["" 'CompSol Binary (entry number=43172)'"", "" 'CompSol Binary (entry number=43179)'"", "" 'CompSol Binary (entry number=43180)'"", "" 'CompSol Binary (entry number=43182)'""]",226.448,58.08,16,4
CCCCCCCCCCCCCCCC,CCC(C)=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.07924,0.0498448633261241,"[-3.0751, -3.0767, -3.1693, -3.0577, -3.0174]","["" 'CompSol Binary (entry number=43066)'"", "" 'CompSol Binary (entry number=43067)'"", "" 'CompSol Binary (entry number=43069)'"", "" 'CompSol Binary (entry number=43077)'"", "" 'CompSol Binary (entry number=43078)'""]",226.448,72.107,16,5
CCCCCCCCCCCCCCCC,O=C1CCCC1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,-4.21755,0.0138499999999997,"[-4.2314, -4.2037]","["" 'CompSol Binary (entry number=43557)'"", "" 'CompSol Binary (entry number=43558)'""]",226.448,84.118,16,6
CCCCCCCCCCCCCCCC,CCCC(C)=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3",-3.74453333333333,0.0558339402952083,"[-3.8232, -3.6993, -3.7111]","["" 'CompSol Binary (entry number=43147)'"", "" 'CompSol Binary (entry number=43152)'"", "" 'CompSol Binary (entry number=43153)'""]",226.448,86.134,16,6
CCCCCCCCCCCCCCCC,CCC(=O)CC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3",-3.72715,0.0299499999999999,"[-3.6972, -3.7571]","["" 'CompSol Binary (entry number=43213)'"", "" 'CompSol Binary (entry number=43221)'""]",226.448,86.134,16,6
CCCCCCCCCCCCCCCC,CCCCC(C)=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3",-4.3927,0.0,[-4.3927],"["" 'CompSol Binary (entry number=43092)'""]",226.448,100.161,16,7
CCCCCCCCCCCCCCCC,CCCCCC(C)=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3",-5.0631,0.0,[-5.0631],"["" 'CompSol Binary (entry number=43088)'""]",226.448,114.188,16,8
CCCCCCCCCCCCCCCC,CC(=O)c1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",-6.0407,0.0,[-6.0407],"["" 'CompSol Binary (entry number=42954)'""]",226.448,120.151,16,9
CCCCCCCCCCCCCCCC,COC=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C2H4O2/c1-4-2-3/h2H,1H3",-1.94235,0.0219499999999999,"[-1.9643, -1.9204]","["" 'CompSol Binary (entry number=43657)'"", "" 'CompSol Binary (entry number=43658)'""]",226.448,60.052,16,4
CCCCCCCCCCCCCCCC,CCOC=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3",-2.5466,0.0305000000000002,"[-2.5161, -2.5771]","["" 'CompSol Binary (entry number=43654)'"", "" 'CompSol Binary (entry number=43656)'""]",226.448,74.079,16,5
CCCCCCCCCCCCCCCC,COC(C)=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-2.63015,0.0202499999999999,"[-2.6099, -2.6504]","["" 'CompSol Binary (entry number=43272)'"", "" 'CompSol Binary (entry number=43278)'""]",226.448,74.079,16,5
CCCCCCCCCCCCCCCC,CCOC(C)=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.23426666666667,0.0137962152620042,"[-3.2317, -3.2523, -3.2188]","["" 'CompSol Binary (entry number=43254)'"", "" 'CompSol Binary (entry number=43257)'"", "" 'CompSol Binary (entry number=43261)'""]",226.448,88.106,16,6
CCCCCCCCCCCCCCCC,CCCOC(C)=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3",-3.90435,0.0002499999999998,"[-3.9046, -3.9041]","["" 'CompSol Binary (entry number=43285)'"", "" 'CompSol Binary (entry number=43286)'""]",226.448,102.133,16,7
CCCCCCCCCCCCCCCC,CCCCOC(=O)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3",-4.52165,0.12485,"[-4.3968, -4.6465]","["" 'CompSol Binary (entry number=43243)'"", "" 'CompSol Binary (entry number=43250)'""]",226.448,116.16,16,8
CCCCCCCCCCCCCCCC,CCCCCOC(C)=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3",-5.2356,0.0,[-5.2356],"["" 'CompSol Binary (entry number=43279)'""]",226.448,130.187,16,9
CCCCCCCCCCCCCCCC,CCN,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C2H7N/c1-2-3/h2-3H2,1H3",-2.2166,0.0,[-2.2166],"["" 'CompSol Binary (entry number=43585)'""]",226.448,45.085,16,3
CCCCCCCCCCCCCCCC,CCCN,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C3H9N/c1-2-3-4/h2-4H2,1H3",-2.8239,0.0,[-2.8239],"["" 'CompSol Binary (entry number=42955)'""]",226.448,59.112,16,4
CCCCCCCCCCCCCCCC,CCNCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",-3.2383,0.0,[-3.2383],"["" 'CompSol Binary (entry number=43965)'""]",226.448,73.139,16,5
CCCCCCCCCCCCCCCC,c1ccncc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,-4.0379,0.0097,"[-4.0476, -4.0282]","["" 'CompSol Binary (entry number=44158)'"", "" 'CompSol Binary (entry number=44160)'""]",226.448,79.102,16,6
CCCCCCCCCCCCCCCC,Nc1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",-5.3612,0.0,[-5.3612],"["" 'CompSol Binary (entry number=43310)'""]",226.448,93.129,16,7
CCCCCCCCCCCCCCCC,CNc1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",-6.0595,0.0,[-6.0595],"["" 'CompSol Binary (entry number=43989)'""]",226.448,107.156,16,8
CCCCCCCCCCCCCCCC,CC#N,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C2H3N/c1-2-3/h1H3,-2.04405,0.04305,"[-2.0871, -2.001]","["" 'CompSol Binary (entry number=43292)'"", "" 'CompSol Binary (entry number=43295)'""]",226.448,41.053,16,3
CCCCCCCCCCCCCCCC,CCC#N,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C3H5N/c1-2-3-4/h2H2,1H3",-2.6444,0.0101,"[-2.6545, -2.6343]","["" 'CompSol Binary (entry number=44129)'"", "" 'CompSol Binary (entry number=44130)'""]",226.448,55.08,16,4
CCCCCCCCCCCCCCCC,CCCC#N,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3",-3.3198,0.0,[-3.3198],"["" 'CompSol Binary (entry number=43397)'""]",226.448,69.107,16,5
CCCCCCCCCCCCCCCC,CC[N+]([O-])=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C2H5NO2/c1-2-3(4)5/h2H2,1H3",-3.16535,0.00675,"[-3.1721, -3.1586]","["" 'CompSol Binary (entry number=43967)'"", "" 'CompSol Binary (entry number=43968)'""]",226.448,75.067,16,5
CCCCCCCCCCCCCCCC,CCC[N+]([O-])=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3",-3.7917,0.0051999999999998,"[-3.7865, -3.7969]","["" 'CompSol Binary (entry number=42936)'"", "" 'CompSol Binary (entry number=42937)'""]",226.448,89.094,16,6
CCCCCCCCCCCCCCCC,[O-][N+](=O)c1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,-6.1183,0.0,[-6.1183],"["" 'CompSol Binary (entry number=43966)'""]",226.448,123.111,16,9
CCCCCCCCCCCCCCCC,Fc1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,-3.805,0.0,[-3.805],"["" 'CompSol Binary (entry number=43653)'""]",226.448,96.104,16,7
CCCCCCCCCCCCCCCC,ClCCl,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-2.7246,0.0165,"[-2.7081, -2.7411]","["" 'CompSol Binary (entry number=43572)'"", "" 'CompSol Binary (entry number=43574)'""]",226.448,84.933,16,3
CCCCCCCCCCCCCCCC,ClC(Cl)Cl,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/CHCl3/c2-1(3)4/h1H,-3.3783,0.0113000000000001,"[-3.3896, -3.367]","["" 'CompSol Binary (entry number=44202)'"", "" 'CompSol Binary (entry number=44203)'""]",226.448,119.378,16,4
CCCCCCCCCCCCCCCC,CC(Cl)(Cl)Cl,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3",-3.6688,0.0,[-3.6688],"["" 'CompSol Binary (entry number=42798)'""]",226.448,133.405,16,5
CCCCCCCCCCCCCCCC,CCCCl,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3",-3.0143,0.0,[-3.0143],"["" 'CompSol Binary (entry number=42908)'""]",226.448,78.542,16,4
CCCCCCCCCCCCCCCC,Clc1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,-4.9425,0.0,[-4.9425],"["" 'CompSol Binary (entry number=43477)'""]",226.448,112.559,16,7
CCCCCCCCCCCCCCCC,Clc1ccccc1Cl,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H,-6.04,0.0,[-6.04],"["" 'CompSol Binary (entry number=42839)'""]",226.448,147.004,16,8
CCCCCCCCCCCCCCCC,BrCBr,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/CH2Br2/c2-1-3/h1H2,-3.8661,0.0,[-3.8661],"["" 'CompSol Binary (entry number=43571)'""]",226.448,173.835,16,3
CCCCCCCCCCCCCCCC,Brc1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,-5.4747,0.0,[-5.4747],"["" 'CompSol Binary (entry number=43371)'""]",226.448,157.01,16,7
CCCCCCCCCCCCCCCC,ClC(Cl)=C(Cl)Cl,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C2Cl4/c3-1(4)2(5)6,-4.8819,0.0,[-4.8819],"["" 'CompSol Binary (entry number=44172)'""]",226.448,165.834,16,6
CCCCCCCCCCCCCCCC,O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/H2O/h1H2,-0.4155,0.0668,"[-0.4823, -0.3487]","["" 'CompSol Binary (entry number=44209)'"", "" 'CompSol Binary (entry number=44211)'""]",226.448,18.015,16,1
CCCCCCCCCCCCCCCC,S,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/H2S/h1H2,-0.8835,0.0,[-0.8835],"["" 'CompSol Binary (entry number=43867)'""]",226.448,34.083,16,1
CCCCCCCCCCCCCCCC,CCCCCCCCO,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",-6.1689,0.0,[-6.1689],"["" 'CompSol Binary (entry number=42938)'""]",226.448,130.231,16,9
CCCCCCCCCCCCCCCC,CCCCCCCC=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3",-5.8159,0.0,[-5.8159],"["" 'CompSol Binary (entry number=44005)'""]",226.448,128.215,16,9
CCCCCCCCCCCCCCCC,C1CCOCC1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,-3.8863,0.0,[-3.8863],"["" 'CompSol Binary (entry number=44182)'""]",226.448,86.134,16,6
CCCCCCCCCCCCCCCC,C[N+]([O-])=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-2.51856666666667,0.0393820037862756,"[-2.4733, -2.5693, -2.5131]","["" 'CompSol Binary (entry number=43984)'"", "" 'CompSol Binary (entry number=43985)'"", "" 'CompSol Binary (entry number=43988)'""]",226.448,61.04,16,4
CCCCCCCCCCCCCCCC,Ic1ccccc1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,-6.1139,0.0,[-6.1139],"["" 'CompSol Binary (entry number=43871)'""]",226.448,204.01,16,7
CCCCCC,CCCCCCCC,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.42454,0.013732821996953,"[-5.42, -5.4268, -5.4103, -5.4158, -5.4498]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=45532)'"", "" 'CompSol Binary (entry number=45533)'"", "" 'CompSol Binary (entry number=45534)'"", "" 'CompSol Binary (entry number=45535)'""]",86.178,114.232,6,8
CCCCCC,c1ccccc1,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.03095,0.02095,"[-4.01, -4.0519]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=45148)'""]",86.178,78.114,6,6
CCCCCC,Cc1ccccc1,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.77843333333333,0.0415615473992756,"[-4.75, -4.7481, -4.8372]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=45450)'"", "" 'CompSol Binary (entry number=45466)'""]",86.178,92.141,6,7
CCCCCC,CO,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/CH4O/c1-2/h2H,1H3",-1.5111,0.0423873408775152,"[-1.57, -1.472, -1.4913]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=45428)'"", "" 'CompSol Binary (entry number=45434)'""]",86.178,32.042,6,2
CCCCCC,CCCO,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-2.99295,0.02705,"[-3.02, -2.9659]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=44985)'""]",86.178,60.096,6,4
CCCCCC,C1COCCO1,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.06286666666667,0.0145385311805865,"[-4.07, -4.0426, -4.076]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=44872)'"", "" 'CompSol Binary (entry number=44873)'""]",86.178,88.106,6,6
CCCCCC,CC(C)=O,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-2.6792,0.0008000000000001,"[-2.68, -2.6784]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=45106)'""]",86.178,58.08,6,4
CCCCCC,CCC(C)=O,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.430075,0.035608101255192,"[-3.4, -3.3919, -3.4504, -3.478]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=45006)'"", "" 'CompSol Binary (entry number=45018)'"", "" 'CompSol Binary (entry number=45019)'""]",86.178,72.107,6,5
CCCCCC,CCOC(C)=O,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.6092,0.0091999999999998,"[-3.6, -3.6184]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=45129)'""]",86.178,88.106,6,6
CCCCCC,C[N+]([O-])=O,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-2.7954,0.0791785745430333,"[-2.76, -2.9051, -2.7211]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=45520)'"", "" 'CompSol Binary (entry number=45521)'""]",86.178,61.04,6,4
C1=CC=C(C=C1)I,CCCCCCCC,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.74323333333333,0.0223123782287369,"[-4.76, -4.758, -4.7117]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=46273)'"", "" 'CompSol Binary (entry number=46274)'""]",204.01,114.232,7,8
C1=CC=C(C=C1)I,Cc1ccccc1,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.02803333333333,0.0265358039050804,"[-5.05, -5.0434, -4.9907]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=46268)'"", "" 'CompSol Binary (entry number=46269)'""]",204.01,92.141,7,7
C1=CC=C(C=C1)I,CCO,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.03663333333333,0.103396077724877,"[-2.96, -2.9671, -3.1828]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=46265)'"", "" 'CompSol Binary (entry number=46266)'""]",204.01,46.069,7,3
C1=CC=C(C=C1)I,C1COCCO1,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.939,0.0078209121377667,"[-4.95, -4.9345, -4.9325]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=46257)'"", "" 'CompSol Binary (entry number=46258)'""]",204.01,88.106,7,6
C1=CC=C(C=C1)I,CCC(C)=O,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.21626666666667,0.009752378627232,"[-4.23, -4.2083, -4.2105]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=46259)'"", "" 'CompSol Binary (entry number=46260)'""]",204.01,72.107,7,5
C1=CC=C(C=C1)I,C[N+]([O-])=O,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.0387,0.0496576949391194,"[-4.0, -4.0073, -4.1088]","["" 'Abraham Paper (A6)'"", "" 'CompSol Binary (entry number=46271)'"", "" 'CompSol Binary (entry number=46272)'""]",204.01,61.04,7,4
CC(C)CC(C)(C)C,CCCCC,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.24346666666667,0.0139585895498874,"[-3.23, -3.2627, -3.2377]","["" 'Abraham Paper (A31)'"", "" 'CompSol Binary (entry number=16533)'"", "" 'CompSol Binary (entry number=16534)'""]",114.232,72.151,8,5
CC(C)CC(C)(C)C,CCCCCCCC,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.31634,0.0669967939531437,"[-5.26, -5.3013, -5.2633, -5.3134, -5.4437]","["" 'Abraham Paper (A31)'"", "" 'CompSol Binary (entry number=16529)'"", "" 'CompSol Binary (entry number=16530)'"", "" 'CompSol Binary (entry number=16531)'"", "" 'CompSol Binary (entry number=16532)'""]",114.232,114.232,8,8
CC(C)CC(C)(C)C,Cc1ccccc1,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.66436666666667,0.0190158413493125,"[-4.68, -4.6376, -4.6755]","["" 'Abraham Paper (A31)'"", "" 'CompSol Binary (entry number=16491)'"", "" 'CompSol Binary (entry number=16499)'""]",114.232,92.141,8,7
CC(C)CC(C)(C)C,CCO,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-2.36486666666667,0.102250552837408,"[-2.44, -2.2203, -2.4343]","["" 'Abraham Paper (A31)'"", "" 'CompSol Binary (entry number=16437)'"", "" 'CompSol Binary (entry number=16438)'""]",114.232,46.069,8,3
CC(C)CC(C)(C)C,C1COCCO1,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.00696666666667,0.0182201963643523,"[-4.02, -3.9812, -4.0197]","["" 'Abraham Paper (A31)'"", "" 'CompSol Binary (entry number=16266)'"", "" 'CompSol Binary (entry number=16267)'""]",114.232,88.106,8,6
CC(C)CC(C)(C)C,CCC(C)=O,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.38636666666667,0.0175423930965975,"[-3.4, -3.3616, -3.3975]","["" 'Abraham Paper (A31)'"", "" 'CompSol Binary (entry number=16305)'"", "" 'CompSol Binary (entry number=16306)'""]",114.232,72.107,8,5
CC(C)CC(C)(C)C,C[N+]([O-])=O,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-2.73926666666667,0.0609813814937716,"[-2.69, -2.7026, -2.8252]","["" 'Abraham Paper (A31)'"", "" 'CompSol Binary (entry number=16524)'"", "" 'CompSol Binary (entry number=16526)'""]",114.232,61.04,8,4
CC(C)O,CCCCCCCC,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.40365,0.063486632451249,"[-4.32, -4.32, -4.4633, -4.4768, -4.4394, -4.4024]","["" 'Abraham Paper (A1)'"", "" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=25317)'"", "" 'CompSol Binary (entry number=25318)'"", "" 'CompSol Binary (entry number=25319)'"", "" 'CompSol Binary (entry number=25320)'""]",60.096,114.232,4,8
CC(C)O,Cc1ccccc1,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.37831666666667,0.0117601610911115,"[-4.38, -4.38, -4.3711, -4.3962, -4.3846, -4.358]","["" 'Abraham Paper (A1)'"", "" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=25279)'"", "" 'CompSol Binary (entry number=25280)'"", "" 'CompSol Binary (entry number=25281)'"", "" 'CompSol Binary (entry number=25282)'""]",60.096,92.141,4,7
CC(C)O,CCO,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.94461,0.0573438654086033,"[-4.84, -4.84, -4.9592, -4.962, -4.957, -4.95, -4.9303, -5.0006, -5.0001, -5.0069]","["" 'Abraham Paper (A1)'"", "" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=25134)'"", "" 'CompSol Binary (entry number=25135)'"", "" 'CompSol Binary (entry number=25136)'"", "" 'CompSol Binary (entry number=25137)'"", "" 'CompSol Binary (entry number=25138)'"", "" 'CompSol Binary (entry number=25139)'"", "" 'CompSol Binary (entry number=25155)'"", "" 'CompSol Binary (entry number=25156)'""]",60.096,46.069,4,3
CC(C)O,C1COCCO1,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.55285,0.0113138189838798,"[-4.56, -4.56, -4.5333, -4.5581]","["" 'Abraham Paper (A1)'"", "" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=24714)'"", "" 'CompSol Binary (entry number=24715)'""]",60.096,88.106,4,6
CC(C)O,CCC(C)=O,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.138275,0.0717722570008773,"[-4.08, -4.08, -4.1373, -4.2558]","["" 'Abraham Paper (A1)'"", "" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=24857)'"", "" 'CompSol Binary (entry number=24864)'""]",60.096,72.107,4,5
CC(C)O,C[N+]([O-])=O,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-3.9189,0.0477184974616762,"[-3.89, -3.89, -3.8941, -4.0015]","["" 'Abraham Paper (A1)'"", "" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=25306)'"", "" 'CompSol Binary (entry number=25307)'""]",60.096,61.04,4,4
CC1=CC(O)=CC=C1,CCCCCCCC,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.08095,0.05315,"[-4.1341, -4.0278]","["" 'CompSol Binary (entry number=27435)'"", "" 'CompSol Binary (entry number=27436)'""]",108.14,114.232,8,8
CC1=CC(O)=CC=C1,Cc1ccccc1,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.6251,0.0432000000000001,"[-4.6683, -4.5819]","["" 'CompSol Binary (entry number=27431)'"", "" 'CompSol Binary (entry number=27432)'""]",108.14,92.141,8,7
CC1=CC(O)=CC=C1,CCO,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-5.5277,0.0546000000000002,"[-5.4731, -5.5823]","["" 'CompSol Binary (entry number=27426)'"", "" 'CompSol Binary (entry number=27427)'""]",108.14,46.069,8,3
CC1=CC(O)=CC=C1,C1COCCO1,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-6.8189,0.0,[-6.8189],"["" 'CompSol Binary (entry number=27344)'""]",108.14,88.106,8,6
CC1=CC(O)=CC=C1,CCC(C)=O,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-5.9782,0.0030999999999998,"[-5.9751, -5.9813]","["" 'CompSol Binary (entry number=27362)'"", "" 'CompSol Binary (entry number=27363)'""]",108.14,72.107,8,5
CC1=CC(O)=CC=C1,C[N+]([O-])=O,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.67895,0.0627499999999999,"[-4.6162, -4.7417]","["" 'CompSol Binary (entry number=27433)'"", "" 'CompSol Binary (entry number=27434)'""]",108.14,61.04,8,4
COCCO,CCCCCCCC,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.76232,0.0387851208583911,"[-3.78, -3.7896, -3.7783, -3.7785, -3.6852]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=22159)'"", "" 'CompSol Binary (entry number=22160)'"", "" 'CompSol Binary (entry number=22161)'"", "" 'CompSol Binary (entry number=22162)'""]",76.095,114.232,5,8
COCCO,Cc1ccccc1,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.55285,0.0508566858928104,"[-4.58, -4.4648, -4.5825, -4.5841]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=22142)'"", "" 'CompSol Binary (entry number=22146)'"", "" 'CompSol Binary (entry number=22147)'""]",76.095,92.141,5,7
COCCO,CCO,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.78836666666667,0.0764397947552336,"[-4.84, -4.8448, -4.6803]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=22116)'"", "" 'CompSol Binary (entry number=22121)'""]",76.095,46.069,5,3
COCCO,C1COCCO1,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.91963333333333,0.0289328340970755,"[-4.95, -4.9282, -4.8807]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=22012)'"", "" 'CompSol Binary (entry number=22013)'""]",76.095,88.106,5,6
COCCO,CCC(C)=O,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.29336666666667,0.0291497665323223,"[-4.32, -4.3073, -4.2528]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=22072)'"", "" 'CompSol Binary (entry number=22073)'""]",76.095,72.107,5,5
COCCO,C[N+]([O-])=O,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.9976,0.0306216698869718,"[-4.97, -4.9825, -5.0403]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=22155)'"", "" 'CompSol Binary (entry number=22156)'""]",76.095,61.04,5,4
C(Cl)Cl,CCCCCCCC,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.08356,0.0509395956010647,"[-5.07, -5.0402, -5.0681, -5.0563, -5.1832]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=37648)'"", "" 'CompSol Binary (entry number=37649)'"", "" 'CompSol Binary (entry number=37650)'"", "" 'CompSol Binary (entry number=37651)'""]",84.933,114.232,3,8
C(Cl)Cl,Cc1ccccc1,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.49506666666667,0.0168573096575013,"[-5.48, -5.4866, -5.5186]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=37639)'"", "" 'CompSol Binary (entry number=37640)'""]",84.933,92.141,3,7
C(Cl)Cl,CCO,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.7478,0.0514900637663877,"[-3.71, -3.7128, -3.8206]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=37623)'"", "" 'CompSol Binary (entry number=37624)'""]",84.933,46.069,3,3
C(Cl)Cl,C[N+]([O-])=O,InChI=1/CH2Cl2/c2-1-3/h1H2,InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.97643333333333,0.0487234600121497,"[-4.94, -4.944, -5.0453]","["" 'Abraham Paper (A7)'"", "" 'CompSol Binary (entry number=37644)'"", "" 'CompSol Binary (entry number=37645)'""]",84.933,61.04,3,4
CNC=O,CCCCCCCC,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.33798,0.0275869824373744,"[-3.31, -3.31, -3.3631, -3.3296, -3.3772]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=52522)'"", "" 'CompSol Binary (entry number=52523)'"", "" 'CompSol Binary (entry number=52528)'""]",59.068,114.232,4,8
CNC=O,Cc1ccccc1,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.3507,0.015132085117392,"[-4.34, -4.34, -4.3721]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=52510)'""]",59.068,92.141,4,7
CNC=O,CCO,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.95553333333333,0.13510453565871,"[-4.86, -4.86, -5.1466]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=52477)'""]",59.068,46.069,4,3
CNC=O,C1COCCO1,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.86836666666667,0.011832253471855,"[-4.86, -4.86, -4.8851]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=52381)'""]",59.068,88.106,4,6
CNC=O,CCC(C)=O,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.30246666666667,0.0459148003250467,"[-4.27, -4.27, -4.3674]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=52407)'""]",59.068,72.107,4,5
CNC=O,C[N+]([O-])=O,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H",InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.141,0.0,[-5.141],"["" 'CompSol Binary (entry number=52519)'""]",59.068,61.04,4,4
CCCCCCCC,CO,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/CH4O/c1-2/h2H,1H3",-1.4297,0.0203,"[-1.45, -1.4094]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=54378)'""]",114.232,32.042,8,2
CCCCCCCC,CCO,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-2.14105,0.03895,"[-2.18, -2.1021]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=54261)'""]",114.232,46.069,8,3
CCCCCCCC,CC(C)=O,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-2.53445,0.0144500000000001,"[-2.52, -2.5489]","["" 'Abraham Paper (A32)'"", "" 'CompSol Binary (entry number=54135)'""]",114.232,58.08,8,4
CCCCCCCCO,C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/CH4/h1H4,0.5203,0.0002999999999999,"[0.52, 0.5206]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13569)'""]",130.231,16.043,9,1
CCCCCCCCO,CC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C2H6/c1-2/h1-2H3,-0.5684,0.0015999999999999,"[-0.57, -0.5668]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13510)'""]",130.231,30.07,9,2
CCCCCCCCO,CCC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.2845,0.0355,"[-1.32, -1.249]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13639)'""]",130.231,44.097,9,3
CCCCCCCCO,CCCCC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.6966,0.0470890220752141,"[-2.66, -2.7572, -2.751, -2.662, -2.6528]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13625)'"", "" 'CompSol Binary (entry number=13626)'"", "" 'CompSol Binary (entry number=13627)'"", "" 'CompSol Binary (entry number=13628)'""]",130.231,72.151,9,5
CCCCCCCCO,CCCCCC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.36,0.0358101242667489,"[-3.33, -3.4181, -3.3611, -3.3308]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13553)'"", "" 'CompSol Binary (entry number=13562)'"", "" 'CompSol Binary (entry number=13563)'""]",130.231,86.178,9,6
CCCCCCCCO,CCCCCCC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.01776,0.0293046480954812,"[-4.02, -4.0733, -3.9946, -3.9946, -4.0063]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13538)'"", "" 'CompSol Binary (entry number=13539)'"", "" 'CompSol Binary (entry number=13547)'"", "" 'CompSol Binary (entry number=13551)'""]",130.231,100.205,9,7
CCCCCCCCO,CCCCCCCC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.62003333333333,0.0605881910019509,"[-4.5, -4.5974, -4.6324, -4.6359, -4.6685, -4.686]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13609)'"", "" 'CompSol Binary (entry number=13610)'"", "" 'CompSol Binary (entry number=13615)'"", "" 'CompSol Binary (entry number=13619)'"", "" 'CompSol Binary (entry number=13620)'""]",130.231,114.232,9,8
CCCCCCCCO,C1CCCCC1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.727975,0.0351297861507866,"[-3.7, -3.7, -3.786, -3.7259]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13479)'"", "" 'CompSol Binary (entry number=13480)'"", "" 'CompSol Binary (entry number=13481)'""]",130.231,84.162,9,6
CCCCCCCCO,C=C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C2H4/c1-2/h1-2H2,-0.37045,0.00955,"[-0.38, -0.3609]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13522)'""]",130.231,28.054,9,2
CCCCCCCCO,CC=C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.2458,0.0,[-1.2458],"["" 'CompSol Binary (entry number=13304)'""]",130.231,42.081,9,3
CCCCCCCCO,CCCCC=C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.2896,0.0003999999999999,"[-3.29, -3.2892]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13283)'""]",130.231,84.162,9,6
CCCCCCCCO,c1ccccc1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.8086,0.0124995999935998,"[-3.82, -3.8146, -3.7912]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13422)'"", "" 'CompSol Binary (entry number=13428)'""]",130.231,78.114,9,6
CCCCCCCCO,Cc1ccccc1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.49831666666667,0.0209967788534866,"[-4.52, -4.4719, -4.5229, -4.5112, -4.4912, -4.4727]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13585)'"", "" 'CompSol Binary (entry number=13586)'"", "" 'CompSol Binary (entry number=13587)'"", "" 'CompSol Binary (entry number=13588)'"", "" 'CompSol Binary (entry number=13592)'""]",130.231,92.141,9,7
CCCCCCCCO,CCc1ccccc1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.05465,0.0153500000000002,"[-5.07, -5.0393]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13525)'""]",130.231,106.168,9,8
CCCCCCCCO,Cc1ccccc1C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",-5.3015,0.0185,"[-5.32, -5.283]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13244)'""]",130.231,106.168,9,8
CCCCCCCCO,Cc1cccc(C)c1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",-5.16215,0.0078499999999999,"[-5.17, -5.1543]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13252)'""]",130.231,106.168,9,8
CCCCCCCCO,CO,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/CH4O/c1-2/h2H,1H3",-3.8753,0.0052999999999998,"[-3.87, -3.8806]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13575)'""]",130.231,32.042,9,2
CCCCCCCCO,CCO,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.426875,0.0758733607730671,"[-4.37, -4.5525, -4.4212, -4.3638]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13513)'"", "" 'CompSol Binary (entry number=13515)'"", "" 'CompSol Binary (entry number=13516)'""]",130.231,46.069,9,3
CCCCCCCCO,CCCO,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-5.02255,0.0025500000000002,"[-5.02, -5.0251]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13302)'""]",130.231,60.096,9,4
CCCCCCCCO,CC(C)O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-4.61335,0.0033499999999997,"[-4.61, -4.6167]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13377)'""]",130.231,60.096,9,4
CCCCCCCCO,CCCCO,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-5.7226,0.0026000000000001,"[-5.72, -5.7252]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13259)'""]",130.231,74.123,9,5
CCCCCCCCO,CCCCCO,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",-6.36735,0.0326500000000003,"[-6.4, -6.3347]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13288)'""]",130.231,88.15,9,6
CCCCCCCCO,CCCCCCO,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",-7.06025,0.0097499999999999,"[-7.07, -7.0505]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13278)'""]",130.231,102.177,9,7
CCCCCCCCO,C1CCOC1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-3.90035,0.00035,"[-3.9, -3.9007]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13662)'""]",130.231,72.107,9,5
CCCCCCCCO,CCOCC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",-2.98875,0.0012500000000002,"[-2.99, -2.9875]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13216)'""]",130.231,74.123,9,5
CCCCCCCCO,COC(C)(C)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3",-3.5182,0.0018,"[-3.52, -3.5164]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13360)'""]",130.231,88.15,9,6
CCCCCCCCO,COc1ccccc1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",-5.46125,0.00875,"[-5.47, -5.4525]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13580)'""]",130.231,108.14,9,8
CCCCCCCCO,CCC=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3",-4.1545,0.0,"[-4.1545, -4.1545]","["" 'CompSol Binary (entry number=13635)'"", "" 'CompSol Binary (entry number=13637)'""]",130.231,58.08,9,4
CCCCCCCCO,CCCC=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",-4.6427,0.0,[-4.6427],"["" 'CompSol Binary (entry number=13432)'""]",130.231,72.107,9,5
CCCCCCCCO,CC(C)=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.14493333333333,0.0075216723908686,"[-3.15, -3.1343, -3.1505]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13385)'"", "" 'CompSol Binary (entry number=13393)'""]",130.231,58.08,9,4
CCCCCCCCO,CCC(C)=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.78384,0.0290510309627731,"[-3.78, -3.7443, -3.7653, -3.801, -3.8286]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13326)'"", "" 'CompSol Binary (entry number=13334)'"", "" 'CompSol Binary (entry number=13335)'"", "" 'CompSol Binary (entry number=13336)'""]",130.231,72.107,9,5
CCCCCCCCO,O=C1CCCC1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,-5.01775,0.0077500000000001,"[-5.01, -5.0255]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13487)'""]",130.231,84.118,9,6
CCCCCCCCO,CCCC(C)=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3",-4.34715,0.00285,"[-4.35, -4.3443]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13376)'""]",130.231,86.134,9,6
CCCCCCCCO,CCC(=O)CC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3",-4.343,0.0190918830920367,"[-4.37, -4.3295, -4.3295]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13403)'"", "" 'CompSol Binary (entry number=13404)'""]",130.231,86.134,9,6
CCCCCCCCO,CCCCC(C)=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3",-5.0184,0.0015999999999998,"[-5.02, -5.0168]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13359)'""]",130.231,100.161,9,7
CCCCCCCCO,CCCCCC(C)=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3",-5.65325,0.0067500000000002,"[-5.66, -5.6465]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13358)'""]",130.231,114.188,9,8
CCCCCCCCO,COC(C)=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.15135,0.0013499999999999,"[-3.15, -3.1527]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13417)'""]",130.231,74.079,9,5
CCCCCCCCO,CCOC(C)=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.68715,0.0071499999999999,"[-3.68, -3.6943]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13413)'""]",130.231,88.106,9,6
CCCCCCCCO,CCCOC(C)=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3",-4.3256,0.0055999999999998,"[-4.32, -4.3312]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13419)'""]",130.231,102.133,9,7
CCCCCCCCO,CCCCOC(=O)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3",-5.0127,0.0326999999999997,"[-4.98, -5.0454]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13412)'""]",130.231,116.16,9,8
CCCCCCCCO,c1ccncc1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,-5.3166,0.0,[-5.3166],"["" 'CompSol Binary (entry number=13646)'""]",130.231,79.102,9,6
CCCCCCCCO,CC#N,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C2H3N/c1-2-3/h1H3,-3.1512,0.0012,"[-3.15, -3.1524]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13420)'""]",130.231,41.053,9,3
CCCCCCCCO,CCC#N,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3H5N/c1-2-3-4/h2H2,1H3",-3.64785,0.0221499999999999,"[-3.67, -3.6257]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13643)'""]",130.231,55.08,9,4
CCCCCCCCO,CCCC#N,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3",-4.2421,0.0179,"[-4.26, -4.2242]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13443)'""]",130.231,69.107,9,5
CCCCCCCCO,N#Cc1ccccc1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,-5.9952,0.0848,"[-6.08, -5.9104]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13430)'""]",130.231,103.124,9,8
CCCCCCCCO,CC[N+]([O-])=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2H5NO2/c1-2-3(4)5/h2H2,1H3",-3.93215,0.0021499999999998,"[-3.93, -3.9343]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13600)'""]",130.231,75.067,9,5
CCCCCCCCO,CCC[N+]([O-])=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3",-4.4384,0.0083999999999999,"[-4.43, -4.4468]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13284)'""]",130.231,89.094,9,6
CCCCCCCCO,CC(F)F,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2H4F2/c1-2(3)4/h2H,1H3",-1.0732,0.0,[-1.0732],"["" 'CompSol Binary (entry number=13211)'""]",130.231,66.05,9,4
CCCCCCCCO,ClCCl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-3.07886666666667,0.0218359540411884,"[-3.1, -3.0488, -3.0878]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13500)'"", "" 'CompSol Binary (entry number=13504)'""]",130.231,84.933,9,3
CCCCCCCCO,ClC(Cl)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/CHCl3/c2-1(3)4/h1H,-3.80306666666667,0.0170697262882435,"[-3.82, -3.8095, -3.7797]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13682)'"", "" 'CompSol Binary (entry number=13685)'""]",130.231,119.378,9,4
CCCCCCCCO,CCCl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2H5Cl/c1-2-3/h2H2,1H3",-2.3167,0.0,[-2.3167],"["" 'CompSol Binary (entry number=13459)'""]",130.231,64.515,9,3
CCCCCCCCO,CC(Cl)(Cl)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3",-3.6726,0.0124233650835835,"[-3.68, -3.6551, -3.6827]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13174)'"", "" 'CompSol Binary (entry number=13180)'""]",130.231,133.405,9,5
CCCCCCCCO,ClCC(Cl)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2H3Cl3/c3-1-2(4)5/h2H,1H2",-4.6335,0.0285819290228399,"[-4.64, -4.5957, -4.6648]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13190)'"", "" 'CompSol Binary (entry number=13193)'""]",130.231,133.405,9,5
CCCCCCCCO,CCCCl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3",-3.0596,0.0003999999999999,"[-3.06, -3.0592]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13271)'""]",130.231,78.542,9,4
CCCCCCCCO,ClC=C(Cl)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C2HCl3/c3-1-2(4)5/h1H,-4.0864,0.0064000000000001,"[-4.08, -4.0928]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13663)'""]",130.231,131.389,9,5
CCCCCCCCO,BrCBr,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/CH2Br2/c2-1-3/h1H2,-4.1935,0.010224480426897,"[-4.19, -4.2074, -4.1831]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13488)'"", "" 'CompSol Binary (entry number=13489)'""]",130.231,173.835,9,3
CCCCCCCCO,FC(F)(F)F,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/CF4/c2-1(3,4)5",1.2706,0.0294,"[1.3, 1.2412]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13658)'""]",130.231,88.003,9,5
CCCCCCCCO,O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/H2O/h1H2,-4.149,0.0,[-4.149],"["" 'CompSol Binary (entry number=13699)'""]",130.231,18.015,9,1
CCCCCCCCO,C1CCOCC1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,-4.3377,0.0522999999999998,"[-4.39, -4.2854]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13661)'""]",130.231,86.134,9,6
CCCCCCCCO,FC(F)(Cl)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/CCl2F2/c2-1(3,4)5",-1.3392,0.0,[-1.3392],"["" 'CompSol Binary (entry number=13493)'""]",130.231,120.913,9,5
CCCCCCCCO,FC(Cl)(Cl)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/CCl3F/c2-1(3,4)5",-2.5742,0.0,[-2.5742],"["" 'CompSol Binary (entry number=13674)'""]",130.231,137.368,9,5
CCCCCCCCO,C[N+]([O-])=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-3.48518,0.0505870497261899,"[-3.44, -3.4542, -3.5213, -3.4432, -3.5672]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13601)'"", "" 'CompSol Binary (entry number=13602)'"", "" 'CompSol Binary (entry number=13603)'"", "" 'CompSol Binary (entry number=13605)'""]",130.231,61.04,9,4
CCCCCCCCO,CN(C)C=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",-5.95115,0.0288500000000003,"[-5.98, -5.9223]","["" 'Abraham Paper (A12)'"", "" 'CompSol Binary (entry number=13599)'""]",130.231,73.095,9,5
C1(=C(C(=C(C(=C1F)F)F)F)F)F,C[N+]([O-])=O,InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9,InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.22215,0.0690499999999998,"[-4.1531, -4.2912]","["" 'CompSol Binary (entry number=44634)'"", "" 'CompSol Binary (entry number=44635)'""]",186.054,61.04,12,4
CCCO,CCCCCCCC,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.41051666666667,0.0716501550746557,"[-4.32, -4.32, -4.3914, -4.4577, -4.4791, -4.4949]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=15094)'"", "" 'CompSol Binary (entry number=15096)'"", "" 'CompSol Binary (entry number=15097)'"", "" 'CompSol Binary (entry number=15098)'""]",60.096,114.232,4,8
CCCO,Cc1ccccc1,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.5071,0.0196700279613424,"[-4.52, -4.52, -4.5152, -4.4732]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=15061)'"", "" 'CompSol Binary (entry number=15066)'""]",60.096,92.141,4,7
CCCO,CCO,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.9063,0.0965662052687171,"[-4.79, -4.79, -4.9546, -4.9871, -5.0098]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=14920)'"", "" 'CompSol Binary (entry number=14957)'"", "" 'CompSol Binary (entry number=14958)'""]",60.096,46.069,4,3
CCCO,C1COCCO1,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.51056666666667,0.0715120658039995,"[-4.46, -4.46, -4.6117]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=14521)'""]",60.096,88.106,4,6
CCCO,CCC(C)=O,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.177225,0.0211568399105349,"[-4.19, -4.19, -4.1883, -4.1406]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=14590)'"", "" 'CompSol Binary (entry number=14591)'""]",60.096,72.107,4,5
CCCO,C[N+]([O-])=O,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-3.94475,0.059322908728416,"[-3.89, -3.89, -3.9672, -4.0318]","["" 'Abraham Paper (A12)'"", "" 'Abraham Paper (A2)'"", "" 'CompSol Binary (entry number=15082)'"", "" 'CompSol Binary (entry number=15083)'""]",60.096,61.04,4,4
C1=CC=NC=C1,CCCCCCCC,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.489675,0.0392309428257849,"[-4.48, -4.5462, -4.4365, -4.496]","["" 'CompSol Binary (entry number=56529)'"", "" 'CompSol Binary (entry number=56530)'"", "" 'CompSol Binary (entry number=56531)'"", "" 'CompSol Binary (entry number=56532)'""]",79.102,114.232,6,8
C1=CC=NC=C1,Cc1ccccc1,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.1084,0.0128999999999997,"[-5.1213, -5.0955]","["" 'CompSol Binary (entry number=56495)'"", "" 'CompSol Binary (entry number=56496)'""]",79.102,92.141,6,7
C1=CC=NC=C1,CCO,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-5.0523,0.0257999999999998,"[-5.0265, -5.0781]","["" 'CompSol Binary (entry number=56474)'"", "" 'CompSol Binary (entry number=56475)'""]",79.102,46.069,6,3
C1=CC=NC=C1,C1COCCO1,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.16305,0.01715,"[-5.1802, -5.1459]","["" 'CompSol Binary (entry number=56402)'"", "" 'CompSol Binary (entry number=56403)'""]",79.102,88.106,6,6
C1=CC=NC=C1,CCC(C)=O,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.63085,0.0204499999999999,"[-4.6513, -4.6104]","["" 'CompSol Binary (entry number=56415)'"", "" 'CompSol Binary (entry number=56416)'""]",79.102,72.107,6,5
C1=CC=NC=C1,C[N+]([O-])=O,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.07975,0.03105,"[-5.0487, -5.1108]","["" 'CompSol Binary (entry number=56522)'"", "" 'CompSol Binary (entry number=56523)'""]",79.102,61.04,6,4
C1CCOC1,CCCCCCCC,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.3169,0.06522557780503,"[-5.25, -5.2398, -5.3993, -5.3148, -5.3806]","["" 'Abraham Paper (A33)'"", "" 'CompSol Binary (entry number=59782)'"", "" 'CompSol Binary (entry number=59783)'"", "" 'CompSol Binary (entry number=59784)'"", "" 'CompSol Binary (entry number=59785)'""]",72.107,114.232,5,8
C1CCOC1,Cc1ccccc1,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.44476,0.0270803692737009,"[-5.44, -5.4241, -5.4241, -5.4384, -5.4972]","["" 'Abraham Paper (A33)'"", "" 'CompSol Binary (entry number=59764)'"", "" 'CompSol Binary (entry number=59765)'"", "" 'CompSol Binary (entry number=59766)'"", "" 'CompSol Binary (entry number=59767)'""]",72.107,92.141,5,7
C1CCOC1,CCO,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.50563333333333,0.0670960671144158,"[-4.56, -4.4111, -4.5458]","["" 'Abraham Paper (A33)'"", "" 'CompSol Binary (entry number=59704)'"", "" 'CompSol Binary (entry number=59705)'""]",72.107,46.069,5,3
C1CCOC1,C1COCCO1,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.11273333333333,0.0367202335988698,"[-5.1, -5.0755, -5.1627]","["" 'Abraham Paper (A33)'"", "" 'CompSol Binary (entry number=59442)'"", "" 'CompSol Binary (entry number=59443)'""]",72.107,88.106,5,6
C1CCOC1,CCC(C)=O,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.5385,0.0015,"[-4.54, -4.537]","["" 'Abraham Paper (A33)'"", "" 'CompSol Binary (entry number=59540)'""]",72.107,72.107,5,5
C1CCOC1,C[N+]([O-])=O,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.03586666666667,0.0342050028829443,"[-5.01, -5.0134, -5.0842]","["" 'Abraham Paper (A33)'"", "" 'CompSol Binary (entry number=59776)'"", "" 'CompSol Binary (entry number=59777)'""]",72.107,61.04,5,4
CC1=CC=CC=C1,CCCCCCCC,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.293075,0.0476216534257265,"[-5.3745, -5.2539, -5.2746, -5.2693]","["" 'CompSol Binary (entry number=49038)'"", "" 'CompSol Binary (entry number=49052)'"", "" 'CompSol Binary (entry number=49053)'"", "" 'CompSol Binary (entry number=49054)'""]",92.141,114.232,7,8
CC1=CC=CC=C1,CO,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/CH4O/c1-2/h2H,1H3",-2.4979,0.0,[-2.4979],"["" 'CompSol Binary (entry number=48962)'""]",92.141,32.042,7,2
CC1=CC=CC=C1,CCO,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.2162,0.107,"[-3.1092, -3.3232]","["" 'CompSol Binary (entry number=48821)'"", "" 'CompSol Binary (entry number=48829)'""]",92.141,46.069,7,3
CC1=CC=CC=C1,C1COCCO1,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.9083,0.0009999999999998,"[-4.9093, -4.9073]","["" 'CompSol Binary (entry number=48163)'"", "" 'CompSol Binary (entry number=48164)'""]",92.141,88.106,7,6
CC1=CC=CC=C1,CCC(C)=O,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.2741,0.0087000000000001,"[-4.2828, -4.2654]","["" 'CompSol Binary (entry number=48347)'"", "" 'CompSol Binary (entry number=48351)'""]",92.141,72.107,7,5
CC1=CC=CC=C1,C[N+]([O-])=O,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.27365,0.0397499999999997,"[-4.3134, -4.2339]","["" 'CompSol Binary (entry number=49028)'"", "" 'CompSol Binary (entry number=49032)'""]",92.141,61.04,7,4
CCN(CC)CC,CCCCCCCC,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.50005,0.12565,"[-5.3744, -5.6257]","["" 'CompSol Binary (entry number=50111)'"", "" 'CompSol Binary (entry number=50112)'""]",101.193,114.232,7,8
CCN(CC)CC,Cc1ccccc1,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.9346,0.0424000000000002,"[-4.8922, -4.977]","["" 'CompSol Binary (entry number=50071)'"", "" 'CompSol Binary (entry number=50072)'""]",101.193,92.141,7,7
CCN(CC)CC,CCO,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.0222,0.1496,"[-3.8726, -4.1718]","["" 'CompSol Binary (entry number=50049)'"", "" 'CompSol Binary (entry number=50053)'""]",101.193,46.069,7,3
CCN(CC)CC,C1COCCO1,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.34665,0.05735,"[-4.2893, -4.404]","["" 'CompSol Binary (entry number=50000)'"", "" 'CompSol Binary (entry number=50001)'""]",101.193,88.106,7,6
CCN(CC)CC,CCC(C)=O,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.7689,0.0924000000000001,"[-3.6765, -3.8613]","["" 'CompSol Binary (entry number=50012)'"", "" 'CompSol Binary (entry number=50013)'""]",101.193,72.107,7,5
CCN(CC)CC,C[N+]([O-])=O,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-3.54795,0.08185,"[-3.4661, -3.6298]","["" 'CompSol Binary (entry number=50106)'"", "" 'CompSol Binary (entry number=50108)'""]",101.193,61.04,7,4
O,C,InChI=1/H2O/h1H2,InChI=1/CH4/h1H4,1.99079444444444,0.0076617717868375,"[1.99, 1.99, 1.99, 1.99, 1.99, 1.99, 1.99, 1.99, 1.99, 1.98, 1.98, 1.98, 1.99, 2.0, 1.9855, 2.0126, 1.9998, 1.9964]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=287)'"", "" 'CompSol Binary (entry number=67583)'"", "" 'CompSol Binary (entry number=67591)'"", "" 'CompSol Binary (entry number=67622)'"", "" 'CompSol Binary (entry number=67642)'""]",18.015,16.043,1,1
O,CC,InChI=1/H2O/h1H2,InChI=1/C2H6/c1-2/h1-2H3,1.82967,0.0026121702343709,"[1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.82, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.8331, 1.8212, 1.8298, 1.8342, 1.8318]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=331)'"", "" 'CompSol Binary (entry number=66591)'"", "" 'CompSol Binary (entry number=66592)'"", "" 'CompSol Binary (entry number=66627)'"", "" 'CompSol Binary (entry number=66628)'"", "" 'CompSol Binary (entry number=66629)'""]",18.015,30.07,1,2
O,CCC,InChI=1/H2O/h1H2,"InChI=1/C3H8/c1-3-2/h3H2,1-2H3",1.96237647058824,0.0094063513843988,"[1.96, 1.96, 1.96, 1.96, 1.96, 1.96, 1.96, 1.96, 1.96, 1.96, 1.96, 1.96, 1.96, 1.96, 1.96, 2.0, 1.9604]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=236)'"", "" 'CompSol Binary (entry number=68711)'""]",18.015,44.097,1,3
O,CC(C)(C)C,InChI=1/H2O/h1H2,"InChI=1/C5H12/c1-5(2,3)4/h1-4H3",2.65736666666667,0.208407938641715,"[2.51, 2.51, 2.9521]","["" 'Abraham Paper (A4)'"", "" 'FreeSolv (entry number=622)'"", "" 'CompSol Binary (entry number=63435)'""]",18.015,72.151,1,5
O,CCCC(C)C,InChI=1/H2O/h1H2,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",2.511032,0.0164046022810674,"[2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.5261, 2.4511, 2.5099, 2.5626, 2.5261]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=258)'"", "" 'CompSol Binary (entry number=64155)'"", "" 'CompSol Binary (entry number=64156)'"", "" 'CompSol Binary (entry number=64157)'"", "" 'CompSol Binary (entry number=64158)'"", "" 'CompSol Binary (entry number=64165)'""]",18.015,86.178,1,6
O,CC(C)CC(C)C,InChI=1/H2O/h1H2,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",2.85711363636364,0.102821377753561,"[2.84, 2.84, 2.84, 2.84, 2.84, 2.84, 2.84, 2.84, 2.84, 2.84, 2.84, 2.84, 2.84, 2.84, 2.84, 2.84, 2.84, 2.83, 2.7089, 2.8399, 2.8894, 3.3083]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=505)'"", "" 'CompSol Binary (entry number=63540)'"", "" 'CompSol Binary (entry number=63541)'"", "" 'CompSol Binary (entry number=63542)'"", "" 'CompSol Binary (entry number=63543)'""]",18.015,100.205,1,7
O,CC(C)CC(C)(C)C,InChI=1/H2O/h1H2,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",2.92385,0.109406279200837,"[2.89, 2.89, 2.89, 2.89, 2.89, 2.89, 2.89, 2.89, 2.89, 2.89, 3.3105, 2.8673, 2.9692, 2.8869]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=584)'"", "" 'CompSol Binary (entry number=63403)'"", "" 'CompSol Binary (entry number=63404)'"", "" 'CompSol Binary (entry number=63406)'"", "" 'CompSol Binary (entry number=63407)'""]",18.015,114.232,1,8
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O,CCO,InChI=1/H2O/h1H2,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-5.01118769230769,0.040081553431021,"[-5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.01, -5.0, -5.0746, -5.1422, -5.086, -4.9962, -5.0009, -5.0302, -4.9946, -5.0789, -4.9391, -5.042, -4.9551, -4.9987, -4.973, -4.9715, -5.0748, -4.8007, -5.0053, -5.1154, -4.998]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=430)'"", "" 'CompSol Binary (entry number=66669)'"", "" 'CompSol Binary (entry number=66671)'"", "" 'CompSol Binary (entry number=66686)'"", "" 'CompSol Binary (entry number=66759)'"", "" 'CompSol Binary (entry number=66765)'"", "" 'CompSol Binary (entry number=66766)'"", "" 'CompSol Binary (entry number=66777)'"", "" 'CompSol Binary (entry number=66778)'"", "" 'CompSol Binary (entry number=66781)'"", "" 'CompSol Binary (entry number=66784)'"", "" 'CompSol Binary (entry number=66787)'"", "" 'CompSol Binary (entry number=66793)'"", "" 'CompSol Binary (entry number=66810)'"", "" 'CompSol Binary (entry number=66811)'"", "" 'CompSol Binary (entry number=66820)'"", "" 'CompSol Binary (entry number=66821)'"", "" 'CompSol Binary (entry number=66822)'"", "" 'CompSol Binary (entry number=66829)'"", "" 'CompSol Binary (entry number=66830)'""]",18.015,46.069,1,3
O,CCCO,InChI=1/H2O/h1H2,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-4.87702765957447,0.0666922838438574,"[-4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.86, -4.85, -5.0773, -4.8278, -4.7911, -4.8405, -4.8405, -4.8597, -4.8422, -4.9642, -4.9383, -4.8624, -4.9383, -4.9803, -4.8621, -4.864, -4.8621, -4.8642, -4.8637, -5.2099, -4.796, -4.9257]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=620)'"", "" 'CompSol Binary (entry number=63238)'"", "" 'CompSol Binary (entry number=63271)'"", "" 'CompSol Binary (entry number=63276)'"", "" 'CompSol Binary (entry number=63281)'"", "" 'CompSol Binary (entry number=63283)'"", "" 'CompSol Binary (entry number=63284)'"", "" 'CompSol Binary (entry number=63289)'"", "" 'CompSol Binary (entry number=63290)'"", "" 'CompSol Binary (entry number=63293)'"", "" 'CompSol Binary (entry number=63306)'"", "" 'CompSol Binary (entry number=63310)'"", "" 'CompSol Binary (entry number=63313)'"", "" 'CompSol Binary (entry number=63318)'"", "" 'CompSol Binary (entry number=63319)'"", "" 'CompSol Binary (entry number=63320)'"", "" 'CompSol Binary (entry number=63321)'"", "" 'CompSol Binary (entry number=63322)'"", "" 'CompSol Binary (entry number=63329)'"", "" 'CompSol Binary (entry number=63330)'"", "" 'CompSol Binary (entry number=63333)'""]",18.015,60.096,1,4
O,CC(C)O,InChI=1/H2O/h1H2,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-4.75615277777778,0.0662868157081663,"[-4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.75, -4.74, -5.0934, -4.8527, -4.7522, -4.763, -4.7641, -4.7238, -4.718, -4.7231, -4.5824, -4.7588]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=569)'"", "" 'CompSol Binary (entry number=64312)'"", "" 'CompSol Binary (entry number=64347)'"", "" 'CompSol Binary (entry number=64352)'"", "" 'CompSol Binary (entry number=64364)'"", "" 'CompSol Binary (entry number=64365)'"", "" 'CompSol Binary (entry number=64371)'"", "" 'CompSol Binary (entry number=64383)'"", "" 'CompSol Binary (entry number=64386)'"", "" 'CompSol Binary (entry number=64387)'"", "" 'CompSol Binary (entry number=64388)'""]",18.015,60.096,1,4
O,CCCCO,InChI=1/H2O/h1H2,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-4.72811891891892,0.0507560186170891,"[-4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.72, -4.8277, -4.8123, -4.7729, -4.7453, -4.4923, -4.7325, -4.7189, -4.7729, -4.749, -4.7089, -4.7188, -4.8501, -4.7588]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=218)'"", "" 'CompSol Binary (entry number=62716)'"", "" 'CompSol Binary (entry number=62728)'"", "" 'CompSol Binary (entry number=62729)'"", "" 'CompSol Binary (entry number=62732)'"", "" 'CompSol Binary (entry number=62746)'"", "" 'CompSol Binary (entry number=62751)'"", "" 'CompSol Binary (entry number=62752)'"", "" 'CompSol Binary (entry number=62765)'"", "" 'CompSol Binary (entry number=62771)'"", "" 'CompSol Binary (entry number=62772)'"", "" 'CompSol Binary (entry number=62773)'"", "" 'CompSol Binary (entry number=62776)'"", "" 'CompSol Binary (entry number=62787)'""]",18.015,74.123,1,5
O,CC(C)(C)O,InChI=1/H2O/h1H2,"InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H3",-4.48456666666667,0.0574824456295622,"[-4.47, -4.47, -4.47, -4.47, -4.47, -4.47, -4.47, -4.47, -4.47, -4.47, -4.47, -4.47, -4.5443, -4.6778, -4.4064]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=27)'"", "" 'CompSol Binary (entry number=64072)'"", "" 'CompSol Binary (entry number=64095)'"", "" 'CompSol Binary (entry number=64096)'""]",18.015,74.123,1,5
O,CCCCCO,InChI=1/H2O/h1H2,"InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",-4.56223636363636,0.0247763550304529,"[-4.57, -4.57, -4.57, -4.57, -4.57, -4.57, -4.57, -4.57, -4.57, -4.57, -4.57, -4.57, -4.57, -4.57, -4.57, -4.57, -4.5321, -4.5291, -4.6229, -4.5473, -4.4872, -4.5306]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=573)'"", "" 'CompSol Binary (entry number=63172)'"", "" 'CompSol Binary (entry number=63173)'"", "" 'CompSol Binary (entry number=63185)'"", "" 'CompSol Binary (entry number=63188)'"", "" 'CompSol Binary (entry number=63189)'"", "" 'CompSol Binary (entry number=63193)'""]",18.015,88.15,1,6
O,CCCCCCO,InChI=1/H2O/h1H2,"InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",-4.40325,0.0856500389180687,"[-4.41, -4.41, -4.41, -4.41, -4.41, -4.41, -4.41, -4.41, -4.41, -4.41, -4.41, -4.41, -4.41, -4.41, -4.41, -4.4, -4.4261, -4.2602, -4.1712, -4.2388, -4.4549, -4.5529, -4.4006, -4.6233]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=205)'"", "" 'CompSol Binary (entry number=62992)'"", "" 'CompSol Binary (entry number=62993)'"", "" 'CompSol Binary (entry number=63007)'"", "" 'CompSol Binary (entry number=63009)'"", "" 'CompSol Binary (entry number=63010)'"", "" 'CompSol Binary (entry number=63014)'"", "" 'CompSol Binary (entry number=63020)'"", "" 'CompSol Binary (entry number=63027)'""]",18.015,102.177,1,7
O,Cc1ccccc1O,InChI=1/H2O/h1H2,"InChI=1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",-5.85094,0.0685589848232894,"[-5.88, -5.88, -5.88, -5.9, -5.7147]","["" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=471)'"", "" 'CompSol Binary (entry number=64170)'""]",18.015,108.14,1,8
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O,C1COCCO1,InChI=1/H2O/h1H2,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.05671875,0.0346992924774772,"[-5.06, -5.06, -5.05, -5.05, -5.05, -5.05, -5.05, -5.05, -5.06, -5.06, -5.06, -5.06, -5.06, -5.05, -5.05, -5.05, -5.05, -5.05, -5.05, -5.05, -5.05, -5.05, -5.05, -5.06, -5.06, -5.06, -5.2323, -5.0413, -5.038, -5.0219, -4.993, -5.0885]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=642)'"", "" 'CompSol Binary (entry number=62651)'"", "" 'CompSol Binary (entry number=62658)'"", "" 'CompSol Binary (entry number=62659)'"", "" 'CompSol Binary (entry number=62660)'"", "" 'CompSol Binary (entry number=62663)'"", "" 'CompSol Binary (entry number=62669)'""]",18.015,88.106,1,6
O,CCOCC,InChI=1/H2O/h1H2,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",-1.73626363636364,0.0833089751728625,"[-1.6, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.6, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.64, -1.64, -1.6, -1.6, -1.59, -1.9036, -1.9702, -1.9029]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=197)'"", "" 'CompSol Binary (entry number=62157)'"", "" 'CompSol Binary (entry number=62164)'"", "" 'CompSol Binary (entry number=62170)'""]",18.015,74.123,1,5
O,COCCOC,InChI=1/H2O/h1H2,"InChI=1/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3",-4.83735,0.00265,"[-4.84, -4.8347]","["" 'FreeSolv (entry number=511)'"", "" 'CompSol Binary (entry number=62383)'""]",18.015,90.122,1,6
O,COC(C)(C)C,InChI=1/H2O/h1H2,"InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3",-2.01997916666667,0.0796869289739889,"[-2.21, -2.21, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -1.98, -2.21, -2.07, -2.1324, -2.0071]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=222)'"", "" 'CompSol Binary (entry number=63945)'"", "" 'CompSol Binary (entry number=63948)'"", "" 'CompSol Binary (entry number=63950)'""]",18.015,88.15,1,6
O,COc1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",-2.525875,0.119941847888883,"[-2.46, -2.46, -2.45, -2.7335]","["" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=336)'"", "" 'CompSol Binary (entry number=67860)'""]",18.015,108.14,1,8
O,CC=O,InChI=1/H2O/h1H2,"InChI=1/C2H4O/c1-2-3/h2H,1H3",-3.439432,0.0816152815102661,"[-3.51, -3.51, -3.51, -3.51, -3.51, -3.51, -3.51, -3.51, -3.51, -3.51, -3.51, -3.51, -3.51, -3.5, -3.3421, -3.4282, -3.3277, -3.3698, -3.3346, -3.3953, -3.3393, -3.3344, -3.3299, -3.3308, -3.3237]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=462)'"", "" 'CompSol Binary (entry number=64851)'"", "" 'CompSol Binary (entry number=64859)'"", "" 'CompSol Binary (entry number=64862)'"", "" 'CompSol Binary (entry number=64865)'"", "" 'CompSol Binary (entry number=64871)'"", "" 'CompSol Binary (entry number=64873)'"", "" 'CompSol Binary (entry number=64874)'"", "" 'CompSol Binary (entry number=64875)'"", "" 'CompSol Binary (entry number=64876)'"", "" 'CompSol Binary (entry number=64877)'"", "" 'CompSol Binary (entry number=64878)'""]",18.015,44.053,1,3
O,CCC=O,InChI=1/H2O/h1H2,"InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3",-3.34702307692308,0.125684679648018,"[-3.44, -3.44, -3.44, -3.44, -3.44, -3.44, -3.44, -3.43, -3.2465, -3.1536, -3.2343, -3.2935, -3.0734]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=29)'"", "" 'CompSol Binary (entry number=68695)'"", "" 'CompSol Binary (entry number=68696)'"", "" 'CompSol Binary (entry number=68700)'"", "" 'CompSol Binary (entry number=68704)'"", "" 'CompSol Binary (entry number=68706)'""]",18.015,58.08,1,4
O,CCCC=O,InChI=1/H2O/h1H2,"InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",-3.12086428571429,0.10204688423285,"[-3.18, -3.18, -3.18, -3.18, -3.18, -3.18, -3.18, -3.18, -3.18, -3.18, -3.0957, -2.8861, -2.9465, -2.9638]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=166)'"", "" 'CompSol Binary (entry number=65874)'"", "" 'CompSol Binary (entry number=65876)'"", "" 'CompSol Binary (entry number=65879)'"", "" 'CompSol Binary (entry number=65882)'""]",18.015,72.107,1,5
O,CCCCC=O,InChI=1/H2O/h1H2,"InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3",-3.01346,0.04962,"[-3.03, -3.03, -3.03, -3.03, -3.03, -3.03, -3.03, -3.03, -3.03, -2.8646]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=346)'"", "" 'CompSol Binary (entry number=68593)'""]",18.015,86.134,1,6
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O,CCC(C)=O,InChI=1/H2O/h1H2,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.68092244897959,0.0562614750755432,"[-3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.71, -3.5872, -3.5498, -3.5849, -3.5977, -3.5541, -3.5899, -3.5804, -3.5892, -3.6049, -3.506, -3.6411]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A9)'"", "" 'CompSol Binary (entry number=63668)'"", "" 'CompSol Binary (entry number=63675)'"", "" 'CompSol Binary (entry number=63676)'"", "" 'CompSol Binary (entry number=63679)'"", "" 'CompSol Binary (entry number=63680)'"", "" 'CompSol Binary (entry number=63683)'"", "" 'CompSol Binary (entry number=63688)'"", "" 'CompSol Binary (entry number=63696)'"", "" 'CompSol Binary (entry number=63697)'"", "" 'CompSol Binary (entry number=63704)'"", "" 'CompSol Binary (entry number=63709)'""]",18.015,72.107,1,5
O,O=C1CCCC1,InChI=1/H2O/h1H2,InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,-4.72473333333333,0.0282041762077099,"[-4.71, -4.7, -4.7642]","["" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=201)'"", "" 'CompSol Binary (entry number=66448)'""]",18.015,84.118,1,6
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O,CCC(=O)CC,InChI=1/H2O/h1H2,"InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3",-3.33399166666667,0.0841603376333268,"[-3.41, -3.41, -3.41, -3.41, -3.41, -3.41, -3.1513, -3.2938, -3.2559, -3.2559, -3.286, -3.305]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=224)'"", "" 'CompSol Binary (entry number=64755)'"", "" 'CompSol Binary (entry number=64758)'"", "" 'CompSol Binary (entry number=64759)'"", "" 'CompSol Binary (entry number=64760)'"", "" 'CompSol Binary (entry number=64761)'"", "" 'CompSol Binary (entry number=64762)'""]",18.015,86.134,1,6
O,CCCCC(C)=O,InChI=1/H2O/h1H2,"InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3",-3.29624444444444,0.0711470638280879,"[-3.29, -3.29, -3.29, -3.28, -3.2463, -3.2665, -3.4409, -3.1802, -3.3823]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=612)'"", "" 'CompSol Binary (entry number=63885)'"", "" 'CompSol Binary (entry number=63886)'"", "" 'CompSol Binary (entry number=63888)'"", "" 'CompSol Binary (entry number=63895)'"", "" 'CompSol Binary (entry number=63901)'""]",18.015,100.161,1,7
O,CCCCCC(C)=O,InChI=1/H2O/h1H2,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3",-3.08528,0.0986716453698832,"[-3.04, -3.04, -3.04, -3.04, -3.04, -3.0717, -3.0724, -3.3745, -3.1021, -3.0321]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=113)'"", "" 'CompSol Binary (entry number=63855)'"", "" 'CompSol Binary (entry number=63858)'"", "" 'CompSol Binary (entry number=63869)'"", "" 'CompSol Binary (entry number=63872)'"", "" 'CompSol Binary (entry number=63879)'""]",18.015,114.188,1,8
O,COC=O,InChI=1/H2O/h1H2,"InChI=1/C2H4O2/c1-4-2-3/h2H,1H3",-2.77608571428571,0.0215290785796744,"[-2.78, -2.78, -2.78, -2.78, -2.78, -2.78, -2.78, -2.78, -2.78, -2.78, -2.78, -2.78, -2.8036, -2.7016]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=557)'"", "" 'CompSol Binary (entry number=67094)'"", "" 'CompSol Binary (entry number=67100)'""]",18.015,60.052,1,4
O,CCOC=O,InChI=1/H2O/h1H2,"InChI=1/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3",-2.639575,0.0461902790097656,"[-2.67, -2.67, -2.56, -2.6583]","["" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A4)'"", "" 'FreeSolv (entry number=434)'"", "" 'CompSol Binary (entry number=67076)'""]",18.015,74.079,1,5
O,COC(C)=O,InChI=1/H2O/h1H2,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.14266785714286,0.0191494321730703,"[-3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.14, -3.13, -3.2279, -3.1021, -3.1747]","["" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=109)'"", "" 'CompSol Binary (entry number=65228)'"", "" 'CompSol Binary (entry number=65238)'"", "" 'CompSol Binary (entry number=65244)'""]",18.015,74.079,1,5
O,CCOC(C)=O,InChI=1/H2O/h1H2,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-2.95019117647059,0.0409384787185893,"[-2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.95, -2.94, -3.0041, -3.039, -2.9652, -3.0128, -2.7454]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=220)'"", "" 'CompSol Binary (entry number=65174)'"", "" 'CompSol Binary (entry number=65177)'"", "" 'CompSol Binary (entry number=65189)'"", "" 'CompSol Binary (entry number=65194)'"", "" 'CompSol Binary (entry number=65195)'""]",18.015,88.106,1,6
O,CCCOC(C)=O,InChI=1/H2O/h1H2,"InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3",-2.80111739130435,0.02010662127961,"[-2.8, -2.8, -2.8, -2.8, -2.8, -2.8, -2.8, -2.8, -2.8, -2.8, -2.8, -2.8, -2.8, -2.8, -2.8, -2.8, -2.8, -2.79, -2.8699, -2.8251, -2.805, -2.7394, -2.7963]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=452)'"", "" 'CompSol Binary (entry number=65305)'"", "" 'CompSol Binary (entry number=65309)'"", "" 'CompSol Binary (entry number=65310)'"", "" 'CompSol Binary (entry number=65317)'"", "" 'CompSol Binary (entry number=65321)'""]",18.015,102.133,1,7
O,CCCCOC(=O)C,InChI=1/H2O/h1H2,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3",-2.6547,0.0370148266415547,"[-2.65, -2.65, -2.65, -2.65, -2.65, -2.65, -2.65, -2.65, -2.65, -2.65, -2.65, -2.65, -2.65, -2.65, -2.64, -2.6771, -2.674, -2.6521, -2.5635, -2.6335, -2.6753, -2.6437, -2.7989]","["" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=469)'"", "" 'CompSol Binary (entry number=65096)'"", "" 'CompSol Binary (entry number=65105)'"", "" 'CompSol Binary (entry number=65110)'"", "" 'CompSol Binary (entry number=65115)'"", "" 'CompSol Binary (entry number=65136)'"", "" 'CompSol Binary (entry number=65137)'"", "" 'CompSol Binary (entry number=65138)'"", "" 'CompSol Binary (entry number=65141)'""]",18.015,116.16,1,8
O,CCCCCOC(C)=O,InChI=1/H2O/h1H2,"InChI=1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3",-2.47682727272727,0.066907508627536,"[-2.51, -2.51, -2.51, -2.51, -2.51, -2.3637, -2.4566, -2.393, -2.3712, -2.5594, -2.5512]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=532)'"", "" 'CompSol Binary (entry number=65256)'"", "" 'CompSol Binary (entry number=65257)'"", "" 'CompSol Binary (entry number=65258)'"", "" 'CompSol Binary (entry number=65265)'"", "" 'CompSol Binary (entry number=65273)'"", "" 'CompSol Binary (entry number=65274)'""]",18.015,130.187,1,9
O,CCCN,InChI=1/H2O/h1H2,"InChI=1/C3H9N/c1-2-3-4/h2-4H2,1H3",-4.36488571428571,0.0615171852544689,"[-4.39, -4.39, -4.39, -4.39, -4.39, -4.39, -4.2142]","["" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=631)'"", "" 'CompSol Binary (entry number=63212)'""]",18.015,59.112,1,4
O,CN(C)C,InChI=1/H2O/h1H2,InChI=1/C3H9N/c1-4(2)3/h1-3H3,-3.19902857142857,0.0230516013875524,"[-3.21, -3.21, -3.21, -3.21, -3.21, -3.2, -3.1432]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=69)'"", "" 'CompSol Binary (entry number=68217)'""]",18.015,59.112,1,4
O,CCCCN,InChI=1/H2O/h1H2,"InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H3",-4.234925,0.059781513655979,"[-4.24, -4.24, -4.24, -4.24, -4.09, -4.24, -4.3072, -4.2822]","["" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=250)'"", "" 'CompSol Binary (entry number=62688)'"", "" 'CompSol Binary (entry number=62692)'""]",18.015,73.139,1,5
O,CCCCCN,InChI=1/H2O/h1H2,"InChI=1/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",-4.1334,0.0434000000000001,"[-4.09, -4.1768]","["" 'FreeSolv (entry number=541)'"", "" 'CompSol Binary (entry number=63171)'""]",18.015,87.166,1,6
O,c1ccncc1,InChI=1/H2O/h1H2,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,-4.69130625,0.0217909806098188,"[-4.69, -4.69, -4.69, -4.69, -4.69, -4.69, -4.69, -4.69, -4.69, -4.69, -4.69, -4.69, -4.69, -4.6318, -4.706, -4.7531]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=291)'"", "" 'CompSol Binary (entry number=68843)'"", "" 'CompSol Binary (entry number=68847)'"", "" 'CompSol Binary (entry number=68856)'""]",18.015,79.102,1,6
O,Nc1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",-5.76698,0.160317745742634,"[-5.87, -5.87, -5.87, -5.87, -5.87, -5.87, -5.87, -5.49, -5.4842, -5.6056]","["" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=50)'"", "" 'CompSol Binary (entry number=65522)'"", "" 'CompSol Binary (entry number=65529)'""]",18.015,93.129,1,7
O,Cc1cccnc1,InChI=1/H2O/h1H2,"InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",-4.79765,0.0276500000000004,"[-4.77, -4.8253]","["" 'FreeSolv (entry number=375)'"", "" 'CompSol Binary (entry number=64727)'""]",18.015,93.129,1,7
O,Cc1ccncc1,InChI=1/H2O/h1H2,"InChI=1/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",-4.93755,0.0075500000000001,"[-4.93, -4.9451]","["" 'FreeSolv (entry number=370)'"", "" 'CompSol Binary (entry number=64818)'""]",18.015,93.129,1,7
O,CC#N,InChI=1/H2O/h1H2,InChI=1/C2H3N/c1-2-3/h1H3,-3.91540666666667,0.0781427323698258,"[-3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.89, -3.88, -4.1282, -4.1174, -4.1966]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=104)'"", "" 'CompSol Binary (entry number=65336)'"", "" 'CompSol Binary (entry number=65339)'"", "" 'CompSol Binary (entry number=65348)'""]",18.015,41.053,1,3
O,CCC#N,InChI=1/H2O/h1H2,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3",-3.84342307692308,0.0141253810756576,"[-3.85, -3.85, -3.85, -3.85, -3.85, -3.85, -3.85, -3.85, -3.85, -3.85, -3.84, -3.8224, -3.8021]","["" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=467)'"", "" 'CompSol Binary (entry number=68714)'"", "" 'CompSol Binary (entry number=68717)'""]",18.015,55.08,1,4
O,CCCC#N,InChI=1/H2O/h1H2,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3",-3.62686666666667,0.0185733381191667,"[-3.64, -3.64, -3.6006]","["" 'Abraham Paper (A27)'"", "" 'FreeSolv (entry number=132)'"", "" 'CompSol Binary (entry number=65905)'""]",18.015,69.107,1,5
O,N#Cc1ccccc1,InChI=1/H2O/h1H2,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,-4.11305,0.12588450063451,"[-4.22, -4.22, -4.1, -3.9122]","["" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=25)'"", "" 'CompSol Binary (entry number=65829)'""]",18.015,103.124,1,8
O,CC[N+]([O-])=O,InChI=1/H2O/h1H2,"InChI=1/C2H5NO2/c1-2-3(4)5/h2H2,1H3",-3.71995,0.0172339055353104,"[-3.71, -3.71, -3.71, -3.7498]","["" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'FreeSolv (entry number=352)'"", "" 'CompSol Binary (entry number=68338)'""]",18.015,75.067,1,5
O,CCC[N+]([O-])=O,InChI=1/H2O/h1H2,"InChI=1/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3",-3.37786666666667,0.0535515535618612,"[-3.34, -3.34, -3.4536]","["" 'Abraham Paper (A11)'"", "" 'FreeSolv (entry number=427)'"", "" 'CompSol Binary (entry number=63097)'""]",18.015,89.094,1,6
O,[O-][N+](=O)c1ccccc1,InChI=1/H2O/h1H2,InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,-4.22788571428571,0.203498090047698,"[-4.12, -4.12, -4.12, -4.1972, -4.2026, -4.1166, -4.7188]","["" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A25)'"", "" 'FreeSolv (entry number=361)'"", "" 'CompSol Binary (entry number=68303)'"", "" 'CompSol Binary (entry number=68308)'"", "" 'CompSol Binary (entry number=68332)'"", "" 'CompSol Binary (entry number=68333)'""]",18.015,123.111,1,9
O,CS,InChI=1/H2O/h1H2,"InChI=1/CH4S/c1-2/h2H,1H3",-1.18105,0.01895,"[-1.2, -1.1621]","["" 'FreeSolv (entry number=527)'"", "" 'CompSol Binary (entry number=67659)'""]",18.015,48.11,1,2
O,CCS,InChI=1/H2O/h1H2,"InChI=1/C2H6S/c1-2-3/h3H,2H2,1H3",-1.0689,0.0710999999999999,"[-1.14, -0.9978]","["" 'FreeSolv (entry number=454)'"", "" 'CompSol Binary (entry number=66642)'""]",18.015,62.137,1,3
O,CCCS,InChI=1/H2O/h1H2,"InChI=1/C3H8S/c1-2-3-4/h4H,2-3H2,1H3",-0.99255,0.10745,"[-1.1, -0.8851]","["" 'FreeSolv (entry number=112)'"", "" 'CompSol Binary (entry number=63214)'""]",18.015,76.164,1,4
O,CSC,InChI=1/H2O/h1H2,InChI=1/C2H6S/c1-3-2/h1-2H3,-1.49842142857143,0.0457456505125496,"[-1.61, -1.5952, -1.481, -1.4978, -1.4728, -1.5091, -1.479, -1.4977, -1.4854, -1.4876, -1.4954, -1.4682, -1.4508, -1.4479]","["" 'FreeSolv (entry number=409)'"", "" 'CompSol Binary (entry number=68991)'"", "" 'CompSol Binary (entry number=68996)'"", "" 'CompSol Binary (entry number=68997)'"", "" 'CompSol Binary (entry number=68998)'"", "" 'CompSol Binary (entry number=69003)'"", "" 'CompSol Binary (entry number=69005)'"", "" 'CompSol Binary (entry number=69006)'"", "" 'CompSol Binary (entry number=69007)'"", "" 'CompSol Binary (entry number=69008)'"", "" 'CompSol Binary (entry number=69009)'"", "" 'CompSol Binary (entry number=69010)'"", "" 'CompSol Binary (entry number=69011)'"", "" 'CompSol Binary (entry number=69012)'""]",18.015,62.137,1,3
O,CSSC,InChI=1/H2O/h1H2,InChI=1/C2H6S2/c1-3-4-2/h1-2H3,-1.736175,0.0765930928674381,"[-1.83, -1.6264, -1.7794, -1.7089]","["" 'FreeSolv (entry number=443)'"", "" 'CompSol Binary (entry number=66541)'"", "" 'CompSol Binary (entry number=66542)'"", "" 'CompSol Binary (entry number=66546)'""]",18.015,94.204,1,4
O,OCC=C,InChI=1/H2O/h1H2,"InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2",-5.03676666666667,0.0191390235441159,"[-5.03, -5.03, -5.03, -5.03, -5.03, -5.03, -5.03, -5.03, -5.0909]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=530)'"", "" 'CompSol Binary (entry number=64513)'""]",18.015,58.08,1,4
O,CC(F)F,InChI=1/H2O/h1H2,"InChI=1/C2H4F2/c1-2(3)4/h2H,1H3",-0.119833333333333,0.0054898896973335,"[-0.12, -0.12, -0.12, -0.12, -0.11, -0.129]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=66)'"", "" 'CompSol Binary (entry number=62130)'""]",18.015,66.05,1,4
O,Fc1ccccc1,InChI=1/H2O/h1H2,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,-0.80135,0.0035717642699371,"[-0.8, -0.8, -0.8, -0.8, -0.8, -0.8, -0.8, -0.8108]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=219)'"", "" 'CompSol Binary (entry number=66970)'""]",18.015,96.104,1,7
O,ClCCl,InChI=1/H2O/h1H2,InChI=1/CH2Cl2/c2-1-3/h1H2,-1.31677777777778,0.0339771255660098,"[-1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.31, -1.5051, -1.3197, -1.2833, -1.3759]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=241)'"", "" 'CompSol Binary (entry number=66487)'"", "" 'CompSol Binary (entry number=66495)'"", "" 'CompSol Binary (entry number=66503)'"", "" 'CompSol Binary (entry number=66511)'""]",18.015,84.933,1,3
O,ClC(Cl)Cl,InChI=1/H2O/h1H2,InChI=1/CHCl3/c2-1(3)4/h1H,-1.07538,0.0473175559385732,"[-1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.08, -1.0031, -1.0187, -0.9251, -1.0411, -0.9479, -1.2617, -1.1272, -1.1304]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=285)'"", "" 'CompSol Binary (entry number=69106)'"", "" 'CompSol Binary (entry number=69110)'"", "" 'CompSol Binary (entry number=69114)'"", "" 'CompSol Binary (entry number=69115)'"", "" 'CompSol Binary (entry number=69120)'"", "" 'CompSol Binary (entry number=69132)'"", "" 'CompSol Binary (entry number=69134)'"", "" 'CompSol Binary (entry number=69135)'""]",18.015,119.378,1,4
O,ClCC(Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C2H3Cl3/c3-1-2(4)5/h2H,1H2",-1.99076666666667,0.0377911659283255,"[-1.99, -1.9405, -2.0285, -2.0166, -2.0285, -1.9405]","["" 'FreeSolv (entry number=186)'"", "" 'CompSol Binary (entry number=62042)'"", "" 'CompSol Binary (entry number=62046)'"", "" 'CompSol Binary (entry number=62059)'"", "" 'CompSol Binary (entry number=62060)'"", "" 'CompSol Binary (entry number=62065)'""]",18.015,133.405,1,5
O,CCCCl,InChI=1/H2O/h1H2,"InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3",-0.3747,0.123407779333395,"[-0.33, -0.33, -0.33, -0.33, -0.33, -0.33, -0.3166, -0.701]","["" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'FreeSolv (entry number=101)'"", "" 'CompSol Binary (entry number=62832)'"", "" 'CompSol Binary (entry number=62834)'""]",18.015,78.542,1,4
O,CC(C)Cl,InChI=1/H2O/h1H2,"InChI=1/C3H7Cl/c1-3(2)4/h3H,1-2H3",-0.226166666666667,0.0337054232365588,"[-0.25, -0.25, -0.1785]","["" 'Abraham Paper (A27)'"", "" 'FreeSolv (entry number=475)'"", "" 'CompSol Binary (entry number=63737)'""]",18.015,78.542,1,4
O,ClC=C(Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C2HCl3/c3-1-2(4)5/h1H,-0.459864705882353,0.0879954072409562,"[-0.44, -0.44, -0.44, -0.44, -0.44, -0.44, -0.44, -0.44, -0.44, -0.2756, -0.4406, -0.5873, -0.4406, -0.7326, -0.4372, -0.4406, -0.5032]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=168)'"", "" 'CompSol Binary (entry number=69061)'"", "" 'CompSol Binary (entry number=69067)'"", "" 'CompSol Binary (entry number=69070)'"", "" 'CompSol Binary (entry number=69074)'"", "" 'CompSol Binary (entry number=69081)'"", "" 'CompSol Binary (entry number=69082)'"", "" 'CompSol Binary (entry number=69083)'"", "" 'CompSol Binary (entry number=69094)'""]",18.015,131.389,1,5
O,Clc1ccccc1,InChI=1/H2O/h1H2,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,-1.14250526315789,0.0866907539153076,"[-1.12, -1.12, -1.12, -1.12, -1.12, -1.12, -1.12, -1.12, -1.12, -1.12, -1.12, -1.12, -1.12, -1.1542, -1.242, -0.9995, -1.0509, -1.277, -1.424]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=344)'"", "" 'CompSol Binary (entry number=66216)'"", "" 'CompSol Binary (entry number=66231)'"", "" 'CompSol Binary (entry number=66236)'"", "" 'CompSol Binary (entry number=66238)'"", "" 'CompSol Binary (entry number=66251)'"", "" 'CompSol Binary (entry number=66252)'""]",18.015,112.559,1,7
O,Clc1ccccc1Cl,InChI=1/H2O/h1H2,InChI=1/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H,-1.40413,0.0877821171993476,"[-1.36, -1.36, -1.36, -1.36, -1.36, -1.36, -1.5404, -1.519, -1.2815, -1.5404]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=154)'"", "" 'CompSol Binary (entry number=62315)'"", "" 'CompSol Binary (entry number=62317)'"", "" 'CompSol Binary (entry number=62321)'"", "" 'CompSol Binary (entry number=62331)'""]",18.015,147.004,1,8
O,BrCBr,InChI=1/H2O/h1H2,InChI=1/CH2Br2/c2-1-3/h1H2,-2.01275,0.0527500000000001,"[-1.96, -2.0655]","["" 'FreeSolv (entry number=11)'"", "" 'CompSol Binary (entry number=66477)'""]",18.015,173.835,1,3
O,BrC(Br)Br,InChI=1/H2O/h1H2,InChI=1/CHBr3/c2-1(3)4/h1H,-1.9558,0.1742,"[-2.13, -1.7816]","["" 'FreeSolv (entry number=209)'"", "" 'CompSol Binary (entry number=69040)'""]",18.015,252.731,1,4
O,CCBr,InChI=1/H2O/h1H2,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3",-0.7364,0.0119398492452794,"[-0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.6968]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=203)'"", "" 'CompSol Binary (entry number=65871)'""]",18.015,108.966,1,3
O,CCCBr,InChI=1/H2O/h1H2,"InChI=1/C3H7Br/c1-2-3-4/h2-3H2,1H3",-0.561333333333333,0.001885618083164,"[-0.56, -0.56, -0.564]","["" 'Abraham Paper (A27)'"", "" 'FreeSolv (entry number=474)'"", "" 'CompSol Binary (entry number=62685)'""]",18.015,122.993,1,4
O,CC(C)Br,InChI=1/H2O/h1H2,"InChI=1/C3H7Br/c1-3(2)4/h3H,1-2H3",-0.4817,0.0024041630560342,"[-0.48, -0.48, -0.4851]","["" 'Abraham Paper (A27)'"", "" 'FreeSolv (entry number=322)'"", "" 'CompSol Binary (entry number=63604)'""]",18.015,122.993,1,4
O,CCCCBr,InChI=1/H2O/h1H2,"InChI=1/C4H9Br/c1-2-3-4-5/h2-4H2,1H3",-0.336266666666667,0.103710537340984,"[-0.19, -0.4, -0.4188]","["" 'Abraham Paper (A27)'"", "" 'FreeSolv (entry number=368)'"", "" 'CompSol Binary (entry number=62678)'""]",18.015,137.02,1,5
O,Brc1ccccc1,InChI=1/H2O/h1H2,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,-1.46155555555556,0.0398895171723965,"[-1.46, -1.46, -1.46, -1.46, -1.46, -1.46, -1.3672, -1.5097, -1.5171]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=594)'"", "" 'CompSol Binary (entry number=65852)'"", "" 'CompSol Binary (entry number=65853)'"", "" 'CompSol Binary (entry number=65857)'""]",18.015,157.01,1,7
O,ClC(Cl)=C(Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C2Cl4/c3-1(4)2(5)6,-0.0606555555555555,0.123914102068159,"[0.1, 0.1, 0.1, -0.1099, -0.0605, -0.1477, -0.1099, -0.2556, -0.1623]","["" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A4)'"", "" 'FreeSolv (entry number=371)'"", "" 'CompSol Binary (entry number=68875)'"", "" 'CompSol Binary (entry number=68877)'"", "" 'CompSol Binary (entry number=68879)'"", "" 'CompSol Binary (entry number=68894)'"", "" 'CompSol Binary (entry number=68895)'"", "" 'CompSol Binary (entry number=68896)'""]",18.015,165.834,1,6
O,FC(F)(F)CCl,InChI=1/H2O/h1H2,"InChI=1/C2H2ClF3/c3-1-2(4,5)6/h1H2",0.0589,0.0011,"[0.06, 0.0578]","["" 'FreeSolv (entry number=260)'"", "" 'CompSol Binary (entry number=63717)'""]",18.015,118.485,1,6
O,S,InChI=1/H2O/h1H2,InChI=1/H2S/h1H2,-0.650978571428571,0.0543246087169056,"[-0.67, -0.67, -0.67, -0.67, -0.67, -0.67, -0.67, -0.67, -0.67, -0.67, -0.67, -0.55, -0.7, -0.4937]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=196)'"", "" 'CompSol Binary (entry number=67399)'""]",18.015,34.083,1,1
O,CCSSCC,InChI=1/H2O/h1H2,"InChI=1/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3",-1.54025,0.09975,"[-1.64, -1.4405]","["" 'FreeSolv (entry number=455)'"", "" 'CompSol Binary (entry number=66513)'""]",18.015,122.258,1,6
O,CCCCCCCCO,InChI=1/H2O/h1H2,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",-4.07146,0.108202161407863,"[-4.09, -4.09, -4.09, -4.09, -4.09, -4.09, -3.9853, -4.0186, -4.0654, -3.9028, -3.8927, -4.159, -4.0914, -4.039, -4.3777]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=438)'"", "" 'CompSol Binary (entry number=63127)'"", "" 'CompSol Binary (entry number=63128)'"", "" 'CompSol Binary (entry number=63129)'"", "" 'CompSol Binary (entry number=63135)'"", "" 'CompSol Binary (entry number=63144)'"", "" 'CompSol Binary (entry number=63153)'"", "" 'CompSol Binary (entry number=63156)'"", "" 'CompSol Binary (entry number=63164)'"", "" 'CompSol Binary (entry number=63165)'""]",18.015,130.231,1,9
O,CCCCCCC(C)=O,InChI=1/H2O/h1H2,"InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3",-2.92093333333333,0.0915297158789914,"[-2.88, -2.88, -2.88, -2.88, -2.88, -3.1256]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=74)'"", "" 'CompSol Binary (entry number=64248)'""]",18.015,128.215,1,9
O,COC(=O)c1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",-3.91385,0.0061499999999998,"[-3.92, -3.9077]","["" 'FreeSolv (entry number=419)'"", "" 'CompSol Binary (entry number=65828)'""]",18.015,136.15,1,10
O,C1CCOCC1,InChI=1/H2O/h1H2,InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,-3.12205,0.0227899648968575,"[-3.12, -3.0897, -3.1245, -3.154]","["" 'FreeSolv (entry number=140)'"", "" 'CompSol Binary (entry number=68966)'"", "" 'CompSol Binary (entry number=68969)'"", "" 'CompSol Binary (entry number=68971)'""]",18.015,86.134,1,6
O,s1cccc1,InChI=1/H2O/h1H2,InChI=1/C4H4S/c1-2-4-5-3-1/h1-4H,-1.392575,0.0511391667413539,"[-1.42, -1.42, -1.42, -1.42, -1.42, -1.4, -1.2626, -1.378]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=456)'"", "" 'CompSol Binary (entry number=69018)'"", "" 'CompSol Binary (entry number=69020)'""]",18.015,84.143,1,5
O,[H][H],InChI=1/H2O/h1H2,InChI=1/H2/h1H,2.34901764705882,0.0039294117647059,"[2.35, 2.35, 2.35, 2.35, 2.35, 2.35, 2.35, 2.35, 2.35, 2.35, 2.35, 2.35, 2.35, 2.35, 2.35, 2.35, 2.3333]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'CompSol Binary (entry number=67396)'""]",18.015,2.016,1,0
O,CCCCCCl,InChI=1/H2O/h1H2,"InChI=1/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3",-0.063,0.0310644491340181,"[-0.07, -0.07, -0.07, -0.07, -0.1, 0.002]","["" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=600)'"", "" 'CompSol Binary (entry number=62826)'""]",18.015,106.596,1,6
O,ClCC1=CC=CC=C1,InChI=1/H2O/h1H2,"InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2",-1.8811,0.0488999999999999,"[-1.93, -1.8322]","["" 'FreeSolv (entry number=288)'"", "" 'CompSol Binary (entry number=61824)'""]",18.015,126.586,1,8
O,FC(Cl)(Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/CCl3F/c2-1(3,4)5",0.65138,0.08276,"[0.61, 0.61, 0.61, 0.61, 0.8169]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'CompSol Binary (entry number=69102)'""]",18.015,137.368,1,5
O,C[N+]([O-])=O,InChI=1/H2O/h1H2,InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.02596,0.0252426464539677,"[-4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.02, -4.0295, -4.0306, -4.1489]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=95)'"", "" 'CompSol Binary (entry number=68380)'"", "" 'CompSol Binary (entry number=68385)'"", "" 'CompSol Binary (entry number=68390)'""]",18.015,61.04,1,4
O,Cc1ccccc1N,InChI=1/H2O/h1H2,"InChI=1/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",-5.5495,0.0209085309542938,"[-5.54, -5.53, -5.5785]","["" 'Abraham Paper (A25)'"", "" 'FreeSolv (entry number=367)'"", "" 'CompSol Binary (entry number=64128)'""]",18.015,107.156,1,8
O,Cc1cccc(N)c1,InChI=1/H2O/h1H2,"InChI=1/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",-5.6874,0.0,[-5.6874],"["" 'CompSol Binary (entry number=64688)'""]",18.015,107.156,1,8
O,CCNc1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3",-4.75845,0.12155,"[-4.88, -4.6369]","["" 'Abraham Paper (A16)'"", "" 'CompSol Binary (entry number=68295)'""]",18.015,121.183,1,9
O,COCOC,InChI=1/H2O/h1H2,"InChI=1/C3H8O2/c1-4-3-5-2/h3H2,1-2H3",-2.9509,0.0212199591579877,"[-2.93, -2.98, -2.9427]","["" 'FreeSolv (entry number=314)'"", "" 'CompSol Binary (entry number=66532)'"", "" 'CompSol Binary (entry number=66537)'""]",18.015,76.095,1,5
O,Ic1ccccc1,InChI=1/H2O/h1H2,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,-1.75076666666667,0.006500598263066,"[-1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.75, -1.74, -1.7669]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=318)'"", "" 'CompSol Binary (entry number=67407)'""]",18.015,204.01,1,7
O,CCI,InChI=1/H2O/h1H2,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-0.742033333333333,0.0049754955085454,"[-0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.74, -0.7452, -0.7557, -0.7557]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=320)'"", "" 'CompSol Binary (entry number=67419)'"", "" 'CompSol Binary (entry number=67422)'"", "" 'CompSol Binary (entry number=67423)'""]",18.015,155.966,1,3
O,CCCI,InChI=1/H2O/h1H2,"InChI=1/C3H7I/c1-2-3-4/h2-3H2,1H3",-0.555766666666667,0.0364395694571467,"[-0.53, -0.53, -0.6073]","["" 'Abraham Paper (A27)'"", "" 'FreeSolv (entry number=549)'"", "" 'CompSol Binary (entry number=63040)'""]",18.015,169.993,1,4
Cc1ccc(C)cc1,CCCCCCCC,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.27616666666667,0.0268422966396113,"[-5.24, -5.2973, -5.237, -5.2994, -5.2889, -5.2944]","["" 'Abraham Paper (A30)'"", "" 'CompSol Binary (entry number=7522)'"", "" 'CompSol Binary (entry number=7523)'"", "" 'CompSol Binary (entry number=7524)'"", "" 'CompSol Binary (entry number=7525)'"", "" 'CompSol Binary (entry number=7526)'""]",106.168,114.232,8,8
Cc1ccc(C)cc1,Cc1ccccc1,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.08436666666667,0.0182275127821165,"[-5.1, -5.0943, -5.0588]","["" 'Abraham Paper (A30)'"", "" 'CompSol Binary (entry number=7501)'"", "" 'CompSol Binary (entry number=7502)'""]",106.168,92.141,8,7
Cc1ccc(C)cc1,CCO,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.11826666666667,0.136443427430158,"[-3.03, -3.0138, -3.311]","["" 'Abraham Paper (A30)'"", "" 'CompSol Binary (entry number=7367)'"", "" 'CompSol Binary (entry number=7368)'""]",106.168,46.069,8,3
Cc1ccc(C)cc1,C1COCCO1,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.79883333333333,0.0400011944266116,"[-4.77, -4.7711, -4.8554]","["" 'Abraham Paper (A30)'"", "" 'CompSol Binary (entry number=7207)'"", "" 'CompSol Binary (entry number=7208)'""]",106.168,88.106,8,6
Cc1ccc(C)cc1,CCC(C)=O,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.20696666666667,0.0244603534089124,"[-4.22, -4.1727, -4.2282]","["" 'Abraham Paper (A30)'"", "" 'CompSol Binary (entry number=7258)'"", "" 'CompSol Binary (entry number=7259)'""]",106.168,72.107,8,5
Cc1ccc(C)cc1,C[N+]([O-])=O,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.12586666666667,0.0486869135965257,"[-4.09, -4.0929, -4.1947]","["" 'Abraham Paper (A30)'"", "" 'CompSol Binary (entry number=7508)'"", "" 'CompSol Binary (entry number=7509)'""]",106.168,61.04,8,4
CC(O)C,[HH],"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",InChI=1/H2/h1H,1.45,0.007,"[1.46, 1.46, 1.4446]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25215)']",60.096,2.016,4,0
CC(O)CC,[HH],"InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",InChI=1/H2/h1H,1.56,0.0,"[1.56, 1.56, 1.5592]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=19700)']",74.123,2.016,5,0
OCC(C)C,[HH],"InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",InChI=1/H2/h1H,1.53,0.001,"[1.53, 1.53, 1.5327]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=22897)']",74.123,2.016,5,0
CC(O)C,[N-]=[N+]=O,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",InChI=1/N2O/c1-2-3,-0.48,0.052,"[-0.44, -0.44, -0.55]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25304)']",60.096,44.013,4,3
CC(O)C,C(Cl)Cl,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-3.26,0.105,"[-3.12, -3.12, -3.2881, -3.314, -3.3372, -3.3919]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25129)', 'CompSol Binary (entry number=25130)', 'CompSol Binary (entry number=25131)', 'CompSol Binary (entry number=25132)']",60.096,84.933,4,3
OCCC(C)C,C[N+](=O)[O-],"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-3.74,0.029,"[-3.72, -3.72, -3.7389, -3.7919]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=27127)', 'CompSol Binary (entry number=27128)']",88.15,61.04,6,4
CC(O)C,C1=CC=C(C=C1)CCl,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2",-5.99,0.036,"[-5.96, -5.96, -6.0366]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=24671)']",60.096,126.586,4,8
CC(O)C,C1=CC=CC=C1,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.71,0.068,"[-3.64, -3.64, -3.7567, -3.792]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25036)', 'CompSol Binary (entry number=25037)']",60.096,78.114,4,6
CC(O)C,C1CCCCC1,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.52,0.077,"[-3.45, -3.45, -3.626, -3.5706]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25114)', 'CompSol Binary (entry number=25120)']",60.096,84.162,4,6
OCC(C)C,C1CCCCC1,"InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.93,0.096,"[-3.86, -3.86, -4.0642]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=22848)']",74.123,84.162,5,6
CC(O)C,C1CCOC1,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-4.01,0.103,"[-3.94, -3.94, -4.1595]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25378)']",60.096,72.107,4,5
OCCC(C)C,C1COCCO1,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.54,0.029,"[-4.56, -4.56, -4.5386, -4.4882]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=26924)', 'CompSol Binary (entry number=26925)']",88.15,88.106,6,6
CC(O)C,CC(C)(C)C1=CC=CC=C1,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3",-5.63,0.054,"[-5.59, -5.59, -5.7048]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=24648)']",60.096,134.222,4,10
CC(O)C,CC(C)C(C)C(C)C,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.09,0.074,"[-4.02, -4.02, -4.1375, -4.1883]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=24831)', 'CompSol Binary (entry number=24832)']",60.096,114.232,4,8
CC(O)C,CC(C)C1=CC=CC=C1,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",-5.21,0.057,"[-5.17, -5.17, -5.2919]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=24650)']",60.096,120.195,4,9
CC(O)C,CC(C)CC(C)C,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.45,0.03,"[-3.43, -3.43, -3.5006, -3.4378]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=24847)', 'CompSol Binary (entry number=24849)']",60.096,100.205,4,7
CC(O)C,CC(C)CCC(C)C,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.99,0.073,"[-3.92, -3.92, -4.0843, -4.0384]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=24850)', 'CompSol Binary (entry number=24851)']",60.096,114.232,4,8
OCCC(C)C,CC1=CC=CC=C1,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.47,0.052,"[-4.5, -4.5, -4.5042, -4.3815]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=27124)', 'CompSol Binary (entry number=27125)']",88.15,92.141,6,7
OCCC(C)C,CCC(=O)C,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.09,0.032,"[-4.11, -4.11, -4.0973, -4.0338]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=26976)', 'CompSol Binary (entry number=26977)']",88.15,72.107,6,5
CC(O)C,CCC1=CC=CC=C1,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-4.88,0.055,"[-4.82, -4.82, -4.9243, -4.9368]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25159)', 'CompSol Binary (entry number=25160)']",60.096,106.168,4,8
CC(O)C,CCC1CCCCC1,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.53,0.071,"[-4.46, -4.46, -4.6172, -4.5805]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25162)', 'CompSol Binary (entry number=25163)']",60.096,112.216,4,8
CC(O)C,CCCC(C)C,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.02,0.07,"[-2.95, -2.95, -3.1079, -3.0659]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=24913)', 'CompSol Binary (entry number=24914)']",60.096,86.178,4,6
CC(O)C,CCCC1=CC=CC=C1,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",-5.41,0.047,"[-5.36, -5.36, -5.457, -5.4527]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25356)', 'CompSol Binary (entry number=25357)']",60.096,120.195,4,9
CC(O)C,CCCCC,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.6,0.081,"[-2.52, -2.52, -2.651, -2.7047]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25331)', 'CompSol Binary (entry number=25332)']",60.096,72.151,4,5
CC(O)C,CCCCC1=CC=CC=C1,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",-5.98,0.052,"[-5.93, -5.93, -6.0331, -6.0338]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25081)', 'CompSol Binary (entry number=25082)']",60.096,134.222,4,10
CC(O)C,CCCCCC,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.21,0.069,"[-3.14, -3.14, -3.2934, -3.2567]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25205)', 'CompSol Binary (entry number=25214)']",60.096,86.178,4,6
OCCC(C)C,CCCCCC,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.31,0.074,"[-3.26, -3.26, -3.4173]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=27107)']",88.15,86.178,6,6
CC(O)C,CCCCCCC,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.81,0.07,"[-3.74, -3.74, -3.8981, -3.8536]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25181)', 'CompSol Binary (entry number=25187)']",60.096,100.205,4,7
OCCC(C)C,CCCCCCC,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.97,0.038,"[-3.94, -3.94, -4.0216]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=27091)']",88.15,100.205,6,7
OCCC(C)C,CCCCCCCC,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.61,0.056,"[-4.64, -4.64, -4.6422, -4.6159, -4.497]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=27130)', 'CompSol Binary (entry number=27131)', 'CompSol Binary (entry number=27132)']",88.15,114.232,6,8
CC(O)C,CCCCCCCCC,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.01,0.056,"[-4.95, -4.95, -5.0625, -5.0603]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25313)', 'CompSol Binary (entry number=25314)']",60.096,128.259,4,9
CC(O)C,CCCCCO,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",-6.83,0.006,"[-6.83, -6.83, -6.8178]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=24762)']",60.096,88.15,4,6
CC(O)C,CCCCO,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-6.14,0.056,"[-6.1, -6.1, -6.2185]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=24732)']",60.096,74.123,4,5
CC(O)C,CCCO,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-5.53,0.038,"[-5.48, -5.48, -5.5766, -5.5685, -5.5307, -5.545]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=24766)', 'CompSol Binary (entry number=24767)', 'CompSol Binary (entry number=24768)', 'CompSol Binary (entry number=24778)']",60.096,60.096,4,4
CC(O)C,CCI,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.56,0.061,"[-3.52, -3.52, -3.6495]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25218)']",60.096,155.966,4,3
CC(O)C,CCN(CC)CC,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.55,0.048,"[-4.52, -4.52, -4.6223]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25300)']",60.096,101.193,4,7
OCCC(C)C,CCO,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.8,0.021,"[-4.79, -4.79, -4.7921, -4.8384]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=27083)', 'CompSol Binary (entry number=27084)']",88.15,46.069,6,3
CC(O)C,CO,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/CH4O/c1-2/h2H,1H3",-4.54,0.059,"[-4.47, -4.47, -4.5677, -4.5661, -4.618]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25238)', 'CompSol Binary (entry number=25239)', 'CompSol Binary (entry number=25266)']",60.096,32.042,4,2
CC(O)C,N#N,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",InChI=1/N2/c1-2,1.13,0.003,"[1.13, 1.13, 1.136]","['Abraham Paper (A1)', 'Abraham Paper (A12)', 'CompSol Binary (entry number=25303)']",60.096,28.014,4,2
O,C(=O)=O,InChI=1/H2O/h1H2,InChI=1/CO2/c2-1-3,0.11,0.007,"[0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.1272, 0.1153, 0.1084, 0.0936, 0.0984, 0.1129, 0.0962, 0.1184, 0.119]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'CompSol Binary (entry number=66016)', 'CompSol Binary (entry number=66026)', 'CompSol Binary (entry number=66031)', 'CompSol Binary (entry number=66033)', 'CompSol Binary (entry number=66061)', 'CompSol Binary (entry number=66086)', 'CompSol Binary (entry number=66106)', 'CompSol Binary (entry number=66109)', 'CompSol Binary (entry number=66127)']",18.015,44.009,1,3
O,C(Cl)(Cl)(Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/CCl4/c2-1(3,4)5",0.07,0.15,"[0.08, 0.08, 0.08, 0.08, 0.08, 0.08, 0.08, 0.08, 0.08, 0.08, 0.08, 0.26, 0.08, 0.08, 0.26, 0.26, 0.08, 0.08, 0.08, 0.08, 0.08, 0.08, 0.08, 0.08, 0.0806, 0.0623, -0.5682, 0.1236, -0.3467, 0.1799, 0.1794, 0.0286]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A25)', 'Abraham Paper (A25)', 'Abraham Paper (A27)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A8)', 'Abraham Paper (A9)', 'FreeSolv (entry number=440)', 'CompSol Binary (entry number=68920)', 'CompSol Binary (entry number=68923)', 'CompSol Binary (entry number=68928)', 'CompSol Binary (entry number=68934)', 'CompSol Binary (entry number=68951)', 'CompSol Binary (entry number=68952)', 'CompSol Binary (entry number=68953)', 'CompSol Binary (entry number=68954)']",18.015,153.823,1,5
O,C=CC1=CC=CC=C1,InChI=1/H2O/h1H2,"InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",-1.27,0.029,"[-1.3, -1.3, -1.24, -1.24, -1.2507, -1.3011]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'Abraham Paper (A25)', 'FreeSolv (entry number=616)', 'CompSol Binary (entry number=66839)', 'CompSol Binary (entry number=66841)']",18.015,104.152,1,8
O,C1CCC(CC1)O,InChI=1/H2O/h1H2,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",-5.44,0.102,"[-5.47, -5.47, -5.47, -5.47, -5.47, -5.47, -5.47, -5.47, -5.46, -5.4542, -5.1145]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'FreeSolv (entry number=397)', 'CompSol Binary (entry number=66394)', 'CompSol Binary (entry number=66395)']",18.015,100.161,1,7
O,C1CCC=CC1,InChI=1/H2O/h1H2,"InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",0.36,0.059,"[0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.37, 0.14, 0.3688, 0.1077]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A26)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=161)', 'CompSol Binary (entry number=66409)', 'CompSol Binary (entry number=66413)']",18.015,82.146,1,6
O,CC(C)(C)c1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3",-0.42,0.031,"[-0.44, -0.44, -0.44, -0.369]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'FreeSolv (entry number=563)', 'CompSol Binary (entry number=61760)']",18.015,134.222,1,10
O,CC(C)C1=CC=CC=C1,InChI=1/H2O/h1H2,"InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",-0.34,0.067,"[-0.3, -0.3, -0.3, -0.3, -0.3, -0.3, -0.3, -0.3, -0.2893, -0.4675, -0.3089, -0.471, -0.435]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=271)', 'CompSol Binary (entry number=61773)', 'CompSol Binary (entry number=61774)', 'CompSol Binary (entry number=61776)', 'CompSol Binary (entry number=61777)', 'CompSol Binary (entry number=61787)']",18.015,120.195,1,9
O,CCC(C)(C)O,InChI=1/H2O/h1H2,"InChI=1/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3",-4.43,0.045,"[-4.43, -4.43, -4.43, -4.43, -4.53, -4.43, -4.43, -4.3497]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A25)', 'Abraham Paper (A8)', 'FreeSolv (entry number=311)', 'CompSol Binary (entry number=64054)']",18.015,88.15,1,6
O,CCC(C)(C)OC,InChI=1/H2O/h1H2,"InChI=1/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3",-1.77,0.109,"[-1.5, -1.5, -1.5, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.9183, -1.925, -1.8923]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=63926)', 'CompSol Binary (entry number=63931)', 'CompSol Binary (entry number=63934)']",18.015,102.177,1,7
O,CCCCCCCCC,InChI=1/H2O/h1H2,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",2.98,0.141,"[2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 2.93, 3.13, 3.0789, 2.9159, 3.5845, 3.2648]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A26)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A6)', 'FreeSolv (entry number=40)', 'CompSol Binary (entry number=68410)', 'CompSol Binary (entry number=68411)', 'CompSol Binary (entry number=68412)', 'CompSol Binary (entry number=68413)']",18.015,128.259,1,9
O,CCCCCCCCCC,InChI=1/H2O/h1H2,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",3.18,0.149,"[3.08, 3.08, 3.08, 3.08, 3.16, 3.16, 3.16, 3.16, 3.16, 3.16, 3.16, 3.16, 3.7156, 3.1418, 3.219]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=264)', 'CompSol Binary (entry number=66471)', 'CompSol Binary (entry number=66474)', 'CompSol Binary (entry number=66475)']",18.015,142.286,1,10
O,[N-]=[N+]=O,InChI=1/H2O/h1H2,InChI=1/N2O/c1-2-3,0.31,0.004,"[0.31, 0.31, 0.31, 0.31, 0.31, 0.31, 0.3205]","['Abraham Paper (A11)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A6)', 'CompSol Binary (entry number=68365)']",18.015,44.013,1,3
O,C1CCCCCC1,InChI=1/H2O/h1H2,InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2,0.79,0.005,"[0.79, 0.79, 0.79, 0.8014]","['Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=66340)']",18.015,98.189,1,7
O,CC(C)CO,InChI=1/H2O/h1H2,"InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-4.52,0.046,"[-4.5, -4.5, -4.5, -4.5, -4.5, -4.5, -4.5, -4.5, -4.5, -4.5, -4.5, -4.5, -4.5, -4.5, -4.5, -4.5, -4.5212, -4.5032, -4.5249, -4.5088, -4.5586, -4.5351, -4.6914, -4.6315]","['Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A25)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'FreeSolv (entry number=144)', 'CompSol Binary (entry number=64007)', 'CompSol Binary (entry number=64012)', 'CompSol Binary (entry number=64013)', 'CompSol Binary (entry number=64015)', 'CompSol Binary (entry number=64016)', 'CompSol Binary (entry number=64020)', 'CompSol Binary (entry number=64029)', 'CompSol Binary (entry number=64030)']",18.015,74.123,1,5
O,CCCC1=CC=CC=C1,InChI=1/H2O/h1H2,"InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",-0.56,0.149,"[-0.53, -0.53, -0.53, -0.53, -0.53, -0.53, -0.8365, -0.4501, -0.9913, -0.409, -0.5814, -0.4598, -0.4721, -0.4788, -0.472]","['Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A25)', 'Abraham Paper (A5)', 'FreeSolv (entry number=121)', 'CompSol Binary (entry number=68802)', 'CompSol Binary (entry number=68806)', 'CompSol Binary (entry number=68810)', 'CompSol Binary (entry number=68813)', 'CompSol Binary (entry number=68815)', 'CompSol Binary (entry number=68816)', 'CompSol Binary (entry number=68817)', 'CompSol Binary (entry number=68819)', 'CompSol Binary (entry number=68822)']",18.015,120.195,1,9
O,CCCCC1=CC=CC=C1,InChI=1/H2O/h1H2,"InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",-0.37,0.078,"[-0.4, -0.4, -0.4, -0.2439, -0.3452, -0.4596, -0.4866, -0.3098, -0.2706]","['Abraham Paper (A11)', 'Abraham Paper (A11)', 'FreeSolv (entry number=181)', 'CompSol Binary (entry number=65974)', 'CompSol Binary (entry number=65975)', 'CompSol Binary (entry number=65976)', 'CompSol Binary (entry number=65977)', 'CompSol Binary (entry number=65986)', 'CompSol Binary (entry number=65990)']",18.015,134.222,1,10
O,CCCCCC#C,InChI=1/H2O/h1H2,"InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3",0.59,0.035,"[0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.4955]","['Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=342)', 'CompSol Binary (entry number=62982)']",18.015,96.173,1,7
O,CCCCCC=O,InChI=1/H2O/h1H2,"InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3",-2.74,0.102,"[-2.81, -2.81, -2.81, -2.81, -2.81, -2.5779, -2.737, -2.5582]","['Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'FreeSolv (entry number=522)', 'CompSol Binary (entry number=67247)', 'CompSol Binary (entry number=67251)', 'CompSol Binary (entry number=67252)']",18.015,100.161,1,7
O,CCCCCCC#C,InChI=1/H2O/h1H2,"InChI=1/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3",0.71,0.003,"[0.71, 0.71, 0.71, 0.71, 0.71, 0.71, 0.7019]","['Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=636)', 'CompSol Binary (entry number=63170)']",18.015,110.2,1,8
O,CCCCCCC=C,InChI=1/H2O/h1H2,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",1.93,0.053,"[1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 1.92, 2.1683]","['Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A25)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=567)', 'CompSol Binary (entry number=63166)']",18.015,112.216,1,8
O,CCN(CC)CC,InChI=1/H2O/h1H2,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-3.22,0.004,"[-3.22, -3.22, -3.22, -3.22, -3.22, -3.22, -3.22, -3.22, -3.22, -3.22, -3.22, -3.22, -3.22, -3.22, -3.22, -3.2017]","['Abraham Paper (A11)', 'Abraham Paper (A16)', 'Abraham Paper (A20)', 'Abraham Paper (A26)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'FreeSolv (entry number=169)', 'CompSol Binary (entry number=68133)']",18.015,101.193,1,7
O,N#N,InChI=1/H2O/h1H2,InChI=1/N2/c1-2,2.46,0.002,"[2.46, 2.46, 2.46, 2.46, 2.46, 2.46, 2.46, 2.46, 2.46, 2.46, 2.46, 2.46, 2.46, 2.46, 2.46, 2.4532, 2.4537]","['Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'Abraham Paper (A9)', 'CompSol Binary (entry number=68349)', 'CompSol Binary (entry number=68350)']",18.015,28.014,1,2
O,O=O,InChI=1/H2O/h1H2,InChI=1/O2/c1-2,2.06,0.003,"[2.06, 2.06, 2.06, 2.06, 2.06, 2.06, 2.06, 2.06, 2.06, 2.06, 2.06, 2.06, 2.06, 2.06, 2.06, 2.0477, 2.0566, 2.0569, 2.0558, 2.057, 2.0555]","['Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'Abraham Paper (A9)', 'CompSol Binary (entry number=68520)', 'CompSol Binary (entry number=68525)', 'CompSol Binary (entry number=68571)', 'CompSol Binary (entry number=68572)', 'CompSol Binary (entry number=68573)', 'CompSol Binary (entry number=68574)']",18.015,31.998,1,2
CO,[HH],"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/H2/h1H,1.35,0.05,"[1.39, 1.39, 1.2847]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47541)']",32.042,2.016,2,0
CCO,[HH],"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/H2/h1H,1.47,0.009,"[1.46, 1.46, 1.4782]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39826)']",46.069,2.016,3,0
CCCO,[HH],"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",InChI=1/H2/h1H,1.52,0.016,"[1.53, 1.53, 1.4968]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=15009)']",60.096,2.016,4,0
CCCCO,[HH],"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",InChI=1/H2/h1H,1.56,0.015,"[1.57, 1.57, 1.5386]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=9010)']",74.123,2.016,5,0
CCCCCO,[HH],"InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",InChI=1/H2/h1H,1.64,0.03,"[1.66, 1.66, 1.5956]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=14174)']",88.15,2.016,6,0
CCCCCCO,[HH],"InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",InChI=1/H2/h1H,1.61,0.005,"[1.61, 1.61, 1.6001]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=10845)']",102.177,2.016,7,0
CCCCC(CC)CO,[HH],"InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3",InChI=1/H2/h1H,1.64,0.002,"[1.64, 1.6433]","['Abraham Paper (A12)', 'CompSol Binary (entry number=20919)']",130.231,2.016,9,0
CCCCOCCO,[HH],"InChI=1/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3",InChI=1/H2/h1H,1.67,0.002,"[1.67, 1.6733]","['Abraham Paper (A12)', 'CompSol Binary (entry number=20389)']",118.176,2.016,8,0
CCOCCO,[HH],"InChI=1/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3",InChI=1/H2/h1H,1.7,0.003,"[1.7, 1.6945]","['Abraham Paper (A12)', 'CompSol Binary (entry number=20856)']",90.122,2.016,6,0
COCCO,[HH],"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",InChI=1/H2/h1H,1.84,0.002,"[1.84, 1.8362]","['Abraham Paper (A12)', 'CompSol Binary (entry number=22139)']",76.095,2.016,5,0
CC(=O)C,[HH],InChI=1/C3H6O/c1-3(2)4/h1-2H3,InChI=1/H2/h1H,1.38,0.025,"[1.36, 1.36, 1.4132]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25889)']",58.08,2.016,4,0
CO,[N-]=[N+]=O,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/N2O/c1-2-3,-0.69,0.008,"[-0.7, -0.7, -0.6823]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47611)']",32.042,44.013,2,3
CCO,[N-]=[N+]=O,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/N2O/c1-2-3,-0.61,0.006,"[-0.61, -0.61, -0.6231]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39979)']",46.069,44.013,3,3
CCCO,[N-]=[N+]=O,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",InChI=1/N2O/c1-2-3,-0.59,0.017,"[-0.6, -0.6, -0.5632]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=15081)']",60.096,44.013,4,3
CO,C(=O)=O,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/CO2/c2-1-3,-0.85,0.02,"[-0.85, -0.85, -0.8088, -0.8512, -0.8771, -0.8472]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47228)', 'CompSol Binary (entry number=47236)', 'CompSol Binary (entry number=47261)', 'CompSol Binary (entry number=47265)']",32.042,44.009,2,3
CCO,C(=O)=O,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/CO2/c2-1-3,-0.57,0.004,"[-0.57, -0.57, -0.575, -0.5796]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39592)', 'CompSol Binary (entry number=39597)']",46.069,44.009,3,3
CCCCOCCO,C(=O)=O,"InChI=1/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3",InChI=1/CO2/c2-1-3,-0.26,0.001,"[-0.26, -0.2615]","['Abraham Paper (A12)', 'CompSol Binary (entry number=20382)']",118.176,44.009,8,3
COCCO,C(=O)=O,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",InChI=1/CO2/c2-1-3,-0.65,0.004,"[-0.65, -0.6584]","['Abraham Paper (A12)', 'CompSol Binary (entry number=22096)']",76.095,44.009,5,3
CC(=O)C,C(=O)=O,InChI=1/C3H6O/c1-3(2)4/h1-2H3,InChI=1/CO2/c2-1-3,-1.1,0.034,"[-1.08, -1.08, -1.1513]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25748)']",58.08,44.009,4,3
CCCCCCCCO,C(CCl)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-3.78,0.027,"[-3.79, -3.7407, -3.8037]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13236)', 'CompSol Binary (entry number=13240)']",130.231,98.96,9,4
CO,C(Cl)(Cl)(Cl)Cl,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/CCl4/c2-1(3,4)5",-3.66,0.041,"[-3.63, -3.63, -3.7163]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47726)']",32.042,153.823,2,5
CCO,C(Cl)(Cl)(Cl)Cl,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/CCl4/c2-1(3,4)5",-3.74,0.015,"[-3.75, -3.75, -3.714, -3.7287]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=40072)', 'CompSol Binary (entry number=40075)']",46.069,153.823,3,5
CCCCCCCCO,C(Cl)(Cl)(Cl)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/CCl4/c2-1(3,4)5",-3.79,0.026,"[-3.81, -3.7546, -3.8088]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13649)', 'CompSol Binary (entry number=13653)']",130.231,153.823,9,5
CCOCC,C(Cl)(Cl)(Cl)Cl,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/CCl4/c2-1(3,4)5",-4.41,0.028,"[-4.39, -4.47, -4.4637, -4.3875, -4.379, -4.3873, -4.4179, -4.4189, -4.4072, -4.3968, -4.4138, -4.4086]","['Abraham Paper (A12)', 'CompSol Binary (entry number=1818)', 'CompSol Binary (entry number=1820)', 'CompSol Binary (entry number=1821)', 'CompSol Binary (entry number=1822)', 'CompSol Binary (entry number=1823)', 'CompSol Binary (entry number=1824)', 'CompSol Binary (entry number=1829)', 'CompSol Binary (entry number=1830)', 'CompSol Binary (entry number=1831)', 'CompSol Binary (entry number=1832)', 'CompSol Binary (entry number=1833)']",74.123,153.823,5,5
CO,C(Cl)(Cl)Cl,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/CHCl3/c2-1(3)4/h1H,-4.12,0.108,"[-4.23, -4.23, -3.9382, -4.1257, -4.0916]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47753)', 'CompSol Binary (entry number=47764)', 'CompSol Binary (entry number=47782)']",32.042,119.378,2,4
CCO,C(Cl)(Cl)Cl,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/CHCl3/c2-1(3)4/h1H,-4.12,0.05,"[-4.17, -4.17, -4.0808, -4.0597]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=40178)', 'CompSol Binary (entry number=40179)']",46.069,119.378,3,4
CC(=O)C,C(Cl)(Cl)Cl,InChI=1/C3H6O/c1-3(2)4/h1-2H3,InChI=1/CHCl3/c2-1(3)4/h1H,-4.67,0.062,"[-4.65, -4.65, -4.5861, -4.7012, -4.7855, -4.6377]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=26115)', 'CompSol Binary (entry number=26116)', 'CompSol Binary (entry number=26117)', 'CompSol Binary (entry number=26122)']",58.08,119.378,4,4
CO,C(Cl)Cl,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-3.49,0.013,"[-3.48, -3.48, -3.5078]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47367)']",32.042,84.933,2,3
CCO,C(Cl)Cl,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-3.36,0.0,"[-3.36, -3.36, -3.3593]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39665)']",46.069,84.933,3,3
CO,C[N+](=O)[O-],"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.66,0.049,"[-4.67, -4.67, -4.7138, -4.5791]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47612)', 'CompSol Binary (entry number=47615)']",32.042,61.04,2,4
CC(=O)C,C[N+](=O)[O-],InChI=1/C3H6O/c1-3(2)4/h1-2H3,InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.32,0.038,"[-5.29, -5.29, -5.2998, -5.381]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25998)', 'CompSol Binary (entry number=26000)']",58.08,61.04,4,4
CO,C=C,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/C2H4/c1-2/h1-2H2,-0.51,0.041,"[-0.56, -0.56, -0.545, -0.5554, -0.4781, -0.469, -0.4772, -0.4729]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47443)', 'CompSol Binary (entry number=47444)', 'CompSol Binary (entry number=47451)', 'CompSol Binary (entry number=47452)', 'CompSol Binary (entry number=47453)', 'CompSol Binary (entry number=47454)']",32.042,28.054,2,2
CC(=O)C,C=C,InChI=1/C3H6O/c1-3(2)4/h1-2H3,InChI=1/C2H4/c1-2/h1-2H2,-0.76,0.004,"[-0.76, -0.76, -0.7679]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25828)']",58.08,28.054,4,2
CCOCC,C1(=C(C(=C(C(=C1F)F)F)F)F)F,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9,-4.35,0.048,"[-4.27, -4.3975, -4.3724, -4.3491]","['Abraham Paper (A12)', 'CompSol Binary (entry number=1787)', 'CompSol Binary (entry number=1788)', 'CompSol Binary (entry number=1789)']",74.123,186.054,5,12
CCCO,C1=CC=C(C=C1)CCl,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2",-6.06,0.053,"[-6.02, -6.02, -6.1314]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=14461)']",60.096,126.586,4,8
CCCCO,C1=CC=C(C=C1)CCl,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2",-6.08,0.023,"[-6.1, -6.1, -6.0508]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=8360)']",74.123,126.586,5,8
CO,C1=CC=CC=C1,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.85,0.047,"[-3.78, -3.78, -3.859, -3.9198, -3.8323, -3.8886, -3.8283, -3.8732]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47190)', 'CompSol Binary (entry number=47191)', 'CompSol Binary (entry number=47192)', 'CompSol Binary (entry number=47195)', 'CompSol Binary (entry number=47196)', 'CompSol Binary (entry number=47197)']",32.042,78.114,2,6
CCO,C1=CC=CC=C1,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.88,0.102,"[-3.79, -3.79, -3.9864, -3.9509, -4.0255, -3.9469, -3.7468, -3.8304, -3.6903, -3.8304, -4.0023, -3.9252, -3.9292]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39480)', 'CompSol Binary (entry number=39481)', 'CompSol Binary (entry number=39496)', 'CompSol Binary (entry number=39516)', 'CompSol Binary (entry number=39519)', 'CompSol Binary (entry number=39523)', 'CompSol Binary (entry number=39524)', 'CompSol Binary (entry number=39529)', 'CompSol Binary (entry number=39538)', 'CompSol Binary (entry number=39539)', 'CompSol Binary (entry number=39541)']",46.069,78.114,3,6
CCCO,C1=CC=CC=C1,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.84,0.077,"[-3.79, -3.79, -3.9538]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=14851)']",60.096,78.114,4,6
CC(=O)C,C1=CC=CC=C1,InChI=1/C3H6O/c1-3(2)4/h1-2H3,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.42,0.041,"[-4.38, -4.38, -4.4756, -4.4334, -4.4607, -4.4541, -4.4448, -4.3567, -4.3853]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25689)', 'CompSol Binary (entry number=25690)', 'CompSol Binary (entry number=25697)', 'CompSol Binary (entry number=25698)', 'CompSol Binary (entry number=25699)', 'CompSol Binary (entry number=25734)', 'CompSol Binary (entry number=25737)']",58.08,78.114,4,6
CCC(=O)C,C1=CC=CC=C1,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.49,0.003,"[-4.49, -4.49, -4.4935, -4.4892, -4.4858, -4.4858]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=19972)', 'CompSol Binary (entry number=19973)', 'CompSol Binary (entry number=20011)', 'CompSol Binary (entry number=20013)']",72.107,78.114,5,6
CCCCCCCCO,C1CCC(CC1)O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",-7.02,0.046,"[-7.07, -6.977]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13482)']",130.231,100.161,9,7
CCCCCCCO,C1CCCC1,"InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3",InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-3.1,0.001,"[-3.1, -3.1, -3.0983]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=10482)']",116.204,70.135,8,5
CO,C1CCCCC1,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.25,0.064,"[-3.31, -3.31, -3.2115, -3.1614]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47339)', 'CompSol Binary (entry number=47348)']",32.042,84.162,2,6
CCO,C1CCCCC1,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.5,0.097,"[-3.48, -3.48, -3.749, -3.5204, -3.4528, -3.4723, -3.4137, -3.4559]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39623)', 'CompSol Binary (entry number=39639)', 'CompSol Binary (entry number=39641)', 'CompSol Binary (entry number=39647)', 'CompSol Binary (entry number=39648)', 'CompSol Binary (entry number=39649)']",46.069,84.162,3,6
CCCO,C1CCCCC1,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.59,0.101,"[-3.48, -3.48, -3.7508, -3.6072, -3.6164]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=14902)', 'CompSol Binary (entry number=14911)', 'CompSol Binary (entry number=14916)']",60.096,84.162,4,6
CCCCO,C1CCCCC1,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.7,0.052,"[-3.72, -3.72, -3.7533, -3.7401, -3.6575, -3.603]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=8841)', 'CompSol Binary (entry number=8860)', 'CompSol Binary (entry number=8861)', 'CompSol Binary (entry number=8875)']",74.123,84.162,5,6
CCCCCCCO,C1CCCCC1,"InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.72,0.002,"[-3.72, -3.72, -3.7248]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=10481)']",116.204,84.162,8,6
CCOCC,C1CCCCC1,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.19,0.004,"[-4.19, -4.1817]","['Abraham Paper (A12)', 'CompSol Binary (entry number=1774)']",74.123,84.162,5,6
CCCCOCCCC,C1CCCCC1,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.13,0.029,"[-4.11, -4.11, -4.171]","['Abraham Paper (A12)', 'Abraham Paper (A9)', 'CompSol Binary (entry number=1679)']",130.231,84.162,9,6
CC(=O)OCC,C1CCCCC1,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.78,0.027,"[-3.77, -3.77, -3.8291, -3.7617]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30313)', 'CompSol Binary (entry number=30314)']",88.106,84.162,6,6
CC(=O)OC,C1CCCCC1,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.61,0.01,"[-3.6, -3.6, -3.6204]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30847)']",74.079,84.162,5,6
CC(=O)OCCCC,C1CCCCC1,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.91,0.005,"[-3.91, -3.92, -3.9075]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=29866)']",116.16,84.162,8,6
COCCO,C1CCCCC1,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.15,0.031,"[-3.11, -3.1696, -3.1812]","['Abraham Paper (A12)', 'CompSol Binary (entry number=22102)', 'CompSol Binary (entry number=22103)']",76.095,84.162,5,6
CC(=O)C,C1CCCCC1,InChI=1/C3H6O/c1-3(2)4/h1-2H3,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.58,0.036,"[-3.55, -3.55, -3.6341, -3.6052, -3.5415, -3.6082]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25784)', 'CompSol Binary (entry number=25786)', 'CompSol Binary (entry number=25792)', 'CompSol Binary (entry number=25796)']",58.08,84.162,4,6
CCC(=O)C,C1CCCCC1,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.79,0.043,"[-3.75, -3.75, -3.8416, -3.8093, -3.7465, -3.8431]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=20043)', 'CompSol Binary (entry number=20063)', 'CompSol Binary (entry number=20068)', 'CompSol Binary (entry number=20069)']",72.107,84.162,5,6
CCCO,C1CCOC1,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-4.02,0.085,"[-3.96, -3.96, -4.1409]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=15155)']",60.096,72.107,4,5
CO,C1COCCO1,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.9,0.041,"[-4.94, -4.94, -4.8411, -4.8948]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=46493)', 'CompSol Binary (entry number=46494)']",32.042,88.106,2,6
CCCCO,C1COCCO1,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.56,0.007,"[-4.57, -4.57, -4.5549]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=8432)']",74.123,88.106,5,6
CC(=O)C,C1COCCO1,InChI=1/C3H6O/c1-3(2)4/h1-2H3,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.07,0.006,"[-5.07, -5.07, -5.0586, -5.0734]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25505)', 'CompSol Binary (entry number=25506)']",58.08,88.106,4,6
CO,CC,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/C2H6/c1-2/h1-2H3,-0.52,0.006,"[-0.52, -0.52, -0.5208, -0.5066]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47380)', 'CompSol Binary (entry number=47384)']",32.042,30.07,2,2
CC(=O)C,CC,InChI=1/C3H6O/c1-3(2)4/h1-2H3,InChI=1/C2H6/c1-2/h1-2H3,-0.69,0.01,"[-0.68, -0.68, -0.7014]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25805)']",58.08,30.07,4,2
CO,CC(=O)C,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-4.05,0.089,"[-3.94, -3.94, -4.2023, -4.1052, -4.1051, -4.0114, -4.0434]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=46928)', 'CompSol Binary (entry number=46935)', 'CompSol Binary (entry number=46936)', 'CompSol Binary (entry number=47006)', 'CompSol Binary (entry number=47010)']",32.042,58.08,2,4
CO,CC(=O)OC,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.96,0.032,"[-3.98, -3.98, -3.9125]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47104)']",32.042,74.079,2,5
CO,CC(C)(C)C1=CC=CC=C1,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3",-5.52,0.003,"[-5.52, -5.52, -5.513]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=46357)']",32.042,134.222,2,10
CCCCO,CC(C)(C)Cl,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.08,0.173,"[-2.96, -2.96, -3.3261]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=8552)']",74.123,92.569,5,5
CC(=O)OCC,CC(C)(C)Cl,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.66,0.145,"[-3.56, -3.56, -3.8671]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30163)']",88.106,92.569,6,5
CCCCCCCO,CC(C)C,"InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-1.68,0.028,"[-1.66, -1.66, -1.7194]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=10478)']",116.204,58.124,8,4
CCCCCCCCO,CC(C)C(=O)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C5H10O/c1-4(2)5(3)6/h4H,1-3H3",-4.15,0.002,"[-4.15, -4.1467]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13397)']",130.231,86.134,9,6
CO,CC(C)C(C)C(C)C,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.64,0.014,"[-3.63, -3.63, -3.6608, -3.6253]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=46624)', 'CompSol Binary (entry number=46625)']",32.042,114.232,2,8
CCO,CC(C)C(C)C(C)C,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.02,0.008,"[-4.02, -4.02, -4.0142, -4.0359]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39127)', 'CompSol Binary (entry number=39128)']",46.069,114.232,3,8
CCCO,CC(C)C(C)C(C)C,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.1,0.082,"[-4.02, -4.02, -4.1668, -4.1993]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=14577)', 'CompSol Binary (entry number=14578)']",60.096,114.232,4,8
CCCCO,CC(C)C(C)C(C)C,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.23,0.003,"[-4.23, -4.23, -4.2271, -4.2349]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=8511)', 'CompSol Binary (entry number=8512)']",74.123,114.232,5,8
CC(=O)OCC,CC(C)C(C)C(C)C,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.41,0.006,"[-4.41, -4.41, -4.4241, -4.4098]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30141)', 'CompSol Binary (entry number=30142)']",88.106,114.232,6,8
CC(=O)OC,CC(C)C(C)C(C)C,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.22,0.004,"[-4.22, -4.23, -4.2224]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30736)']",74.079,114.232,5,8
CC(=O)OCCCC,CC(C)C(C)C(C)C,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.56,0.002,"[-4.56, -4.56, -4.555]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=29776)']",116.16,114.232,8,8
CC(=O)C,CC(C)C(C)C(C)C,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.14,0.022,"[-4.13, -4.13, -4.1296, -4.181]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25521)', 'CompSol Binary (entry number=25522)']",58.08,114.232,4,8
CCC(=O)C,CC(C)C(C)C(C)C,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.39,0.01,"[-4.39, -4.39, -4.3862, -4.4106]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=19808)', 'CompSol Binary (entry number=19809)']",72.107,114.232,5,8
CCCCCCCCO,CC(C)C#N,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C4H7N/c1-4(2)3-5/h4H,1-2H3",-3.92,0.0,"[-3.92, -3.9191]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13375)']",130.231,69.107,9,5
CO,CC(C)C1=CC=CC=C1,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",-5.18,0.005,"[-5.18, -5.18, -5.1914]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=46358)']",32.042,120.195,2,9
CCCCCCCCO,CC(C)C1=CC=CC=C1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",-5.43,0.005,"[-5.43, -5.4397]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13162)']",130.231,120.195,9,9
CO,CC(C)CC(C)C,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.99,0.022,"[-2.98, -2.98, -3.0317, -2.9872]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=46652)', 'CompSol Binary (entry number=46653)']",32.042,100.205,2,7
CCO,CC(C)CC(C)C,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.34,0.039,"[-3.31, -3.31, -3.3217, -3.403]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39141)', 'CompSol Binary (entry number=39142)']",46.069,100.205,3,7
CCCO,CC(C)CC(C)C,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.39,0.082,"[-3.31, -3.31, -3.4923, -3.4479]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=14579)', 'CompSol Binary (entry number=14581)']",60.096,100.205,4,7
CCCCO,CC(C)CC(C)C,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.5,0.006,"[-3.5, -3.5, -3.4957, -3.5129]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=8513)', 'CompSol Binary (entry number=8514)']",74.123,100.205,5,7
CC(=O)OCC,CC(C)CC(C)C,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.69,0.004,"[-3.69, -3.68, -3.6847, -3.6858]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30143)', 'CompSol Binary (entry number=30144)']",88.106,100.205,6,7
CC(=O)OC,CC(C)CC(C)C,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.51,0.001,"[-3.51, -3.51, -3.5114]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30737)']",74.079,100.205,5,7
CC(=O)OCCCC,CC(C)CC(C)C,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.81,0.0,"[-3.81, -3.81, -3.8096]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=29777)']",116.16,100.205,8,7
CC(=O)C,CC(C)CC(C)C,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.45,0.023,"[-3.44, -3.44, -3.4933, -3.4418]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25531)', 'CompSol Binary (entry number=25532)']",58.08,100.205,4,7
CCC(=O)C,CC(C)CC(C)C,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.66,0.008,"[-3.66, -3.66, -3.66, -3.6781]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=19810)', 'CompSol Binary (entry number=19811)']",72.107,100.205,5,7
CC(=O)OCC,CC(C)CCC(C)C,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.31,0.007,"[-4.31, -4.31, -4.2943, -4.3074]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30145)', 'CompSol Binary (entry number=30146)']",88.106,114.232,6,8
CC(=O)OC,CC(C)CCC(C)C,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.11,0.004,"[-4.1, -4.11, -4.1064]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30738)']",74.079,114.232,5,8
CC(=O)OCCCC,CC(C)CCC(C)C,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.46,0.001,"[-4.46, -4.46, -4.4577]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=29778)']",116.16,114.232,8,8
CC(=O)C,CC(C)CCC(C)C,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.03,0.021,"[-4.02, -4.02, -4.0675, -4.02]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25533)', 'CompSol Binary (entry number=25534)']",58.08,114.232,4,8
CCC(=O)C,CC(C)CCC(C)C,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.29,0.007,"[-4.28, -4.28, -4.298, -4.2893]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=19812)', 'CompSol Binary (entry number=19813)']",72.107,114.232,5,8
CCCCCCCCO,CC(C)CCO,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",-6.08,0.089,"[-6.17, -5.9926]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13394)']",130.231,88.15,9,6
CCCCCCCCO,CC(C)CCOC(=O)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3",-5.34,0.026,"[-5.37, -5.3188]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13396)']",130.231,130.187,9,9
CCCCCCCCO,CC(C)COC(=O)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3",-4.71,0.001,"[-4.71, -4.7079]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13411)']",130.231,116.16,9,8
CCCCCCCCO,CC(C)COCC(C)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C8H18O/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.62,0.017,"[-4.64, -4.6069]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13214)']",130.231,130.231,9,9
CCO,CC(C)O,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-5.27,0.012,"[-5.27, -5.27, -5.288, -5.2625, -5.2893, -5.257]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39284)', 'CompSol Binary (entry number=39285)', 'CompSol Binary (entry number=39286)', 'CompSol Binary (entry number=39287)']",46.069,60.096,3,4
CCCO,CC(C)O,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-5.07,0.058,"[-5.01, -5.01, -5.1119, -5.1362]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=14682)', 'CompSol Binary (entry number=14683)']",60.096,60.096,4,4
CCCCCCCCO,CC(C)OC(=O)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3",-3.99,0.007,"[-4.0, -3.9856]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13410)']",130.231,102.133,9,7
CCCCCCCCO,CC(C)OC(C)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",-3.63,0.001,"[-3.63, -3.6312]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13310)']",130.231,102.177,9,7
CCCCCCCCO,CC(CCl)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3",-4.03,0.01,"[-4.04, -4.0201]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13243)']",130.231,112.987,9,5
CCCCCCCCO,CC(Cl)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H3",-3.29,0.001,"[-3.29, -3.2916]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13206)']",130.231,98.96,9,4
CO,CC1=CC=CC=C1,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.35,0.03,"[-4.35, -4.35, -4.3672, -4.2912, -4.3707, -4.393, -4.3281]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47574)', 'CompSol Binary (entry number=47584)', 'CompSol Binary (entry number=47587)', 'CompSol Binary (entry number=47590)', 'CompSol Binary (entry number=47591)']",32.042,92.141,2,7
CC(=O)C,CC1=CC=CC=C1,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.97,0.027,"[-4.98, -4.98, -5.0051, -4.9314]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25967)', 'CompSol Binary (entry number=25968)']",58.08,92.141,4,7
CCCCCCCO,CC1CCCC1,"InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",-3.51,0.001,"[-3.51, -3.51, -3.5069]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=10486)']",116.204,84.162,8,6
CCCCCCCO,CCC,"InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.22,0.043,"[-1.19, -1.19, -1.2805]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=10488)']",116.204,44.097,8,3
CO,CCC(=O)C,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.55,0.023,"[-4.56, -4.56, -4.5718, -4.5658, -4.5577, -4.5011, -4.5328, -4.5727]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=46684)', 'CompSol Binary (entry number=46685)', 'CompSol Binary (entry number=46686)', 'CompSol Binary (entry number=46698)', 'CompSol Binary (entry number=46703)', 'CompSol Binary (entry number=46710)']",32.042,72.107,2,5
CC(=O)C,CCC(=O)C,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.68,0.021,"[-4.67, -4.67, -4.6521, -4.7104]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25546)', 'CompSol Binary (entry number=25551)']",58.08,72.107,4,5
CCCCCCCCO,CCC(=O)OCC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3",-4.3,0.001,"[-4.3, -4.2988]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13644)']",130.231,102.133,9,7
CCCCCCCCO,CCC(C)O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",-5.15,0.035,"[-5.18, -5.1106]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13321)']",130.231,74.123,9,5
CO,CCC1=CC=CC=C1,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-4.86,0.023,"[-4.88, -4.88, -4.8241, -4.8547]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47460)', 'CompSol Binary (entry number=47461)']",32.042,106.168,2,8
CCO,CCC1=CC=CC=C1,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-4.83,0.067,"[-4.93, -4.79, -4.784]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39692)']",46.069,106.168,3,8
CCC(=O)C,CCC1=CC=CC=C1,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.62,0.032,"[-5.65, -5.65, -5.6129, -5.572]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=20113)', 'CompSol Binary (entry number=20119)']",72.107,106.168,5,8
CO,CCC1CCCCC1,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.05,0.015,"[-4.04, -4.04, -4.0753, -4.0394]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47462)', 'CompSol Binary (entry number=47463)']",32.042,112.216,2,8
CCO,CCC1CCCCC1,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.47,0.028,"[-4.46, -4.46, -4.5294, -4.4544, -4.4514, -4.4544]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39704)', 'CompSol Binary (entry number=39705)', 'CompSol Binary (entry number=39706)', 'CompSol Binary (entry number=39710)']",46.069,112.216,3,8
CCCO,CCC1CCCCC1,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.55,0.082,"[-4.47, -4.47, -4.6255, -4.6429]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=14974)', 'CompSol Binary (entry number=14975)']",60.096,112.216,4,8
CCCCO,CCC1CCCCC1,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.69,0.014,"[-4.7, -4.7, -4.6932, -4.666]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=8940)', 'CompSol Binary (entry number=8941)']",74.123,112.216,5,8
CC(=O)OCC,CCC1CCCCC1,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.83,0.004,"[-4.83, -4.83, -4.8324, -4.821]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30367)', 'CompSol Binary (entry number=30368)']",88.106,112.216,6,8
CC(=O)OC,CCC1CCCCC1,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.62,0.001,"[-4.62, -4.62, -4.6215]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30865)']",74.079,112.216,5,8
CC(=O)OCCCC,CCC1CCCCC1,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.99,0.002,"[-4.99, -4.99, -4.9863]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=29875)']",116.16,112.216,8,8
CC(=O)C,CCC1CCCCC1,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.54,0.016,"[-4.53, -4.53, -4.5682, -4.5315]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25829)', 'CompSol Binary (entry number=25830)']",58.08,112.216,4,8
CCC(=O)C,CCC1CCCCC1,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.81,0.01,"[-4.82, -4.82, -4.7964, -4.8098, -4.799]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=20125)', 'CompSol Binary (entry number=20129)', 'CompSol Binary (entry number=20130)']",72.107,112.216,5,8
CC(=O)OC,CCC1CO1,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3",-4.16,0.013,"[-4.15, -4.15, -4.175, -4.1714, -4.1636, -4.1372]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30866)', 'CompSol Binary (entry number=30867)', 'CompSol Binary (entry number=30868)', 'CompSol Binary (entry number=30869)']",74.079,72.107,5,5
CCCCCCCO,CCCC,"InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.96,0.013,"[-1.95, -1.95, -1.978]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=10480)']",116.204,58.124,8,4
CCCCCCCCO,CCCC(=O)OCC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3",-4.86,0.005,"[-4.86, -4.8694]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13444)']",130.231,116.16,9,8
CO,CCCC(C)C,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.68,0.017,"[-2.67, -2.67, -2.7109, -2.6717]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=46879)', 'CompSol Binary (entry number=46880)']",32.042,86.178,2,6
CCO,CCCC(C)C,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.97,0.03,"[-2.95, -2.95, -2.9568, -3.021]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39277)', 'CompSol Binary (entry number=39278)']",46.069,86.178,3,6
CCCO,CCCC(C)C,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.01,0.084,"[-2.93, -2.93, -3.1127, -3.0811]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=14670)', 'CompSol Binary (entry number=14671)']",60.096,86.178,4,6
CCCCO,CCCC(C)C,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.12,0.005,"[-3.12, -3.12, -3.1088, -3.1129]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=8624)', 'CompSol Binary (entry number=8625)']",74.123,86.178,5,6
CC(=O)OCC,CCCC(C)C,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.29,0.003,"[-3.29, -3.29, -3.2873, -3.2943]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30181)', 'CompSol Binary (entry number=30182)']",88.106,86.178,6,6
CC(=O)OC,CCCC(C)C,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.14,0.001,"[-3.14, -3.14, -3.1377]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30752)']",74.079,86.178,5,6
CC(=O)OCCCC,CCCC(C)C,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.4,0.001,"[-3.4, -3.4, -3.4031]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=29800)']",116.16,86.178,8,6
CC(=O)C,CCCC(C)C,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.08,0.039,"[-3.06, -3.06, -3.1475, -3.0535]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25561)', 'CompSol Binary (entry number=25562)']",58.08,86.178,4,6
CCC(=O)C,CCCC(C)C,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.27,0.019,"[-3.26, -3.26, -3.2577, -3.3033]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=19862)', 'CompSol Binary (entry number=19863)']",72.107,86.178,5,6
CO,CCCC1=CC=CC=C1,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",-5.31,0.019,"[-5.33, -5.33, -5.2948, -5.288]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47687)', 'CompSol Binary (entry number=47688)']",32.042,120.195,2,9
CCCCCCCCO,CCCC1=CC=CC=C1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",-5.58,0.001,"[-5.58, -5.5787]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13645)']",130.231,120.195,9,9
CO,CCCCC,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.29,0.035,"[-2.26, -2.26, -2.2673, -2.351, -2.301]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47656)', 'CompSol Binary (entry number=47659)', 'CompSol Binary (entry number=47660)']",32.042,72.151,2,5
CCO,CCCCC,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.51,0.071,"[-2.43, -2.43, -2.594, -2.6047, -2.4763, -2.5077]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=40012)', 'CompSol Binary (entry number=40015)', 'CompSol Binary (entry number=40016)', 'CompSol Binary (entry number=40017)']",46.069,72.151,3,5
CCCO,CCCCC,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.58,0.11,"[-2.47, -2.47, -2.6959, -2.6824]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=15115)', 'CompSol Binary (entry number=15116)']",60.096,72.151,4,5
CCCCO,CCCCC,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.7,0.011,"[-2.7, -2.7, -2.7157, -2.6845, -2.7113]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=9149)', 'CompSol Binary (entry number=9150)', 'CompSol Binary (entry number=9151)']",74.123,72.151,5,5
CCCCCCCO,CCCCC,"InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.66,0.002,"[-2.66, -2.66, -2.6566]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=10487)']",116.204,72.151,8,5
CCCCOCCCC,CCCCC,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.19,0.018,"[-3.18, -3.18, -3.2187]","['Abraham Paper (A12)', 'Abraham Paper (A9)', 'CompSol Binary (entry number=1722)']",130.231,72.151,9,5
CC(=O)OCC,CCCCC,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.85,0.005,"[-2.85, -2.85, -2.8373, -2.8465]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30557)', 'CompSol Binary (entry number=30558)']",88.106,72.151,6,5
CC(=O)OC,CCCCC,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.66,0.065,"[-2.68, -2.69, -2.5512, -2.7206]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30913)', 'CompSol Binary (entry number=30914)']",74.079,72.151,5,5
CC(=O)OCCCC,CCCCC,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.94,0.005,"[-2.94, -2.93, -2.9395]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=29908)']",116.16,72.151,8,5
CC(=O)C,CCCCC,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.73,0.036,"[-2.7, -2.7, -2.7792, -2.7011, -2.7657]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=26039)', 'CompSol Binary (entry number=26042)', 'CompSol Binary (entry number=26047)']",58.08,72.151,4,5
CCC(=O)C,CCCCC,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.82,0.03,"[-2.82, -2.82, -2.8773, -2.8308, -2.8428, -2.7854, -2.787]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=20275)', 'CompSol Binary (entry number=20284)', 'CompSol Binary (entry number=20285)', 'CompSol Binary (entry number=20286)', 'CompSol Binary (entry number=20289)']",72.107,72.151,5,5
CCCCCCCCO,CCCCC#N,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3",-4.89,0.021,"[-4.91, -4.8685]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13634)']",130.231,83.134,9,6
CO,CCCCC1=CC=CC=C1,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",-5.81,0.03,"[-5.84, -5.84, -5.7847, -5.7775]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47225)', 'CompSol Binary (entry number=47226)']",32.042,134.222,2,10
CCO,CCCCC1=CC=CC=C1,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",-5.72,0.013,"[-5.73, -5.73, -5.7023]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39568)']",46.069,134.222,3,10
CO,CCCCCC,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.82,0.026,"[-2.8, -2.8, -2.7939, -2.8641, -2.8187]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47503)', 'CompSol Binary (entry number=47510)', 'CompSol Binary (entry number=47513)']",32.042,86.178,2,6
CCO,CCCCCC,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.1,0.04,"[-3.06, -3.06, -3.0923, -3.171, -3.1307, -3.1082, -3.0567]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39791)', 'CompSol Binary (entry number=39794)', 'CompSol Binary (entry number=39800)', 'CompSol Binary (entry number=39801)', 'CompSol Binary (entry number=39802)']",46.069,86.178,3,6
CCCO,CCCCCC,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.16,0.098,"[-3.11, -3.11, -3.2522, -3.0356, -3.2967]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=15003)', 'CompSol Binary (entry number=15004)', 'CompSol Binary (entry number=15008)']",60.096,86.178,4,6
CCCCO,CCCCCC,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.32,0.032,"[-3.33, -3.33, -3.3687, -3.2933, -3.2783]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=8995)', 'CompSol Binary (entry number=9007)', 'CompSol Binary (entry number=9008)']",74.123,86.178,5,6
CCCCCCCO,CCCCCC,"InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.33,0.003,"[-3.33, -3.33, -3.3366]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=10485)']",116.204,86.178,8,6
CCCCOCCCC,CCCCCC,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.87,0.022,"[-3.85, -3.86, -3.9011]","['Abraham Paper (A12)', 'Abraham Paper (A9)', 'CompSol Binary (entry number=1694)']",130.231,86.178,9,6
CC(=O)OCC,CCCCCC,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.46,0.001,"[-3.46, -3.46, -3.4612, -3.4618]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30386)', 'CompSol Binary (entry number=30387)']",88.106,86.178,6,6
CC(=O)OC,CCCCCC,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.3,0.001,"[-3.3, -3.3, -3.2978]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30881)']",74.079,86.178,5,6
CC(=O)OCCCC,CCCCCC,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.59,0.002,"[-3.59, -3.59, -3.5865]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=29880)']",116.16,86.178,8,6
COCCO,CCCCCC,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.7,0.011,"[-2.68, -2.7081, -2.697, -2.7073]","['Abraham Paper (A12)', 'CompSol Binary (entry number=22134)', 'CompSol Binary (entry number=22137)', 'CompSol Binary (entry number=22138)']",76.095,86.178,5,6
CC(=O)C,CCCCCC,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.26,0.035,"[-3.23, -3.23, -3.226, -3.3227, -3.2716, -3.2825]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25864)', 'CompSol Binary (entry number=25865)', 'CompSol Binary (entry number=25879)', 'CompSol Binary (entry number=25886)']",58.08,86.178,4,6
CCC(=O)C,CCCCCC,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.44,0.022,"[-3.44, -3.44, -3.4093, -3.4522, -3.439, -3.4827]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=20170)', 'CompSol Binary (entry number=20172)', 'CompSol Binary (entry number=20175)', 'CompSol Binary (entry number=20176)']",72.107,86.178,5,6
CCCCCCCCO,CCCCCC#N,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3",-5.54,0.029,"[-5.57, -5.5122]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13564)']",130.231,97.161,9,7
CO,CCCCCCC,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.39,0.024,"[-3.41, -3.41, -3.3886, -3.3519]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47483)', 'CompSol Binary (entry number=47486)']",32.042,100.205,2,7
CCO,CCCCCCC,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.7,0.046,"[-3.7, -3.7, -3.7491, -3.7203, -3.7055, -3.6004]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39738)', 'CompSol Binary (entry number=39747)', 'CompSol Binary (entry number=39763)', 'CompSol Binary (entry number=39766)']",46.069,100.205,3,7
CCCO,CCCCCCC,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.83,0.071,"[-3.74, -3.74, -3.8707, -3.8944, -3.888]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=14995)', 'CompSol Binary (entry number=14996)', 'CompSol Binary (entry number=14997)']",60.096,100.205,4,7
CCCCO,CCCCCCC,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.95,0.043,"[-3.93, -3.93, -3.9984, -3.9276, -3.8838, -4.0052]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=8984)', 'CompSol Binary (entry number=8985)', 'CompSol Binary (entry number=8986)', 'CompSol Binary (entry number=8988)']",74.123,100.205,5,7
CCCCOCCCC,CCCCCCC,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.57,0.038,"[-4.61, -4.52, -4.5891]","['Abraham Paper (A12)', 'Abraham Paper (A9)', 'CompSol Binary (entry number=1692)']",130.231,100.205,9,7
CC(=O)OCC,CCCCCCC,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.09,0.029,"[-4.07, -4.07, -4.0892, -4.1409]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30373)', 'CompSol Binary (entry number=30374)']",88.106,100.205,6,7
CC(=O)OC,CCCCCCC,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.89,0.003,"[-3.89, -3.89, -3.8957]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30880)']",74.079,100.205,5,7
CC(=O)OCCCC,CCCCCCC,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.23,0.004,"[-4.23, -4.23, -4.2216]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=29879)']",116.16,100.205,8,7
CC(=O)C,CCCCCCC,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.84,0.024,"[-3.83, -3.83, -3.8225, -3.8411, -3.8891]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25845)', 'CompSol Binary (entry number=25852)', 'CompSol Binary (entry number=25855)']",58.08,100.205,4,7
CCC(=O)C,CCCCCCC,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.12,0.013,"[-4.13, -4.13, -4.1346, -4.0972, -4.1167, -4.1099]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=20147)', 'CompSol Binary (entry number=20148)', 'CompSol Binary (entry number=20153)', 'CompSol Binary (entry number=20156)']",72.107,100.205,5,7
CCCCCCCCO,CCCCCCC=C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-4.58,0.007,"[-4.57, -4.5843]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13287)']",130.231,112.216,9,8
CO,CCCCCCCC,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.86,0.036,"[-3.85, -3.85, -3.7983, -3.8909, -3.9126, -3.8636]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47626)', 'CompSol Binary (entry number=47627)', 'CompSol Binary (entry number=47633)', 'CompSol Binary (entry number=47634)']",32.042,114.232,2,8
CC(=O)OC,CCCCCCCC,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.49,0.002,"[-4.49, -4.49, -4.4861]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30912)']",74.079,114.232,5,8
CC(=O)OCCCC,CCCCCCCC,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.85,0.005,"[-4.85, -4.86, -4.8507]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=29907)']",116.16,114.232,8,8
CC(=O)C,CCCCCCCC,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.41,0.02,"[-4.41, -4.41, -4.4414, -4.4046, -4.4035, -4.4211, -4.3705]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=26004)', 'CompSol Binary (entry number=26005)', 'CompSol Binary (entry number=26010)', 'CompSol Binary (entry number=26015)', 'CompSol Binary (entry number=26016)']",58.08,114.232,4,8
CCCCCCCCO,CCCCCCCC=C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3",-5.21,0.013,"[-5.22, -5.1948]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13286)']",130.231,126.243,9,9
CO,CCCCCCCCC,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.4,0.013,"[-4.41, -4.41, -4.3796, -4.4091]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47622)', 'CompSol Binary (entry number=47623)']",32.042,128.259,2,9
CCO,CCCCCCCCC,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.84,0.035,"[-4.8, -4.8, -4.8713, -4.8689]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39988)', 'CompSol Binary (entry number=39989)']",46.069,128.259,3,9
CCCO,CCCCCCCCC,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.94,0.104,"[-4.84, -4.84, -5.0694, -5.0225]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=15089)', 'CompSol Binary (entry number=15090)']",60.096,128.259,4,9
CC(=O)OCC,CCCCCCCCC,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.32,0.009,"[-5.33, -5.33, -5.3075, -5.3227]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30539)', 'CompSol Binary (entry number=30540)']",88.106,128.259,6,9
CC(=O)OC,CCCCCCCCC,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.07,0.006,"[-5.08, -5.07, -5.0655]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30910)']",74.079,128.259,5,9
CC(=O)OCCCC,CCCCCCCCC,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.48,0.004,"[-5.49, -5.48, -5.4815]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=29906)']",116.16,128.259,8,9
CC(=O)C,CCCCCCCCC,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.99,0.007,"[-4.99, -4.99, -5.002, -4.9824]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=26002)', 'CompSol Binary (entry number=26003)']",58.08,128.259,4,9
CCC(=O)C,CCCCCCCCC,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.31,0.006,"[-5.32, -5.32, -5.3133, -5.3055]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=20249)', 'CompSol Binary (entry number=20250)']",72.107,128.259,5,9
CCO,CCCCCCCCCC,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",-5.35,0.0,"[-5.35, -5.35, -5.3494]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39658)']",46.069,142.286,3,10
CCC(=O)C,CCCCCCCCCC,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",-6.01,0.015,"[-6.03, -6.03, -6.0026, -5.9968]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=20080)', 'CompSol Binary (entry number=20083)']",72.107,142.286,5,10
CCO,CCCCCCCCCCCCCCCC,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",-8.9,0.082,"[-8.96, -8.96, -8.7854]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39771)']",46.069,226.448,3,16
CCCCCCCCO,CCCCCCOC(=O)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3",-6.26,0.006,"[-6.25, -6.2623]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13416)']",130.231,144.214,9,10
CCCCCCCCO,CCCCCl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",-3.71,0.003,"[-3.71, -3.7049]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13270)']",130.231,92.569,9,5
CO,CCCCCO,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",-6.84,0.161,"[-6.73, -6.73, -7.0711]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=46570)']",32.042,88.15,2,6
CCCCCCCCO,CCCCCOC(=O)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3",-5.61,0.006,"[-5.62, -5.609]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13418)']",130.231,130.187,9,9
CCCCCCCCO,CCCCCOCCCCC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C10H22O/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3",-6.46,0.094,"[-6.55, -6.3617]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13221)']",130.231,158.285,9,11
CO,CCCCO,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-6.31,0.124,"[-6.22, -6.22, -6.4827]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=46532)']",32.042,74.123,2,5
CCCCCCCCO,CCCCOCCCC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3",-5.33,0.018,"[-5.31, -5.3451]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13215)']",130.231,130.231,9,9
CO,CCCO,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-5.92,0.047,"[-5.95, -5.95, -5.8502]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=46594)']",32.042,60.096,2,4
CCO,CCCO,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-5.69,0.056,"[-5.73, -5.73, -5.6114]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39072)']",46.069,60.096,3,4
CCCCCCCCO,CCCOC=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3",-3.64,0.011,"[-3.63, -3.6527]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13534)']",130.231,88.106,9,6
CCCCCCCCO,CCCOCCC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3",-4.05,0.002,"[-4.05, -4.055]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13222)']",130.231,102.177,9,7
CO,CCI,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.58,0.012,"[-3.57, -3.57, -3.596]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47549)']",32.042,155.966,2,3
CCO,CCI,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.57,0.059,"[-3.53, -3.53, -3.6551]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39829)']",46.069,155.966,3,3
CCCO,CCI,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.55,0.079,"[-3.49, -3.49, -3.6582]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=15037)']",60.096,155.966,4,3
CCCCO,CCI,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.63,0.018,"[-3.62, -3.62, -3.6589]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=9034)']",74.123,155.966,5,3
CCOCC,CCI,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.78,0.005,"[-3.77, -3.7808]","['Abraham Paper (A12)', 'CompSol Binary (entry number=1800)']",74.123,155.966,5,3
CC(=O)C,CCI,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.0,0.024,"[-3.98, -3.98, -4.0318]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25894)']",58.08,155.966,4,3
CCC(=O)C,CCI,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.1,0.035,"[-4.07, -4.07, -4.1453]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=20177)']",72.107,155.966,5,3
CO,CCN(CC)CC,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-5.24,0.004,"[-5.24, -5.24, -5.2309]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47599)']",32.042,101.193,2,7
CCO,CCN(CC)CC,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.87,0.003,"[-4.87, -4.87, -4.8643]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39957)']",46.069,101.193,3,7
CCCO,CCN(CC)CC,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.82,0.069,"[-4.77, -4.77, -4.9166]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=15069)']",60.096,101.193,4,7
CCCCO,CCN(CC)CC,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.85,0.011,"[-4.86, -4.86, -4.8366]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=9105)']",74.123,101.193,5,7
CC(=O)OCC,CCN(CC)CC,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.23,0.052,"[-4.27, -4.27, -4.1597]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30444)']",88.106,101.193,6,7
CCC(=O)C,CCN(CC)CC,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.16,0.005,"[-4.16, -4.16, -4.1486]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=20235)']",72.107,101.193,5,7
CO,CCO,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-5.28,0.038,"[-5.31, -5.31, -5.2303]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47442)']",32.042,46.069,2,3
CC(=O)C,CCO,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.54,0.174,"[-4.42, -4.42, -4.789]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25808)']",58.08,46.069,4,3
CCO,CCOC(=O)C,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-4.06,0.001,"[-4.06, -4.06, -4.0579]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39427)']",46.069,88.106,3,6
CCOCC,CCOC(C)(C)C,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",-4.22,0.146,"[-4.43, -4.1304, -4.1105]","['Abraham Paper (A12)', 'CompSol Binary (entry number=1745)', 'CompSol Binary (entry number=1746)']",74.123,102.177,5,7
CCCCCCCCO,CCOC=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3",-2.98,0.006,"[-2.99, -2.9778]","['Abraham Paper (A12)', 'CompSol Binary (entry number=13532)']",130.231,74.079,9,5
CC(=O)C,CI,InChI=1/C3H6O/c1-3(2)4/h1-2H3,InChI=1/CH3I/c1-2/h1H3,-3.56,0.015,"[-3.55, -3.55, -3.5816]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25895)']",58.08,141.939,4,2
CC(=O)C,CO,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/CH4O/c1-2/h2H,1H3",-4.13,0.005,"[-4.13, -4.13, -4.1371, -4.1406]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25907)', 'CompSol Binary (entry number=25951)']",58.08,32.042,4,2
CCO,N,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/H3N/h1H3,-2.65,0.122,"[-2.74, -2.74, -2.4811]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39463)']",46.069,17.031,3,1
CO,N#N,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/N2/c1-2,1.09,0.015,"[1.1, 1.1, 1.0677]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47605)']",32.042,28.014,2,2
CCO,N#N,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/N2/c1-2,1.14,0.011,"[1.15, 1.15, 1.1536, 1.1263]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=39974)', 'CompSol Binary (entry number=39977)']",46.069,28.014,3,2
CCCO,N#N,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",InChI=1/N2/c1-2,1.2,0.002,"[1.2, 1.2, 1.2031, 1.2039, 1.2036]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=15078)', 'CompSol Binary (entry number=15079)', 'CompSol Binary (entry number=15080)']",60.096,28.014,4,2
CC(=O)C,N#N,InChI=1/C3H6O/c1-3(2)4/h1-2H3,InChI=1/N2/c1-2,1.01,0.007,"[1.02, 1.02, 1.014, 1.0155, 1.0011]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25993)', 'CompSol Binary (entry number=25994)', 'CompSol Binary (entry number=25996)']",58.08,28.014,4,2
CO,O,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/H2O/h1H2,-5.59,0.034,"[-5.55, -5.55, -5.5994, -5.6094, -5.5732, -5.6216, -5.6438, -5.6262, -5.5561]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=47787)', 'CompSol Binary (entry number=47796)', 'CompSol Binary (entry number=47803)', 'CompSol Binary (entry number=47827)', 'CompSol Binary (entry number=47828)', 'CompSol Binary (entry number=47829)', 'CompSol Binary (entry number=47903)']",32.042,18.015,2,1
CCO,O,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/H2O/h1H2,-5.05,0.07,"[-5.07, -5.07, -5.0466, -5.1385, -4.9239]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=40191)', 'CompSol Binary (entry number=40200)', 'CompSol Binary (entry number=40326)']",46.069,18.015,3,1
CC(=O)OCC,O=S=O,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",InChI=1/O2S/c1-3-2,-3.22,0.002,"[-3.22, -3.22, -3.2159]","['Abraham Paper (A12)', 'Abraham Paper (A3)', 'CompSol Binary (entry number=30580)']",88.106,64.065,6,3
CO,S(F)(F)(F)(F)(F)F,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/F6S/c1-7(2,3,4,5)6",0.26,0.042,"[0.29, 0.29, 0.2004]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=46399)']",32.042,146.055,2,7
CCO,S(F)(F)(F)(F)(F)F,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/F6S/c1-7(2,3,4,5)6",0.14,0.029,"[0.16, 0.16, 0.0984]","['Abraham Paper (A12)', 'Abraham Paper (A2)', 'CompSol Binary (entry number=38921)']",46.069,146.055,3,7
CC(=O)C,S(F)(F)(F)(F)(F)F,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/F6S/c1-7(2,3,4,5)6",-0.07,0.001,"[-0.07, -0.07, -0.073]","['Abraham Paper (A12)', 'Abraham Paper (A4)', 'CompSol Binary (entry number=25474)']",58.08,146.055,4,7
O,C1=CC=C2C(=C1)C=CC=C2N,InChI=1/H2O/h1H2,"InChI=1/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",-7.4,0.169,"[-7.28, -7.28, -7.6383]","['Abraham Paper (A16)', 'FreeSolv (entry number=391)', 'CompSol Binary (entry number=63091)']",18.015,143.189,1,11
O,CC(=O)N(C)C,InChI=1/H2O/h1H2,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,-8.15,0.189,"[-8.24, -8.24, -8.24, -8.24, -7.7672]","['Abraham Paper (A16)', 'Abraham Paper (A20)', 'Abraham Paper (A27)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=68138)']",18.015,87.122,1,6
CN1CCCC1=O,C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/CH4/h1H4,0.83,0.008,"[0.82, 0.82, 0.8254, 0.8398]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12245)', 'CompSol Binary (entry number=12246)']",99.133,16.043,7,1
C1COCCN1C=O,C,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2",InChI=1/CH4/h1H4,1.18,0.033,"[1.2, 1.2, 1.124, 1.1999]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28967)', 'CompSol Binary (entry number=28970)']",115.132,16.043,8,1
C(=O)N(C)C,C(=O)=O,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",InChI=1/CO2/c2-1-3,-0.95,0.002,"[-0.95, -0.95, -0.9465, -0.9505]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50726)', 'CompSol Binary (entry number=50734)']",73.095,44.009,5,3
CN1CCCC1=O,C(=O)=O,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/CO2/c2-1-3,-0.82,0.033,"[-0.86, -0.86, -0.8083, -0.8136, -0.8621, -0.7877, -0.7714, -0.7965, -0.7967]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11785)', 'CompSol Binary (entry number=11788)', 'CompSol Binary (entry number=11789)', 'CompSol Binary (entry number=11793)', 'CompSol Binary (entry number=11796)', 'CompSol Binary (entry number=11799)', 'CompSol Binary (entry number=11806)']",99.133,44.009,7,3
C1COCCN1C=O,C(=O)=O,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2",InChI=1/CO2/c2-1-3,-0.71,0.073,"[-0.75, -0.75, -0.7559, -0.7342, -0.5656]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28737)', 'CompSol Binary (entry number=28742)', 'CompSol Binary (entry number=28748)']",115.132,44.009,8,3
CN1CCCC1=O,C(=O)=S,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/COS/c2-1-3,-1.41,0.002,"[-1.41, -1.41, -1.4064]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11812)']",99.133,60.077,7,3
O,C(=S)=S,InChI=1/H2O/h1H2,InChI=1/CS2/c2-1-3,0.16,0.088,"[0.2, 0.2, 0.2, 0.2, 0.2, 0.2, 0.2, 0.1307, -0.0812]","['Abraham Paper (A20)', 'Abraham Paper (A26)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=66142)', 'CompSol Binary (entry number=66156)']",18.015,76.145,1,3
O,C(C(F)(F)F)(F)Cl,InChI=1/H2O/h1H2,"InChI=1/C2HClF4/c3-1(4)2(5,6)7/h1H",0.79,0.01,"[0.78, 0.78, 0.78, 0.78, 0.8062]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=63713)']",18.015,136.475,1,7
O,C(C(F)(F)F)F,InChI=1/H2O/h1H2,"InChI=1/C2H2F4/c3-1-2(4,5)6/h1H2",0.56,0.009,"[0.56, 0.56, 0.56, 0.56, 0.5365]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=61925)']",18.015,102.03,1,6
O,C(CCl)Cl,InChI=1/H2O/h1H2,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-1.79,0.039,"[-1.79, -1.79, -1.79, -1.73, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.79, -1.9247, -1.7648, -1.7774, -1.786]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A8)', 'Abraham Paper (A9)', 'FreeSolv (entry number=303)', 'CompSol Binary (entry number=62338)', 'CompSol Binary (entry number=62343)', 'CompSol Binary (entry number=62350)', 'CompSol Binary (entry number=62351)']",18.015,98.96,1,4
NC=O,C(Cl)(Cl)(Cl)Cl,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2","InChI=1/CCl4/c2-1(3,4)5",-2.16,0.011,"[-2.17, -2.17, -2.1583, -2.142]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41255)', 'CompSol Binary (entry number=41256)']",45.041,153.823,3,5
NC=O,C(Cl)(Cl)Cl,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",InChI=1/CHCl3/c2-1(3)4/h1H,-2.91,0.005,"[-2.91, -2.91, -2.8999, -2.9133]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41259)', 'CompSol Binary (entry number=41260)']",45.041,119.378,3,4
NC=O,C(Cl)Cl,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",InChI=1/CH2Cl2/c2-1-3/h1H2,-2.66,0.008,"[-2.67, -2.67, -2.6532]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41229)']",45.041,84.933,3,3
O,C(F)(F)(F)Cl,InChI=1/H2O/h1H2,"InChI=1/CClF3/c2-1(3,4)5",2.31,0.039,"[2.28, 2.28, 2.28, 2.28, 2.3752, 2.3131, 2.3617]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=66317)', 'CompSol Binary (entry number=66318)', 'CompSol Binary (entry number=66319)']",18.015,104.458,1,5
O,C(F)(F)F,InChI=1/H2O/h1H2,InChI=1/CHF3/c2-1(3)4/h1H,0.7,0.0,"[0.7, 0.7, 0.7, 0.7, 0.6994]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=69138)']",18.015,70.013,1,4
O,C(F)F,InChI=1/H2O/h1H2,InChI=1/CH2F2/c2-1-3/h1H2,-0.33,0.005,"[-0.33, -0.33, -0.33, -0.33, -0.3167]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=66526)']",18.015,52.023,1,3
CN1CCCC1=O,C[N+](=O)[O-],"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.53,0.04,"[-5.5, -5.5, -5.5077, -5.5942]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12340)', 'CompSol Binary (entry number=12341)']",99.133,61.04,7,4
NC=O,C[N+](=O)[O-],"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.73,0.03,"[-4.75, -4.75, -4.6869]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41249)']",45.041,61.04,3,4
C(=O)N(C)C,C=C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",InChI=1/C2H4/c1-2/h1-2H2,-0.45,0.001,"[-0.45, -0.45, -0.448]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50839)']",73.095,28.054,5,2
CC(=O)N(C)C,C=C,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,InChI=1/C2H4/c1-2/h1-2H2,-0.45,0.001,"[-0.45, -0.45, -0.4516]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50275)']",87.122,28.054,6,2
CN1CCCC1=O,C=C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/C2H4/c1-2/h1-2H2,-0.4,0.013,"[-0.4, -0.4, -0.4136, -0.378]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12033)', 'CompSol Binary (entry number=12034)']",99.133,28.054,7,2
CNC=O,C=C,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H",InChI=1/C2H4/c1-2/h1-2H2,-0.2,0.001,"[-0.2, -0.2, -0.1988]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=52482)']",59.068,28.054,4,2
C(=O)N(C)C,C=CC#C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C4H4/c1-3-4-2/h1,4H,2H2",-3.28,0.044,"[-3.31, -3.31, -3.2161]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50459)']",73.095,52.076,5,4
CN1CCCC1=O,C=CC=C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-2.36,0.003,"[-2.36, -2.36, -2.3534, -2.3621]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11282)', 'CompSol Binary (entry number=11284)']",99.133,54.092,7,4
O,C=CCCC=C,InChI=1/H2O/h1H2,"InChI=1/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2",0.97,0.128,"[1.05, 0.72, 1.05, 1.01, 1.0442]","['Abraham Paper (A20)', 'Abraham Paper (A27)', 'Abraham Paper (A5)', 'FreeSolv (entry number=107)', 'CompSol Binary (entry number=62674)']",18.015,82.146,1,6
CC(=O)N(C)C,C1=CC=CC=C1,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.29,0.17,"[-4.46, -4.46, -4.0925, -4.1546]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50231)', 'CompSol Binary (entry number=50241)']",87.122,78.114,6,6
CN1CCCC1=O,C1=CC=CC=C1,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.43,0.086,"[-4.35, -4.35, -4.5125, -4.4836, -4.4045, -4.495, -4.5008, -4.3526, -4.4454, -4.5008, -4.5125, -4.5125, -4.2341]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11698)', 'CompSol Binary (entry number=11702)', 'CompSol Binary (entry number=11705)', 'CompSol Binary (entry number=11716)', 'CompSol Binary (entry number=11717)', 'CompSol Binary (entry number=11730)', 'CompSol Binary (entry number=11739)', 'CompSol Binary (entry number=11743)', 'CompSol Binary (entry number=11754)', 'CompSol Binary (entry number=11760)', 'CompSol Binary (entry number=11768)']",99.133,78.114,7,6
C1COCCN1C=O,C1=CC=CC=C1,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.02,0.049,"[-4.02, -4.02, -4.0787, -3.9413]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28700)', 'CompSol Binary (entry number=28711)']",115.132,78.114,8,6
NC=O,C1=CC=CC=C1,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-2.69,0.004,"[-2.69, -2.69, -2.6978, -2.6868, -2.6955]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41222)', 'CompSol Binary (entry number=41223)', 'CompSol Binary (entry number=41224)']",45.041,78.114,3,6
O,C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2,InChI=1/H2O/h1H2,InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H,-4.77,0.072,"[-4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.77, -4.52, -5.0462]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A25)', 'Abraham Paper (A25)', 'Abraham Paper (A26)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'Abraham Paper (A9)', 'FreeSolv (entry number=599)', 'CompSol Binary (entry number=68829)']",18.015,202.256,1,16
O,C1CCC=CCC1,InChI=1/H2O/h1H2,"InChI=1/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2",0.7,0.15,"[0.78, 0.78, 0.78, 0.78, 0.4038]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=66341)']",18.015,96.173,1,7
CN1CCCC1=O,C1CCCCC1,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.18,0.101,"[-3.25, -3.25, -3.0276, -3.1601, -3.2054, -3.2987, -3.1862, -2.9545, -3.2394, -3.226, -3.0732, -3.2546]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11868)', 'CompSol Binary (entry number=11876)', 'CompSol Binary (entry number=11878)', 'CompSol Binary (entry number=11879)', 'CompSol Binary (entry number=11884)', 'CompSol Binary (entry number=11893)', 'CompSol Binary (entry number=11899)', 'CompSol Binary (entry number=11904)', 'CompSol Binary (entry number=11911)', 'CompSol Binary (entry number=11918)']",99.133,84.162,7,6
C1COCCN1C=O,C1CCCCC1,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.65,0.058,"[-2.7, -2.7, -2.6722, -2.6157, -2.5488]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28765)', 'CompSol Binary (entry number=28790)', 'CompSol Binary (entry number=28801)']",115.132,84.162,8,6
CNC=O,C1CCCCC1,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.93,0.023,"[-2.91, -2.91, -2.919, -2.966]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=52463)', 'CompSol Binary (entry number=52468)']",59.068,84.162,4,6
NC=O,C1CCCCC1,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-1.36,0.009,"[-1.35, -1.35, -1.3688]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41228)']",45.041,84.162,3,6
C(=O)N(C)C,C1CCCCCC1,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2,-3.79,0.001,"[-3.79, -3.79, -3.7914]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50740)']",73.095,98.189,5,7
C(=O)N(C)C,C1CCCCCCC1,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",InChI=1/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2,-4.39,0.001,"[-4.39, -4.39, -4.3918]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50803)']",73.095,112.216,5,8
O,C1CCCCCCC1,InChI=1/H2O/h1H2,InChI=1/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2,0.91,0.082,"[0.86, 0.86, 0.8682, 1.0509]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=66414)', 'CompSol Binary (entry number=66417)']",18.015,112.216,1,8
NC=O,C1CCOC1,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-3.69,0.023,"[-3.67, -3.67, -3.7098, -3.7207]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41257)', 'CompSol Binary (entry number=41258)']",45.041,72.107,3,5
CN1CCCC1=O,C1COCCO1,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.97,0.018,"[-4.99, -4.99, -4.9732, -4.9428, -4.9627]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11309)', 'CompSol Binary (entry number=11310)', 'CompSol Binary (entry number=11311)']",99.133,88.106,7,6
CN1CCCC1=O,CC,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/C2H6/c1-2/h1-2H3,-0.26,0.065,"[-0.31, -0.31, -0.3143, -0.1781, -0.1781]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12013)', 'CompSol Binary (entry number=12015)', 'CompSol Binary (entry number=12020)']",99.133,30.07,7,2
C1COCCN1C=O,CC,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2",InChI=1/C2H6/c1-2/h1-2H3,0.17,0.031,"[0.19, 0.19, 0.1968, 0.1216]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28846)', 'CompSol Binary (entry number=28852)']",115.132,30.07,8,2
CN1CCCC1=O,CC(=C)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",-1.8,0.001,"[-1.8, -1.8, -1.7975]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11566)']",99.133,56.108,7,4
C(=O)N(C)C,CC(=C)C(=C)C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3",-3.53,0.003,"[-3.53, -3.53, -3.5233]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50582)']",73.095,82.146,5,6
O,CC(=C)C=C,InChI=1/H2O/h1H2,"InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",0.68,0.0,"[0.68, 0.68, 0.68, 0.68, 0.68, 0.68, 0.68, 0.68, 0.68, 0.68, 0.68, 0.68, 0.68, 0.68, 0.68, 0.68, 0.68, 0.6801]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A26)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=150)', 'CompSol Binary (entry number=63978)']",18.015,68.119,1,5
CN1CCCC1=O,CC(=C)C=C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.89,0.046,"[-2.86, -2.86, -2.958]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11546)']",99.133,68.119,7,5
C(=O)N(C)C,CC(=O)C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-4.02,0.0,"[-4.02, -4.02, -4.0194]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50629)']",73.095,58.08,5,4
CC(=O)N(C)C,CC(=O)C,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.95,0.013,"[-3.94, -3.94, -3.9683]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50201)']",87.122,58.08,6,4
CN1CCCC1=O,CC(=O)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.94,0.048,"[-3.97, -3.97, -3.8682]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11640)']",99.133,58.08,7,4
C1COCCN1C=O,CC(=O)C,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.66,0.057,"[-3.7, -3.7, -3.5795]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28654)']",115.132,58.08,8,4
NC=O,CC(=O)C,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.77,0.048,"[-3.72, -3.72, -3.8081, -3.8228]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41209)', 'CompSol Binary (entry number=41210)']",45.041,58.08,3,4
C(=O)N(C)C,CC(=O)OC,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.9,0.0,"[-3.9, -3.9, -3.9009]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50653)']",73.095,74.079,5,5
CC(=O)N(C)C,CC(=O)OC,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.82,0.068,"[-3.77, -3.77, -3.9146]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50220)']",87.122,74.079,6,5
CN1CCCC1=O,CC(=O)OC,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.72,0.012,"[-3.71, -3.71, -3.7361]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11681)']",99.133,74.079,7,5
C1COCCN1C=O,CC(=O)OC,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.58,0.068,"[-3.63, -3.63, -3.4849]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28685)']",115.132,74.079,8,5
O,CC(=O)OC=C,InChI=1/H2O/h1H2,"InChI=1/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3",-2.67,0.113,"[-2.71, -2.71, -2.71, -2.71, -2.71, -2.71, -2.71, -2.71, -2.71, -2.71, -2.3184]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=65159)']",18.015,86.09,1,6
CN1CCCC1=O,CC(C)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-1.2,0.001,"[-1.2, -1.2, -1.2021]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11622)']",99.133,58.124,7,4
C(=O)N(C)C,CC(C)C(C)C(C)C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.53,0.015,"[-3.52, -3.52, -3.5129, -3.5518]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50579)', 'CompSol Binary (entry number=50580)']",73.095,114.232,5,8
O,CC(C)C(C)C(C)C,InChI=1/H2O/h1H2,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",2.57,0.065,"[2.56, 2.56, 2.56, 2.56, 2.56, 2.56, 2.56, 2.56, 2.56, 2.56, 2.56, 2.56, 2.56, 2.56, 2.56, 2.56, 2.56, 2.5451, 2.8516]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A26)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A6)', 'FreeSolv (entry number=272)', 'CompSol Binary (entry number=63477)', 'CompSol Binary (entry number=63478)']",18.015,114.232,1,8
CC(=O)N(C)C,CC(C)C(C)C(C)C,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.7,0.025,"[-3.68, -3.68, -3.6846, -3.7382]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50161)', 'CompSol Binary (entry number=50162)']",87.122,114.232,6,8
CN1CCCC1=O,CC(C)C(C)C(C)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.6,0.023,"[-3.59, -3.59, -3.6444, -3.5916]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11504)', 'CompSol Binary (entry number=11505)']",99.133,114.232,7,8
CNC=O,CC(C)C(C)C(C)C,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.19,0.029,"[-3.22, -3.22, -3.1513, -3.1838]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=52401)', 'CompSol Binary (entry number=52402)']",59.068,114.232,4,8
O,CC(C)C=C,InChI=1/H2O/h1H2,"InChI=1/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3",1.84,0.025,"[1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.83, 1.9347]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=3)', 'CompSol Binary (entry number=64676)']",18.015,70.135,1,5
C1COCCN1C=O,CC(C)CC(=O)C,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3",-4.62,0.015,"[-4.61, -4.61, -4.6427]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28673)']",115.132,100.161,8,7
CN1CCCC1=O,CC(C)CC(C)(C)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",-3.12,0.001,"[-3.12, -3.12, -3.1227]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11497)']",99.133,114.232,7,8
C(=O)N(C)C,CC(C)CC(C)C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.82,0.012,"[-2.81, -2.81, -2.813, -2.8378]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50585)', 'CompSol Binary (entry number=50586)']",73.095,100.205,5,7
CC(=O)N(C)C,CC(C)CC(C)C,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.97,0.021,"[-2.96, -2.96, -2.9589, -3.0077]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50163)', 'CompSol Binary (entry number=50164)']",87.122,100.205,6,7
CN1CCCC1=O,CC(C)CC(C)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.82,0.046,"[-2.78, -2.78, -2.8887, -2.844]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11511)', 'CompSol Binary (entry number=11514)']",99.133,100.205,7,7
CNC=O,CC(C)CC(C)C,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.49,0.008,"[-2.48, -2.48, -2.4987, -2.4831]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=52403)', 'CompSol Binary (entry number=52404)']",59.068,100.205,4,7
C(=O)N(C)C,CC(C)CCC(C)C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.35,0.018,"[-3.34, -3.34, -3.3412, -3.383]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50587)', 'CompSol Binary (entry number=50588)']",73.095,114.232,5,8
O,CC(C)CCC(C)C,InChI=1/H2O/h1H2,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",2.78,0.062,"[2.76, 2.76, 2.76, 2.76, 2.76, 2.76, 2.76, 2.76, 2.76, 2.76, 2.76, 2.76, 2.76, 2.76, 2.76, 2.76, 3.0247]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A26)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A6)', 'CompSol Binary (entry number=63561)']",18.015,114.232,1,8
CC(=O)N(C)C,CC(C)CCC(C)C,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.54,0.026,"[-3.52, -3.52, -3.5803, -3.521]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50165)', 'CompSol Binary (entry number=50166)']",87.122,114.232,6,8
CN1CCCC1=O,CC(C)CCC(C)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.42,0.023,"[-3.41, -3.41, -3.4072, -3.4625]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11515)', 'CompSol Binary (entry number=11516)']",99.133,114.232,7,8
CNC=O,CC(C)CCC(C)C,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-2.97,0.014,"[-2.96, -2.96, -2.993, -2.9598]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=52405)', 'CompSol Binary (entry number=52406)']",59.068,114.232,4,8
CN1CCCC1=O,CC(C)O,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-5.12,0.037,"[-5.09, -5.09, -5.1682]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11626)']",99.133,60.096,7,4
C1COCCN1C=O,CC(C)O,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-4.53,0.005,"[-4.53, -4.53, -4.5194]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28648)']",115.132,60.096,8,4
O,CC(F)(F)Cl,InChI=1/H2O/h1H2,"InChI=1/C2H3ClF2/c1-2(3,4)5/h1H3",0.61,0.008,"[0.61, 0.61, 0.61, 0.61, 0.629]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=62804)']",18.015,100.495,1,5
C(=O)N(C)C,CC#C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C3H4/c1-3-2/h1H,2H3",-2.49,0.012,"[-2.5, -2.5, -2.4743]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50566)']",73.095,40.065,5,3
CN1CCCC1=O,CC=C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.24,0.002,"[-1.24, -1.24, -1.2445]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11489)']",99.133,42.081,7,3
CN1CCCC1=O,CC=C(C)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.51,0.044,"[-2.48, -2.48, -2.5726]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11568)']",99.133,70.135,7,5
CN1CCCC1=O,CC1=CC=CC=C1,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.95,0.125,"[-5.07, -5.07, -4.7648, -5.0639, -5.0684, -4.9095, -4.7703, -4.9081]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12271)', 'CompSol Binary (entry number=12285)', 'CompSol Binary (entry number=12286)', 'CompSol Binary (entry number=12291)', 'CompSol Binary (entry number=12300)', 'CompSol Binary (entry number=12307)']",99.133,92.141,7,7
C1COCCN1C=O,CC1=CC=CC=C1,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.48,0.038,"[-4.52, -4.52, -4.4309, -4.4652]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28998)', 'CompSol Binary (entry number=29008)']",115.132,92.141,8,7
NC=O,CC1=CC=CC=C1,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-3.02,0.083,"[-3.0, -3.0, -3.147, -2.9165]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41245)', 'CompSol Binary (entry number=41247)']",45.041,92.141,3,7
C(=O)N(C)C,CC1CCCC1,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",-3.0,0.011,"[-3.01, -3.01, -2.9872]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=51043)']",73.095,84.162,5,6
O,CC1CCCC1,InChI=1/H2O/h1H2,"InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",1.6,0.004,"[1.6, 1.6, 1.6, 1.6, 1.6, 1.6, 1.6, 1.6, 1.6, 1.6, 1.59, 1.5916, 1.6041, 1.6]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=235)', 'CompSol Binary (entry number=68081)', 'CompSol Binary (entry number=68082)', 'CompSol Binary (entry number=68084)']",18.015,84.162,1,6
CN1CCCC1=O,CC1CCCC1,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",-2.99,0.003,"[-2.99, -2.99, -2.9841]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12337)']",99.133,84.162,7,6
C(=O)N(C)C,CC1CCCCC1,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-3.52,0.027,"[-3.51, -3.51, -3.5039, -3.5706]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=51017)', 'CompSol Binary (entry number=51034)']",73.095,98.189,5,7
CN1CCCC1=O,CC1CCCCC1,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-3.59,0.002,"[-3.59, -3.59, -3.5942]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12320)']",99.133,98.189,7,7
C1COCCN1C=O,CC1CCCCC1,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-2.94,0.015,"[-2.95, -2.95, -2.9179]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=29025)']",115.132,98.189,8,7
C(=O)N(C)C,CCC,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-0.88,0.036,"[-0.93, -0.93, -0.8557, -0.84, -0.8755, -0.8599]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=51115)', 'CompSol Binary (entry number=51116)', 'CompSol Binary (entry number=51117)', 'CompSol Binary (entry number=51118)']",73.095,44.097,5,3
CN1CCCC1=O,CCC,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-0.89,0.004,"[-0.89, -0.89, -0.8815]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12452)']",99.133,44.097,7,3
CN1CCCC1=O,CCC(=O)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.41,0.016,"[-4.43, -4.43, -4.3958, -4.4102, -4.3937]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11517)', 'CompSol Binary (entry number=11528)', 'CompSol Binary (entry number=11529)']",99.133,72.107,7,5
C1COCCN1C=O,CCC(=O)C,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.11,0.039,"[-4.12, -4.12, -4.0514, -4.1607]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28607)', 'CompSol Binary (entry number=28618)']",115.132,72.107,8,5
NC=O,CCC(=O)C,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.98,0.019,"[-3.96, -3.96, -3.9915, -4.0035, -3.9985]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41201)', 'CompSol Binary (entry number=41202)', 'CompSol Binary (entry number=41203)']",45.041,72.107,3,5
O,CCC(=O)OCC,InChI=1/H2O/h1H2,"InChI=1/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3",-2.7,0.035,"[-2.69, -2.69, -2.69, -2.69, -2.68, -2.7811]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=39)', 'CompSol Binary (entry number=68783)']",18.015,102.133,1,7
O,CCC(C)(C)C,InChI=1/H2O/h1H2,"InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H3",2.51,0.035,"[2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.51, 2.5207, 2.4506, 2.6037]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A27)', 'Abraham Paper (A27)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=602)', 'CompSol Binary (entry number=63423)', 'CompSol Binary (entry number=63424)', 'CompSol Binary (entry number=63425)']",18.015,86.178,1,6
O,CCC(C)C,InChI=1/H2O/h1H2,"InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",2.39,0.006,"[2.39, 2.39, 2.39, 2.39, 2.39, 2.39, 2.39, 2.39, 2.39, 2.39, 2.39, 2.39, 2.39, 2.39, 2.39, 2.39, 2.38, 2.3842, 2.3813, 2.3837, 2.3623]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A27)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=592)', 'CompSol Binary (entry number=64139)', 'CompSol Binary (entry number=64140)', 'CompSol Binary (entry number=64141)', 'CompSol Binary (entry number=64142)']",18.015,72.151,1,5
C(=O)N(C)C,CCC=C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-1.78,0.013,"[-1.77, -1.77, -1.7971]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50477)']",73.095,56.108,5,4
C(=O)N(C)C,CCC1CCCCC1,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.06,0.011,"[-4.05, -4.05, -4.0468, -4.0661, -4.0737]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50852)', 'CompSol Binary (entry number=50854)', 'CompSol Binary (entry number=50860)']",73.095,112.216,5,8
O,CCC1CCCCC1,InChI=1/H2O/h1H2,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",2.14,0.081,"[2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 2.16, 1.7735]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A25)', 'Abraham Paper (A26)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A6)', 'CompSol Binary (entry number=66952)']",18.015,112.216,1,8
CC(=O)N(C)C,CCC1CCCCC1,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.21,0.021,"[-4.2, -4.2, -4.2493, -4.2054]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50282)', 'CompSol Binary (entry number=50283)']",87.122,112.216,6,8
CN1CCCC1=O,CCC1CCCCC1,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.2,0.016,"[-4.19, -4.19, -4.224, -4.1812]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12050)', 'CompSol Binary (entry number=12051)']",99.133,112.216,7,8
CNC=O,CCC1CCCCC1,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.73,0.013,"[-3.72, -3.72, -3.7505, -3.7233]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=52487)', 'CompSol Binary (entry number=52488)']",59.068,112.216,4,8
CN1CCCC1=O,CCCC,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.56,0.003,"[-1.56, -1.56, -1.5535]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11779)']",99.133,58.124,7,4
O,CCCC(=O)OCC,InChI=1/H2O/h1H2,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3",-2.52,0.045,"[-2.5, -2.5, -2.5, -2.5, -2.5, -2.49, -2.6258]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A25)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=251)', 'CompSol Binary (entry number=65952)']",18.015,116.16,1,8
O,CCCC(C)(C)C,InChI=1/H2O/h1H2,"InChI=1/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3",2.88,0.0,"[2.88, 2.88, 2.88, 2.88, 2.8801]","['Abraham Paper (A20)', 'Abraham Paper (A27)', 'Abraham Paper (A5)', 'FreeSolv (entry number=20)', 'CompSol Binary (entry number=63434)']",18.015,100.205,1,7
C(=O)N(C)C,CCCC(C)C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.52,0.012,"[-2.51, -2.51, -2.5197, -2.5391]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50625)', 'CompSol Binary (entry number=50626)']",73.095,86.178,5,6
CC(=O)N(C)C,CCCC(C)C,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.65,0.006,"[-2.65, -2.65, -2.6596, -2.6426]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50190)', 'CompSol Binary (entry number=50191)']",87.122,86.178,6,6
CN1CCCC1=O,CCCC(C)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.55,0.017,"[-2.54, -2.54, -2.5329, -2.577]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11608)', 'CompSol Binary (entry number=11615)']",99.133,86.178,7,6
CNC=O,CCCC(C)C,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.24,0.004,"[-2.24, -2.24, -2.2411, -2.2321]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=52438)', 'CompSol Binary (entry number=52439)']",59.068,86.178,4,6
C(=O)N(C)C,CCCCC,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.18,0.002,"[-2.18, -2.18, -2.1854, -2.1838]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=51097)', 'CompSol Binary (entry number=51100)']",73.095,72.151,5,5
CC(=O)N(C)C,CCCCC,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.29,0.032,"[-2.32, -2.32, -2.271, -2.2467]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50334)', 'CompSol Binary (entry number=50339)']",87.122,72.151,6,5
CN1CCCC1=O,CCCCC,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.18,0.008,"[-2.17, -2.17, -2.1893, -2.1737]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12422)', 'CompSol Binary (entry number=12436)']",99.133,72.151,7,5
CNC=O,CCCCC,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-1.87,0.071,"[-1.8, -1.8, -1.9511, -1.9315]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=52529)', 'CompSol Binary (entry number=52533)']",59.068,72.151,4,5
C(=O)N(C)C,CCCCC#C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",-3.94,0.007,"[-3.93, -3.93, -3.9455]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50534)']",73.095,82.146,5,6
C(=O)N(C)C,CCCCC=C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-2.96,0.079,"[-3.01, -3.01, -3.0093, -2.8265]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50515)', 'CompSol Binary (entry number=50522)']",73.095,84.162,5,6
CN1CCCC1=O,CCCCC=C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-2.91,0.085,"[-2.81, -2.81, -2.9072, -2.996, -3.0048]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11374)', 'CompSol Binary (entry number=11405)', 'CompSol Binary (entry number=11411)']",99.133,84.162,7,6
C1COCCN1C=O,CCCCC=C,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-2.37,0.007,"[-2.36, -2.36, -2.3753]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28558)']",115.132,84.162,8,6
C(=O)N(C)C,CCCCCC,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.62,0.14,"[-2.69, -2.69, -2.7208, -2.6554, -2.4891, -2.686, -2.6488, -2.7219, -2.6654, -2.6821, -2.2252]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50922)', 'CompSol Binary (entry number=50926)', 'CompSol Binary (entry number=50928)', 'CompSol Binary (entry number=50929)', 'CompSol Binary (entry number=50932)', 'CompSol Binary (entry number=50943)', 'CompSol Binary (entry number=50950)', 'CompSol Binary (entry number=50957)', 'CompSol Binary (entry number=50965)']",73.095,86.178,5,6
CC(=O)N(C)C,CCCCCC,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.76,0.169,"[-2.86, -2.86, -2.4242, -2.8424, -2.8184]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50301)', 'CompSol Binary (entry number=50304)', 'CompSol Binary (entry number=50306)']",87.122,86.178,6,6
CN1CCCC1=O,CCCCCC,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.65,0.107,"[-2.71, -2.71, -2.6379, -2.7135, -2.4305, -2.6925, -2.3755, -2.6131, -2.7368, -2.7181, -2.7684, -2.6131, -2.6881, -2.657, -2.7076]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12132)', 'CompSol Binary (entry number=12145)', 'CompSol Binary (entry number=12155)', 'CompSol Binary (entry number=12159)', 'CompSol Binary (entry number=12164)', 'CompSol Binary (entry number=12170)', 'CompSol Binary (entry number=12173)', 'CompSol Binary (entry number=12184)', 'CompSol Binary (entry number=12190)', 'CompSol Binary (entry number=12198)', 'CompSol Binary (entry number=12199)', 'CompSol Binary (entry number=12204)', 'CompSol Binary (entry number=12205)']",99.133,86.178,7,6
C1COCCN1C=O,CCCCCC,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.98,0.061,"[-2.03, -2.03, -2.0109, -1.9547, -1.8705]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28937)', 'CompSol Binary (entry number=28945)', 'CompSol Binary (entry number=28949)']",115.132,86.178,8,6
CNC=O,CCCCCC,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.36,0.033,"[-2.33, -2.33, -2.4063, -2.3825]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=52497)', 'CompSol Binary (entry number=52498)']",59.068,86.178,4,6
C(=O)N(C)C,CCCCCC#C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3",-4.37,0.068,"[-4.32, -4.32, -4.4635]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50513)']",73.095,96.173,5,7
C(=O)N(C)C,CCCCCC=C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.36,0.002,"[-3.36, -3.36, -3.3553]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50501)']",73.095,98.189,5,7
CN1CCCC1=O,CCCCCC=C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.46,0.017,"[-3.45, -3.45, -3.4866]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11357)']",99.133,98.189,7,7
C1COCCN1C=O,CCCCCC=C,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-2.89,0.005,"[-2.89, -2.89, -2.8784]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28538)']",115.132,98.189,8,7
C(=O)N(C)C,CCCCCCC,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.16,0.145,"[-3.21, -3.21, -3.2289, -3.2132, -2.8104, -3.2583, -3.0637, -3.2807]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50893)', 'CompSol Binary (entry number=50900)', 'CompSol Binary (entry number=50905)', 'CompSol Binary (entry number=50912)', 'CompSol Binary (entry number=50916)', 'CompSol Binary (entry number=50917)']",73.095,100.205,5,7
CC(=O)N(C)C,CCCCCCC,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.36,0.175,"[-3.48, -3.48, -3.3817, -3.0171, -3.4357]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50293)', 'CompSol Binary (entry number=50297)', 'CompSol Binary (entry number=50300)']",87.122,100.205,6,7
CN1CCCC1=O,CCCCCCC,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.2,0.111,"[-3.19, -3.19, -2.9732, -3.2317, -3.339, -3.3305, -3.2937, -3.1352, -3.2769, -3.2174, -3.1998, -3.0009]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12057)', 'CompSol Binary (entry number=12060)', 'CompSol Binary (entry number=12070)', 'CompSol Binary (entry number=12074)', 'CompSol Binary (entry number=12075)', 'CompSol Binary (entry number=12085)', 'CompSol Binary (entry number=12089)', 'CompSol Binary (entry number=12100)', 'CompSol Binary (entry number=12101)', 'CompSol Binary (entry number=12121)']",99.133,100.205,7,7
C1COCCN1C=O,CCCCCCC,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.52,0.048,"[-2.56, -2.56, -2.4426, -2.534]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28896)', 'CompSol Binary (entry number=28919)']",115.132,100.205,8,7
CNC=O,CCCCCCC,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.85,0.029,"[-2.82, -2.82, -2.858, -2.8898]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=52489)', 'CompSol Binary (entry number=52494)']",59.068,100.205,4,7
NC=O,CCCCCCC,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-0.97,0.105,"[-0.9, -0.9, -1.1222]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41235)']",45.041,100.205,3,7
C(=O)N(C)C,CCCCCCC#C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3",-4.99,0.008,"[-4.98, -4.98, -4.9969]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50548)']",73.095,110.2,5,8
CN1CCCC1=O,CCCCCCC#C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3",-4.98,0.159,"[-4.87, -4.87, -5.2072]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11447)']",99.133,110.2,7,8
C(=O)N(C)C,CCCCCCC=C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-3.89,0.002,"[-3.89, -3.89, -3.8939]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50543)']",73.095,112.216,5,8
CN1CCCC1=O,CCCCCCC=C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-4.02,0.066,"[-3.97, -3.97, -4.1101]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11435)']",99.133,112.216,7,8
C1COCCN1C=O,CCCCCCC=C,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-3.4,0.003,"[-3.4, -3.4, -3.3942]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28573)']",115.132,112.216,8,8
CN1CCCC1=O,CCCCCCCC,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.77,0.114,"[-3.78, -3.78, -3.5619, -3.8777, -3.7231, -3.8331, -3.8418, -3.9451, -3.6313]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12383)', 'CompSol Binary (entry number=12389)', 'CompSol Binary (entry number=12392)', 'CompSol Binary (entry number=12397)', 'CompSol Binary (entry number=12398)', 'CompSol Binary (entry number=12399)', 'CompSol Binary (entry number=12403)']",99.133,114.232,7,8
C1COCCN1C=O,CCCCCCCC,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.04,0.071,"[-3.1, -3.1, -2.9267, -3.0432]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=29051)', 'CompSol Binary (entry number=29073)']",115.132,114.232,8,8
C(=O)N(C)C,CCCCCCCCC,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.3,0.039,"[-4.28, -4.28, -4.2697, -4.3763, -4.3031]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=51052)', 'CompSol Binary (entry number=51054)', 'CompSol Binary (entry number=51060)']",73.095,128.259,5,9
CC(=O)N(C)C,CCCCCCCCC,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.53,0.049,"[-4.5, -4.5, -4.6103, -4.4911]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50327)', 'CompSol Binary (entry number=50328)']",87.122,128.259,6,9
CN1CCCC1=O,CCCCCCCCC,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.3,0.101,"[-4.28, -4.28, -4.3918, -4.1381, -4.4256]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12342)', 'CompSol Binary (entry number=12357)', 'CompSol Binary (entry number=12360)']",99.133,128.259,7,9
CNC=O,CCCCCCCCC,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-3.82,0.007,"[-3.82, -3.82, -3.8336, -3.8131]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=52520)', 'CompSol Binary (entry number=52521)']",59.068,128.259,4,9
O,CCCCCCCCC=O,InChI=1/H2O/h1H2,"InChI=1/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3",-2.08,0.009,"[-2.07, -2.07, -2.07, -2.0908]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'FreeSolv (entry number=283)', 'CompSol Binary (entry number=68408)']",18.015,142.242,1,10
O,CCCCCCCCCO,InChI=1/H2O/h1H2,"InChI=1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3",-3.9,0.011,"[-3.89, -3.89, -3.88, -3.9127, -3.9026]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'FreeSolv (entry number=369)', 'CompSol Binary (entry number=63102)', 'CompSol Binary (entry number=63115)']",18.015,144.258,1,10
O,CCCCCCOC(=O)C,InChI=1/H2O/h1H2,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3",-2.29,0.08,"[-2.26, -2.26, -2.26, -2.449, -2.192, -2.316]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'FreeSolv (entry number=200)', 'CompSol Binary (entry number=65215)', 'CompSol Binary (entry number=65226)', 'CompSol Binary (entry number=65227)']",18.015,144.214,1,10
CN1CCCC1=O,CCCO,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-5.69,0.045,"[-5.72, -5.72, -5.6236]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11484)']",99.133,60.096,7,4
C1COCCN1C=O,CCCO,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-5.02,0.014,"[-5.03, -5.03, -5.0003]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28602)']",115.132,60.096,8,4
O,CCCOCCC,InChI=1/H2O/h1H2,"InChI=1/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3",-1.23,0.156,"[-1.23, -1.23, -1.16, -1.23, -1.16, -1.1637, -0.9479, -1.5765, -1.1767, -1.3962]","['Abraham Paper (A20)', 'Abraham Paper (A27)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'FreeSolv (entry number=581)', 'CompSol Binary (entry number=62182)', 'CompSol Binary (entry number=62183)', 'CompSol Binary (entry number=62189)', 'CompSol Binary (entry number=62193)', 'CompSol Binary (entry number=62194)']",18.015,102.177,1,7
C(=O)N(C)C,CCI,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.83,0.159,"[-3.72, -3.72, -4.0576]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50968)']",73.095,155.966,5,3
C(=O)N(C)C,CCN(CC)CC,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-3.57,0.005,"[-3.57, -3.57, -3.56]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=51049)']",73.095,101.193,5,7
CN1CCCC1=O,CCO,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-5.09,0.117,"[-4.98, -4.98, -5.1652, -5.276, -5.0263]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12024)', 'CompSol Binary (entry number=12025)', 'CompSol Binary (entry number=12029)']",99.133,46.069,7,3
C1COCCN1C=O,CCO,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.53,0.082,"[-4.49, -4.49, -4.4656, -4.6691]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28861)', 'CompSol Binary (entry number=28862)']",115.132,46.069,8,3
C(=O)N(C)C,CCOC(=O)C,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-4.32,0.024,"[-4.34, -4.34, -4.2896]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50652)']",73.095,88.106,5,6
CC(=O)N(C)C,CCOC(=O)C,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-4.23,0.102,"[-4.16, -4.16, -4.3761]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50219)']",87.122,88.106,6,6
C1COCCN1C=O,CCOC(=O)C,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.89,0.056,"[-3.93, -3.93, -3.8104]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28684)']",115.132,88.106,8,6
NC=O,CCOC(=O)C,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.61,0.048,"[-3.56, -3.56, -3.6593, -3.6536]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41215)', 'CompSol Binary (entry number=41216)']",45.041,88.106,3,6
O,CCOC(C)(C)C,InChI=1/H2O/h1H2,"InChI=1/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",-1.61,0.006,"[-1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.61, -1.6362]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=63765)']",18.015,102.177,1,7
NC=O,CCOCC,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2","InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",-1.93,0.102,"[-2.03, -2.03, -1.8239, -1.8284]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41189)', 'CompSol Binary (entry number=41190)']",45.041,74.123,3,5
O,ClC=C(F)(F),InChI=1/H2O/h1H2,InChI=1/C2HClF2/c3-1-2(4)5/h1H,0.52,0.004,"[0.52, 0.52, 0.52, 0.52, 0.53]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=63721)']",18.015,98.479,1,5
O,CN(C)C=O,InChI=1/H2O/h1H2,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",-7.77,0.111,"[-7.82, -7.82, -7.82, -7.82, -7.82, -7.82, -7.82, -7.81, -7.4801, -7.6259]","['Abraham Paper (A20)', 'Abraham Paper (A26)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A8)', 'FreeSolv (entry number=30)', 'CompSol Binary (entry number=68207)', 'CompSol Binary (entry number=68212)']",18.015,73.095,1,5
C(=O)N(C)C,CO,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/CH4O/c1-2/h2H,1H3",-4.64,0.002,"[-4.64, -4.64, -4.6448]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50991)']",73.095,32.042,5,2
CC(=O)N(C)C,CO,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/CH4O/c1-2/h2H,1H3",-4.86,0.032,"[-4.88, -4.88, -4.8126]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50313)']",87.122,32.042,6,2
CN1CCCC1=O,CO,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/CH4O/c1-2/h2H,1H3",-4.7,0.035,"[-4.68, -4.68, -4.7536]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12261)']",99.133,32.042,7,2
C1COCCN1C=O,CO,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/CH4O/c1-2/h2H,1H3",-4.25,0.025,"[-4.27, -4.27, -4.2168]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28981)']",115.132,32.042,8,2
NC=O,COC=O,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2","InChI=1/C2H4O2/c1-4-2-3/h2H,1H3",-3.07,0.009,"[-3.08, -3.08, -3.0669, -3.0603]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=41232)', 'CompSol Binary (entry number=41233)']",45.041,60.052,3,4
C(=O)N(C)C,FS(F)(F)(F)(F)F,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/F6S/c1-7(2,3,4,5)6",0.83,0.004,"[0.83, 0.83, 0.8377]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50419)']",73.095,146.055,5,7
O,FS(F)(F)(F)(F)F,InChI=1/H2O/h1H2,"InChI=1/F6S/c1-7(2,3,4,5)6",3.04,0.003,"[3.04, 3.04, 3.04, 3.04, 3.04, 3.03, 3.04, 3.04, 3.04, 3.04, 3.04, 3.0341]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A26)', 'Abraham Paper (A4)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'CompSol Binary (entry number=61857)']",18.015,146.055,1,7
CC(=O)N(C)C,FS(F)(F)(F)(F)F,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,"InChI=1/F6S/c1-7(2,3,4,5)6",0.76,0.001,"[0.76, 0.76, 0.7571]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=50131)']",87.122,146.055,6,7
CNC=O,FS(F)(F)(F)(F)F,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/F6S/c1-7(2,3,4,5)6",1.02,0.004,"[1.02, 1.02, 1.0277]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=52364)']",59.068,146.055,4,7
CN1CCCC1=O,N,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/H3N/h1H3,-1.85,0.032,"[-1.83, -1.83, -1.8971]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=11689)']",99.133,17.031,7,1
O,O=S=O,InChI=1/H2O/h1H2,InChI=1/O2S/c1-3-2,-2.07,0.048,"[-2.09, -2.09, -2.09, -2.09, -2.09, -2.09, -2.09, -2.09, -1.936]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A26)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=68874)']",18.015,64.065,1,3
CN1CCCC1=O,S,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/H2S/h1H2,-2.2,0.079,"[-2.25, -2.25, -2.2626, -2.2443, -2.0852, -2.0852]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=12216)', 'CompSol Binary (entry number=12217)', 'CompSol Binary (entry number=12222)', 'CompSol Binary (entry number=12227)']",99.133,34.083,7,1
C1COCCN1C=O,S,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2",InChI=1/H2S/h1H2,-1.81,0.003,"[-1.81, -1.81, -1.8166]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'CompSol Binary (entry number=28962)']",115.132,34.083,8,1
O,C(C(Cl)Cl)(Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,-2.45,0.06,"[-2.47, -2.47, -2.37, -2.5414, -2.4036]","['Abraham Paper (A25)', 'Abraham Paper (A4)', 'FreeSolv (entry number=380)', 'CompSol Binary (entry number=62003)', 'CompSol Binary (entry number=62013)']",18.015,167.85,1,6
O,C1=CC(=C(C=C1Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H,-1.16,0.063,"[-1.12, -1.12, -1.2527]","['Abraham Paper (A25)', 'FreeSolv (entry number=44)', 'CompSol Binary (entry number=62204)']",18.015,181.449,1,9
O,C1=CC(=CC(=C1)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H,-1.05,0.091,"[-0.98, -0.98, -0.98, -1.1705, -1.159]","['Abraham Paper (A25)', 'Abraham Paper (A8)', 'FreeSolv (entry number=256)', 'CompSol Binary (entry number=62489)', 'CompSol Binary (entry number=62503)']",18.015,147.004,1,8
O,C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H,-3.78,0.005,"[-3.78, -3.78, -3.7912]","['Abraham Paper (A25)', 'Abraham Paper (A25)', 'CompSol Binary (entry number=61891)']",18.015,318.03,1,18
O,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/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",-4.61,0.07,"[-4.57, -4.57, -4.57, -4.7324]","['Abraham Paper (A25)', 'Abraham Paper (A25)', 'Abraham Paper (A25)', 'CompSol Binary (entry number=61888)']",18.015,354.491,1,19
O,C1CC2=CC=CC=C2C1,InChI=1/H2O/h1H2,"InChI=1/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2",-1.42,0.059,"[-1.46, -1.46, -1.4343, -1.3006, -1.4216]","['Abraham Paper (A25)', 'FreeSolv (entry number=17)', 'CompSol Binary (entry number=63494)', 'CompSol Binary (entry number=63495)', 'CompSol Binary (entry number=63496)']",18.015,118.179,1,9
O,CC(C)CCO,InChI=1/H2O/h1H2,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",-4.41,0.021,"[-4.42, -4.42, -4.42, -4.42, -4.42, -4.42, -4.3599]","['Abraham Paper (A25)', 'Abraham Paper (A3)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'FreeSolv (entry number=540)', 'CompSol Binary (entry number=64641)']",18.015,88.15,1,6
O,CC1=CC(=CC(=C1)C)C,InChI=1/H2O/h1H2,"InChI=1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",-0.77,0.118,"[-0.9, -0.9, -0.9, -0.7385, -0.6468, -0.6375, -0.6552]","['Abraham Paper (A25)', 'Abraham Paper (A25)', 'FreeSolv (entry number=428)', 'CompSol Binary (entry number=62451)', 'CompSol Binary (entry number=62453)', 'CompSol Binary (entry number=62456)', 'CompSol Binary (entry number=62458)']",18.015,120.195,1,9
O,CCCCCl,InChI=1/H2O/h1H2,"InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",-0.23,0.159,"[-0.16, -0.16, -0.16, -0.16, -0.16, -0.16, -0.16, -0.16, -0.6996, -0.155, -0.4184, -0.1697]","['Abraham Paper (A25)', 'Abraham Paper (A27)', 'Abraham Paper (A3)', 'Abraham Paper (A4)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'Abraham Paper (A9)', 'FreeSolv (entry number=292)', 'CompSol Binary (entry number=62812)', 'CompSol Binary (entry number=62818)', 'CompSol Binary (entry number=62822)', 'CompSol Binary (entry number=62823)']",18.015,92.569,1,5
c1ccccc1C#N,C=C,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,InChI=1/C2H4/c1-2/h1-2H2,-0.45,0.0,"[-0.45, -0.45]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33877)']",103.124,28.054,8,2
c1ccccc1C#N,C1=CC=CC=C1,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.35,0.007,"[-4.34, -4.3563, -4.3466]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33854)', 'CompSol Binary (entry number=33858)']",103.124,78.114,8,6
c1ccccc1C#N,C1CCCCC1,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.54,0.023,"[-3.52, -3.5398, -3.5224, -3.5814, -3.5261]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33863)', 'CompSol Binary (entry number=33864)', 'CompSol Binary (entry number=33866)', 'CompSol Binary (entry number=33867)']",103.124,84.162,8,6
c1ccccc1C#N,CC(=C)C=C,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-3.0,0.001,"[-3.0, -3.0023]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33844)']",103.124,68.119,8,5
c1ccccc1C#N,CC(C)C(C)C(C)C,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.01,0.026,"[-3.99, -3.9909, -4.0457]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33834)', 'CompSol Binary (entry number=33835)']",103.124,114.232,8,8
c1ccccc1C#N,CC(C)CC(C)C,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.27,0.063,"[-3.23, -3.23, -3.364]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33836)', 'CompSol Binary (entry number=33837)']",103.124,100.205,8,7
c1ccccc1C#N,CC(C)CCC(C)C,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.85,0.028,"[-3.83, -3.8363, -3.8921]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33838)', 'CompSol Binary (entry number=33839)']",103.124,114.232,8,8
c1ccccc1C#N,CC=C(C)C,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.89,0.0,"[-2.89, -2.8899]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33847)']",103.124,70.135,8,5
c1ccccc1C#N,CCC1CCCCC1,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.57,0.02,"[-4.55, -4.552, -4.5932]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33878)', 'CompSol Binary (entry number=33879)']",103.124,112.216,8,8
c1ccccc1C#N,CCCC,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.93,0.122,"[-1.81, -2.0543]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33861)']",103.124,58.124,8,4
c1ccccc1C#N,CCCC(C)C,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.91,0.027,"[-2.89, -2.8941, -2.9491]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33851)', 'CompSol Binary (entry number=33852)']",103.124,86.178,8,6
c1ccccc1C#N,CCCCC,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.48,0.054,"[-2.5, -2.5762, -2.4728, -2.4217, -2.503, -2.4156]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33914)', 'CompSol Binary (entry number=33916)', 'CompSol Binary (entry number=33918)', 'CompSol Binary (entry number=33920)', 'CompSol Binary (entry number=33921)']",103.124,72.151,8,5
c1ccccc1C#N,CCCCC=C,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.15,0.129,"[-3.02, -3.2779]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33829)']",103.124,84.162,8,6
c1ccccc1C#N,CCCCCC,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.13,0.028,"[-3.11, -3.1802, -3.109, -3.1176, -3.109]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33886)', 'CompSol Binary (entry number=33888)', 'CompSol Binary (entry number=33890)', 'CompSol Binary (entry number=33891)']",103.124,86.178,8,6
c1ccccc1C#N,CCCCCCC,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.76,0.021,"[-3.74, -3.7965, -3.7629, -3.751, -3.741]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33880)', 'CompSol Binary (entry number=33881)', 'CompSol Binary (entry number=33882)', 'CompSol Binary (entry number=33885)']",103.124,100.205,8,7
c1ccccc1C#N,CCCCCCCCC,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.97,0.015,"[-4.97, -4.9573, -4.9939]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33908)', 'CompSol Binary (entry number=33909)']",103.124,128.259,8,9
c1ccccc1C#N,CCI,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.0,0.013,"[-4.01, -3.9847]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33893)']",103.124,155.966,8,3
c1ccccc1C#N,CCN(CC)CC,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.05,0.006,"[-4.06, -4.0486]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33905)']",103.124,101.193,8,7
c1ccccc1C#N,FS(F)(F)(F)(F)F,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/F6S/c1-7(2,3,4,5)6",0.71,0.001,"[0.71, 0.7113]","['Abraham Paper (A26)', 'CompSol Binary (entry number=33823)']",103.124,146.055,8,7
O,CC(C)C(C)C,InChI=1/H2O/h1H2,"InChI=1/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3",2.36,0.042,"[2.35, 2.34, 2.301, 2.4192, 2.3965]","['Abraham Paper (A27)', 'FreeSolv (entry number=7)', 'CompSol Binary (entry number=63497)', 'CompSol Binary (entry number=63498)', 'CompSol Binary (entry number=63499)']",18.015,86.178,1,6
O,CCC(C)Br,InChI=1/H2O/h1H2,"InChI=1/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3",-0.27,0.189,"[-0.08, -0.4584]","['Abraham Paper (A27)', 'CompSol Binary (entry number=63602)']",18.015,137.02,1,5
O,CCC(C)CC,InChI=1/H2O/h1H2,"InChI=1/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3",2.47,0.079,"[2.51, 2.51, 2.4932, 2.5063, 2.3088]","['Abraham Paper (A27)', 'FreeSolv (entry number=425)', 'CompSol Binary (entry number=64708)', 'CompSol Binary (entry number=64717)', 'CompSol Binary (entry number=64718)']",18.015,86.178,1,6
O,CCCCC(C)C,InChI=1/H2O/h1H2,"InChI=1/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3",2.93,0.0,"[2.93, 2.93, 2.929]","['Abraham Paper (A27)', 'FreeSolv (entry number=500)', 'CompSol Binary (entry number=64144)']",18.015,100.205,1,7
O,C=CCC(C)C,InChI=1/H2O/h1H2,"InChI=1/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3",1.9,0.027,"[1.87, 1.9234]","['Abraham Paper (A27)', 'CompSol Binary (entry number=64793)']",18.015,84.162,1,6
O,CC1=CCC2CC1C2(C)C,InChI=1/H2O/h1H2,"InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3",0.97,0.101,"[0.87, 1.0727]","['Abraham Paper (A28)', 'CompSol Binary (entry number=63567)']",18.015,136.238,1,10
O,C1=COC(=C1)C=O,InChI=1/H2O/h1H2,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,-5.28,0.134,"[-5.22, -5.22, -5.22, -5.22, -5.22, -5.5797]","['Abraham Paper (A3)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'CompSol Binary (entry number=63835)']",18.015,96.085,1,7
c1ccc(C)cc1C,[N]=O,"InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",InChI=1/NO/c1-2,0.79,0.001,"[0.79, 0.7923]","['Abraham Paper (A30)', 'CompSol Binary (entry number=6771)']",106.168,30.006,8,2
c1ccc(C)cc1C,C(=O)=O,"InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",InChI=1/CO2/c2-1-3,-0.45,0.004,"[-0.45, -0.4416]","['Abraham Paper (A30)', 'CompSol Binary (entry number=6631)']",106.168,44.009,8,3
c1ccc(C)cc1C,C1=CC=CC=C1,"InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.36,0.011,"[-4.34, -4.3649, -4.3604]","['Abraham Paper (A30)', 'CompSol Binary (entry number=6613)', 'CompSol Binary (entry number=6614)']",106.168,78.114,8,6
c1cc(C)ccc1C,C1CCCCC1,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.17,0.019,"[-4.18, -4.1386, -4.1779, -4.1864]","['Abraham Paper (A30)', 'CompSol Binary (entry number=7347)', 'CompSol Binary (entry number=7349)', 'CompSol Binary (entry number=7350)']",106.168,84.162,8,6
c1cc(C)ccc1C,CC(C)C(C)C(C)C,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.85,0.026,"[-4.83, -4.8838, -4.8781, -4.8279]","['Abraham Paper (A30)', 'CompSol Binary (entry number=7243)', 'CompSol Binary (entry number=7244)', 'CompSol Binary (entry number=7245)']",106.168,114.232,8,8
c1cc(C)ccc1C,CC(C)CC(C)C,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.07,0.024,"[-4.04, -4.0885, -4.0912, -4.0429]","['Abraham Paper (A30)', 'CompSol Binary (entry number=7246)', 'CompSol Binary (entry number=7247)', 'CompSol Binary (entry number=7248)']",106.168,100.205,8,7
c1cc(C)ccc1C,CC(C)CCC(C)C,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.77,0.026,"[-4.74, -4.7903, -4.7927, -4.7404]","['Abraham Paper (A30)', 'CompSol Binary (entry number=7249)', 'CompSol Binary (entry number=7250)', 'CompSol Binary (entry number=7251)']",106.168,114.232,8,8
c1cc(C)ccc1C,CCC1CCCCC1,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.35,0.027,"[-5.32, -5.3219, -5.3825, -5.3636]","['Abraham Paper (A30)', 'CompSol Binary (entry number=7441)', 'CompSol Binary (entry number=7442)', 'CompSol Binary (entry number=7443)']",106.168,112.216,8,8
c1cc(C)ccc1C,CCCC(C)C,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.64,0.022,"[-3.62, -3.6534, -3.6711, -3.6202]","['Abraham Paper (A30)', 'CompSol Binary (entry number=7282)', 'CompSol Binary (entry number=7283)', 'CompSol Binary (entry number=7284)']",106.168,86.178,8,6
c1cc(C)ccc1C,CCCCC,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.16,0.019,"[-3.14, -3.142, -3.1732, -3.184]","['Abraham Paper (A30)', 'CompSol Binary (entry number=7533)', 'CompSol Binary (entry number=7535)', 'CompSol Binary (entry number=7536)']",106.168,72.151,8,5
c1cc(C)ccc1C,CCCCCC,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.87,0.026,"[-3.84, -3.8415, -3.8825, -3.8991]","['Abraham Paper (A30)', 'CompSol Binary (entry number=7471)', 'CompSol Binary (entry number=7477)', 'CompSol Binary (entry number=7478)']",106.168,86.178,8,6
c1cc(C)ccc1C,CCCCCCC,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.58,0.024,"[-4.55, -4.5557, -4.5963, -4.6048]","['Abraham Paper (A30)', 'CompSol Binary (entry number=7446)', 'CompSol Binary (entry number=7453)', 'CompSol Binary (entry number=7454)']",106.168,100.205,8,7
c1cc(C)ccc1C,CCCCCCCCC,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.93,0.041,"[-5.91, -5.9997, -5.9305, -5.8899]","['Abraham Paper (A30)', 'CompSol Binary (entry number=7510)', 'CompSol Binary (entry number=7513)', 'CompSol Binary (entry number=7514)']",106.168,128.259,8,9
CC(C)(C)CC(C)C,C1CCCCC1,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.15,0.022,"[-4.14, -4.1837, -4.1348]","['Abraham Paper (A31)', 'CompSol Binary (entry number=16430)', 'CompSol Binary (entry number=16431)']",114.232,84.162,8,6
CC(C)(C)CC(C)C,CC(C)C(C)C(C)C,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.9,0.017,"[-4.89, -4.9249, -4.8893]","['Abraham Paper (A31)', 'CompSol Binary (entry number=16289)', 'CompSol Binary (entry number=16290)']",114.232,114.232,8,8
CC(C)(C)CC(C)C,CC(C)CC(C)C,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.15,0.018,"[-4.14, -4.1428, -4.1791]","['Abraham Paper (A31)', 'CompSol Binary (entry number=16297)', 'CompSol Binary (entry number=16298)']",114.232,100.205,8,7
CC(C)(C)CC(C)C,CC(C)CCC(C)C,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.84,0.015,"[-4.83, -4.8633, -4.8346]","['Abraham Paper (A31)', 'CompSol Binary (entry number=16299)', 'CompSol Binary (entry number=16300)']",114.232,114.232,8,8
CC(C)(C)CC(C)C,CCC1CCCCC1,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.28,0.018,"[-5.27, -5.3088, -5.2706]","['Abraham Paper (A31)', 'CompSol Binary (entry number=16448)', 'CompSol Binary (entry number=16449)']",114.232,112.216,8,8
CC(C)(C)CC(C)C,CCCC(C)C,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.72,0.016,"[-3.71, -3.7138, -3.7455]","['Abraham Paper (A31)', 'CompSol Binary (entry number=16373)', 'CompSol Binary (entry number=16374)']",114.232,86.178,8,6
CC(C)(C)CC(C)C,CCCCCCC,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.6,0.02,"[-4.58, -4.626, -4.5883]","['Abraham Paper (A31)', 'CompSol Binary (entry number=16452)', 'CompSol Binary (entry number=16453)']",114.232,100.205,8,7
CC(C)(C)CC(C)C,CCCCCCCCC,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.95,0.017,"[-5.94, -5.9713, -5.9306]","['Abraham Paper (A31)', 'CompSol Binary (entry number=16527)', 'CompSol Binary (entry number=16528)']",114.232,128.259,8,9
CC(C)(C)CC(C)C,CSC,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",InChI=1/C2H6S/c1-3-2/h1-2H3,-2.9,0.003,"[-2.9, -2.9067]","['Abraham Paper (A31)', 'CompSol Binary (entry number=16578)']",114.232,62.137,8,3
CC(C)(C)CC(C)C,N#N,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",InChI=1/N2/c1-2,0.88,0.005,"[0.87, 0.8808]","['Abraham Paper (A31)', 'CompSol Binary (entry number=16523)']",114.232,28.014,8,2
CC(C)(C)CC(C)C,O=S=O,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",InChI=1/O2S/c1-3-2,-1.17,0.003,"[-1.17, -1.1764]","['Abraham Paper (A31)', 'CompSol Binary (entry number=16537)']",114.232,64.065,8,3
CCCCCC,[N]=O,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/NO/c1-2,0.47,0.02,"[0.45, 0.4893]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45519)']",86.178,30.006,6,2
CCCCCC,C,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/CH4/h1H4,0.03,0.0,"[0.03, 0.0297]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45423)']",86.178,16.043,6,1
CCCCCCC,C,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI=1/CH4/h1H4,0.1,0.001,"[0.1, 0.0988]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42425)']",100.205,16.043,7,1
CCCCCCCC,C,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",InChI=1/CH4/h1H4,0.16,0.004,"[0.16, 0.152]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54371)']",114.232,16.043,8,1
CCCCCCCCCC,C,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",InChI=1/CH4/h1H4,0.24,0.0,"[0.24, 0.2395]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37125)']",142.286,16.043,10,1
CCCCCC,C(Cl)(Cl)(Cl)Cl,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/CCl4/c2-1(3,4)5",-4.14,0.01,"[-4.13, -4.1502, -4.1367, -4.1236]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45568)', 'CompSol Binary (entry number=45569)', 'CompSol Binary (entry number=45570)']",86.178,153.823,6,5
CCCCCCC,C(Cl)(Cl)Cl,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI=1/CHCl3/c2-1(3)4/h1H,-3.62,0.002,"[-3.62, -3.6247]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42712)']",100.205,119.378,7,4
CCCCCC,C(F)(F)(F)F,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/CF4/c2-1(3,4)5",0.49,0.006,"[0.5, 0.4877]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45599)']",86.178,88.003,6,5
CCCCCCC,C(F)(F)(F)F,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/CF4/c2-1(3,4)5",0.62,0.003,"[0.62, 0.6138]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42690)']",100.205,88.003,7,5
CCCCCCCC,C(F)(F)(F)F,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/CF4/c2-1(3,4)5",0.72,0.002,"[0.72, 0.7157]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54466)']",114.232,88.003,8,5
CCCCCCCCCC,C(F)(F)(F)F,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/CF4/c2-1(3,4)5",0.86,0.002,"[0.86, 0.8564]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37182)']",142.286,88.003,10,5
CCCCCC,C=C,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/C2H4/c1-2/h1-2H2,-0.64,0.002,"[-0.64, -0.6439]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45316)']",86.178,28.054,6,2
CCCCCCC,C=C,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI=1/C2H4/c1-2/h1-2H2,-0.62,0.003,"[-0.62, -0.6257]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42312)']",100.205,28.054,7,2
CCCCCCCC,C=C,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",InChI=1/C2H4/c1-2/h1-2H2,-0.6,0.002,"[-0.6, -0.6044]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54272)']",114.232,28.054,8,2
CCCCCCCCCC,C=C,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",InChI=1/C2H4/c1-2/h1-2H2,-0.57,0.003,"[-0.57, -0.5758]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37082)']",142.286,28.054,10,2
CCCCCC,C1CCCCC1,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.24,0.013,"[-4.23, -4.2592, -4.2337]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45271)', 'CompSol Binary (entry number=45273)']",86.178,84.162,6,6
CCCCCCC,C1CCCCC1,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.2,0.027,"[-4.19, -4.1726, -4.2438, -4.1885]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42249)', 'CompSol Binary (entry number=42253)', 'CompSol Binary (entry number=42254)']",100.205,84.162,7,6
CCCCCCCC,C1CCCCC1,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.18,0.008,"[-4.16, -4.1763, -4.1782, -4.1799, -4.1806, -4.1809, -4.1809, -4.1805, -4.18, -4.1798, -4.1803, -4.1566]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54227)', 'CompSol Binary (entry number=54228)', 'CompSol Binary (entry number=54229)', 'CompSol Binary (entry number=54230)', 'CompSol Binary (entry number=54231)', 'CompSol Binary (entry number=54232)', 'CompSol Binary (entry number=54233)', 'CompSol Binary (entry number=54234)', 'CompSol Binary (entry number=54235)', 'CompSol Binary (entry number=54236)', 'CompSol Binary (entry number=54241)']",114.232,84.162,8,6
CCCCCCCCCC,C1CCCCC1,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.11,0.024,"[-4.08, -4.1068, -4.1381]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37057)', 'CompSol Binary (entry number=37058)']",142.286,84.162,10,6
CCCCCCC,C1COCCO1,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.01,0.005,"[-4.02, -4.0094]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41526)']",100.205,88.106,7,6
CCCCCC,CC,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/C2H6/c1-2/h1-2H3,-1.03,0.002,"[-1.03, -1.0336]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45281)']",86.178,30.07,6,2
CCCCCCC,CC,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI=1/C2H6/c1-2/h1-2H3,-0.99,0.001,"[-0.99, -0.9917]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42265)']",100.205,30.07,7,2
CCCCCCCC,CC,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",InChI=1/C2H6/c1-2/h1-2H3,-0.96,0.001,"[-0.96, -0.9617]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54253)']",114.232,30.07,8,2
CCCCCCCCCC,CC,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",InChI=1/C2H6/c1-2/h1-2H3,-0.89,0.0,"[-0.89, -0.8893]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37067)']",142.286,30.07,10,2
CCCCCC,CC(=C)C,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",-2.43,0.0,"[-2.43, -2.4303]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45068)']",86.178,56.108,6,4
CCCCCCC,CC(=C)C,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",-2.44,0.001,"[-2.44, -2.4413]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41797)']",100.205,56.108,7,4
CCCCCCCC,CC(=C)C,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",-2.41,0.004,"[-2.41, -2.4175]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54115)']",114.232,56.108,8,4
CCCCCCCCCC,CC(=C)C,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",-2.36,0.0,"[-2.36, -2.3606]","['Abraham Paper (A32)', 'CompSol Binary (entry number=36988)']",142.286,56.108,10,4
CCCCCC,CC(C)(C)Cl,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.43,0.005,"[-3.42, -3.4301]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45021)']",86.178,92.569,6,5
CCCCCCC,CC(C)(C)Cl,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.47,0.088,"[-3.38, -3.5563]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41734)']",100.205,92.569,7,5
CCCCCC,CC(C)C,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-2.33,0.004,"[-2.33, -2.338]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45090)']",86.178,58.124,6,4
CCCCCCC,CC(C)C,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-2.31,0.002,"[-2.31, -2.3136]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41831)']",100.205,58.124,7,4
CCCCCCCC,CC(C)C,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-2.3,0.001,"[-2.3, -2.2986]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54120)']",114.232,58.124,8,4
CCCCCCCCCC,CC(C)C,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-2.23,0.002,"[-2.23, -2.2347]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37006)']",142.286,58.124,10,4
CCCCCC,CC(C)C(C)C(C)C,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-5.03,0.013,"[-5.02, -5.045, -5.0146]","['Abraham Paper (A32)', 'CompSol Binary (entry number=44995)', 'CompSol Binary (entry number=44996)']",86.178,114.232,6,8
CCCCCCC,CC(C)C(C)C(C)C,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.98,0.013,"[-4.97, -4.9944, -4.9648]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41682)', 'CompSol Binary (entry number=41683)']",100.205,114.232,7,8
CCCCCCCC,CC(C)C(C)C(C)C,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.91,0.001,"[-4.91, -4.9111]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54082)']",114.232,114.232,8,8
CCCCCCCCCC,CC(C)C(C)C(C)C,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.84,0.017,"[-4.82, -4.8305, -4.8593]","['Abraham Paper (A32)', 'CompSol Binary (entry number=36963)', 'CompSol Binary (entry number=36964)']",142.286,114.232,10,8
CCCCCCCC,CC(C)CC(C)(C)C,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",-4.53,0.066,"[-4.46, -4.5913]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54071)']",114.232,114.232,8,8
CCCCCC,CC(C)CC(C)C,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.35,0.042,"[-4.38, -4.2893, -4.377]","['Abraham Paper (A32)', 'CompSol Binary (entry number=44997)', 'CompSol Binary (entry number=44998)']",86.178,100.205,6,7
CCCCCCC,CC(C)CC(C)C,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.22,0.01,"[-4.21, -4.2294, -4.2072]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41684)', 'CompSol Binary (entry number=41685)']",100.205,100.205,7,7
CCCCCCCC,CC(C)CC(C)C,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.14,0.006,"[-4.13, -4.1423]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54083)']",114.232,100.205,8,7
CCCCCCCCCC,CC(C)CC(C)C,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.06,0.014,"[-4.05, -4.0796, -4.05]","['Abraham Paper (A32)', 'CompSol Binary (entry number=36967)', 'CompSol Binary (entry number=36968)']",142.286,100.205,10,7
CCCCCC,CC(C)CCC(C)C,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.97,0.009,"[-4.97, -4.9653, -4.9873]","['Abraham Paper (A32)', 'CompSol Binary (entry number=44999)', 'CompSol Binary (entry number=45000)']",86.178,114.232,6,8
CCCCCCC,CC(C)CCC(C)C,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.9,0.04,"[-4.87, -4.9589, -4.8774]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41686)', 'CompSol Binary (entry number=41687)']",100.205,114.232,7,8
CCCCCCCC,CC(C)CCC(C)C,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.83,0.002,"[-4.83, -4.8343]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54084)']",114.232,114.232,8,8
CCCCCCCCCC,CC(C)CCC(C)C,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.74,0.006,"[-4.73, -4.7362, -4.7447]","['Abraham Paper (A32)', 'CompSol Binary (entry number=36969)', 'CompSol Binary (entry number=36970)']",142.286,114.232,10,8
CCCCCCC,CC(C)CO,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-3.51,0.008,"[-3.52, -3.504, -3.504]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41792)', 'CompSol Binary (entry number=41795)']",100.205,74.123,7,5
CCCCCCC,CC(C)O,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-2.71,0.14,"[-2.61, -2.9491, -2.6639, -2.6131]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41840)', 'CompSol Binary (entry number=41846)', 'CompSol Binary (entry number=41849)']",100.205,60.096,7,4
CCCCCC,CC=C,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.75,0.003,"[-1.75, -1.756]","['Abraham Paper (A32)', 'CompSol Binary (entry number=44990)']",86.178,42.081,6,3
CCCCCCC,CC=C,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.74,0.001,"[-1.74, -1.7423]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41658)']",100.205,42.081,7,3
CCCCCCCC,CC=C,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.71,0.003,"[-1.71, -1.7159]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54070)']",114.232,42.081,8,3
CCCCCCCCCC,CC=C,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.68,0.002,"[-1.68, -1.6839]","['Abraham Paper (A32)', 'CompSol Binary (entry number=36959)']",142.286,42.081,10,3
CCCCCC,CCC,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.8,0.0,"[-1.8, -1.8001]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45554)']",86.178,44.097,6,3
CCCCCCC,CCC,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.77,0.004,"[-1.77, -1.7771]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42662)']",100.205,44.097,7,3
CCCCCCCC,CCC,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.74,0.021,"[-1.75, -1.7506, -1.7055]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54451)', 'CompSol Binary (entry number=54452)']",114.232,44.097,8,3
CCCCCCCCCC,CCC,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.67,0.033,"[-1.7, -1.628, -1.7037, -1.6482]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37178)', 'CompSol Binary (entry number=37179)', 'CompSol Binary (entry number=37180)']",142.286,44.097,10,3
CCCCCC,CCC(C)(C)C,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H3",-3.63,0.007,"[-3.64, -3.6271, -3.6263, -3.6223, -3.6206]","['Abraham Paper (A32)', 'CompSol Binary (entry number=44991)', 'CompSol Binary (entry number=44992)', 'CompSol Binary (entry number=44993)', 'CompSol Binary (entry number=44994)']",86.178,86.178,6,6
CCCCCCC,CCC(C)O,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",-3.28,0.014,"[-3.26, -3.2907, -3.2907]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41704)', 'CompSol Binary (entry number=41707)']",100.205,74.123,7,5
CCCCCC,CCC=C,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-2.49,0.001,"[-2.49, -2.4922]","['Abraham Paper (A32)', 'CompSol Binary (entry number=44882)']",86.178,56.108,6,4
CCCCCCC,CCC=C,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-2.48,0.0,"[-2.48, -2.4805]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41572)']",100.205,56.108,7,4
CCCCCCCC,CCC=C,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-2.45,0.001,"[-2.45, -2.4527]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54031)']",114.232,56.108,8,4
CCCCCCCCCC,CCC=C,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-2.42,0.0,"[-2.42, -2.4205]","['Abraham Paper (A32)', 'CompSol Binary (entry number=36946)']",142.286,56.108,10,4
CCCCCCC,CCC1=CC=CC=C1,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.36,0.038,"[-5.31, -5.4177, -5.3706, -5.3713, -5.3243]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42315)', 'CompSol Binary (entry number=42316)', 'CompSol Binary (entry number=42317)', 'CompSol Binary (entry number=42350)']",100.205,106.168,7,8
CCCCCC,CCC1CCCCC1,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.42,0.007,"[-5.42, -5.4301, -5.4119]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45320)', 'CompSol Binary (entry number=45321)']",86.178,112.216,6,8
CCCCCCC,CCC1CCCCC1,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.39,0.018,"[-5.37, -5.4108, -5.3763]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42354)', 'CompSol Binary (entry number=42355)']",100.205,112.216,7,8
CCCCCCCC,CCC1CCCCC1,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.38,0.007,"[-5.37, -5.3834]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54298)']",114.232,112.216,8,8
CCCCCCCCCC,CCC1CCCCC1,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.28,0.008,"[-5.27, -5.2684, -5.287]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37085)', 'CompSol Binary (entry number=37086)']",142.286,112.216,10,8
CCCCCC,CCCC,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.55,0.001,"[-2.55, -2.5484]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45212)']",86.178,58.124,6,4
CCCCCCC,CCCC,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.54,0.006,"[-2.53, -2.5419]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42165)']",100.205,58.124,7,4
CCCCCCCC,CCCC,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.49,0.022,"[-2.5, -2.5009, -2.4545]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54209)', 'CompSol Binary (entry number=54210)']",114.232,58.124,8,4
CCCCCCCCCC,CCCC,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.43,0.013,"[-2.44, -2.442, -2.4373, -2.4107]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37045)', 'CompSol Binary (entry number=37046)', 'CompSol Binary (entry number=37047)']",142.286,58.124,10,4
CCCCCC,CCCC(C)C,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.87,0.02,"[-3.85, -3.8953, -3.8561]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45088)', 'CompSol Binary (entry number=45089)']",86.178,86.178,6,6
CCCCCCC,CCCC(C)C,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.78,0.019,"[-3.77, -3.8087, -3.7666]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41828)', 'CompSol Binary (entry number=41829)']",100.205,86.178,7,6
CCCCCCCC,CCCC(C)C,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.71,0.001,"[-3.71, -3.7129]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54118)']",114.232,86.178,8,6
CCCCCCCCCC,CCCC(C)C,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.63,0.018,"[-3.62, -3.6595, -3.6212]","['Abraham Paper (A32)', 'CompSol Binary (entry number=36994)', 'CompSol Binary (entry number=36998)']",142.286,86.178,10,6
CCCCCC,CCCCC,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.36,0.014,"[-3.33, -3.369, -3.3635, -3.3606, -3.3596, -3.3554, -3.3703, -3.3371]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45541)', 'CompSol Binary (entry number=45542)', 'CompSol Binary (entry number=45543)', 'CompSol Binary (entry number=45544)', 'CompSol Binary (entry number=45545)', 'CompSol Binary (entry number=45549)', 'CompSol Binary (entry number=45550)']",86.178,72.151,6,5
CCCCCCC,CCCCC,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.27,0.034,"[-3.27, -3.2192, -3.3153, -3.2707]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42658)', 'CompSol Binary (entry number=42660)', 'CompSol Binary (entry number=42661)']",100.205,72.151,7,5
CCCCCCCC,CCCCC,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.24,0.039,"[-3.21, -3.2173, -3.2968]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54441)', 'CompSol Binary (entry number=54444)']",114.232,72.151,8,5
CCCCCCCCCC,CCCCC,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.16,0.027,"[-3.12, -3.1719, -3.1816]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37170)', 'CompSol Binary (entry number=37171)']",142.286,72.151,10,5
CCCCCCC,CCCCCC,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.97,0.015,"[-3.96, -3.961, -3.9667, -3.9842, -3.9991]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42375)', 'CompSol Binary (entry number=42378)', 'CompSol Binary (entry number=42379)', 'CompSol Binary (entry number=42382)']",100.205,86.178,7,6
CCCCCCCC,CCCCCC,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.92,0.027,"[-3.9, -3.9073, -3.9609]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54324)', 'CompSol Binary (entry number=54327)']",114.232,86.178,8,6
CCCCCCCCCC,CCCCCC,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.83,0.021,"[-3.81, -3.8216, -3.8595]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37094)', 'CompSol Binary (entry number=37099)']",142.286,86.178,10,6
CCCCCC,CCCCCCC,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.77,0.011,"[-4.77, -4.7547, -4.7827]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45359)', 'CompSol Binary (entry number=45360)']",86.178,100.205,6,7
CCCCCCCC,CCCCCCC,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.62,0.023,"[-4.6, -4.6522, -4.6101]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54306)', 'CompSol Binary (entry number=54311)']",114.232,100.205,8,7
CCCCCCCCCC,CCCCCCC,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.53,0.024,"[-4.5, -4.5419, -4.5575]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37088)', 'CompSol Binary (entry number=37090)']",142.286,100.205,10,7
CCCCCCC,CCCCCCCC,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.37,0.019,"[-5.35, -5.3663, -5.3817, -5.3551, -5.4011]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42649)', 'CompSol Binary (entry number=42650)', 'CompSol Binary (entry number=42651)', 'CompSol Binary (entry number=42652)']",100.205,114.232,7,8
CCCCCC,CCCCCCCCC,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-6.12,0.031,"[-6.15, -6.0813, -6.143]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45525)', 'CompSol Binary (entry number=45526)']",86.178,128.259,6,9
CCCCCCC,CCCCCCCCC,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-6.06,0.009,"[-6.07, -6.0486, -6.0597]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42639)', 'CompSol Binary (entry number=42640)']",100.205,128.259,7,9
CCCCCCCC,CCCCCCCCC,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.98,0.006,"[-5.99, -5.9766, -5.9783]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54424)', 'CompSol Binary (entry number=54425)']",114.232,128.259,8,9
CCCCCCCCCC,CCCCCCCCC,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.88,0.045,"[-5.93, -5.8221, -5.8992]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37158)', 'CompSol Binary (entry number=37159)']",142.286,128.259,10,9
CCCCCCC,CCCCCCCCN,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",-6.96,0.079,"[-6.88, -7.0382]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41621)']",100.205,129.247,7,9
CCCCCCC,CCCCCCCCO,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",-6.38,0.029,"[-6.41, -6.3511]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41622)']",100.205,130.231,7,9
CCCCCCC,CCCCCCCN,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3",-6.22,0.05,"[-6.17, -6.2699]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41593)']",100.205,115.22,7,8
CCCCCC,CCCCCCl,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3",-4.76,0.023,"[-4.78, -4.7734, -4.7286]","['Abraham Paper (A32)', 'CompSol Binary (entry number=44911)', 'CompSol Binary (entry number=44912)']",86.178,106.596,6,6
CCCCCCC,CCCCCCN,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3",-5.51,0.07,"[-5.44, -5.5794]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41597)']",100.205,101.193,7,7
CCCCCC,CCCCCl,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",-4.05,0.02,"[-4.02, -4.0655, -4.0589]","['Abraham Paper (A32)', 'CompSol Binary (entry number=44900)', 'CompSol Binary (entry number=44901)']",86.178,92.569,6,5
CCCCCCC,CCCCCN,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",-4.79,0.041,"[-4.75, -4.8323]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41625)']",100.205,87.166,7,6
CCCCCCC,CCCCl,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3",-3.27,0.018,"[-3.29, -3.2534]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41591)']",100.205,78.542,7,4
CCCCCC,CCI,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.73,0.025,"[-3.7, -3.7501]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45376)']",86.178,155.966,6,3
CCCCCC,CCOC(C)(C)C,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",-4.07,0.002,"[-4.07, -4.0655]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45040)']",86.178,102.177,6,7
CCCCCCC,CCOC(C)(C)C,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",-3.98,0.002,"[-3.98, -3.9833]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41753)']",100.205,102.177,7,7
CCCCCC,CSC,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/C2H6S/c1-3-2/h1-2H3,-2.97,0.001,"[-2.97, -2.9689]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45625)']",86.178,62.137,6,3
CCCCCC,FS(F)(F)(F)(F)F,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/F6S/c1-7(2,3,4,5)6",-0.41,0.01,"[-0.4, -0.4205]","['Abraham Paper (A32)', 'CompSol Binary (entry number=44818)']",86.178,146.055,6,7
CCCCCCC,FS(F)(F)(F)(F)F,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/F6S/c1-7(2,3,4,5)6",-0.32,0.008,"[-0.31, -0.3263]","['Abraham Paper (A32)', 'CompSol Binary (entry number=41431)']",100.205,146.055,7,7
CCCCCCCC,FS(F)(F)(F)(F)F,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/F6S/c1-7(2,3,4,5)6",-0.23,0.009,"[-0.22, -0.2371]","['Abraham Paper (A32)', 'CompSol Binary (entry number=53974)']",114.232,146.055,8,7
CCCCCCCCCC,FS(F)(F)(F)(F)F,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","InChI=1/F6S/c1-7(2,3,4,5)6",-0.06,0.005,"[-0.06, -0.0694]","['Abraham Paper (A32)', 'CompSol Binary (entry number=36904)']",142.286,146.055,10,7
CCCCCC,N#N,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/N2/c1-2,0.8,0.0,"[0.8, 0.7995]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45518)']",86.178,28.014,6,2
CCCCCCC,N#N,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI=1/N2/c1-2,0.88,0.002,"[0.88, 0.8768]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42633)']",100.205,28.014,7,2
CCCCCCCC,N#N,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",InChI=1/N2/c1-2,0.97,0.003,"[0.97, 0.9631]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54419)']",114.232,28.014,8,2
CCCCCCCCCC,N#N,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",InChI=1/N2/c1-2,1.09,0.003,"[1.09, 1.0844]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37154)']",142.286,28.014,10,2
CCCCCC,O,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/H2O/h1H2,-0.67,0.114,"[-0.74, -0.7541, -0.6579, -0.8147, -0.4906, -0.5573]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45674)', 'CompSol Binary (entry number=45680)', 'CompSol Binary (entry number=45681)', 'CompSol Binary (entry number=45684)', 'CompSol Binary (entry number=45685)']",86.178,18.015,6,1
CCCCCCC,O,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI=1/H2O/h1H2,-0.72,0.138,"[-0.59, -0.7788, -0.8863, -0.5249, -0.5865, -0.7551, -0.8868]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42718)', 'CompSol Binary (entry number=42723)', 'CompSol Binary (entry number=42724)', 'CompSol Binary (entry number=42728)', 'CompSol Binary (entry number=42729)', 'CompSol Binary (entry number=42731)']",100.205,18.015,7,1
CCCCCCCC,O,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",InChI=1/H2O/h1H2,-0.73,0.143,"[-0.68, -0.8682, -0.8565, -0.5208]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54479)', 'CompSol Binary (entry number=54487)', 'CompSol Binary (entry number=54488)']",114.232,18.015,8,1
CCCCCCCCCC,O,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",InChI=1/H2O/h1H2,-0.48,0.003,"[-0.48, -0.4867]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37187)']",142.286,18.015,10,1
CCCCCC,O=O,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/O2/c1-2,0.59,0.007,"[0.58, 0.5814, 0.5933, 0.5952]","['Abraham Paper (A32)', 'CompSol Binary (entry number=45536)', 'CompSol Binary (entry number=45537)', 'CompSol Binary (entry number=45538)']",86.178,31.998,6,2
CCCCCCC,O=O,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI=1/O2/c1-2,0.64,0.0,"[0.64, 0.6398]","['Abraham Paper (A32)', 'CompSol Binary (entry number=42653)']",100.205,31.998,7,2
CCCCCCCC,O=O,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",InChI=1/O2/c1-2,0.7,0.002,"[0.7, 0.6953]","['Abraham Paper (A32)', 'CompSol Binary (entry number=54429)']",114.232,31.998,8,2
CCCCCCCCCC,O=O,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",InChI=1/O2/c1-2,0.77,0.001,"[0.77, 0.7685]","['Abraham Paper (A32)', 'CompSol Binary (entry number=37169)']",142.286,31.998,10,2
O1CCOCC1,C[N+](=O)[O-],InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.08,0.023,"[-5.06, -5.0683, -5.1117]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7969)', 'CompSol Binary (entry number=7970)']",88.106,61.04,6,4
O1CCOCC1,C=C,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,InChI=1/C2H4/c1-2/h1-2H2,-0.58,0.012,"[-0.59, -0.5656]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7877)']",88.106,28.054,6,2
O1CCOCC1,C1=CC=CC=C1,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.53,0.003,"[-4.53, -4.5244]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7815)']",88.106,78.114,6,6
O1CCCC1,C1CCCCC1,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.23,0.033,"[-4.27, -4.1898, -4.2201]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59684)', 'CompSol Binary (entry number=59685)']",72.107,84.162,5,6
O1CCOCC1,C1CCCCC1,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.66,0.056,"[-3.62, -3.6162, -3.7366]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7851)', 'CompSol Binary (entry number=7852)']",88.106,84.162,6,6
O1CCCC1,CC(C)(C)C1=CC=CC=C1,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3",-6.93,0.007,"[-6.94, -6.9266]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59416)']",72.107,134.222,5,10
O1CCCC1,CC(C)C(C)C(C)C,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.92,0.033,"[-4.9, -4.9645, -4.889]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59528)', 'CompSol Binary (entry number=59529)']",72.107,114.232,5,8
O1CCOCC1,CC(C)C(C)C(C)C,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.17,0.069,"[-4.12, -4.1172, -4.2641]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7653)', 'CompSol Binary (entry number=7654)']",88.106,114.232,6,8
O1CCCC1,CC(C)C1=CC=CC=C1,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",-6.5,0.014,"[-6.51, -6.4821]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59417)']",72.107,120.195,5,9
O1CCCC1,CC(C)CC(C)C,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.15,0.026,"[-4.13, -4.1313, -4.1858]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59530)', 'CompSol Binary (entry number=59531)']",72.107,100.205,5,7
O1CCOCC1,CC(C)CC(C)C,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.39,0.074,"[-3.34, -3.3403, -3.4973]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7655)', 'CompSol Binary (entry number=7656)']",88.106,100.205,6,7
O1CCCC1,CC(C)CCC(C)C,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.85,0.041,"[-4.82, -4.8178, -4.905]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59532)', 'CompSol Binary (entry number=59533)']",72.107,114.232,5,8
O1CCOCC1,CC(C)CCC(C)C,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.04,0.074,"[-3.98, -3.9907, -4.1414]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7657)', 'CompSol Binary (entry number=7658)']",88.106,114.232,6,8
O1CCCC1,CC(C)O,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-4.75,0.039,"[-4.69, -4.7761, -4.7704]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59599)', 'CompSol Binary (entry number=59602)']",72.107,60.096,5,4
O1CCOCC1,CC#N,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,InChI=1/C2H3N/c1-2-3/h1H3,-4.45,0.071,"[-4.38, -4.5218]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7798)']",88.106,41.053,6,3
O1CCOCC1,CC1=CC=CC=C1,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.15,0.068,"[-5.2, -5.0534, -5.1969]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7906)', 'CompSol Binary (entry number=7912)']",88.106,92.141,6,7
O1CCOCC1,CCC(=O)C,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.45,0.025,"[-4.47, -4.4669, -4.416]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7671)', 'CompSol Binary (entry number=7672)']",88.106,72.107,6,5
O1CCCC1,CCC1=CC=CC=C1,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-6.03,0.005,"[-6.04, -6.0293, -6.0293]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59706)', 'CompSol Binary (entry number=59707)']",72.107,106.168,5,8
O1CCCC1,CCC1CCCCC1,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.38,0.044,"[-5.35, -5.4407, -5.3437]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59708)', 'CompSol Binary (entry number=59709)']",72.107,112.216,5,8
O1CCOCC1,CCC1CCCCC1,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.67,0.062,"[-4.62, -4.7564, -4.6295]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7878)', 'CompSol Binary (entry number=7879)']",88.106,112.216,6,8
O1CCCC1,CCCC(C)C,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.7,0.034,"[-3.68, -3.6766, -3.7507]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59597)', 'CompSol Binary (entry number=59598)']",72.107,86.178,5,6
O1CCOCC1,CCCC(C)C,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.03,0.053,"[-2.99, -2.9918, -3.1025]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7695)', 'CompSol Binary (entry number=7696)']",88.106,86.178,6,6
O1CCCC1,CCCC1=CC=CC=C1,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",-6.63,0.008,"[-6.64, -6.6231, -6.6231]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59797)', 'CompSol Binary (entry number=59798)']",72.107,120.195,5,9
O1CCCC1,CCCCC,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.22,0.059,"[-3.18, -3.3054, -3.1796]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59789)', 'CompSol Binary (entry number=59790)']",72.107,72.151,5,5
O1CCOCC1,CCCCC,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.6,0.031,"[-2.58, -2.5737, -2.6426]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7977)', 'CompSol Binary (entry number=7978)']",88.106,72.151,6,5
O1CCCC1,CCCCCC,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.9,0.039,"[-3.87, -3.8656, -3.9514]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59733)', 'CompSol Binary (entry number=59734)']",72.107,86.178,5,6
O1CCOCC1,CCCCCC,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.22,0.056,"[-3.18, -3.2972, -3.1773]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7890)', 'CompSol Binary (entry number=7891)']",88.106,86.178,6,6
O1CCCC1,CCCCCCC,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.58,0.038,"[-4.56, -4.6377, -4.5533]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59714)', 'CompSol Binary (entry number=59719)']",72.107,100.205,5,7
O1CCOCC1,CCCCCCC,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.86,0.062,"[-3.81, -3.8161, -3.9444]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7886)', 'CompSol Binary (entry number=7887)']",88.106,100.205,6,7
O1CCOCC1,CCCCCCCC,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.49,0.068,"[-4.42, -4.596, -4.5294, -4.42, -4.4719]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7973)', 'CompSol Binary (entry number=7974)', 'CompSol Binary (entry number=7975)', 'CompSol Binary (entry number=7976)']",88.106,114.232,6,8
O1CCCC1,CCCCCCCCC,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.94,0.042,"[-5.92, -5.9034, -5.999]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59778)', 'CompSol Binary (entry number=59779)']",72.107,128.259,5,9
O1CCOCC1,CCCCCCCCC,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.1,0.102,"[-5.03, -5.0201, -5.2418]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7971)', 'CompSol Binary (entry number=7972)']",88.106,128.259,6,9
O1CCCC1,CCCCCCl,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3",-5.67,0.001,"[-5.67, -5.6679]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59495)']",72.107,106.596,5,6
O1CCOCC1,CCCCCCl,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3",-4.94,0.104,"[-4.84, -5.0487]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7630)']",88.106,106.596,6,6
O1CCOCC1,CCCCN,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H3",-4.48,0.099,"[-4.34, -4.5508, -4.5507]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7597)', 'CompSol Binary (entry number=7598)']",88.106,73.139,6,5
O1CCCC1,CCCO,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-5.22,0.04,"[-5.18, -5.2607]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59525)']",72.107,60.096,5,4
O1CCCC1,CCN(CC)CC,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.59,0.007,"[-4.6, -4.5863]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59775)']",72.107,101.193,5,7
O1CCOCC1,CCN(CC)CC,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.06,0.008,"[-4.07, -4.055]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7914)']",88.106,101.193,6,7
O1CCOCC1,CCO,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.36,0.071,"[-4.31, -4.3197, -4.465]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7875)', 'CompSol Binary (entry number=7876)']",88.106,46.069,6,3
O1CCCC1,CO,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/CH4O/c1-2/h2H,1H3",-3.88,0.009,"[-3.87, -3.888]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59742)']",72.107,32.042,5,2
O1CCOCC1,FS(F)(F)(F)(F)F,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/F6S/c1-7(2,3,4,5)6",0.52,0.006,"[0.53, 0.5187]","['Abraham Paper (A33)', 'CompSol Binary (entry number=7589)']",88.106,146.055,6,7
O1CCOCC1,O,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,InChI=1/H2O/h1H2,-4.37,0.152,"[-4.22, -4.5238]","['Abraham Paper (A33)', 'CompSol Binary (entry number=8003)']",88.106,18.015,6,1
O1CCCC1,O=S=O,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,InChI=1/O2S/c1-3-2,-3.93,0.001,"[-3.93, -3.9314]","['Abraham Paper (A33)', 'CompSol Binary (entry number=59806)']",72.107,64.065,5,3
ClCCCl,C[N+](=O)[O-],InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.9,0.044,"[-4.87, -4.87, -4.9627]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4606)']",98.96,61.04,4,4
ClCCCl,C1=CC=CC=C1,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.59,0.046,"[-4.53, -4.53, -4.6348, -4.627, -4.6214, -4.6261]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4387)', 'CompSol Binary (entry number=4388)', 'CompSol Binary (entry number=4389)', 'CompSol Binary (entry number=4390)']",98.96,78.114,4,6
ClCCCl,C1CCCCC1,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.93,0.118,"[-3.81, -3.81, -4.0723, -4.0526, -3.8159, -4.0104]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4467)', 'CompSol Binary (entry number=4468)', 'CompSol Binary (entry number=4482)', 'CompSol Binary (entry number=4483)']",98.96,84.162,4,6
ClCCCl,CC(C)(C)Cl,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.69,0.174,"[-3.57, -3.57, -3.939]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4340)']",98.96,92.569,4,5
ClCCCl,CC(C)C(C)C(C)C,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.4,0.091,"[-4.35, -4.35, -4.3481, -4.5593]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4324)', 'CompSol Binary (entry number=4325)']",98.96,114.232,4,8
ClCCCl,CC(C)CC(C)C,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.63,0.082,"[-3.59, -3.59, -3.7758, -3.5818]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4326)', 'CompSol Binary (entry number=4327)']",98.96,100.205,4,7
ClCCCl,CC(C)CCC(C)C,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.29,0.1,"[-4.23, -4.23, -4.4596, -4.227]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4328)', 'CompSol Binary (entry number=4329)']",98.96,114.232,4,8
ClCCCl,CC1=CC=CC=C1,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.3,0.014,"[-5.31, -5.31, -5.2797]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4585)']",98.96,92.141,4,7
ClCCCl,CCC(=O)C,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.97,0.001,"[-4.97, -4.97, -4.9726]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4337)']",98.96,72.107,4,5
ClCCCl,CCC1CCCCC1,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.91,0.063,"[-4.87, -4.87, -4.8672, -5.0143]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4518)', 'CompSol Binary (entry number=4519)']",98.96,112.216,4,8
ClCCCl,CCCC(C)C,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.24,0.08,"[-3.19, -3.19, -3.375, -3.1883]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4353)', 'CompSol Binary (entry number=4354)']",98.96,86.178,4,6
ClCCCl,CCCCC,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.77,0.093,"[-2.71, -2.71, -2.7386, -2.9334]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4614)', 'CompSol Binary (entry number=4615)']",98.96,72.151,4,5
ClCCCl,CCCCCC,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.45,0.083,"[-3.42, -3.42, -3.5912, -3.3758]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4527)', 'CompSol Binary (entry number=4531)']",98.96,86.178,4,6
ClCCCl,CCCCCCC,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.09,0.074,"[-4.07, -4.07, -4.0219, -4.2178]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4521)', 'CompSol Binary (entry number=4525)']",98.96,100.205,4,7
ClCCCl,CCCCCCCC,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.71,0.05,"[-4.69, -4.69, -4.6575, -4.8038, -4.7101]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4610)', 'CompSol Binary (entry number=4611)', 'CompSol Binary (entry number=4612)']",98.96,114.232,4,8
ClCCCl,CCCCCCCCC,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.32,0.039,"[-5.31, -5.31, -5.3893, -5.2873]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4607)', 'CompSol Binary (entry number=4608)']",98.96,128.259,4,9
ClCCCl,CCI,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.2,0.006,"[-4.2, -4.2, -4.2127]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4537)']",98.96,155.966,4,3
ClCCCl,CCN(CC)CC,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.38,0.004,"[-4.38, -4.38, -4.3707]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4590)']",98.96,101.193,4,7
ClCCCl,COC(=O)OC,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3,-5.04,0.028,"[-5.06, -5.06, -5.07, -4.9993, -5.0061, -5.0214]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4457)', 'CompSol Binary (entry number=4458)', 'CompSol Binary (entry number=4459)', 'CompSol Binary (entry number=4460)']",98.96,90.078,4,6
ClCCCl,O=S=O,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,InChI=1/O2S/c1-3-2,-2.55,0.004,"[-2.55, -2.55, -2.5409]","['Abraham Paper (A34)', 'Abraham Paper (A7)', 'CompSol Binary (entry number=4622)']",98.96,64.065,4,3
O,C(CCl)CCl,InChI=1/H2O/h1H2,InChI=1/C3H6Cl2/c4-2-1-3-5/h1-3H2,-1.89,0.004,"[-1.9, -1.89, -1.8943]","['Abraham Paper (A4)', 'FreeSolv (entry number=476)', 'CompSol Binary (entry number=62504)']",18.015,112.987,1,5
C1CCCCC1=O,C1=CC=CC=C1,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.55,0.05,"[-4.5, -4.6004]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36465)']",98.145,78.114,7,6
O,C1C=CCC=C1,InChI=1/H2O/h1H2,"InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2",-0.67,0.132,"[-0.8, -0.5357]","['Abraham Paper (A4)', 'CompSol Binary (entry number=62580)']",18.015,80.13,1,6
C1CCCCC1=O,C1CCCCC1,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.85,0.039,"[-3.84, -3.9067, -3.8594, -3.7987]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36480)', 'CompSol Binary (entry number=36489)', 'CompSol Binary (entry number=36492)']",98.145,84.162,7,6
C1CCCCC1=O,CC(=C)C=C,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-3.22,0.032,"[-3.19, -3.254]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36440)']",98.145,68.119,7,5
C1CCCCC1=O,CC(C)C(C)C(C)C,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.32,0.023,"[-4.3, -4.2978, -4.3479]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36426)', 'CompSol Binary (entry number=36427)']",98.145,114.232,7,8
C1CCCCC1=O,CC(C)CC(C)C,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.56,0.026,"[-3.54, -3.5397, -3.596]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36428)', 'CompSol Binary (entry number=36429)']",98.145,100.205,7,7
C1CCCCC1=O,CC(C)CCC(C)C,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.2,0.027,"[-4.18, -4.2376, -4.1798]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36430)', 'CompSol Binary (entry number=36431)']",98.145,114.232,7,8
C1CCCCC1=O,CC=C(C)C,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-3.09,0.002,"[-3.09, -3.0862]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36442)']",98.145,70.135,7,5
C1CCCCC1=O,CCC(C)C,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",-2.58,0.001,"[-2.58, -2.5818]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36444)']",98.145,72.151,7,5
C1CCCCC1=O,CCC1CCCCC1,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.85,0.016,"[-4.84, -4.8726, -4.838]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36520)', 'CompSol Binary (entry number=36521)']",98.145,112.216,7,8
C1CCCCC1=O,CCCC(C)C,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.16,0.03,"[-3.14, -3.1428, -3.2049]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36445)', 'CompSol Binary (entry number=36446)']",98.145,86.178,7,6
C1CCCCC1=O,CCCCC,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.73,0.028,"[-2.7, -2.7529, -2.6959, -2.7531]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36556)', 'CompSol Binary (entry number=36558)', 'CompSol Binary (entry number=36559)']",98.145,72.151,7,5
C1CCCCC1=O,CCCCCC,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.37,0.04,"[-3.33, -3.3979, -3.3247, -3.4153]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36528)', 'CompSol Binary (entry number=36530)', 'CompSol Binary (entry number=36531)']",98.145,86.178,7,6
C1CCCCC1=O,CCCCCCC,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.0,0.024,"[-4.02, -4.0203, -3.97]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36526)', 'CompSol Binary (entry number=36527)']",98.145,100.205,7,7
C1CCCCC1=O,CCCCCCCCC,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.24,0.006,"[-5.25, -5.2357, -5.2457]","['Abraham Paper (A4)', 'CompSol Binary (entry number=36550)', 'CompSol Binary (entry number=36551)']",98.145,128.259,7,9
O,C1=CC=C(C(=C1)N)[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",-7.43,0.107,"[-7.38, -7.38, -7.38, -7.38, -7.37, -7.6655]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'FreeSolv (entry number=358)', 'CompSol Binary (entry number=64199)']",18.015,138.126,1,10
c1ccccc1Cl,C1=CC=CC=C1,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.44,0.024,"[-4.42, -4.4681]","['Abraham Paper (A6)', 'CompSol Binary (entry number=34928)']",112.559,78.114,7,6
c1ccccc1Cl,C1CCCCC1,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.22,0.133,"[-4.41, -4.152, -4.1085]","['Abraham Paper (A6)', 'CompSol Binary (entry number=34966)', 'CompSol Binary (entry number=34967)']",112.559,84.162,7,6
c1ccccc1Cl,CC(C)C(C)C(C)C,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.84,0.137,"[-5.03, -4.7163, -4.7698]","['Abraham Paper (A6)', 'CompSol Binary (entry number=34859)', 'CompSol Binary (entry number=34860)']",112.559,114.232,7,8
c1ccccc1Cl,CC(C)CC(C)C,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.04,0.141,"[-4.24, -3.9163, -3.9722]","['Abraham Paper (A6)', 'CompSol Binary (entry number=34861)', 'CompSol Binary (entry number=34862)']",112.559,100.205,7,7
c1ccccc1Cl,CC(C)CCC(C)C,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.75,0.155,"[-4.97, -4.6162, -4.6713]","['Abraham Paper (A6)', 'CompSol Binary (entry number=34863)', 'CompSol Binary (entry number=34864)']",112.559,114.232,7,8
c1ccccc1Cl,CCC1CCCCC1,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.37,0.124,"[-5.54, -5.2591, -5.298]","['Abraham Paper (A6)', 'CompSol Binary (entry number=34994)', 'CompSol Binary (entry number=34995)']",112.559,112.216,7,8
c1ccccc1Cl,CCCC(C)C,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.62,0.124,"[-3.79, -3.5037, -3.5614]","['Abraham Paper (A6)', 'CompSol Binary (entry number=34893)', 'CompSol Binary (entry number=34894)']",112.559,86.178,7,6
c1ccccc1Cl,CCCCC,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.14,0.122,"[-3.31, -3.0263, -3.0845]","['Abraham Paper (A6)', 'CompSol Binary (entry number=35051)', 'CompSol Binary (entry number=35052)']",112.559,72.151,7,5
c1ccccc1Cl,CCCCCC,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.85,0.126,"[-4.02, -3.7268, -3.7895]","['Abraham Paper (A6)', 'CompSol Binary (entry number=35007)', 'CompSol Binary (entry number=35008)']",112.559,86.178,7,6
c1ccccc1Cl,CCCCCCC,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.56,0.124,"[-4.73, -4.441, -4.5043]","['Abraham Paper (A6)', 'CompSol Binary (entry number=35005)', 'CompSol Binary (entry number=35006)']",112.559,100.205,7,7
c1ccccc1Cl,CCCCCCCCC,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.97,0.141,"[-6.17, -5.842, -5.9093]","['Abraham Paper (A6)', 'CompSol Binary (entry number=35044)', 'CompSol Binary (entry number=35045)']",112.559,128.259,7,9
c1ccccc1Cl,CCI,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.22,0.051,"[-4.17, -4.2728]","['Abraham Paper (A6)', 'CompSol Binary (entry number=35009)']",112.559,155.966,7,3
c1ccccc1Br,CCI,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.23,0.006,"[-4.22, -4.2311]","['Abraham Paper (A6)', 'CompSol Binary (entry number=34038)']",157.01,155.966,7,3
c1ccccc1I,CCI,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.29,0.007,"[-4.28, -4.2941]","['Abraham Paper (A6)', 'CompSol Binary (entry number=46267)']",204.01,155.966,7,3
c1ccccc1Cl,CCN(CC)CC,InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.56,0.008,"[-4.57, -4.5538]","['Abraham Paper (A6)', 'CompSol Binary (entry number=35037)']",112.559,101.193,7,7
c1ccccc1Br,CCN(CC)CC,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.47,0.004,"[-4.47, -4.4621]","['Abraham Paper (A6)', 'CompSol Binary (entry number=34042)']",157.01,101.193,7,7
c1ccccc1I,CCN(CC)CC,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.33,0.006,"[-4.34, -4.3286]","['Abraham Paper (A6)', 'CompSol Binary (entry number=46270)']",204.01,101.193,7,7
ClC(Cl)(Cl)Cl,[N]=O,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/NO/c1-2,0.62,0.011,"[0.61, 0.6324]","['Abraham Paper (A7)', 'CompSol Binary (entry number=58154)']",153.823,30.006,5,2
ClC(Cl)(Cl)Cl,C(=S)=S,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/CS2/c2-1-3,-3.62,0.012,"[-3.63, -3.6447, -3.6164, -3.6093, -3.6203]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57794)', 'CompSol Binary (entry number=57795)', 'CompSol Binary (entry number=57796)', 'CompSol Binary (entry number=57797)']",153.823,76.145,5,3
ClC(Cl)Cl,C(Cl)(Cl)(Cl)Cl,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/CCl4/c2-1(3,4)5",-4.43,0.014,"[-4.43, -4.4407, -4.4328, -4.4159, -4.4241, -4.4147, -4.4058, -4.4543, -4.4357, -4.4466]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61573)', 'CompSol Binary (entry number=61574)', 'CompSol Binary (entry number=61575)', 'CompSol Binary (entry number=61576)', 'CompSol Binary (entry number=61577)', 'CompSol Binary (entry number=61578)', 'CompSol Binary (entry number=61579)', 'CompSol Binary (entry number=61580)', 'CompSol Binary (entry number=61581)']",119.378,153.823,4,5
ClC(Cl)(Cl)Cl,C(Cl)(Cl)Cl,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/CHCl3/c2-1(3)4/h1H,-4.0,0.009,"[-4.01, -4.0097, -3.9906]","['Abraham Paper (A7)', 'CompSol Binary (entry number=58237)', 'CompSol Binary (entry number=58238)']",153.823,119.378,5,4
ClC(Cl)(Cl)Cl,C(Cl)Br,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/CH2BrCl/c2-1-3/h1H2,-3.93,0.014,"[-3.92, -3.9473]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57790)']",153.823,129.384,5,3
ClC(Cl)Cl,C(Cl)Cl,InChI=1/CHCl3/c2-1(3)4/h1H,InChI=1/CH2Cl2/c2-1-3/h1H2,-3.62,0.046,"[-3.67, -3.577]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61466)']",119.378,84.933,4,3
ClC(Cl)(Cl)Cl,C=C,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/C2H4/c1-2/h1-2H2,-0.78,0.001,"[-0.78, -0.7797, -0.7782]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57921)', 'CompSol Binary (entry number=57922)']",153.823,28.054,5,2
ClC(Cl)(Cl)Cl,C1CCCCC1,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.44,0.042,"[-4.39, -4.493, -4.4338]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57878)', 'CompSol Binary (entry number=57879)']",153.823,84.162,5,6
ClCCl,C1CCCCC1,InChI=1/CH2Cl2/c2-1-3/h1H2,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.1,0.005,"[-4.11, -4.0996, -4.1014]","['Abraham Paper (A7)', 'CompSol Binary (entry number=37621)', 'CompSol Binary (entry number=37622)']",84.933,84.162,3,6
ClC(Cl)(Cl)Cl,C1CCOC1,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-4.28,0.01,"[-4.27, -4.2952, -4.298, -4.2806, -4.2748, -4.2773, -4.272]","['Abraham Paper (A7)', 'CompSol Binary (entry number=58212)', 'CompSol Binary (entry number=58213)', 'CompSol Binary (entry number=58214)', 'CompSol Binary (entry number=58215)', 'CompSol Binary (entry number=58216)', 'CompSol Binary (entry number=58217)']",153.823,72.107,5,5
ClC(Cl)(Cl)Cl,CC,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/C2H6/c1-2/h1-2H3,-1.0,0.002,"[-1.0, -0.9955]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57912)']",153.823,30.07,5,2
ClC(Cl)(Cl)Cl,CC(C)C,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-2.37,0.001,"[-2.37, -2.3685]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57604)']",153.823,58.124,5,4
ClC(Cl)Cl,CC(C)C(C)C(C)C,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.98,0.042,"[-4.95, -4.9503, -5.0397]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61369)', 'CompSol Binary (entry number=61370)']",119.378,114.232,4,8
ClC(Cl)(Cl)Cl,CC(C)C(C)C(C)C,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-5.09,0.026,"[-5.07, -5.068, -5.1236]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57547)', 'CompSol Binary (entry number=57548)']",153.823,114.232,5,8
ClCCl,CC(C)C(C)C(C)C,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.74,0.007,"[-4.73, -4.7345, -4.7455]","['Abraham Paper (A7)', 'CompSol Binary (entry number=37582)', 'CompSol Binary (entry number=37583)']",84.933,114.232,3,8
ClC(Cl)Cl,CC(C)CC(C)C,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.17,0.032,"[-4.15, -4.1527, -4.2191]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61372)', 'CompSol Binary (entry number=61373)']",119.378,100.205,4,7
ClC(Cl)(Cl)Cl,CC(C)CC(C)C,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.29,0.029,"[-4.27, -4.2668, -4.3288]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57563)', 'CompSol Binary (entry number=57564)']",153.823,100.205,5,7
ClCCl,CC(C)CC(C)C,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.96,0.015,"[-3.98, -3.9698, -3.9434]","['Abraham Paper (A7)', 'CompSol Binary (entry number=37584)', 'CompSol Binary (entry number=37585)']",84.933,100.205,3,7
ClC(Cl)Cl,CC(C)CCC(C)C,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.88,0.026,"[-4.86, -4.8642, -4.9172]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61374)', 'CompSol Binary (entry number=61375)']",119.378,114.232,4,8
ClC(Cl)(Cl)Cl,CC(C)CCC(C)C,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-5.01,0.024,"[-4.99, -4.9936, -5.0424]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57565)', 'CompSol Binary (entry number=57566)']",153.823,114.232,5,8
ClCCl,CC(C)CCC(C)C,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.64,0.002,"[-4.64, -4.6432, -4.6382]","['Abraham Paper (A7)', 'CompSol Binary (entry number=37586)', 'CompSol Binary (entry number=37587)']",84.933,114.232,3,8
ClC(Cl)(Cl)Cl,CC=C,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.84,0.001,"[-1.84, -1.8412]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57522)']",153.823,42.081,5,3
ClC(Cl)(Cl)Cl,CCC,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.83,0.004,"[-1.83, -1.8211]","['Abraham Paper (A7)', 'CompSol Binary (entry number=58178)']",153.823,44.097,5,3
ClCCl,CCC(=O)C,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-5.26,0.008,"[-5.27, -5.2532]","['Abraham Paper (A7)', 'CompSol Binary (entry number=37588)']",84.933,72.107,3,5
ClC(Cl)Cl,CCC1CCCCC1,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.46,0.027,"[-5.44, -5.434, -5.4939]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61491)', 'CompSol Binary (entry number=61492)']",119.378,112.216,4,8
ClC(Cl)(Cl)Cl,CCC1CCCCC1,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.58,0.017,"[-5.57, -5.606, -5.5713]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57964)', 'CompSol Binary (entry number=57965)']",153.823,112.216,5,8
ClCCl,CCC1CCCCC1,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.2,0.015,"[-5.21, -5.2124, -5.1799]","['Abraham Paper (A7)', 'CompSol Binary (entry number=37625)', 'CompSol Binary (entry number=37626)']",84.933,112.216,3,8
ClC(Cl)(Cl)Cl,CCCC,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.67,0.001,"[-2.67, -2.6689]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57793)']",153.823,58.124,5,4
ClC(Cl)Cl,CCCC(C)C,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.72,0.027,"[-3.7, -3.7008, -3.7583]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61383)', 'CompSol Binary (entry number=61384)']",119.378,86.178,4,6
ClC(Cl)(Cl)Cl,CCCC(C)C,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.85,0.03,"[-3.83, -3.8315, -3.8934]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57602)', 'CompSol Binary (entry number=57603)']",153.823,86.178,5,6
ClCCl,CCCC(C)C,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.54,0.016,"[-3.53, -3.533, -3.5651]","['Abraham Paper (A7)', 'CompSol Binary (entry number=37590)', 'CompSol Binary (entry number=37591)']",84.933,86.178,3,6
ClC(Cl)Cl,CCCCC,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.23,0.04,"[-3.22, -3.2224, -3.2868, -3.1731]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61560)', 'CompSol Binary (entry number=61561)', 'CompSol Binary (entry number=61562)']",119.378,72.151,4,5
ClC(Cl)(Cl)Cl,CCCCC,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.32,0.071,"[-3.22, -3.3411, -3.3893]","['Abraham Paper (A7)', 'CompSol Binary (entry number=58173)', 'CompSol Binary (entry number=58174)']",153.823,72.151,5,5
ClCCl,CCCCC,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.07,0.014,"[-3.06, -3.0593, -3.0895]","['Abraham Paper (A7)', 'CompSol Binary (entry number=37657)', 'CompSol Binary (entry number=37658)']",84.933,72.151,3,5
ClC(Cl)Cl,CCCCCC,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.94,0.026,"[-3.92, -3.9753, -3.9209]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61509)', 'CompSol Binary (entry number=61514)']",119.378,86.178,4,6
ClC(Cl)(Cl)Cl,CCCCCC,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-4.08,0.026,"[-4.07, -4.0517, -4.1126]","['Abraham Paper (A7)', 'CompSol Binary (entry number=58004)', 'CompSol Binary (entry number=58023)']",153.823,86.178,5,6
ClCCl,CCCCCC,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.75,0.006,"[-3.75, -3.7428, -3.757]","['Abraham Paper (A7)', 'CompSol Binary (entry number=37629)', 'CompSol Binary (entry number=37630)']",84.933,86.178,3,6
ClCCCC,CCCCCC,"InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.91,0.054,"[-3.86, -3.9683]","['Abraham Paper (A7)', 'CompSol Binary (entry number=9583)']",92.569,86.178,5,6
ClC(Cl)Cl,CCCCCCC,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.64,0.03,"[-4.62, -4.6264, -4.6869]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61504)', 'CompSol Binary (entry number=61505)']",119.378,100.205,4,7
ClC(Cl)(Cl)Cl,CCCCCCC,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.81,0.041,"[-4.75, -4.7702, -4.8629, -4.8321, -4.8124]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57983)', 'CompSol Binary (entry number=57984)', 'CompSol Binary (entry number=57985)', 'CompSol Binary (entry number=58000)']",153.823,100.205,5,7
ClCCl,CCCCCCC,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.45,0.012,"[-4.46, -4.4534, -4.4329]","['Abraham Paper (A7)', 'CompSol Binary (entry number=37627)', 'CompSol Binary (entry number=37628)']",84.933,100.205,3,7
ClC(Cl)Cl,CCCCCCCCC,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-6.04,0.028,"[-6.03, -6.0136, -6.0792]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61554)', 'CompSol Binary (entry number=61555)']",119.378,128.259,4,9
ClC(Cl)(Cl)Cl,CCCCCCCCC,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-6.2,0.011,"[-6.21, -6.1875, -6.2116]","['Abraham Paper (A7)', 'CompSol Binary (entry number=58162)', 'CompSol Binary (entry number=58163)']",153.823,128.259,5,9
ClCCl,CCCCCCCCC,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.72,0.017,"[-5.74, -5.6997, -5.7306]","['Abraham Paper (A7)', 'CompSol Binary (entry number=37646)', 'CompSol Binary (entry number=37647)']",84.933,128.259,3,9
ClCCCC,CCI,"InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.15,0.03,"[-4.11, -4.1652, -4.1801]","['Abraham Paper (A7)', 'CompSol Binary (entry number=9589)', 'CompSol Binary (entry number=9590)']",92.569,155.966,5,3
ClC(Cl)Cl,CCN(CC)CC,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-5.61,0.154,"[-5.76, -5.4519]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61544)']",119.378,101.193,4,7
ClC(Cl)(Cl)Cl,CCN(CC)CC,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.82,0.009,"[-4.83, -4.8122]","['Abraham Paper (A7)', 'CompSol Binary (entry number=58138)']",153.823,101.193,5,7
ClC(Cl)(Cl)Cl,CCOCC,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",-3.52,0.021,"[-3.52, -3.58, -3.5608, -3.5406, -3.5394, -3.5231, -3.522, -3.5177, -3.5097, -3.5094, -3.5064, -3.5152, -3.5088, -3.512, -3.5018, -3.504]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57404)', 'CompSol Binary (entry number=57405)', 'CompSol Binary (entry number=57411)', 'CompSol Binary (entry number=57412)', 'CompSol Binary (entry number=57413)', 'CompSol Binary (entry number=57414)', 'CompSol Binary (entry number=57415)', 'CompSol Binary (entry number=57416)', 'CompSol Binary (entry number=57417)', 'CompSol Binary (entry number=57418)', 'CompSol Binary (entry number=57419)', 'CompSol Binary (entry number=57420)', 'CompSol Binary (entry number=57421)', 'CompSol Binary (entry number=57422)', 'CompSol Binary (entry number=57423)']",153.823,74.123,5,5
ClC(Cl)Cl,CI,InChI=1/CHCl3/c2-1(3)4/h1H,InChI=1/CH3I/c1-2/h1H3,-3.78,0.006,"[-3.79, -3.7919, -3.7854, -3.7849, -3.7824, -3.7795, -3.7734]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61516)', 'CompSol Binary (entry number=61517)', 'CompSol Binary (entry number=61518)', 'CompSol Binary (entry number=61519)', 'CompSol Binary (entry number=61520)', 'CompSol Binary (entry number=61521)']",119.378,141.939,4,2
ClC(Cl)(Cl)Cl,CI,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/CH3I/c1-2/h1H3,-3.49,0.029,"[-3.45, -3.485, -3.5196, -3.5184]","['Abraham Paper (A7)', 'CompSol Binary (entry number=58033)', 'CompSol Binary (entry number=58034)', 'CompSol Binary (entry number=58035)']",153.823,141.939,5,2
ClC(Cl)(Cl)Cl,COC(=O)OC,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3,-4.27,0.014,"[-4.26, -4.2882]","['Abraham Paper (A7)', 'CompSol Binary (entry number=57826)']",153.823,90.078,5,6
ClC(Cl)Cl,N#N,InChI=1/CHCl3/c2-1(3)4/h1H,InChI=1/N2/c1-2,1.14,0.047,"[1.19, 1.0969]","['Abraham Paper (A7)', 'CompSol Binary (entry number=61549)']",119.378,28.014,4,2
ClC(Cl)(Cl)Cl,N#N,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/N2/c1-2,1.08,0.003,"[1.08, 1.0743]","['Abraham Paper (A7)', 'CompSol Binary (entry number=58153)']",153.823,28.014,5,2
O,CCCCC(C)O,InChI=1/H2O/h1H2,"InChI=1/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3",-4.28,0.089,"[-4.19, -4.3677]","['Abraham Paper (A8)', 'CompSol Binary (entry number=63884)']",18.015,102.177,1,7
O,CCCCCCN,InChI=1/H2O/h1H2,"InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3",-4.0,0.061,"[-3.96, -3.95, -4.0839]","['Abraham Paper (A8)', 'FreeSolv (entry number=570)', 'CompSol Binary (entry number=62987)']",18.015,101.193,1,7
O,CCCCOCCCC,InChI=1/H2O/h1H2,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3",-0.8,0.044,"[-0.83, -0.83, -0.7366]","['Abraham Paper (A9)', 'FreeSolv (entry number=503)', 'CompSol Binary (entry number=62139)']",18.015,130.231,1,9
O,CCCCC#N,InChI=1/H2O/h1H2,"InChI=1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3",-3.49,0.034,"[-3.52, -3.451]","['FreeSolv (entry number=26)', 'CompSol Binary (entry number=68644)']",18.015,83.134,1,6
O,CC(C)C(=O)C(C)C,InChI=1/H2O/h1H2,"InChI=1/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3",-2.56,0.127,"[-2.74, -2.4704, -2.4707]","['FreeSolv (entry number=28)', 'CompSol Binary (entry number=63516)', 'CompSol Binary (entry number=63519)']",18.015,114.188,1,8
O,CCCCCCCCCCO,InChI=1/H2O/h1H2,"InChI=1/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3",-3.69,0.115,"[-3.64, -3.6904, -3.5991, -3.6174, -3.6656, -3.9411]","['FreeSolv (entry number=38)', 'CompSol Binary (entry number=62839)', 'CompSol Binary (entry number=62842)', 'CompSol Binary (entry number=62843)', 'CompSol Binary (entry number=62844)', 'CompSol Binary (entry number=62853)']",18.015,158.285,1,11
O,CCCCCCCCN,InChI=1/H2O/h1H2,"InChI=1/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",-3.73,0.084,"[-3.65, -3.8175]","['FreeSolv (entry number=61)', 'CompSol Binary (entry number=63124)']",18.015,129.247,1,9
O,CC(Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H3",-0.84,0.003,"[-0.84, -0.8453]","['FreeSolv (entry number=79)', 'CompSol Binary (entry number=62089)']",18.015,98.96,1,4
O,CCOC(=O)c1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3",-3.74,0.098,"[-3.64, -3.8357]","['FreeSolv (entry number=111)', 'CompSol Binary (entry number=65811)']",18.015,150.177,1,11
O,C=C(Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C2H2Cl2/c1-2(3)4/h1H2,0.22,0.027,"[0.25, 0.1951]","['FreeSolv (entry number=143)', 'CompSol Binary (entry number=62109)']",18.015,96.944,1,4
O,CCCOC(=O)CC,InChI=1/H2O/h1H2,"InChI=1/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3",-2.45,0.013,"[-2.44, -2.4659]","['FreeSolv (entry number=145)', 'CompSol Binary (entry number=68795)']",18.015,116.16,1,8
O,Cc1ccc(cc1)C(C)C,InChI=1/H2O/h1H2,"InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3",-0.67,0.195,"[-0.68, -0.9108, -0.434]","['FreeSolv (entry number=151)', 'CompSol Binary (entry number=63078)', 'CompSol Binary (entry number=63079)']",18.015,134.222,1,10
O,CCCOC=O,InChI=1/H2O/h1H2,"InChI=1/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3",-2.51,0.035,"[-2.48, -2.55]","['FreeSolv (entry number=156)', 'CompSol Binary (entry number=67129)']",18.015,88.106,1,6
O,CC(C)OC(=O)C,InChI=1/H2O/h1H2,"InChI=1/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3",-2.59,0.069,"[-2.64, -2.6456, -2.4971]","['FreeSolv (entry number=188)', 'CompSol Binary (entry number=65065)', 'CompSol Binary (entry number=65067)']",18.015,102.133,1,7
O,CC(C)C(=O)C,InChI=1/H2O/h1H2,"InChI=1/C5H10O/c1-4(2)5(3)6/h4H,1-3H3",-3.24,0.001,"[-3.24, -3.2374]","['FreeSolv (entry number=273)', 'CompSol Binary (entry number=64687)']",18.015,86.134,1,6
O,CCCCS,InChI=1/H2O/h1H2,"InChI=1/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3",-0.88,0.11,"[-0.99, -0.7692]","['FreeSolv (entry number=275)', 'CompSol Binary (entry number=62697)']",18.015,90.191,1,5
O,Cc1cccc(c1C)C,InChI=1/H2O/h1H2,"InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3",-1.15,0.056,"[-1.21, -1.1634, -1.0756]","['FreeSolv (entry number=286)', 'CompSol Binary (entry number=62199)', 'CompSol Binary (entry number=62201)']",18.015,120.195,1,9
O,Cc1ccc(c(c1)C)C,InChI=1/H2O/h1H2,"InChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3",-0.83,0.03,"[-0.86, -0.775, -0.8528, -0.8324, -0.8314]","['FreeSolv (entry number=401)', 'CompSol Binary (entry number=62206)', 'CompSol Binary (entry number=62207)', 'CompSol Binary (entry number=62209)', 'CompSol Binary (entry number=62211)']",18.015,120.195,1,9
O,CCCC(=C)C,InChI=1/H2O/h1H2,"InChI=1/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3",1.46,0.014,"[1.47, 1.4413]","['FreeSolv (entry number=413)', 'CompSol Binary (entry number=63998)']",18.015,84.162,1,6
O,C(CBr)Br,InChI=1/H2O/h1H2,InChI=1/C2H4Br2/c3-1-2-4/h1-2H2,-2.2,0.13,"[-2.33, -2.07]","['FreeSolv (entry number=448)', 'CompSol Binary (entry number=62298)']",18.015,187.862,1,4
O,CCc1cccc2c1cccc2,InChI=1/H2O/h1H2,"InChI=1/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3",-2.3,0.109,"[-2.4, -2.3399, -2.3307, -2.113]","['FreeSolv (entry number=457)', 'CompSol Binary (entry number=62881)', 'CompSol Binary (entry number=62882)', 'CompSol Binary (entry number=62883)']",18.015,156.228,1,12
O,CC(C)CCOC(=O)C,InChI=1/H2O/h1H2,"InChI=1/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3",-2.29,0.074,"[-2.21, -2.2766, -2.3902]","['FreeSolv (entry number=519)', 'CompSol Binary (entry number=64665)', 'CompSol Binary (entry number=64674)']",18.015,130.187,1,9
O,c1cc(cc(c1)Cl)N,InChI=1/H2O/h1H2,"InChI=1/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",-5.9,0.084,"[-5.82, -5.9875]","['FreeSolv (entry number=523)', 'CompSol Binary (entry number=64598)']",18.015,127.574,1,8
O,CCCC1CCCC1,InChI=1/H2O/h1H2,"InChI=1/C8H16/c1-2-5-8-6-3-4-7-8/h8H,2-7H2,1H3",2.13,0.002,"[2.13, 2.1347]","['FreeSolv (entry number=536)', 'CompSol Binary (entry number=68828)']",18.015,112.216,1,8
O,CC(C)CCC(C)(C)C,InChI=1/H2O/h1H2,"InChI=1/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3",2.94,0.168,"[2.93, 2.7376, 3.1482]","['FreeSolv (entry number=543)', 'CompSol Binary (entry number=63414)', 'CompSol Binary (entry number=63415)']",18.015,128.259,1,9
O,CC(C)COC(=O)C,InChI=1/H2O/h1H2,"InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3",-2.41,0.048,"[-2.36, -2.5011, -2.3916, -2.3915, -2.3997]","['FreeSolv (entry number=601)', 'CompSol Binary (entry number=65077)', 'CompSol Binary (entry number=65088)', 'CompSol Binary (entry number=65089)', 'CompSol Binary (entry number=65091)']",18.015,116.16,1,8
O,COc1ccc(cc1)N,InChI=1/H2O/h1H2,"InChI=1/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",-7.54,0.059,"[-7.48, -7.5972]","['FreeSolv (entry number=605)', 'CompSol Binary (entry number=64792)']",18.015,123.155,1,9
O,CC(C)Cc1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3",0.19,0.025,"[0.16, 0.2103]","['FreeSolv (entry number=606)', 'CompSol Binary (entry number=61798)']",18.015,134.222,1,10
O,Cc1cccc2c1cccc2,InChI=1/H2O/h1H2,"InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3",-2.32,0.064,"[-2.44, -2.2494, -2.2985, -2.3127, -2.2904]","['FreeSolv (entry number=633)', 'CompSol Binary (entry number=63086)', 'CompSol Binary (entry number=63088)', 'CompSol Binary (entry number=63089)', 'CompSol Binary (entry number=63090)']",18.015,142.201,1,11
CC(C)C1=CC=CC=C1,C(=O)N,"InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3","InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",-4.1,0.0,[-4.0953],['CompSol Binary (entry number=88)'],120.195,45.041,9,3
CCCCCC=CCC=CCCCCCCCC(=O)O,CCOC(=O)C,"InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/f/h19H","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.67,0.0,[-3.6729],['CompSol Binary (entry number=370)'],280.452,88.106,20,6
C(=CCl)Cl,C1CCCC1,InChI=1/C2H2Cl2/c3-1-2-4/h1-2H,InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-3.78,0.01,"[-3.7889, -3.7748, -3.7638]","['CompSol Binary (entry number=497)', 'CompSol Binary (entry number=498)', 'CompSol Binary (entry number=499)']",96.944,70.135,4,5
C1=CC=C(C=C1)COCC2=CC=CC=C2,C1COCCO1,"InChI=1/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.77,0.017,"[-4.7516, -4.7854]","['CompSol Binary (entry number=830)', 'CompSol Binary (entry number=831)']",198.265,88.106,15,6
C1=CC=C(C=C1)COCC2=CC=CC=C2,CCC(=O)C,"InChI=1/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.09,0.011,"[-4.0744, -4.0969]","['CompSol Binary (entry number=832)', 'CompSol Binary (entry number=833)']",198.265,72.107,15,5
C1=CC=C(C=C1)COCC2=CC=CC=C2,CCO,"InChI=1/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.38,0.1,"[-3.2793, -3.4797]","['CompSol Binary (entry number=836)', 'CompSol Binary (entry number=837)']",198.265,46.069,15,3
C1=CC=C(C=C1)COCC2=CC=CC=C2,CC1=CC=CC=C1,"InChI=1/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.79,0.031,"[-4.8213, -4.7598]","['CompSol Binary (entry number=839)', 'CompSol Binary (entry number=841)']",198.265,92.141,15,7
C1=CC=C(C=C1)COCC2=CC=CC=C2,C[N+](=O)[O-],"InChI=1/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.41,0.049,"[-4.3612, -4.4596]","['CompSol Binary (entry number=842)', 'CompSol Binary (entry number=843)']",198.265,61.04,15,4
C1=CC=C(C=C1)COCC2=CC=CC=C2,CCCCCCCC,"InChI=1/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.28,0.029,"[-4.3062, -4.2475]","['CompSol Binary (entry number=844)', 'CompSol Binary (entry number=845)']",198.265,114.232,15,8
CC(Cl)(Cl)Cl,CC(C)O,"InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-4.07,0.0,[-4.0693],['CompSol Binary (entry number=934)'],133.405,60.096,5,4
CC(Cl)(Cl)Cl,COC(=O)OC,"InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3",InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3,-4.63,0.0,[-4.6338],['CompSol Binary (entry number=959)'],133.405,90.078,5,6
CC(Cl)(Cl)Cl,CCN(CC)CC,"InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.63,0.0,[-4.6279],['CompSol Binary (entry number=960)'],133.405,101.193,5,7
C(C(Br)Br)(Br)Br,CC(=C)C=C,InChI=1/C2H2Br4/c3-1(4)2(5)6/h1-2H,"InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.83,0.0,[-2.8274],['CompSol Binary (entry number=968)'],345.654,68.119,6,5
C(C(Br)Br)(Br)Br,CC=C(C)C,InChI=1/C2H2Br4/c3-1(4)2(5)6/h1-2H,"InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.68,0.0,[-2.6787],['CompSol Binary (entry number=969)'],345.654,70.135,6,5
C(C(Br)Br)(Br)Br,C1=CC=CC=C1,InChI=1/C2H2Br4/c3-1(4)2(5)6/h1-2H,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.27,0.0,[-4.2717],['CompSol Binary (entry number=970)'],345.654,78.114,6,6
C(C(Br)Br)(Br)Br,C1CCCCC1,InChI=1/C2H2Br4/c3-1(4)2(5)6/h1-2H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.42,0.0,[-3.4187],['CompSol Binary (entry number=971)'],345.654,84.162,6,6
C(C(Br)Br)(Br)Br,CCCCCCC,InChI=1/C2H2Br4/c3-1(4)2(5)6/h1-2H,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.34,0.0,[-3.3423],['CompSol Binary (entry number=972)'],345.654,100.205,6,7
C(C(Br)Br)(Br)Br,CCCCCC,InChI=1/C2H2Br4/c3-1(4)2(5)6/h1-2H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.72,0.0,[-2.7154],['CompSol Binary (entry number=973)'],345.654,86.178,6,6
C(C(Br)Br)(Br)Br,CCCCC,InChI=1/C2H2Br4/c3-1(4)2(5)6/h1-2H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.06,0.0,[-2.0572],['CompSol Binary (entry number=974)'],345.654,72.151,6,5
C(C(Br)Br)(Br)Br,O,InChI=1/C2H2Br4/c3-1(4)2(5)6/h1-2H,InChI=1/H2O/h1H2,-1.63,0.0,[-1.6311],['CompSol Binary (entry number=975)'],345.654,18.015,6,1
C(C(Cl)Cl)(Cl)Cl,CC(=C)C=C,InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,"InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-3.21,0.0,[-3.2146],['CompSol Binary (entry number=1014)'],167.85,68.119,6,5
C(C(Cl)Cl)(Cl)Cl,CC=C(C)C,InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,"InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-3.16,0.0,[-3.1622],['CompSol Binary (entry number=1016)'],167.85,70.135,6,5
C(C(Cl)Cl)(Cl)Cl,CCC(C)C,InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,"InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",-2.38,0.0,[-2.3777],['CompSol Binary (entry number=1017)'],167.85,72.151,6,5
C(C(Cl)Cl)(Cl)Cl,C1=CC=CC=C1,InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.59,0.0,[-4.5911],['CompSol Binary (entry number=1019)'],167.85,78.114,6,6
C(C(Cl)Cl)(Cl)Cl,C1CCCCC1,InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.76,0.0,[-3.7567],['CompSol Binary (entry number=1020)'],167.85,84.162,6,6
C(C(Cl)Cl)(Cl)Cl,CCCCCC,InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.35,0.0,[-3.3523],['CompSol Binary (entry number=1028)'],167.85,86.178,6,6
C(C(Cl)Cl)(Cl)Cl,CCI,InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.41,0.0,[-4.4061],['CompSol Binary (entry number=1029)'],167.85,155.966,6,3
C(C(Cl)Cl)(Cl)Cl,CCN(CC)CC,InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-5.86,0.0,[-5.8607],['CompSol Binary (entry number=1031)'],167.85,101.193,6,7
C(C(Cl)Cl)(Cl)Cl,CCCCC,InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.77,0.0,[-2.7728],['CompSol Binary (entry number=1036)'],167.85,72.151,6,5
C1CCC(CC1)C2CCCCC2,C1CC=CC=C1,"InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2","InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2",-4.06,0.0,[-4.0634],['CompSol Binary (entry number=1134)'],166.308,80.13,12,6
C1CCC(CC1)C2CCCCC2,C1C=CCC=C1,"InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2","InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2",-4.34,0.0,[-4.344],['CompSol Binary (entry number=1135)'],166.308,80.13,12,6
C1CCC(CC1)C2CCCCC2,CCCCCC=C,"InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-4.33,0.0,[-4.3328],['CompSol Binary (entry number=1136)'],166.308,98.189,12,7
C1CCC(CC1)C2CCCCC2,CCCCCC#C,"InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2","InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3",-4.33,0.0,[-4.3331],['CompSol Binary (entry number=1137)'],166.308,96.173,12,7
C1CCC(CC1)C2CCCCC2,CCCCC=C,"InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.65,0.0,[-3.6543],['CompSol Binary (entry number=1138)'],166.308,84.162,12,6
C1CCC(CC1)C2CCCCC2,CCCCC#C,"InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2","InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",-3.65,0.0,[-3.6544],['CompSol Binary (entry number=1139)'],166.308,82.146,12,6
C1CCC(CC1)C2CCCCC2,C1=CC=CC=C1,"InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.96,0.0,[-3.9633],['CompSol Binary (entry number=1156)'],166.308,78.114,12,6
C1CCC(CC1)C2CCCCC2,C1CCCCC1,"InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.09,0.0,[-4.0906],['CompSol Binary (entry number=1181)'],166.308,84.162,12,6
C1CCC(CC1)C2CCCCC2,C1CCC=CC1,"InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2","InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",-4.18,0.0,[-4.1784],['CompSol Binary (entry number=1182)'],166.308,82.146,12,6
C1CCC(CC1)C2CCCCC2,CCCCCCC,"InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.48,0.0,[-4.4815],['CompSol Binary (entry number=1191)'],166.308,100.205,12,7
C1CCC(CC1)C2CCCCC2,CCCCCC,"InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.73,0.0,[-3.7281],['CompSol Binary (entry number=1192)'],166.308,86.178,12,6
CC(Cl)Cl,CCC(=O)C,"InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.91,0.0,[-4.9078],['CompSol Binary (entry number=1271)'],98.96,72.107,4,5
CC(Cl)Cl,CCO,"InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.56,0.0,[-3.5561],['CompSol Binary (entry number=1280)'],98.96,46.069,4,3
CC(Cl)Cl,CC1=CC=CC=C1,"InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.32,0.0,[-5.3189],['CompSol Binary (entry number=1281)'],98.96,92.141,4,7
CC(Cl)Cl,C[N+](=O)[O-],"InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.84,0.0,[-4.8411],['CompSol Binary (entry number=1282)'],98.96,61.04,4,4
CC(Cl)Cl,CCCCCCCC,"InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.66,0.0,[-4.6563],['CompSol Binary (entry number=1283)'],98.96,114.232,4,8
CCOCCOCCOCC,C1COCCO1,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.77,0.015,"[-4.7596, -4.7894]","['CompSol Binary (entry number=1537)', 'CompSol Binary (entry number=1538)']",162.229,88.106,11,6
CCOCCOCCOCC,CC(C)C(C)C(C)C,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.33,0.0,[-4.3307],['CompSol Binary (entry number=1539)'],162.229,114.232,11,8
CCOCCOCCOCC,CC(C)CC(C)C,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.59,0.0,[-3.5892],['CompSol Binary (entry number=1540)'],162.229,100.205,11,7
CCOCCOCCOCC,CC(C)CCC(C)C,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.23,0.0,[-4.2287],['CompSol Binary (entry number=1541)'],162.229,114.232,11,8
CCOCCOCCOCC,CCC(=O)C,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.17,0.02,"[-4.1493, -4.1888]","['CompSol Binary (entry number=1542)', 'CompSol Binary (entry number=1543)']",162.229,72.107,11,5
CCOCCOCCOCC,CCCC(C)C,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.21,0.0,[-3.2095],['CompSol Binary (entry number=1544)'],162.229,86.178,11,6
CCOCCOCCOCC,C(=O)=O,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3",InChI=1/CO2/c2-1-3,-0.69,0.0,[-0.6914],['CompSol Binary (entry number=1548)'],162.229,44.009,11,3
CCOCCOCCOCC,C1CCCCC1,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.81,0.0,[-3.808],['CompSol Binary (entry number=1551)'],162.229,84.162,11,6
CCOCCOCCOCC,CCO,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.21,0.079,"[-4.1289, -4.2863]","['CompSol Binary (entry number=1552)', 'CompSol Binary (entry number=1553)']",162.229,46.069,11,3
CCOCCOCCOCC,CCC1CCCCC1,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.82,0.0,[-4.8182],['CompSol Binary (entry number=1554)'],162.229,112.216,11,8
CCOCCOCCOCC,CCCCCCC,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.04,0.0,[-4.0388],['CompSol Binary (entry number=1555)'],162.229,100.205,11,7
CCOCCOCCOCC,CCCCCC,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.42,0.0,[-3.4185],['CompSol Binary (entry number=1556)'],162.229,86.178,11,6
CCOCCOCCOCC,CC1=CC=CC=C1,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.96,0.011,"[-4.9744, -4.9525]","['CompSol Binary (entry number=1557)', 'CompSol Binary (entry number=1558)']",162.229,92.141,11,7
CCOCCOCCOCC,C[N+](=O)[O-],"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.91,0.059,"[-4.8503, -4.9674]","['CompSol Binary (entry number=1559)', 'CompSol Binary (entry number=1560)']",162.229,61.04,11,4
CCOCCOCCOCC,CCCCCCCCC,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.25,0.0,[-5.2527],['CompSol Binary (entry number=1561)'],162.229,128.259,11,9
CCOCCOCCOCC,CCCCCCCC,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.65,0.013,"[-4.6609, -4.6456, -4.6286]","['CompSol Binary (entry number=1562)', 'CompSol Binary (entry number=1563)', 'CompSol Binary (entry number=1564)']",162.229,114.232,11,8
CCOCCOCCOCC,CCCCC,"InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.79,0.0,[-2.7881],['CompSol Binary (entry number=1565)'],162.229,72.151,11,5
COCCOCCOC,CCCC,"InChI=1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.89,0.0,[-1.886],['CompSol Binary (entry number=1566)'],134.175,58.124,9,4
COCCOCCOC,C(=O)=O,"InChI=1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3",InChI=1/CO2/c2-1-3,-0.84,0.08,"[-0.9208, -0.7613]","['CompSol Binary (entry number=1567)', 'CompSol Binary (entry number=1568)']",134.175,44.009,9,3
COCCOCCOC,CC,"InChI=1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3",InChI=1/C2H6/c1-2/h1-2H3,-0.44,0.0,[-0.444],['CompSol Binary (entry number=1572)'],134.175,30.07,9,2
COCCOCCOC,S,"InChI=1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3",InChI=1/H2S/h1H2,-1.96,0.0,[-1.9599],['CompSol Binary (entry number=1575)'],134.175,34.083,9,1
COCCOCCOC,C,"InChI=1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3",InChI=1/CH4/h1H4,0.5,0.0,[0.5023],['CompSol Binary (entry number=1576)'],134.175,16.043,9,1
COCCOCCOC,CCC,"InChI=1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.24,0.0,[-1.2352],['CompSol Binary (entry number=1579)'],134.175,44.097,9,3
COCCOCCOC,O=S=O,"InChI=1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3",InChI=1/O2S/c1-3-2,-4.02,0.0,[-4.0246],['CompSol Binary (entry number=1580)'],134.175,64.065,9,3
CCCCOCCCC,CC(C)C(C)C(C)C,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.88,0.0,[-4.8832],['CompSol Binary (entry number=1643)'],130.231,114.232,9,8
CCCCOCCCC,CC(C)CC(C)C,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.13,0.0,[-4.1284],['CompSol Binary (entry number=1644)'],130.231,100.205,9,7
CCCCOCCCC,CC(C)CCC(C)C,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.81,0.0,[-4.8064],['CompSol Binary (entry number=1645)'],130.231,114.232,9,8
CCCCOCCCC,CCCC(C)C,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.7,0.0,[-3.7019],['CompSol Binary (entry number=1660)'],130.231,86.178,9,6
CCCCOCCCC,CCC1CCCCC1,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.24,0.0,[-5.2446],['CompSol Binary (entry number=1689)'],130.231,112.216,9,8
CCCCOCCCC,CCCCCCCCC,"InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.95,0.0,[-5.946],['CompSol Binary (entry number=1717)'],130.231,128.259,9,9
CCOCC,C=CC=C,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-2.72,0.007,"[-2.7254, -2.7191, -2.7135, -2.7054]","['CompSol Binary (entry number=1732)', 'CompSol Binary (entry number=1733)', 'CompSol Binary (entry number=1734)', 'CompSol Binary (entry number=1735)']",74.123,54.092,5,4
CCOCC,CC(C)C(C)C(C)C,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.96,0.0,[-4.9567],['CompSol Binary (entry number=1739)'],74.123,114.232,5,8
CCOCC,CC(C)CC(C)C,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.19,0.0,[-4.1921],['CompSol Binary (entry number=1740)'],74.123,100.205,5,7
CCOCC,CC(C)CCC(C)C,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.91,0.0,[-4.9116],['CompSol Binary (entry number=1741)'],74.123,114.232,5,8
CCOCC,CCCC(C)C,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.78,0.0,[-3.7757],['CompSol Binary (entry number=1753)'],74.123,86.178,5,6
CCOCC,C=C,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",InChI=1/C2H4/c1-2/h1-2H2,-0.97,0.0,[-0.9657],['CompSol Binary (entry number=1784)'],74.123,28.054,5,2
CCOCC,CCC1CCCCC1,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.33,0.0,[-5.3256],['CompSol Binary (entry number=1785)'],74.123,112.216,5,8
CCOCC,CCCCCCC,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.66,0.0,[-4.6571],['CompSol Binary (entry number=1786)'],74.123,100.205,5,7
CCOCC,CCCCCC,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.99,0.0,[-3.987],['CompSol Binary (entry number=1799)'],74.123,86.178,5,6
CCOCC,[N]=O,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",InChI=1/NO/c1-2,0.34,0.0,[0.3381],['CompSol Binary (entry number=1808)'],74.123,30.006,5,2
CCOCC,CCCCCCCCC,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.97,0.0,[-5.9713],['CompSol Binary (entry number=1811)'],74.123,128.259,5,9
CCOCC,CCCCC,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.3,0.0,[-3.2956],['CompSol Binary (entry number=1817)'],74.123,72.151,5,5
C1CCC2=CC=CC=C2C1,C1CC=CC=C1,"InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2","InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2",-4.31,0.0,[-4.306],['CompSol Binary (entry number=2022)'],132.206,80.13,10,6
C1CCC2=CC=CC=C2C1,C1C=CCC=C1,"InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2","InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2",-4.58,0.0,[-4.58],['CompSol Binary (entry number=2023)'],132.206,80.13,10,6
C1CCC2=CC=CC=C2C1,CCCCCC=C,"InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-4.37,0.0,[-4.3666],['CompSol Binary (entry number=2025)'],132.206,98.189,10,7
C1CCC2=CC=CC=C2C1,CCCCCC#C,"InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2","InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3",-4.66,0.0,[-4.6606],['CompSol Binary (entry number=2026)'],132.206,96.173,10,7
C1CCC2=CC=CC=C2C1,CCCCC=C,"InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.69,0.0,[-3.6905],['CompSol Binary (entry number=2027)'],132.206,84.162,10,6
C1CCC2=CC=CC=C2C1,CCCCC#C,"InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2","InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",-3.99,0.0,[-3.9935],['CompSol Binary (entry number=2028)'],132.206,82.146,10,6
C1CCC2=CC=CC=C2C1,C1=CC=CC=C1,"InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.33,0.0,[-4.3315],['CompSol Binary (entry number=2065)'],132.206,78.114,10,6
C1CCC2=CC=CC=C2C1,C1CCCCC1,"InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.1,0.0,[-4.1003],['CompSol Binary (entry number=2070)'],132.206,84.162,10,6
C1CCC2=CC=CC=C2C1,C1CCC=CC1,"InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2","InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",-4.28,0.0,[-4.276],['CompSol Binary (entry number=2071)'],132.206,82.146,10,6
C1CCC2=CC=CC=C2C1,CCCCCCC,"InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.37,0.0,[-4.3701],['CompSol Binary (entry number=2077)'],132.206,100.205,10,7
C1CCC2=CC=CC=C2C1,CCCCCC,"InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.65,0.0,[-3.6462],['CompSol Binary (entry number=2078)'],132.206,86.178,10,6
C(C(CO)O)O,CCCCO,"InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-4.56,0.0,[-4.556],['CompSol Binary (entry number=2121)'],92.094,74.123,6,5
C(C(CO)O)O,CCCO,"InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-4.37,0.0,[-4.372],['CompSol Binary (entry number=2128)'],92.094,60.096,6,4
C(C(CO)O)O,CCO,"InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.32,0.0,[-4.3226],['CompSol Binary (entry number=2201)'],92.094,46.069,6,3
C(C(CO)O)O,CO,"InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2","InChI=1/CH4O/c1-2/h2H,1H3",-4.18,0.0,[-4.1791],['CompSol Binary (entry number=2228)'],92.094,32.042,6,2
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,CCCCCC=C,"InChI=1/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","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.78,0.0,[-3.7815],['CompSol Binary (entry number=2594)'],390.564,98.189,28,7
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,CCCCC=C,"InChI=1/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","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.18,0.0,[-3.1792],['CompSol Binary (entry number=2603)'],390.564,84.162,28,6
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,C1=CC=CC=C1,"InChI=1/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",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.9,0.0,[-3.9014],['CompSol Binary (entry number=2630)'],390.564,78.114,28,6
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,C1CCCCC1,"InChI=1/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",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.6,0.0,[-3.5978],['CompSol Binary (entry number=2651)'],390.564,84.162,28,6
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,CCCCCCC,"InChI=1/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","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.79,0.0,[-3.7865],['CompSol Binary (entry number=2690)'],390.564,100.205,28,7
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,CCCCCC,"InChI=1/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","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.13,0.0,[-3.1263],['CompSol Binary (entry number=2695)'],390.564,86.178,28,6
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,CC1=CC=CC=C1,"InChI=1/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","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.55,0.0,[-4.5546],['CompSol Binary (entry number=2708)'],390.564,92.141,28,7
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,CC1CCCCC1,"InChI=1/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","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-3.99,0.0,[-3.9878],['CompSol Binary (entry number=2722)'],390.564,98.189,28,7
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,CCCCCCCC,"InChI=1/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","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.43,0.0,[-4.4306],['CompSol Binary (entry number=2723)'],390.564,114.232,28,8
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,CCCCC,"InChI=1/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","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.47,0.0,[-2.4663],['CompSol Binary (entry number=2728)'],390.564,72.151,28,5
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CCCCCC=C,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.98,0.0,[-3.9814],['CompSol Binary (entry number=2940)'],278.348,98.189,20,7
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CCCCC=C,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.37,0.0,[-3.369],['CompSol Binary (entry number=2945)'],278.348,84.162,20,6
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CCCCCCC=C,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-4.62,0.0,[-4.6152],['CompSol Binary (entry number=2952)'],278.348,112.216,20,8
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CCCC=C,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",-2.7,0.0,[-2.6965],['CompSol Binary (entry number=2963)'],278.348,70.135,20,5
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,C1=CC=CC=C1,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.23,0.0,[-4.2325],['CompSol Binary (entry number=3051)'],278.348,78.114,20,6
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,C1CCCCC1,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.73,0.0,[-3.7311],['CompSol Binary (entry number=3071)'],278.348,84.162,20,6
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CCC1=CC=CC=C1,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.38,0.0,[-5.3776],['CompSol Binary (entry number=3103)'],278.348,106.168,20,8
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CCC1CCCCC1,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.8,0.0,[-4.7982],['CompSol Binary (entry number=3112)'],278.348,112.216,20,8
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CCCCCCC,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.88,0.0,[-3.8829],['CompSol Binary (entry number=3121)'],278.348,100.205,20,7
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CCCCCC,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.24,0.0,[-3.2408],['CompSol Binary (entry number=3136)'],278.348,86.178,20,6
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CC1=CC=CC=C1,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.82,0.0,[-4.8239],['CompSol Binary (entry number=3158)'],278.348,92.141,20,7
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CC1CCCCC1,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-4.11,0.0,[-4.1133],['CompSol Binary (entry number=3168)'],278.348,98.189,20,7
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CCCCCCCC,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.5,0.0,[-4.5033],['CompSol Binary (entry number=3179)'],278.348,114.232,20,8
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CCCCC,"InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.59,0.0,[-2.5896],['CompSol Binary (entry number=3183)'],278.348,72.151,20,5
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCCCO,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-4.61,0.0,[-4.6056],['CompSol Binary (entry number=3259)'],222.24,74.123,16,5
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCCCCC=C,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.53,0.0,[-3.5327],['CompSol Binary (entry number=3261)'],222.24,98.189,16,7
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCCCC=C,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-2.96,0.0,[-2.9621],['CompSol Binary (entry number=3264)'],222.24,84.162,16,6
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCCCCCC=C,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-4.11,0.0,[-4.1071],['CompSol Binary (entry number=3271)'],222.24,112.216,16,8
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCCC=C,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",-2.33,0.0,[-2.3253],['CompSol Binary (entry number=3282)'],222.24,70.135,16,5
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCCO,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-4.09,0.0,[-4.0861],['CompSol Binary (entry number=3285)'],222.24,60.096,16,4
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCC(C)O,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",-4.35,0.0,[-4.3473],['CompSol Binary (entry number=3295)'],222.24,74.123,16,5
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCC(=O)C,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.1,0.0,[-4.0989],['CompSol Binary (entry number=3297)'],222.24,72.107,16,5
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CC(C)CO,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-4.88,0.0,[-4.8776],['CompSol Binary (entry number=3315)'],222.24,74.123,16,5
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CC(C)O,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-3.75,0.0,[-3.7503],['CompSol Binary (entry number=3322)'],222.24,60.096,16,4
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CC(=O)C,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.53,0.0,[-3.5337],['CompSol Binary (entry number=3332)'],222.24,58.08,16,4
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCOC(=O)C,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.94,0.0,[-3.9381],['CompSol Binary (entry number=3342)'],222.24,88.106,16,6
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CC(=O)OC,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.48,0.0,[-3.4774],['CompSol Binary (entry number=3344)'],222.24,74.079,16,5
CCOC(=O)C1=CC=CC=C1C(=O)OCC,C1=CC=CC=C1,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.06,0.0,[-4.0602],['CompSol Binary (entry number=3350)'],222.24,78.114,16,6
CCOC(=O)C1=CC=CC=C1C(=O)OCC,C1CCCCC1,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.24,0.0,[-3.2405],['CompSol Binary (entry number=3356)'],222.24,84.162,16,6
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCCCCCCCCC,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",-5.13,0.0,[-5.1316],['CompSol Binary (entry number=3367)'],222.24,142.286,16,10
CCOC(=O)C1=CC=CC=C1C(=O)OCC,C(Cl)Cl,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-3.51,0.0,[-3.5102],['CompSol Binary (entry number=3374)'],222.24,84.933,16,3
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCO,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.54,0.0,[-3.5371],['CompSol Binary (entry number=3376)'],222.24,46.069,16,3
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCC1=CC=CC=C1,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.23,0.0,[-5.229],['CompSol Binary (entry number=3382)'],222.24,106.168,16,8
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCC1CCCCC1,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.24,0.0,[-4.2374],['CompSol Binary (entry number=3385)'],222.24,112.216,16,8
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCCCCCC,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.35,0.0,[-3.3512],['CompSol Binary (entry number=3388)'],222.24,100.205,16,7
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCCCCC,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.73,0.0,[-2.7259],['CompSol Binary (entry number=3395)'],222.24,86.178,16,6
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CO,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/CH4O/c1-2/h2H,1H3",-3.26,0.0,[-3.2629],['CompSol Binary (entry number=3407)'],222.24,32.042,16,2
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CC1=CC=CC=C1,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.68,0.0,[-4.6769],['CompSol Binary (entry number=3408)'],222.24,92.141,16,7
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CC1CCCCC1,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-3.59,0.0,[-3.5868],['CompSol Binary (entry number=3415)'],222.24,98.189,16,7
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCCCCCCCC,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.53,0.0,[-4.5268],['CompSol Binary (entry number=3418)'],222.24,128.259,16,9
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCCCCCCC,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.95,0.0,[-3.9471],['CompSol Binary (entry number=3421)'],222.24,114.232,16,8
CCOC(=O)C1=CC=CC=C1C(=O)OCC,CCCCC,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.11,0.0,[-2.1135],['CompSol Binary (entry number=3428)'],222.24,72.151,16,5
CCOC(=O)C1=CC=CC=C1C(=O)OCC,C(Cl)(Cl)(Cl)Cl,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","InChI=1/CCl4/c2-1(3,4)5",-3.77,0.0,[-3.766],['CompSol Binary (entry number=3435)'],222.24,153.823,16,5
CCOC(=O)C1=CC=CC=C1C(=O)OCC,C(Cl)(Cl)Cl,"InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",InChI=1/CHCl3/c2-1(3)4/h1H,-4.1,0.0,[-4.0999],['CompSol Binary (entry number=3441)'],222.24,119.378,16,4
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC,CCC(C)(C)C,"InChI=1/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3","InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H3",-2.76,0.0,[-2.7597],['CompSol Binary (entry number=3721)'],418.618000000001,86.178,30,6
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC,CCC(C)C,"InChI=1/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3","InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",-2.36,0.0,[-2.3551],['CompSol Binary (entry number=3743)'],418.618000000001,72.151,30,5
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC,CCCC(C)C,"InChI=1/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.02,0.0,[-3.0189],['CompSol Binary (entry number=3746)'],418.618000000001,86.178,30,6
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC,C1=CC=CC=C1,"InChI=1/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.98,0.0,[-3.9767],['CompSol Binary (entry number=3787)'],418.618000000001,78.114,30,6
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC,CCO,"InChI=1/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.26,0.0,[-3.2603],['CompSol Binary (entry number=3921)'],418.618000000001,46.069,30,3
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC,CCCCCC,"InChI=1/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.23,0.001,"[-3.2253, -3.2273]","['CompSol Binary (entry number=3990)', 'CompSol Binary (entry number=4001)']",418.618000000001,86.178,30,6
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC,CCCCC,"InChI=1/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.55,0.0,[-2.5539],['CompSol Binary (entry number=4071)'],418.618000000001,72.151,30,5
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC,C(Cl)(Cl)(Cl)Cl,"InChI=1/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3","InChI=1/CCl4/c2-1(3,4)5",-3.85,0.0,[-3.8459],['CompSol Binary (entry number=4091)'],418.618000000001,153.823,30,5
CCC(CO)O,CC(C)(C)Cl,"InChI=1/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-2.76,0.0,[-2.7579],['CompSol Binary (entry number=4196)'],90.122,92.569,6,5
C(CBr)Br,O,InChI=1/C2H4Br2/c3-1-2-4/h1-2H2,InChI=1/H2O/h1H2,-1.98,0.0,[-1.9844],['CompSol Binary (entry number=4257)'],187.862,18.015,4,1
COCCOC,C(=O)=O,"InChI=1/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3",InChI=1/CO2/c2-1-3,-0.86,0.0,[-0.8638],['CompSol Binary (entry number=4724)'],90.122,44.009,6,3
C(CN)N,C1=CC=CC=C1,InChI=1/C2H8N2/c3-1-2-4/h1-4H2,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.63,0.0,[-3.6271],['CompSol Binary (entry number=5031)'],60.1,78.114,4,6
C(CN)N,CCCCCC,InChI=1/C2H8N2/c3-1-2-4/h1-4H2,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.85,0.0,[-1.8513],['CompSol Binary (entry number=5038)'],60.1,86.178,4,6
C(CN)N,[HH],InChI=1/C2H8N2/c3-1-2-4/h1-4H2,InChI=1/H2/h1H,2.15,0.0,[2.1475],['CompSol Binary (entry number=5041)'],60.1,2.016,4,0
C(CO)O,CC(C)C1=CC=CC=C1,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",-3.54,0.0,[-3.5438],['CompSol Binary (entry number=5077)'],62.068,120.195,4,9
C(CO)O,CCCC=CC,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3",-1.25,0.0,[-1.2523],['CompSol Binary (entry number=5079)'],62.068,84.162,4,6
C(CO)O,C1CCC2=CC=CC=C2C1,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",-4.97,0.0,[-4.966],['CompSol Binary (entry number=5082)'],62.068,132.206,4,10
C(CO)O,CC1=CC=CC=C1C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",-3.65,0.006,"[-3.6424, -3.6536]","['CompSol Binary (entry number=5094)', 'CompSol Binary (entry number=5096)']",62.068,106.168,4,8
C(CO)O,CC1=CC(=CC(=C1)C)C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",-3.76,0.0,[-3.7646],['CompSol Binary (entry number=5118)'],62.068,120.195,4,9
C(CO)O,C=CC=C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-1.35,0.0,[-1.3477],['CompSol Binary (entry number=5121)'],62.068,54.092,4,4
C(CO)O,CC1=CC(=CC=C1)C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",-3.42,0.0,[-3.4163],['CompSol Binary (entry number=5123)'],62.068,106.168,4,8
C(CO)O,CC1=CC=C(C=C1)C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",-3.4,0.0,[-3.3952],['CompSol Binary (entry number=5144)'],62.068,106.168,4,8
C(CO)O,C1COCCO1,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.29,0.151,"[-4.4394, -4.1378]","['CompSol Binary (entry number=5145)', 'CompSol Binary (entry number=5146)']",62.068,88.106,4,6
C(CO)O,CCCCCC=C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-1.45,0.0,[-1.4542],['CompSol Binary (entry number=5182)'],62.068,98.189,4,7
C(CO)O,CCCCC=C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-1.11,0.01,"[-1.0965, -1.1173]","['CompSol Binary (entry number=5192)', 'CompSol Binary (entry number=5193)']",62.068,84.162,4,6
C(CO)O,CCCCCCC=C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-1.81,0.0,[-1.81],['CompSol Binary (entry number=5212)'],62.068,112.216,4,8
C(CO)O,CC=C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-0.45,0.0,[-0.4493],['CompSol Binary (entry number=5252)'],62.068,42.081,4,3
C(CO)O,CC#C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C3H4/c1-3-2/h1H,2H3",-1.22,0.0,[-1.2234],['CompSol Binary (entry number=5253)'],62.068,40.065,4,3
C(CO)O,CC(C)CC(C)(C)C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",-1.05,0.0,[-1.0492],['CompSol Binary (entry number=5270)'],62.068,114.232,4,8
C(CO)O,CC(=C)C(=C)C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3",-1.73,0.0,[-1.7326],['CompSol Binary (entry number=5277)'],62.068,82.146,4,6
C(CO)O,CC(=C)CC(C)(C)C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3",-1.42,0.0,[-1.4236],['CompSol Binary (entry number=5279)'],62.068,112.216,4,8
C(CO)O,CCC(=O)C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.45,0.138,"[-3.5911, -3.3158]","['CompSol Binary (entry number=5287)', 'CompSol Binary (entry number=5292)']",62.068,72.107,4,5
C(CO)O,CC(C)(C)Cl,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-1.8,0.0,[-1.8035],['CompSol Binary (entry number=5293)'],62.068,92.569,4,5
C(CO)O,CC(=C)C=C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-1.12,0.0,[-1.1174],['CompSol Binary (entry number=5294)'],62.068,68.119,4,5
C(CO)O,CC=C(C)C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-0.76,0.0,[-0.7611],['CompSol Binary (entry number=5295)'],62.068,70.135,4,5
C(CO)O,CC(C)C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-0.19,0.0,[-0.1854],['CompSol Binary (entry number=5298)'],62.068,58.124,4,4
C(CO)O,C1=CC=CC=C1,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-2.76,0.059,"[-2.5918, -2.7777, -2.8097, -2.7614, -2.802, -2.7771, -2.6876, -2.7862, -2.7832, -2.7421, -2.7832, -2.802]","['CompSol Binary (entry number=5390)', 'CompSol Binary (entry number=5391)', 'CompSol Binary (entry number=5394)', 'CompSol Binary (entry number=5397)', 'CompSol Binary (entry number=5406)', 'CompSol Binary (entry number=5409)', 'CompSol Binary (entry number=5412)', 'CompSol Binary (entry number=5426)', 'CompSol Binary (entry number=5428)', 'CompSol Binary (entry number=5440)', 'CompSol Binary (entry number=5448)', 'CompSol Binary (entry number=5449)']",62.068,78.114,4,6
C(CO)O,C1=CC=C(C=C1)Br,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,-4.42,0.0,[-4.4194],['CompSol Binary (entry number=5455)'],62.068,157.01,4,7
C(CO)O,CCCC,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-0.29,0.0,[-0.2905],['CompSol Binary (entry number=5460)'],62.068,58.124,4,4
C(CO)O,CCCCC1CCCCC1,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3",-2.38,0.0,[-2.3812],['CompSol Binary (entry number=5468)'],62.068,140.27,4,10
C(CO)O,C(=O)=O,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/CO2/c2-1-3,-0.17,0.136,"[-0.3039, -0.0316]","['CompSol Binary (entry number=5473)', 'CompSol Binary (entry number=5476)']",62.068,44.009,4,3
C(CO)O,C1=CC=C(C=C1)Cl,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,-3.88,0.0,[-3.8806],['CompSol Binary (entry number=5484)'],62.068,112.559,4,7
C(CO)O,C1CCCCC1,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-1.5,0.094,"[-1.5808, -1.4086, -1.6223, -1.485, -1.3306, -1.5395, -1.5421]","['CompSol Binary (entry number=5504)', 'CompSol Binary (entry number=5507)', 'CompSol Binary (entry number=5519)', 'CompSol Binary (entry number=5527)', 'CompSol Binary (entry number=5534)', 'CompSol Binary (entry number=5535)', 'CompSol Binary (entry number=5537)']",62.068,84.162,4,6
C(CO)O,C1CCC=CC1,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",-2.0,0.0,[-1.9967],['CompSol Binary (entry number=5552)'],62.068,82.146,4,6
C(CO)O,CCCCCCCCCC,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",-2.19,0.0,[-2.186],['CompSol Binary (entry number=5573)'],62.068,142.286,4,10
C(CO)O,CC,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/C2H6/c1-2/h1-2H3,0.21,0.0,[0.2064],['CompSol Binary (entry number=5590)'],62.068,30.07,4,2
C(CO)O,CCO,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.71,0.039,"[-4.7454, -4.6677]","['CompSol Binary (entry number=5613)', 'CompSol Binary (entry number=5643)']",62.068,46.069,4,3
C(CO)O,C=C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/C2H4/c1-2/h1-2H2,0.5,0.169,"[0.3302, 0.6687]","['CompSol Binary (entry number=5644)', 'CompSol Binary (entry number=5645)']",62.068,28.054,4,2
C(CO)O,CCC1=CC=CC=C1,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-3.36,0.073,"[-3.262, -3.3984, -3.4294]","['CompSol Binary (entry number=5648)', 'CompSol Binary (entry number=5658)', 'CompSol Binary (entry number=5660)']",62.068,106.168,4,8
C(CO)O,CCC1CCCCC1,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-2.11,0.031,"[-2.0816, -2.1437]","['CompSol Binary (entry number=5663)', 'CompSol Binary (entry number=5672)']",62.068,112.216,4,8
C(CO)O,C1=CC=C(C=C1)F,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,-2.91,0.0,[-2.9054],['CompSol Binary (entry number=5673)'],62.068,96.104,4,7
C(CO)O,CCCCCCC,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-1.22,0.172,"[-1.0054, -1.167, -1.3491, -1.1521, -1.5265, -1.3122, -1.032]","['CompSol Binary (entry number=5691)', 'CompSol Binary (entry number=5692)', 'CompSol Binary (entry number=5701)', 'CompSol Binary (entry number=5708)', 'CompSol Binary (entry number=5709)', 'CompSol Binary (entry number=5714)', 'CompSol Binary (entry number=5723)']",62.068,100.205,4,7
C(CO)O,[HH],"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/H2/h1H,2.38,0.0,[2.3818],['CompSol Binary (entry number=5787)'],62.068,2.016,4,0
C(CO)O,S,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/H2S/h1H2,-1.17,0.085,"[-1.0828, -1.2519]","['CompSol Binary (entry number=5790)', 'CompSol Binary (entry number=5795)']",62.068,34.083,4,1
C(CO)O,C1=CC=C(C=C1)I,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,-5.28,0.0,[-5.2828],['CompSol Binary (entry number=5799)'],62.068,204.01,4,7
C(CO)O,C,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/CH4/h1H4,1.56,0.033,"[1.5312, 1.5966]","['CompSol Binary (entry number=5800)', 'CompSol Binary (entry number=5801)']",62.068,16.043,4,1
C(CO)O,CC1=CC=CC=C1,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-3.02,0.144,"[-3.0676, -2.8624, -3.1361, -3.1055, -3.1089, -3.2049, -2.9363, -2.7563]","['CompSol Binary (entry number=5850)', 'CompSol Binary (entry number=5855)', 'CompSol Binary (entry number=5857)', 'CompSol Binary (entry number=5875)', 'CompSol Binary (entry number=5880)', 'CompSol Binary (entry number=5884)', 'CompSol Binary (entry number=5886)', 'CompSol Binary (entry number=5890)']",62.068,92.141,4,7
C(CO)O,CC1CCCCC1,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-1.58,0.055,"[-1.6595, -1.5523, -1.5346]","['CompSol Binary (entry number=5894)', 'CompSol Binary (entry number=5902)', 'CompSol Binary (entry number=5911)']",62.068,98.189,4,7
C(CO)O,C[N+](=O)[O-],"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.07,0.152,"[-4.2193, -3.9156]","['CompSol Binary (entry number=5919)', 'CompSol Binary (entry number=5920)']",62.068,61.04,4,4
C(CO)O,CCCCCCCCC,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-2.03,0.178,"[-1.7875, -2.1676, -1.9479, -2.2356]","['CompSol Binary (entry number=5922)', 'CompSol Binary (entry number=5926)', 'CompSol Binary (entry number=5929)', 'CompSol Binary (entry number=5942)']",62.068,128.259,4,9
C(CO)O,CCCCC,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-0.34,0.0,[-0.3374],['CompSol Binary (entry number=6018)'],62.068,72.151,4,5
C(CO)O,CCCC1=CC=CC=C1,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2","InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",-3.65,0.0,[-3.6465],['CompSol Binary (entry number=6031)'],62.068,120.195,4,9
C(CO)O,O=S=O,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",InChI=1/O2S/c1-3-2,-2.88,0.0,[-2.8763],['CompSol Binary (entry number=6038)'],62.068,64.065,4,3
CC(CO)O,CC1=CC=CC=C1C,"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",-4.31,0.0,[-4.3102],['CompSol Binary (entry number=6107)'],76.095,106.168,5,8
CC(CO)O,CC1=CC(=CC=C1)C,"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",-4.13,0.0,[-4.1259],['CompSol Binary (entry number=6127)'],76.095,106.168,5,8
CC(CO)O,CC1=CC=C(C=C1)C,"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",-4.14,0.0,[-4.1366],['CompSol Binary (entry number=6128)'],76.095,106.168,5,8
CC(CO)O,CC(C)(C)Cl,"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-2.29,0.0,[-2.2884],['CompSol Binary (entry number=6137)'],76.095,92.569,5,5
CC(CO)O,C1=CC=CC=C1,"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.21,0.0,[-3.2106],['CompSol Binary (entry number=6146)'],76.095,78.114,5,6
CC(CO)O,C1=CC=C(C=C1)Cl,"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3",InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,-4.36,0.0,[-4.3561],['CompSol Binary (entry number=6155)'],76.095,112.559,5,7
CC(CO)O,CCC1=CC=CC=C1,"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-4.1,0.0,[-4.0955],['CompSol Binary (entry number=6168)'],76.095,106.168,5,8
CC(CO)O,C1=CC=C(C=C1)F,"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3",InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,-3.53,0.0,[-3.5272],['CompSol Binary (entry number=6171)'],76.095,96.104,5,7
CC(CO)O,CCCCCCC,"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.33,0.0,[-2.3283],['CompSol Binary (entry number=6174)'],76.095,100.205,5,7
CC(CO)O,CCCCCC,"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.94,0.0,[-1.9389],['CompSol Binary (entry number=6177)'],76.095,86.178,5,6
CC(CO)O,CC1=CC=CC=C1,"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-3.58,0.129,"[-3.7056, -3.4471]","['CompSol Binary (entry number=6189)', 'CompSol Binary (entry number=6190)']",76.095,92.141,5,7
CC(CO)O,CCCCCCCC,"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-2.84,0.0,[-2.8359],['CompSol Binary (entry number=6195)'],76.095,114.232,5,8
CC(CCO)O,CC(C)(C)Cl,"InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-2.14,0.0,[-2.1434],['CompSol Binary (entry number=6359)'],90.122,92.569,6,5
CN1CCN(C1=O)C,C1COCCO1,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.62,0.0,[-4.6234],['CompSol Binary (entry number=6392)'],114.148,88.106,8,6
CN1CCN(C1=O)C,CCCCO,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-6.08,0.0,[-6.0768],['CompSol Binary (entry number=6393)'],114.148,74.123,8,5
CN1CCN(C1=O)C,CCCCC=C,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-2.83,0.0,[-2.831],['CompSol Binary (entry number=6394)'],114.148,84.162,8,6
CN1CCN(C1=O)C,CCCO,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-5.51,0.0,[-5.5127],['CompSol Binary (entry number=6397)'],114.148,60.096,8,4
CN1CCN(C1=O)C,CCC(=O)C,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.15,0.0,[-4.1547],['CompSol Binary (entry number=6398)'],114.148,72.107,8,5
CN1CCN(C1=O)C,CC(C)CO,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-5.9,0.0,[-5.9009],['CompSol Binary (entry number=6399)'],114.148,74.123,8,5
CN1CCN(C1=O)C,CC(C)O,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-5.1,0.0,[-5.0987],['CompSol Binary (entry number=6400)'],114.148,60.096,8,4
CN1CCN(C1=O)C,CC(=O)C,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.61,0.0,[-3.6092],['CompSol Binary (entry number=6401)'],114.148,58.08,8,4
CN1CCN(C1=O)C,CC(C)CC(=O)C,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3",-4.91,0.0,[-4.9148],['CompSol Binary (entry number=6402)'],114.148,100.161,8,7
CN1CCN(C1=O)C,CCOC(=O)C,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.98,0.0,[-3.9754],['CompSol Binary (entry number=6403)'],114.148,88.106,8,6
CN1CCN(C1=O)C,CC(=O)OC,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.55,0.0,[-3.5461],['CompSol Binary (entry number=6404)'],114.148,74.079,8,5
CN1CCN(C1=O)C,C1CCCCC1,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.07,0.0,[-3.0734],['CompSol Binary (entry number=6406)'],114.148,84.162,8,6
CN1CCN(C1=O)C,C1CCCC1,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3",InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-2.56,0.0,[-2.5647],['CompSol Binary (entry number=6409)'],114.148,70.135,8,5
CN1CCN(C1=O)C,CCO,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.92,0.0,[-4.9225],['CompSol Binary (entry number=6412)'],114.148,46.069,8,3
CN1CCN(C1=O)C,CCCCCCC,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.1,0.0,[-3.1001],['CompSol Binary (entry number=6413)'],114.148,100.205,8,7
CN1CCN(C1=O)C,CCCCCC,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.51,0.0,[-2.51],['CompSol Binary (entry number=6416)'],114.148,86.178,8,6
CN1CCN(C1=O)C,CO,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/CH4O/c1-2/h2H,1H3",-4.67,0.0,[-4.6725],['CompSol Binary (entry number=6419)'],114.148,32.042,8,2
CN1CCN(C1=O)C,CCCCC,"InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-1.88,0.0,[-1.8807],['CompSol Binary (entry number=6420)'],114.148,72.151,8,5
C(CN)CN,[HH],InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2,InChI=1/H2/h1H,2.05,0.0,[2.0496],['CompSol Binary (entry number=6846)'],74.127,2.016,5,0
C(CO)CO,C1=CC=CC=C1,"InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.12,0.0,[-3.1191],['CompSol Binary (entry number=6849)'],76.095,78.114,5,6
C(CO)CO,C1CCCCC1,"InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.19,0.0,[-2.1863],['CompSol Binary (entry number=6850)'],76.095,84.162,5,6
C(CO)CO,CCC1=CC=CC=C1,"InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-3.91,0.0,[-3.9137],['CompSol Binary (entry number=6856)'],76.095,106.168,5,8
C(CO)CO,CCC1CCCCC1,"InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-2.9,0.0,[-2.8991],['CompSol Binary (entry number=6857)'],76.095,112.216,5,8
C(CO)CO,CCCCCCC,"InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.09,0.0,[-2.0852],['CompSol Binary (entry number=6858)'],76.095,100.205,5,7
C(CO)CO,CCCCCC,"InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.54,0.0,[-1.5379],['CompSol Binary (entry number=6862)'],76.095,86.178,5,6
C(CO)CO,CC1=CC=CC=C1,"InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-3.52,0.0,[-3.5235],['CompSol Binary (entry number=6863)'],76.095,92.141,5,7
C(CO)CO,CC1CCCCC1,"InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-2.39,0.0,[-2.3904],['CompSol Binary (entry number=6864)'],76.095,98.189,5,7
C(CO)CO,CCCCCCCC,"InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-2.59,0.0,[-2.5924],['CompSol Binary (entry number=6865)'],76.095,114.232,5,8
C(CCO)CO,C1=CC=CC=C1,"InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.36,0.0,[-3.3589],['CompSol Binary (entry number=6925)'],90.122,78.114,6,6
C(CCO)CO,C1CCCCC1,"InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.53,0.0,[-2.5284],['CompSol Binary (entry number=6941)'],90.122,84.162,6,6
C(CCO)CO,CCC1=CC=CC=C1,"InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-4.2,0.0,[-4.2005],['CompSol Binary (entry number=6955)'],90.122,106.168,6,8
C(CCO)CO,CCC1CCCCC1,"InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.26,0.0,[-3.2569],['CompSol Binary (entry number=6957)'],90.122,112.216,6,8
C(CCO)CO,CCCCCCC,"InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.45,0.0,[-2.4526],['CompSol Binary (entry number=6961)'],90.122,100.205,6,7
C(CCO)CO,CCCCCC,"InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.88,0.0,[-1.875],['CompSol Binary (entry number=6968)'],90.122,86.178,6,6
C(CCO)CO,CC1=CC=CC=C1,"InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-3.79,0.0,[-3.7914],['CompSol Binary (entry number=6984)'],90.122,92.141,6,7
C(CCO)CO,CC1CCCCC1,"InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-2.77,0.0,[-2.7656],['CompSol Binary (entry number=6986)'],90.122,98.189,6,7
C(CCO)CO,CCCCCCCC,"InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-2.87,0.0,[-2.8723],['CompSol Binary (entry number=6993)'],90.122,114.232,6,8
C1COCCO1,CCCCCl,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",-4.4,0.0,[-4.3973],['CompSol Binary (entry number=7611)'],88.106,92.569,6,5
C1COCCO1,CCC(C)Cl,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",-4.08,0.0,[-4.0778],['CompSol Binary (entry number=7680)'],88.106,92.569,6,5
C1COCCO1,CCI,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.21,0.0,[-4.2103],['CompSol Binary (entry number=7892)'],88.106,155.966,6,3
C(CCO)CCO,C1=CC=CC=C1,"InChI=1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.33,0.0,[-3.3319],['CompSol Binary (entry number=8013)'],104.149,78.114,7,6
C(CCO)CCO,C1CCCCC1,"InChI=1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.61,0.0,[-2.6061],['CompSol Binary (entry number=8014)'],104.149,84.162,7,6
C(CCO)CCO,CCC1=CC=CC=C1,"InChI=1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-4.4,0.0,[-4.4036],['CompSol Binary (entry number=8015)'],104.149,106.168,7,8
C(CCO)CCO,CCC1CCCCC1,"InChI=1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.47,0.0,[-3.467],['CompSol Binary (entry number=8016)'],104.149,112.216,7,8
C(CCO)CCO,CCCCCCC,"InChI=1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.53,0.0,[-2.5253],['CompSol Binary (entry number=8017)'],104.149,100.205,7,7
C(CCO)CCO,CCCCCC,"InChI=1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.03,0.0,[-2.0316],['CompSol Binary (entry number=8018)'],104.149,86.178,7,6
C(CCO)CCO,CC1=CC=CC=C1,"InChI=1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-3.84,0.0,[-3.8358],['CompSol Binary (entry number=8019)'],104.149,92.141,7,7
C(CCO)CCO,CC1CCCCC1,"InChI=1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-2.87,0.0,[-2.8742],['CompSol Binary (entry number=8020)'],104.149,98.189,7,7
C(CCO)CCO,CCCCCCCC,"InChI=1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.06,0.0,[-3.0585],['CompSol Binary (entry number=8021)'],104.149,114.232,7,8
C1=CC=C2C(=C1)C=CC=C2Br,C(CCl)Cl,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-4.18,0.0,[-4.183],['CompSol Binary (entry number=8151)'],207.07,98.96,11,4
C1=CC=C2C(=C1)C=CC=C2Br,C1C=CC=C1,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C5H6/c1-2-4-5-3-1/h1-4H,5H2",-2.84,0.0,[-2.8363],['CompSol Binary (entry number=8152)'],207.07,66.103,11,5
C1=CC=C2C(=C1)C=CC=C2Br,CCCCl,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3",-3.29,0.0,[-3.2917],['CompSol Binary (entry number=8154)'],207.07,78.542,11,4
C1=CC=C2C(=C1)C=CC=C2Br,CC(C)OC(C)C,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",-3.49,0.0,[-3.4856],['CompSol Binary (entry number=8155)'],207.07,102.177,11,7
C1=CC=C2C(=C1)C=CC=C2Br,CC(C)(C)Cl,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.15,0.0,[-3.1462],['CompSol Binary (entry number=8156)'],207.07,92.569,11,5
C1=CC=C2C(=C1)C=CC=C2Br,CC(=C)C=C,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.82,0.0,[-2.8235],['CompSol Binary (entry number=8157)'],207.07,68.119,11,5
C1=CC=C2C(=C1)C=CC=C2Br,CC(=O)C,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.32,0.0,[-3.3179],['CompSol Binary (entry number=8158)'],207.07,58.08,11,4
C1=CC=C2C(=C1)C=CC=C2Br,CCOC(=O)C,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.95,0.0,[-3.9478],['CompSol Binary (entry number=8159)'],207.07,88.106,11,6
C1=CC=C2C(=C1)C=CC=C2Br,CC#N,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,InChI=1/C2H3N/c1-2-3/h1H3,-3.45,0.0,[-3.4537],['CompSol Binary (entry number=8160)'],207.07,41.053,11,3
C1=CC=C2C(=C1)C=CC=C2Br,C1=CC=CC=C1,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.1,0.0,[-4.0973],['CompSol Binary (entry number=8162)'],207.07,78.114,11,6
C1=CC=C2C(=C1)C=CC=C2Br,CCBr,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3",-3.23,0.0,[-3.2254],['CompSol Binary (entry number=8165)'],207.07,108.966,11,3
C1=CC=C2C(=C1)C=CC=C2Br,C1CCCCC1,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.66,0.0,[-3.6638],['CompSol Binary (entry number=8168)'],207.07,84.162,11,6
C1=CC=C2C(=C1)C=CC=C2Br,CCCCCC,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.07,0.0,[-3.0715],['CompSol Binary (entry number=8173)'],207.07,86.178,11,6
C1=CC=C2C(=C1)C=CC=C2Br,CCI,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.97,0.0,[-3.9731],['CompSol Binary (entry number=8176)'],207.07,155.966,11,3
C1=CC=C2C(=C1)C=CC=C2Br,CI,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,InChI=1/CH3I/c1-2/h1H3,-3.3,0.0,[-3.3015],['CompSol Binary (entry number=8177)'],207.07,141.939,11,2
C1=CC=C2C(=C1)C=CC=C2Br,C(Cl)(Cl)(Cl)Cl,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/CCl4/c2-1(3,4)5",-3.92,0.0,[-3.9155],['CompSol Binary (entry number=8186)'],207.07,153.823,11,5
C1=CC=C2C(=C1)C=CC=C2Br,C(Cl)(Cl)Cl,InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,InChI=1/CHCl3/c2-1(3)4/h1H,-3.79,0.0,[-3.7892],['CompSol Binary (entry number=8187)'],207.07,119.378,11,4
CCCBr,CCCCCl,"InChI=1/C3H7Br/c1-2-3-4/h2-3H2,1H3","InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",-4.49,0.008,"[-4.5096, -4.5004, -4.4945, -4.4932, -4.4934, -4.4898, -4.4839]","['CompSol Binary (entry number=8205)', 'CompSol Binary (entry number=8206)', 'CompSol Binary (entry number=8207)', 'CompSol Binary (entry number=8208)', 'CompSol Binary (entry number=8209)', 'CompSol Binary (entry number=8210)', 'CompSol Binary (entry number=8211)']",122.993,92.569,4,5
CCCBr,CCI,"InChI=1/C3H7Br/c1-2-3-4/h2-3H2,1H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.31,0.004,"[-4.3189, -4.3169, -4.3138, -4.3093, -4.3078, -4.3111, -4.3085]","['CompSol Binary (entry number=8253)', 'CompSol Binary (entry number=8254)', 'CompSol Binary (entry number=8255)', 'CompSol Binary (entry number=8256)', 'CompSol Binary (entry number=8257)', 'CompSol Binary (entry number=8258)', 'CompSol Binary (entry number=8259)']",122.993,155.966,4,3
CCCCN,C1COCCO1,"InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.93,0.022,"[-4.9609, -4.9452, -4.9216, -4.9045, -4.9609, -4.9452, -4.9216, -4.9045]","['CompSol Binary (entry number=8296)', 'CompSol Binary (entry number=8297)', 'CompSol Binary (entry number=8298)', 'CompSol Binary (entry number=8299)', 'CompSol Binary (entry number=8300)', 'CompSol Binary (entry number=8301)', 'CompSol Binary (entry number=8302)', 'CompSol Binary (entry number=8303)']",73.139,88.106,5,6
CCCCO,CC(C)CCC(C)C,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.1,0.019,"[-4.119, -4.0802]","['CompSol Binary (entry number=8515)', 'CompSol Binary (entry number=8516)']",74.123,114.232,5,8
CCCCO,CCCCC(=O)CC,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3",-5.8,0.0,[-5.8028],['CompSol Binary (entry number=8675)'],74.123,114.188,5,8
CCCCO,C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23",-1.29,0.0,[-1.2858],['CompSol Binary (entry number=8991)'],74.123,388.045,5,23
CCCCO,CCCCCCCCC,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.09,0.025,"[-5.0686, -5.1195]","['CompSol Binary (entry number=9121)', 'CompSol Binary (entry number=9122)']",74.123,128.259,5,9
CCCCO,O,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",InChI=1/H2O/h1H2,-4.5,0.064,"[-4.4398, -4.5685]","['CompSol Binary (entry number=9208)', 'CompSol Binary (entry number=9257)']",74.123,18.015,5,1
CC(C)CCl,CCCCOCC,"InChI=1/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3","InChI=1/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3",-4.73,0.004,"[-4.7364, -4.7407, -4.7311, -4.7298, -4.734]","['CompSol Binary (entry number=9357)', 'CompSol Binary (entry number=9358)', 'CompSol Binary (entry number=9359)', 'CompSol Binary (entry number=9360)', 'CompSol Binary (entry number=9361)']",92.569,102.177,5,7
CC(C)CCl,CC(C)(C)OC,"InChI=1/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3","InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3",-3.89,0.003,"[-3.8959, -3.8893]","['CompSol Binary (entry number=9374)', 'CompSol Binary (entry number=9375)']",92.569,88.15,5,6
CC(C)CCl,CCCCCC,"InChI=1/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.94,0.0,[-3.9359],['CompSol Binary (entry number=9382)'],92.569,86.178,5,6
CC(C)CCl,C1CCOCC1,"InChI=1/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3",InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,-4.65,0.018,"[-4.6666, -4.6235, -4.6493]","['CompSol Binary (entry number=9385)', 'CompSol Binary (entry number=9386)', 'CompSol Binary (entry number=9387)']",92.569,86.134,5,6
CC(C)CCl,C1CCOC1,"InChI=1/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-4.2,0.022,"[-4.2325, -4.2074, -4.1931, -4.1821, -4.1699]","['CompSol Binary (entry number=9396)', 'CompSol Binary (entry number=9397)', 'CompSol Binary (entry number=9398)', 'CompSol Binary (entry number=9399)', 'CompSol Binary (entry number=9400)']",92.569,72.107,5,5
CCCCCl,CCCCOCC,"InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3","InChI=1/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3",-4.77,0.0,[-4.7678],['CompSol Binary (entry number=9471)'],92.569,102.177,5,7
CCCCCl,CC(C)OC(C)C,"InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3","InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",-4.18,0.011,"[-4.1625, -4.1896, -4.1775]","['CompSol Binary (entry number=9480)', 'CompSol Binary (entry number=9481)', 'CompSol Binary (entry number=9482)']",92.569,102.177,5,7
CCCCCl,CC(C)(C)OC,"InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3","InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3",-3.91,0.0,[-3.9088],['CompSol Binary (entry number=9510)'],92.569,88.15,5,6
CCCCCl,C1CCOCC1,"InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,-4.71,0.032,"[-4.7573, -4.7028, -4.69, -4.6723]","['CompSol Binary (entry number=9616)', 'CompSol Binary (entry number=9617)', 'CompSol Binary (entry number=9618)', 'CompSol Binary (entry number=9619)']",92.569,86.134,5,6
CCCCCl,C1CCOC1,"InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-4.19,0.01,"[-4.1991, -4.1929, -4.1747]","['CompSol Binary (entry number=9636)', 'CompSol Binary (entry number=9637)', 'CompSol Binary (entry number=9638)']",92.569,72.107,5,5
C1=CC=C2C(=C1)C=CC=C2Cl,CC(=C)C=C,InChI=1/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.81,0.0,[-2.8116],['CompSol Binary (entry number=9665)'],162.619,68.119,11,5
C1=CC=C2C(=C1)C=CC=C2Cl,CC=C(C)C,InChI=1/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.8,0.0,[-2.8001],['CompSol Binary (entry number=9666)'],162.619,70.135,11,5
C1=CC=C2C(=C1)C=CC=C2Cl,CCC(C)C,InChI=1/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",-2.24,0.0,[-2.2359],['CompSol Binary (entry number=9667)'],162.619,72.151,11,5
C1=CC=C2C(=C1)C=CC=C2Cl,C1=CC=CC=C1,InChI=1/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.07,0.0,[-4.0693],['CompSol Binary (entry number=9674)'],162.619,78.114,11,6
C1=CC=C2C(=C1)C=CC=C2Cl,C1CCCCC1,InChI=1/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.88,0.0,[-3.8803],['CompSol Binary (entry number=9676)'],162.619,84.162,11,6
C1=CC=C2C(=C1)C=CC=C2Cl,CCCCCC,InChI=1/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.23,0.0,[-3.2257],['CompSol Binary (entry number=9681)'],162.619,86.178,11,6
C1=CC=C2C(=C1)C=CC=C2Cl,CCCCC,InChI=1/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.5,0.0,[-2.5001],['CompSol Binary (entry number=9684)'],162.619,72.151,11,5
CCCCl,CCCCCCC,"InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.81,0.008,"[-4.7991, -4.8158]","['CompSol Binary (entry number=9715)', 'CompSol Binary (entry number=9716)']",78.542,100.205,4,7
CCCCl,C1CCOC1,"InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-4.31,0.056,"[-4.2495, -4.3618]","['CompSol Binary (entry number=9726)', 'CompSol Binary (entry number=9728)']",78.542,72.107,4,5
CCCCCCCCCCO,O,"InChI=1/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3",InChI=1/H2O/h1H2,-3.98,0.0,[-3.9806],['CompSol Binary (entry number=9788)'],158.285,18.015,11,1
CCCCCCCCC=C,CC(C)C(C)C(C)C,"InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.84,0.0,[-4.8357],['CompSol Binary (entry number=9791)'],140.27,114.232,10,8
CCCCCCCCC=C,CC(C)CC(C)C,"InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.06,0.0,[-4.0611],['CompSol Binary (entry number=9792)'],140.27,100.205,10,7
CCCCCCCCC=C,CC(C)CCC(C)C,"InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.75,0.0,[-4.753],['CompSol Binary (entry number=9793)'],140.27,114.232,10,8
CCCCCCCCC=C,CCCC(C)C,"InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.64,0.0,[-3.638],['CompSol Binary (entry number=9794)'],140.27,86.178,10,6
CCCCCCCCC=C,C(=O)=O,"InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3",InChI=1/CO2/c2-1-3,-0.35,0.0,[-0.3515],['CompSol Binary (entry number=9811)'],140.27,44.009,10,3
CCCCCCCCC=C,C1CCCCC1,"InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.12,0.0,[-4.1236],['CompSol Binary (entry number=9816)'],140.27,84.162,10,6
CCCCCCCCC=C,CCC1CCCCC1,"InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.3,0.0,[-5.2969],['CompSol Binary (entry number=9817)'],140.27,112.216,10,8
CCCCCCCCC=C,CCCCCCC,"InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.55,0.0,[-4.5467],['CompSol Binary (entry number=9818)'],140.27,100.205,10,7
CCCCCCCCC=C,CCCCCC,"InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.92,0.0,[-3.9218],['CompSol Binary (entry number=9821)'],140.27,86.178,10,6
CCCCCCCCC=C,CCCCCCCCC,"InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.89,0.0,[-5.8859],['CompSol Binary (entry number=9855)'],140.27,128.259,10,9
CCCCCCCCC=C,CCCCCCCC,"InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.23,0.0,[-5.2259],['CompSol Binary (entry number=9870)'],140.27,114.232,10,8
CCCCCCCCC=C,CCCCC,"InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.16,0.0,[-3.156],['CompSol Binary (entry number=9871)'],140.27,72.151,10,5
CCCCCCCCCCCCO,CC(C)C(C)C,"InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3","InChI=1/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3",-3.07,0.0,[-3.0668],['CompSol Binary (entry number=10057)'],186.339,86.178,13,6
CCCCCCCCCCCCO,CC(C)CC(C)C,"InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.49,0.0,[-3.4905],['CompSol Binary (entry number=10062)'],186.339,100.205,13,7
CCCCCCCCCCCCO,C1=CC=CC=C1,"InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.74,0.0,[-3.7373],['CompSol Binary (entry number=10106)'],186.339,78.114,13,6
CCCCCCCCCCCCO,C1CCCCC1,"InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.7,0.0,[-3.6966],['CompSol Binary (entry number=10116)'],186.339,84.162,13,6
CCCCCCCCCCCCO,C(Cl)Cl,"InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-2.91,0.0,[-2.9069],['CompSol Binary (entry number=10132)'],186.339,84.933,13,3
CCCCCCCCCCCCO,CCCCCCC,"InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.99,0.0,[-3.9924],['CompSol Binary (entry number=10150)'],186.339,100.205,13,7
CCCCCCCCCCCCO,CCCCCC,"InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.31,0.0,[-3.3065],['CompSol Binary (entry number=10155)'],186.339,86.178,13,6
CCCCCCCCCCCCO,CCCCCCCC,"InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.65,0.0,[-4.6465],['CompSol Binary (entry number=10185)'],186.339,114.232,13,8
CCCCCCCCCCCCO,C(Cl)(Cl)Cl,"InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3",InChI=1/CHCl3/c2-1(3)4/h1H,-3.65,0.0,[-3.6465],['CompSol Binary (entry number=10217)'],186.339,119.378,13,4
CCN1CCCC1=O,CCOCC,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",-2.77,0.0,[-2.7663],['CompSol Binary (entry number=10394)'],113.16,74.123,8,5
CCN1CCCC1=O,CCCCCC=C,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.73,0.0,[-3.7269],['CompSol Binary (entry number=10397)'],113.16,98.189,8,7
CCN1CCCC1=O,CCCCC=C,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.11,0.0,[-3.1082],['CompSol Binary (entry number=10400)'],113.16,84.162,8,6
CCN1CCCC1=O,CCCCCCC=C,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-4.36,0.0,[-4.3575],['CompSol Binary (entry number=10403)'],113.16,112.216,8,8
CCN1CCCC1=O,CCCC=C,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",-2.46,0.0,[-2.459],['CompSol Binary (entry number=10406)'],113.16,70.135,8,5
CCN1CCCC1=O,CC(C)OC(C)C,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",-3.23,0.0,[-3.2327],['CompSol Binary (entry number=10409)'],113.16,102.177,8,7
CCN1CCCC1=O,CCC(=O)C,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.32,0.0,[-4.3185],['CompSol Binary (entry number=10412)'],113.16,72.107,8,5
CCN1CCCC1=O,CCOC(C)(C)C,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",-3.42,0.0,[-3.4248],['CompSol Binary (entry number=10415)'],113.16,102.177,8,7
CCN1CCCC1=O,CCC(C)(C)OC,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3",-3.85,0.0,[-3.8465],['CompSol Binary (entry number=10418)'],113.16,102.177,8,7
CCN1CCCC1=O,CC(C)(C)OC,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3",-3.21,0.0,[-3.2074],['CompSol Binary (entry number=10421)'],113.16,88.15,8,6
CCN1CCCC1=O,CCCC(=O)C,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3",-4.86,0.0,[-4.8601],['CompSol Binary (entry number=10424)'],113.16,86.134,8,6
CCN1CCCC1=O,CC(=O)C,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.77,0.0,[-3.7716],['CompSol Binary (entry number=10427)'],113.16,58.08,8,4
CCN1CCCC1=O,CC=O,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C2H4O/c1-2-3/h2H,1H3",-3.05,0.0,[-3.0482],['CompSol Binary (entry number=10430)'],113.16,44.053,8,3
CCN1CCCC1=O,C1=CC=CC=C1,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.5,0.0,[-4.5025],['CompSol Binary (entry number=10433)'],113.16,78.114,8,6
CCN1CCCC1=O,C1CCCCC1,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.39,0.0,[-3.3895],['CompSol Binary (entry number=10436)'],113.16,84.162,8,6
CCN1CCCC1=O,C1CCC=CC1,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",-3.79,0.0,[-3.7881],['CompSol Binary (entry number=10439)'],113.16,82.146,8,6
CCN1CCCC1=O,C(Cl)Cl,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-4.29,0.0,[-4.2854],['CompSol Binary (entry number=10442)'],113.16,84.933,8,3
CCN1CCCC1=O,CCCCCCC,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.49,0.0,[-3.4902],['CompSol Binary (entry number=10445)'],113.16,100.205,8,7
CCN1CCCC1=O,CCCCCC,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.88,0.0,[-2.8757],['CompSol Binary (entry number=10448)'],113.16,86.178,8,6
CCN1CCCC1=O,CC1=CC=CC=C1,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.06,0.0,[-5.0601],['CompSol Binary (entry number=10451)'],113.16,92.141,8,7
CCN1CCCC1=O,CCCCCCCC,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.09,0.0,[-4.0853],['CompSol Binary (entry number=10454)'],113.16,114.232,8,8
CCN1CCCC1=O,CCCCC,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.25,0.0,[-2.2517],['CompSol Binary (entry number=10457)'],113.16,72.151,8,5
CCN1CCCC1=O,C1CCOC1,"InChI=1/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-3.95,0.0,[-3.9494],['CompSol Binary (entry number=10460)'],113.16,72.107,8,5
CCCCCCCCCCCCCCC=C,Cl,"InChI=1/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3",InChI=1/ClH/h1H,-0.82,0.0,[-0.8188],['CompSol Binary (entry number=10759)'],224.432,36.461,16,1
CCCCCCO,CC(C)(C)Cl,"InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.14,0.0,[-3.1446],['CompSol Binary (entry number=10802)'],102.177,92.569,7,5
CCCCC=C,CC(C)C(C)C(C)C,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-5.0,0.0,[-5.0038],['CompSol Binary (entry number=10895)'],84.162,114.232,6,8
CCCCC=C,CC(C)CC(C)C,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.22,0.0,[-4.2158],['CompSol Binary (entry number=10896)'],84.162,100.205,6,7
CCCCC=C,CC(C)CCC(C)C,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.95,0.0,[-4.9483],['CompSol Binary (entry number=10897)'],84.162,114.232,6,8
CCCCC=C,CCCC(C)C,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.84,0.0,[-3.8417],['CompSol Binary (entry number=10914)'],84.162,86.178,6,6
CCCCC=C,CCCC=O,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",-3.65,0.0,[-3.6464],['CompSol Binary (entry number=10930)'],84.162,72.107,6,5
CCCCC=C,C(=O)=O,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",InChI=1/CO2/c2-1-3,-0.56,0.011,"[-0.5463, -0.5678]","['CompSol Binary (entry number=10945)', 'CompSol Binary (entry number=10946)']",84.162,44.009,6,3
CCCCC=C,C1CCCCC1,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.22,0.0,[-4.2241],['CompSol Binary (entry number=10960)'],84.162,84.162,6,6
CCCCC=C,CCC1CCCCC1,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.39,0.0,[-5.3944],['CompSol Binary (entry number=10962)'],84.162,112.216,6,8
CCCCC=C,CCCCCCC,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.71,0.0,[-4.7127],['CompSol Binary (entry number=10972)'],84.162,100.205,6,7
CCCCC=C,CCCCCC,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-4.02,0.0,[-4.0197],['CompSol Binary (entry number=11000)'],84.162,86.178,6,6
CCCCC=C,C,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",InChI=1/CH4/h1H4,0.14,0.001,"[0.1452, 0.1424]","['CompSol Binary (entry number=11017)', 'CompSol Binary (entry number=11018)']",84.162,16.043,6,1
CCCCC=C,N#N,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",InChI=1/N2/c1-2,0.95,0.13,"[0.7715, 1.0717, 1.0132]","['CompSol Binary (entry number=11045)', 'CompSol Binary (entry number=11052)', 'CompSol Binary (entry number=11053)']",84.162,28.014,6,2
CCCCC=C,CCCCCCCCC,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-6.1,0.0,[-6.0976],['CompSol Binary (entry number=11069)'],84.162,128.259,6,9
CCCCC=C,CCCCCCCC,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.39,0.0,[-5.389],['CompSol Binary (entry number=11078)'],84.162,114.232,6,8
CCCCC=C,CCCCC,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.34,0.0,[-3.3393],['CompSol Binary (entry number=11079)'],84.162,72.151,6,5
CCCCC=C,CSC,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",InChI=1/C2H6S/c1-3-2/h1-2H3,-3.07,0.0,[-3.0724],['CompSol Binary (entry number=11084)'],84.162,62.137,6,3
C1C=CC2=CC=CC=C21,CC(=C)C=C,"InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-3.1,0.0,[-3.0956],['CompSol Binary (entry number=11107)'],116.163,68.119,9,5
C1C=CC2=CC=CC=C21,CC=C(C)C,"InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-3.05,0.0,[-3.0498],['CompSol Binary (entry number=11108)'],116.163,70.135,9,5
C1C=CC2=CC=CC=C21,CCC(C)C,"InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2","InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",-2.54,0.0,[-2.5387],['CompSol Binary (entry number=11109)'],116.163,72.151,9,5
C1C=CC2=CC=CC=C21,C1=CC=CC=C1,"InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.39,0.0,[-4.3939],['CompSol Binary (entry number=11110)'],116.163,78.114,9,6
C1C=CC2=CC=CC=C21,C1CCCCC1,"InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.92,0.0,[-3.9195],['CompSol Binary (entry number=11111)'],116.163,84.162,9,6
C1C=CC2=CC=CC=C21,CCCCCC,"InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.49,0.0,[-3.4896],['CompSol Binary (entry number=11112)'],116.163,86.178,9,6
C1C=CC2=CC=CC=C21,CCCCC,"InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.75,0.0,[-2.7481],['CompSol Binary (entry number=11113)'],116.163,72.151,9,5
CN1CCCC1=O,CCCCO,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-6.26,0.0,[-6.2637],['CompSol Binary (entry number=11325)'],99.133,74.123,7,5
CN1CCCC1=O,CCCCC#C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",-4.11,0.0,[-4.105],['CompSol Binary (entry number=11421)'],99.133,82.146,7,6
CN1CCCC1=O,CC#C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C3H4/c1-3-2/h1H,2H3",-2.47,0.0,[-2.4651],['CompSol Binary (entry number=11490)'],99.133,40.065,7,3
CN1CCCC1=O,CC(=C)C(=C)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3",-3.55,0.0,[-3.546],['CompSol Binary (entry number=11507)'],99.133,82.146,7,6
CN1CCCC1=O,CC(C)CO,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-6.03,0.0,[-6.0268],['CompSol Binary (entry number=11561)'],99.133,74.123,7,5
CN1CCCC1=O,CC(C)CC(=O)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3",-5.14,0.0,[-5.1375],['CompSol Binary (entry number=11664)'],99.133,100.161,7,7
CN1CCCC1=O,CCOC(=O)C,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-4.16,0.0,[-4.1646],['CompSol Binary (entry number=11680)'],99.133,88.106,7,6
CN1CCCC1=O,C1CCCCCC1,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2,-3.99,0.0,[-3.9891],['CompSol Binary (entry number=11853)'],99.133,98.189,7,7
CN1CCCC1=O,C1CCCCCCC1,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2,-4.77,0.0,[-4.7741],['CompSol Binary (entry number=11949)'],99.133,112.216,7,8
CN1CCCC1=O,O=S=O,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",InChI=1/O2S/c1-3-2,-3.11,0.0,[-3.1136],['CompSol Binary (entry number=12466)'],99.133,64.065,7,3
CC1=CC=CC2=CC=CC=C12,CC(=C)C=C,"InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.94,0.0,[-2.945],['CompSol Binary (entry number=12618)'],142.201,68.119,11,5
CC1=CC=CC2=CC=CC=C12,CC=C(C)C,"InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.88,0.0,[-2.8754],['CompSol Binary (entry number=12620)'],142.201,70.135,11,5
CC1=CC=CC2=CC=CC=C12,C1=CC=CC=C1,"InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.17,0.0,[-4.1657],['CompSol Binary (entry number=12661)'],142.201,78.114,11,6
CC1=CC=CC2=CC=CC=C12,C1CCCCC1,"InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.8,0.0,[-3.8047],['CompSol Binary (entry number=12696)'],142.201,84.162,11,6
CC1=CC=CC2=CC=CC=C12,CCCCCC,"InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.36,0.0,[-3.3649],['CompSol Binary (entry number=12716)'],142.201,86.178,11,6
CC1=CC=CC2=CC=CC=C12,CCCCC,"InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.63,0.0,[-2.6337],['CompSol Binary (entry number=12761)'],142.201,72.151,11,5
CN1CCCC1,C=C,"InChI=1/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3",InChI=1/C2H4/c1-2/h1-2H2,-0.32,0.0,[-0.3217],['CompSol Binary (entry number=12784)'],85.15,28.054,6,2
CN1CCCC1,[HH],"InChI=1/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3",InChI=1/H2/h1H,1.38,0.0,[1.3848],['CompSol Binary (entry number=12785)'],85.15,2.016,6,0
CCCCCCCC=C,CCO,"InChI=1/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-2.34,0.0,[-2.3362],['CompSol Binary (entry number=12843)'],126.243,46.069,9,3
CCCCCCCCO,C(C(F)(F)F)(C(F)(F)F)F,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H",-1.12,0.0,[-1.1236],['CompSol Binary (entry number=13165)'],130.231,170.027,9,10
CCCCCCCCO,C(C(F)(F)F)F,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2H2F4/c3-1-2(4,5)6/h1H2",-0.89,0.0,[-0.885],['CompSol Binary (entry number=13171)'],130.231,102.03,9,6
CCCCCCCCO,C(C(Cl)Cl)(Cl)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,-5.84,0.0,[-5.8384],['CompSol Binary (entry number=13181)'],130.231,167.85,9,6
CCCCCCCCO,C(=C(F)F)(C(F)(F)F)F,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C3F6/c4-1(2(5)6)3(7,8)9",-0.32,0.0,[-0.3246],['CompSol Binary (entry number=13183)'],130.231,150.021,9,9
CCCCCCCCO,C(C(F)(F)Cl)(F)(F)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2Cl2F4/c3-1(5,6)2(4,7)8",-1.61,0.0,[-1.6137],['CompSol Binary (entry number=13231)'],130.231,170.92,9,8
CCCCCCCCO,CC(F)(F)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2H3ClF2/c1-2(3,4)5/h1H3",-1.62,0.0,[-1.6241],['CompSol Binary (entry number=13264)'],130.231,100.495,9,5
CCCCCCCCO,CC(C)C(C)C(C)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.33,0.03,"[-4.3637, -4.303]","['CompSol Binary (entry number=13314)', 'CompSol Binary (entry number=13315)']",130.231,114.232,9,8
CCCCCCCCO,CC(C)CC(C)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.57,0.025,"[-3.5956, -3.5457]","['CompSol Binary (entry number=13316)', 'CompSol Binary (entry number=13317)']",130.231,100.205,9,7
CCCCCCCCO,CC(C)CCC(C)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.21,0.03,"[-4.2372, -4.1765]","['CompSol Binary (entry number=13318)', 'CompSol Binary (entry number=13319)']",130.231,114.232,9,8
CCCCCCCCO,C(C(F)(F)F)(F)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2HClF4/c3-1(4)2(5,6)7/h1H",-1.67,0.0,[-1.6665],['CompSol Binary (entry number=13340)'],130.231,136.475,9,7
CCCCCCCCO,C(=C(F)F)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/C2HClF2/c3-1-2(4)5/h1H,-1.69,0.0,[-1.6935],['CompSol Binary (entry number=13354)'],130.231,98.479,9,5
CCCCCCCCO,CCCC(C)C,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.18,0.015,"[-3.1984, -3.1689]","['CompSol Binary (entry number=13369)', 'CompSol Binary (entry number=13370)']",130.231,86.178,9,6
CCCCCCCCO,CC=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2H4O/c1-2-3/h2H,1H3",-3.65,0.0,[-3.6544],['CompSol Binary (entry number=13407)'],130.231,44.053,9,3
CCCCCCCCO,C(C(F)(F)Cl)(F)(F)F,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2ClF5/c3-1(4,5)2(6,7)8",-0.39,0.0,[-0.3857],['CompSol Binary (entry number=13466)'],130.231,154.465,9,8
CCCCCCCCO,C(F)(F)(F)Cl,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/CClF3/c2-1(3,4)5",-0.06,0.0,[-0.0614],['CompSol Binary (entry number=13472)'],130.231,104.458,9,5
CCCCCCCCO,C(F)F,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/CH2F2/c2-1-3/h1H2,-0.57,0.0,[-0.5678],['CompSol Binary (entry number=13506)'],130.231,52.023,9,3
CCCCCCCCO,CCC1CCCCC1,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.84,0.03,"[-4.8081, -4.8684]","['CompSol Binary (entry number=13530)', 'CompSol Binary (entry number=13531)']",130.231,112.216,9,8
CCCCCCCCO,CCCCCC=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3",-5.95,0.0,[-5.9536],['CompSol Binary (entry number=13552)'],130.231,100.161,9,7
CCCCCCCCO,CCCCCCCCC,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.29,0.027,"[-5.3133, -5.2596]","['CompSol Binary (entry number=13606)', 'CompSol Binary (entry number=13607)']",130.231,128.259,9,9
CCCCCCCCO,CCCCCCCC=O,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3",-7.26,0.0,[-7.2638],['CompSol Binary (entry number=13608)'],130.231,128.215,9,9
CCCCCCCCO,C(C(F)(F)F)(F)F,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","InChI=1/C2HF5/c3-1(4)2(5,6)7/h1H",-0.57,0.0,[-0.5717],['CompSol Binary (entry number=13622)'],130.231,120.02,9,7
CCCCCCCCO,C(F)(F)F,"InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",InChI=1/CHF3/c2-1(3)4/h1H,-0.21,0.0,[-0.2068],['CompSol Binary (entry number=13686)'],130.231,70.013,9,4
CCCCCCC=C,CC(C)C(C)C(C)C,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.92,0.0,[-4.9246],['CompSol Binary (entry number=13702)'],112.216,114.232,8,8
CCCCCCC=C,CC(C)CC(C)C,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.16,0.0,[-4.1615],['CompSol Binary (entry number=13703)'],112.216,100.205,8,7
CCCCCCC=C,CC(C)CCC(C)C,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.85,0.0,[-4.848],['CompSol Binary (entry number=13704)'],112.216,114.232,8,8
CCCCCCC=C,CCCC(C)C,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.73,0.0,[-3.7263],['CompSol Binary (entry number=13708)'],112.216,86.178,8,6
CCCCCCC=C,C(=O)=O,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",InChI=1/CO2/c2-1-3,-0.45,0.002,"[-0.4488, -0.4528]","['CompSol Binary (entry number=13739)', 'CompSol Binary (entry number=13740)']",112.216,44.009,8,3
CCCCCCC=C,C1CCCCC1,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.18,0.0,[-4.1815],['CompSol Binary (entry number=13755)'],112.216,84.162,8,6
CCCCCCC=C,CCC1CCCCC1,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.34,0.0,[-5.3413],['CompSol Binary (entry number=13761)'],112.216,112.216,8,8
CCCCCCC=C,CCCCCCC,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.63,0.0,[-4.6293],['CompSol Binary (entry number=13762)'],112.216,100.205,8,7
CCCCCCC=C,CCCCCC,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.93,0.0,[-3.9265],['CompSol Binary (entry number=13763)'],112.216,86.178,8,6
CCCCCCC=C,[HH],"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",InChI=1/H2/h1H,1.36,0.0,[1.358],['CompSol Binary (entry number=13764)'],112.216,2.016,8,0
CCCCCCC=C,C,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",InChI=1/CH4/h1H4,0.23,0.006,"[0.225, 0.2228, 0.237]","['CompSol Binary (entry number=13796)', 'CompSol Binary (entry number=13797)', 'CompSol Binary (entry number=13798)']",112.216,16.043,8,1
CCCCCCC=C,N#N,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",InChI=1/N2/c1-2,1.17,0.014,"[1.1541, 1.1823]","['CompSol Binary (entry number=13831)', 'CompSol Binary (entry number=13832)']",112.216,28.014,8,2
CCCCCCC=C,CCCCCCCCC,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.95,0.0,[-5.9454],['CompSol Binary (entry number=13841)'],112.216,128.259,8,9
CCCCCCC=C,CCCCCCCC,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.28,0.0,[-5.2826],['CompSol Binary (entry number=13842)'],112.216,114.232,8,8
CCCCCCC=C,CCCCC,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.24,0.0,[-3.2426],['CompSol Binary (entry number=13844)'],112.216,72.151,8,5
CCCCCO,CC(C)(C)Cl,"InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.23,0.0,[-3.2293],['CompSol Binary (entry number=13997)'],88.15,92.569,6,5
CC(=O)C1=CC=CC=C1,CC(C)C(C)C(C)C,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.96,0.042,"[-3.92, -4.0039]","['CompSol Binary (entry number=14289)', 'CompSol Binary (entry number=14290)']",120.151,114.232,9,8
CC(=O)C1=CC=CC=C1,CC(C)CC(C)C,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.18,0.04,"[-3.225, -3.1448]","['CompSol Binary (entry number=14291)', 'CompSol Binary (entry number=14292)']",120.151,100.205,9,7
CC(=O)C1=CC=CC=C1,CC(C)CCC(C)C,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.84,0.094,"[-3.9358, -3.7484]","['CompSol Binary (entry number=14293)', 'CompSol Binary (entry number=14294)']",120.151,114.232,9,8
CC(=O)C1=CC=CC=C1,CC(=C)C=C,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.93,0.0,[-2.931],['CompSol Binary (entry number=14299)'],120.151,68.119,9,5
CC(=O)C1=CC=CC=C1,CC=C(C)C,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.79,0.0,[-2.7892],['CompSol Binary (entry number=14301)'],120.151,70.135,9,5
CC(=O)C1=CC=CC=C1,CCCC(C)C,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.84,0.034,"[-2.8764, -2.808]","['CompSol Binary (entry number=14305)', 'CompSol Binary (entry number=14306)']",120.151,86.178,9,6
CC(=O)C1=CC=CC=C1,C1=CC=CC=C1,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.28,0.007,"[-4.2744, -4.2891]","['CompSol Binary (entry number=14316)', 'CompSol Binary (entry number=14319)']",120.151,78.114,9,6
CC(=O)C1=CC=CC=C1,C1CCCCC1,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.52,0.037,"[-3.4743, -3.5088, -3.5638]","['CompSol Binary (entry number=14326)', 'CompSol Binary (entry number=14327)', 'CompSol Binary (entry number=14328)']",120.151,84.162,9,6
CC(=O)C1=CC=CC=C1,CCC1CCCCC1,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.54,0.033,"[-4.5099, -4.5761]","['CompSol Binary (entry number=14349)', 'CompSol Binary (entry number=14350)']",120.151,112.216,9,8
CC(=O)C1=CC=CC=C1,CCCCCCC,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.69,0.036,"[-3.6494, -3.7364, -3.6945]","['CompSol Binary (entry number=14354)', 'CompSol Binary (entry number=14355)', 'CompSol Binary (entry number=14357)']",120.151,100.205,9,7
CC(=O)C1=CC=CC=C1,CCCCCC,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.04,0.045,"[-3.1086, -2.9873, -3.0483, -3.0189]","['CompSol Binary (entry number=14358)', 'CompSol Binary (entry number=14362)', 'CompSol Binary (entry number=14363)', 'CompSol Binary (entry number=14365)']",120.151,86.178,9,6
CC(=O)C1=CC=CC=C1,CCI,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.05,0.0,[-4.051],['CompSol Binary (entry number=14367)'],120.151,155.966,9,3
CC(=O)C1=CC=CC=C1,CCN(CC)CC,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-3.93,0.0,[-3.9255],['CompSol Binary (entry number=14377)'],120.151,101.193,9,7
CC(=O)C1=CC=CC=C1,CCCCCCCCC,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.92,0.043,"[-4.9595, -4.873]","['CompSol Binary (entry number=14380)', 'CompSol Binary (entry number=14383)']",120.151,128.259,9,9
CC(=O)C1=CC=CC=C1,CCCCC,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.43,0.029,"[-2.4024, -2.4181, -2.4699]","['CompSol Binary (entry number=14390)', 'CompSol Binary (entry number=14391)', 'CompSol Binary (entry number=14393)']",120.151,72.151,9,5
CCCN,[HH],"InChI=1/C3H9N/c1-2-3-4/h2-4H2,1H3",InChI=1/H2/h1H,1.35,0.0,[1.3515],['CompSol Binary (entry number=14401)'],59.112,2.016,4,0
CCCO,CC(Cl)(Cl)Cl,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3",-3.94,0.0,[-3.94],['CompSol Binary (entry number=14462)'],60.096,133.405,4,5
CCCO,CC(C)CCC(C)C,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.07,0.013,"[-4.0613, -4.0877]","['CompSol Binary (entry number=14582)', 'CompSol Binary (entry number=14583)']",60.096,114.232,4,8
CCCO,C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23",-1.24,0.0,[-1.2362],['CompSol Binary (entry number=14999)'],60.096,388.045,4,23
CCCO,C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20",-0.96,0.0,[-0.9591],['CompSol Binary (entry number=15154)'],60.096,338.038,4,20
CCCO,O,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",InChI=1/H2O/h1H2,-4.76,0.112,"[-4.8685, -4.6444]","['CompSol Binary (entry number=15171)', 'CompSol Binary (entry number=15193)']",60.096,18.015,4,1
CCCOCC(C)O,O,"InChI=1/C6H14O2/c1-3-4-8-5-6(2)7/h6-7H,3-5H2,1-2H3",InChI=1/H2O/h1H2,-4.29,0.0,[-4.2932],['CompSol Binary (entry number=15275)'],118.176,18.015,8,1
CCCCOCCOCCOCCO,C(=O)=O,"InChI=1/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3",InChI=1/CO2/c2-1-3,-0.48,0.0,[-0.4783],['CompSol Binary (entry number=15416)'],206.282,44.009,14,3
CCCCOCCOCCOCCO,CC,"InChI=1/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3",InChI=1/C2H6/c1-2/h1-2H3,-0.23,0.0,[-0.2344],['CompSol Binary (entry number=15419)'],206.282,30.07,14,2
CCCCOCCOCCOCCO,C,"InChI=1/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3",InChI=1/CH4/h1H4,0.7,0.0,[0.6996],['CompSol Binary (entry number=15422)'],206.282,16.043,14,1
COCCOCCOCCO,C(=O)=O,"InChI=1/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3",InChI=1/CO2/c2-1-3,-0.5,0.0,[-0.4986],['CompSol Binary (entry number=15429)'],164.201,44.009,11,3
C(COCCO)N,CC,"InChI=1/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2",InChI=1/C2H6/c1-2/h1-2H3,0.38,0.0,"[0.3805, 0.3805]","['CompSol Binary (entry number=15447)', 'CompSol Binary (entry number=15451)']",105.137,30.07,7,2
CCCCOCCOCCO,C(=O)=O,"InChI=1/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3",InChI=1/CO2/c2-1-3,-0.23,0.0,[-0.2329],['CompSol Binary (entry number=15474)'],162.229,44.009,11,3
CCOCCOCCO,C(=O)=O,"InChI=1/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3",InChI=1/CO2/c2-1-3,-0.51,0.0,[-0.5093],['CompSol Binary (entry number=15477)'],134.175,44.009,9,3
COCCOCCO,CCCC,"InChI=1/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.36,0.0,[-1.359],['CompSol Binary (entry number=15487)'],120.148,58.124,8,4
COCCOCCO,C(=O)=O,"InChI=1/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3",InChI=1/CO2/c2-1-3,-0.7,0.004,"[-0.6973, -0.7043]","['CompSol Binary (entry number=15488)', 'CompSol Binary (entry number=15489)']",120.148,44.009,8,3
COCCOCCO,S,"InChI=1/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3",InChI=1/H2S/h1H2,-1.91,0.0,[-1.9114],['CompSol Binary (entry number=15492)'],120.148,34.083,8,1
COCCOCCO,CCC,"InChI=1/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-0.77,0.0,[-0.7672],['CompSol Binary (entry number=15493)'],120.148,44.097,8,3
COCCOCCO,O=S=O,"InChI=1/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3",InChI=1/O2S/c1-3-2,-4.09,0.0,[-4.0889],['CompSol Binary (entry number=15494)'],120.148,64.065,8,3
C(COCCOCCO)O,CC(C)C1=CC=CC=C1,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",-4.56,0.0,[-4.5644],['CompSol Binary (entry number=15538)'],150.174,120.195,10,9
C(COCCOCCO)O,CCCC=CC,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3",-2.02,0.0,[-2.0157],['CompSol Binary (entry number=15542)'],150.174,84.162,10,6
C(COCCOCCO)O,C1CCC2=CC=CC=C2C1,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",-6.07,0.0,[-6.0726],['CompSol Binary (entry number=15558)'],150.174,132.206,10,10
C(COCCOCCO)O,CC1=CC=CC=C1C,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",-4.61,0.0,[-4.6121],['CompSol Binary (entry number=15575)'],150.174,106.168,10,8
C(COCCOCCO)O,CC1=CC(=CC=C1)C,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",-4.4,0.0,[-4.3961],['CompSol Binary (entry number=15582)'],150.174,106.168,10,8
C(COCCOCCO)O,CC1=CC=C(C=C1)C,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",-4.37,0.0,[-4.3726],['CompSol Binary (entry number=15586)'],150.174,106.168,10,8
C(COCCOCCO)O,C1COCCO1,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-3.88,0.0,[-3.8773],['CompSol Binary (entry number=15588)'],150.174,88.106,10,6
C(COCCOCCO)O,CCCCCCCCC=C,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3",-3.58,0.0,[-3.5775],['CompSol Binary (entry number=15592)'],150.174,140.27,10,10
C(COCCOCCO)O,CCCCCC=C,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-2.27,0.044,"[-2.2265, -2.3142]","['CompSol Binary (entry number=15598)', 'CompSol Binary (entry number=15607)']",150.174,98.189,10,7
C(COCCOCCO)O,CCCCC=C,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-1.83,0.039,"[-1.8657, -1.7868]","['CompSol Binary (entry number=15620)', 'CompSol Binary (entry number=15622)']",150.174,84.162,10,6
C(COCCOCCO)O,CCCCCCC=C,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-2.78,0.0,[-2.7801],['CompSol Binary (entry number=15643)'],150.174,112.216,10,8
C(COCCOCCO)O,CC(C)CC(C)(C)C,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",-1.88,0.0,[-1.8837],['CompSol Binary (entry number=15656)'],150.174,114.232,10,8
C(COCCOCCO)O,CC(=C)C(=C)C,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3",-2.49,0.0,[-2.4856],['CompSol Binary (entry number=15672)'],150.174,82.146,10,6
C(COCCOCCO)O,CC(=C)CC(C)(C)C,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3",-2.29,0.0,[-2.2936],['CompSol Binary (entry number=15674)'],150.174,112.216,10,8
C(COCCOCCO)O,CCC(=O)C,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.14,0.0,[-3.1389],['CompSol Binary (entry number=15676)'],150.174,72.107,10,5
C(COCCOCCO)O,CC(C)(C)Cl,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-2.49,0.0,[-2.4869],['CompSol Binary (entry number=15677)'],150.174,92.569,10,5
C(COCCOCCO)O,C1=CC=CC=C1,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.43,0.051,"[-3.4012, -3.5271, -3.423, -3.3887, -3.4012]","['CompSol Binary (entry number=15692)', 'CompSol Binary (entry number=15694)', 'CompSol Binary (entry number=15695)', 'CompSol Binary (entry number=15698)', 'CompSol Binary (entry number=15703)']",150.174,78.114,10,6
C(COCCOCCO)O,C1CCCCC1,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.26,0.024,"[-2.2688, -2.2315, -2.2883]","['CompSol Binary (entry number=15751)', 'CompSol Binary (entry number=15752)', 'CompSol Binary (entry number=15755)']",150.174,84.162,10,6
C(COCCOCCO)O,C1CCC=CC1,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",-2.73,0.0,[-2.7253],['CompSol Binary (entry number=15760)'],150.174,82.146,10,6
C(COCCOCCO)O,CCCCCCCCCC,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",-3.33,0.0,[-3.332],['CompSol Binary (entry number=15767)'],150.174,142.286,10,10
C(COCCOCCO)O,CCCCCCCCCCCC,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",-4.27,0.0,[-4.2655],['CompSol Binary (entry number=15789)'],150.174,170.34,10,12
C(COCCOCCO)O,CCO,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.17,0.0,[-4.1671],['CompSol Binary (entry number=15804)'],150.174,46.069,10,3
C(COCCOCCO)O,CCC1=CC=CC=C1,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-4.31,0.044,"[-4.3537, -4.2657]","['CompSol Binary (entry number=15816)', 'CompSol Binary (entry number=15817)']",150.174,106.168,10,8
C(COCCOCCO)O,CCC1CCCCC1,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.01,0.0,[-3.0112],['CompSol Binary (entry number=15823)'],150.174,112.216,10,8
C(COCCOCCO)O,CCCCCCC,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-1.97,0.062,"[-1.9091, -2.0335]","['CompSol Binary (entry number=15829)', 'CompSol Binary (entry number=15833)']",150.174,100.205,10,7
C(COCCOCCO)O,CCCCCC,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.54,0.075,"[-1.6032, -1.42, -1.5476, -1.6032]","['CompSol Binary (entry number=15856)', 'CompSol Binary (entry number=15865)', 'CompSol Binary (entry number=15869)', 'CompSol Binary (entry number=15870)']",150.174,86.178,10,6
C(COCCOCCO)O,S,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2",InChI=1/H2S/h1H2,-1.32,0.0,[-1.3175],['CompSol Binary (entry number=15872)'],150.174,34.083,10,1
C(COCCOCCO)O,CC1CCCCC1,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-2.44,0.028,"[-2.4673, -2.4118]","['CompSol Binary (entry number=15900)', 'CompSol Binary (entry number=15907)']",150.174,98.189,10,7
C(COCCOCCO)O,C[N+](=O)[O-],"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.01,0.0,[-4.0063],['CompSol Binary (entry number=15917)'],150.174,61.04,10,4
C(COCCOCCO)O,CCCCCCCCC,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-2.92,0.057,"[-2.867, -2.9809]","['CompSol Binary (entry number=15918)', 'CompSol Binary (entry number=15927)']",150.174,128.259,10,9
C(COCCOCCO)O,CCCC1=CC=CC=C1,"InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",-4.69,0.0,[-4.6916],['CompSol Binary (entry number=15962)'],150.174,120.195,10,9
CN(CCO)CCO,C,"InChI=1/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",InChI=1/CH4/h1H4,1.18,0.0,[1.1826],['CompSol Binary (entry number=16024)'],119.164,16.043,8,1
C(COCCOCCOCCO)O,CCCCCCCCC=C,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3",-3.78,0.0,[-3.7827],['CompSol Binary (entry number=16031)'],194.227,140.27,13,10
C(COCCOCCOCCO)O,CCCCCC=C,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-2.4,0.0,[-2.4023],['CompSol Binary (entry number=16034)'],194.227,98.189,13,7
C(COCCOCCOCCO)O,CCCCC=C,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-1.94,0.0,[-1.9397],['CompSol Binary (entry number=16037)'],194.227,84.162,13,6
C(COCCOCCOCCO)O,C1=CC=CC=C1,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.56,0.0,[-3.5578],['CompSol Binary (entry number=16051)'],194.227,78.114,13,6
C(COCCOCCOCCO)O,C1CCCCC1,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.34,0.0,[-2.3426],['CompSol Binary (entry number=16061)'],194.227,84.162,13,6
C(COCCOCCOCCO)O,CCCCCCCCCC,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",-3.61,0.0,[-3.6142],['CompSol Binary (entry number=16069)'],194.227,142.286,13,10
C(COCCOCCOCCO)O,CCCCCCCCCCCC,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",-4.58,0.0,[-4.5832],['CompSol Binary (entry number=16079)'],194.227,170.34,13,12
C(COCCOCCOCCO)O,CCS,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C2H6S/c1-2-3/h3H,2H2,1H3",-2.7,0.0,[-2.698],['CompSol Binary (entry number=16082)'],194.227,62.137,13,3
C(COCCOCCOCCO)O,CCC1=CC=CC=C1,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-4.38,0.0,[-4.3817],['CompSol Binary (entry number=16102)'],194.227,106.168,13,8
C(COCCOCCOCCO)O,CCCCCCC,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.13,0.0,[-2.1258],['CompSol Binary (entry number=16109)'],194.227,100.205,13,7
C(COCCOCCOCCO)O,CCCCCC,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.65,0.0,[-1.6545],['CompSol Binary (entry number=16122)'],194.227,86.178,13,6
C(COCCOCCOCCO)O,CC1=CC=CC=C1,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-3.99,0.0,[-3.9906],['CompSol Binary (entry number=16129)'],194.227,92.141,13,7
C(COCCOCCOCCO)O,CC1CCCCC1,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-2.55,0.0,[-2.5516],['CompSol Binary (entry number=16149)'],194.227,98.189,13,7
C(COCCOCCOCCO)O,CCCCCCCCC,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-3.13,0.0,[-3.1252],['CompSol Binary (entry number=16157)'],194.227,128.259,13,9
C(COCCOCCOCCO)O,CCCCCCCC,"InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-2.71,0.0,[-2.7107],['CompSol Binary (entry number=16173)'],194.227,114.232,13,8
CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,CCCC,"InChI=1/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.97,0.0,[-2.9719],['CompSol Binary (entry number=16251)'],226.448,58.124,16,4
CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,CC,"InChI=1/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3",InChI=1/C2H6/c1-2/h1-2H3,-1.5,0.0,[-1.5005],['CompSol Binary (entry number=16252)'],226.448,30.07,16,2
CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,C,"InChI=1/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3",InChI=1/CH4/h1H4,-0.56,0.0,[-0.5603],['CompSol Binary (entry number=16253)'],226.448,16.043,16,1
CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,CCC,"InChI=1/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-2.21,0.0,[-2.2147],['CompSol Binary (entry number=16254)'],226.448,44.097,16,3
CC(C)CC(C)(C)C,O,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",InChI=1/H2O/h1H2,-0.52,0.0,[-0.5176],['CompSol Binary (entry number=16590)'],114.232,18.015,8,1
CC(C)CCC(C)(C)C,O,"InChI=1/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3",InChI=1/H2O/h1H2,-0.49,0.0,[-0.4908],['CompSol Binary (entry number=16592)'],128.259,18.015,9,1
CCC(C)(C)C,CCCCCC,"InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-4.04,0.0,[-4.0431],['CompSol Binary (entry number=16593)'],86.178,86.178,6,6
CCC(C)(C)C,O,"InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H3",InChI=1/H2O/h1H2,-0.51,0.0,[-0.5058],['CompSol Binary (entry number=16613)'],86.178,18.015,6,1
C(COCCO)O,CC(C)C1=CC=CC=C1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",-4.43,0.0,[-4.4275],['CompSol Binary (entry number=16631)'],106.121,120.195,7,9
C(COCCO)O,CCCC=CC,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3",-1.92,0.0,[-1.9242],['CompSol Binary (entry number=16632)'],106.121,84.162,7,6
C(COCCO)O,C1CCC2=CC=CC=C2C1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",-5.9,0.0,[-5.8969],['CompSol Binary (entry number=16635)'],106.121,132.206,7,10
C(COCCO)O,CC1=CC=CC=C1C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",-4.48,0.008,"[-4.4868, -4.4713]","['CompSol Binary (entry number=16639)', 'CompSol Binary (entry number=16642)']",106.121,106.168,7,8
C(COCCO)O,CC1=CC(=CC(=C1)C)C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",-4.65,0.0,[-4.6472],['CompSol Binary (entry number=16648)'],106.121,120.195,7,9
C(COCCO)O,CC1=CC(=CC=C1)C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",-4.26,0.0,[-4.2573],['CompSol Binary (entry number=16651)'],106.121,106.168,7,8
C(COCCO)O,CC1=CC=C(C=C1)C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",-4.23,0.0,[-4.2348],['CompSol Binary (entry number=16664)'],106.121,106.168,7,8
C(COCCO)O,CCCCO,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-5.85,0.0,[-5.8532],['CompSol Binary (entry number=16672)'],106.121,74.123,7,5
C(COCCO)O,CCCCCCCCC=C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3",-3.32,0.0,[-3.3241],['CompSol Binary (entry number=16681)'],106.121,140.27,7,10
C(COCCO)O,CCCCCC=C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-2.1,0.074,"[-2.068, -2.2071, -2.0379]","['CompSol Binary (entry number=16692)', 'CompSol Binary (entry number=16698)', 'CompSol Binary (entry number=16699)']",106.121,98.189,7,7
C(COCCO)O,CCCCC=C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-1.73,0.08,"[-1.8464, -1.6695, -1.6872]","['CompSol Binary (entry number=16710)', 'CompSol Binary (entry number=16712)', 'CompSol Binary (entry number=16718)']",106.121,84.162,7,6
C(COCCO)O,CCCCCCC1=CC=CC2=CC=CC=C21,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C16H20/c1-2-3-4-5-9-14-11-8-12-15-10-6-7-13-16(14)15/h6-8,10-13H,2-5,9H2,1H3",-8.95,0.0,[-8.9533],['CompSol Binary (entry number=16721)'],106.121,212.336,7,16
C(COCCO)O,CC1=CC=CC2=CC=CC=C12,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3",-7.33,0.0,[-7.3291],['CompSol Binary (entry number=16729)'],106.121,142.201,7,11
C(COCCO)O,CCCCCCC=C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-2.55,0.109,"[-2.441, -2.6589]","['CompSol Binary (entry number=16734)', 'CompSol Binary (entry number=16740)']",106.121,112.216,7,8
C(COCCO)O,CCCC=C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",-1.23,0.0,[-1.2265],['CompSol Binary (entry number=16753)'],106.121,70.135,7,5
C(COCCO)O,CCCO,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-5.2,0.0,[-5.2001],['CompSol Binary (entry number=16760)'],106.121,60.096,7,4
C(COCCO)O,CC(C)CC(C)(C)C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",-1.78,0.0,[-1.7838],['CompSol Binary (entry number=16770)'],106.121,114.232,7,8
C(COCCO)O,CC(=C)C(=C)C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3",-2.47,0.0,[-2.4685],['CompSol Binary (entry number=16771)'],106.121,82.146,7,6
C(COCCO)O,CC(=C)CC(C)(C)C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3",-2.19,0.0,[-2.1873],['CompSol Binary (entry number=16773)'],106.121,112.216,7,8
C(COCCO)O,CC(C)(C)Cl,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-2.39,0.0,[-2.3939],['CompSol Binary (entry number=16777)'],106.121,92.569,7,5
C(COCCO)O,CC(C)CO,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-5.51,0.0,[-5.5094],['CompSol Binary (entry number=16778)'],106.121,74.123,7,5
C(COCCO)O,CC(C)O,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-4.77,0.0,[-4.7658],['CompSol Binary (entry number=16780)'],106.121,60.096,7,4
C(COCCO)O,CC(=O)C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.32,0.0,[-3.324],['CompSol Binary (entry number=16784)'],106.121,58.08,7,4
C(COCCO)O,CC(C)CC(=O)C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3",-4.21,0.0,[-4.2132],['CompSol Binary (entry number=16785)'],106.121,100.161,7,7
C(COCCO)O,CCOC(=O)C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.53,0.0,[-3.5318],['CompSol Binary (entry number=16788)'],106.121,88.106,7,6
C(COCCO)O,CC(=O)OC,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.32,0.0,[-3.3159],['CompSol Binary (entry number=16789)'],106.121,74.079,7,5
C(COCCO)O,C1=CC=CC=C1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.38,0.053,"[-3.421, -3.4303, -3.2705, -3.3, -3.3851, -3.3851, -3.4136, -3.42, -3.3679]","['CompSol Binary (entry number=16793)', 'CompSol Binary (entry number=16794)', 'CompSol Binary (entry number=16797)', 'CompSol Binary (entry number=16800)', 'CompSol Binary (entry number=16808)', 'CompSol Binary (entry number=16810)', 'CompSol Binary (entry number=16813)', 'CompSol Binary (entry number=16814)', 'CompSol Binary (entry number=16817)']",106.121,78.114,7,6
C(COCCO)O,CCCCC1=CC=CC=C1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",-4.81,0.0,[-4.8114],['CompSol Binary (entry number=16823)'],106.121,134.222,7,10
C(COCCO)O,CCCCC1CCCCC1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3",-3.78,0.0,[-3.7844],['CompSol Binary (entry number=16828)'],106.121,140.27,7,10
C(COCCO)O,C(=O)=O,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",InChI=1/CO2/c2-1-3,-0.28,0.0,[-0.2844],['CompSol Binary (entry number=16835)'],106.121,44.009,7,3
C(COCCO)O,C1CCCCC1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.16,0.053,"[-2.1738, -2.2655, -2.1388, -2.1589, -2.1026, -2.1204]","['CompSol Binary (entry number=16848)', 'CompSol Binary (entry number=16850)', 'CompSol Binary (entry number=16853)', 'CompSol Binary (entry number=16854)', 'CompSol Binary (entry number=16857)', 'CompSol Binary (entry number=16860)']",106.121,84.162,7,6
C(COCCO)O,C1CCC=CC1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",-2.63,0.0,[-2.6253],['CompSol Binary (entry number=16868)'],106.121,82.146,7,6
C(COCCO)O,CCCCCCCCCC,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",-3.2,0.101,"[-3.2704, -3.3298, -3.1022, -3.1022]","['CompSol Binary (entry number=16875)', 'CompSol Binary (entry number=16876)', 'CompSol Binary (entry number=16882)', 'CompSol Binary (entry number=16885)']",106.121,142.286,7,10
C(COCCO)O,CCCCCCCCCCCC,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",-4.02,0.0,[-4.0179],['CompSol Binary (entry number=16889)'],106.121,170.34,7,12
C(COCCO)O,CCCCCCCCCCCCC1=CC=CC=C1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3",-7.69,0.0,[-7.6919],['CompSol Binary (entry number=16892)'],106.121,246.438,7,18
C(COCCO)O,CC,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",InChI=1/C2H6/c1-2/h1-2H3,0.47,0.0,[0.4656],['CompSol Binary (entry number=16897)'],106.121,30.07,7,2
C(COCCO)O,CCO,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.56,0.193,"[-4.7302, -4.6699, -4.2946]","['CompSol Binary (entry number=16912)', 'CompSol Binary (entry number=16913)', 'CompSol Binary (entry number=16914)']",106.121,46.069,7,3
C(COCCO)O,CCC1=CC=CC=C1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-4.15,0.099,"[-4.2282, -4.2582, -4.0474, -4.0469]","['CompSol Binary (entry number=16915)', 'CompSol Binary (entry number=16916)', 'CompSol Binary (entry number=16922)', 'CompSol Binary (entry number=16925)']",106.121,106.168,7,8
C(COCCO)O,CCC1CCCCC1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-2.81,0.07,"[-2.8845, -2.7436]","['CompSol Binary (entry number=16928)', 'CompSol Binary (entry number=16931)']",106.121,112.216,7,8
C(COCCO)O,CCCCCCC,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-1.9,0.107,"[-1.9323, -1.774, -2.1143, -1.8869, -1.774, -1.9234, -1.9269]","['CompSol Binary (entry number=16936)', 'CompSol Binary (entry number=16941)', 'CompSol Binary (entry number=16947)', 'CompSol Binary (entry number=16950)', 'CompSol Binary (entry number=16953)', 'CompSol Binary (entry number=16956)', 'CompSol Binary (entry number=16961)']",106.121,100.205,7,7
C(COCCO)O,CCCCCCCCCCCCCCCC,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",-5.77,0.0,[-5.7651],['CompSol Binary (entry number=16963)'],106.121,226.448,7,16
C(COCCO)O,CCCCCC,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.43,0.071,"[-1.4565, -1.4841, -1.4841, -1.42, -1.4796, -1.2908, -1.4729, -1.3325]","['CompSol Binary (entry number=16970)', 'CompSol Binary (entry number=16971)', 'CompSol Binary (entry number=16973)', 'CompSol Binary (entry number=16976)', 'CompSol Binary (entry number=16978)', 'CompSol Binary (entry number=16983)', 'CompSol Binary (entry number=16989)', 'CompSol Binary (entry number=16992)']",106.121,86.178,7,6
C(COCCO)O,S,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",InChI=1/H2S/h1H2,-1.34,0.0,[-1.338],['CompSol Binary (entry number=16996)'],106.121,34.083,7,1
C(COCCO)O,C,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",InChI=1/CH4/h1H4,1.25,0.0,[1.2545],['CompSol Binary (entry number=17000)'],106.121,16.043,7,1
C(COCCO)O,CO,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/CH4O/c1-2/h2H,1H3",-4.45,0.0,[-4.4475],['CompSol Binary (entry number=17008)'],106.121,32.042,7,2
C(COCCO)O,CC1CCCCC1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-2.38,0.099,"[-2.4173, -2.4197, -2.5605, -2.2826, -2.2644, -2.3583]","['CompSol Binary (entry number=17035)', 'CompSol Binary (entry number=17038)', 'CompSol Binary (entry number=17041)', 'CompSol Binary (entry number=17045)', 'CompSol Binary (entry number=17048)', 'CompSol Binary (entry number=17051)']",106.121,98.189,7,7
C(COCCO)O,CC1CCCC1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",-1.85,0.0,[-1.8545],['CompSol Binary (entry number=17054)'],106.121,84.162,7,6
C(COCCO)O,CCCCCCCCC,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-2.76,0.082,"[-2.6607, -2.7961, -2.8391, -2.6607, -2.8375]","['CompSol Binary (entry number=17060)', 'CompSol Binary (entry number=17063)', 'CompSol Binary (entry number=17071)', 'CompSol Binary (entry number=17072)', 'CompSol Binary (entry number=17076)']",106.121,128.259,7,9
C(COCCO)O,CCCCCCCC,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-2.35,0.177,"[-2.7246, -2.3811, -2.4153, -2.2042, -2.3579, -2.2102, -2.1687]","['CompSol Binary (entry number=17083)', 'CompSol Binary (entry number=17086)', 'CompSol Binary (entry number=17087)', 'CompSol Binary (entry number=17088)', 'CompSol Binary (entry number=17092)', 'CompSol Binary (entry number=17100)', 'CompSol Binary (entry number=17103)']",106.121,114.232,7,8
C(COCCO)O,CCCCC,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-0.86,0.0,[-0.8619],['CompSol Binary (entry number=17108)'],106.121,72.151,7,5
C(COCCO)O,CCCC1=CC=CC=C1,"InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",-4.55,0.0,[-4.5506],['CompSol Binary (entry number=17113)'],106.121,120.195,7,9
CC(C)OC(C)C,CCCCCl,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",-4.21,0.012,"[-4.2144, -4.2137, -4.2116, -4.2165, -4.1837]","['CompSol Binary (entry number=17134)', 'CompSol Binary (entry number=17135)', 'CompSol Binary (entry number=17136)', 'CompSol Binary (entry number=17137)', 'CompSol Binary (entry number=17138)']",102.177,92.569,7,5
CC(C)OC(C)C,CC(C)C(C)C(C)C,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.9,0.0,[-4.8999],['CompSol Binary (entry number=17166)'],102.177,114.232,7,8
CC(C)OC(C)C,CC(C)CC(C)C,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.18,0.0,[-4.18],['CompSol Binary (entry number=17181)'],102.177,100.205,7,7
CC(C)OC(C)C,CC(C)CCC(C)C,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.85,0.0,[-4.8522],['CompSol Binary (entry number=17182)'],102.177,114.232,7,8
CC(C)OC(C)C,CC(C)(C)Cl,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.53,0.0,[-3.5292],['CompSol Binary (entry number=17188)'],102.177,92.569,7,5
CC(C)OC(C)C,CCC(C)Cl,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",-3.95,0.005,"[-3.9498, -3.96]","['CompSol Binary (entry number=17195)', 'CompSol Binary (entry number=17196)']",102.177,92.569,7,5
CC(C)OC(C)C,CCCC(C)C,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.78,0.0,[-3.7814],['CompSol Binary (entry number=17199)'],102.177,86.178,7,6
CC(C)OC(C)C,C1CCCCC1,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.18,0.0,[-4.1828],['CompSol Binary (entry number=17248)'],102.177,84.162,7,6
CC(C)OC(C)C,CCC1CCCCC1,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.26,0.0,[-5.2553],['CompSol Binary (entry number=17261)'],102.177,112.216,7,8
CC(C)OC(C)C,CCCCCCC,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.63,0.0,[-4.628],['CompSol Binary (entry number=17282)'],102.177,100.205,7,7
CC(C)OC(C)C,C1(=C(C(=C(C(=C1F)F)F)F)F)F,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9,-4.13,0.008,"[-4.1371, -4.126, -4.1167]","['CompSol Binary (entry number=17285)', 'CompSol Binary (entry number=17286)', 'CompSol Binary (entry number=17287)']",102.177,186.054,7,12
CC(C)OC(C)C,CCCCCC,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.98,0.0,[-3.9832],['CompSol Binary (entry number=17288)'],102.177,86.178,7,6
CC(C)OC(C)C,CCCCCCCCC,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.88,0.0,[-5.8838],['CompSol Binary (entry number=17315)'],102.177,128.259,7,9
CC(C)OC(C)C,CCCCC,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.35,0.0,[-3.3491],['CompSol Binary (entry number=17319)'],102.177,72.151,7,5
C(CSCCO)O,CC(C)CC(C)(C)C,"InChI=1/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",-1.99,0.0,[-1.992],['CompSol Binary (entry number=17328)'],122.189,114.232,7,8
C(CSCCO)O,C1=CC=CC=C1,"InChI=1/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.18,0.0,[-3.1835],['CompSol Binary (entry number=17334)'],122.189,78.114,7,6
C(CSCCO)O,C1CCCCC1,"InChI=1/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.07,0.0,[-2.0716],['CompSol Binary (entry number=17337)'],122.189,84.162,7,6
C(CSCCO)O,CCCCCCC,"InChI=1/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.0,0.0,[-1.9995],['CompSol Binary (entry number=17346)'],122.189,100.205,7,7
C(CSCCO)O,CCCCCC,"InChI=1/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.53,0.0,[-1.5253],['CompSol Binary (entry number=17355)'],122.189,86.178,7,6
C(CSCCO)O,CC1=CC=CC=C1,"InChI=1/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-3.56,0.0,[-3.5632],['CompSol Binary (entry number=17359)'],122.189,92.141,7,7
C(CSCCO)O,CC1CCCCC1,"InChI=1/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-2.29,0.0,[-2.2946],['CompSol Binary (entry number=17362)'],122.189,98.189,7,7
C(CSCCO)O,CC1CCCC1,"InChI=1/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2","InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",-1.86,0.0,[-1.8617],['CompSol Binary (entry number=17368)'],122.189,84.162,7,6
CC(C)C(C)C(C)C,O,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",InChI=1/H2O/h1H2,-0.49,0.0,[-0.4932],['CompSol Binary (entry number=17428)'],114.232,18.015,8,1
CC(C(C)O)O,CC(C)(C)Cl,"InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-2.37,0.0,[-2.368],['CompSol Binary (entry number=17434)'],90.122,92.569,6,5
CC(C)C(C)C,O,"InChI=1/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3",InChI=1/H2O/h1H2,-0.56,0.0,[-0.5582],['CompSol Binary (entry number=17508)'],86.178,18.015,6,1
CC(=C)CC(C)(C)C,CSC,"InChI=1/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3",InChI=1/C2H6S/c1-3-2/h1-2H3,-3.04,0.0,[-3.0358],['CompSol Binary (entry number=17555)'],112.216,62.137,8,3
CC(C)CC(C)C,O,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",InChI=1/H2O/h1H2,-0.51,0.0,[-0.5054],['CompSol Binary (entry number=17582)'],100.205,18.015,7,1
CC(=O)CC(=O)C,CCC(C)(C)O,"InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","InChI=1/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3",-5.07,0.0,[-5.0669],['CompSol Binary (entry number=17592)'],100.117,88.15,7,6
CC(=O)CC(=O)C,CC(C)O,"InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-4.41,0.0,[-4.4131],['CompSol Binary (entry number=17593)'],100.117,60.096,7,4
COCCOCCOCCOCCOC,CCCC,"InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.62,0.0,[-1.6244],['CompSol Binary (entry number=17842)'],222.281,58.124,15,4
COCCOCCOCCOCCOC,C(=O)=O,"InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",InChI=1/CO2/c2-1-3,-0.77,0.014,"[-0.7808, -0.7812, -0.7504]","['CompSol Binary (entry number=17844)', 'CompSol Binary (entry number=17845)', 'CompSol Binary (entry number=17848)']",222.281,44.009,15,3
COCCOCCOCCOCCOC,C(=O)=S,"InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",InChI=1/COS/c2-1-3,-1.41,0.0,[-1.4146],['CompSol Binary (entry number=17849)'],222.281,60.077,15,3
COCCOCCOCCOCCOC,CC,"InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",InChI=1/C2H6/c1-2/h1-2H3,-0.38,0.0,[-0.3805],['CompSol Binary (entry number=17918)'],222.281,30.07,15,2
COCCOCCOCCOCCOC,CCCCCCC,"InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.41,0.0,[-3.4145],['CompSol Binary (entry number=17970)'],222.281,100.205,15,7
COCCOCCOCCOCCOC,CCCCCC,"InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.82,0.0,[-2.8196],['CompSol Binary (entry number=17976)'],222.281,86.178,15,6
COCCOCCOCCOCCOC,S,"InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",InChI=1/H2S/h1H2,-1.97,0.023,"[-1.9429, -1.9885]","['CompSol Binary (entry number=17993)', 'CompSol Binary (entry number=17994)']",222.281,34.083,15,1
COCCOCCOCCOCCOC,C,"InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",InChI=1/CH4/h1H4,0.72,0.0,[0.7246],['CompSol Binary (entry number=17996)'],222.281,16.043,15,1
COCCOCCOCCOCCOC,CCCCCCCC,"InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.01,0.0,[-4.0051],['CompSol Binary (entry number=18023)'],222.281,114.232,15,8
COCCOCCOCCOCCOC,CCCCC,"InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.2,0.0,[-2.202],['CompSol Binary (entry number=18029)'],222.281,72.151,15,5
COCCOCCOCCOCCOC,CCC,"InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-0.98,0.0,[-0.9808],['CompSol Binary (entry number=18045)'],222.281,44.097,15,3
COCCOCCOCCOCCOC,O=S=O,"InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",InChI=1/O2S/c1-3-2,-3.85,0.0,[-3.8476],['CompSol Binary (entry number=18056)'],222.281,64.065,15,3
COCCOCCOCCOC,C=CC=C,"InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3","InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-2.05,0.0,[-2.0537],['CompSol Binary (entry number=18139)'],178.228,54.092,12,4
COCCOCCOCCOC,CC=C,"InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.06,0.0,[-1.0592],['CompSol Binary (entry number=18140)'],178.228,42.081,12,3
COCCOCCOCCOC,CC#C,"InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3","InChI=1/C3H4/c1-3-2/h1H,2H3",-2.03,0.0,[-2.0274],['CompSol Binary (entry number=18141)'],178.228,40.065,12,3
COCCOCCOCCOC,CC(C)C,"InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-1.18,0.0,[-1.1784],['CompSol Binary (entry number=18142)'],178.228,58.124,12,4
COCCOCCOCCOC,CCCC,"InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.64,0.101,"[-1.7368, -1.5338]","['CompSol Binary (entry number=18143)', 'CompSol Binary (entry number=18144)']",178.228,58.124,12,4
COCCOCCOCCOC,C(=O)=O,"InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3",InChI=1/CO2/c2-1-3,-0.7,0.087,"[-0.8223, -0.6177, -0.6696]","['CompSol Binary (entry number=18145)', 'CompSol Binary (entry number=18146)', 'CompSol Binary (entry number=18147)']",178.228,44.009,12,3
COCCOCCOCCOC,C=C,"InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3",InChI=1/C2H4/c1-2/h1-2H2,-0.25,0.0,[-0.2491],['CompSol Binary (entry number=18150)'],178.228,28.054,12,2
COCCOCCOCCOC,S,"InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3",InChI=1/H2S/h1H2,-1.84,0.097,"[-1.9423, -1.7476]","['CompSol Binary (entry number=18151)', 'CompSol Binary (entry number=18152)']",178.228,34.083,12,1
COCCOCCOCCOC,C,"InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3",InChI=1/CH4/h1H4,0.7,0.107,"[0.8104, 0.5967]","['CompSol Binary (entry number=18153)', 'CompSol Binary (entry number=18154)']",178.228,16.043,12,1
COCCOCCOCCOC,CCC,"InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-0.95,0.136,"[-0.8146, -1.0867]","['CompSol Binary (entry number=18157)', 'CompSol Binary (entry number=18158)']",178.228,44.097,12,3
COCCOCCOCCOC,O=S=O,"InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3",InChI=1/O2S/c1-3-2,-3.89,0.0,[-3.8919],['CompSol Binary (entry number=18159)'],178.228,64.065,12,3
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,C1COCCO1,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-3.8,0.026,"[-3.7756, -3.8274]","['CompSol Binary (entry number=18258)', 'CompSol Binary (entry number=18259)']",422.826,88.106,30,6
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCCO,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-3.28,0.0,[-3.2777],['CompSol Binary (entry number=18267)'],422.826,74.123,30,5
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCO,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-2.6,0.0,[-2.5957],['CompSol Binary (entry number=18329)'],422.826,60.096,30,4
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCC(C)(C)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H3",-3.0,0.0,[-3.0015],['CompSol Binary (entry number=18353)'],422.826,86.178,30,6
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC(C)C(C)C(C)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.48,0.006,"[-4.4896, -4.4783]","['CompSol Binary (entry number=18360)', 'CompSol Binary (entry number=18361)']",422.826,114.232,30,8
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC(C)CC(C)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.68,0.003,"[-3.6812, -3.676]","['CompSol Binary (entry number=18375)', 'CompSol Binary (entry number=18380)']",422.826,100.205,30,7
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC(C)CCC(C)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.35,0.006,"[-4.339, -4.352]","['CompSol Binary (entry number=18381)', 'CompSol Binary (entry number=18382)']",422.826,114.232,30,8
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCC(=O)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.07,0.072,"[-2.9669, -3.0621, -3.169, -3.0888]","['CompSol Binary (entry number=18396)', 'CompSol Binary (entry number=18402)', 'CompSol Binary (entry number=18403)', 'CompSol Binary (entry number=18407)']",422.826,72.107,30,5
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCCCC(=O)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3",-4.99,0.0,[-4.9923],['CompSol Binary (entry number=18419)'],422.826,114.188,30,8
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC(C)CO,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-3.1,0.0,[-3.1021],['CompSol Binary (entry number=18438)'],422.826,74.123,30,5
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCC(C)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.28,0.007,"[-3.2898, -3.2763]","['CompSol Binary (entry number=18465)', 'CompSol Binary (entry number=18470)']",422.826,86.178,30,6
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCC(=O)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3",-3.72,0.0,[-3.7217],['CompSol Binary (entry number=18498)'],422.826,86.134,30,6
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC(C)O,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-2.29,0.0,[-2.2942],['CompSol Binary (entry number=18505)'],422.826,60.096,30,4
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC(=O)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-2.37,0.162,"[-2.5311, -2.2067]","['CompSol Binary (entry number=18518)', 'CompSol Binary (entry number=18521)']",422.826,58.08,30,4
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC1=CC(=CC=C1)O,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",-5.78,0.0,[-5.783],['CompSol Binary (entry number=18546)'],422.826,108.14,30,8
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCC(=O)CC,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3",-3.73,0.0,[-3.7258],['CompSol Binary (entry number=18562)'],422.826,86.134,30,6
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC=O,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C2H4O/c1-2-3/h2H,1H3",-2.26,0.0,[-2.2619],['CompSol Binary (entry number=18580)'],422.826,44.053,30,3
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC(C)OC(=O)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3",-3.52,0.0,[-3.5157],['CompSol Binary (entry number=18583)'],422.826,102.133,30,7
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCCOC(=O)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3",-4.52,0.0,[-4.5218],['CompSol Binary (entry number=18593)'],422.826,116.16,30,8
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCOC(=O)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.2,0.077,"[-3.1198, -3.2743]","['CompSol Binary (entry number=18603)', 'CompSol Binary (entry number=18606)']",422.826,88.106,30,6
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC(=O)OC,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-2.53,0.0,[-2.5315],['CompSol Binary (entry number=18615)'],422.826,74.079,30,5
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCOC(=O)C,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3",-3.84,0.0,[-3.8365],['CompSol Binary (entry number=18618)'],422.826,102.133,30,7
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC#N,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3",InChI=1/C2H3N/c1-2-3/h1H3,-1.87,0.0,[-1.8653],['CompSol Binary (entry number=18625)'],422.826,41.053,30,3
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,C1=CC=CC=C1,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.69,0.0,[-3.6948],['CompSol Binary (entry number=18655)'],422.826,78.114,30,6
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCC=O,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",-3.09,0.0,[-3.0931],['CompSol Binary (entry number=18679)'],422.826,72.107,30,5
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,C1CCCCC1,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.87,0.006,"[-3.8649, -3.8659, -3.8772]","['CompSol Binary (entry number=18742)', 'CompSol Binary (entry number=18752)', 'CompSol Binary (entry number=18755)']",422.826,84.162,30,6
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,C1CCCC1,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3",InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-3.23,0.0,[-3.2277],['CompSol Binary (entry number=18779)'],422.826,70.135,30,5
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCO,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-2.01,0.151,"[-1.9651, -1.8522, -2.2136]","['CompSol Binary (entry number=18827)', 'CompSol Binary (entry number=18836)', 'CompSol Binary (entry number=18842)']",422.826,46.069,30,3
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCC1CCCCC1,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.99,0.019,"[-4.9688, -5.0061]","['CompSol Binary (entry number=18865)', 'CompSol Binary (entry number=18866)']",422.826,112.216,30,8
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCCCCC,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.16,0.008,"[-4.156, -4.1717, -4.1691, -4.1717, -4.1546]","['CompSol Binary (entry number=18882)', 'CompSol Binary (entry number=18885)', 'CompSol Binary (entry number=18886)', 'CompSol Binary (entry number=18898)', 'CompSol Binary (entry number=18900)']",422.826,100.205,30,7
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCCCC,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.47,0.011,"[-3.4842, -3.4865, -3.454, -3.4716, -3.4689, -3.4842]","['CompSol Binary (entry number=18938)', 'CompSol Binary (entry number=18951)', 'CompSol Binary (entry number=18954)', 'CompSol Binary (entry number=18959)', 'CompSol Binary (entry number=18960)', 'CompSol Binary (entry number=18976)']",422.826,86.178,30,6
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CO,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/CH4O/c1-2/h2H,1H3",-1.17,0.0,[-1.1681],['CompSol Binary (entry number=19016)'],422.826,32.042,30,2
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC1=CC=CC=C1,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.43,0.011,"[-4.4143, -4.4395, -4.4318]","['CompSol Binary (entry number=19025)', 'CompSol Binary (entry number=19027)', 'CompSol Binary (entry number=19051)']",422.826,92.141,30,7
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC1CCCCC1,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-4.3,0.0,[-4.3012],['CompSol Binary (entry number=19063)'],422.826,98.189,30,7
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,C[N+](=O)[O-],"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-2.56,0.065,"[-2.4936, -2.6242]","['CompSol Binary (entry number=19082)', 'CompSol Binary (entry number=19084)']",422.826,61.04,30,4
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCCCCCCC,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.5,0.034,"[-5.562, -5.4899, -5.4907, -5.4755]","['CompSol Binary (entry number=19085)', 'CompSol Binary (entry number=19086)', 'CompSol Binary (entry number=19087)', 'CompSol Binary (entry number=19103)']",422.826,128.259,30,9
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCCCCCC,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.83,0.009,"[-4.8167, -4.8429, -4.8429, -4.8346, -4.8346, -4.8361]","['CompSol Binary (entry number=19122)', 'CompSol Binary (entry number=19132)', 'CompSol Binary (entry number=19135)', 'CompSol Binary (entry number=19136)', 'CompSol Binary (entry number=19137)', 'CompSol Binary (entry number=19143)']",422.826,114.232,30,8
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCCCC,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.8,0.026,"[-2.823, -2.7602, -2.8323, -2.7918, -2.7852]","['CompSol Binary (entry number=19157)', 'CompSol Binary (entry number=19161)', 'CompSol Binary (entry number=19166)', 'CompSol Binary (entry number=19167)', 'CompSol Binary (entry number=19168)']",422.826,72.151,30,5
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CCC=O,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3",-2.57,0.0,[-2.5666],['CompSol Binary (entry number=19190)'],422.826,58.08,30,4
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,C(Cl)(Cl)(Cl)Cl,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3","InChI=1/CCl4/c2-1(3,4)5",-3.74,0.0,[-3.7422],['CompSol Binary (entry number=19229)'],422.826,153.823,30,5
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,C1CCOC1,"InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-3.35,0.0,[-3.3475],['CompSol Binary (entry number=19243)'],422.826,72.107,30,5
CC1=NC(=CC=C1)C,C1COCCO1,"InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.91,0.017,"[-4.9269, -4.8933]","['CompSol Binary (entry number=19325)', 'CompSol Binary (entry number=19326)']",107.156,88.106,8,6
CC1=NC(=CC=C1)C,CCC(=O)C,"InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.37,0.033,"[-4.4041, -4.338]","['CompSol Binary (entry number=19327)', 'CompSol Binary (entry number=19328)']",107.156,72.107,8,5
CC1=NC(=CC=C1)C,CCO,"InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.87,0.004,"[-4.8715, -4.8636]","['CompSol Binary (entry number=19340)', 'CompSol Binary (entry number=19341)']",107.156,46.069,8,3
CC1=NC(=CC=C1)C,CC1=CC=CC=C1,"InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.1,0.072,"[-5.1741, -5.0301]","['CompSol Binary (entry number=19342)', 'CompSol Binary (entry number=19343)']",107.156,92.141,8,7
CC1=NC(=CC=C1)C,C[N+](=O)[O-],"InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.67,0.02,"[-4.6481, -4.6885]","['CompSol Binary (entry number=19344)', 'CompSol Binary (entry number=19345)']",107.156,61.04,8,4
CC1=NC(=CC=C1)C,CCCCCCCC,"InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.92,0.041,"[-4.9659, -4.8832]","['CompSol Binary (entry number=19346)', 'CompSol Binary (entry number=19347)']",107.156,114.232,8,8
C(CO)N,CC1=CC=CC=C1C,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",-4.08,0.0,[-4.0771],['CompSol Binary (entry number=19354)'],61.084,106.168,4,8
C(CO)N,CC1=CC(=CC=C1)C,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",-3.85,0.0,[-3.8474],['CompSol Binary (entry number=19356)'],61.084,106.168,4,8
C(CO)N,CC1=CC=C(C=C1)C,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",-3.84,0.0,[-3.8399],['CompSol Binary (entry number=19360)'],61.084,106.168,4,8
C(CO)N,CCCCCC=C,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-1.63,0.0,[-1.6265],['CompSol Binary (entry number=19363)'],61.084,98.189,4,7
C(CO)N,CCCCCC#C,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3",-2.8,0.0,[-2.7952],['CompSol Binary (entry number=19366)'],61.084,96.173,4,7
C(CO)N,CCCCC=C,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-1.17,0.0,[-1.1734],['CompSol Binary (entry number=19371)'],61.084,84.162,4,6
C(CO)N,CCCCC#C,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",-2.4,0.0,[-2.4045],['CompSol Binary (entry number=19374)'],61.084,82.146,4,6
C(CO)N,CCCCCCC=C,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-2.07,0.0,[-2.0653],['CompSol Binary (entry number=19377)'],61.084,112.216,4,8
C(CO)N,CCCCCCC#C,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3",-3.17,0.0,[-3.1688],['CompSol Binary (entry number=19380)'],61.084,110.2,4,8
C(CO)N,C1=CC=CC=C1,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.09,0.003,"[-3.0888, -3.0956]","['CompSol Binary (entry number=19382)', 'CompSol Binary (entry number=19386)']",61.084,78.114,4,6
C(CO)N,C1CCCCCC1,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2",InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2,-2.41,0.0,[-2.4122],['CompSol Binary (entry number=19389)'],61.084,98.189,4,7
C(CO)N,C1CCCCC1,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-1.69,0.0,[-1.6944],['CompSol Binary (entry number=19392)'],61.084,84.162,4,6
C(CO)N,C1CCCCCCC1,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2",InChI=1/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2,-3.0,0.0,[-3.0012],['CompSol Binary (entry number=19395)'],61.084,112.216,4,8
C(CO)N,C1CCCC1,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2",InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-1.24,0.0,[-1.2379],['CompSol Binary (entry number=19398)'],61.084,70.135,4,5
C(CO)N,CC,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2",InChI=1/C2H6/c1-2/h1-2H3,0.66,0.0,"[0.6645, 0.6647]","['CompSol Binary (entry number=19401)', 'CompSol Binary (entry number=19405)']",61.084,30.07,4,2
C(CO)N,CCCCCCC,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-1.34,0.069,"[-1.2758, -1.413]","['CompSol Binary (entry number=19413)', 'CompSol Binary (entry number=19415)']",61.084,100.205,4,7
C(CO)N,CCCCCC,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-0.77,0.0,[-0.7728],['CompSol Binary (entry number=19419)'],61.084,86.178,4,6
C(CO)N,CC1=CC=CC=C1,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-3.5,0.0,[-3.4995],['CompSol Binary (entry number=19421)'],61.084,92.141,4,7
C(CO)N,CCCCCCCCC,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-2.24,0.0,[-2.2422],['CompSol Binary (entry number=19424)'],61.084,128.259,4,9
C(CO)N,CCCCCCCC,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-1.74,0.0,[-1.7363],['CompSol Binary (entry number=19427)'],61.084,114.232,4,8
C(CO)N,CCCCC,"InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-0.27,0.0,[-0.2678],['CompSol Binary (entry number=19430)'],61.084,72.151,4,5
CCC(C)O,CC(=O)CC(=O)C,"InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3","InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",-5.05,0.0,[-5.0474],['CompSol Binary (entry number=19595)'],74.123,100.117,5,7
CCC(=O)C,C1CCC2=CC=CC=C2C1,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",-7.43,0.0,[-7.4254],['CompSol Binary (entry number=19757)'],72.107,132.206,5,10
CCC(=O)C,CCCCC1=CC=CC=C1,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",-6.73,0.0,[-6.7263],['CompSol Binary (entry number=20022)'],72.107,134.222,5,10
CCC(=O)C,CCCCC1CCCCC1,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3",-5.97,0.0,[-5.9696],['CompSol Binary (entry number=20025)'],72.107,140.27,5,10
CCC(=O)C,CCCCCCCCCCCCC1=CC=CC=C1,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3","InChI=1/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3",-11.47,0.0,[-11.4722],['CompSol Binary (entry number=20088)'],72.107,246.438,5,18
CCC(=O)C,O,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",InChI=1/H2O/h1H2,-4.02,0.0,[-4.0243],['CompSol Binary (entry number=20366)'],72.107,18.015,5,1
CCCCOCCO,O,"InChI=1/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3",InChI=1/H2O/h1H2,-4.6,0.022,"[-4.5787, -4.6227]","['CompSol Binary (entry number=20400)', 'CompSol Binary (entry number=20401)']",118.176,18.015,8,1
CC(C)(C)Cl,C1COCCO1,"InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.78,0.0,[-4.777],['CompSol Binary (entry number=20436)'],92.569,88.106,5,6
CC(C)(C)Cl,CCCCCC,"InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-4.0,0.0,[-4.0019],['CompSol Binary (entry number=20463)'],92.569,86.178,5,6
CCC(C)Cl,C1COCCO1,"InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.7,0.0,[-4.696],['CompSol Binary (entry number=20487)'],92.569,88.106,5,6
CCC(C)Cl,CCCCOCC,"InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3","InChI=1/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3",-4.73,0.002,"[-4.7233, -4.7276, -4.7261]","['CompSol Binary (entry number=20505)', 'CompSol Binary (entry number=20506)', 'CompSol Binary (entry number=20507)']",92.569,102.177,5,7
CCC(C)Cl,CC(C)OC(C)C,"InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3","InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",-4.16,0.006,"[-4.1698, -4.166, -4.1639, -4.1621, -4.1596, -4.1493]","['CompSol Binary (entry number=20520)', 'CompSol Binary (entry number=20521)', 'CompSol Binary (entry number=20522)', 'CompSol Binary (entry number=20523)', 'CompSol Binary (entry number=20524)', 'CompSol Binary (entry number=20525)']",92.569,102.177,5,7
CCC(C)Cl,CC(C)(C)OC,"InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3","InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3",-3.88,0.004,"[-3.8795, -3.8855, -3.8878, -3.8795, -3.8774]","['CompSol Binary (entry number=20541)', 'CompSol Binary (entry number=20542)', 'CompSol Binary (entry number=20543)', 'CompSol Binary (entry number=20544)', 'CompSol Binary (entry number=20545)']",92.569,88.15,5,6
CCC(C)Cl,CCCCCC,"InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.98,0.018,"[-3.9646, -4.0008]","['CompSol Binary (entry number=20586)', 'CompSol Binary (entry number=20587)']",92.569,86.178,5,6
CCC(C)Cl,C1CCOCC1,"InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,-4.65,0.022,"[-4.682, -4.6486, -4.6283]","['CompSol Binary (entry number=20608)', 'CompSol Binary (entry number=20609)', 'CompSol Binary (entry number=20610)']",92.569,86.134,5,6
CCC(C)Cl,C1CCOC1,"InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-4.16,0.0,[-4.1585],['CompSol Binary (entry number=20621)'],92.569,72.107,5,5
C(CCl)O,C1=CC=CC=C1,"InChI=1/C2H5ClO/c3-1-2-4/h4H,1-2H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.65,0.0,[-3.6456],['CompSol Binary (entry number=20647)'],80.514,78.114,4,6
C(CCl)O,CCCCCC,"InChI=1/C2H5ClO/c3-1-2-4/h4H,1-2H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.22,0.0,[-2.2188],['CompSol Binary (entry number=20648)'],80.514,86.178,4,6
CCOC(C)(C)C,CCOCC,"InChI=1/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3","InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",-3.23,0.0,[-3.232],['CompSol Binary (entry number=20661)'],102.177,74.123,7,5
CCOC(C)(C)C,C1CCCCC1,"InChI=1/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.17,0.0,[-4.1734],['CompSol Binary (entry number=20737)'],102.177,84.162,7,6
CCOC(C)(C)C,CCCCCCC,"InChI=1/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.62,0.0,[-4.6193],['CompSol Binary (entry number=20766)'],102.177,100.205,7,7
CCOC(C)(C)C,CCCCCC,"InChI=1/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.93,0.0,[-3.9266],['CompSol Binary (entry number=20777)'],102.177,86.178,7,6
C1=COC(=C1)C=O,C1CCC2=CC=CC=C2C1,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",-7.02,0.0,[-7.0199],['CompSol Binary (entry number=20964)'],96.085,132.206,7,10
C1=COC(=C1)C=O,CC1=CC=CC=C1C,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",-5.37,0.029,"[-5.3364, -5.3937]","['CompSol Binary (entry number=20973)', 'CompSol Binary (entry number=20975)']",96.085,106.168,7,8
C1=COC(=C1)C=O,CCCCCC=C,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.2,0.0,[-3.1996],['CompSol Binary (entry number=20992)'],96.085,98.189,7,7
C1=COC(=C1)C=O,CCCCCC#C,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3",-4.12,0.0,[-4.1228],['CompSol Binary (entry number=20994)'],96.085,96.173,7,7
C1=COC(=C1)C=O,CCCCC=C,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-2.62,0.0,[-2.6156],['CompSol Binary (entry number=20996)'],96.085,84.162,7,6
C1=COC(=C1)C=O,CCCCC#C,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",-3.57,0.0,[-3.5724],['CompSol Binary (entry number=20999)'],96.085,82.146,7,6
C1=COC(=C1)C=O,C1=CC=CC=C1,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.04,0.029,"[-4.07, -4.0325, -4.07, -3.9908, -4.0347]","['CompSol Binary (entry number=21034)', 'CompSol Binary (entry number=21041)', 'CompSol Binary (entry number=21044)', 'CompSol Binary (entry number=21047)', 'CompSol Binary (entry number=21057)']",96.085,78.114,7,6
C1=COC(=C1)C=O,CCCCC1=CC=CC=C1,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",-5.99,0.0,[-5.9869],['CompSol Binary (entry number=21064)'],96.085,134.222,7,10
C1=COC(=C1)C=O,CCCCC1CCCCC1,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3",-4.97,0.0,[-4.9653],['CompSol Binary (entry number=21070)'],96.085,140.27,7,10
C1=COC(=C1)C=O,C1CCCCCC1,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2,-3.85,0.0,[-3.8467],['CompSol Binary (entry number=21077)'],96.085,98.189,7,7
C1=COC(=C1)C=O,C1CCCCC1,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.01,0.061,"[-3.0358, -2.9508, -2.9584, -3.1002]","['CompSol Binary (entry number=21079)', 'CompSol Binary (entry number=21086)', 'CompSol Binary (entry number=21089)', 'CompSol Binary (entry number=21092)']",96.085,84.162,7,6
C1=COC(=C1)C=O,C1CCCC1,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-2.41,0.041,"[-2.3522, -2.4332, -2.4435]","['CompSol Binary (entry number=21102)', 'CompSol Binary (entry number=21104)', 'CompSol Binary (entry number=21107)']",96.085,70.135,7,5
C1=COC(=C1)C=O,CCCCCCCCCCCCC1=CC=CC=C1,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3",-10.38,0.0,[-10.375],['CompSol Binary (entry number=21114)'],96.085,246.438,7,18
C1=COC(=C1)C=O,CCC1=CC=CC=C1,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.04,0.02,"[-5.024, -5.0646]","['CompSol Binary (entry number=21123)', 'CompSol Binary (entry number=21126)']",96.085,106.168,7,8
C1=COC(=C1)C=O,CCC1CCCCC1,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.95,0.0,[-3.9546],['CompSol Binary (entry number=21131)'],96.085,112.216,7,8
C1=COC(=C1)C=O,CCCCCCC,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.96,0.024,"[-2.957, -2.9824, -2.9898, -2.9293]","['CompSol Binary (entry number=21139)', 'CompSol Binary (entry number=21140)', 'CompSol Binary (entry number=21142)', 'CompSol Binary (entry number=21147)']",96.085,100.205,7,7
C1=COC(=C1)C=O,CCCCCCCCCCCCCCCC,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",-7.93,0.0,[-7.9299],['CompSol Binary (entry number=21151)'],96.085,226.448,7,16
C1=COC(=C1)C=O,CCCCCC,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.37,0.03,"[-2.3515, -2.4003, -2.4073, -2.3368]","['CompSol Binary (entry number=21157)', 'CompSol Binary (entry number=21160)', 'CompSol Binary (entry number=21163)', 'CompSol Binary (entry number=21166)']",96.085,86.178,7,6
C1=COC(=C1)C=O,CC1=CC=CC=C1,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.56,0.021,"[-4.5338, -4.5767]","['CompSol Binary (entry number=21197)', 'CompSol Binary (entry number=21200)']",96.085,92.141,7,7
C1=COC(=C1)C=O,CCCCC,InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-1.8,0.014,"[-1.7816, -1.8039, -1.8154]","['CompSol Binary (entry number=21231)', 'CompSol Binary (entry number=21232)', 'CompSol Binary (entry number=21235)']",96.085,72.151,7,5
C1=COC(=C1)CO,CCCCCC=C,"InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.1,0.0,[-3.1022],['CompSol Binary (entry number=21260)'],98.101,98.189,7,7
C1=COC(=C1)CO,CCCCCC#C,"InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2","InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3",-3.93,0.0,[-3.929],['CompSol Binary (entry number=21263)'],98.101,96.173,7,7
C1=COC(=C1)CO,CCCCC=C,"InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-2.53,0.0,[-2.5298],['CompSol Binary (entry number=21265)'],98.101,84.162,7,6
C1=COC(=C1)CO,CCCCC#C,"InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2","InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",-3.31,0.0,[-3.3069],['CompSol Binary (entry number=21268)'],98.101,82.146,7,6
C1=COC(=C1)CO,C1=CC=CC=C1,"InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.89,0.0,[-3.8934],['CompSol Binary (entry number=21276)'],98.101,78.114,7,6
C1=COC(=C1)CO,C1CCCCCC1,"InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2,-3.74,0.0,[-3.7424],['CompSol Binary (entry number=21279)'],98.101,98.189,7,7
C1=COC(=C1)CO,C1CCCCC1,"InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.94,0.0,[-2.9365],['CompSol Binary (entry number=21283)'],98.101,84.162,7,6
C1=COC(=C1)CO,C1CCCC1,"InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-2.39,0.0,[-2.3874],['CompSol Binary (entry number=21288)'],98.101,70.135,7,5
C1=COC(=C1)CO,CCCCCCC,"InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.87,0.0,[-2.8674],['CompSol Binary (entry number=21297)'],98.101,100.205,7,7
C1=COC(=C1)CO,CCCCCC,"InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.27,0.0,[-2.265],['CompSol Binary (entry number=21303)'],98.101,86.178,7,6
C1=COC(=C1)CO,CCCCC,"InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-1.67,0.0,[-1.674],['CompSol Binary (entry number=21316)'],98.101,72.151,7,5
CCCCCC(=O)C,CC(C)C(C)C(C)C,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.51,0.0,[-4.5052],['CompSol Binary (entry number=21326)'],114.188,114.232,8,8
CCCCCC(=O)C,CC(C)CC(C)C,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.75,0.0,[-3.7519],['CompSol Binary (entry number=21327)'],114.188,100.205,8,7
CCCCCC(=O)C,CC(C)CCC(C)C,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.4,0.0,[-4.4018],['CompSol Binary (entry number=21328)'],114.188,114.232,8,8
CCCCCC(=O)C,CCCC(C)C,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.35,0.0,[-3.3517],['CompSol Binary (entry number=21329)'],114.188,86.178,8,6
CCCCCC(=O)C,C1CCCCC1,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.86,0.0,[-3.8636],['CompSol Binary (entry number=21330)'],114.188,84.162,8,6
CCCCCC(=O)C,CCC1CCCCC1,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.96,0.0,[-4.9563],['CompSol Binary (entry number=21331)'],114.188,112.216,8,8
CCCCCC(=O)C,CCCCCCC,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.2,0.0,[-4.2036],['CompSol Binary (entry number=21332)'],114.188,100.205,8,7
CCCCCC(=O)C,CCCCCC,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.54,0.0,[-3.5407],['CompSol Binary (entry number=21333)'],114.188,86.178,8,6
CCCCCC(=O)C,CCCCCCCCC,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.45,0.0,[-5.4466],['CompSol Binary (entry number=21334)'],114.188,128.259,8,9
CCCCCC(=O)C,CCCCCCCC,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.83,0.0,[-4.8287],['CompSol Binary (entry number=21335)'],114.188,114.232,8,8
CCCCCC(=O)C,CCCCC,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.92,0.0,[-2.9171],['CompSol Binary (entry number=21336)'],114.188,72.151,8,5
C(CS)O,CC(C)CC(C)(C)C,"InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2","InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",-2.36,0.0,[-2.3559],['CompSol Binary (entry number=21485)'],78.136,114.232,4,8
C(CS)O,C1=CC=CC=C1,"InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.62,0.0,[-3.6196],['CompSol Binary (entry number=21488)'],78.136,78.114,4,6
C(CS)O,C1CCCCC1,"InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.58,0.0,[-2.5813],['CompSol Binary (entry number=21491)'],78.136,84.162,4,6
C(CS)O,CCCCCCC,"InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.46,0.0,[-2.4612],['CompSol Binary (entry number=21494)'],78.136,100.205,4,7
C(CS)O,CCCCCC,"InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.9,0.0,[-1.9026],['CompSol Binary (entry number=21497)'],78.136,86.178,4,6
C(CS)O,CC1=CC=CC=C1,"InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.12,0.0,[-4.1167],['CompSol Binary (entry number=21500)'],78.136,92.141,4,7
C(CS)O,CC1CCCCC1,"InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-2.82,0.0,[-2.8228],['CompSol Binary (entry number=21503)'],78.136,98.189,4,7
C(CS)O,CC1CCCC1,"InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2","InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",-2.33,0.0,[-2.3252],['CompSol Binary (entry number=21506)'],78.136,84.162,4,6
CC(C)(C)OC,CC(C)CCl,"InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3","InChI=1/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3",-4.13,0.011,"[-4.1169, -4.1145, -4.1292, -4.1416]","['CompSol Binary (entry number=21692)', 'CompSol Binary (entry number=21693)', 'CompSol Binary (entry number=21694)', 'CompSol Binary (entry number=21695)']",88.15,92.569,6,5
CC(C)(C)OC,CCCCCl,"InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3","InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",-4.3,0.01,"[-4.3032, -4.3006, -4.2972, -4.3171, -4.3062, -4.2837]","['CompSol Binary (entry number=21702)', 'CompSol Binary (entry number=21703)', 'CompSol Binary (entry number=21704)', 'CompSol Binary (entry number=21705)', 'CompSol Binary (entry number=21706)', 'CompSol Binary (entry number=21707)']",88.15,92.569,6,5
CC(C)(C)OC,CC(C)(C)Cl,"InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.7,0.002,"[-3.7064, -3.7015, -3.7074, -3.7051, -3.7046]","['CompSol Binary (entry number=21784)', 'CompSol Binary (entry number=21785)', 'CompSol Binary (entry number=21786)', 'CompSol Binary (entry number=21787)', 'CompSol Binary (entry number=21788)']",88.15,92.569,6,5
CC(C)(C)OC,CCC(C)Cl,"InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3","InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",-4.08,0.006,"[-4.0856, -4.0751, -4.0704]","['CompSol Binary (entry number=21795)', 'CompSol Binary (entry number=21796)', 'CompSol Binary (entry number=21797)']",88.15,92.569,6,5
COCCO,C(=C(F)F)(C(F)(F)F)F,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C3F6/c4-1(2(5)6)3(7,8)9",3.88,0.0,[3.876],['CompSol Binary (entry number=22002)'],76.095,150.021,5,9
COCCO,CC1=CC=CC=C1C,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",-5.25,0.0,[-5.2509],['CompSol Binary (entry number=22009)'],76.095,106.168,5,8
COCCO,CC1=CC(=CC=C1)C,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",-5.09,0.0,[-5.089],['CompSol Binary (entry number=22010)'],76.095,106.168,5,8
COCCO,CC1=CC=C(C=C1)C,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",-5.06,0.0,[-5.0631],['CompSol Binary (entry number=22011)'],76.095,106.168,5,8
COCCO,CC1=CC=C(C=C1)C(C)C,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3",-5.72,0.0,[-5.724],['CompSol Binary (entry number=22020)'],76.095,134.222,5,10
COCCO,CC(C)C(C)C(C)C,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.52,0.0,[-3.5156],['CompSol Binary (entry number=22068)'],76.095,114.232,5,8
COCCO,CC(C)CC(C)C,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.84,0.0,[-2.8373],['CompSol Binary (entry number=22069)'],76.095,100.205,5,7
COCCO,CC(C)CCC(C)C,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.43,0.0,[-3.4309],['CompSol Binary (entry number=22070)'],76.095,114.232,5,8
COCCO,CC(C)(C)Cl,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.3,0.0,[-3.3038],['CompSol Binary (entry number=22074)'],76.095,92.569,5,5
COCCO,CCCC(C)C,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.53,0.0,[-2.5332],['CompSol Binary (entry number=22075)'],76.095,86.178,5,6
COCCO,C=CC1CCC=CC1,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2",-4.42,0.0,[-4.4205],['CompSol Binary (entry number=22080)'],76.095,108.184,5,8
COCCO,C1=CC=CC=C1,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.02,0.094,"[-4.1114, -3.9227]","['CompSol Binary (entry number=22091)', 'CompSol Binary (entry number=22092)']",76.095,78.114,5,6
COCCO,C1=CC=C(C=C1)Br,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,-5.73,0.0,[-5.7261],['CompSol Binary (entry number=22095)'],76.095,157.01,5,7
COCCO,C1=CC=C(C=C1)Cl,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,-5.23,0.0,[-5.2289],['CompSol Binary (entry number=22099)'],76.095,112.559,5,7
COCCO,C1CCC=CC1,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",-3.48,0.0,[-3.4791],['CompSol Binary (entry number=22109)'],76.095,82.146,5,6
COCCO,C1CCCCCCC1,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",InChI=1/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2,-4.52,0.0,[-4.5236],['CompSol Binary (entry number=22114)'],76.095,112.216,5,8
COCCO,CCCCCCCCCC,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",-4.75,0.0,[-4.7522],['CompSol Binary (entry number=22115)'],76.095,142.286,5,10
COCCO,CCC1=CC=CC=C1,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.05,0.0,[-5.046],['CompSol Binary (entry number=22125)'],76.095,106.168,5,8
COCCO,CCC1CCCCC1,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.06,0.0,[-4.056],['CompSol Binary (entry number=22126)'],76.095,112.216,5,8
COCCO,C1=CC=C(C=C1)F,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,-4.4,0.0,[-4.4041],['CompSol Binary (entry number=22127)'],76.095,96.104,5,7
COCCO,CCCCCCC,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.24,0.013,"[-3.2229, -3.2483]","['CompSol Binary (entry number=22130)', 'CompSol Binary (entry number=22131)']",76.095,100.205,5,7
COCCO,CC1CCCCC1,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-3.47,0.0,[-3.4654],['CompSol Binary (entry number=22148)'],76.095,98.189,5,7
COCCO,CC1CCCC1,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",-2.99,0.0,[-2.9893],['CompSol Binary (entry number=22154)'],76.095,84.162,5,6
COCCO,CCCCCCCCC,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.28,0.029,"[-4.3071, -4.2493]","['CompSol Binary (entry number=22157)', 'CompSol Binary (entry number=22158)']",76.095,128.259,5,9
COCCO,CCCCC,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.16,0.0,[-2.161],['CompSol Binary (entry number=22163)'],76.095,72.151,5,5
COCCO,CCCCCCCCCCC,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3",-5.15,0.0,[-5.1491],['CompSol Binary (entry number=22168)'],76.095,156.313,5,11
CCC(C)C,O,"InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",InChI=1/H2O/h1H2,-0.56,0.0,[-0.5582],['CompSol Binary (entry number=23838)'],72.151,18.015,5,1
CCCC(C)C,CC[N+](=O)[O-],"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3","InChI=1/C2H5NO2/c1-2-3(4)5/h2H2,1H3",-4.09,0.0,[-4.089],['CompSol Binary (entry number=23918)'],86.178,75.067,6,5
CCCC(C)C,O,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",InChI=1/H2O/h1H2,-0.55,0.0,[-0.5502],['CompSol Binary (entry number=23922)'],86.178,18.015,6,1
CC(C)C,O,"InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",InChI=1/H2O/h1H2,-0.64,0.0,[-0.6402],['CompSol Binary (entry number=24143)'],58.124,18.015,4,1
CC1=CC=CC=N1,CC(C)C(C)C(C)C,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.45,0.0,[-4.4509],['CompSol Binary (entry number=24156)'],93.129,114.232,7,8
CC1=CC=CC=N1,CC(C)CC(C)C,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.66,0.0,[-3.6638],['CompSol Binary (entry number=24157)'],93.129,100.205,7,7
CC1=CC=CC=N1,CC(C)CCC(C)C,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.33,0.0,[-4.3308],['CompSol Binary (entry number=24158)'],93.129,114.232,7,8
CC1=CC=CC=N1,CCCC(C)C,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.28,0.0,[-3.2761],['CompSol Binary (entry number=24161)'],93.129,86.178,7,6
CC1=CC=CC=N1,C1CCCCC1,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.91,0.0,[-3.9096],['CompSol Binary (entry number=24174)'],93.129,84.162,7,6
CC1=CC=CC=N1,CCC1CCCCC1,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.0,0.0,[-5.0025],['CompSol Binary (entry number=24177)'],93.129,112.216,7,8
CC1=CC=CC=N1,CCCCCCC,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.16,0.0,[-4.1585],['CompSol Binary (entry number=24178)'],93.129,100.205,7,7
CC1=CC=CC=N1,CCCCCC,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.5,0.0,[-3.5026],['CompSol Binary (entry number=24179)'],93.129,86.178,7,6
CC1=CC=CC=N1,C[N+](=O)[O-],"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.88,0.006,"[-4.8835, -4.8719]","['CompSol Binary (entry number=24182)', 'CompSol Binary (entry number=24183)']",93.129,61.04,7,4
CC1=CC=CC=N1,CCCCCCCCC,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.45,0.0,[-5.4516],['CompSol Binary (entry number=24184)'],93.129,128.259,7,9
CC1=CC=CC=N1,CCCCC,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.82,0.0,[-2.8242],['CompSol Binary (entry number=24188)'],93.129,72.151,7,5
CCCC(=O)C,CC(C)C(C)C(C)C,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.49,0.0,[-4.4863],['CompSol Binary (entry number=24516)'],86.134,114.232,6,8
CCCC(=O)C,CC(C)CC(C)C,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.74,0.0,[-3.7377],['CompSol Binary (entry number=24517)'],86.134,100.205,6,7
CCCC(=O)C,CC(C)CCC(C)C,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.38,0.0,[-4.3839],['CompSol Binary (entry number=24518)'],86.134,114.232,6,8
CCCC(=O)C,CCCC(C)C,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.34,0.0,[-3.3358],['CompSol Binary (entry number=24519)'],86.134,86.178,6,6
CCCC(=O)C,C1CCCCC1,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.82,0.0,[-3.824],['CompSol Binary (entry number=24557)'],86.134,84.162,6,6
CCCC(=O)C,CCC1CCCCC1,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.91,0.0,[-4.9123],['CompSol Binary (entry number=24567)'],86.134,112.216,6,8
CCCC(=O)C,CCCCCCC,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.17,0.0,[-4.1726],['CompSol Binary (entry number=24577)'],86.134,100.205,6,7
CCCC(=O)C,CCCCCC,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.52,0.0,[-3.5183],['CompSol Binary (entry number=24581)'],86.134,86.178,6,6
CCCC(=O)C,CCCCCCCCC,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.41,0.0,[-5.4128],['CompSol Binary (entry number=24591)'],86.134,128.259,6,9
CCCC(=O)C,CCCCCCCC,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.81,0.0,[-4.8069],['CompSol Binary (entry number=24592)'],86.134,114.232,6,8
CCCC(=O)C,CCCCC,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.89,0.0,[-2.8901],['CompSol Binary (entry number=24618)'],86.134,72.151,6,5
CC(C)N,[HH],"InChI=1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3",InChI=1/H2/h1H,1.3,0.0,[1.3026],['CompSol Binary (entry number=24639)'],59.112,2.016,4,0
CC(C)O,CCCCCCO,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",-7.54,0.0,[-7.5412],['CompSol Binary (entry number=24747)'],60.096,102.177,4,7
CC(C)O,CCC(C)O,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",-5.61,0.0,[-5.6071],['CompSol Binary (entry number=24855)'],60.096,74.123,4,5
CC(C)O,CC(C)CCO,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",-6.51,0.0,[-6.515],['CompSol Binary (entry number=24950)'],60.096,88.15,4,6
CC(C)O,C1CCC(CC1)O,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3","InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",-7.35,0.0,[-7.3453],['CompSol Binary (entry number=25126)'],60.096,100.161,4,7
CC(=O)C,CC(=O)OC=C,InChI=1/C3H6O/c1-3(2)4/h1-2H3,"InChI=1/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3",-4.46,0.009,"[-4.4656, -4.4473]","['CompSol Binary (entry number=25625)', 'CompSol Binary (entry number=25626)']",58.08,86.09,4,6
CC(=O)C,O,InChI=1/C3H6O/c1-3(2)4/h1-2H3,InChI=1/H2O/h1H2,-4.34,0.0,[-4.3438],['CompSol Binary (entry number=26181)'],58.08,18.015,4,1
C(COCCC#N)C#N,CC(C)CC(C)(C)C,"InChI=1/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2","InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",-1.86,0.0,[-1.864],['CompSol Binary (entry number=26630)'],124.143,114.232,9,8
C(COCCC#N)C#N,CC(=O)C,"InChI=1/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.86,0.0,[-3.8636],['CompSol Binary (entry number=26632)'],124.143,58.08,9,4
C(COCCC#N)C#N,C1CCCCC1,"InChI=1/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.24,0.0,[-2.2443],['CompSol Binary (entry number=26664)'],124.143,84.162,9,6
C(COCCC#N)C#N,CCCCCCC,"InChI=1/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-1.99,0.0,[-1.9856],['CompSol Binary (entry number=26679)'],124.143,100.205,9,7
C(COCCC#N)C#N,CCCCCC,"InChI=1/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-0.89,0.0,[-0.8888],['CompSol Binary (entry number=26688)'],124.143,86.178,9,6
CCCCC(=O)CC,O,"InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3",InChI=1/H2O/h1H2,-3.3,0.0,[-3.2958],['CompSol Binary (entry number=26788)'],114.188,18.015,8,1
C(CO)C#N,C1=CC=CC=C1,"InChI=1/C3H5NO/c4-2-1-3-5/h5H,1,3H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.5,0.0,[-3.5007],['CompSol Binary (entry number=26803)'],71.079,78.114,5,6
C(CO)C#N,CCCCCC,"InChI=1/C3H5NO/c4-2-1-3-5/h5H,1,3H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.84,0.0,[-1.8421],['CompSol Binary (entry number=26806)'],71.079,86.178,5,6
CC(C)CCO,CC(C)C(C)C(C)C,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.31,0.0,[-4.3087],['CompSol Binary (entry number=26973)'],88.15,114.232,6,8
CC(C)CCO,CC(C)CC(C)C,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.6,0.0,[-3.5969],['CompSol Binary (entry number=26974)'],88.15,100.205,6,7
CC(C)CCO,CC(C)CCC(C)C,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.21,0.0,[-4.213],['CompSol Binary (entry number=26975)'],88.15,114.232,6,8
CC(C)CCO,CCCC(C)C,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.23,0.0,[-3.2271],['CompSol Binary (entry number=27019)'],88.15,86.178,6,6
CC(C)CCO,C1CCCCC1,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.77,0.0,[-3.7653],['CompSol Binary (entry number=27070)'],88.15,84.162,6,6
CC(C)CCO,CCC1CCCCC1,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.74,0.0,[-4.7421],['CompSol Binary (entry number=27085)'],88.15,112.216,6,8
CC(C)CCO,CCI,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.75,0.0,[-3.7518],['CompSol Binary (entry number=27108)'],88.15,155.966,6,3
CC(C)CCO,CCN(CC)CC,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.88,0.0,[-4.8791],['CompSol Binary (entry number=27126)'],88.15,101.193,6,7
CC(C)CCO,CCCCCCCCC,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.21,0.0,[-5.2079],['CompSol Binary (entry number=27129)'],88.15,128.259,6,9
CC(C)CCO,CCCCC,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.82,0.0,[-2.8162],['CompSol Binary (entry number=27142)'],88.15,72.151,6,5
CCCC(C)CC,O,"InChI=1/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3",InChI=1/H2O/h1H2,-0.47,0.0,[-0.4665],['CompSol Binary (entry number=27236)'],100.205,18.015,7,1
CCC(C)CC,O,"InChI=1/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3",InChI=1/H2O/h1H2,-0.59,0.0,[-0.5872],['CompSol Binary (entry number=27298)'],86.178,18.015,6,1
CC1=CC(=CC=C1)O,CC(=C)C=C,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.72,0.0,[-2.7241],['CompSol Binary (entry number=27364)'],108.14,68.119,8,5
CC1=CC(=CC=C1)O,CC=C(C)C,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.63,0.0,[-2.6348],['CompSol Binary (entry number=27375)'],108.14,70.135,8,5
CC1=CC(=CC=C1)O,C1=CC=CC=C1,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.0,0.0,[-3.996],['CompSol Binary (entry number=27400)'],108.14,78.114,8,6
CC1=CC(=CC=C1)O,C1CCCCC1,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.42,0.0,[-3.4176],['CompSol Binary (entry number=27424)'],108.14,84.162,8,6
CC1=CC(=CC=C1)O,CCCCCCC,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.53,0.0,[-3.5339],['CompSol Binary (entry number=27428)'],108.14,100.205,8,7
CC1=CC(=CC=C1)O,CCCCCC,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.91,0.0,[-2.9076],['CompSol Binary (entry number=27429)'],108.14,86.178,8,6
CC1=CC(=CC=C1)O,CCCCC,"InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.28,0.0,[-2.2754],['CompSol Binary (entry number=27445)'],108.14,72.151,8,5
CC1COC(=O)O1,FS(F)(F)(F)(F)F,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/F6S/c1-7(2,3,4,5)6",0.98,0.0,[0.984],['CompSol Binary (entry number=27813)'],102.089,146.055,7,7
CC1COC(=O)O1,C=CC=C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-1.97,0.0,[-1.9654],['CompSol Binary (entry number=27829)'],102.089,54.092,7,4
CC1COC(=O)O1,C1COCCO1,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.98,0.0,[-4.9776],['CompSol Binary (entry number=27842)'],102.089,88.106,7,6
CC1COC(=O)O1,CC=C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-0.97,0.0,[-0.9733],['CompSol Binary (entry number=27853)'],102.089,42.081,7,3
CC1COC(=O)O1,CC#C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C3H4/c1-3-2/h1H,2H3",-2.04,0.0,[-2.0426],['CompSol Binary (entry number=27856)'],102.089,40.065,7,3
CC1COC(=O)O1,CC(C)C(C)C(C)C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-2.86,0.0,[-2.8606],['CompSol Binary (entry number=27863)'],102.089,114.232,7,8
CC1COC(=O)O1,CC(C)CC(C)C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.21,0.0,[-2.2088],['CompSol Binary (entry number=27864)'],102.089,100.205,7,7
CC1COC(=O)O1,CC(C)CCC(C)C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-2.64,0.0,[-2.6441],['CompSol Binary (entry number=27865)'],102.089,114.232,7,8
CC1COC(=O)O1,CCC(=O)C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.35,0.0,[-4.3499],['CompSol Binary (entry number=27872)'],102.089,72.107,7,5
CC1COC(=O)O1,CC(=C)C=C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.45,0.0,[-2.4459],['CompSol Binary (entry number=27885)'],102.089,68.119,7,5
CC1COC(=O)O1,CC=C(C)C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.09,0.0,[-2.0948],['CompSol Binary (entry number=27887)'],102.089,70.135,7,5
CC1COC(=O)O1,CCCC(C)C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-1.98,0.0,[-1.9794],['CompSol Binary (entry number=27889)'],102.089,86.178,7,6
CC1COC(=O)O1,CC(C)C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-0.87,0.0,[-0.8679],['CompSol Binary (entry number=27890)'],102.089,58.124,7,4
CC1COC(=O)O1,C1=CC=CC=C1,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.88,0.088,"[-3.7955, -3.9722]","['CompSol Binary (entry number=27904)', 'CompSol Binary (entry number=27911)']",102.089,78.114,7,6
CC1COC(=O)O1,CCCC,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.19,0.0,[-1.19],['CompSol Binary (entry number=27915)'],102.089,58.124,7,4
CC1COC(=O)O1,C(=O)=O,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",InChI=1/CO2/c2-1-3,-0.75,0.038,"[-0.8556, -0.7433, -0.7363, -0.7468, -0.7259, -0.7483, -0.7217, -0.7362, -0.7363]","['CompSol Binary (entry number=27918)', 'CompSol Binary (entry number=27921)', 'CompSol Binary (entry number=27924)', 'CompSol Binary (entry number=27928)', 'CompSol Binary (entry number=27934)', 'CompSol Binary (entry number=27943)', 'CompSol Binary (entry number=27954)', 'CompSol Binary (entry number=27957)', 'CompSol Binary (entry number=27962)']",102.089,44.009,7,3
CC1COC(=O)O1,C(=O)=S,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",InChI=1/COS/c2-1-3,-1.15,0.0,[-1.1462],['CompSol Binary (entry number=27966)'],102.089,60.077,7,3
CC1COC(=O)O1,C1CCCCC1,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.65,0.01,"[-2.661, -2.642]","['CompSol Binary (entry number=27971)', 'CompSol Binary (entry number=27973)']",102.089,84.162,7,6
CC1COC(=O)O1,CC,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",InChI=1/C2H6/c1-2/h1-2H3,0.02,0.101,"[-0.1258, 0.0895, 0.0895]","['CompSol Binary (entry number=27994)', 'CompSol Binary (entry number=27998)', 'CompSol Binary (entry number=28003)']",102.089,30.07,7,2
CC1COC(=O)O1,CCO,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.2,0.0,[-4.2034],['CompSol Binary (entry number=28008)'],102.089,46.069,7,3
CC1COC(=O)O1,C=C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",InChI=1/C2H4/c1-2/h1-2H2,-0.17,0.063,"[-0.2379, -0.112]","['CompSol Binary (entry number=28009)', 'CompSol Binary (entry number=28012)']",102.089,28.054,7,2
CC1COC(=O)O1,CCC1CCCCC1,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.41,0.0,[-3.4083],['CompSol Binary (entry number=28022)'],102.089,112.216,7,8
CC1COC(=O)O1,CCCCCCC,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.54,0.005,"[-2.5499, -2.5391]","['CompSol Binary (entry number=28030)', 'CompSol Binary (entry number=28035)']",102.089,100.205,7,7
CC1COC(=O)O1,CCCCCC,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.04,0.059,"[-1.9661, -2.0285, -2.1104]","['CompSol Binary (entry number=28037)', 'CompSol Binary (entry number=28040)', 'CompSol Binary (entry number=28046)']",102.089,86.178,7,6
CC1COC(=O)O1,[HH],"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",InChI=1/H2/h1H,2.04,0.0,[2.0364],['CompSol Binary (entry number=28052)'],102.089,2.016,7,0
CC1COC(=O)O1,S,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",InChI=1/H2S/h1H2,-1.49,0.044,"[-1.5519, -1.4396, -1.4918, -1.4387, -1.5134]","['CompSol Binary (entry number=28055)', 'CompSol Binary (entry number=28059)', 'CompSol Binary (entry number=28063)', 'CompSol Binary (entry number=28070)', 'CompSol Binary (entry number=28074)']",102.089,34.083,7,1
CC1COC(=O)O1,CCI,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.71,0.0,[-3.7107],['CompSol Binary (entry number=28076)'],102.089,155.966,7,3
CC1COC(=O)O1,C,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",InChI=1/CH4/h1H4,0.82,0.0,[0.8174],['CompSol Binary (entry number=28077)'],102.089,16.043,7,1
CC1COC(=O)O1,CC1=CC=CC=C1,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.43,0.0,[-4.4309],['CompSol Binary (entry number=28094)'],102.089,92.141,7,7
CC1COC(=O)O1,CCN(CC)CC,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-2.89,0.0,[-2.8868],['CompSol Binary (entry number=28106)'],102.089,101.193,7,7
CC1COC(=O)O1,C[N+](=O)[O-],"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.38,0.0,[-5.3777],['CompSol Binary (entry number=28107)'],102.089,61.04,7,4
CC1COC(=O)O1,CCCCCCCCC,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-3.44,0.0,[-3.439],['CompSol Binary (entry number=28108)'],102.089,128.259,7,9
CC1COC(=O)O1,CCCCCCCC,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.01,0.022,"[-2.9927, -3.036]","['CompSol Binary (entry number=28112)', 'CompSol Binary (entry number=28117)']",102.089,114.232,7,8
CC1COC(=O)O1,CCCCC,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-1.59,0.076,"[-1.5107, -1.6619]","['CompSol Binary (entry number=28118)', 'CompSol Binary (entry number=28119)']",102.089,72.151,7,5
CC1COC(=O)O1,CCC,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-0.58,0.0,[-0.5844],['CompSol Binary (entry number=28120)'],102.089,44.097,7,3
CC1COC(=O)O1,O=S=O,"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3",InChI=1/O2S/c1-3-2,-3.16,0.06,"[-3.2449, -3.1267, -3.1088]","['CompSol Binary (entry number=28123)', 'CompSol Binary (entry number=28125)', 'CompSol Binary (entry number=28131)']",102.089,64.065,7,3
C1COCCN1C=O,CC=CC,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3",-1.45,0.0,[-1.4453],['CompSol Binary (entry number=28478)'],115.132,56.108,8,4
C1COCCN1C=O,C1COCCO1,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.73,0.055,"[-4.6795, -4.7886]","['CompSol Binary (entry number=28526)', 'CompSol Binary (entry number=28527)']",115.132,88.106,8,6
C1COCCN1C=O,CCCCO,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-5.52,0.0,[-5.5232],['CompSol Binary (entry number=28528)'],115.132,74.123,8,5
C1COCCN1C=O,CCC=C,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-1.28,0.0,[-1.2754],['CompSol Binary (entry number=28531)'],115.132,56.108,8,4
C1COCCN1C=O,CC(C)CO,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-5.3,0.0,[-5.2989],['CompSol Binary (entry number=28620)'],115.132,74.123,8,5
C1COCCN1C=O,CC(=C)C,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",-1.36,0.0,[-1.3648],['CompSol Binary (entry number=28623)'],115.132,56.108,8,4
C1COCCN1C=O,CC(C)C,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-0.64,0.0,[-0.6361],['CompSol Binary (entry number=28640)'],115.132,58.124,8,4
C1COCCN1C=O,CCCC,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-0.91,0.0,[-0.9116],['CompSol Binary (entry number=28730)'],115.132,58.124,8,4
C1COCCN1C=O,C[N+](=O)[O-],"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2",InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.28,0.0,[-5.2758],['CompSol Binary (entry number=29036)'],115.132,61.04,8,4
C1COCCN1C=O,CCCCCCCCC,"InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-3.47,0.0,[-3.4688],['CompSol Binary (entry number=29039)'],115.132,128.259,8,9
CC=O,CC(=O)C,"InChI=1/C2H4O/c1-2-3/h2H,1H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-4.07,0.008,"[-4.0807, -4.0643]","['CompSol Binary (entry number=29300)', 'CompSol Binary (entry number=29301)']",44.053,58.08,3,4
CC=O,CC1CO1,"InChI=1/C2H4O/c1-2-3/h2H,1H3","InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",-3.7,0.015,"[-3.7154, -3.6852]","['CompSol Binary (entry number=29309)', 'CompSol Binary (entry number=29310)']",44.053,58.08,3,4
CC(=O)O,CC(C)C(C)C(C)C,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.77,0.024,"[-3.7973, -3.7494]","['CompSol Binary (entry number=29354)', 'CompSol Binary (entry number=29355)']",60.052,114.232,4,8
CC(=O)O,CC(C)CC(C)C,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.06,0.016,"[-3.0768, -3.0442]","['CompSol Binary (entry number=29356)', 'CompSol Binary (entry number=29357)']",60.052,100.205,4,7
CC(=O)O,CC(C)CCC(C)C,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.59,0.018,"[-3.6074, -3.5715]","['CompSol Binary (entry number=29359)', 'CompSol Binary (entry number=29360)']",60.052,114.232,4,8
CC(=O)O,CCCC(C)C,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.72,0.023,"[-2.7419, -2.6962]","['CompSol Binary (entry number=29389)', 'CompSol Binary (entry number=29390)']",60.052,86.178,4,6
CC(=O)O,C1=CC=CC=C1,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.94,0.003,"[-3.9407, -3.9351]","['CompSol Binary (entry number=29489)', 'CompSol Binary (entry number=29493)']",60.052,78.114,4,6
CC(=O)O,C1CCCCC1,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.23,0.015,"[-3.2406, -3.2099]","['CompSol Binary (entry number=29495)', 'CompSol Binary (entry number=29496)']",60.052,84.162,4,6
CC(=O)O,CCC1CCCCC1,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.16,0.008,"[-4.1712, -4.1553]","['CompSol Binary (entry number=29508)', 'CompSol Binary (entry number=29509)']",60.052,112.216,4,8
CC(=O)O,CCCCCCC,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.43,0.018,"[-3.4082, -3.4434]","['CompSol Binary (entry number=29511)', 'CompSol Binary (entry number=29516)']",60.052,100.205,4,7
CC(=O)O,CCCCCC,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.89,0.007,"[-2.9002, -2.8869]","['CompSol Binary (entry number=29517)', 'CompSol Binary (entry number=29518)']",60.052,86.178,4,6
CC(=O)O,CCCCCCCCC,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.5,0.001,"[-4.4971, -4.4944]","['CompSol Binary (entry number=29532)', 'CompSol Binary (entry number=29533)']",60.052,128.259,4,9
CC(=O)O,CCCCC,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.36,0.001,"[-2.365, -2.3635]","['CompSol Binary (entry number=29544)', 'CompSol Binary (entry number=29545)']",60.052,72.151,4,5
CCOC(=O)C,CCCC=O,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",-4.33,0.0,[-4.3305],['CompSol Binary (entry number=30283)'],88.106,72.107,6,5
CCOC(=O)C,[N]=O,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",InChI=1/NO/c1-2,0.55,0.0,[0.547],['CompSol Binary (entry number=30522)'],88.106,30.006,6,2
CCCCCCOC(=O)C,CC(C)C(C)C(C)C,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.59,0.0,[-4.5883],['CompSol Binary (entry number=30667)'],144.214,114.232,10,8
CCCCCCOC(=O)C,CC(C)CC(C)C,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.87,0.0,[-3.8697],['CompSol Binary (entry number=30668)'],144.214,100.205,10,7
CCCCCCOC(=O)C,CC(C)CCC(C)C,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.48,0.0,[-4.481],['CompSol Binary (entry number=30669)'],144.214,114.232,10,8
CCCCCCOC(=O)C,CCCC(C)C,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.42,0.0,[-3.4177],['CompSol Binary (entry number=30670)'],144.214,86.178,10,6
CCCCCCOC(=O)C,C1CCCCC1,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.93,0.0,[-3.929],['CompSol Binary (entry number=30685)'],144.214,84.162,10,6
CCCCCCOC(=O)C,CCC1CCCCC1,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.05,0.0,[-5.0488],['CompSol Binary (entry number=30686)'],144.214,112.216,10,8
CCCCCCOC(=O)C,CCCCCCC,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.27,0.0,[-4.2719],['CompSol Binary (entry number=30687)'],144.214,100.205,10,7
CCCCCCOC(=O)C,CCCCCC,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.61,0.0,[-3.6051],['CompSol Binary (entry number=30688)'],144.214,86.178,10,6
CCCCCCOC(=O)C,CCCCCCCCC,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.56,0.0,[-5.5634],['CompSol Binary (entry number=30689)'],144.214,128.259,10,9
CCCCCCOC(=O)C,CCCCCCCC,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.92,0.0,[-4.9217],['CompSol Binary (entry number=30690)'],144.214,114.232,10,8
CCCCCCOC(=O)C,CCCCC,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.96,0.0,[-2.9607],['CompSol Binary (entry number=30691)'],144.214,72.151,10,5
CC(=O)OC,C=CC=C,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-2.26,0.0,[-2.2649],['CompSol Binary (entry number=30712)'],74.079,54.092,5,4
CC(=O)OC,CCC=C,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-2.21,0.0,[-2.2109],['CompSol Binary (entry number=30727)'],74.079,56.108,5,4
CC(=O)OC,CCCC,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,"InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.95,0.008,"[-1.9567, -1.9404]","['CompSol Binary (entry number=30837)', 'CompSol Binary (entry number=30838)']",74.079,58.124,5,4
CC(=O)OCC1=CC=CC=C1,C(CCl)Cl,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-4.59,0.0,[-4.5858],['CompSol Binary (entry number=30974)'],150.177,98.96,11,4
CC(=O)OCC1=CC=CC=C1,C1C=CC=C1,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChI=1/C5H6/c1-2-4-5-3-1/h1-4H,5H2",-2.92,0.0,[-2.9194],['CompSol Binary (entry number=30975)'],150.177,66.103,11,5
CC(=O)OCC1=CC=CC=C1,CCCCl,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3",-3.4,0.0,[-3.3981],['CompSol Binary (entry number=30976)'],150.177,78.542,11,4
CC(=O)OCC1=CC=CC=C1,CC(C)OC(C)C,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",-3.49,0.0,[-3.488],['CompSol Binary (entry number=30977)'],150.177,102.177,11,7
CC(=O)OCC1=CC=CC=C1,CC(C)(C)Cl,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.28,0.0,[-3.2775],['CompSol Binary (entry number=30978)'],150.177,92.569,11,5
CC(=O)OCC1=CC=CC=C1,CC(=C)C=C,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.93,0.0,[-2.9323],['CompSol Binary (entry number=30979)'],150.177,68.119,11,5
CC(=O)OCC1=CC=CC=C1,CC(=O)C,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.69,0.0,[-3.6868],['CompSol Binary (entry number=30980)'],150.177,58.08,11,4
CC(=O)OCC1=CC=CC=C1,CCOC(=O)C,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-4.29,0.0,[-4.2906],['CompSol Binary (entry number=30982)'],150.177,88.106,11,6
CC(=O)OCC1=CC=CC=C1,CC#N,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",InChI=1/C2H3N/c1-2-3/h1H3,-4.08,0.0,[-4.0753],['CompSol Binary (entry number=30983)'],150.177,41.053,11,3
CC(=O)OCC1=CC=CC=C1,C1=CC=CC=C1,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.26,0.0,[-4.2572],['CompSol Binary (entry number=30984)'],150.177,78.114,11,6
CC(=O)OCC1=CC=CC=C1,CCBr,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChI=1/C2H5Br/c1-2-3/h2H2,1H3",-3.32,0.0,[-3.3243],['CompSol Binary (entry number=30986)'],150.177,108.966,11,3
CC(=O)OCC1=CC=CC=C1,C1CCCCC1,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.53,0.0,[-3.5281],['CompSol Binary (entry number=30987)'],150.177,84.162,11,6
CC(=O)OCC1=CC=CC=C1,CCCCCC,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.02,0.0,[-3.0152],['CompSol Binary (entry number=30988)'],150.177,86.178,11,6
CC(=O)OCC1=CC=CC=C1,CCI,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.91,0.0,[-3.9144],['CompSol Binary (entry number=30989)'],150.177,155.966,11,3
CC(=O)OCC1=CC=CC=C1,CI,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",InChI=1/CH3I/c1-2/h1H3,-3.34,0.0,[-3.3445],['CompSol Binary (entry number=30990)'],150.177,141.939,11,2
CC(=O)OCC1=CC=CC=C1,C(Cl)(Cl)(Cl)Cl,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","InChI=1/CCl4/c2-1(3,4)5",-3.97,0.0,[-3.9672],['CompSol Binary (entry number=30991)'],150.177,153.823,11,5
CC(=O)OCC1=CC=CC=C1,C(Cl)(Cl)Cl,"InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",InChI=1/CHCl3/c2-1(3)4/h1H,-4.25,0.0,[-4.2485],['CompSol Binary (entry number=30992)'],150.177,119.378,11,4
CC#N,CC(C)(C)C1=CC=CC=C1,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3",-5.86,0.0,[-5.8583],['CompSol Binary (entry number=31193)'],41.053,134.222,3,10
CC#N,CC(C)C1=CC=CC=C1,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",-5.53,0.0,[-5.5315],['CompSol Binary (entry number=31194)'],41.053,120.195,3,9
CC#N,FS(F)(F)(F)(F)F,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/F6S/c1-7(2,3,4,5)6",0.25,0.0,[0.2496],['CompSol Binary (entry number=31204)'],41.053,146.055,3,7
CC#N,CC1=CC=CC=C1C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",-5.37,0.0,[-5.3713],['CompSol Binary (entry number=31208)'],41.053,106.168,3,8
CC#N,C=CC=C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-2.15,0.013,"[-2.1597, -2.1334]","['CompSol Binary (entry number=31217)', 'CompSol Binary (entry number=31218)']",41.053,54.092,3,4
CC#N,CC1=CC(=CC=C1)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",-5.18,0.0,[-5.1843],['CompSol Binary (entry number=31222)'],41.053,106.168,3,8
CC#N,CC1=CC=C(C=C1)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",-5.16,0.0,[-5.1584],['CompSol Binary (entry number=31224)'],41.053,106.168,3,8
CC#N,CCCCO,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-5.39,0.0,[-5.3895],['CompSol Binary (entry number=31237)'],41.053,74.123,3,5
CC#N,CCC=C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-1.86,0.0,[-1.8565],['CompSol Binary (entry number=31253)'],41.053,56.108,3,4
CC#N,CCCCCC=C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.44,0.088,"[-3.4032, -3.3549, -3.5608]","['CompSol Binary (entry number=31274)', 'CompSol Binary (entry number=31275)', 'CompSol Binary (entry number=31276)']",41.053,98.189,3,7
CC#N,CCCCCCO,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",-6.44,0.0,[-6.4362],['CompSol Binary (entry number=31278)'],41.053,102.177,3,7
CC#N,CCCCC=C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-2.96,0.037,"[-2.9964, -2.9133, -2.9836]","['CompSol Binary (entry number=31279)', 'CompSol Binary (entry number=31280)', 'CompSol Binary (entry number=31281)']",41.053,84.162,3,6
CC#N,CCCCCCC=C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-3.98,0.098,"[-4.0818, -3.886]","['CompSol Binary (entry number=31287)', 'CompSol Binary (entry number=31288)']",41.053,112.216,3,8
CC#N,CCCCCO,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",-5.85,0.0,[-5.8538],['CompSol Binary (entry number=31289)'],41.053,88.15,3,6
CC#N,CCCC=C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",-2.5,0.123,"[-2.4181, -2.6756, -2.4131]","['CompSol Binary (entry number=31293)', 'CompSol Binary (entry number=31294)', 'CompSol Binary (entry number=31295)']",41.053,70.135,3,5
CC#N,CCCO,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-4.84,0.0,[-4.8384],['CompSol Binary (entry number=31310)'],41.053,60.096,3,4
CC#N,CC(C)CC(C)(C)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",-3.11,0.09,"[-3.0165, -3.1965]","['CompSol Binary (entry number=31312)', 'CompSol Binary (entry number=31313)']",41.053,114.232,3,8
CC#N,CCC(C)(C)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H3",-2.32,0.073,"[-2.2496, -2.3957]","['CompSol Binary (entry number=31314)', 'CompSol Binary (entry number=31315)']",41.053,86.178,3,6
CC#N,CCCC(C)(C)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3",-2.7,0.0,[-2.7001],['CompSol Binary (entry number=31316)'],41.053,100.205,3,7
CC#N,CC(C)C(C)C(C)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.46,0.039,"[-3.422, -3.4992]","['CompSol Binary (entry number=31317)', 'CompSol Binary (entry number=31318)']",41.053,114.232,3,8
CC#N,CC(C)C(C)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3",-2.4,0.0,[-2.3963],['CompSol Binary (entry number=31319)'],41.053,86.178,3,6
CC#N,CCC(C)C(C)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3",-3.2,0.0,[-3.1976],['CompSol Binary (entry number=31320)'],41.053,100.205,3,7
CC#N,CC(C)CC(C)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.78,0.057,"[-2.7187, -2.8571, -2.766]","['CompSol Binary (entry number=31321)', 'CompSol Binary (entry number=31322)', 'CompSol Binary (entry number=31323)']",41.053,100.205,3,7
CC#N,CC(C)CCC(C)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.31,0.041,"[-3.3483, -3.266]","['CompSol Binary (entry number=31324)', 'CompSol Binary (entry number=31325)']",41.053,114.232,3,8
CC#N,CCC(C)O,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",-4.82,0.0,[-4.8241],['CompSol Binary (entry number=31328)'],41.053,74.123,3,5
CC#N,CCC(C)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",-1.9,0.0,[-1.9031],['CompSol Binary (entry number=31364)'],41.053,72.151,3,5
CC#N,CCCCC(C)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3",-2.99,0.089,"[-2.8968, -3.0756]","['CompSol Binary (entry number=31365)', 'CompSol Binary (entry number=31366)']",41.053,100.205,3,7
CC#N,CCCC(C)C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.5,0.067,"[-2.5678, -2.5534, -2.4842, -2.3994]","['CompSol Binary (entry number=31367)', 'CompSol Binary (entry number=31368)', 'CompSol Binary (entry number=31369)', 'CompSol Binary (entry number=31370)']",41.053,86.178,3,6
CC#N,CC(C)O,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-4.42,0.0,[-4.4158],['CompSol Binary (entry number=31374)'],41.053,60.096,3,4
CC#N,CC(=O)C,InChI=1/C2H3N/c1-2-3/h1H3,InChI=1/C3H6O/c1-3(2)4/h1-2H3,-4.32,0.0,[-4.3207],['CompSol Binary (entry number=31382)'],41.053,58.08,3,4
CC#N,CCC(CC)CC,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3",-3.02,0.0,[-3.0235],['CompSol Binary (entry number=31402)'],41.053,100.205,3,7
CC#N,CC(C)CCO,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",-5.58,0.0,[-5.5767],['CompSol Binary (entry number=31403)'],41.053,88.15,3,6
CC#N,CCC(C)C=C,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C6H12/c1-4-6(3)5-2/h4,6H,1,5H2,2-3H3",-2.7,0.0,[-2.6975],['CompSol Binary (entry number=31415)'],41.053,84.162,3,6
CC#N,CCC(C)CC,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3",-2.58,0.092,"[-2.491, -2.6744]","['CompSol Binary (entry number=31416)', 'CompSol Binary (entry number=31417)']",41.053,86.178,3,6
CC#N,C1=CC=CC=C1,InChI=1/C2H3N/c1-2-3/h1H3,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.25,0.027,"[-4.254, -4.2039, -4.2395, -4.2667, -4.2819]","['CompSol Binary (entry number=31456)', 'CompSol Binary (entry number=31457)', 'CompSol Binary (entry number=31463)', 'CompSol Binary (entry number=31464)', 'CompSol Binary (entry number=31466)']",41.053,78.114,3,6
CC#N,CCCC,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.49,0.053,"[-1.5474, -1.4416]","['CompSol Binary (entry number=31470)', 'CompSol Binary (entry number=31474)']",41.053,58.124,3,4
CC#N,CCCCC1=CC=CC=C1,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",-6.1,0.0,"[-6.0981, -6.0981]","['CompSol Binary (entry number=31479)', 'CompSol Binary (entry number=31480)']",41.053,134.222,3,10
CC#N,C1CCCCC1,InChI=1/C2H3N/c1-2-3/h1H3,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.03,0.065,"[-2.9565, -3.1041, -3.0123, -2.9398, -3.0445, -3.105]","['CompSol Binary (entry number=31488)', 'CompSol Binary (entry number=31489)', 'CompSol Binary (entry number=31490)', 'CompSol Binary (entry number=31491)', 'CompSol Binary (entry number=31492)', 'CompSol Binary (entry number=31493)']",41.053,84.162,3,6
CC#N,C1CCC(CC1)O,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",-6.37,0.0,[-6.3658],['CompSol Binary (entry number=31494)'],41.053,100.161,3,7
CC#N,C1CCC=CC1,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",-3.43,0.0,"[-3.428, -3.428]","['CompSol Binary (entry number=31495)', 'CompSol Binary (entry number=31496)']",41.053,82.146,3,6
CC#N,C1CCCC1,InChI=1/C2H3N/c1-2-3/h1H3,InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-2.52,0.0,[-2.5234],['CompSol Binary (entry number=31498)'],41.053,70.135,3,5
CC#N,C(Cl)Cl,InChI=1/C2H3N/c1-2-3/h1H3,InChI=1/CH2Cl2/c2-1-3/h1H2,-3.99,0.0,[-3.9884],['CompSol Binary (entry number=31499)'],41.053,84.933,3,3
CC#N,C=C,InChI=1/C2H3N/c1-2-3/h1H3,InChI=1/C2H4/c1-2/h1-2H2,-0.62,0.0,[-0.6154],['CompSol Binary (entry number=31512)'],41.053,28.054,3,2
CC#N,CCC1=CC=CC=C1,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.19,0.024,"[-5.207, -5.1913, -5.2081, -5.1496]","['CompSol Binary (entry number=31517)', 'CompSol Binary (entry number=31518)', 'CompSol Binary (entry number=31519)', 'CompSol Binary (entry number=31520)']",41.053,106.168,3,8
CC#N,CCC1CCCCC1,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.87,0.044,"[-3.8426, -3.9195, -3.816, -3.9105]","['CompSol Binary (entry number=31521)', 'CompSol Binary (entry number=31522)', 'CompSol Binary (entry number=31523)', 'CompSol Binary (entry number=31524)']",41.053,112.216,3,8
CC#N,CCCCCCC,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.18,0.064,"[-3.2592, -3.1262, -3.0836, -3.2196, -3.2071]","['CompSol Binary (entry number=31533)', 'CompSol Binary (entry number=31534)', 'CompSol Binary (entry number=31537)', 'CompSol Binary (entry number=31538)', 'CompSol Binary (entry number=31539)']",41.053,100.205,3,7
CC#N,CCCCCC,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.63,0.081,"[-2.7026, -2.708, -2.6173, -2.4515, -2.6605, -2.672, -2.5621, -2.6713]","['CompSol Binary (entry number=31541)', 'CompSol Binary (entry number=31542)', 'CompSol Binary (entry number=31543)', 'CompSol Binary (entry number=31544)', 'CompSol Binary (entry number=31545)', 'CompSol Binary (entry number=31546)', 'CompSol Binary (entry number=31549)', 'CompSol Binary (entry number=31550)']",41.053,86.178,3,6
CC#N,[HH],InChI=1/C2H3N/c1-2-3/h1H3,InChI=1/H2/h1H,1.45,0.0,[1.4519],['CompSol Binary (entry number=31551)'],41.053,2.016,3,0
CC#N,CCI,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.81,0.0,[-3.8134],['CompSol Binary (entry number=31553)'],41.053,155.966,3,3
CC#N,CO,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/CH4O/c1-2/h2H,1H3",-4.03,0.0,[-4.0306],['CompSol Binary (entry number=31568)'],41.053,32.042,3,2
CC#N,CC1CCCCC1,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-3.28,0.038,"[-3.2428, -3.3192]","['CompSol Binary (entry number=31582)', 'CompSol Binary (entry number=31583)']",41.053,98.189,3,7
CC#N,CC1CCCC1,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",-2.8,0.0,[-2.7977],['CompSol Binary (entry number=31584)'],41.053,84.162,3,6
CC#N,CCN(CC)CC,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-3.66,0.0,[-3.6589],['CompSol Binary (entry number=31588)'],41.053,101.193,3,7
CC#N,[N]=O,InChI=1/C2H3N/c1-2-3/h1H3,InChI=1/NO/c1-2,0.63,0.0,[0.6257],['CompSol Binary (entry number=31592)'],41.053,30.006,3,2
CC#N,CCCCCCCCC,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.12,0.056,"[-4.1922, -4.0561, -4.1083]","['CompSol Binary (entry number=31601)', 'CompSol Binary (entry number=31602)', 'CompSol Binary (entry number=31603)']",41.053,128.259,3,9
CC#N,CCCCC,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.15,0.06,"[-2.1859, -2.0939, -2.1915, -2.0565, -2.2073]","['CompSol Binary (entry number=31614)', 'CompSol Binary (entry number=31615)', 'CompSol Binary (entry number=31616)', 'CompSol Binary (entry number=31619)', 'CompSol Binary (entry number=31620)']",41.053,72.151,3,5
CC#N,CCCC1=CC=CC=C1,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",-5.61,0.0,"[-5.6118, -5.6111]","['CompSol Binary (entry number=31639)', 'CompSol Binary (entry number=31640)']",41.053,120.195,3,9
CC#N,O=S=O,InChI=1/C2H3N/c1-2-3/h1H3,InChI=1/O2S/c1-3-2,-3.25,0.0,[-3.2537],['CompSol Binary (entry number=31646)'],41.053,64.065,3,3
CC#N,C(Cl)(Cl)(Cl)Cl,InChI=1/C2H3N/c1-2-3/h1H3,"InChI=1/CCl4/c2-1(3,4)5",-3.66,0.0,[-3.6627],['CompSol Binary (entry number=31659)'],41.053,153.823,3,5
CC#N,C(Cl)(Cl)Cl,InChI=1/C2H3N/c1-2-3/h1H3,InChI=1/CHCl3/c2-1(3)4/h1H,-4.31,0.019,"[-4.3266, -4.2887]","['CompSol Binary (entry number=31678)', 'CompSol Binary (entry number=31679)']",41.053,119.378,3,4
C1=CC=C(C=C1)N,C=CC=C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-2.06,0.0,[-2.063],['CompSol Binary (entry number=31836)'],93.129,54.092,7,4
C1=CC=C(C=C1)N,CCCCCC=C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.24,0.0,[-3.2403],['CompSol Binary (entry number=31844)'],93.129,98.189,7,7
C1=CC=C(C=C1)N,CCCCC=C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-2.68,0.0,[-2.682],['CompSol Binary (entry number=31848)'],93.129,84.162,7,6
C1=CC=C(C=C1)N,CCCCCCC=C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-3.82,0.0,[-3.8207],['CompSol Binary (entry number=31851)'],93.129,112.216,7,8
C1=CC=C(C=C1)N,CC=C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.08,0.0,[-1.0751],['CompSol Binary (entry number=31855)'],93.129,42.081,7,3
C1=CC=C(C=C1)N,CC#C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C3H4/c1-3-2/h1H,2H3",-2.01,0.0,[-2.0132],['CompSol Binary (entry number=31856)'],93.129,40.065,7,3
C1=CC=C(C=C1)N,CC(C)C(C)C(C)C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.27,0.0,[-3.2735],['CompSol Binary (entry number=31859)'],93.129,114.232,7,8
C1=CC=C(C=C1)N,CC(C)CC(C)C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.55,0.0,[-2.5544],['CompSol Binary (entry number=31860)'],93.129,100.205,7,7
C1=CC=C(C=C1)N,CC(C)CCC(C)C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.11,0.0,[-3.1143],['CompSol Binary (entry number=31861)'],93.129,114.232,7,8
C1=CC=C(C=C1)N,CC(=C)C=C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.56,0.0,[-2.5615],['CompSol Binary (entry number=31866)'],93.129,68.119,7,5
C1=CC=C(C=C1)N,CC=C(C)C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.3,0.0,[-2.2968],['CompSol Binary (entry number=31869)'],93.129,70.135,7,5
C1=CC=C(C=C1)N,CCCC(C)C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.28,0.0,[-2.2788],['CompSol Binary (entry number=31876)'],93.129,86.178,7,6
C1=CC=C(C=C1)N,CC(C)C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-1.07,0.0,[-1.0737],['CompSol Binary (entry number=31877)'],93.129,58.124,7,4
C1=CC=C(C=C1)N,C1=CC=CC=C1,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.07,0.022,"[-4.0402, -4.0687, -4.11, -4.0767, -4.0661]","['CompSol Binary (entry number=31893)', 'CompSol Binary (entry number=31895)', 'CompSol Binary (entry number=31898)', 'CompSol Binary (entry number=31901)', 'CompSol Binary (entry number=31909)']",93.129,78.114,7,6
C1=CC=C(C=C1)N,CCCC,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.4,0.0,[-1.3962],['CompSol Binary (entry number=31911)'],93.129,58.124,7,4
C1=CC=C(C=C1)N,C(=O)=O,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",InChI=1/CO2/c2-1-3,-0.44,0.0,[-0.4403],['CompSol Binary (entry number=31916)'],93.129,44.009,7,3
C1=CC=C(C=C1)N,C1CCCCC1,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.07,0.049,"[-3.1321, -3.0143, -3.058]","['CompSol Binary (entry number=31944)', 'CompSol Binary (entry number=31954)', 'CompSol Binary (entry number=31955)']",93.129,84.162,7,6
C1=CC=C(C=C1)N,CC,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",InChI=1/C2H6/c1-2/h1-2H3,-0.22,0.0,[-0.2238],['CompSol Binary (entry number=31965)'],93.129,30.07,7,2
C1=CC=C(C=C1)N,C=C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",InChI=1/C2H4/c1-2/h1-2H2,-0.15,0.0,[-0.148],['CompSol Binary (entry number=31973)'],93.129,28.054,7,2
C1=CC=C(C=C1)N,CCC1CCCCC1,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.93,0.037,"[-3.8923, -3.9661]","['CompSol Binary (entry number=31981)', 'CompSol Binary (entry number=31982)']",93.129,112.216,7,8
C1=CC=C(C=C1)N,CCCCCCC,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.99,0.03,"[-3.0327, -2.994, -2.9583]","['CompSol Binary (entry number=31987)', 'CompSol Binary (entry number=31988)', 'CompSol Binary (entry number=31997)']",93.129,100.205,7,7
C1=CC=C(C=C1)N,CCCCCC,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.36,0.062,"[-2.3118, -2.3863, -2.4902, -2.4043, -2.32, -2.3285, -2.3098]","['CompSol Binary (entry number=31999)', 'CompSol Binary (entry number=32004)', 'CompSol Binary (entry number=32008)', 'CompSol Binary (entry number=32009)', 'CompSol Binary (entry number=32011)', 'CompSol Binary (entry number=32015)', 'CompSol Binary (entry number=32016)']",93.129,86.178,7,6
C1=CC=C(C=C1)N,S,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",InChI=1/H2S/h1H2,-1.7,0.0,[-1.702],['CompSol Binary (entry number=32020)'],93.129,34.083,7,1
C1=CC=C(C=C1)N,C,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",InChI=1/CH4/h1H4,1.05,0.0,[1.0534],['CompSol Binary (entry number=32023)'],93.129,16.043,7,1
C1=CC=C(C=C1)N,CC1CCCCC1,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-3.29,0.0,[-3.2948],['CompSol Binary (entry number=32038)'],93.129,98.189,7,7
C1=CC=C(C=C1)N,CCCCCCCCC,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.09,0.0,[-4.0892],['CompSol Binary (entry number=32063)'],93.129,128.259,7,9
C1=CC=C(C=C1)N,CCCCC,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-1.89,0.07,"[-1.9587, -1.8196]","['CompSol Binary (entry number=32077)', 'CompSol Binary (entry number=32080)']",93.129,72.151,7,5
C1=CC=C(C=C1)N,CCC,"InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-0.79,0.0,[-0.789],['CompSol Binary (entry number=32084)'],93.129,44.097,7,3
C1=CC=CC=C1,C(CCl)Cl,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-4.68,0.006,"[-4.6716, -4.6844]","['CompSol Binary (entry number=32181)', 'CompSol Binary (entry number=32182)']",78.114,98.96,6,4
C1=CC=CC=C1,CC1=CC(=CC=C1)C,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",-5.99,0.0,[-5.9926],['CompSol Binary (entry number=32268)'],78.114,106.168,6,8
C1=CC=CC=C1,CN1CCCC1=O,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",-6.83,0.0,[-6.8338],['CompSol Binary (entry number=32357)'],78.114,99.133,6,7
C1=CC=CC=C1,CC=C,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.64,0.0,[-1.6434],['CompSol Binary (entry number=32388)'],78.114,42.081,6,3
C1=CC=CC=C1,CC(C)C(C)C(C)C,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.83,0.01,"[-4.8158, -4.835]","['CompSol Binary (entry number=32412)', 'CompSol Binary (entry number=32413)']",78.114,114.232,6,8
C1=CC=CC=C1,CC(C)CC(C)C,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.03,0.014,"[-4.0392, -4.0121]","['CompSol Binary (entry number=32424)', 'CompSol Binary (entry number=32425)']",78.114,100.205,6,7
C1=CC=CC=C1,CC(C)CCC(C)C,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.76,0.012,"[-4.7688, -4.7444]","['CompSol Binary (entry number=32426)', 'CompSol Binary (entry number=32427)']",78.114,114.232,6,8
C1=CC=CC=C1,CC(C)(C)Cl,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.93,0.0,[-3.9312],['CompSol Binary (entry number=32452)'],78.114,92.569,6,5
C1=CC=CC=C1,CC(=C)C,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",-2.32,0.0,[-2.3216],['CompSol Binary (entry number=32484)'],78.114,56.108,6,4
C1=CC=CC=C1,CCCC(C)C,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.61,0.009,"[-3.6034, -3.6218]","['CompSol Binary (entry number=32503)', 'CompSol Binary (entry number=32504)']",78.114,86.178,6,6
C1=CC=CC=C1,CC(C)C,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-2.08,0.0,[-2.0807],['CompSol Binary (entry number=32509)'],78.114,58.124,6,4
C1=CC=CC=C1,CC(C)[N+](=O)[O-],InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3",-5.07,0.0,[-5.0749],['CompSol Binary (entry number=32540)'],78.114,89.094,6,6
C1=CC=CC=C1,C(Cl)Br,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/CH2BrCl/c2-1-3/h1H2,-4.32,0.013,"[-4.3502, -4.3288, -4.3255, -4.3313, -4.3217, -4.3155, -4.312, -4.3084, -4.3074]","['CompSol Binary (entry number=32703)', 'CompSol Binary (entry number=32704)', 'CompSol Binary (entry number=32705)', 'CompSol Binary (entry number=32706)', 'CompSol Binary (entry number=32707)', 'CompSol Binary (entry number=32708)', 'CompSol Binary (entry number=32709)', 'CompSol Binary (entry number=32710)', 'CompSol Binary (entry number=32711)']",78.114,129.384,6,3
C1=CC=CC=C1,CCCC,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.39,0.0,[-2.3926],['CompSol Binary (entry number=32733)'],78.114,58.124,6,4
C1=CC=CC=C1,C(=O)=O,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/CO2/c2-1-3,-0.58,0.0,[-0.5825],['CompSol Binary (entry number=32739)'],78.114,44.009,6,3
C1=CC=CC=C1,C(=S)=S,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/CS2/c2-1-3,-3.6,0.0,[-3.5973],['CompSol Binary (entry number=32746)'],78.114,76.145,6,3
C1=CC=CC=C1,COC(=O)OC,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3,-4.66,0.008,"[-4.664, -4.648]","['CompSol Binary (entry number=32757)', 'CompSol Binary (entry number=32758)']",78.114,90.078,6,6
C1=CC=CC=C1,C1CCC=CC1,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",-4.47,0.012,"[-4.4874, -4.4677, -4.4594]","['CompSol Binary (entry number=32867)', 'CompSol Binary (entry number=32868)', 'CompSol Binary (entry number=32869)']",78.114,82.146,6,6
C1=CC=CC=C1,CC,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/C2H6/c1-2/h1-2H3,-0.84,0.0,[-0.8363],['CompSol Binary (entry number=32897)'],78.114,30.07,6,2
C1=CC=CC=C1,C=C,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/C2H4/c1-2/h1-2H2,-0.66,0.0,[-0.662],['CompSol Binary (entry number=32937)'],78.114,28.054,6,2
C1=CC=CC=C1,CCC1CCCCC1,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.35,0.012,"[-5.335, -5.359]","['CompSol Binary (entry number=32941)', 'CompSol Binary (entry number=32942)']",78.114,112.216,6,8
C1=CC=CC=C1,CCCCCCC,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.55,0.02,"[-4.5577, -4.5523, -4.507, -4.5642, -4.5447]","['CompSol Binary (entry number=32986)', 'CompSol Binary (entry number=32987)', 'CompSol Binary (entry number=32988)', 'CompSol Binary (entry number=33030)', 'CompSol Binary (entry number=33031)']",78.114,100.205,6,7
C1=CC=CC=C1,[HH],InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/H2/h1H,1.58,0.0,[1.5826],['CompSol Binary (entry number=33127)'],78.114,2.016,6,0
C1=CC=CC=C1,CCI,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.32,0.0,[-4.3176],['CompSol Binary (entry number=33133)'],78.114,155.966,6,3
C1=CC=CC=C1,CCN(CC)CC,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.6,0.0,[-4.5951],['CompSol Binary (entry number=33290)'],78.114,101.193,6,7
C1=CC=CC=C1,CC(=O)N(C)C,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,-6.41,0.0,[-6.4098],['CompSol Binary (entry number=33291)'],78.114,87.122,6,6
C1=CC=CC=C1,CN(C)C=O,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",-6.19,0.0,[-6.1868],['CompSol Binary (entry number=33296)'],78.114,73.095,6,5
C1=CC=CC=C1,N#N,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/N2/c1-2,1.24,0.0,"[1.2383, 1.2384, 1.2383]","['CompSol Binary (entry number=33305)', 'CompSol Binary (entry number=33306)', 'CompSol Binary (entry number=33309)']",78.114,28.014,6,2
C1=CC=CC=C1,CCCCCCCCC,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.89,0.022,"[-5.8714, -5.9152]","['CompSol Binary (entry number=33318)', 'CompSol Binary (entry number=33319)']",78.114,128.259,6,9
C1=CC=CC=C1,CCC,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,"InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.61,0.0,[-1.6065],['CompSol Binary (entry number=33367)'],78.114,44.097,6,3
C1=CC=CC=C1,C1=CSC=C1,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,InChI=1/C4H4S/c1-2-4-5-3-1/h1-4H,-4.65,0.006,"[-4.6472, -4.6428, -4.6501, -4.6494, -4.6462, -4.6479, -4.663, -4.6375, -4.6456, -4.6388, -4.6479]","['CompSol Binary (entry number=33488)', 'CompSol Binary (entry number=33489)', 'CompSol Binary (entry number=33490)', 'CompSol Binary (entry number=33491)', 'CompSol Binary (entry number=33492)', 'CompSol Binary (entry number=33493)', 'CompSol Binary (entry number=33494)', 'CompSol Binary (entry number=33495)', 'CompSol Binary (entry number=33496)', 'CompSol Binary (entry number=33497)', 'CompSol Binary (entry number=33498)']",78.114,84.143,6,5
C1=CC=C(C=C1)CC#N,CC(=C)C=C,"InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.7,0.0,[-2.6979],['CompSol Binary (entry number=33593)'],117.151,68.119,9,5
C1=CC=C(C=C1)CC#N,CC=C(C)C,"InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.48,0.0,[-2.4774],['CompSol Binary (entry number=33594)'],117.151,70.135,9,5
C1=CC=C(C=C1)CC#N,CCC(C)C,"InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2","InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",-1.78,0.0,[-1.7811],['CompSol Binary (entry number=33595)'],117.151,72.151,9,5
C1=CC=C(C=C1)CC#N,C1=CC=CC=C1,"InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.13,0.0,[-4.1267],['CompSol Binary (entry number=33596)'],117.151,78.114,9,6
C1=CC=C(C=C1)CC#N,C1CCCCC1,"InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.16,0.0,[-3.1597],['CompSol Binary (entry number=33597)'],117.151,84.162,9,6
C1=CC=C(C=C1)CC#N,CCCCCC,"InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.62,0.0,[-2.6153],['CompSol Binary (entry number=33598)'],117.151,86.178,9,6
C1=CC=C(C=C1)CC#N,CCCCC,"InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-1.99,0.0,[-1.991],['CompSol Binary (entry number=33599)'],117.151,72.151,9,5
C1=CC=C(C=C1)CCO,C1=CC=CC=C1,"InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.96,0.0,[-3.9611],['CompSol Binary (entry number=33600)'],122.167,78.114,9,6
C1=CC=C(C=C1)CCO,C1CCCCC1,"InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.32,0.0,[-3.3213],['CompSol Binary (entry number=33601)'],122.167,84.162,9,6
C1=CC=C(C=C1)CCO,CCCCCCC,"InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.37,0.0,[-3.3662],['CompSol Binary (entry number=33602)'],122.167,100.205,9,7
C1=CC=C(C=C1)CCO,CCCCCC,"InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.75,0.0,[-2.7525],['CompSol Binary (entry number=33603)'],122.167,86.178,9,6
C1=CC=C(C=C1)CCO,CCCCC,"InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.12,0.0,[-2.116],['CompSol Binary (entry number=33604)'],122.167,72.151,9,5
C1=CC=C(C=C1)CN,CC(=C)C=C,"InChI=1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.85,0.0,[-2.8472],['CompSol Binary (entry number=33605)'],107.156,68.119,8,5
C1=CC=C(C=C1)CN,CC=C(C)C,"InChI=1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.67,0.0,[-2.6698],['CompSol Binary (entry number=33606)'],107.156,70.135,8,5
C1=CC=C(C=C1)CN,C1=CC=CC=C1,"InChI=1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.23,0.0,[-4.226],['CompSol Binary (entry number=33607)'],107.156,78.114,8,6
C1=CC=C(C=C1)CN,C1CCCCC1,"InChI=1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.46,0.0,[-3.4622],['CompSol Binary (entry number=33608)'],107.156,84.162,8,6
C1=CC=C(C=C1)CN,CCCCCC,"InChI=1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.92,0.0,[-2.9192],['CompSol Binary (entry number=33609)'],107.156,86.178,8,6
C1=CC=C(C=C1)CO,C=CC=C,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-1.95,0.0,[-1.9463],['CompSol Binary (entry number=33611)'],108.14,54.092,8,4
C1=CC=C(C=C1)CO,CC=C,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.09,0.0,[-1.0888],['CompSol Binary (entry number=33614)'],108.14,42.081,8,3
C1=CC=C(C=C1)CO,CC#C,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C3H4/c1-3-2/h1H,2H3",-1.77,0.0,[-1.7739],['CompSol Binary (entry number=33615)'],108.14,40.065,8,3
C1=CC=C(C=C1)CO,CC(C)C(C)C(C)C,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.52,0.023,"[-3.494, -3.5391]","['CompSol Binary (entry number=33616)', 'CompSol Binary (entry number=33617)']",108.14,114.232,8,8
C1=CC=C(C=C1)CO,CC(C)CC(C)C,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.76,0.011,"[-2.7467, -2.7693]","['CompSol Binary (entry number=33618)', 'CompSol Binary (entry number=33619)']",108.14,100.205,8,7
C1=CC=C(C=C1)CO,CC(C)CCC(C)C,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.33,0.004,"[-3.3332, -3.3249]","['CompSol Binary (entry number=33620)', 'CompSol Binary (entry number=33621)']",108.14,114.232,8,8
C1=CC=C(C=C1)CO,CC(=C)C=C,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.56,0.0,[-2.5647],['CompSol Binary (entry number=33624)'],108.14,68.119,8,5
C1=CC=C(C=C1)CO,CC=C(C)C,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.44,0.0,[-2.4415],['CompSol Binary (entry number=33625)'],108.14,70.135,8,5
C1=CC=C(C=C1)CO,CCCC(C)C,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.47,0.018,"[-2.4473, -2.4836]","['CompSol Binary (entry number=33626)', 'CompSol Binary (entry number=33627)']",108.14,86.178,8,6
C1=CC=C(C=C1)CO,CC(C)C,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-1.16,0.041,"[-1.1153, -1.1978]","['CompSol Binary (entry number=33628)', 'CompSol Binary (entry number=33629)']",108.14,58.124,8,4
C1=CC=C(C=C1)CO,C1=CC=CC=C1,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.94,0.019,"[-3.9584, -3.9197]","['CompSol Binary (entry number=33639)', 'CompSol Binary (entry number=33640)']",108.14,78.114,8,6
C1=CC=C(C=C1)CO,CCCC,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.51,0.099,"[-1.4063, -1.6047]","['CompSol Binary (entry number=33641)', 'CompSol Binary (entry number=33642)']",108.14,58.124,8,4
C1=CC=C(C=C1)CO,C(=O)=O,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",InChI=1/CO2/c2-1-3,-0.36,0.0,[-0.3614],['CompSol Binary (entry number=33643)'],108.14,44.009,8,3
C1=CC=C(C=C1)CO,C1CCCCC1,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.23,0.007,"[-3.2235, -3.2402, -3.2297, -3.222]","['CompSol Binary (entry number=33647)', 'CompSol Binary (entry number=33648)', 'CompSol Binary (entry number=33649)', 'CompSol Binary (entry number=33652)']",108.14,84.162,8,6
C1=CC=C(C=C1)CO,C1CCCC1,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-2.7,0.0,[-2.7046],['CompSol Binary (entry number=33655)'],108.14,70.135,8,5
C1=CC=C(C=C1)CO,CC,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",InChI=1/C2H6/c1-2/h1-2H3,-0.28,0.0,[-0.2835],['CompSol Binary (entry number=33658)'],108.14,30.07,8,2
C1=CC=C(C=C1)CO,C=C,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",InChI=1/C2H4/c1-2/h1-2H2,-0.23,0.0,[-0.2292],['CompSol Binary (entry number=33661)'],108.14,28.054,8,2
C1=CC=C(C=C1)CO,CCC1CCCCC1,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.14,0.0,"[-4.1411, -4.1406]","['CompSol Binary (entry number=33664)', 'CompSol Binary (entry number=33665)']",108.14,112.216,8,8
C1=CC=C(C=C1)CO,CCCCCCC,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.24,0.006,"[-3.239, -3.2365, -3.2509]","['CompSol Binary (entry number=33666)', 'CompSol Binary (entry number=33669)', 'CompSol Binary (entry number=33670)']",108.14,100.205,8,7
C1=CC=C(C=C1)CO,CCCCCC,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.66,0.016,"[-2.6661, -2.6789, -2.6353, -2.65]","['CompSol Binary (entry number=33672)', 'CompSol Binary (entry number=33675)', 'CompSol Binary (entry number=33676)', 'CompSol Binary (entry number=33677)']",108.14,86.178,8,6
C1=CC=C(C=C1)CO,S,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",InChI=1/H2S/h1H2,-1.35,0.0,[-1.3532],['CompSol Binary (entry number=33678)'],108.14,34.083,8,1
C1=CC=C(C=C1)CO,C,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",InChI=1/CH4/h1H4,0.87,0.0,[0.8741],['CompSol Binary (entry number=33679)'],108.14,16.043,8,1
C1=CC=C(C=C1)CO,CC1CCCC1,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",-3.01,0.0,[-3.0139],['CompSol Binary (entry number=33686)'],108.14,84.162,8,6
C1=CC=C(C=C1)CO,CCCCCCCCC,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.36,0.005,"[-4.362, -4.353]","['CompSol Binary (entry number=33692)', 'CompSol Binary (entry number=33693)']",108.14,128.259,8,9
C1=CC=C(C=C1)CO,CCCCC,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.06,0.044,"[-2.0086, -2.0223, -2.08, -2.1168]","['CompSol Binary (entry number=33702)', 'CompSol Binary (entry number=33703)', 'CompSol Binary (entry number=33704)', 'CompSol Binary (entry number=33705)']",108.14,72.151,8,5
C1=CC=C(C=C1)CO,CCC,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-0.84,0.068,"[-0.7733, -0.909]","['CompSol Binary (entry number=33708)', 'CompSol Binary (entry number=33709)']",108.14,44.097,8,3
C1=CC=C(C=C1)CO,O=S=O,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",InChI=1/O2S/c1-3-2,-2.8,0.0,[-2.8023],['CompSol Binary (entry number=33710)'],108.14,64.065,8,3
CCOC(=O)C1=CC=CC=C1,CCI,"InChI=1/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.99,0.0,[-3.993],['CompSol Binary (entry number=33794)'],150.177,155.966,11,3
CCOC(=O)C1=CC=CC=C1,CCN(CC)CC,"InChI=1/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.06,0.0,[-4.058],['CompSol Binary (entry number=33807)'],150.177,101.193,11,7
C1=CC=C(C=C1)C#N,CCCCCC=C,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.92,0.0,[-3.915],['CompSol Binary (entry number=33826)'],103.124,98.189,8,7
C1=CC=C(C=C1)C#N,CC(=C)C,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",-1.97,0.0,[-1.9706],['CompSol Binary (entry number=33845)'],103.124,56.108,8,4
C1=CC=C(C=C1)C#N,CCC(C)C,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,"InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",-2.21,0.005,"[-2.2135, -2.2041]","['CompSol Binary (entry number=33849)', 'CompSol Binary (entry number=33850)']",103.124,72.151,8,5
C1=CC=C(C=C1)C#N,C1CCCC1,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-3.0,0.0,[-3.0046],['CompSol Binary (entry number=33871)'],103.124,70.135,8,5
C1=CC=C(C=C1)Br,CC(C)C(C)C(C)C,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.64,0.0,[-4.6378],['CompSol Binary (entry number=33985)'],157.01,114.232,7,8
C1=CC=C(C=C1)Br,CC(C)CC(C)C,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.81,0.0,[-3.806],['CompSol Binary (entry number=33986)'],157.01,100.205,7,7
C1=CC=C(C=C1)Br,CC(C)CCC(C)C,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.53,0.0,[-4.5327],['CompSol Binary (entry number=33987)'],157.01,114.232,7,8
C1=CC=C(C=C1)Br,CCCC(C)C,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.41,0.0,[-3.4057],['CompSol Binary (entry number=34004)'],157.01,86.178,7,6
C1=CC=C(C=C1)Br,C1CCCCC1,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.07,0.0,[-4.0724],['CompSol Binary (entry number=34016)'],157.01,84.162,7,6
C1=CC=C(C=C1)Br,CCC1CCCCC1,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.2,0.0,[-5.1952],['CompSol Binary (entry number=34022)'],157.01,112.216,7,8
C1=CC=C(C=C1)Br,CCCCCCC,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.35,0.0,[-4.3527],['CompSol Binary (entry number=34030)'],157.01,100.205,7,7
C1=CC=C(C=C1)Br,CCCCCC,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.65,0.0,[-3.6519],['CompSol Binary (entry number=34037)'],157.01,86.178,7,6
C1=CC=C(C=C1)Br,CCCCCCCCC,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.75,0.0,[-5.7456],['CompSol Binary (entry number=34045)'],157.01,128.259,7,9
C1=CC=C(C=C1)Br,CCCCC,InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.95,0.0,[-2.9455],['CompSol Binary (entry number=34050)'],157.01,72.151,7,5
C(Cl)Br,C1=CC=CC=C1,InChI=1/CH2BrCl/c2-1-3/h1H2,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.74,0.003,"[-4.7378, -4.7326]","['CompSol Binary (entry number=34077)', 'CompSol Binary (entry number=34078)']",129.384,78.114,3,6
CCBr,CC(C)C(C)C(C)C,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-5.01,0.0,[-5.0069],['CompSol Binary (entry number=34087)'],108.966,114.232,3,8
CCBr,CC(C)CC(C)C,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.27,0.0,[-4.2694],['CompSol Binary (entry number=34088)'],108.966,100.205,3,7
CCBr,CC(C)CCC(C)C,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.97,0.0,[-4.9676],['CompSol Binary (entry number=34089)'],108.966,114.232,3,8
CCBr,CCCC(C)C,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.88,0.0,[-3.8812],['CompSol Binary (entry number=34092)'],108.966,86.178,3,6
CCBr,C1CCCCC1,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.31,0.0,[-4.3103],['CompSol Binary (entry number=34097)'],108.966,84.162,3,6
CCBr,CCC1CCCCC1,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.53,0.0,[-5.5276],['CompSol Binary (entry number=34098)'],108.966,112.216,3,8
CCBr,CCCCCCC,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.71,0.0,[-4.7051],['CompSol Binary (entry number=34100)'],108.966,100.205,3,7
CCBr,CCCCCC,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-4.08,0.0,[-4.0781],['CompSol Binary (entry number=34101)'],108.966,86.178,3,6
CCBr,CCCCCCCCC,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.96,0.0,[-5.9612],['CompSol Binary (entry number=34110)'],108.966,128.259,3,9
CCBr,CCCCC,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.45,0.0,[-3.4516],['CompSol Binary (entry number=34114)'],108.966,72.151,3,5
CCCC=O,CCOC(=O)C,"InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-4.49,0.0,[-4.4892],['CompSol Binary (entry number=34128)'],72.107,88.106,5,6
CCCC,Br,"InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",InChI=1/BrH/h1H,-1.23,0.0,[-1.2323],['CompSol Binary (entry number=34224)'],58.124,80.912,4,1
CCCC#N,C1COCCO1,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.03,0.0,[-5.0301],['CompSol Binary (entry number=34275)'],69.107,88.106,5,6
CCCC#N,CCCCCC=C,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.78,0.0,[-3.7812],['CompSol Binary (entry number=34277)'],69.107,98.189,5,7
CCCC#N,CCCCC=C,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.2,0.009,"[-3.1862, -3.205]","['CompSol Binary (entry number=34278)', 'CompSol Binary (entry number=34280)']",69.107,84.162,5,6
CCCC#N,CCCCCCC=C,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-4.42,0.0,[-4.4151],['CompSol Binary (entry number=34281)'],69.107,112.216,5,8
CCCC#N,CCCC=C,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",-2.56,0.0,[-2.561],['CompSol Binary (entry number=34282)'],69.107,70.135,5,5
CCCC#N,CC(C)C(C)C(C)C,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.14,0.038,"[-4.1006, -4.1771]","['CompSol Binary (entry number=34284)', 'CompSol Binary (entry number=34285)']",69.107,114.232,5,8
CCCC#N,CC(C)CC(C)C,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.41,0.033,"[-3.3788, -3.4453]","['CompSol Binary (entry number=34286)', 'CompSol Binary (entry number=34287)']",69.107,100.205,5,7
CCCC#N,CC(C)CCC(C)C,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.0,0.024,"[-4.0252, -3.9765]","['CompSol Binary (entry number=34288)', 'CompSol Binary (entry number=34289)']",69.107,114.232,5,8
CCCC#N,CCC(=O)C,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.62,0.0,[-4.6216],['CompSol Binary (entry number=34290)'],69.107,72.107,5,5
CCCC#N,CCCC(C)C,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.05,0.037,"[-3.0108, -3.0857]","['CompSol Binary (entry number=34291)', 'CompSol Binary (entry number=34292)']",69.107,86.178,5,6
CCCC#N,C1=CC=CC=C1,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.29,0.002,"[-4.2873, -4.2909]","['CompSol Binary (entry number=34296)', 'CompSol Binary (entry number=34298)']",69.107,78.114,5,6
CCCC#N,C1CCCCC1,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.45,0.142,"[-3.6373, -3.3092, -3.3188, -3.5451]","['CompSol Binary (entry number=34299)', 'CompSol Binary (entry number=34300)', 'CompSol Binary (entry number=34302)', 'CompSol Binary (entry number=34303)']",69.107,84.162,5,6
CCCC#N,C1CCCC1,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3",InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-2.86,0.0,[-2.8592],['CompSol Binary (entry number=34304)'],69.107,70.135,5,5
CCCC#N,CCO,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.1,0.0,[-4.1037],['CompSol Binary (entry number=34309)'],69.107,46.069,5,3
CCCC#N,CCC1=CC=CC=C1,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.6,0.0,[-5.5953],['CompSol Binary (entry number=34310)'],69.107,106.168,5,8
CCCC#N,CCC1CCCCC1,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.46,0.172,"[-4.6125, -4.22, -4.5498]","['CompSol Binary (entry number=34311)', 'CompSol Binary (entry number=34312)', 'CompSol Binary (entry number=34313)']",69.107,112.216,5,8
CCCC#N,CCCCCCC,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.69,0.149,"[-3.5598, -3.5232, -3.7903, -3.8737]","['CompSol Binary (entry number=34314)', 'CompSol Binary (entry number=34316)', 'CompSol Binary (entry number=34317)', 'CompSol Binary (entry number=34318)']",69.107,100.205,5,7
CCCC#N,CCCCCC,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.07,0.163,"[-3.2732, -2.9258, -2.8918, -3.1829]","['CompSol Binary (entry number=34319)', 'CompSol Binary (entry number=34320)', 'CompSol Binary (entry number=34322)', 'CompSol Binary (entry number=34323)']",69.107,86.178,5,6
CCCC#N,CC1=CC=CC=C1,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.01,0.032,"[-4.9769, -5.0405]","['CompSol Binary (entry number=34326)', 'CompSol Binary (entry number=34327)']",69.107,92.141,5,7
CCCC#N,CC1CCCCC1,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-3.63,0.0,[-3.6347],['CompSol Binary (entry number=34328)'],69.107,98.189,5,7
CCCC#N,C[N+](=O)[O-],"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.07,0.0,[-5.0748],['CompSol Binary (entry number=34329)'],69.107,61.04,5,4
CCCC#N,CCCCCCCCC,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.01,0.046,"[-4.9679, -5.0605]","['CompSol Binary (entry number=34330)', 'CompSol Binary (entry number=34331)']",69.107,128.259,5,9
CCCC#N,CCCCCCCC,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.33,0.145,"[-4.0895, -4.4657, -4.3804, -4.4019]","['CompSol Binary (entry number=34332)', 'CompSol Binary (entry number=34334)', 'CompSol Binary (entry number=34335)', 'CompSol Binary (entry number=34336)']",69.107,114.232,5,8
CCCC#N,CCCCC,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.48,0.166,"[-2.3026, -2.6218, -2.3327, -2.6723]","['CompSol Binary (entry number=34337)', 'CompSol Binary (entry number=34339)', 'CompSol Binary (entry number=34340)', 'CompSol Binary (entry number=34341)']",69.107,72.151,5,5
CCCC(=O)OCC,CC(C)C(C)C(C)C,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.61,0.0,[-4.6058],['CompSol Binary (entry number=34401)'],116.16,114.232,8,8
CCCC(=O)OCC,CC(C)CC(C)C,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.87,0.0,[-3.8677],['CompSol Binary (entry number=34402)'],116.16,100.205,8,7
CCCC(=O)OCC,CC(C)CCC(C)C,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.52,0.0,[-4.5187],['CompSol Binary (entry number=34403)'],116.16,114.232,8,8
CCCC(=O)OCC,CCCC(C)C,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.46,0.0,[-3.4601],['CompSol Binary (entry number=34414)'],116.16,86.178,8,6
CCCC(=O)OCC,C1CCCCC1,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.93,0.0,[-3.934],['CompSol Binary (entry number=34419)'],116.16,84.162,8,6
CCCC(=O)OCC,CCC1CCCCC1,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.04,0.0,[-5.0387],['CompSol Binary (entry number=34420)'],116.16,112.216,8,8
CCCC(=O)OCC,CCCCCCC,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.35,0.0,[-4.3506],['CompSol Binary (entry number=34424)'],116.16,100.205,8,7
CCCC(=O)OCC,CCCCCC,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.64,0.0,[-3.6424],['CompSol Binary (entry number=34429)'],116.16,86.178,8,6
CCCC(=O)OCC,CCCCCCCCC,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.57,0.0,[-5.5689],['CompSol Binary (entry number=34436)'],116.16,128.259,8,9
CCCC(=O)OCC,CCCCCCCC,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.94,0.0,[-4.9364],['CompSol Binary (entry number=34437)'],116.16,114.232,8,8
CCCC(=O)OCC,CCCCC,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.0,0.0,[-2.9999],['CompSol Binary (entry number=34438)'],116.16,72.151,8,5
C(=S)=S,CC(C)C(C)C(C)C,InChI=1/CS2/c2-1-3,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-5.06,0.066,"[-4.9947, -5.1276]","['CompSol Binary (entry number=34521)', 'CompSol Binary (entry number=34522)']",76.145,114.232,3,8
C(=S)=S,CC(C)CC(C)C,InChI=1/CS2/c2-1-3,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.19,0.022,"[-4.17, -4.215]","['CompSol Binary (entry number=34523)', 'CompSol Binary (entry number=34524)']",76.145,100.205,3,7
C(=S)=S,CC(C)CCC(C)C,InChI=1/CS2/c2-1-3,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.94,0.022,"[-4.9602, -4.9171]","['CompSol Binary (entry number=34525)', 'CompSol Binary (entry number=34526)']",76.145,114.232,3,8
C(=S)=S,CCCC(C)C,InChI=1/CS2/c2-1-3,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.82,0.022,"[-3.797, -3.841]","['CompSol Binary (entry number=34532)', 'CompSol Binary (entry number=34533)']",76.145,86.178,3,6
C(=S)=S,C1=CC=CC=C1,InChI=1/CS2/c2-1-3,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.51,0.0,[-4.5101],['CompSol Binary (entry number=34542)'],76.145,78.114,3,6
C(=S)=S,C1CCCCC1,InChI=1/CS2/c2-1-3,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.49,0.01,"[-4.4791, -4.4995]","['CompSol Binary (entry number=34548)', 'CompSol Binary (entry number=34549)']",76.145,84.162,3,6
C(=S)=S,C1CCCC1,InChI=1/CS2/c2-1-3,InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-3.84,0.0,[-3.8408],['CompSol Binary (entry number=34551)'],76.145,70.135,3,5
C(=S)=S,COCOC,InChI=1/CS2/c2-1-3,"InChI=1/C3H8O2/c1-4-3-5-2/h3H2,1-2H3",-3.28,0.0,[-3.2769],['CompSol Binary (entry number=34553)'],76.145,76.095,3,5
C(=S)=S,CCC1CCCCC1,InChI=1/CS2/c2-1-3,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.65,0.005,"[-5.6472, -5.6562]","['CompSol Binary (entry number=34561)', 'CompSol Binary (entry number=34562)']",76.145,112.216,3,8
C(=S)=S,CCCCCCC,InChI=1/CS2/c2-1-3,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.76,0.015,"[-4.7439, -4.7737]","['CompSol Binary (entry number=34563)', 'CompSol Binary (entry number=34564)']",76.145,100.205,3,7
C(=S)=S,C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,InChI=1/CS2/c2-1-3,"InChI=1/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23",-0.45,0.0,[-0.453],['CompSol Binary (entry number=34565)'],76.145,388.045,3,23
C(=S)=S,CCCCCC,InChI=1/CS2/c2-1-3,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-4.03,0.038,"[-4.0695, -3.9939]","['CompSol Binary (entry number=34566)', 'CompSol Binary (entry number=34567)']",76.145,86.178,3,6
C(=S)=S,CCCCCCCCC,InChI=1/CS2/c2-1-3,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-6.17,0.034,"[-6.1391, -6.2069]","['CompSol Binary (entry number=34579)', 'CompSol Binary (entry number=34580)']",76.145,128.259,3,9
C(=S)=S,CCCCC,InChI=1/CS2/c2-1-3,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.29,0.033,"[-3.255, -3.3207]","['CompSol Binary (entry number=34585)', 'CompSol Binary (entry number=34586)']",76.145,72.151,3,5
C(=S)=S,C(Cl)(Cl)(Cl)Cl,InChI=1/CS2/c2-1-3,"InChI=1/CCl4/c2-1(3,4)5",-4.52,0.011,"[-4.5027, -4.5248, -4.5252]","['CompSol Binary (entry number=34588)', 'CompSol Binary (entry number=34593)', 'CompSol Binary (entry number=34594)']",76.145,153.823,3,5
C(=S)=S,C(Cl)(Cl)Cl,InChI=1/CS2/c2-1-3,InChI=1/CHCl3/c2-1(3)4/h1H,-4.15,0.0,[-4.1543],['CompSol Binary (entry number=34603)'],76.145,119.378,3,4
C(=S)=S,O,InChI=1/CS2/c2-1-3,InChI=1/H2O/h1H2,-1.01,0.185,"[-0.7906, -0.9548, -1.3033, -1.0042]","['CompSol Binary (entry number=34604)', 'CompSol Binary (entry number=34605)', 'CompSol Binary (entry number=34609)', 'CompSol Binary (entry number=34610)']",76.145,18.015,3,1
C(=S)=S,[2H]O[2H],InChI=1/CS2/c2-1-3,InChI=1/H2O/h1H2/i/hD2/f/i1D2,-0.75,0.0,[-0.7451],['CompSol Binary (entry number=34613)'],76.145,20.027203556,3,1
COC(=O)OC,C(CCl)Cl,InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-4.73,0.009,"[-4.7352, -4.721, -4.7431]","['CompSol Binary (entry number=34677)', 'CompSol Binary (entry number=34678)', 'CompSol Binary (entry number=34679)']",90.078,98.96,6,4
COC(=O)OC,CC(C)(C)OC,InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3,"InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3",-3.52,0.023,"[-3.5298, -3.5512, -3.5224, -3.4862]","['CompSol Binary (entry number=34697)', 'CompSol Binary (entry number=34698)', 'CompSol Binary (entry number=34699)', 'CompSol Binary (entry number=34700)']",90.078,88.15,6,6
COC(=O)OC,C1=CC=CC=C1,InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.41,0.0,[-4.4121],['CompSol Binary (entry number=34734)'],90.078,78.114,6,6
COC(=O)OC,CCC1CO1,InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3,"InChI=1/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3",-4.11,0.022,"[-4.072, -4.1066, -4.1118, -4.134]","['CompSol Binary (entry number=34751)', 'CompSol Binary (entry number=34752)', 'CompSol Binary (entry number=34753)', 'CompSol Binary (entry number=34754)']",90.078,72.107,6,5
C(=O)(Cl)Cl,B(Cl)(Cl)Cl,InChI=1/CCl2O/c2-1(3)4,InChI=1/BCl3/c2-1(3)4,-3.09,0.0,[-3.0871],['CompSol Binary (entry number=34793)'],98.916,117.171,4,4
C1CCC(CC1)Cl,CCI,"InChI=1/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.19,0.0,[-4.1864],['CompSol Binary (entry number=35144)'],118.607,155.966,7,3
C1CCC(CC1)Cl,CCN(CC)CC,"InChI=1/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.29,0.0,[-4.2917],['CompSol Binary (entry number=35148)'],118.607,101.193,7,7
C1CCC2CCCCC2C1,C=CC=C,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-2.17,0.0,[-2.1715],['CompSol Binary (entry number=35281)'],138.254,54.092,10,4
C1CCC2CCCCC2C1,CC=C,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.43,0.0,[-1.4324],['CompSol Binary (entry number=35283)'],138.254,42.081,10,3
C1CCC2CCCCC2C1,CC#C,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C3H4/c1-3-2/h1H,2H3",-1.49,0.0,[-1.4897],['CompSol Binary (entry number=35285)'],138.254,40.065,10,3
C1CCC2CCCCC2C1,CC(C)C,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-2.0,0.0,[-2.001],['CompSol Binary (entry number=35287)'],138.254,58.124,10,4
C1CCC2CCCCC2C1,CCCC,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.25,0.0,[-2.2462],['CompSol Binary (entry number=35291)'],138.254,58.124,10,4
C1CCC2CCCCC2C1,C(=O)=O,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2",InChI=1/CO2/c2-1-3,-0.22,0.0,[-0.2152],['CompSol Binary (entry number=35293)'],138.254,44.009,10,3
C1CCC2CCCCC2C1,CC,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2",InChI=1/C2H6/c1-2/h1-2H3,-0.75,0.0,[-0.7488],['CompSol Binary (entry number=35301)'],138.254,30.07,10,2
C1CCC2CCCCC2C1,C=C,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2",InChI=1/C2H4/c1-2/h1-2H2,-0.46,0.0,[-0.4647],['CompSol Binary (entry number=35303)'],138.254,28.054,10,2
C1CCC2CCCCC2C1,S,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2",InChI=1/H2S/h1H2,-0.99,0.0,[-0.989],['CompSol Binary (entry number=35309)'],138.254,34.083,10,1
C1CCC2CCCCC2C1,C,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2",InChI=1/CH4/h1H4,0.47,0.0,[0.4671],['CompSol Binary (entry number=35311)'],138.254,16.043,10,1
C1CCC2CCCCC2C1,CCC,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.52,0.0,[-1.523],['CompSol Binary (entry number=35320)'],138.254,44.097,10,3
C1CCC2CCCCC2C1,O=S=O,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2",InChI=1/O2S/c1-3-2,-1.26,0.0,[-1.2619],['CompSol Binary (entry number=35322)'],138.254,64.065,10,3
COC(=O)CC#N,C(=O)=O,"InChI=1/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3",InChI=1/CO2/c2-1-3,-0.67,0.0,[-0.6742],['CompSol Binary (entry number=35381)'],99.089,44.009,7,3
COC(=O)CC#N,S,"InChI=1/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3",InChI=1/H2S/h1H2,-1.35,0.0,[-1.3506],['CompSol Binary (entry number=35387)'],99.089,34.083,7,1
COC(=O)CC#N,O=S=O,"InChI=1/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3",InChI=1/O2S/c1-3-2,-2.82,0.0,[-2.8159],['CompSol Binary (entry number=35393)'],99.089,64.065,7,3
C1CCCCC1,CCC=C,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-2.47,0.0,[-2.4655],['CompSol Binary (entry number=35543)'],84.162,56.108,6,4
C1CCCCC1,CN1CCCC1=O,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",-5.73,0.0,[-5.7339],['CompSol Binary (entry number=35564)'],84.162,99.133,6,7
C1CCCCC1,CC(C)C(C)C(C)C,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-5.1,0.009,"[-5.1135, -5.0948]","['CompSol Binary (entry number=35609)', 'CompSol Binary (entry number=35610)']",84.162,114.232,6,8
C1CCCCC1,CC(C)CC(C)C,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.32,0.003,"[-4.3215, -4.315]","['CompSol Binary (entry number=35618)', 'CompSol Binary (entry number=35619)']",84.162,100.205,6,7
C1CCCCC1,CC(=O)CC(=O)C,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",-4.89,0.0,[-4.8855],['CompSol Binary (entry number=35620)'],84.162,100.117,6,7
C1CCCCC1,CC(C)CCC(C)C,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-5.02,0.015,"[-5.009, -5.0394]","['CompSol Binary (entry number=35622)', 'CompSol Binary (entry number=35623)']",84.162,114.232,6,8
C1CCCCC1,CC(C)(C)Cl,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.64,0.0,[-3.6379],['CompSol Binary (entry number=35644)'],84.162,92.569,6,5
C1CCCCC1,CCOC(C)(C)C,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",-4.12,0.0,[-4.1185],['CompSol Binary (entry number=35661)'],84.162,102.177,6,7
C1CCCCC1,CC(C)CO,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-3.98,0.0,[-3.9787],['CompSol Binary (entry number=35681)'],84.162,74.123,6,5
C1CCCCC1,CCCC(C)C,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.86,0.003,"[-3.8596, -3.8661]","['CompSol Binary (entry number=35697)', 'CompSol Binary (entry number=35698)']",84.162,86.178,6,6
C1CCCCC1,C(Cl)Br,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,InChI=1/CH2BrCl/c2-1-3/h1H2,-3.69,0.0,[-3.6943],['CompSol Binary (entry number=35819)'],84.162,129.384,6,3
C1CCCCC1,C(=O)=O,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,InChI=1/CO2/c2-1-3,-0.32,0.0,[-0.3185],['CompSol Binary (entry number=35821)'],84.162,44.009,6,3
C1CCCCC1,COC(=O)OC,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3,-3.6,0.0,[-3.5953],['CompSol Binary (entry number=35833)'],84.162,90.078,6,6
C1CCCCC1,C1CCC(CC1)N,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",-5.47,0.028,"[-5.5082, -5.4876, -5.4508, -5.438]","['CompSol Binary (entry number=35848)', 'CompSol Binary (entry number=35849)', 'CompSol Binary (entry number=35850)', 'CompSol Binary (entry number=35851)']",84.162,99.177,6,7
C1CCCCC1,CCC1CCCCC1,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.59,0.005,"[-5.5976, -5.587]","['CompSol Binary (entry number=35929)', 'CompSol Binary (entry number=35930)']",84.162,112.216,6,8
C1CCCCC1,CCCCCCC,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.83,0.02,"[-4.8333, -4.8257, -4.8219, -4.8504, -4.8514, -4.8494, -4.8473, -4.8375, -4.8258, -4.833, -4.8258, -4.8188, -4.7839, -4.8038, -4.7914]","['CompSol Binary (entry number=35947)', 'CompSol Binary (entry number=35948)', 'CompSol Binary (entry number=35949)', 'CompSol Binary (entry number=35950)', 'CompSol Binary (entry number=35951)', 'CompSol Binary (entry number=35952)', 'CompSol Binary (entry number=35953)', 'CompSol Binary (entry number=35954)', 'CompSol Binary (entry number=35955)', 'CompSol Binary (entry number=35956)', 'CompSol Binary (entry number=35957)', 'CompSol Binary (entry number=35958)', 'CompSol Binary (entry number=35959)', 'CompSol Binary (entry number=35998)', 'CompSol Binary (entry number=35999)']",84.162,100.205,6,7
C1CCCCC1,C1CCCNCC1,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2",-5.66,0.0,[-5.6629],['CompSol Binary (entry number=36000)'],84.162,99.177,6,7
C1CCCCC1,CCCCCC,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-4.06,0.001,"[-4.064, -4.066]","['CompSol Binary (entry number=36028)', 'CompSol Binary (entry number=36029)']",84.162,86.178,6,6
C1CCCCC1,CC(=O)N(C)C,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,-4.97,0.0,[-4.9655],['CompSol Binary (entry number=36139)'],84.162,87.122,6,6
C1CCCCC1,N#N,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,InChI=1/N2/c1-2,1.05,0.005,"[1.0489, 1.0496, 1.0487, 1.0395, 1.0403]","['CompSol Binary (entry number=36155)', 'CompSol Binary (entry number=36156)', 'CompSol Binary (entry number=36167)', 'CompSol Binary (entry number=36170)', 'CompSol Binary (entry number=36171)']",84.162,28.014,6,2
C1CCCCC1,CNC1CCCCC1,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3",-6.05,0.015,"[-6.0677, -6.038]","['CompSol Binary (entry number=36176)', 'CompSol Binary (entry number=36177)']",84.162,113.204,6,8
C1CCCCC1,CNC=O,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H",-3.86,0.0,[-3.8595],['CompSol Binary (entry number=36185)'],84.162,59.068,6,4
C1CCCCC1,CCCCCCCCC,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-6.23,0.03,"[-6.2605, -6.2009]","['CompSol Binary (entry number=36186)', 'CompSol Binary (entry number=36187)']",84.162,128.259,6,9
C1CCCCC1,O=O,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,InChI=1/O2/c1-2,0.75,0.001,"[0.753, 0.7542]","['CompSol Binary (entry number=36204)', 'CompSol Binary (entry number=36205)']",84.162,31.998,6,2
C1CCCCC1,C1CCNC1,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,"InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",-4.19,0.0,[-4.1913],['CompSol Binary (entry number=36226)'],84.162,71.123,6,5
C1CCCCC1,O=S=O,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,InChI=1/O2S/c1-3-2,-1.23,0.0,[-1.2277],['CompSol Binary (entry number=36227)'],84.162,64.065,6,3
C1CCCCC1,[2H]O[2H],InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,InChI=1/H2O/h1H2/i/hD2/f/i1D2,-0.54,0.034,"[-0.5023, -0.5705]","['CompSol Binary (entry number=36303)', 'CompSol Binary (entry number=36304)']",84.162,20.027203556,6,1
C1CCC(CC1)O,CC(C)C,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-1.55,0.0,[-1.5522],['CompSol Binary (entry number=36318)'],100.161,58.124,7,4
C1CCC(CC1)O,C1=CC=CC=C1,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.85,0.0,[-3.8489],['CompSol Binary (entry number=36324)'],100.161,78.114,7,6
C1CCC(CC1)O,CCCC,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.8,0.0,[-1.7994],['CompSol Binary (entry number=36331)'],100.161,58.124,7,4
C1CCC(CC1)O,C1CCCCC1,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.69,0.0,[-3.6897],['CompSol Binary (entry number=36344)'],100.161,84.162,7,6
C1CCC(CC1)O,C1CCCC1,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-3.02,0.0,[-3.0237],['CompSol Binary (entry number=36371)'],100.161,70.135,7,5
C1CCC(CC1)O,CCCCCC,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.1,0.004,"[-3.1044, -3.0967]","['CompSol Binary (entry number=36375)', 'CompSol Binary (entry number=36376)']",100.161,86.178,7,6
C1CCC(CC1)O,CC1CCCC1,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",-3.44,0.004,"[-3.4479, -3.4402]","['CompSol Binary (entry number=36378)', 'CompSol Binary (entry number=36379)']",100.161,84.162,7,6
C1CCC(CC1)O,CCCCC,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.46,0.0,[-2.4555],['CompSol Binary (entry number=36383)'],100.161,72.151,7,5
C1CCC(CC1)O,CCC,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.1,0.0,[-1.0971],['CompSol Binary (entry number=36386)'],100.161,44.097,7,3
C1CCC=CC1,C1=CC=CC=C1,"InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.37,0.005,"[-4.3679, -4.3708, -4.3806]","['CompSol Binary (entry number=36605)', 'CompSol Binary (entry number=36606)', 'CompSol Binary (entry number=36607)']",82.146,78.114,6,6
C1CCC(CC1)C2=CC=CC=C2,C1CC=CC=C1,"InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2","InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2",-4.19,0.0,[-4.1925],['CompSol Binary (entry number=36703)'],160.26,80.13,12,6
C1CCC(CC1)C2=CC=CC=C2,C1C=CCC=C1,"InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2","InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2",-4.49,0.0,[-4.4882],['CompSol Binary (entry number=36704)'],160.26,80.13,12,6
C1CCC(CC1)C2=CC=CC=C2,CCCCCC=C,"InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-4.31,0.0,[-4.3068],['CompSol Binary (entry number=36705)'],160.26,98.189,12,7
C1CCC(CC1)C2=CC=CC=C2,CCCCCC#C,"InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2","InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3",-4.56,0.0,[-4.5564],['CompSol Binary (entry number=36706)'],160.26,96.173,12,7
C1CCC(CC1)C2=CC=CC=C2,CCCCC=C,"InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.63,0.0,[-3.6306],['CompSol Binary (entry number=36707)'],160.26,84.162,12,6
C1CCC(CC1)C2=CC=CC=C2,CCCCC#C,"InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2","InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",-3.88,0.0,[-3.879],['CompSol Binary (entry number=36708)'],160.26,82.146,12,6
C1CCC(CC1)C2=CC=CC=C2,C1=CC=CC=C1,"InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.19,0.0,[-4.194],['CompSol Binary (entry number=36709)'],160.26,78.114,12,6
C1CCC(CC1)C2=CC=CC=C2,C1CCCCC1,"InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.03,0.0,[-4.0336],['CompSol Binary (entry number=36710)'],160.26,84.162,12,6
C1CCC(CC1)C2=CC=CC=C2,C1CCC=CC1,"InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2","InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",-4.19,0.0,[-4.1893],['CompSol Binary (entry number=36711)'],160.26,82.146,12,6
C1CCC(CC1)C2=CC=CC=C2,CCCCCCC,"InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.33,0.0,[-4.3296],['CompSol Binary (entry number=36712)'],160.26,100.205,12,7
C1CCC(CC1)C2=CC=CC=C2,CCCCCC,"InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.62,0.0,[-3.6172],['CompSol Binary (entry number=36713)'],160.26,86.178,12,6
C1CCCC1,C(=S)=S,InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,InChI=1/CS2/c2-1-3,-3.57,0.013,"[-3.5532, -3.5665, -3.5799, -3.5858]","['CompSol Binary (entry number=36766)', 'CompSol Binary (entry number=36767)', 'CompSol Binary (entry number=36768)', 'CompSol Binary (entry number=36769)']",70.135,76.145,5,3
C1CCCC1,C(=C(Cl)Cl)(Cl)Cl,InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,InChI=1/C2Cl4/c3-1(4)2(5)6,-5.37,0.002,"[-5.3709, -5.3757]","['CompSol Binary (entry number=36784)', 'CompSol Binary (entry number=36785)']",70.135,165.834,5,6
C1CCCC1,C(Cl)(Cl)(Cl)Cl,InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,"InChI=1/CCl4/c2-1(3,4)5",-4.4,0.006,"[-4.4055, -4.3953, -4.4033, -4.3891, -4.4047]","['CompSol Binary (entry number=36786)', 'CompSol Binary (entry number=36787)', 'CompSol Binary (entry number=36788)', 'CompSol Binary (entry number=36789)', 'CompSol Binary (entry number=36790)']",70.135,153.823,5,5
C1CCCC1,C(Cl)(Cl)Cl,InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,InChI=1/CHCl3/c2-1(3)4/h1H,-3.87,0.015,"[-3.888, -3.8576]","['CompSol Binary (entry number=36798)', 'CompSol Binary (entry number=36799)']",70.135,119.378,5,4
C1CCC(=O)C1,FS(F)(F)(F)(F)F,InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,"InChI=1/F6S/c1-7(2,3,4,5)6",0.49,0.0,[0.4895],['CompSol Binary (entry number=36814)'],84.118,146.055,6,7
C1CCC(=O)C1,C(=O)=O,InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,InChI=1/CO2/c2-1-3,-0.89,0.0,[-0.892],['CompSol Binary (entry number=36830)'],84.118,44.009,6,3
C1CCC(=O)C1,[2H][2H],InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,InChI=1/H2/h1H/i1+1D,1.7,0.0,[1.6981],['CompSol Binary (entry number=36836)'],84.118,4.028203556,6,0
C1CCC(=O)C1,CC,InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,InChI=1/C2H6/c1-2/h1-2H3,-0.54,0.0,[-0.5361],['CompSol Binary (entry number=36841)'],84.118,30.07,6,2
C1CCC(=O)C1,C=C,InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,InChI=1/C2H4/c1-2/h1-2H2,-0.6,0.0,[-0.5991],['CompSol Binary (entry number=36846)'],84.118,28.054,6,2
C1CCC(=O)C1,[HH],InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,InChI=1/H2/h1H,1.72,0.0,[1.7217],['CompSol Binary (entry number=36857)'],84.118,2.016,6,0
C1CCC(=O)C1,C,InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,InChI=1/CH4/h1H4,0.54,0.0,[0.544],['CompSol Binary (entry number=36867)'],84.118,16.043,6,1
C1CCC(=O)C1,N#N,InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,InChI=1/N2/c1-2,1.41,0.0,[1.4117],['CompSol Binary (entry number=36877)'],84.118,28.014,6,2
C1CCC(=O)C1,O=O,InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,InChI=1/O2/c1-2,1.1,0.0,[1.1046],['CompSol Binary (entry number=36882)'],84.118,31.998,6,2
C1CCC(=O)C1,C(F)(F)(F)F,InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,"InChI=1/CF4/c2-1(3,4)5",1.36,0.0,[1.3606],['CompSol Binary (entry number=36888)'],84.118,88.003,6,5
CCCCCCCCCC,Br,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",InChI=1/BrH/h1H,-1.09,0.0,[-1.0901],['CompSol Binary (entry number=37100)'],142.286,80.912,10,1
C(C(=O)O)(Cl)Cl,CC(=C)C=C,"InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.77,0.0,[-2.7738],['CompSol Binary (entry number=37470)'],128.942,68.119,6,5
C(C(=O)O)(Cl)Cl,CC=C(C)C,"InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.63,0.0,[-2.6322],['CompSol Binary (entry number=37471)'],128.942,70.135,6,5
C(C(=O)O)(Cl)Cl,C1=CC=CC=C1,"InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.09,0.0,[-4.0887],['CompSol Binary (entry number=37472)'],128.942,78.114,6,6
C(C(=O)O)(Cl)Cl,C1CCCCC1,"InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.29,0.0,[-3.2899],['CompSol Binary (entry number=37485)'],128.942,84.162,6,6
C(C(=O)O)(Cl)Cl,CCCCCCC,"InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.36,0.0,[-3.3587],['CompSol Binary (entry number=37486)'],128.942,100.205,6,7
C(C(=O)O)(Cl)Cl,CCCCCC,"InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.74,0.0,[-2.7387],['CompSol Binary (entry number=37487)'],128.942,86.178,6,6
C(C(=O)O)(Cl)Cl,CCCCC,"InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.12,0.0,[-2.1167],['CompSol Binary (entry number=37488)'],128.942,72.151,6,5
C(Cl)Cl,C=CC=C,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-2.83,0.01,"[-2.8154, -2.8334, -2.838]","['CompSol Binary (entry number=37566)', 'CompSol Binary (entry number=37567)', 'CompSol Binary (entry number=37568)']",84.933,54.092,3,4
C(Cl)Cl,CCI,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.12,0.0,[-4.1234],['CompSol Binary (entry number=37631)'],84.933,155.966,3,3
C(Cl)Cl,CI,InChI=1/CH2Cl2/c2-1-3/h1H2,InChI=1/CH3I/c1-2/h1H3,-3.83,0.009,"[-3.8467, -3.8422, -3.8314, -3.8263, -3.8223]","['CompSol Binary (entry number=37632)', 'CompSol Binary (entry number=37633)', 'CompSol Binary (entry number=37634)', 'CompSol Binary (entry number=37635)', 'CompSol Binary (entry number=37636)']",84.933,141.939,3,2
C(Cl)Cl,CCN(CC)CC,InChI=1/CH2Cl2/c2-1-3/h1H2,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.98,0.0,[-4.9803],['CompSol Binary (entry number=37643)'],84.933,101.193,3,7
C1CC(=O)OC1,C1COCCO1,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.07,0.015,"[-5.0843, -5.0546]","['CompSol Binary (entry number=37723)', 'CompSol Binary (entry number=37724)']",86.09,88.106,6,6
C1CC(=O)OC1,CCCCCC=C,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-3.0,0.0,[-3.0036],['CompSol Binary (entry number=37725)'],86.09,98.189,6,7
C1CC(=O)OC1,CCCCC=C,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-2.49,0.0,[-2.4865],['CompSol Binary (entry number=37732)'],86.09,84.162,6,6
C1CC(=O)OC1,CCCCCCC=C,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-3.53,0.0,[-3.531],['CompSol Binary (entry number=37736)'],86.09,112.216,6,8
C1CC(=O)OC1,CCCC=C,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",-1.95,0.0,[-1.949],['CompSol Binary (entry number=37745)'],86.09,70.135,6,5
C1CC(=O)OC1,CC(C)C(C)C(C)C,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.01,0.024,"[-2.9888, -3.037]","['CompSol Binary (entry number=37758)', 'CompSol Binary (entry number=37759)']",86.09,114.232,6,8
C1CC(=O)OC1,CC(C)CC(C)C,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.36,0.004,"[-2.3555, -2.3632]","['CompSol Binary (entry number=37760)', 'CompSol Binary (entry number=37761)']",86.09,100.205,6,7
C1CC(=O)OC1,CC(C)CCC(C)C,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-2.85,0.011,"[-2.8585, -2.8355]","['CompSol Binary (entry number=37762)', 'CompSol Binary (entry number=37763)']",86.09,114.232,6,8
C1CC(=O)OC1,CCC(=O)C,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.47,0.004,"[-4.4653, -4.4724]","['CompSol Binary (entry number=37768)', 'CompSol Binary (entry number=37771)']",86.09,72.107,6,5
C1CC(=O)OC1,CCCC(C)C,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.1,0.014,"[-2.0904, -2.1183]","['CompSol Binary (entry number=37784)', 'CompSol Binary (entry number=37785)']",86.09,86.178,6,6
C1CC(=O)OC1,C1=CC=CC=C1,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.16,0.0,[-4.1646],['CompSol Binary (entry number=37805)'],86.09,78.114,6,6
C1CC(=O)OC1,C1CCCCC1,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.81,0.046,"[-2.8292, -2.742, -2.8476]","['CompSol Binary (entry number=37817)', 'CompSol Binary (entry number=37821)', 'CompSol Binary (entry number=37825)']",86.09,84.162,6,6
C1CC(=O)OC1,CCO,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.44,0.145,"[-4.2907, -4.5817]","['CompSol Binary (entry number=37837)', 'CompSol Binary (entry number=37838)']",86.09,46.069,6,3
C1CC(=O)OC1,CCC1CCCCC1,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.62,0.001,"[-3.6219, -3.6205]","['CompSol Binary (entry number=37840)', 'CompSol Binary (entry number=37841)']",86.09,112.216,6,8
C1CC(=O)OC1,CCCCCCC,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.72,0.043,"[-2.7493, -2.6568, -2.7454]","['CompSol Binary (entry number=37842)', 'CompSol Binary (entry number=37843)', 'CompSol Binary (entry number=37850)']",86.09,100.205,6,7
C1CC(=O)OC1,CCCCCC,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.22,0.064,"[-2.2591, -2.2623, -2.1259]","['CompSol Binary (entry number=37851)', 'CompSol Binary (entry number=37852)', 'CompSol Binary (entry number=37853)']",86.09,86.178,6,6
C1CC(=O)OC1,CC1=CC=CC=C1,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.72,0.06,"[-4.8058, -4.6634, -4.7017]","['CompSol Binary (entry number=37865)', 'CompSol Binary (entry number=37866)', 'CompSol Binary (entry number=37872)']",86.09,92.141,6,7
C1CC(=O)OC1,CC1CCCCC1,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-3.0,0.0,[-3.0049],['CompSol Binary (entry number=37873)'],86.09,98.189,6,7
C1CC(=O)OC1,C[N+](=O)[O-],InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.44,0.016,"[-5.4246, -5.4557]","['CompSol Binary (entry number=37877)', 'CompSol Binary (entry number=37878)']",86.09,61.04,6,4
C1CC(=O)OC1,CCCCCCCCC,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-3.71,0.003,"[-3.7113, -3.706]","['CompSol Binary (entry number=37879)', 'CompSol Binary (entry number=37880)']",86.09,128.259,6,9
C1CC(=O)OC1,CCCCCCCC,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.22,0.052,"[-3.3124, -3.2287, -3.2161, -3.1819, -3.1615]","['CompSol Binary (entry number=37881)', 'CompSol Binary (entry number=37882)', 'CompSol Binary (entry number=37883)', 'CompSol Binary (entry number=37884)', 'CompSol Binary (entry number=37891)']",86.09,114.232,6,8
C1CC(=O)OC1,CCCCC,InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-1.72,0.078,"[-1.7905, -1.7654, -1.6136]","['CompSol Binary (entry number=37895)', 'CompSol Binary (entry number=37897)', 'CompSol Binary (entry number=37898)']",86.09,72.151,6,5
C(I)I,C1COCCO1,InChI=1/CH2I2/c2-1-3/h1H2,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.89,0.0,[-4.8878],['CompSol Binary (entry number=37911)'],267.835,88.106,3,6
C(I)I,CC(C)C(C)C(C)C,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-2.94,0.0,[-2.9449],['CompSol Binary (entry number=37912)'],267.835,114.232,3,8
C(I)I,CC(C)CC(C)C,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.14,0.0,[-2.1415],['CompSol Binary (entry number=37913)'],267.835,100.205,3,7
C(I)I,CC(C)CCC(C)C,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-2.71,0.0,[-2.7098],['CompSol Binary (entry number=37914)'],267.835,114.232,3,8
C(I)I,CCC(=O)C,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.83,0.0,[-3.8259],['CompSol Binary (entry number=37915)'],267.835,72.107,3,5
C(I)I,CCCC(C)C,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-1.94,0.0,[-1.942],['CompSol Binary (entry number=37916)'],267.835,86.178,3,6
C(I)I,C1CCCCC1,InChI=1/CH2I2/c2-1-3/h1H2,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.06,0.0,[-3.0557],['CompSol Binary (entry number=37917)'],267.835,84.162,3,6
C(I)I,CCO,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-2.83,0.0,[-2.8316],['CompSol Binary (entry number=37918)'],267.835,46.069,3,3
C(I)I,CCC1CCCCC1,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.85,0.0,[-3.8492],['CompSol Binary (entry number=37919)'],267.835,112.216,3,8
C(I)I,CCCCCCC,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.72,0.0,[-2.719],['CompSol Binary (entry number=37920)'],267.835,100.205,3,7
C(I)I,CCCCCC,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.2,0.0,[-2.1977],['CompSol Binary (entry number=37921)'],267.835,86.178,3,6
C(I)I,CC1=CC=CC=C1,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.53,0.0,[-4.5278],['CompSol Binary (entry number=37922)'],267.835,92.141,3,7
C(I)I,C[N+](=O)[O-],InChI=1/CH2I2/c2-1-3/h1H2,InChI=1/CH3NO2/c1-2(3)4/h1H3,-3.76,0.0,[-3.7569],['CompSol Binary (entry number=37923)'],267.835,61.04,3,4
C(I)I,CCCCCCCCC,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-3.73,0.0,[-3.7315],['CompSol Binary (entry number=37924)'],267.835,128.259,3,9
C(I)I,CCCCCCCC,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.3,0.054,"[-3.2468, -3.354]","['CompSol Binary (entry number=37925)', 'CompSol Binary (entry number=37926)']",267.835,114.232,3,8
C(I)I,CCCCC,InChI=1/CH2I2/c2-1-3/h1H2,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-1.67,0.0,[-1.6695],['CompSol Binary (entry number=37927)'],267.835,72.151,3,5
COCOC,C(Cl)(Cl)Cl,"InChI=1/C3H8O2/c1-4-3-5-2/h3H2,1-2H3",InChI=1/CHCl3/c2-1(3)4/h1H,-4.27,0.0,[-4.2665],['CompSol Binary (entry number=37951)'],76.095,119.378,5,4
CCCCCCCCCCCC,FS(F)(F)(F)(F)F,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/F6S/c1-7(2,3,4,5)6",0.06,0.0,[0.0601],['CompSol Binary (entry number=38136)'],170.34,146.055,12,7
CCCCCCCCCCCC,CC(C)C(C)C(C)C,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.74,0.0,[-4.7387],['CompSol Binary (entry number=38146)'],170.34,114.232,12,8
CCCCCCCCCCCC,CC(C)CC(C)C,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.94,0.0,[-3.9413],['CompSol Binary (entry number=38149)'],170.34,100.205,12,7
CCCCCCCCCCCC,CC(C)CCC(C)C,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.63,0.0,[-4.6278],['CompSol Binary (entry number=38150)'],170.34,114.232,12,8
CCCCCCCCCCCC,CCCC(C)C,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.52,0.0,[-3.5177],['CompSol Binary (entry number=38155)'],170.34,86.178,12,6
CCCCCCCCCCCC,C1=CC=CC=C1,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.85,0.001,"[-3.8536, -3.8532, -3.8523]","['CompSol Binary (entry number=38181)', 'CompSol Binary (entry number=38182)', 'CompSol Binary (entry number=38183)']",170.34,78.114,12,6
CCCCCCCCCCCC,CCCC,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.32,0.032,"[-2.3472, -2.2839]","['CompSol Binary (entry number=38185)', 'CompSol Binary (entry number=38186)']",170.34,58.124,12,4
CCCCCCCCCCCC,C1CCCCC1,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.03,0.007,"[-4.0372, -4.0365, -4.0212]","['CompSol Binary (entry number=38195)', 'CompSol Binary (entry number=38196)', 'CompSol Binary (entry number=38197)']",170.34,84.162,12,6
CCCCCCCCCCCC,C1CCCC1,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-3.37,0.001,"[-3.3688, -3.3682, -3.3668]","['CompSol Binary (entry number=38201)', 'CompSol Binary (entry number=38202)', 'CompSol Binary (entry number=38203)']",170.34,70.135,12,5
CCCCCCCCCCCC,CC,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",InChI=1/C2H6/c1-2/h1-2H3,-0.84,0.0,[-0.8418],['CompSol Binary (entry number=38215)'],170.34,30.07,12,2
CCCCCCCCCCCC,CCC1CCCCC1,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.21,0.0,[-5.2063],['CompSol Binary (entry number=38218)'],170.34,112.216,12,8
CCCCCCCCCCCC,CCCCCCC,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.43,0.003,"[-4.4263, -4.4252, -4.4246, -4.4322]","['CompSol Binary (entry number=38223)', 'CompSol Binary (entry number=38224)', 'CompSol Binary (entry number=38225)', 'CompSol Binary (entry number=38226)']",170.34,100.205,12,7
CCCCCCCCCCCC,CCCCCC,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.73,0.003,"[-3.7316, -3.7304, -3.7238]","['CompSol Binary (entry number=38229)', 'CompSol Binary (entry number=38230)', 'CompSol Binary (entry number=38231)']",170.34,86.178,12,6
CCCCCCCCCCCC,C,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",InChI=1/CH4/h1H4,0.32,0.0,[0.3159],['CompSol Binary (entry number=38243)'],170.34,16.043,12,1
CCCCCCCCCCCC,N#N,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",InChI=1/N2/c1-2,1.16,0.0,[1.1636],['CompSol Binary (entry number=38247)'],170.34,28.014,12,2
CCCCCCCCCCCC,CCCCCCCCC,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.79,0.0,[-5.7938],['CompSol Binary (entry number=38251)'],170.34,128.259,12,9
CCCCCCCCCCCC,CCCCCCCC,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.11,0.0,[-5.1116],['CompSol Binary (entry number=38255)'],170.34,114.232,12,8
CCCCCCCCCCCC,O=O,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",InChI=1/O2/c1-2,0.83,0.0,[0.8294],['CompSol Binary (entry number=38257)'],170.34,31.998,12,2
CCCCCCCCCCCC,CCCCC,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.05,0.017,"[-3.041, -3.0398, -3.0801, -3.0415]","['CompSol Binary (entry number=38261)', 'CompSol Binary (entry number=38262)', 'CompSol Binary (entry number=38265)', 'CompSol Binary (entry number=38266)']",170.34,72.151,12,5
CCCCCCCCCCCC,CCC,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.54,0.008,"[-1.5337, -1.5503]","['CompSol Binary (entry number=38272)', 'CompSol Binary (entry number=38275)']",170.34,44.097,12,3
CCCCCCCCCCCC,C(F)(F)(F)F,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","InChI=1/CF4/c2-1(3,4)5",0.97,0.0,[0.9736],['CompSol Binary (entry number=38277)'],170.34,88.003,12,5
CCCCCCCCCCCC,O,"InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",InChI=1/H2O/h1H2,-0.44,0.0,[-0.4409],['CompSol Binary (entry number=38280)'],170.34,18.015,12,1
CCN,[HH],"InChI=1/C2H7N/c1-2-3/h2-3H2,1H3",InChI=1/H2/h1H,1.24,0.0,[1.2408],['CompSol Binary (entry number=38867)'],45.085,2.016,3,0
CCO,C1=CC=C(C=C1)CCl,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2",-6.22,0.0,[-6.223],['CompSol Binary (entry number=38920)'],46.069,126.586,3,8
CCO,CCOCC,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",-3.26,0.069,"[-3.1919, -3.1994, -3.2148, -3.2306, -3.2476, -3.2653, -3.3516, -3.395]","['CompSol Binary (entry number=38954)', 'CompSol Binary (entry number=38955)', 'CompSol Binary (entry number=38956)', 'CompSol Binary (entry number=38957)', 'CompSol Binary (entry number=38958)', 'CompSol Binary (entry number=38959)', 'CompSol Binary (entry number=38960)', 'CompSol Binary (entry number=38961)']",46.069,74.123,3,5
CCO,C1CCC2=CC=CC=C2C1,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",-6.29,0.0,[-6.2876],['CompSol Binary (entry number=38967)'],46.069,132.206,3,10
CCO,C(CCl)Cl,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-4.03,0.0,[-4.025],['CompSol Binary (entry number=38979)'],46.069,98.96,3,4
CCO,CC1=CC=CC2=CC=CC=C12,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3",-7.47,0.0,[-7.4653],['CompSol Binary (entry number=39061)'],46.069,142.201,3,11
CCO,CC(C)CC(C)(C)C,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",-3.84,0.0,[-3.8445],['CompSol Binary (entry number=39115)'],46.069,114.232,3,8
CCO,CC(=O)CC(=O)C,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",-5.43,0.0,[-5.4285],['CompSol Binary (entry number=39143)'],46.069,100.117,3,7
CCO,CC(C)CCC(C)C,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.92,0.015,"[-3.9371, -3.9074]","['CompSol Binary (entry number=39144)', 'CompSol Binary (entry number=39145)']",46.069,114.232,3,8
CCO,CC(C)(C)Cl,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.22,0.0,[-3.2217],['CompSol Binary (entry number=39169)'],46.069,92.569,3,5
CCO,CCCCC1CCCCC1,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3",-5.65,0.148,"[-5.7946, -5.4985]","['CompSol Binary (entry number=39581)', 'CompSol Binary (entry number=39582)']",46.069,140.27,3,10
CCO,CCCCCCCCCCCCC1=CC=CC=C1,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3","InChI=1/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3",-10.03,0.0,[-10.0338],['CompSol Binary (entry number=39674)'],46.069,246.438,3,18
CCO,C1CCOC1,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-4.09,0.0,[-4.094],['CompSol Binary (entry number=40101)'],46.069,72.107,3,5
CCO,[2H]O[2H],"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",InChI=1/H2O/h1H2/i/hD2/f/i1D2,-5.24,0.0,[-5.2373],['CompSol Binary (entry number=40327)'],46.069,20.027203556,3,1
C=CC1=CC=CC=C1,C=CC=C,"InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2","InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-2.36,0.0,[-2.3616],['CompSol Binary (entry number=40363)'],104.152,54.092,8,4
CCOC1=CC=CC=C1,CC(C)C(C)C(C)C,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.42,0.0,[-4.4161],['CompSol Binary (entry number=40494)'],122.167,114.232,9,8
CCOC1=CC=CC=C1,CC(C)CC(C)C,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.64,0.0,[-3.6376],['CompSol Binary (entry number=40495)'],122.167,100.205,9,7
CCOC1=CC=CC=C1,CC(C)CCC(C)C,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.31,0.0,[-4.308],['CompSol Binary (entry number=40496)'],122.167,114.232,9,8
CCOC1=CC=CC=C1,CCCC(C)C,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.26,0.0,[-3.2647],['CompSol Binary (entry number=40499)'],122.167,86.178,9,6
CCOC1=CC=CC=C1,C1CCCCC1,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.89,0.0,[-3.888],['CompSol Binary (entry number=40500)'],122.167,84.162,9,6
CCOC1=CC=CC=C1,CCC1CCCCC1,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.96,0.0,[-4.965],['CompSol Binary (entry number=40503)'],122.167,112.216,9,8
CCOC1=CC=CC=C1,CCCCCCC,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.15,0.0,[-4.1455],['CompSol Binary (entry number=40504)'],122.167,100.205,9,7
CCOC1=CC=CC=C1,CCCCCC,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.49,0.0,[-3.4897],['CompSol Binary (entry number=40505)'],122.167,86.178,9,6
CCOC1=CC=CC=C1,CCCCCCCCC,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.42,0.0,[-5.4183],['CompSol Binary (entry number=40510)'],122.167,128.259,9,9
CCOC1=CC=CC=C1,CCCCC,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.82,0.0,[-2.8189],['CompSol Binary (entry number=40514)'],122.167,72.151,9,5
CCC1=CC=CC=C1,C(=O)=O,"InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",InChI=1/CO2/c2-1-3,-0.21,0.0,[-0.2084],['CompSol Binary (entry number=40761)'],106.168,44.009,8,3
CCC1=CC=CC=C1,C(=O)N,"InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3","InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",-4.58,0.0,[-4.5826],['CompSol Binary (entry number=40904)'],106.168,45.041,8,3
CCC1CO1,CCCO,"InChI=1/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-5.09,0.0,[-5.0911],['CompSol Binary (entry number=41105)'],72.107,60.096,5,4
CCC1CO1,CC(=O)OC,"InChI=1/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-4.01,0.018,"[-3.9817, -3.9967, -3.9945, -4.0092, -4.0278, -4.0311]","['CompSol Binary (entry number=41115)', 'CompSol Binary (entry number=41116)', 'CompSol Binary (entry number=41117)', 'CompSol Binary (entry number=41118)', 'CompSol Binary (entry number=41119)', 'CompSol Binary (entry number=41120)']",72.107,74.079,5,5
CCC1CO1,COC(=O)OC,"InChI=1/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3",InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3,-4.73,0.038,"[-4.6911, -4.6678, -4.7975, -4.7434, -4.7256, -4.7315, -4.7247]","['CompSol Binary (entry number=41130)', 'CompSol Binary (entry number=41131)', 'CompSol Binary (entry number=41135)', 'CompSol Binary (entry number=41136)', 'CompSol Binary (entry number=41137)', 'CompSol Binary (entry number=41138)', 'CompSol Binary (entry number=41139)']",72.107,90.078,5,6
CCC1CO1,CO,"InChI=1/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3","InChI=1/CH4O/c1-2/h2H,1H3",-3.68,0.0,[-3.6797],['CompSol Binary (entry number=41143)'],72.107,32.042,5,2
C1=CC=C(C=C1)F,CC(C)C(C)C(C)C,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.75,0.0,[-4.7476],['CompSol Binary (entry number=41148)'],96.104,114.232,7,8
C1=CC=C(C=C1)F,CC(C)CC(C)C,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.04,0.0,[-4.045],['CompSol Binary (entry number=41149)'],96.104,100.205,7,7
C1=CC=C(C=C1)F,CC(C)CCC(C)C,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.66,0.0,[-4.662],['CompSol Binary (entry number=41150)'],96.104,114.232,7,8
C1=CC=C(C=C1)F,CCCC(C)C,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.63,0.0,[-3.6255],['CompSol Binary (entry number=41153)'],96.104,86.178,7,6
C1=CC=C(C=C1)F,C1CCCCC1,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.12,0.0,[-4.1241],['CompSol Binary (entry number=41157)'],96.104,84.162,7,6
C1=CC=C(C=C1)F,CCC1CCCCC1,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.22,0.0,[-5.2247],['CompSol Binary (entry number=41160)'],96.104,112.216,7,8
C1=CC=C(C=C1)F,CCCCCCC,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.51,0.0,[-4.5093],['CompSol Binary (entry number=41161)'],96.104,100.205,7,7
C1=CC=C(C=C1)F,CCCCCC,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.88,0.0,[-3.8752],['CompSol Binary (entry number=41162)'],96.104,86.178,7,6
C1=CC=C(C=C1)F,CCCCCCCCC,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.76,0.0,[-5.7556],['CompSol Binary (entry number=41172)'],96.104,128.259,7,9
C1=CC=C(C=C1)F,CCCCC,InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.25,0.0,[-3.2487],['CompSol Binary (entry number=41177)'],96.104,72.151,7,5
C(=O)N,C1=CC=C(C(=C1)Cl)Cl,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",InChI=1/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H,-4.55,0.0,[-4.5534],['CompSol Binary (entry number=41191)'],45.041,147.004,3,8
C(=O)N,C1COCCO1,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.8,0.0,[-4.7964],['CompSol Binary (entry number=41193)'],45.041,88.106,3,6
C(=O)N,C1=CC=C(C=C1)Br,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,-4.11,0.0,[-4.1093],['CompSol Binary (entry number=41225)'],45.041,157.01,3,7
C(=O)N,C1=CC=C(C=C1)Cl,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,-3.58,0.0,[-3.5772],['CompSol Binary (entry number=41226)'],45.041,112.559,3,7
C(=O)N,CCO,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.84,0.0,[-4.8367],['CompSol Binary (entry number=41230)'],45.041,46.069,3,3
C(=O)N,C1=CC=C(C=C1)F,"InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2",InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,-2.8,0.0,[-2.798],['CompSol Binary (entry number=41231)'],45.041,96.104,3,7
CCCCCCC,C1CCC2=CC=CC=C2C1,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",-7.03,0.0,[-7.028],['CompSol Binary (entry number=41439)'],100.205,132.206,7,10
CCCCCCC,C(COCCOCCO)O,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2",-7.04,0.0,[-7.045],['CompSol Binary (entry number=41659)'],100.205,150.174,7,10
CCCCCCC,CC(C)CC(=O)CC(C)C,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3",-6.13,0.0,[-6.133],['CompSol Binary (entry number=41691)'],100.205,142.242,7,10
CCCCCCC,C(CO)N,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2",-2.5,0.0,[-2.503],['CompSol Binary (entry number=41694)'],100.205,61.084,7,4
CCCCCCC,CCC(C)(C)O,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3",-3.85,0.079,"[-3.7375, -3.909, -3.9005]","['CompSol Binary (entry number=41798)', 'CompSol Binary (entry number=41801)', 'CompSol Binary (entry number=41802)']",100.205,88.15,7,6
CCCCCCC,CCCCCCC(C)O,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3",-5.86,0.0,[-5.8568],['CompSol Binary (entry number=41833)'],100.205,130.231,7,9
CCCCCCC,C(COCCC#N)C#N,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2",-7.82,0.0,[-7.8244],['CompSol Binary (entry number=41871)'],100.205,124.143,7,9
CCCCCCC,CCCCC(=O)CC,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3",-5.42,0.0,[-5.4187],['CompSol Binary (entry number=41877)'],100.205,114.188,7,8
CCCCCCC,CCC(=O)CC,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3",-4.04,0.0,[-4.0408],['CompSol Binary (entry number=41921)'],100.205,86.134,7,6
CCCCCCC,CCCCC1=CC=CC=C1,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",-6.58,0.0,[-6.5759],['CompSol Binary (entry number=42179)'],100.205,134.222,7,10
CCCCCCC,CCCCCCCCCCCCC1=CC=CC=C1,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3",-11.79,0.0,[-11.7856],['CompSol Binary (entry number=42261)'],100.205,246.438,7,18
CCCCCCC,C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23",-2.35,0.0,[-2.3538],['CompSol Binary (entry number=42361)'],100.205,388.045,7,23
CCCCCCC,CNC=O,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H",-3.68,0.0,[-3.6816],['CompSol Binary (entry number=42638)'],100.205,59.068,7,4
CCCCCCC,C1CCOC1,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-3.7,0.0,[-3.6993],['CompSol Binary (entry number=42692)'],100.205,72.107,7,5
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CCCCO,"InChI=1/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-2.2,0.0,[-2.1974],['CompSol Binary (entry number=42772)'],388.045,74.123,23,5
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CCCO,"InChI=1/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-1.69,0.0,[-1.6945],['CompSol Binary (entry number=42773)'],388.045,60.096,23,4
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CCCCCCC,"InChI=1/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.2,0.0,[-3.2003],['CompSol Binary (entry number=42774)'],388.045,100.205,23,7
CCCCCCCCCCCCCCCC,FS(F)(F)(F)(F)F,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/F6S/c1-7(2,3,4,5)6",0.22,0.0,[0.2184],['CompSol Binary (entry number=42789)'],226.448,146.055,16,7
CCCCCCCCCCCCCCCC,C(C(Cl)Cl)(Cl)Cl,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,-5.21,0.0,[-5.205],['CompSol Binary (entry number=42804)'],226.448,167.85,16,6
CCCCCCCCCCCCCCCC,CC(C)COCC(C)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H18O/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.72,0.0,[-4.722],['CompSol Binary (entry number=42819)'],226.448,130.231,16,9
CCCCCCCCCCCCCCCC,CCCCOCCCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3",-5.39,0.041,"[-5.3511, -5.434]","['CompSol Binary (entry number=42820)', 'CompSol Binary (entry number=42821)']",226.448,130.231,16,9
CCCCCCCCCCCCCCCC,CCCCCOCCCCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C10H22O/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3",-6.4,0.0,[-6.3971],['CompSol Binary (entry number=42826)'],226.448,158.285,16,11
CCCCCCCCCCCCCCCC,CCCOCCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3",-4.02,0.03,"[-4.0493, -3.9899]","['CompSol Binary (entry number=42827)', 'CompSol Binary (entry number=42828)']",226.448,102.177,16,7
CCCCCCCCCCCCCCCC,C(CCl)Cl,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-3.52,0.017,"[-3.5006, -3.5346]","['CompSol Binary (entry number=42843)', 'CompSol Binary (entry number=42844)']",226.448,98.96,16,4
CCCCCCCCCCCCCCCC,C=CCCC=C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2",-3.48,0.0,[-3.4826],['CompSol Binary (entry number=42869)'],226.448,82.146,16,6
CCCCCCCCCCCCCCCC,CCCCN,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H3",-3.5,0.0,[-3.497],['CompSol Binary (entry number=42870)'],226.448,73.139,16,5
CCCCCCCCCCCCCCCC,CCCCCl,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",-3.68,0.035,"[-3.715, -3.6449]","['CompSol Binary (entry number=42899)', 'CompSol Binary (entry number=42903)']",226.448,92.569,16,5
CCCCCCCCCCCCCCCC,CCCCCCl,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3",-4.39,0.0,[-4.3852],['CompSol Binary (entry number=42907)'],226.448,106.596,16,6
CCCCCCCCCCCCCCCC,CCC(C)(C)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H3",-3.18,0.01,"[-3.1681, -3.1873]","['CompSol Binary (entry number=43011)', 'CompSol Binary (entry number=43015)']",226.448,86.178,16,6
CCCCCCCCCCCCCCCC,CC(C)C(C)C(C)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.66,0.027,"[-4.6411, -4.6899, -4.6877, -4.6303]","['CompSol Binary (entry number=43029)', 'CompSol Binary (entry number=43030)', 'CompSol Binary (entry number=43031)', 'CompSol Binary (entry number=43032)']",226.448,114.232,16,8
CCCCCCCCCCCCCCCC,CC(C)C(C)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3",-3.41,0.0,[-3.4117],['CompSol Binary (entry number=43033)'],226.448,86.178,16,6
CCCCCCCCCCCCCCCC,CC(C)CCC(C)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.53,0.022,"[-4.5685, -4.5179, -4.5162, -4.5197]","['CompSol Binary (entry number=43043)', 'CompSol Binary (entry number=43044)', 'CompSol Binary (entry number=43045)', 'CompSol Binary (entry number=43046)']",226.448,114.232,16,8
CCCCCCCCCCCCCCCC,CCC(C)O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",-3.16,0.0,[-3.159],['CompSol Binary (entry number=43064)'],226.448,74.123,16,5
CCCCCCCCCCCCCCCC,CC(C)(C)OC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3",-3.22,0.0,[-3.2204],['CompSol Binary (entry number=43100)'],226.448,88.15,16,6
CCCCCCCCCCCCCCCC,CC(C)CO,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-3.25,0.047,"[-3.2024, -3.2963]","['CompSol Binary (entry number=43105)', 'CompSol Binary (entry number=43106)']",226.448,74.123,16,5
CCCCCCCCCCCCCCCC,CCC(C)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",-2.76,0.0,[-2.756],['CompSol Binary (entry number=43122)'],226.448,72.151,16,5
CCCCCCCCCCCCCCCC,CC(C)C#N,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H7N/c1-4(2)3-5/h4H,1-2H3",-3.08,0.0,[-3.0777],['CompSol Binary (entry number=43141)'],226.448,69.107,16,5
CCCCCCCCCCCCCCCC,CC(C)CCOC(=O)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3",-4.96,0.0,[-4.9575],['CompSol Binary (entry number=43194)'],226.448,130.187,16,9
CCCCCCCCCCCCCCCC,CC(C)C(=O)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C5H10O/c1-4(2)5(3)6/h4H,1-3H3",-3.52,0.0,[-3.5213],['CompSol Binary (entry number=43195)'],226.448,86.134,16,6
CCCCCCCCCCCCCCCC,CCC(C)CC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3",-3.55,0.0,[-3.5463],['CompSol Binary (entry number=43203)'],226.448,86.178,16,6
CCCCCCCCCCCCCCCC,C=CC1CCC=CC1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2",-4.94,0.0,[-4.9437],['CompSol Binary (entry number=43222)'],226.448,108.184,16,8
CCCCCCCCCCCCCCCC,CC(C)OC(=O)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3",-3.55,0.0,[-3.5478],['CompSol Binary (entry number=43233)'],226.448,102.133,16,7
CCCCCCCCCCCCCCCC,CC(C)COC(=O)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3",-4.32,0.0,[-4.3216],['CompSol Binary (entry number=43238)'],226.448,116.16,16,8
CCCCCCCCCCCCCCCC,CCCCCCOC(=O)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3",-5.94,0.0,[-5.9352],['CompSol Binary (entry number=43266)'],226.448,144.214,16,10
CCCCCCCCCCCCCCCC,C1=CC=C(C=C1)CC#N,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2",-6.06,0.0,[-6.0621],['CompSol Binary (entry number=43367)'],226.448,117.151,16,9
CCCCCCCCCCCCCCCC,C1=CC=C(C=C1)CO,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",-5.74,0.0,[-5.7426],['CompSol Binary (entry number=43368)'],226.448,108.14,16,8
CCCCCCCCCCCCCCCC,CCCC(=O)OCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3",-4.54,0.0,[-4.5359],['CompSol Binary (entry number=43401)'],226.448,116.16,16,8
CCCCCCCCCCCCCCCC,CCCCC1=CC=CC=C1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",-6.44,0.0,[-6.4433],['CompSol Binary (entry number=43412)'],226.448,134.222,16,10
CCCCCCCCCCCCCCCC,C(=O)=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/CO2/c2-1-3,-0.12,0.045,"[-0.1686, -0.0782]","['CompSol Binary (entry number=43436)', 'CompSol Binary (entry number=43437)']",226.448,44.009,16,3
CCCCCCCCCCCCCCCC,C1CCCCCC1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2,-4.83,0.0,[-4.8274],['CompSol Binary (entry number=43492)'],226.448,98.189,16,7
CCCCCCCCCCCCCCCC,C1CCC(CC1)O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",-4.89,0.077,"[-4.9647, -4.8098]","['CompSol Binary (entry number=43533)', 'CompSol Binary (entry number=43534)']",226.448,100.161,16,7
CCCCCCCCCCCCCCCC,C1CCC(=O)CC1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,-4.97,0.0,[-4.9695],['CompSol Binary (entry number=43541)'],226.448,98.145,16,7
CCCCCCCCCCCCCCCC,C1CCCCCCC1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2,-5.55,0.0,[-5.55],['CompSol Binary (entry number=43542)'],226.448,112.216,16,8
CCCCCCCCCCCCCCCC,CCCCCCCCCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",-6.34,0.024,"[-6.3641, -6.3166]","['CompSol Binary (entry number=43569)', 'CompSol Binary (entry number=43570)']",226.448,142.286,16,10
CCCCCCCCCCCCCCCC,CCC1CCCCC1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.15,0.019,"[-5.1336, -5.1442, -5.1406, -5.1813]","['CompSol Binary (entry number=43647)', 'CompSol Binary (entry number=43649)', 'CompSol Binary (entry number=43650)', 'CompSol Binary (entry number=43652)']",226.448,112.216,16,8
CCCCCCCCCCCCCCCC,CCCOC=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3",-3.29,0.0,[-3.2891],['CompSol Binary (entry number=43659)'],226.448,88.106,16,6
CCCCCCCCCCCCCCCC,CCCCCC=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3",-4.52,0.0,[-4.5192],['CompSol Binary (entry number=43720)'],226.448,100.161,16,7
CCCCCCCCCCCCCCCC,CCCCCC#N,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3",-4.68,0.0,[-4.6844],['CompSol Binary (entry number=43824)'],226.448,97.161,16,7
CCCCCCCCCCCCCCCC,CCN(CC)CC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-3.99,0.0,[-3.9903],['CompSol Binary (entry number=43958)'],226.448,101.193,16,7
CCCCCCCCCCCCCCCC,CC(=O)N(C)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,-4.26,0.059,"[-4.206, -4.3232]","['CompSol Binary (entry number=43959)', 'CompSol Binary (entry number=43960)']",226.448,87.122,16,6
CCCCCCCCCCCCCCCC,CN(C)C1=CC=CC=C1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",-6.4,0.0,[-6.3964],['CompSol Binary (entry number=43961)'],226.448,121.183,16,9
CCCCCCCCCCCCCCCC,CN(C)C=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",-3.88,0.053,"[-3.9284, -3.8228]","['CompSol Binary (entry number=43962)', 'CompSol Binary (entry number=43963)']",226.448,73.095,16,5
CCCCCCCCCCCCCCCC,N#N,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/N2/c1-2,1.31,0.016,"[1.2981, 1.3299]","['CompSol Binary (entry number=43978)', 'CompSol Binary (entry number=43979)']",226.448,28.014,16,2
CCCCCCCCCCCCCCCC,CCCCCCCCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.68,0.015,"[-5.7134, -5.6738, -5.6803, -5.665, -5.6833, -5.6881]","['CompSol Binary (entry number=43990)', 'CompSol Binary (entry number=43991)', 'CompSol Binary (entry number=43992)', 'CompSol Binary (entry number=43993)', 'CompSol Binary (entry number=43994)', 'CompSol Binary (entry number=43995)']",226.448,128.259,16,9
CCCCCCCCCCCCCCCC,O=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/O2/c1-2,0.94,0.001,"[0.9362, 0.9386]","['CompSol Binary (entry number=44038)', 'CompSol Binary (entry number=44039)']",226.448,31.998,16,2
CCCCCCCCCCCCCCCC,CCCCC#N,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3",-4.01,0.0,[-4.013],['CompSol Binary (entry number=44096)'],226.448,83.134,16,6
CCCCCCCCCCCCCCCC,CCC(=O)OCC,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3",-3.91,0.007,"[-3.9193, -3.9059]","['CompSol Binary (entry number=44137)', 'CompSol Binary (entry number=44138)']",226.448,102.133,16,7
CCCCCCCCCCCCCCCC,CCCC1=CC=CC=C1,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",-5.76,0.0,[-5.7622],['CompSol Binary (entry number=44155)'],226.448,120.195,16,9
CCCCCCCCCCCCCCCC,CS(=O)C,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/C2H6OS/c1-4(2)3/h1-2H3,-4.14,0.103,"[-4.033, -4.2399]","['CompSol Binary (entry number=44161)', 'CompSol Binary (entry number=44162)']",226.448,78.136,16,4
CCCCCCCCCCCCCCCC,O=S=O,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",InChI=1/O2S/c1-3-2,-1.1,0.0,[-1.1035],['CompSol Binary (entry number=44163)'],226.448,64.065,16,3
CCCCCCCCCCCCCCCC,C(Cl)(Cl)(Cl)Cl,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/CCl4/c2-1(3,4)5",-3.85,0.002,"[-3.8486, -3.8522]","['CompSol Binary (entry number=44174)', 'CompSol Binary (entry number=44180)']",226.448,153.823,16,5
CCCCCCCCCCCCCCCC,C(F)(F)(F)F,"InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","InChI=1/CF4/c2-1(3,4)5",1.11,0.0,[1.1138],['CompSol Binary (entry number=44181)'],226.448,88.003,16,5
C1(=C(C(=C(C(=C1F)F)F)F)F)F,C1COCCO1,InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.93,0.028,"[-4.9029, -4.9584]","['CompSol Binary (entry number=44547)', 'CompSol Binary (entry number=44548)']",186.054,88.106,12,6
C1(=C(C(=C(C(=C1F)F)F)F)F)F,CCC(=O)C,InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.33,0.0,[-4.3323],['CompSol Binary (entry number=44549)'],186.054,72.107,12,5
C1(=C(C(=C(C(=C1F)F)F)F)F)F,CCO,InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-2.79,0.0,[-2.7866],['CompSol Binary (entry number=44605)'],186.054,46.069,12,3
C1(=C(C(=C(C(=C1F)F)F)F)F)F,CC1=CC=CC=C1,InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.33,0.001,"[-5.3358, -5.3337]","['CompSol Binary (entry number=44629)', 'CompSol Binary (entry number=44630)']",186.054,92.141,12,7
C1(=C(C(=C(C(=C1F)F)F)F)F)F,CCCCCCCC,InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.83,0.0,"[-4.8324, -4.8327]","['CompSol Binary (entry number=44636)', 'CompSol Binary (entry number=44637)']",186.054,114.232,12,8
CN(C)P(=O)(N(C)C)N(C)C,FS(F)(F)(F)(F)F,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/F6S/c1-7(2,3,4,5)6",0.66,0.0,[0.6599],['CompSol Binary (entry number=44759)'],179.204,146.055,11,7
CN(C)P(=O)(N(C)C)N(C)C,C=CC=C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-2.46,0.0,[-2.4629],['CompSol Binary (entry number=44760)'],179.204,54.092,11,4
CN(C)P(=O)(N(C)C)N(C)C,C1COCCO1,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.82,0.034,"[-4.7858, -4.8546]","['CompSol Binary (entry number=44761)', 'CompSol Binary (entry number=44762)']",179.204,88.106,11,6
CN(C)P(=O)(N(C)C)N(C)C,CC=C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.39,0.0,[-1.387],['CompSol Binary (entry number=44763)'],179.204,42.081,11,3
CN(C)P(=O)(N(C)C)N(C)C,CC#C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C3H4/c1-3-2/h1H,2H3",-2.6,0.0,[-2.5999],['CompSol Binary (entry number=44764)'],179.204,40.065,11,3
CN(C)P(=O)(N(C)C)N(C)C,CC(C)C(C)C(C)C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.97,0.003,"[-3.966, -3.9727]","['CompSol Binary (entry number=44765)', 'CompSol Binary (entry number=44766)']",179.204,114.232,11,8
CN(C)P(=O)(N(C)C)N(C)C,CC(C)CC(C)C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.23,0.004,"[-3.2289, -3.2374]","['CompSol Binary (entry number=44767)', 'CompSol Binary (entry number=44768)']",179.204,100.205,11,7
CN(C)P(=O)(N(C)C)N(C)C,CC(C)CCC(C)C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.84,0.006,"[-3.8315, -3.8439]","['CompSol Binary (entry number=44769)', 'CompSol Binary (entry number=44770)']",179.204,114.232,11,8
CN(C)P(=O)(N(C)C)N(C)C,CCC(=O)C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.39,0.026,"[-4.3683, -4.4209]","['CompSol Binary (entry number=44771)', 'CompSol Binary (entry number=44772)']",179.204,72.107,11,5
CN(C)P(=O)(N(C)C)N(C)C,CC(=C)C=C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.89,0.0,[-2.8932],['CompSol Binary (entry number=44773)'],179.204,68.119,11,5
CN(C)P(=O)(N(C)C)N(C)C,CC=C(C)C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.61,0.0,[-2.6071],['CompSol Binary (entry number=44774)'],179.204,70.135,11,5
CN(C)P(=O)(N(C)C)N(C)C,CCC(C)C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",-2.0,0.0,[-2.0038],['CompSol Binary (entry number=44775)'],179.204,72.151,11,5
CN(C)P(=O)(N(C)C)N(C)C,CCCC(C)C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.88,0.001,"[-2.8826, -2.8842]","['CompSol Binary (entry number=44776)', 'CompSol Binary (entry number=44777)']",179.204,86.178,11,6
CN(C)P(=O)(N(C)C)N(C)C,CC(C)C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-1.53,0.0,[-1.5315],['CompSol Binary (entry number=44778)'],179.204,58.124,11,4
CN(C)P(=O)(N(C)C)N(C)C,C1=CC=CC=C1,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.31,0.0,[-4.3054],['CompSol Binary (entry number=44780)'],179.204,78.114,11,6
CN(C)P(=O)(N(C)C)N(C)C,CCCC,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.85,0.0,[-1.8542],['CompSol Binary (entry number=44781)'],179.204,58.124,11,4
CN(C)P(=O)(N(C)C)N(C)C,C(=O)=O,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",InChI=1/CO2/c2-1-3,-0.9,0.0,[-0.9016],['CompSol Binary (entry number=44782)'],179.204,44.009,11,3
CN(C)P(=O)(N(C)C)N(C)C,C1CCCCC1,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.47,0.086,"[-3.5266, -3.3455, -3.5295]","['CompSol Binary (entry number=44783)', 'CompSol Binary (entry number=44784)', 'CompSol Binary (entry number=44785)']",179.204,84.162,11,6
CN(C)P(=O)(N(C)C)N(C)C,CC,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",InChI=1/C2H6/c1-2/h1-2H3,-0.52,0.0,[-0.523],['CompSol Binary (entry number=44786)'],179.204,30.07,11,2
CN(C)P(=O)(N(C)C)N(C)C,CCO,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-6.13,0.122,"[-6.0102, -6.2539]","['CompSol Binary (entry number=44787)', 'CompSol Binary (entry number=44788)']",179.204,46.069,11,3
CN(C)P(=O)(N(C)C)N(C)C,C=C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",InChI=1/C2H4/c1-2/h1-2H2,-0.52,0.051,"[-0.5734, -0.4718]","['CompSol Binary (entry number=44789)', 'CompSol Binary (entry number=44790)']",179.204,28.054,11,2
CN(C)P(=O)(N(C)C)N(C)C,CCC1CCCCC1,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.49,0.043,"[-4.5279, -4.4424]","['CompSol Binary (entry number=44791)', 'CompSol Binary (entry number=44792)']",179.204,112.216,11,8
CN(C)P(=O)(N(C)C)N(C)C,CCCCCCC,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.67,0.004,"[-3.6688, -3.6774]","['CompSol Binary (entry number=44793)', 'CompSol Binary (entry number=44794)']",179.204,100.205,11,7
CN(C)P(=O)(N(C)C)N(C)C,CCCCCC,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.98,0.118,"[-3.0664, -2.8143, -3.0633]","['CompSol Binary (entry number=44795)', 'CompSol Binary (entry number=44796)', 'CompSol Binary (entry number=44797)']",179.204,86.178,11,6
CN(C)P(=O)(N(C)C)N(C)C,S,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",InChI=1/H2S/h1H2,-2.64,0.0,[-2.6425],['CompSol Binary (entry number=44798)'],179.204,34.083,11,1
CN(C)P(=O)(N(C)C)N(C)C,C,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",InChI=1/CH4/h1H4,0.72,0.0,[0.722],['CompSol Binary (entry number=44799)'],179.204,16.043,11,1
CN(C)P(=O)(N(C)C)N(C)C,CC1=CC=CC=C1,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.0,0.021,"[-5.0167, -4.9745]","['CompSol Binary (entry number=44800)', 'CompSol Binary (entry number=44801)']",179.204,92.141,11,7
CN(C)P(=O)(N(C)C)N(C)C,C[N+](=O)[O-],"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-5.68,0.048,"[-5.6278, -5.7228]","['CompSol Binary (entry number=44802)', 'CompSol Binary (entry number=44803)']",179.204,61.04,11,4
CN(C)P(=O)(N(C)C)N(C)C,CCCCCCCCC,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.86,0.004,"[-4.8557, -4.8635]","['CompSol Binary (entry number=44804)', 'CompSol Binary (entry number=44805)']",179.204,128.259,11,9
CN(C)P(=O)(N(C)C)N(C)C,CCCCCCCC,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.26,0.023,"[-4.2723, -4.263, -4.2929, -4.2292]","['CompSol Binary (entry number=44806)', 'CompSol Binary (entry number=44807)', 'CompSol Binary (entry number=44808)', 'CompSol Binary (entry number=44809)']",179.204,114.232,11,8
CN(C)P(=O)(N(C)C)N(C)C,CCCCC,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.39,0.118,"[-2.2226, -2.4667, -2.4796]","['CompSol Binary (entry number=44810)', 'CompSol Binary (entry number=44811)', 'CompSol Binary (entry number=44812)']",179.204,72.151,11,5
CN(C)P(=O)(N(C)C)N(C)C,CCC,"InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.15,0.0,[-1.1527],['CompSol Binary (entry number=44813)'],179.204,44.097,11,3
CCCCCC,CC(C)CCl,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3",-3.87,0.001,"[-3.8669, -3.8644]","['CompSol Binary (entry number=44885)', 'CompSol Binary (entry number=44886)']",86.178,92.569,6,5
CCCCCC,CCC(C)Cl,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",-3.84,0.017,"[-3.855, -3.821]","['CompSol Binary (entry number=45029)', 'CompSol Binary (entry number=45030)']",86.178,92.569,6,5
CCCCCC,C(=O)=O,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/CO2/c2-1-3,-0.48,0.0,[-0.4781],['CompSol Binary (entry number=45218)'],86.178,44.009,6,3
CCCCCC,Br,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",InChI=1/BrH/h1H,-1.19,0.0,[-1.1889],['CompSol Binary (entry number=45365)'],86.178,80.912,6,1
CCCCCC,C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20",-2.12,0.0,[-2.1239],['CompSol Binary (entry number=45598)'],86.178,338.038,6,20
C(CCC#N)CC#N,CCCCCC=C,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-2.8,0.0,[-2.8036],['CompSol Binary (entry number=45730)'],108.144,98.189,8,7
C(CCC#N)CC#N,CCCCCC#C,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3",-3.83,0.0,[-3.8323],['CompSol Binary (entry number=45733)'],108.144,96.173,8,7
C(CCC#N)CC#N,CCCCC=C,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-2.31,0.0,[-2.3056],['CompSol Binary (entry number=45736)'],108.144,84.162,8,6
C(CCC#N)CC#N,CCCCC#C,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",-3.32,0.0,[-3.3175],['CompSol Binary (entry number=45743)'],108.144,82.146,8,6
C(CCC#N)CC#N,CCCCCCC=C,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-3.31,0.0,[-3.3112],['CompSol Binary (entry number=45746)'],108.144,112.216,8,8
C(CCC#N)CC#N,CCCCCCC#C,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3",-4.31,0.0,[-4.3116],['CompSol Binary (entry number=45749)'],108.144,110.2,8,8
C(CCC#N)CC#N,CC(=C)C=C,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.35,0.0,[-2.3547],['CompSol Binary (entry number=45755)'],108.144,68.119,8,5
C(CCC#N)CC#N,CC=C(C)C,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-1.98,0.0,[-1.975],['CompSol Binary (entry number=45756)'],108.144,70.135,8,5
C(CCC#N)CC#N,CCC(C)C,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",-1.06,0.0,[-1.0639],['CompSol Binary (entry number=45757)'],108.144,72.151,8,5
C(CCC#N)CC#N,C1=CC=CC=C1,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.92,0.034,"[-3.9003, -3.8929, -3.9679]","['CompSol Binary (entry number=45758)', 'CompSol Binary (entry number=45760)', 'CompSol Binary (entry number=45770)']",108.144,78.114,8,6
C(CCC#N)CC#N,C1CCCCCC1,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2,-3.34,0.0,[-3.3407],['CompSol Binary (entry number=45773)'],108.144,98.189,8,7
C(CCC#N)CC#N,C1CCCCC1,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.51,0.054,"[-2.4523, -2.5608]","['CompSol Binary (entry number=45775)', 'CompSol Binary (entry number=45778)']",108.144,84.162,8,6
C(CCC#N)CC#N,C1CCCCCCC1,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,InChI=1/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2,-4.01,0.0,[-4.0053],['CompSol Binary (entry number=45785)'],108.144,112.216,8,8
C(CCC#N)CC#N,C1CCCC1,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-2.08,0.0,[-2.0821],['CompSol Binary (entry number=45788)'],108.144,70.135,8,5
C(CCC#N)CC#N,CCCCCCCCCC,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",-3.99,0.0,[-3.9883],['CompSol Binary (entry number=45791)'],108.144,142.286,8,10
C(CCC#N)CC#N,CCCCCCC,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.45,0.0,[-2.4486],['CompSol Binary (entry number=45796)'],108.144,100.205,8,7
C(CCC#N)CC#N,CCCCCC,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.86,0.034,"[-1.8231, -1.8587, -1.9055]","['CompSol Binary (entry number=45799)', 'CompSol Binary (entry number=45803)', 'CompSol Binary (entry number=45805)']",108.144,86.178,8,6
C(CCC#N)CC#N,CCCCCCCCC,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-3.46,0.0,[-3.4617],['CompSol Binary (entry number=45813)'],108.144,128.259,8,9
C(CCC#N)CC#N,CCCCCCCC,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-2.96,0.0,[-2.9636],['CompSol Binary (entry number=45816)'],108.144,114.232,8,8
C(CCC#N)CC#N,CCCCC,InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-1.32,0.048,"[-1.2737, -1.3693]","['CompSol Binary (entry number=45818)', 'CompSol Binary (entry number=45820)']",108.144,72.151,8,5
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCCO,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-4.73,0.0,[-4.7328],['CompSol Binary (entry number=45822)'],370.574,74.123,26,5
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCCCC=C,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-4.03,0.0,[-4.0306],['CompSol Binary (entry number=45827)'],370.574,98.189,26,7
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCCC=C,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.36,0.0,[-3.3617],['CompSol Binary (entry number=45832)'],370.574,84.162,26,6
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCCCCC=C,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-4.72,0.0,[-4.7227],['CompSol Binary (entry number=45837)'],370.574,112.216,26,8
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCC=C,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",-2.66,0.0,[-2.6591],['CompSol Binary (entry number=45842)'],370.574,70.135,26,5
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCO,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-4.07,0.0,[-4.0723],['CompSol Binary (entry number=45846)'],370.574,60.096,26,4
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCCOC(=O)C,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3",-4.89,0.0,[-4.8922],['CompSol Binary (entry number=45851)'],370.574,116.16,26,8
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCOC(=O)C,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.73,0.0,[-3.7263],['CompSol Binary (entry number=45856)'],370.574,88.106,26,6
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CC(=O)OC,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.19,0.0,[-3.1894],['CompSol Binary (entry number=45861)'],370.574,74.079,26,5
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCOC(=O)C,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3",-4.3,0.0,[-4.3025],['CompSol Binary (entry number=45866)'],370.574,102.133,26,7
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,C1=CC=CC=C1,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.09,0.0,[-4.0894],['CompSol Binary (entry number=45871)'],370.574,78.114,26,6
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,C1CCCCC1,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.77,0.0,[-3.773],['CompSol Binary (entry number=45892)'],370.574,84.162,26,6
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCO,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-3.37,0.0,[-3.3681],['CompSol Binary (entry number=45913)'],370.574,46.069,26,3
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCC1=CC=CC=C1,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.37,0.0,[-5.3678],['CompSol Binary (entry number=45918)'],370.574,106.168,26,8
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCCCCC,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.01,0.0,[-4.0137],['CompSol Binary (entry number=45923)'],370.574,100.205,26,7
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCCCC,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.33,0.0,[-3.3256],['CompSol Binary (entry number=45928)'],370.574,86.178,26,6
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CO,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/CH4O/c1-2/h2H,1H3",-2.96,0.0,[-2.9639],['CompSol Binary (entry number=45933)'],370.574,32.042,26,2
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CC1=CC=CC=C1,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.78,0.0,[-4.777],['CompSol Binary (entry number=45938)'],370.574,92.141,26,7
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCCCCCC,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.69,0.0,[-4.6855],['CompSol Binary (entry number=45943)'],370.574,114.232,26,8
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCCC,"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.65,0.0,[-2.6505],['CompSol Binary (entry number=45948)'],370.574,72.151,26,5
CCCCCC#N,CC(=C)C=C,"InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-3.11,0.0,[-3.1063],['CompSol Binary (entry number=45999)'],97.161,68.119,7,5
CCCCCC#N,CC=C(C)C,"InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.96,0.0,[-2.9563],['CompSol Binary (entry number=46000)'],97.161,70.135,7,5
CCCCCC#N,C1=CC=CC=C1,"InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.36,0.0,[-4.3561],['CompSol Binary (entry number=46001)'],97.161,78.114,7,6
CCCCCC#N,C1CCCCC1,"InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.66,0.0,[-3.6643],['CompSol Binary (entry number=46002)'],97.161,84.162,7,6
CCCCCC#N,CCCCCC,"InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.28,0.0,[-3.2832],['CompSol Binary (entry number=46005)'],97.161,86.178,7,6
C1=CC=C(C=C1)I,CC(=C)C,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",-1.91,0.0,[-1.9138],['CompSol Binary (entry number=46261)'],204.01,56.108,7,4
C1=CC=C(C=C1)I,CCC(C)C,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",-2.37,0.001,"[-2.3677, -2.3666]","['CompSol Binary (entry number=46262)', 'CompSol Binary (entry number=46263)']",204.01,72.151,7,5
C1=CC=C(C=C1)I,CCCC,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.05,0.0,[-2.0511],['CompSol Binary (entry number=46264)'],204.01,58.124,7,4
C1=CC=C(C=C1)I,CCCCC,InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.61,0.002,"[-2.6096, -2.613]","['CompSol Binary (entry number=46275)', 'CompSol Binary (entry number=46276)']",204.01,72.151,7,5
CCI,CCCCCl,"InChI=1/C2H5I/c1-2-3/h2H2,1H3","InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",-4.43,0.017,"[-4.4459, -4.4113]","['CompSol Binary (entry number=46277)', 'CompSol Binary (entry number=46278)']",155.966,92.569,3,5
CI,CC(=O)C,InChI=1/CH3I/c1-2/h1H3,InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.91,0.0,[-3.9095],['CompSol Binary (entry number=46289)'],141.939,58.08,2,4
CI,C(Cl)(Cl)(Cl)Cl,InChI=1/CH3I/c1-2/h1H3,"InChI=1/CCl4/c2-1(3,4)5",-4.51,0.015,"[-4.5214, -4.5213, -4.501, -4.4846]","['CompSol Binary (entry number=46304)', 'CompSol Binary (entry number=46305)', 'CompSol Binary (entry number=46306)', 'CompSol Binary (entry number=46307)']",141.939,153.823,2,5
CO,C1=CC=C(C=C1)CCl,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2",-6.37,0.0,[-6.3738],['CompSol Binary (entry number=46396)'],32.042,126.586,2,8
CO,CCC=C,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-1.83,0.0,[-1.8307],['CompSol Binary (entry number=46556)'],32.042,56.108,2,4
CO,CC(C)CCC(C)C,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.55,0.025,"[-3.5212, -3.572]","['CompSol Binary (entry number=46654)', 'CompSol Binary (entry number=46655)']",32.042,114.232,2,8
CO,CCC(C)O,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",-6.02,0.05,"[-5.8979, -6.0449, -6.0453, -6.0475, -6.0416, -6.0229, -6.0066]","['CompSol Binary (entry number=46673)', 'CompSol Binary (entry number=46674)', 'CompSol Binary (entry number=46675)', 'CompSol Binary (entry number=46676)', 'CompSol Binary (entry number=46677)', 'CompSol Binary (entry number=46678)', 'CompSol Binary (entry number=46679)']",32.042,74.123,2,5
CO,CC(C)(C)Cl,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.11,0.146,"[-2.968, -3.2591]","['CompSol Binary (entry number=46711)', 'CompSol Binary (entry number=46712)']",32.042,92.569,2,5
CO,CC(C)CO,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-6.18,0.0,[-6.179],['CompSol Binary (entry number=46819)'],32.042,74.123,2,5
CO,CC(C)O,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-5.53,0.017,"[-5.5519, -5.5175]","['CompSol Binary (entry number=46910)', 'CompSol Binary (entry number=46925)']",32.042,60.096,2,4
CO,CCCCC(=O)CC,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3",-5.85,0.0,[-5.8506],['CompSol Binary (entry number=47027)'],32.042,114.188,2,8
CO,CC(C)CCO,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",-6.77,0.0,[-6.7693],['CompSol Binary (entry number=47032)'],32.042,88.15,2,6
CO,CCC(=O)CC,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3",-4.96,0.044,"[-4.8765, -4.9977, -4.9924, -4.9662, -4.9612]","['CompSol Binary (entry number=47033)', 'CompSol Binary (entry number=47035)', 'CompSol Binary (entry number=47036)', 'CompSol Binary (entry number=47037)', 'CompSol Binary (entry number=47038)']",32.042,86.134,2,6
CO,CC=O,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C2H4O/c1-2-3/h2H,1H3",-4.83,0.0,[-4.8281],['CompSol Binary (entry number=47060)'],32.042,44.053,2,3
CO,CCOC(=O)C,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-4.38,0.006,"[-4.3701, -4.3832, -4.3804]","['CompSol Binary (entry number=47085)', 'CompSol Binary (entry number=47086)', 'CompSol Binary (entry number=47087)']",32.042,88.106,2,6
CO,C1CCC(CC1)O,"InChI=1/CH4O/c1-2/h2H,1H3","InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",-7.69,0.0,[-7.6858],['CompSol Binary (entry number=47354)'],32.042,100.161,2,7
CO,S,"InChI=1/CH4O/c1-2/h2H,1H3",InChI=1/H2S/h1H2,-1.72,0.0,[-1.7202],['CompSol Binary (entry number=47543)'],32.042,34.083,2,1
COC1=CC=CC=C1,CC(C)C(C)C(C)C,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.35,0.027,"[-4.3764, -4.3215]","['CompSol Binary (entry number=47923)', 'CompSol Binary (entry number=47924)']",108.14,114.232,8,8
COC1=CC=CC=C1,CC(C)CC(C)C,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.57,0.027,"[-3.5976, -3.5432]","['CompSol Binary (entry number=47925)', 'CompSol Binary (entry number=47926)']",108.14,100.205,8,7
COC1=CC=CC=C1,CC(C)CCC(C)C,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.22,0.031,"[-4.1902, -4.2532]","['CompSol Binary (entry number=47927)', 'CompSol Binary (entry number=47928)']",108.14,114.232,8,8
COC1=CC=CC=C1,CCCC(C)C,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.2,0.03,"[-3.2256, -3.1646]","['CompSol Binary (entry number=47943)', 'CompSol Binary (entry number=47944)']",108.14,86.178,8,6
COC1=CC=CC=C1,C1CCCCC1,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.84,0.03,"[-3.866, -3.8052]","['CompSol Binary (entry number=47963)', 'CompSol Binary (entry number=47964)']",108.14,84.162,8,6
COC1=CC=CC=C1,CCC1CCCCC1,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.91,0.021,"[-4.9343, -4.8915]","['CompSol Binary (entry number=47972)', 'CompSol Binary (entry number=47973)']",108.14,112.216,8,8
COC1=CC=CC=C1,CCCCCCC,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.06,0.032,"[-4.0944, -4.0304]","['CompSol Binary (entry number=47977)', 'CompSol Binary (entry number=47978)']",108.14,100.205,8,7
COC1=CC=CC=C1,CCCCCC,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.41,0.036,"[-3.4429, -3.3714]","['CompSol Binary (entry number=47986)', 'CompSol Binary (entry number=47987)']",108.14,86.178,8,6
COC1=CC=CC=C1,CCCCCCCCC,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.35,0.025,"[-5.3261, -5.3752]","['CompSol Binary (entry number=47996)', 'CompSol Binary (entry number=47997)']",108.14,128.259,8,9
COC1=CC=CC=C1,CCCCC,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.76,0.025,"[-2.7806, -2.7304]","['CompSol Binary (entry number=48003)', 'CompSol Binary (entry number=48004)']",108.14,72.151,8,5
CC1=CC=CC=C1,CC(C)C(C)C(C)C,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.85,0.024,"[-4.8746, -4.8275]","['CompSol Binary (entry number=48307)', 'CompSol Binary (entry number=48308)']",92.141,114.232,7,8
CC1=CC=CC=C1,CC(C)CC(C)C,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.07,0.021,"[-4.0455, -4.0884]","['CompSol Binary (entry number=48313)', 'CompSol Binary (entry number=48314)']",92.141,100.205,7,7
CC1=CC=CC=C1,CC(C)CCC(C)C,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.76,0.018,"[-4.7462, -4.7816]","['CompSol Binary (entry number=48315)', 'CompSol Binary (entry number=48316)']",92.141,114.232,7,8
CC1=CC=CC=C1,CCCC(C)C,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.65,0.024,"[-3.622, -3.6695]","['CompSol Binary (entry number=48438)', 'CompSol Binary (entry number=48439)']",92.141,86.178,7,6
CC1=CC=CC=C1,C1=CC=CC=C1,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.47,0.0,[-4.4658],['CompSol Binary (entry number=48676)'],92.141,78.114,7,6
CC1=CC=CC=C1,C(=O)=O,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",InChI=1/CO2/c2-1-3,-0.48,0.0,[-0.4797],['CompSol Binary (entry number=48691)'],92.141,44.009,7,3
CC1=CC=CC=C1,C1CCCCC1,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.2,0.025,"[-4.2217, -4.1718]","['CompSol Binary (entry number=48760)', 'CompSol Binary (entry number=48762)']",92.141,84.162,7,6
CC1=CC=CC=C1,CCC1CCCCC1,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.37,0.025,"[-5.3459, -5.3967]","['CompSol Binary (entry number=48837)', 'CompSol Binary (entry number=48838)']",92.141,112.216,7,8
CC1=CC=CC=C1,CCCCCCC,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.57,0.021,"[-4.596, -4.5538]","['CompSol Binary (entry number=48891)', 'CompSol Binary (entry number=48892)']",92.141,100.205,7,7
CC1=CC=CC=C1,CCCCCC,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.87,0.02,"[-3.8463, -3.8872]","['CompSol Binary (entry number=48920)', 'CompSol Binary (entry number=48923)']",92.141,86.178,7,6
CC1=CC=CC=C1,[HH],"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",InChI=1/H2/h1H,1.62,0.0,[1.6153],['CompSol Binary (entry number=48927)'],92.141,2.016,7,0
CC1=CC=CC=C1,CCI,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.2,0.0,[-4.1974],['CompSol Binary (entry number=48936)'],92.141,155.966,7,3
CC1=CC=CC=C1,CCN(CC)CC,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.66,0.0,[-4.6588],['CompSol Binary (entry number=49018)'],92.141,101.193,7,7
CC1=CC=CC=C1,[N]=O,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",InChI=1/NO/c1-2,0.76,0.0,[0.7563],['CompSol Binary (entry number=49027)'],92.141,30.006,7,2
CC1=CC=CC=C1,CCCCCCCCC,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.95,0.032,"[-5.9177, -5.9819]","['CompSol Binary (entry number=49033)', 'CompSol Binary (entry number=49034)']",92.141,128.259,7,9
CC1=CC=CC=C1,CCCCC,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.15,0.032,"[-3.19, -3.1121, -3.1477]","['CompSol Binary (entry number=49078)', 'CompSol Binary (entry number=49083)', 'CompSol Binary (entry number=49092)']",92.141,72.151,7,5
CC1CCCC1,C1=CC=CC=C1,"InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.19,0.0,[-4.1908],['CompSol Binary (entry number=49691)'],84.162,78.114,6,6
CC1CO1,C=C,"InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",InChI=1/C2H4/c1-2/h1-2H2,-0.89,0.0,[-0.8926],['CompSol Binary (entry number=49769)'],58.08,28.054,4,2
CCCCN(CCCC)CCCC,CC(Cl)(Cl)Cl,"InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3","InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3",-3.69,0.0,[-3.6855],['CompSol Binary (entry number=49937)'],185.355,133.405,13,5
CCCCN(CCCC)CCCC,C(CCl)Cl,"InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-3.65,0.0,[-3.6496],['CompSol Binary (entry number=49942)'],185.355,98.96,13,4
CCCCN(CCCC)CCCC,C1CCCCC1,"InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.92,0.0,[-3.9222],['CompSol Binary (entry number=49947)'],185.355,84.162,13,6
CCCCN(CCCC)CCCC,C(Cl)Cl,"InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-2.87,0.0,[-2.8655],['CompSol Binary (entry number=49952)'],185.355,84.933,13,3
CCCCN(CCCC)CCCC,CCCCCC,"InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.6,0.0,[-3.5979],['CompSol Binary (entry number=49957)'],185.355,86.178,13,6
CCCCN(CCCC)CCCC,[HH],"InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",InChI=1/H2/h1H,1.53,0.0,[1.5253],['CompSol Binary (entry number=49962)'],185.355,2.016,13,0
CCCCN(CCCC)CCCC,CCCCC,"InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.9,0.0,[-2.9041],['CompSol Binary (entry number=49965)'],185.355,72.151,13,5
CCCCN(CCCC)CCCC,C(Cl)(Cl)(Cl)Cl,"InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3","InChI=1/CCl4/c2-1(3,4)5",-3.84,0.0,[-3.8424],['CompSol Binary (entry number=49970)'],185.355,153.823,13,5
CCCCN(CCCC)CCCC,C(Cl)(Cl)Cl,"InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",InChI=1/CHCl3/c2-1(3)4/h1H,-3.69,0.0,[-3.6917],['CompSol Binary (entry number=49975)'],185.355,119.378,13,4
CCN(CC)CC,CC(C)C(C)C(C)C,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.98,0.0,[-4.9841],['CompSol Binary (entry number=50006)'],101.193,114.232,7,8
CCN(CC)CC,CC(C)CC(C)C,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.26,0.031,"[-4.2893, -4.2264]","['CompSol Binary (entry number=50007)', 'CompSol Binary (entry number=50008)']",101.193,100.205,7,7
CCN(CC)CC,CC(C)CCC(C)C,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.89,0.0,[-4.8919],['CompSol Binary (entry number=50009)'],101.193,114.232,7,8
CCN(CC)CC,CCCC(C)C,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.81,0.036,"[-3.8466, -3.7745]","['CompSol Binary (entry number=50014)', 'CompSol Binary (entry number=50015)']",101.193,86.178,7,6
CCN(CC)CC,C1CCCCC1,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.23,0.071,"[-4.1575, -4.2988]","['CompSol Binary (entry number=50044)', 'CompSol Binary (entry number=50047)']",101.193,84.162,7,6
CCN(CC)CC,CCC1CCCCC1,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.43,0.0,[-5.4279],['CompSol Binary (entry number=50054)'],101.193,112.216,7,8
CCN(CC)CC,CCCCCCC,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.68,0.0,[-4.6831],['CompSol Binary (entry number=50059)'],101.193,100.205,7,7
CCN(CC)CC,CCCCCC,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-4.01,0.036,"[-3.9744, -4.0471]","['CompSol Binary (entry number=50066)', 'CompSol Binary (entry number=50067)']",101.193,86.178,7,6
CCN(CC)CC,[HH],"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",InChI=1/H2/h1H,1.33,0.0,[1.3299],['CompSol Binary (entry number=50068)'],101.193,2.016,7,0
CCN(CC)CC,CCCCCCCCC,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-6.06,0.0,[-6.0624],['CompSol Binary (entry number=50110)'],101.193,128.259,7,9
CCN(CC)CC,CCCCC,"InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.31,0.029,"[-3.3361, -3.2776]","['CompSol Binary (entry number=50113)', 'CompSol Binary (entry number=50114)']",101.193,72.151,7,5
CN(C)CCCN,[HH],"InChI=1/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",InChI=1/H2/h1H,1.63,0.0,[1.6341],['CompSol Binary (entry number=50120)'],102.181,2.016,7,0
CN(C)C=O,CCC1=CC=CC=C1,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.41,0.0,[-5.4129],['CompSol Binary (entry number=50846)'],73.095,106.168,5,8
CCCCCCCCN(CCCCCCCC)CCCCCCCC,CC(Cl)(Cl)Cl,"InChI=1/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3","InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3",-3.63,0.0,[-3.6254],['CompSol Binary (entry number=51186)'],353.679,133.405,25,5
CCCCCCCCN(CCCCCCCC)CCCCCCCC,C(CCl)Cl,"InChI=1/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3",InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-3.6,0.0,[-3.5973],['CompSol Binary (entry number=51191)'],353.679,98.96,25,4
CCCCCCCCN(CCCCCCCC)CCCCCCCC,C1CCCCC1,"InChI=1/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.86,0.0,[-3.8632],['CompSol Binary (entry number=51196)'],353.679,84.162,25,6
CCCCCCCCN(CCCCCCCC)CCCCCCCC,C(Cl)Cl,"InChI=1/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-2.82,0.0,[-2.8215],['CompSol Binary (entry number=51201)'],353.679,84.933,25,3
CCCCCCCCN(CCCCCCCC)CCCCCCCC,CCCCCC,"InChI=1/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.49,0.0,[-3.4929],['CompSol Binary (entry number=51206)'],353.679,86.178,25,6
CCCCCCCCN(CCCCCCCC)CCCCCCCC,CCCCC,"InChI=1/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.81,0.0,[-2.8133],['CompSol Binary (entry number=51211)'],353.679,72.151,25,5
CCCCCCCCN(CCCCCCCC)CCCCCCCC,C(Cl)(Cl)(Cl)Cl,"InChI=1/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3","InChI=1/CCl4/c2-1(3,4)5",-3.79,0.0,[-3.791],['CompSol Binary (entry number=51216)'],353.679,153.823,25,5
CCCCCCCCN(CCCCCCCC)CCCCCCCC,C(Cl)(Cl)Cl,"InChI=1/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3",InChI=1/CHCl3/c2-1(3)4/h1H,-3.59,0.0,[-3.5855],['CompSol Binary (entry number=51221)'],353.679,119.378,25,4
CCCCCN(CCCCC)CCCCC,CC(Cl)(Cl)Cl,"InChI=1/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3","InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3",-3.78,0.0,[-3.7833],['CompSol Binary (entry number=51226)'],227.436,133.405,16,5
CCCCCN(CCCCC)CCCCC,C(CCl)Cl,"InChI=1/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3",InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-3.76,0.0,[-3.7621],['CompSol Binary (entry number=51231)'],227.436,98.96,16,4
CCCCCN(CCCCC)CCCCC,C1CCCCC1,"InChI=1/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.01,0.0,[-4.015],['CompSol Binary (entry number=51236)'],227.436,84.162,16,6
CCCCCN(CCCCC)CCCCC,C(Cl)Cl,"InChI=1/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-2.99,0.0,[-2.9873],['CompSol Binary (entry number=51241)'],227.436,84.933,16,3
CCCCCN(CCCCC)CCCCC,CCCCCC,"InChI=1/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.67,0.0,[-3.6732],['CompSol Binary (entry number=51246)'],227.436,86.178,16,6
CCCCCN(CCCCC)CCCCC,CCCCC,"InChI=1/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.98,0.0,[-2.982],['CompSol Binary (entry number=51251)'],227.436,72.151,16,5
CCCCCN(CCCCC)CCCCC,C(Cl)(Cl)(Cl)Cl,"InChI=1/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3","InChI=1/CCl4/c2-1(3,4)5",-3.96,0.0,[-3.9648],['CompSol Binary (entry number=51256)'],227.436,153.823,16,5
CCCCCN(CCCCC)CCCCC,C(Cl)(Cl)Cl,"InChI=1/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3",InChI=1/CHCl3/c2-1(3)4/h1H,-3.82,0.0,[-3.8198],['CompSol Binary (entry number=51261)'],227.436,119.378,16,4
CCCCNCCCC,[HH],"InChI=1/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3",InChI=1/H2/h1H,1.48,0.0,[1.4792],['CompSol Binary (entry number=51289)'],129.247,2.016,9,0
CNC=O,CC(C)(C)Cl,"InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.02,0.0,[-3.0175],['CompSol Binary (entry number=52412)'],59.068,92.569,4,5
CCCCCCCCC,FS(F)(F)(F)(F)F,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/F6S/c1-7(2,3,4,5)6",-0.16,0.0,[-0.1554],['CompSol Binary (entry number=52559)'],128.259,146.055,9,7
CCCCCCCCC,C(C(F)(F)F)F,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C2H2F4/c3-1-2(4,5)6/h1H2",-0.76,0.0,[-0.758],['CompSol Binary (entry number=52561)'],128.259,102.03,9,6
CCCCCCCCC,CC(F)F,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C2H4F2/c1-2(3)4/h2H,1H3",-1.08,0.0,[-1.0759],['CompSol Binary (entry number=52569)'],128.259,66.05,9,4
CCCCCCCCC,CCC=C,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-2.43,0.0,[-2.4317],['CompSol Binary (entry number=52590)'],128.259,56.108,9,4
CCCCCCCCC,CC(F)(F)Cl,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C2H3ClF2/c1-2(3,4)5/h1H3",-1.74,0.0,[-1.7391],['CompSol Binary (entry number=52592)'],128.259,100.495,9,5
CCCCCCCCC,CC=C,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.7,0.0,[-1.6957],['CompSol Binary (entry number=52613)'],128.259,42.081,9,3
CCCCCCCCC,CC(C)C(C)C(C)C,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.87,0.001,"[-4.8703, -4.8714]","['CompSol Binary (entry number=52614)', 'CompSol Binary (entry number=52615)']",128.259,114.232,9,8
CCCCCCCCC,CC(C)CC(C)C,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.1,0.001,"[-4.0996, -4.1025]","['CompSol Binary (entry number=52616)', 'CompSol Binary (entry number=52617)']",128.259,100.205,9,7
CCCCCCCCC,CC(C)CCC(C)C,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.79,0.002,"[-4.7887, -4.7927]","['CompSol Binary (entry number=52618)', 'CompSol Binary (entry number=52619)']",128.259,114.232,9,8
CCCCCCCCC,CC(=C)C,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",-2.39,0.0,[-2.3916],['CompSol Binary (entry number=52628)'],128.259,56.108,9,4
CCCCCCCCC,CCCC(C)C,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.67,0.008,"[-3.6585, -3.6737]","['CompSol Binary (entry number=52630)', 'CompSol Binary (entry number=52631)']",128.259,86.178,9,6
CCCCCCCCC,CC(C)C,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-2.2,0.062,"[-2.2662, -2.1419]","['CompSol Binary (entry number=52635)', 'CompSol Binary (entry number=52637)']",128.259,58.124,9,4
CCCCCCCCC,CCCC,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.43,0.05,"[-2.4688, -2.4522, -2.3556]","['CompSol Binary (entry number=52663)', 'CompSol Binary (entry number=52664)', 'CompSol Binary (entry number=52666)']",128.259,58.124,9,4
CCCCCCCCC,C(F)(F)Cl,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",InChI=1/CHClF2/c2-1(3)4/h1H,-1.16,0.0,[-1.1614],['CompSol Binary (entry number=52685)'],128.259,86.468,9,4
CCCCCCCCC,CCCl,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C2H5Cl/c1-2-3/h2H2,1H3",-2.34,0.0,[-2.3355],['CompSol Binary (entry number=52689)'],128.259,64.515,9,3
CCCCCCCCC,C(C(F)(F)Cl)(F)(F)F,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C2ClF5/c3-1(4,5)2(6,7)8",-0.87,0.0,[-0.8744],['CompSol Binary (entry number=52693)'],128.259,154.465,9,8
CCCCCCCCC,C(F)(F)(F)Cl,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/CClF3/c2-1(3,4)5",-0.46,0.0,[-0.4591],['CompSol Binary (entry number=52697)'],128.259,104.458,9,5
CCCCCCCCC,C1CCCCC1,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.13,0.0,"[-4.1348, -4.1339]","['CompSol Binary (entry number=52701)', 'CompSol Binary (entry number=52702)']",128.259,84.162,9,6
CCCCCCCCC,C(F)(F)(Cl)Cl,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/CCl2F2/c2-1(3,4)5",-1.68,0.0,[-1.6817],['CompSol Binary (entry number=52704)'],128.259,120.913,9,5
CCCCCCCCC,C(F)F,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",InChI=1/CH2F2/c2-1-3/h1H2,-0.37,0.0,[-0.3723],['CompSol Binary (entry number=52708)'],128.259,52.023,9,3
CCCCCCCCC,CC,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",InChI=1/C2H6/c1-2/h1-2H3,-0.92,0.012,"[-0.9092, -0.9334]","['CompSol Binary (entry number=52712)', 'CompSol Binary (entry number=52715)']",128.259,30.07,9,2
CCCCCCCCC,C=C,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",InChI=1/C2H4/c1-2/h1-2H2,-0.6,0.014,"[-0.5848, -0.6122]","['CompSol Binary (entry number=52734)', 'CompSol Binary (entry number=52736)']",128.259,28.054,9,2
CCCCCCCCC,CCC1CCCCC1,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.31,0.001,"[-5.3122, -5.3151]","['CompSol Binary (entry number=52745)', 'CompSol Binary (entry number=52746)']",128.259,112.216,9,8
CCCCCCCCC,CCCCCCC,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.57,0.002,"[-4.5649, -4.5683]","['CompSol Binary (entry number=52757)', 'CompSol Binary (entry number=52758)']",128.259,100.205,9,7
CCCCCCCCC,CCCCCC,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.86,0.003,"[-3.8676, -3.8622]","['CompSol Binary (entry number=52761)', 'CompSol Binary (entry number=52763)']",128.259,86.178,9,6
CCCCCCCCC,C,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",InChI=1/CH4/h1H4,0.2,0.002,"[0.1955, 0.1987]","['CompSol Binary (entry number=52779)', 'CompSol Binary (entry number=52782)']",128.259,16.043,9,1
CCCCCCCCC,N#N,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",InChI=1/N2/c1-2,1.01,0.0,[1.0069],['CompSol Binary (entry number=52788)'],128.259,28.014,9,2
CCCCCCCCC,CCCCCCCC,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.23,0.016,"[-5.2435, -5.212]","['CompSol Binary (entry number=52789)', 'CompSol Binary (entry number=52790)']",128.259,114.232,9,8
CCCCCCCCC,O=O,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",InChI=1/O2/c1-2,0.73,0.0,[0.7281],['CompSol Binary (entry number=52791)'],128.259,31.998,9,2
CCCCCCCCC,C(C(F)(F)F)(F)F,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C2HF5/c3-1(4)2(5,6)7/h1H",-0.39,0.0,[-0.3906],['CompSol Binary (entry number=52793)'],128.259,120.02,9,7
CCCCCCCCC,CCCCC,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-3.18,0.002,"[-3.1791, -3.1749]","['CompSol Binary (entry number=52797)', 'CompSol Binary (entry number=52798)']",128.259,72.151,9,5
CCCCCCCCC,CCC,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.71,0.009,"[-1.715, -1.6962]","['CompSol Binary (entry number=52799)', 'CompSol Binary (entry number=52800)']",128.259,44.097,9,3
CCCCCCCCC,C(F)(F)(F)F,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/CF4/c2-1(3,4)5",0.8,0.004,"[0.8038, 0.7953]","['CompSol Binary (entry number=52815)', 'CompSol Binary (entry number=52818)']",128.259,88.003,9,5
CCCCCCCCC,C(F)(Cl)(Cl)Cl,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","InChI=1/CCl3F/c2-1(3,4)5",-2.83,0.0,[-2.8339],['CompSol Binary (entry number=52820)'],128.259,137.368,9,5
CCCCCCCCC,C(F)(F)F,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",InChI=1/CHF3/c2-1(3)4/h1H,0.06,0.0,[0.0637],['CompSol Binary (entry number=52824)'],128.259,70.013,9,4
CCCCCCCCC,O,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",InChI=1/H2O/h1H2,-0.53,0.0,[-0.5327],['CompSol Binary (entry number=52827)'],128.259,18.015,9,1
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CC(C)C(C)C(C)C,"InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.34,0.044,"[-3.3871, -3.2992]","['CompSol Binary (entry number=53187)', 'CompSol Binary (entry number=53188)']",438.052,114.232,26,8
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CC(C)CC(C)C,"InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.77,0.03,"[-2.7983, -2.7389]","['CompSol Binary (entry number=53189)', 'CompSol Binary (entry number=53190)']",438.052,100.205,26,7
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CC(C)CCC(C)C,"InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.22,0.045,"[-3.2701, -3.1798]","['CompSol Binary (entry number=53191)', 'CompSol Binary (entry number=53192)']",438.052,114.232,26,8
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CCCC(C)C,"InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.43,0.013,"[-2.4472, -2.4204]","['CompSol Binary (entry number=53193)', 'CompSol Binary (entry number=53194)']",438.052,86.178,26,6
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,C1CCCCC1,"InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.65,0.019,"[-2.6287, -2.6668]","['CompSol Binary (entry number=53195)', 'CompSol Binary (entry number=53196)']",438.052,84.162,26,6
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CCC1CCCCC1,"InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.5,0.039,"[-3.5395, -3.4613]","['CompSol Binary (entry number=53197)', 'CompSol Binary (entry number=53198)']",438.052,112.216,26,8
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CCCCCCC,"InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.98,0.034,"[-2.9488, -3.0167]","['CompSol Binary (entry number=53199)', 'CompSol Binary (entry number=53200)']",438.052,100.205,26,7
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CCCCCC,"InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.53,0.006,"[-2.5379, -2.5266]","['CompSol Binary (entry number=53201)', 'CompSol Binary (entry number=53202)']",438.052,86.178,26,6
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CCCCCCCCC,"InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-3.92,0.06,"[-3.9821, -3.8614]","['CompSol Binary (entry number=53203)', 'CompSol Binary (entry number=53204)']",438.052,128.259,26,9
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CCCCCCCC,"InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.45,0.048,"[-3.5026, -3.4067]","['CompSol Binary (entry number=53205)', 'CompSol Binary (entry number=53206)']",438.052,114.232,26,8
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,CCCCC,"InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.06,0.017,"[-2.0403, -2.0744]","['CompSol Binary (entry number=53207)', 'CompSol Binary (entry number=53208)']",438.052,72.151,26,5
CCCCCCCC,CC(C)(C)Cl,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.35,0.0,[-3.3532],['CompSol Binary (entry number=54093)'],114.232,92.569,8,5
CCCCCCCC,Br,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",InChI=1/BrH/h1H,-1.11,0.0,[-1.1093],['CompSol Binary (entry number=54328)'],114.232,80.912,8,1
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C(C(F)(F)F)F,"InChI=1/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","InChI=1/C2H2F4/c3-1-2(4,5)6/h1H2",-1.21,0.0,[-1.212],['CompSol Binary (entry number=54550)'],470.691000000001,102.03,33,6
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C(=C(F)F)(C(F)(F)F)F,"InChI=1/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","InChI=1/C3F6/c4-1(2(5)6)3(7,8)9",-0.41,0.0,[-0.4138],['CompSol Binary (entry number=54555)'],470.691000000001,150.021,33,9
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,CC(F)(Cl)Cl,"InChI=1/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","InChI=1/C2H3Cl2F/c1-2(3,4)5/h1H3",-2.89,0.0,[-2.891],['CompSol Binary (entry number=54565)'],470.691000000001,116.95,33,5
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,CC(F)F,"InChI=1/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","InChI=1/C2H4F2/c1-2(3)4/h2H,1H3",-1.37,0.0,[-1.3671],['CompSol Binary (entry number=54575)'],470.691000000001,66.05,33,4
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C(C(F)(F)Cl)(F)(F)Cl,"InChI=1/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","InChI=1/C2Cl2F4/c3-1(5,6)2(4,7)8",-1.63,0.0,[-1.6346],['CompSol Binary (entry number=54577)'],470.691000000001,170.92,33,8
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,CC(F)(F)Cl,"InChI=1/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","InChI=1/C2H3ClF2/c1-2(3,4)5/h1H3",-1.84,0.0,[-1.8377],['CompSol Binary (entry number=54584)'],470.691000000001,100.495,33,5
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C(C(F)(F)F)Cl,"InChI=1/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","InChI=1/C2H2ClF3/c3-1-2(4,5)6/h1H2",-2.41,0.0,[-2.4141],['CompSol Binary (entry number=54605)'],470.691000000001,118.485,33,6
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C(=C(F)F)Cl,"InChI=1/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",InChI=1/C2HClF2/c3-1-2(4)5/h1H,-1.77,0.0,[-1.7707],['CompSol Binary (entry number=54607)'],470.691000000001,98.479,33,5
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C(F)(F)Cl,"InChI=1/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",InChI=1/CHClF2/c2-1(3)4/h1H,-1.69,0.0,[-1.6874],['CompSol Binary (entry number=54619)'],470.691000000001,86.468,33,4
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,CCCl,"InChI=1/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","InChI=1/C2H5Cl/c1-2-3/h2H2,1H3",-2.56,0.0,[-2.555],['CompSol Binary (entry number=54627)'],470.691000000001,64.515,33,3
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C(F)(F)(F)Cl,"InChI=1/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","InChI=1/CClF3/c2-1(3,4)5",-0.03,0.0,[-0.0313],['CompSol Binary (entry number=54631)'],470.691000000001,104.458,33,5
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C(F)(F)(Cl)Cl,"InChI=1/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","InChI=1/CCl2F2/c2-1(3,4)5",-1.36,0.0,[-1.3552],['CompSol Binary (entry number=54634)'],470.691000000001,120.913,33,5
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C,"InChI=1/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",InChI=1/CH4/h1H4,0.59,0.0,[0.5897],['CompSol Binary (entry number=54645)'],470.691000000001,16.043,33,1
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C(C(F)(F)F)(F)F,"InChI=1/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","InChI=1/C2HF5/c3-1(4)2(5,6)7/h1H",-0.79,0.0,[-0.7864],['CompSol Binary (entry number=54647)'],470.691000000001,120.02,33,7
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C(F)(F)(F)F,"InChI=1/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","InChI=1/CF4/c2-1(3,4)5",1.4,0.0,[1.403],['CompSol Binary (entry number=54654)'],470.691000000001,88.003,33,5
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C(F)(Cl)(Cl)Cl,"InChI=1/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","InChI=1/CCl3F/c2-1(3,4)5",-2.65,0.0,[-2.6513],['CompSol Binary (entry number=54662)'],470.691000000001,137.368,33,5
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,C(F)(F)F,"InChI=1/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",InChI=1/CHF3/c2-1(3)4/h1H,-0.46,0.0,[-0.4587],['CompSol Binary (entry number=54670)'],470.691000000001,70.013,33,4
C1CO1,CC,InChI=1/C2H4O/c1-2-3-1/h1-2H2,InChI=1/C2H6/c1-2/h1-2H3,-0.88,0.0,[-0.8799],['CompSol Binary (entry number=54736)'],44.053,30.07,3,2
C1CO1,C,InChI=1/C2H4O/c1-2-3-1/h1-2H2,InChI=1/CH4/h1H4,0.14,0.0,[0.1443],['CompSol Binary (entry number=54739)'],44.053,16.043,3,1
C1CO1,N#N,InChI=1/C2H4O/c1-2-3-1/h1-2H2,InChI=1/N2/c1-2,0.9,0.0,[0.895],['CompSol Binary (entry number=54742)'],44.053,28.014,3,2
OCCCOCCCO,C=CC=C,"InChI=1/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2","InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-1.73,0.0,[-1.7317],['CompSol Binary (entry number=54781)'],134.175,54.092,9,4
OCCCOCCCO,CC=C,"InChI=1/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-0.76,0.0,[-0.7571],['CompSol Binary (entry number=54784)'],134.175,42.081,9,3
OCCCOCCCO,CC#C,"InChI=1/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2","InChI=1/C3H4/c1-3-2/h1H,2H3",-1.53,0.0,[-1.527],['CompSol Binary (entry number=54787)'],134.175,40.065,9,3
OCCCOCCCO,CC(C)C,"InChI=1/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-0.87,0.0,[-0.8747],['CompSol Binary (entry number=54790)'],134.175,58.124,9,4
OCCCOCCCO,CCCC,"InChI=1/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-1.24,0.0,[-1.237],['CompSol Binary (entry number=54793)'],134.175,58.124,9,4
OCCCOCCCO,C(=O)=O,"InChI=1/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2",InChI=1/CO2/c2-1-3,-0.25,0.0,[-0.2533],['CompSol Binary (entry number=54796)'],134.175,44.009,9,3
OCCCOCCCO,CC,"InChI=1/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2",InChI=1/C2H6/c1-2/h1-2H3,0.04,0.0,[0.0354],['CompSol Binary (entry number=54799)'],134.175,30.07,9,2
OCCCOCCCO,C=C,"InChI=1/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2",InChI=1/C2H4/c1-2/h1-2H2,0.06,0.0,[0.0561],['CompSol Binary (entry number=54802)'],134.175,28.054,9,2
OCCCOCCCO,S,"InChI=1/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2",InChI=1/H2S/h1H2,-1.24,0.0,[-1.2396],['CompSol Binary (entry number=54805)'],134.175,34.083,9,1
OCCCOCCCO,C,"InChI=1/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2",InChI=1/CH4/h1H4,1.22,0.0,[1.2181],['CompSol Binary (entry number=54808)'],134.175,16.043,9,1
OCCCOCCCO,CCC,"InChI=1/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-0.57,0.0,[-0.5651],['CompSol Binary (entry number=54811)'],134.175,44.097,9,3
CCCCCCCCCCCCCCC,FS(F)(F)(F)(F)F,"InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3","InChI=1/F6S/c1-7(2,3,4,5)6",0.18,0.0,[0.1839],['CompSol Binary (entry number=54939)'],212.421,146.055,15,7
CCCCCCCCCCCCCCC,CCCC,"InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.24,0.0,[-2.2449],['CompSol Binary (entry number=54959)'],212.421,58.124,15,4
CCCCCCCCCCCCCCC,C,"InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3",InChI=1/CH4/h1H4,0.38,0.0,[0.3779],['CompSol Binary (entry number=54973)'],212.421,16.043,15,1
CCCCCCCCCCCCCCC,N#N,"InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3",InChI=1/N2/c1-2,1.27,0.0,[1.2697],['CompSol Binary (entry number=54978)'],212.421,28.014,15,2
CCCCCCCCCCCCCCC,O=O,"InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3",InChI=1/O2/c1-2,0.92,0.0,[0.9152],['CompSol Binary (entry number=54982)'],212.421,31.998,15,2
CCCCCCCCCCCCCCC,CCC,"InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.48,0.0,[-1.4765],['CompSol Binary (entry number=54986)'],212.421,44.097,15,3
CCCCCCCCCCCCCCC,C(F)(F)(F)F,"InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3","InChI=1/CF4/c2-1(3,4)5",1.1,0.0,[1.0992],['CompSol Binary (entry number=54989)'],212.421,88.003,15,5
CCCCC,C1COCCO1,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.02,0.0,[-4.0164],['CompSol Binary (entry number=55042)'],72.151,88.106,5,6
CCCCC,CCC=C,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",-2.53,0.0,[-2.5284],['CompSol Binary (entry number=55043)'],72.151,56.108,5,4
CCCCC,CC=C,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-1.79,0.0,[-1.7928],['CompSol Binary (entry number=55045)'],72.151,42.081,5,3
CCCCC,CC(C)C(C)C(C)C,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-5.05,0.021,"[-5.0667, -5.0249]","['CompSol Binary (entry number=55046)', 'CompSol Binary (entry number=55047)']",72.151,114.232,5,8
CCCCC,CC(C)CC(C)C,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-4.33,0.015,"[-4.3126, -4.3435]","['CompSol Binary (entry number=55048)', 'CompSol Binary (entry number=55049)']",72.151,100.205,5,7
CCCCC,CC(C)CCC(C)C,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-5.01,0.02,"[-4.989, -5.0297]","['CompSol Binary (entry number=55050)', 'CompSol Binary (entry number=55051)']",72.151,114.232,5,8
CCCCC,CCC(=O)C,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.41,0.0,[-3.4111],['CompSol Binary (entry number=55053)'],72.151,72.107,5,5
CCCCC,CC(=C)C,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",-2.49,0.0,[-2.4872],['CompSol Binary (entry number=55060)'],72.151,56.108,5,4
CCCCC,CCCC(C)C,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.93,0.008,"[-3.94, -3.9239]","['CompSol Binary (entry number=55064)', 'CompSol Binary (entry number=55065)']",72.151,86.178,5,6
CCCCC,CC(C)C,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-2.38,0.0,[-2.3835],['CompSol Binary (entry number=55066)'],72.151,58.124,5,4
CCCCC,CCCC,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.61,0.0,[-2.6056],['CompSol Binary (entry number=55113)'],72.151,58.124,5,4
CCCCC,C1CCCCC1,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.25,0.018,"[-4.2643, -4.2281]","['CompSol Binary (entry number=55128)', 'CompSol Binary (entry number=55129)']",72.151,84.162,5,6
CCCCC,C(Cl)Cl,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-3.09,0.0,[-3.0944],['CompSol Binary (entry number=55130)'],72.151,84.933,5,3
CCCCC,CC,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",InChI=1/C2H6/c1-2/h1-2H3,-1.01,0.0,[-1.0078],['CompSol Binary (entry number=55131)'],72.151,30.07,5,2
CCCCC,C=C,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",InChI=1/C2H4/c1-2/h1-2H2,-0.69,0.0,[-0.6931],['CompSol Binary (entry number=55140)'],72.151,28.054,5,2
CCCCC,CCC1CCCCC1,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-5.41,0.019,"[-5.3874, -5.4245]","['CompSol Binary (entry number=55141)', 'CompSol Binary (entry number=55142)']",72.151,112.216,5,8
CCCCC,CCCCCCC,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-4.77,0.011,"[-4.7588, -4.781]","['CompSol Binary (entry number=55148)', 'CompSol Binary (entry number=55149)']",72.151,100.205,5,7
CCCCC,CCCCCC,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-4.11,0.033,"[-4.0553, -4.1313, -4.1382, -4.0981]","['CompSol Binary (entry number=55150)', 'CompSol Binary (entry number=55151)', 'CompSol Binary (entry number=55152)', 'CompSol Binary (entry number=55155)']",72.151,86.178,5,6
CCCCC,CC1=CC=CC=C1,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.75,0.025,"[-4.7208, -4.7705]","['CompSol Binary (entry number=55187)', 'CompSol Binary (entry number=55189)']",72.151,92.141,5,7
CCCCC,C[N+](=O)[O-],"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",InChI=1/CH3NO2/c1-2(3)4/h1H3,-2.7,0.0,[-2.6974],['CompSol Binary (entry number=55210)'],72.151,61.04,5,4
CCCCC,CCCCCCCCC,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-6.12,0.004,"[-6.1132, -6.1211]","['CompSol Binary (entry number=55211)', 'CompSol Binary (entry number=55212)']",72.151,128.259,5,9
CCCCC,CCCCCCCC,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-5.43,0.015,"[-5.4512, -5.4349, -5.4151]","['CompSol Binary (entry number=55217)', 'CompSol Binary (entry number=55218)', 'CompSol Binary (entry number=55219)']",72.151,114.232,5,8
CCCCC,CCC,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.81,0.0,[-1.8112],['CompSol Binary (entry number=55220)'],72.151,44.097,5,3
CCCCC,O,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",InChI=1/H2O/h1H2,-0.64,0.051,"[-0.5937, -0.6952]","['CompSol Binary (entry number=55243)', 'CompSol Binary (entry number=55244)']",72.151,18.015,5,1
C(CC#N)CC#N,CC(=C)C=C,InChI=1/C5H6N2/c6-4-2-1-3-5-7/h1-3H2,"InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.06,0.0,[-2.0617],['CompSol Binary (entry number=55281)'],94.117,68.119,7,5
C(CC#N)CC#N,CC=C(C)C,InChI=1/C5H6N2/c6-4-2-1-3-5-7/h1-3H2,"InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-1.67,0.0,[-1.6725],['CompSol Binary (entry number=55282)'],94.117,70.135,7,5
C(CC#N)CC#N,C1=CC=CC=C1,InChI=1/C5H6N2/c6-4-2-1-3-5-7/h1-3H2,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.59,0.0,[-3.5908],['CompSol Binary (entry number=55303)'],94.117,78.114,7,6
C(CC#N)CC#N,C1CCCCC1,InChI=1/C5H6N2/c6-4-2-1-3-5-7/h1-3H2,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.17,0.0,[-2.1731],['CompSol Binary (entry number=55308)'],94.117,84.162,7,6
C(CC#N)CC#N,CCCCCC,InChI=1/C5H6N2/c6-4-2-1-3-5-7/h1-3H2,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.5,0.0,[-1.504],['CompSol Binary (entry number=55325)'],94.117,86.178,7,6
CCCCC#N,CC(=C)C=C,"InChI=1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3","InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-3.06,0.0,[-3.0586],['CompSol Binary (entry number=55342)'],83.134,68.119,6,5
CCCCC#N,CC=C(C)C,"InChI=1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3","InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-2.9,0.0,[-2.9044],['CompSol Binary (entry number=55343)'],83.134,70.135,6,5
CCCCC#N,C1=CC=CC=C1,"InChI=1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.42,0.0,[-4.4238],['CompSol Binary (entry number=55344)'],83.134,78.114,6,6
CCCCC#N,C1CCCCC1,"InChI=1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.58,0.0,[-3.5783],['CompSol Binary (entry number=55345)'],83.134,84.162,6,6
CCCCC#N,CCCCCC,"InChI=1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.27,0.0,[-3.2689],['CompSol Binary (entry number=55346)'],83.134,86.178,6,6
CCOP(=O)(OCC)OCC,C1COCCO1,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.63,0.0,[-4.63],['CompSol Binary (entry number=55832)'],182.156,88.106,11,6
CCOP(=O)(OCC)OCC,CCCCO,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-6.0,0.0,[-6.0036],['CompSol Binary (entry number=55833)'],182.156,74.123,11,5
CCOP(=O)(OCC)OCC,CCCO,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-5.39,0.0,[-5.3885],['CompSol Binary (entry number=55834)'],182.156,60.096,11,4
CCOP(=O)(OCC)OCC,CCC(=O)C,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.1,0.0,[-4.1021],['CompSol Binary (entry number=55836)'],182.156,72.107,11,5
CCOP(=O)(OCC)OCC,CC(C)CO,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-5.79,0.0,[-5.7901],['CompSol Binary (entry number=55837)'],182.156,74.123,11,5
CCOP(=O)(OCC)OCC,CC(C)O,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-4.97,0.0,[-4.9686],['CompSol Binary (entry number=55839)'],182.156,60.096,11,4
CCOP(=O)(OCC)OCC,CC(=O)C,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.64,0.0,[-3.6421],['CompSol Binary (entry number=55840)'],182.156,58.08,11,4
CCOP(=O)(OCC)OCC,CC(C)CC(=O)C,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3",-4.94,0.0,[-4.9397],['CompSol Binary (entry number=55841)'],182.156,100.161,11,7
CCOP(=O)(OCC)OCC,CCOC(=O)C,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-4.13,0.0,[-4.1282],['CompSol Binary (entry number=55842)'],182.156,88.106,11,6
CCOP(=O)(OCC)OCC,CC(=O)OC,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.75,0.0,[-3.7536],['CompSol Binary (entry number=55843)'],182.156,74.079,11,5
CCOP(=O)(OCC)OCC,CCO,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.76,0.0,[-4.7636],['CompSol Binary (entry number=55847)'],182.156,46.069,11,3
CCOP(=O)(OCC)OCC,CO,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3","InChI=1/CH4O/c1-2/h2H,1H3",-4.38,0.0,[-4.3811],['CompSol Binary (entry number=55851)'],182.156,32.042,11,2
COP(=O)(OC)OC,CCC(=O)C,"InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.41,0.0,[-4.4051],['CompSol Binary (entry number=55856)'],140.075,72.107,8,5
COP(=O)(OC)OC,CC(=O)C,"InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.97,0.0,[-3.9712],['CompSol Binary (entry number=55858)'],140.075,58.08,8,4
COP(=O)(OC)OC,CCOC(=O)C,"InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-4.28,0.0,[-4.2841],['CompSol Binary (entry number=55859)'],140.075,88.106,8,6
COP(=O)(OC)OC,CC(=O)OC,"InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.94,0.0,[-3.9422],['CompSol Binary (entry number=55860)'],140.075,74.079,8,5
COP(=O)(OC)OC,CCO,"InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.98,0.0,[-4.9805],['CompSol Binary (entry number=55864)'],140.075,46.069,8,3
COP(=O)(OC)OC,CO,"InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3","InChI=1/CH4O/c1-2/h2H,1H3",-4.68,0.0,[-4.6791],['CompSol Binary (entry number=55867)'],140.075,32.042,8,2
C1CCNCC1,C1CCCCC1,"InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.32,0.009,"[-4.3265, -4.3076]","['CompSol Binary (entry number=55917)', 'CompSol Binary (entry number=55918)']",85.15,84.162,6,6
C1CCNCC1,[HH],"InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",InChI=1/H2/h1H,1.63,0.0,[1.6268],['CompSol Binary (entry number=55919)'],85.15,2.016,6,0
CCC,O,"InChI=1/C3H8/c1-3-2/h3H2,1-2H3",InChI=1/H2O/h1H2,-0.66,0.0,[-0.6628],['CompSol Binary (entry number=56031)'],44.097,18.015,3,1
CCC#N,CCCCCC=C,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-4.05,0.0,[-4.0453],['CompSol Binary (entry number=56072)'],55.08,98.189,4,7
CCC#N,CCCCC=C,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.49,0.0,[-3.4859],['CompSol Binary (entry number=56074)'],55.08,84.162,4,6
CCC#N,CCCCCCC=C,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-4.66,0.0,[-4.655],['CompSol Binary (entry number=56075)'],55.08,112.216,4,8
CCC#N,CCCC=C,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",-2.86,0.0,[-2.8606],['CompSol Binary (entry number=56077)'],55.08,70.135,4,5
CCC#N,CC(C)C(C)C(C)C,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.86,0.0,[-3.8591],['CompSol Binary (entry number=56080)'],55.08,114.232,4,8
CCC#N,CC(C)CC(C)C,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.18,0.0,[-3.1767],['CompSol Binary (entry number=56081)'],55.08,100.205,4,7
CCC#N,CC(C)CCC(C)C,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.76,0.0,[-3.7606],['CompSol Binary (entry number=56082)'],55.08,114.232,4,8
CCC#N,CCCC(C)C,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.84,0.0,[-2.8384],['CompSol Binary (entry number=56098)'],55.08,86.178,4,6
CCC#N,C1=CC=CC=C1,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.47,0.049,"[-4.5235, -4.4258]","['CompSol Binary (entry number=56107)', 'CompSol Binary (entry number=56109)']",55.08,78.114,4,6
CCC#N,C1CCCCC1,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.57,0.198,"[-3.7664, -3.3712]","['CompSol Binary (entry number=56114)', 'CompSol Binary (entry number=56118)']",55.08,84.162,4,6
CCC#N,CCC1=CC=CC=C1,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-5.78,0.0,[-5.7832],['CompSol Binary (entry number=56123)'],55.08,106.168,4,8
CCC#N,CCC1CCCCC1,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.51,0.19,"[-4.6969, -4.3171]","['CompSol Binary (entry number=56124)', 'CompSol Binary (entry number=56125)']",55.08,112.216,4,8
CCC#N,CCCCCC,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.13,0.154,"[-3.3451, -3.0, -3.0415]","['CompSol Binary (entry number=56129)', 'CompSol Binary (entry number=56130)', 'CompSol Binary (entry number=56132)']",55.08,86.178,4,6
CCC#N,CCI,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.94,0.0,[-3.9448],['CompSol Binary (entry number=56136)'],55.08,155.966,4,3
CCC#N,CC1=CC=CC=C1,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-5.16,0.0,[-5.1601],['CompSol Binary (entry number=56139)'],55.08,92.141,4,7
CCC#N,CC1CCCCC1,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-4.07,0.0,[-4.07],['CompSol Binary (entry number=56140)'],55.08,98.189,4,7
CCC#N,CCN(CC)CC,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",-4.03,0.0,[-4.0311],['CompSol Binary (entry number=56141)'],55.08,101.193,4,7
CCC#N,CCCCCCCCC,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-4.68,0.0,[-4.678],['CompSol Binary (entry number=56143)'],55.08,128.259,4,9
CCC#N,CCCCC,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.59,0.109,"[-2.7022, -2.484]","['CompSol Binary (entry number=56147)', 'CompSol Binary (entry number=56148)']",55.08,72.151,4,5
C1=CC=NC=C1,CC(C)C(C)C(C)C,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-4.17,0.031,"[-4.1383, -4.2007]","['CompSol Binary (entry number=56408)', 'CompSol Binary (entry number=56409)']",79.102,114.232,6,8
C1=CC=NC=C1,CC(C)CC(C)C,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-3.4,0.031,"[-3.4344, -3.3729]","['CompSol Binary (entry number=56410)', 'CompSol Binary (entry number=56411)']",79.102,100.205,6,7
C1=CC=NC=C1,CC(C)CCC(C)C,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-4.06,0.018,"[-4.0776, -4.0411]","['CompSol Binary (entry number=56412)', 'CompSol Binary (entry number=56413)']",79.102,114.232,6,8
C1=CC=NC=C1,CCCC(C)C,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-3.06,0.037,"[-3.0936, -3.0197]","['CompSol Binary (entry number=56420)', 'CompSol Binary (entry number=56421)']",79.102,86.178,6,6
C1=CC=NC=C1,C1=CC=CC=C1,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.51,0.0,[-4.5097],['CompSol Binary (entry number=56461)'],79.102,78.114,6,6
C1=CC=NC=C1,C1CCCCC1,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.75,0.036,"[-3.7146, -3.7876]","['CompSol Binary (entry number=56471)', 'CompSol Binary (entry number=56472)']",79.102,84.162,6,6
C1=CC=NC=C1,CCC1CCCCC1,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-4.73,0.002,"[-4.7373, -4.7323]","['CompSol Binary (entry number=56476)', 'CompSol Binary (entry number=56477)']",79.102,112.216,6,8
C1=CC=NC=C1,CCCCCCC,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.9,0.033,"[-3.8644, -3.9311]","['CompSol Binary (entry number=56478)', 'CompSol Binary (entry number=56479)']",79.102,100.205,6,7
C1=CC=NC=C1,CCCCCC,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.27,0.036,"[-3.315, -3.2574, -3.2275]","['CompSol Binary (entry number=56481)', 'CompSol Binary (entry number=56482)', 'CompSol Binary (entry number=56485)']",79.102,86.178,6,6
C1=CC=NC=C1,CCCCCCCCC,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-5.13,0.03,"[-5.1567, -5.0973]","['CompSol Binary (entry number=56527)', 'CompSol Binary (entry number=56528)']",79.102,128.259,6,9
C1=CC=NC=C1,CCCCC,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.64,0.025,"[-2.6198, -2.6698]","['CompSol Binary (entry number=56533)', 'CompSol Binary (entry number=56535)']",79.102,72.151,6,5
C1=CC=NC=C1,O=S=O,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,InChI=1/O2S/c1-3-2,-4.82,0.0,[-4.8243],['CompSol Binary (entry number=56540)'],79.102,64.065,6,3
C1CCNC1,C1CCCCC1,"InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-4.04,0.0,[-4.0421],['CompSol Binary (entry number=56585)'],71.123,84.162,5,6
C1CCNC1,[HH],"InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",InChI=1/H2/h1H,1.62,0.0,[1.6204],['CompSol Binary (entry number=56590)'],71.123,2.016,5,0
C1=CC=C2C(=C1)C=CC=N2,C(CCl)Cl,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-4.54,0.0,[-4.5432],['CompSol Binary (entry number=56605)'],129.162,98.96,10,4
C1=CC=C2C(=C1)C=CC=N2,C1C=CC=C1,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C5H6/c1-2-4-5-3-1/h1-4H,5H2",-2.88,0.0,[-2.8799],['CompSol Binary (entry number=56606)'],129.162,66.103,10,5
C1=CC=C2C(=C1)C=CC=N2,C1COCCO1,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-4.87,0.0,[-4.867],['CompSol Binary (entry number=56608)'],129.162,88.106,10,6
C1=CC=C2C(=C1)C=CC=N2,CCCCl,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3",-3.35,0.0,[-3.3521],['CompSol Binary (entry number=56609)'],129.162,78.542,10,4
C1=CC=C2C(=C1)C=CC=N2,CC(C)OC(C)C,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",-3.45,0.0,[-3.447],['CompSol Binary (entry number=56623)'],129.162,102.177,10,7
C1=CC=C2C(=C1)C=CC=N2,CCC(=O)C,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-4.15,0.144,"[-4.008, -4.2966]","['CompSol Binary (entry number=56628)', 'CompSol Binary (entry number=56630)']",129.162,72.107,10,5
C1=CC=C2C(=C1)C=CC=N2,CC(C)(C)Cl,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.18,0.0,[-3.1795],['CompSol Binary (entry number=56631)'],129.162,92.569,10,5
C1=CC=C2C(=C1)C=CC=N2,CC(=C)C=C,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.82,0.0,[-2.8245],['CompSol Binary (entry number=56632)'],129.162,68.119,10,5
C1=CC=C2C(=C1)C=CC=N2,CC(=O)C,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.62,0.006,"[-3.6128, -3.6245]","['CompSol Binary (entry number=56638)', 'CompSol Binary (entry number=56640)']",129.162,58.08,10,4
C1=CC=C2C(=C1)C=CC=N2,CCOC(=O)C,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-4.07,0.09,"[-3.9848, -4.1652]","['CompSol Binary (entry number=56651)', 'CompSol Binary (entry number=56652)']",129.162,88.106,10,6
C1=CC=C2C(=C1)C=CC=N2,CC(=O)OC,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.51,0.0,[-3.5092],['CompSol Binary (entry number=56653)'],129.162,74.079,10,5
C1=CC=C2C(=C1)C=CC=N2,CC#N,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,InChI=1/C2H3N/c1-2-3/h1H3,-3.98,0.0,[-3.9796],['CompSol Binary (entry number=56655)'],129.162,41.053,10,3
C1=CC=C2C(=C1)C=CC=N2,C1=CC=CC=C1,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.31,0.082,"[-4.3913, -4.2268]","['CompSol Binary (entry number=56657)', 'CompSol Binary (entry number=56663)']",129.162,78.114,10,6
C1=CC=C2C(=C1)C=CC=N2,CCBr,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C2H5Br/c1-2-3/h2H2,1H3",-3.31,0.0,[-3.3053],['CompSol Binary (entry number=56667)'],129.162,108.966,10,3
C1=CC=C2C(=C1)C=CC=N2,C1CCCCC1,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.61,0.11,"[-3.7218, -3.5016]","['CompSol Binary (entry number=56692)', 'CompSol Binary (entry number=56695)']",129.162,84.162,10,6
C1=CC=C2C(=C1)C=CC=N2,C1CCCC1,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-3.21,0.0,[-3.2087],['CompSol Binary (entry number=56698)'],129.162,70.135,10,5
C1=CC=C2C(=C1)C=CC=N2,CCO,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-4.53,0.193,"[-4.3396, -4.725]","['CompSol Binary (entry number=56701)', 'CompSol Binary (entry number=56702)']",129.162,46.069,10,3
C1=CC=C2C(=C1)C=CC=N2,CCCCCCC,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.86,0.0,[-3.8609],['CompSol Binary (entry number=56705)'],129.162,100.205,10,7
C1=CC=C2C(=C1)C=CC=N2,CCCCCC,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.1,0.096,"[-3.0029, -3.195]","['CompSol Binary (entry number=56714)', 'CompSol Binary (entry number=56717)']",129.162,86.178,10,6
C1=CC=C2C(=C1)C=CC=N2,CCI,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.93,0.0,[-3.9301],['CompSol Binary (entry number=56724)'],129.162,155.966,10,3
C1=CC=C2C(=C1)C=CC=N2,CI,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,InChI=1/CH3I/c1-2/h1H3,-3.4,0.0,[-3.3956],['CompSol Binary (entry number=56725)'],129.162,141.939,10,2
C1=CC=C2C(=C1)C=CC=N2,CO,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/CH4O/c1-2/h2H,1H3",-4.19,0.166,"[-4.3539, -4.0223]","['CompSol Binary (entry number=56726)', 'CompSol Binary (entry number=56728)']",129.162,32.042,10,2
C1=CC=C2C(=C1)C=CC=N2,CC1=CC=CC=C1,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.82,0.0,[-4.8197],['CompSol Binary (entry number=56730)'],129.162,92.141,10,7
C1=CC=C2C(=C1)C=CC=N2,C[N+](=O)[O-],InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.72,0.0,[-4.7236],['CompSol Binary (entry number=56739)'],129.162,61.04,10,4
C1=CC=C2C(=C1)C=CC=N2,CCCCCCCC,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-4.22,0.0,[-4.2213],['CompSol Binary (entry number=56746)'],129.162,114.232,10,8
C1=CC=C2C(=C1)C=CC=N2,CCCCC,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.54,0.0,[-2.5422],['CompSol Binary (entry number=56751)'],129.162,72.151,10,5
C1=CC=C2C(=C1)C=CC=N2,C(Cl)(Cl)(Cl)Cl,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,"InChI=1/CCl4/c2-1(3,4)5",-4.07,0.0,[-4.0656],['CompSol Binary (entry number=56757)'],129.162,153.823,10,5
C1=CC=C2C(=C1)C=CC=N2,C(Cl)(Cl)Cl,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,InChI=1/CHCl3/c2-1(3)4/h1H,-4.41,0.0,[-4.4078],['CompSol Binary (entry number=56759)'],129.162,119.378,10,4
CS(=O)C,FS(F)(F)(F)(F)F,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/F6S/c1-7(2,3,4,5)6",-0.05,0.0,[-0.0524],['CompSol Binary (entry number=56781)'],78.136,146.055,4,7
CS(=O)C,CCOCC,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",-2.2,0.0,[-2.1983],['CompSol Binary (entry number=56785)'],78.136,74.123,4,5
CS(=O)C,C=CC=C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",-1.8,0.0,[-1.8018],['CompSol Binary (entry number=56793)'],78.136,54.092,4,4
CS(=O)C,C=CCCC=C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2",-2.74,0.0,[-2.7391],['CompSol Binary (entry number=56805)'],78.136,82.146,4,6
CS(=O)C,CCCCCC=C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-2.51,0.0,[-2.5094],['CompSol Binary (entry number=56806)'],78.136,98.189,4,7
CS(=O)C,CCCCCC#C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3",-3.95,0.09,"[-3.8575, -4.0366]","['CompSol Binary (entry number=56807)', 'CompSol Binary (entry number=56808)']",78.136,96.173,4,7
CS(=O)C,CCCCC=C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-2.1,0.0,[-2.0974],['CompSol Binary (entry number=56809)'],78.136,84.162,4,6
CS(=O)C,CCCCC#C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",-3.55,0.114,"[-3.6588, -3.4313]","['CompSol Binary (entry number=56816)', 'CompSol Binary (entry number=56817)']",78.136,82.146,4,6
CS(=O)C,CC1=CC=C(C=C1)C(C)C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3",-5.55,0.0,[-5.5454],['CompSol Binary (entry number=56818)'],78.136,134.222,4,10
CS(=O)C,CCCCCCC=C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3",-3.04,0.0,[-3.0428],['CompSol Binary (entry number=56822)'],78.136,112.216,4,8
CS(=O)C,CCCCCCC#C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3",-4.42,0.066,"[-4.4891, -4.3567]","['CompSol Binary (entry number=56823)', 'CompSol Binary (entry number=56824)']",78.136,110.2,4,8
CS(=O)C,CC=C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",-0.78,0.0,[-0.7782],['CompSol Binary (entry number=56832)'],78.136,42.081,4,3
CS(=O)C,CC#C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C3H4/c1-3-2/h1H,2H3",-2.14,0.0,[-2.1443],['CompSol Binary (entry number=56833)'],78.136,40.065,4,3
CS(=O)C,CC(C)C(C)C(C)C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-2.63,0.029,"[-2.6013, -2.6584]","['CompSol Binary (entry number=56839)', 'CompSol Binary (entry number=56840)']",78.136,114.232,4,8
CS(=O)C,CC(C)CC(C)C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.03,0.058,"[-1.9674, -2.084]","['CompSol Binary (entry number=56841)', 'CompSol Binary (entry number=56842)']",78.136,100.205,4,7
CS(=O)C,CC(C)CCC(C)C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-2.41,0.023,"[-2.3869, -2.4322]","['CompSol Binary (entry number=56843)', 'CompSol Binary (entry number=56844)']",78.136,114.232,4,8
CS(=O)C,CC(=C)C=C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",-2.38,0.0,[-2.375],['CompSol Binary (entry number=56866)'],78.136,68.119,4,5
CS(=O)C,CC=C(C)C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",-1.97,0.0,[-1.9725],['CompSol Binary (entry number=56868)'],78.136,70.135,4,5
CS(=O)C,CCCC(C)C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-1.78,0.012,"[-1.7894, -1.7662]","['CompSol Binary (entry number=56869)', 'CompSol Binary (entry number=56870)']",78.136,86.178,4,6
CS(=O)C,CC(C)C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",-0.53,0.0,[-0.5271],['CompSol Binary (entry number=56874)'],78.136,58.124,4,4
CS(=O)C,CC(=O)C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.67,0.076,"[-3.591, -3.7438]","['CompSol Binary (entry number=56881)', 'CompSol Binary (entry number=56882)']",78.136,58.08,4,4
CS(=O)C,C=CC1CCC=CC1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2",-3.97,0.0,[-3.9652],['CompSol Binary (entry number=56895)'],78.136,108.184,4,8
CS(=O)C,CCOC(=O)C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.88,0.003,"[-3.8815, -3.8874]","['CompSol Binary (entry number=56902)', 'CompSol Binary (entry number=56903)']",78.136,88.106,4,6
CS(=O)C,CC(=O)OC,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.53,0.0,[-3.5276],['CompSol Binary (entry number=56904)'],78.136,74.079,4,5
CS(=O)C,C1=CC=CC=C1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-3.96,0.037,"[-4.032, -3.9454, -3.9338, -3.9338, -3.9676]","['CompSol Binary (entry number=56920)', 'CompSol Binary (entry number=56926)', 'CompSol Binary (entry number=56931)', 'CompSol Binary (entry number=56946)', 'CompSol Binary (entry number=56951)']",78.136,78.114,4,6
CS(=O)C,C(Cl)(Cl)(Cl)Br,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/CBrCl3/c2-1(3,4)5",-4.78,0.0,[-4.7811],['CompSol Binary (entry number=56954)'],78.136,198.274,4,5
CS(=O)C,CCCC,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-0.99,0.0,[-0.9868],['CompSol Binary (entry number=56958)'],78.136,58.124,4,4
CS(=O)C,C(=O)=O,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/CO2/c2-1-3,-0.69,0.007,"[-0.6962, -0.6906, -0.6797, -0.6984]","['CompSol Binary (entry number=56962)', 'CompSol Binary (entry number=56963)', 'CompSol Binary (entry number=56964)', 'CompSol Binary (entry number=56965)']",78.136,44.009,4,3
CS(=O)C,C1CCCCCC1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2,-3.1,0.0,[-3.0984],['CompSol Binary (entry number=56980)'],78.136,98.189,4,7
CS(=O)C,C1CCCCC1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.5,0.076,"[-2.4443, -2.4057, -2.5597, -2.4797, -2.4739, -2.6329]","['CompSol Binary (entry number=56982)', 'CompSol Binary (entry number=56986)', 'CompSol Binary (entry number=56995)', 'CompSol Binary (entry number=56997)', 'CompSol Binary (entry number=57002)', 'CompSol Binary (entry number=57005)']",78.136,84.162,4,6
CS(=O)C,C1CCC=CC1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",-3.13,0.0,[-3.1293],['CompSol Binary (entry number=57015)'],78.136,82.146,4,6
CS(=O)C,C1CCCCCCC1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2,-3.85,0.06,"[-3.7904, -3.9096]","['CompSol Binary (entry number=57017)', 'CompSol Binary (entry number=57018)']",78.136,112.216,4,8
CS(=O)C,C1CC=CC1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2",-2.72,0.0,[-2.7225],['CompSol Binary (entry number=57020)'],78.136,68.119,4,5
CS(=O)C,C(Cl)Cl,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/CH2Cl2/c2-1-3/h1H2,-4.13,0.0,[-4.131],['CompSol Binary (entry number=57029)'],78.136,84.933,4,3
CS(=O)C,CC,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/C2H6/c1-2/h1-2H3,0.07,0.0,[0.0696],['CompSol Binary (entry number=57030)'],78.136,30.07,4,2
CS(=O)C,C=C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/C2H4/c1-2/h1-2H2,-0.05,0.002,"[-0.0566, -0.0524]","['CompSol Binary (entry number=57037)', 'CompSol Binary (entry number=57038)']",78.136,28.054,4,2
CS(=O)C,CCC1CCCCC1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.28,0.026,"[-3.309, -3.2562]","['CompSol Binary (entry number=57048)', 'CompSol Binary (entry number=57052)']",78.136,112.216,4,8
CS(=O)C,COC=O,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C2H4O2/c1-4-2-3/h2H,1H3",-3.28,0.0,[-3.2805],['CompSol Binary (entry number=57054)'],78.136,60.052,4,4
CS(=O)C,CCCCCCC,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.27,0.087,"[-2.2857, -2.1749, -2.3523, -2.1589, -2.2575, -2.3979]","['CompSol Binary (entry number=57055)', 'CompSol Binary (entry number=57060)', 'CompSol Binary (entry number=57067)', 'CompSol Binary (entry number=57072)', 'CompSol Binary (entry number=57074)', 'CompSol Binary (entry number=57079)']",78.136,100.205,4,7
CS(=O)C,CCCCCC,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-1.83,0.072,"[-1.7091, -1.7882, -1.9492, -1.7812, -1.7875, -1.8365, -1.8553, -1.9075]","['CompSol Binary (entry number=57080)', 'CompSol Binary (entry number=57081)', 'CompSol Binary (entry number=57084)', 'CompSol Binary (entry number=57086)', 'CompSol Binary (entry number=57089)', 'CompSol Binary (entry number=57093)', 'CompSol Binary (entry number=57094)', 'CompSol Binary (entry number=57108)']",78.136,86.178,4,6
CS(=O)C,S,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/H2S/h1H2,-2.04,0.0,[-2.0439],['CompSol Binary (entry number=57113)'],78.136,34.083,4,1
CS(=O)C,CCI,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-3.82,0.0,[-3.8207],['CompSol Binary (entry number=57114)'],78.136,155.966,4,3
CS(=O)C,C,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/CH4/h1H4,1.16,0.0,[1.1621],['CompSol Binary (entry number=57115)'],78.136,16.043,4,1
CS(=O)C,CO,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/CH4O/c1-2/h2H,1H3",-4.93,0.0,[-4.9338],['CompSol Binary (entry number=57116)'],78.136,32.042,4,2
CS(=O)C,CC1CCCCC1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-2.73,0.057,"[-2.815, -2.7046, -2.6849]","['CompSol Binary (entry number=57138)', 'CompSol Binary (entry number=57141)', 'CompSol Binary (entry number=57147)']",78.136,98.189,4,7
CS(=O)C,CC1CCCC1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",-2.47,0.0,[-2.4698],['CompSol Binary (entry number=57151)'],78.136,84.162,4,6
CS(=O)C,CCCCCCCCC,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-3.24,0.028,"[-3.212, -3.2685]","['CompSol Binary (entry number=57155)', 'CompSol Binary (entry number=57157)']",78.136,128.259,4,9
CS(=O)C,CCCCC,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-1.41,0.113,"[-1.2554, -1.4738, -1.5111]","['CompSol Binary (entry number=57183)', 'CompSol Binary (entry number=57187)', 'CompSol Binary (entry number=57188)']",78.136,72.151,4,5
CS(=O)C,CCC,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-0.36,0.0,[-0.363],['CompSol Binary (entry number=57189)'],78.136,44.097,4,3
CS(=O)C,O=S=O,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/O2S/c1-3-2,-4.71,0.062,"[-4.7304, -4.6241, -4.7724]","['CompSol Binary (entry number=57198)', 'CompSol Binary (entry number=57199)', 'CompSol Binary (entry number=57200)']",78.136,64.065,4,3
CS(=O)C,C(=C(Cl)Cl)(Cl)Cl,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/C2Cl4/c3-1(4)2(5)6,-4.27,0.0,[-4.2686],['CompSol Binary (entry number=57201)'],78.136,165.834,4,6
CS(=O)C,C(Cl)(Cl)(Cl)Cl,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,"InChI=1/CCl4/c2-1(3,4)5",-3.66,0.0,[-3.6623],['CompSol Binary (entry number=57202)'],78.136,153.823,4,5
CS(=O)C,C1CCOC1,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-3.67,0.0,[-3.666],['CompSol Binary (entry number=57206)'],78.136,72.107,4,5
CS(=O)C,C(Cl)(Cl)Cl,InChI=1/C2H6OS/c1-4(2)3/h1-2H3,InChI=1/CHCl3/c2-1(3)4/h1H,-4.72,0.0,[-4.7219],['CompSol Binary (entry number=57215)'],78.136,119.378,4,4
O=S=O,CCCCCC,InChI=1/O2S/c1-3-2,"InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.18,0.0,[-3.1767],['CompSol Binary (entry number=57234)'],64.065,86.178,3,6
C(=C(Cl)Cl)(Cl)Cl,C(=S)=S,InChI=1/C2Cl4/c3-1(4)2(5)6,InChI=1/CS2/c2-1-3,-3.52,0.004,"[-3.5201, -3.5277]","['CompSol Binary (entry number=57325)', 'CompSol Binary (entry number=57326)']",165.834,76.145,6,3
C(=C(Cl)Cl)(Cl)Cl,O,InChI=1/C2Cl4/c3-1(4)2(5)6,InChI=1/H2O/h1H2,-1.15,0.006,"[-1.1396, -1.1523, -1.1523]","['CompSol Binary (entry number=57372)', 'CompSol Binary (entry number=57374)', 'CompSol Binary (entry number=57375)']",165.834,18.015,6,1
C(Cl)(Cl)(Cl)Cl,C1CCCC1,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,-3.78,0.001,"[-3.7837, -3.7846, -3.7828, -3.7841, -3.7842, -3.7836, -3.7845, -3.7855]","['CompSol Binary (entry number=57893)', 'CompSol Binary (entry number=57894)', 'CompSol Binary (entry number=57895)', 'CompSol Binary (entry number=57896)', 'CompSol Binary (entry number=57897)', 'CompSol Binary (entry number=57898)', 'CompSol Binary (entry number=57899)', 'CompSol Binary (entry number=57900)']",153.823,70.135,5,5
C(Cl)(Cl)(Cl)Cl,Cl,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/ClH/h1H,-0.86,0.0,[-0.8625],['CompSol Binary (entry number=58027)'],153.823,36.461,5,1
C(Cl)(Cl)(Cl)Cl,CN(C)C=O,"InChI=1/CCl4/c2-1(3,4)5","InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",-4.73,0.0,[-4.7279],['CompSol Binary (entry number=58142)'],153.823,73.095,5,5
C(Cl)(Cl)(Cl)Cl,CSC,"InChI=1/CCl4/c2-1(3,4)5",InChI=1/C2H6S/c1-3-2/h1-2H3,-3.6,0.017,"[-3.6201, -3.5863]","['CompSol Binary (entry number=58220)', 'CompSol Binary (entry number=58221)']",153.823,62.137,5,3
C(Cl)(Cl)(Cl)Cl,[2H]O[2H],"InChI=1/CCl4/c2-1(3,4)5",InChI=1/H2O/h1H2/i/hD2/f/i1D2,-1.14,0.005,"[-1.1428, -1.1334]","['CompSol Binary (entry number=58278)', 'CompSol Binary (entry number=58279)']",153.823,20.027203556,5,1
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,C1COCCO1,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20",InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-2.75,0.0,[-2.7523],['CompSol Binary (entry number=58801)'],338.038,88.106,20,6
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CCCO,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-1.74,0.0,[-1.7351],['CompSol Binary (entry number=58802)'],338.038,60.096,20,4
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CC(C)C(C)C(C)C,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3",-3.4,0.027,"[-3.4269, -3.3731]","['CompSol Binary (entry number=58803)', 'CompSol Binary (entry number=58804)']",338.038,114.232,20,8
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CC(C)CC(C)C,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3",-2.85,0.021,"[-2.8335, -2.8763]","['CompSol Binary (entry number=58805)', 'CompSol Binary (entry number=58806)']",338.038,100.205,20,7
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CC(C)CCC(C)C,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",-3.3,0.029,"[-3.2754, -3.3329]","['CompSol Binary (entry number=58807)', 'CompSol Binary (entry number=58808)']",338.038,114.232,20,8
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CCC(=O)C,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-2.39,0.0,[-2.3871],['CompSol Binary (entry number=58809)'],338.038,72.107,20,5
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CCCC(C)C,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3",-2.53,0.016,"[-2.5099, -2.5427]","['CompSol Binary (entry number=58810)', 'CompSol Binary (entry number=58811)']",338.038,86.178,20,6
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,C1CCCCC1,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.71,0.013,"[-2.7234, -2.6964]","['CompSol Binary (entry number=58812)', 'CompSol Binary (entry number=58813)']",338.038,84.162,20,6
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CCO,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-1.55,0.0,[-1.5451],['CompSol Binary (entry number=58814)'],338.038,46.069,20,3
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CCC1CCCCC1,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3",-3.53,0.021,"[-3.5554, -3.5125]","['CompSol Binary (entry number=58815)', 'CompSol Binary (entry number=58816)']",338.038,112.216,20,8
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CCCCCCC,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-3.06,0.022,"[-3.0862, -3.0431]","['CompSol Binary (entry number=58817)', 'CompSol Binary (entry number=58818)']",338.038,100.205,20,7
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CCCCCC,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.67,0.076,"[-2.6072, -2.7731, -2.6179]","['CompSol Binary (entry number=58820)', 'CompSol Binary (entry number=58821)', 'CompSol Binary (entry number=58822)']",338.038,86.178,20,6
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CC1=CC=CC=C1,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-3.08,0.0,[-3.0834],['CompSol Binary (entry number=58823)'],338.038,92.141,20,7
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,C[N+](=O)[O-],"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20",InChI=1/CH3NO2/c1-2(3)4/h1H3,-2.11,0.0,[-2.1111],['CompSol Binary (entry number=58824)'],338.038,61.04,20,4
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CCCCCCCCC,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",-3.96,0.024,"[-3.9387, -3.9857]","['CompSol Binary (entry number=58825)', 'CompSol Binary (entry number=58826)']",338.038,128.259,20,9
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CCCCCCCC,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",-3.52,0.021,"[-3.4872, -3.5292, -3.5344]","['CompSol Binary (entry number=58827)', 'CompSol Binary (entry number=58828)', 'CompSol Binary (entry number=58829)']",338.038,114.232,20,8
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CCCCC,"InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.15,0.016,"[-2.1373, -2.1703]","['CompSol Binary (entry number=58830)', 'CompSol Binary (entry number=58831)']",338.038,72.151,20,5
CCCCCCCCCCCCCC,FS(F)(F)(F)(F)F,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","InChI=1/F6S/c1-7(2,3,4,5)6",0.15,0.0,[0.1469],['CompSol Binary (entry number=58832)'],198.394,146.055,14,7
CCCCCCCCCCCCCC,CC(Cl)(Cl)Cl,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3",-3.61,0.0,[-3.6094],['CompSol Binary (entry number=58833)'],198.394,133.405,14,5
CCCCCCCCCCCCCC,C(CCl)Cl,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3",InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-3.49,0.0,[-3.4943],['CompSol Binary (entry number=58841)'],198.394,98.96,14,4
CCCCCCCCCCCCCC,CCOC(=O)C,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.24,0.0,[-3.2437],['CompSol Binary (entry number=58875)'],198.394,88.106,14,6
CCCCCCCCCCCCCC,CCCC,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.23,0.0,[-2.2275],['CompSol Binary (entry number=58877)'],198.394,58.124,14,4
CCCCCCCCCCCCCC,C1CCCCC1,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-3.91,0.0,[-3.9101],['CompSol Binary (entry number=58879)'],198.394,84.162,14,6
CCCCCCCCCCCCCC,C(Cl)Cl,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3",InChI=1/CH2Cl2/c2-1-3/h1H2,-2.67,0.0,[-2.6682],['CompSol Binary (entry number=58893)'],198.394,84.933,14,3
CCCCCCCCCCCCCC,CCCCCC,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-3.6,0.0,[-3.5978],['CompSol Binary (entry number=58907)'],198.394,86.178,14,6
CCCCCCCCCCCCCC,C,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3",InChI=1/CH4/h1H4,0.36,0.0,[0.3596],['CompSol Binary (entry number=58913)'],198.394,16.043,14,1
CCCCCCCCCCCCCC,N#N,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3",InChI=1/N2/c1-2,1.24,0.0,[1.2401],['CompSol Binary (entry number=58924)'],198.394,28.014,14,2
CCCCCCCCCCCCCC,O=O,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3",InChI=1/O2/c1-2,0.89,0.0,[0.8918],['CompSol Binary (entry number=58925)'],198.394,31.998,14,2
CCCCCCCCCCCCCC,CCCCC,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",-2.9,0.0,[-2.9007],['CompSol Binary (entry number=58926)'],198.394,72.151,14,5
CCCCCCCCCCCCCC,CCC,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.49,0.0,[-1.4923],['CompSol Binary (entry number=58931)'],198.394,44.097,14,3
CCCCCCCCCCCCCC,C(Cl)(Cl)(Cl)Cl,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","InChI=1/CCl4/c2-1(3,4)5",-3.8,0.0,[-3.8013],['CompSol Binary (entry number=58933)'],198.394,153.823,14,5
CCCCCCCCCCCCCC,C(F)(F)(F)F,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","InChI=1/CF4/c2-1(3,4)5",1.06,0.0,[1.0566],['CompSol Binary (entry number=58946)'],198.394,88.003,14,5
CCCCCCCCCCCCCC,C(Cl)(Cl)Cl,"InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3",InChI=1/CHCl3/c2-1(3)4/h1H,-3.35,0.0,[-3.3456],['CompSol Binary (entry number=58947)'],198.394,119.378,14,4
C1CC(OC1)CO,C1=CC=CC=C1,"InChI=1/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.04,0.0,[-4.041],['CompSol Binary (entry number=59094)'],102.133,78.114,7,6
C1CC(OC1)CO,CCCCCC,"InChI=1/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.62,0.0,[-2.6244],['CompSol Binary (entry number=59109)'],102.133,86.178,7,6
C1CCOCC1,CC(C)CCl,InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,"InChI=1/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3",-4.28,0.023,"[-4.2662, -4.2809, -4.2812, -4.3127, -4.2411]","['CompSol Binary (entry number=59164)', 'CompSol Binary (entry number=59165)', 'CompSol Binary (entry number=59166)', 'CompSol Binary (entry number=59167)', 'CompSol Binary (entry number=59168)']",86.134,92.569,6,5
C1CCOCC1,CCCCCl,InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,"InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",-4.52,0.009,"[-4.5065, -4.5118, -4.5271]","['CompSol Binary (entry number=59180)', 'CompSol Binary (entry number=59181)', 'CompSol Binary (entry number=59182)']",86.134,92.569,6,5
C1CCOCC1,CCCCCCl,InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,"InChI=1/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3",-5.23,0.032,"[-5.2016, -5.2194, -5.2759]","['CompSol Binary (entry number=59194)', 'CompSol Binary (entry number=59195)', 'CompSol Binary (entry number=59196)']",86.134,106.596,6,6
C1CCOCC1,CCCCl,InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,"InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3",-3.79,0.005,"[-3.785, -3.7957]","['CompSol Binary (entry number=59203)', 'CompSol Binary (entry number=59204)']",86.134,78.542,6,4
C1CCOCC1,CC(C)(C)Cl,InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,"InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",-3.82,0.008,"[-3.8167, -3.8318]","['CompSol Binary (entry number=59229)', 'CompSol Binary (entry number=59230)']",86.134,92.569,6,5
C1CCOCC1,CCC(C)Cl,InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,"InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",-4.24,0.012,"[-4.2256, -4.2373, -4.2538]","['CompSol Binary (entry number=59235)', 'CompSol Binary (entry number=59236)', 'CompSol Binary (entry number=59237)']",86.134,92.569,6,5
CC1CCS(=O)(=O)C1,CC(C)CC(C)(C)C,"InChI=1/C5H10O2S/c1-5-2-3-8(6,7)4-5/h5H,2-4H2,1H3","InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3",-2.59,0.0,[-2.5924],['CompSol Binary (entry number=59348)'],134.2,114.232,8,8
CC1CCS(=O)(=O)C1,C1=CC=CC=C1,"InChI=1/C5H10O2S/c1-5-2-3-8(6,7)4-5/h5H,2-4H2,1H3",InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.11,0.0,[-4.1053],['CompSol Binary (entry number=59355)'],134.2,78.114,8,6
CC1CCS(=O)(=O)C1,C1CCCCC1,"InChI=1/C5H10O2S/c1-5-2-3-8(6,7)4-5/h5H,2-4H2,1H3",InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,-2.73,0.0,[-2.7259],['CompSol Binary (entry number=59361)'],134.2,84.162,8,6
CC1CCS(=O)(=O)C1,CCCCCCC,"InChI=1/C5H10O2S/c1-5-2-3-8(6,7)4-5/h5H,2-4H2,1H3","InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",-2.68,0.0,[-2.6781],['CompSol Binary (entry number=59377)'],134.2,100.205,8,7
CC1CCS(=O)(=O)C1,CCCCCC,"InChI=1/C5H10O2S/c1-5-2-3-8(6,7)4-5/h5H,2-4H2,1H3","InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",-2.13,0.0,[-2.1311],['CompSol Binary (entry number=59382)'],134.2,86.178,8,6
CC1CCS(=O)(=O)C1,CC1=CC=CC=C1,"InChI=1/C5H10O2S/c1-5-2-3-8(6,7)4-5/h5H,2-4H2,1H3","InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-4.64,0.0,[-4.6375],['CompSol Binary (entry number=59391)'],134.2,92.141,8,7
CC1CCS(=O)(=O)C1,CC1CCCCC1,"InChI=1/C5H10O2S/c1-5-2-3-8(6,7)4-5/h5H,2-4H2,1H3","InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",-3.0,0.0,[-3.003],['CompSol Binary (entry number=59394)'],134.2,98.189,8,7
CC1CCS(=O)(=O)C1,CC1CCCC1,"InChI=1/C5H10O2S/c1-5-2-3-8(6,7)4-5/h5H,2-4H2,1H3","InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",-2.51,0.0,[-2.5144],['CompSol Binary (entry number=59400)'],134.2,84.162,8,6
C1CCOC1,CCCCO,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-5.99,0.0,[-5.9878],['CompSol Binary (entry number=59444)'],72.107,74.123,5,5
C1CCOC1,CC(C)CCl,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3",-4.39,0.01,"[-4.3739, -4.3822, -4.3899, -4.4001]","['CompSol Binary (entry number=59445)', 'CompSol Binary (entry number=59446)', 'CompSol Binary (entry number=59447)', 'CompSol Binary (entry number=59448)']",72.107,92.569,5,5
C1CCOC1,CCCCCl,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",-4.57,0.091,"[-4.4163, -4.6121, -4.6493, -4.6029]","['CompSol Binary (entry number=59474)', 'CompSol Binary (entry number=59479)', 'CompSol Binary (entry number=59480)', 'CompSol Binary (entry number=59481)']",72.107,92.569,5,5
C1CCOC1,CCCCl,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3",-3.88,0.014,"[-3.8783, -3.8863, -3.8904, -3.8867, -3.8642, -3.8526]","['CompSol Binary (entry number=59502)', 'CompSol Binary (entry number=59503)', 'CompSol Binary (entry number=59504)', 'CompSol Binary (entry number=59505)', 'CompSol Binary (entry number=59506)', 'CompSol Binary (entry number=59507)']",72.107,78.542,5,4
C1CCOC1,CCCCCCO,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",-7.42,0.0,[-7.4238],['CompSol Binary (entry number=59523)'],72.107,102.177,5,7
C1CCOC1,CCCCCO,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",-6.61,0.0,[-6.6121],['CompSol Binary (entry number=59524)'],72.107,88.15,5,6
C1CCOC1,CCC(C)Cl,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",-4.34,0.01,"[-4.3313, -4.3317, -4.3367, -4.3461, -4.3441, -4.3591]","['CompSol Binary (entry number=59554)', 'CompSol Binary (entry number=59555)', 'CompSol Binary (entry number=59556)', 'CompSol Binary (entry number=59557)', 'CompSol Binary (entry number=59558)', 'CompSol Binary (entry number=59559)']",72.107,92.569,5,5
C1CCOC1,CC(C)CCO,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",-6.32,0.0,[-6.3201],['CompSol Binary (entry number=59603)'],72.107,88.15,5,6
C1CCOC1,CCCCC1=CC=CC=C1,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",-7.33,0.0,"[-7.3257, -7.3257]","['CompSol Binary (entry number=59655)', 'CompSol Binary (entry number=59656)']",72.107,134.222,5,10
C1CCOC1,C1CCC(CC1)O,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",-7.24,0.0,[-7.2407],['CompSol Binary (entry number=59688)'],72.107,100.161,5,7
C1CCOC1,CCI,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.45,0.0,[-4.4526],['CompSol Binary (entry number=59737)'],72.107,155.966,5,3
CSC,C(Cl)(Cl)(Cl)Cl,InChI=1/C2H6S/c1-3-2/h1-2H3,"InChI=1/CCl4/c2-1(3,4)5",-4.63,0.0,[-4.6259],['CompSol Binary (entry number=60727)'],62.137,153.823,3,5
C1=CSC=C1,C1=CC=CC=C1,InChI=1/C4H4S/c1-2-4-5-3-1/h1-4H,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-4.61,0.005,"[-4.605, -4.6056, -4.6171, -4.6036]","['CompSol Binary (entry number=60764)', 'CompSol Binary (entry number=60765)', 'CompSol Binary (entry number=60766)', 'CompSol Binary (entry number=60767)']",84.143,78.114,5,6
C1CCC2CCCCC2C1,C1CC=CC=C1,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2",-4.14,0.0,[-4.1374],['CompSol Binary (entry number=60833)'],138.254,80.13,10,6
C1CCC2CCCCC2C1,C1C=CCC=C1,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2",-4.4,0.0,[-4.4042],['CompSol Binary (entry number=60834)'],138.254,80.13,10,6
C1CCC2CCCCC2C1,CCCCCC=C,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",-4.38,0.0,[-4.3812],['CompSol Binary (entry number=60835)'],138.254,98.189,10,7
C1CCC2CCCCC2C1,CCCCCC#C,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3",-4.37,0.0,[-4.3747],['CompSol Binary (entry number=60836)'],138.254,96.173,10,7
C1CCC2CCCCC2C1,CCCCC=C,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",-3.67,0.0,[-3.6692],['CompSol Binary (entry number=60837)'],138.254,84.162,10,6
C1CCC2CCCCC2C1,CCCCC#C,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3",-3.68,0.0,[-3.6763],['CompSol Binary (entry number=60838)'],138.254,82.146,10,6
C1CCC2CCCCC2C1,C1CCC=CC1,"InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2","InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",-4.21,0.0,[-4.2085],['CompSol Binary (entry number=60902)'],138.254,82.146,10,6
C(Br)(Br)Br,O,InChI=1/CHBr3/c2-1(3)4/h1H,InChI=1/H2O/h1H2,-1.76,0.0,[-1.7616],['CompSol Binary (entry number=61094)'],252.731,18.015,4,1
B(Cl)(Cl)Cl,C(=O)(Cl)Cl,InChI=1/BCl3/c2-1(3)4,InChI=1/CCl2O/c2-1(3)4,-2.76,0.123,"[-2.6419, -2.8879]","['CompSol Binary (entry number=61100)', 'CompSol Binary (entry number=61101)']",117.171,98.916,4,4
C(Cl)(Cl)Cl,COCOC,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C3H8O2/c1-4-3-5-2/h3H2,1-2H3",-3.99,0.0,[-3.9931],['CompSol Binary (entry number=61468)'],119.378,76.095,4,5
C(Cl)(Cl)Cl,CCC1CO1,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3",-4.9,0.086,"[-4.8172, -4.9888]","['CompSol Binary (entry number=61493)', 'CompSol Binary (entry number=61497)']",119.378,72.107,4,5
C(Cl)(Cl)Cl,CCI,InChI=1/CHCl3/c2-1(3)4/h1H,"InChI=1/C2H5I/c1-2-3/h2H2,1H3",-4.44,0.0,[-4.4442],['CompSol Binary (entry number=61515)'],119.378,155.966,4,3
C(Cl)(Cl)Cl,C1CCOC1,InChI=1/CHCl3/c2-1(3)4/h1H,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-5.12,0.0,[-5.123],['CompSol Binary (entry number=61602)'],119.378,72.107,4,5
C(Cl)(Cl)Cl,CSC,InChI=1/CHCl3/c2-1(3)4/h1H,InChI=1/C2H6S/c1-3-2/h1-2H3,-4.08,0.0,[-4.0779],['CompSol Binary (entry number=61609)'],119.378,62.137,4,3
CCCCCCCCCCCCC,FS(F)(F)(F)(F)F,"InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3","InChI=1/F6S/c1-7(2,3,4,5)6",0.12,0.0,[0.1153],['CompSol Binary (entry number=61658)'],184.367,146.055,13,7
CCCCCCCCCCCCC,CCCC,"InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3","InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",-2.31,0.0,[-2.3095],['CompSol Binary (entry number=61665)'],184.367,58.124,13,4
CCCCCCCCCCCCC,C,"InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3",InChI=1/CH4/h1H4,0.34,0.0,[0.3392],['CompSol Binary (entry number=61668)'],184.367,16.043,13,1
CCCCCCCCCCCCC,N#N,"InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3",InChI=1/N2/c1-2,1.21,0.0,[1.2111],['CompSol Binary (entry number=61670)'],184.367,28.014,13,2
CCCCCCCCCCCCC,O=O,"InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3",InChI=1/O2/c1-2,0.87,0.0,[0.8724],['CompSol Binary (entry number=61671)'],184.367,31.998,13,2
CCCCCCCCCCCCC,CCC,"InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",-1.54,0.0,[-1.5371],['CompSol Binary (entry number=61672)'],184.367,44.097,13,3
CCCCCCCCCCCCC,C(F)(F)(F)F,"InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3","InChI=1/CF4/c2-1(3,4)5",1.02,0.0,[1.0178],['CompSol Binary (entry number=61673)'],184.367,88.003,13,5
CCCCCCCCCCCCC,O,"InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3",InChI=1/H2O/h1H2,-0.4,0.0,[-0.3968],['CompSol Binary (entry number=61674)'],184.367,18.015,13,1
CCCCCCCCCCC,FS(F)(F)(F)(F)F,"InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3","InChI=1/F6S/c1-7(2,3,4,5)6",0.0,0.0,[0.0026],['CompSol Binary (entry number=61712)'],156.313,146.055,11,7
CCCCCCCCCCC,C,"InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3",InChI=1/CH4/h1H4,0.27,0.0,[0.2725],['CompSol Binary (entry number=61753)'],156.313,16.043,11,1
CCCCCCCCCCC,N#N,"InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3",InChI=1/N2/c1-2,1.11,0.0,[1.1113],['CompSol Binary (entry number=61755)'],156.313,28.014,11,2
CCCCCCCCCCC,O=O,"InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3",InChI=1/O2/c1-2,0.79,0.0,[0.7939],['CompSol Binary (entry number=61756)'],156.313,31.998,11,2
CCCCCCCCCCC,C(F)(F)(F)F,"InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3","InChI=1/CF4/c2-1(3,4)5",0.92,0.0,[0.9166],['CompSol Binary (entry number=61758)'],156.313,88.003,11,5
CCCCCCCCCCC,O,"InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3",InChI=1/H2O/h1H2,-0.47,0.0,[-0.4693],['CompSol Binary (entry number=61759)'],156.313,18.015,11,1
O,CCCCCCCCC=CCCCCCCCCCCCC(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3",-1.09,0.0,[-1.0945],['CompSol Binary (entry number=61761)'],18.015,352.603,1,25
O,C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2",-3.75,0.0,[-3.7502],['CompSol Binary (entry number=61770)'],18.015,364.914,1,18
O,CCC=CCCC=O,InChI=1/H2O/h1H2,"InChI=1/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3",-3.19,0.007,"[-3.1916, -3.1925, -3.1776]","['CompSol Binary (entry number=61815)', 'CompSol Binary (entry number=61816)', 'CompSol Binary (entry number=61817)']",18.015,112.172,1,8
O,CCCCCCCCC=CCCCCCCCC(=O)OCC,InChI=1/H2O/h1H2,"InChI=1/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3",-8.25,0.0,[-8.252],['CompSol Binary (entry number=61818)'],18.015,310.522,1,22
O,CCCCCCCCC=CCCCCCCCC(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3",-2.13,0.0,[-2.1332],['CompSol Binary (entry number=61819)'],18.015,296.495,1,21
O,CCCCCC=CCC=CCCCCCCCC(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3",-2.48,0.0,[-2.4835],['CompSol Binary (entry number=61821)'],18.015,294.479,1,21
O,CCC=CCC=CCC=CCCCCCCCC(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3",-3.47,0.0,[-3.4655],['CompSol Binary (entry number=61822)'],18.015,292.463,1,21
O,COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3",-6.93,0.0,[-6.9291],['CompSol Binary (entry number=61889)'],18.015,345.653,1,21
O,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H",-4.88,0.0,[-4.8824],['CompSol Binary (entry number=61890)'],18.015,320.046,1,18
O,CCOCOCC,InChI=1/H2O/h1H2,"InChI=1/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3",-2.96,0.0,[-2.9633],['CompSol Binary (entry number=61893)'],18.015,104.149,1,7
O,CC1CCCC(C1)(C)C,InChI=1/H2O/h1H2,"InChI=1/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3",2.23,0.0,[2.2296],['CompSol Binary (entry number=62069)'],18.015,126.243,1,9
O,CC1CCC(C1)(C)C,InChI=1/H2O/h1H2,"InChI=1/C8H16/c1-7-4-5-8(2,3)6-7/h7H,4-6H2,1-3H3",2.47,0.0,[2.4707],['CompSol Binary (entry number=62070)'],18.015,112.216,1,8
O,CC(OC)OC,InChI=1/H2O/h1H2,"InChI=1/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3",-3.26,0.0,[-3.2619],['CompSol Binary (entry number=62136)'],18.015,90.122,1,6
O,C1=CC(=CC(=C1)Br)Br,InChI=1/H2O/h1H2,InChI=1/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H,-1.99,0.0,[-1.9944],['CompSol Binary (entry number=62485)'],18.015,235.906,1,8
O,C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-],InChI=1/H2O/h1H2,InChI=1/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,-7.77,0.0,[-7.7747],['CompSol Binary (entry number=62561)'],18.015,168.108,1,12
O,C(CO)CO,InChI=1/H2O/h1H2,"InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2",-9.96,0.0,[-9.9563],['CompSol Binary (entry number=62565)'],18.015,76.095,1,5
O,C1=CC(=CC(=C1)Cl)[N+](=O)[O-],InChI=1/H2O/h1H2,InChI=1/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,-4.45,0.0,[-4.4459],['CompSol Binary (entry number=62810)'],18.015,157.556,1,10
O,C1=CC(=CC=C1[N+](=O)[O-])Cl,InChI=1/H2O/h1H2,InChI=1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,-5.05,0.0,[-5.0462],['CompSol Binary (entry number=62811)'],18.015,157.556,1,10
O,CC1=CC=CC=C1C(C)C,InChI=1/H2O/h1H2,"InChI=1/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3",-0.82,0.0,[-0.824],['CompSol Binary (entry number=63047)'],18.015,134.222,1,10
O,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",-7.72,0.0,[-7.7202],['CompSol Binary (entry number=63048)'],18.015,182.135,1,13
O,CC1=CC(=CC=C1)C(C)C,InChI=1/H2O/h1H2,"InChI=1/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3",-0.72,0.0,[-0.7168],['CompSol Binary (entry number=63072)'],18.015,134.222,1,10
O,CC1=CC=C(C=C1)[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3",-4.96,0.0,[-4.9643],['CompSol Binary (entry number=63083)'],18.015,137.138,1,10
O,C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-],InChI=1/H2O/h1H2,InChI=1/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,-5.65,0.0,[-5.6465],['CompSol Binary (entry number=63092)'],18.015,173.171,1,13
O,CCCCCCCC#C,InChI=1/H2O/h1H2,"InChI=1/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3",0.74,0.0,[0.7377],['CompSol Binary (entry number=63116)'],18.015,124.227,1,9
O,CCCCCCCCCCCCCN,InChI=1/H2O/h1H2,"InChI=1/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3",-3.2,0.0,[-3.2044],['CompSol Binary (entry number=63351)'],18.015,199.382,1,14
O,CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,InChI=1/H2O/h1H2,"InChI=1/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3",4.46,0.0,[4.4586],['CompSol Binary (entry number=63402)'],18.015,226.448,1,16
O,CC(C)(Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C3H6Cl2/c1-3(2,4)5/h1-2H3",-0.43,0.0,[-0.4281],['CompSol Binary (entry number=63421)'],18.015,112.987,1,5
O,CCCCC(C)(C)C,InChI=1/H2O/h1H2,"InChI=1/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3",3.02,0.0,[3.0249],['CompSol Binary (entry number=63431)'],18.015,114.232,1,8
O,CCC(C)OC(C)CC,InChI=1/H2O/h1H2,"InChI=1/C8H18O/c1-5-7(3)9-8(4)6-2/h7-8H,5-6H2,1-4H3",-0.8,0.0,[-0.7968],['CompSol Binary (entry number=63446)'],18.015,130.231,1,9
O,CC(=O)C(=O)C,InChI=1/H2O/h1H2,InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H3,-4.3,0.03,"[-4.3415, -4.3453, -4.2881, -4.2755, -4.272, -4.2869]","['CompSol Binary (entry number=63485)', 'CompSol Binary (entry number=63486)', 'CompSol Binary (entry number=63487)', 'CompSol Binary (entry number=63488)', 'CompSol Binary (entry number=63489)', 'CompSol Binary (entry number=63490)']",18.015,86.09,1,6
O,C1=CC(=C(C=C1[N+](=O)[O-])Cl)N,InChI=1/H2O/h1H2,"InChI=1/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2",-8.74,0.0,[-8.7431],['CompSol Binary (entry number=63725)'],18.015,172.571,1,11
O,CCC(C)(C)OCC,InChI=1/H2O/h1H2,"InChI=1/C7H16O/c1-5-7(3,4)8-6-2/h5-6H2,1-4H3",-1.5,0.0,[-1.5018],['CompSol Binary (entry number=63760)'],18.015,116.204,1,8
O,CCC(CC)CO,InChI=1/H2O/h1H2,"InChI=1/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3",-3.73,0.0,[-3.732],['CompSol Binary (entry number=63786)'],18.015,102.177,1,7
O,CCCCC(CC)CO,InChI=1/H2O/h1H2,"InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3",-3.96,0.049,"[-3.9926, -3.8959, -4.0042]","['CompSol Binary (entry number=63805)', 'CompSol Binary (entry number=63806)', 'CompSol Binary (entry number=63807)']",18.015,130.231,1,9
O,CCC1=CC2=CC=CC=C2C=C1,InChI=1/H2O/h1H2,"InChI=1/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3",-2.26,0.0,[-2.2632],['CompSol Binary (entry number=63832)'],18.015,156.228,1,12
O,CCC1=CC=CS1,InChI=1/H2O/h1H2,"InChI=1/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3",-0.93,0.0,[-0.9283],['CompSol Binary (entry number=63833)'],18.015,112.197,1,7
O,CCCCCC(C)O,InChI=1/H2O/h1H2,"InChI=1/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3",-3.88,0.0,[-3.8807],['CompSol Binary (entry number=63853)'],18.015,116.204,1,8
O,CC(=C)C(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3",-2.53,0.007,"[-2.5391, -2.5253]","['CompSol Binary (entry number=64102)', 'CompSol Binary (entry number=64108)']",18.015,100.117,1,7
O,CC(C)(C=C)O,InChI=1/H2O/h1H2,"InChI=1/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3",-4.19,0.0,[-4.1867],['CompSol Binary (entry number=64114)'],18.015,86.134,1,6
O,CC(C)(C#C)O,InChI=1/H2O/h1H2,"InChI=1/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3",-5.18,0.0,[-5.1826],['CompSol Binary (entry number=64115)'],18.015,84.118,1,6
O,CC1CCCCC1O,InChI=1/H2O/h1H2,"InChI=1/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3",-4.79,0.0,[-4.7869],['CompSol Binary (entry number=64143)'],18.015,114.188,1,8
O,CC1=CC2=CC=CC=C2C=C1,InChI=1/H2O/h1H2,"InChI=1/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3",-2.18,0.0,[-2.1813],['CompSol Binary (entry number=64154)'],18.015,142.201,1,11
O,CC(C)C#N,InChI=1/H2O/h1H2,"InChI=1/C4H7N/c1-4(2)3-5/h4H,1-2H3",-3.31,0.0,[-3.3127],['CompSol Binary (entry number=64180)'],18.015,69.107,1,5
O,CCCCCCCCCC(C)C,InChI=1/H2O/h1H2,"InChI=1/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3",4.04,0.0,[4.043],['CompSol Binary (entry number=64198)'],18.015,170.34,1,12
O,CCCCCCCC(C)O,InChI=1/H2O/h1H2,"InChI=1/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3",-3.57,0.0,[-3.5738],['CompSol Binary (entry number=64218)'],18.015,144.258,1,10
O,CCCCCCC(C)O,InChI=1/H2O/h1H2,"InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3",-3.77,0.031,"[-3.8029, -3.7414]","['CompSol Binary (entry number=64228)', 'CompSol Binary (entry number=64239)']",18.015,130.231,1,9
O,CC(C)S,InChI=1/H2O/h1H2,"InChI=1/C3H8S/c1-3(2)4/h3-4H,1-2H3",-0.7,0.0,[-0.7017],['CompSol Binary (entry number=64292)'],18.015,76.164,1,4
O,C=CC=O,InChI=1/H2O/h1H2,"InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2",-3.16,0.021,"[-3.182, -3.1407]","['CompSol Binary (entry number=64518)', 'CompSol Binary (entry number=64521)']",18.015,56.064,1,4
O,C=CC#N,InChI=1/H2O/h1H2,"InChI=1/C3H3N/c1-2-3-4/h2H,1H2",-3.34,0.039,"[-3.2759, -3.3087, -3.3223, -3.3354, -3.3515, -3.3331, -3.3564, -3.3002, -3.3738, -3.4, -3.3864, -3.3936, -3.2932, -3.2985]","['CompSol Binary (entry number=64524)', 'CompSol Binary (entry number=64525)', 'CompSol Binary (entry number=64526)', 'CompSol Binary (entry number=64527)', 'CompSol Binary (entry number=64528)', 'CompSol Binary (entry number=64529)', 'CompSol Binary (entry number=64530)', 'CompSol Binary (entry number=64531)', 'CompSol Binary (entry number=64532)', 'CompSol Binary (entry number=64533)', 'CompSol Binary (entry number=64534)', 'CompSol Binary (entry number=64535)', 'CompSol Binary (entry number=64553)', 'CompSol Binary (entry number=64560)']",18.015,53.064,1,4
O,CC(=CCCC(C)(C=C)O)C,InChI=1/H2O/h1H2,"InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3",-4.17,0.0,[-4.1732],['CompSol Binary (entry number=64595)'],18.015,154.253,1,11
O,CCCCC(CC)O,InChI=1/H2O/h1H2,"InChI=1/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3",-3.94,0.095,"[-3.8932, -4.0991, -3.9009, -3.8579]","['CompSol Binary (entry number=64612)', 'CompSol Binary (entry number=64613)', 'CompSol Binary (entry number=64614)', 'CompSol Binary (entry number=64616)']",18.015,116.204,1,8
O,CCCCC(=O)CC,InChI=1/H2O/h1H2,"InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3",-3.04,0.0,[-3.044],['CompSol Binary (entry number=64630)'],18.015,114.188,1,8
O,CCCC(=O)CC,InChI=1/H2O/h1H2,"InChI=1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3",-3.07,0.0,[-3.0745],['CompSol Binary (entry number=64633)'],18.015,100.161,1,7
O,CC(C(=O)C)O,InChI=1/H2O/h1H2,"InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3",-4.29,0.007,"[-4.2921, -4.2819, -4.2896, -4.3021, -4.2973]","['CompSol Binary (entry number=64634)', 'CompSol Binary (entry number=64635)', 'CompSol Binary (entry number=64636)', 'CompSol Binary (entry number=64637)', 'CompSol Binary (entry number=64638)']",18.015,88.106,1,6
O,CC1CCCC(C1)O,InChI=1/H2O/h1H2,"InChI=1/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3",-5.21,0.0,[-5.2099],['CompSol Binary (entry number=64702)'],18.015,114.188,1,8
O,C=CC1CCC=CC1,InChI=1/H2O/h1H2,"InChI=1/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2",0.36,0.0,[0.3599],['CompSol Binary (entry number=64771)'],18.015,108.184,1,8
O,CCCCC(C)CCC,InChI=1/H2O/h1H2,"InChI=1/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3",3.57,0.0,[3.567],['CompSol Binary (entry number=64810)'],18.015,128.259,1,9
O,CC(=O)OC1=CC=CC=C1,InChI=1/H2O/h1H2,"InChI=1/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",-4.78,0.0,[-4.7763],['CompSol Binary (entry number=65285)'],18.015,136.15,1,10
O,C1CCC(CC1)Br,InChI=1/H2O/h1H2,"InChI=1/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2",-0.57,0.0,[-0.5686],['CompSol Binary (entry number=65868)'],18.015,163.058,1,7
O,CCCCCOC(=O)CCC,InChI=1/H2O/h1H2,"InChI=1/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3",-2.55,0.0,[-2.5535],['CompSol Binary (entry number=65963)'],18.015,158.241,1,11
O,CCOC(=O)OCC,InChI=1/H2O/h1H2,"InChI=1/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3",-3.28,0.0,[-3.2807],['CompSol Binary (entry number=66194)'],18.015,118.132,1,8
O,COC(=O)OC,InChI=1/H2O/h1H2,InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3,-3.53,0.0,[-3.5296],['CompSol Binary (entry number=66200)'],18.015,90.078,1,6
O,C1CCC(CC1)Cl,InChI=1/H2O/h1H2,"InChI=1/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2",-0.93,0.17,"[-0.7812, -0.8339, -1.1658]","['CompSol Binary (entry number=66266)', 'CompSol Binary (entry number=66274)', 'CompSol Binary (entry number=66281)']",18.015,118.607,1,7
O,C1CCCCCC(CCCCC1)O,InChI=1/H2O/h1H2,"InChI=1/C12H24O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12-13H,1-11H2",-5.35,0.0,[-5.3463],['CompSol Binary (entry number=66339)'],18.015,184.323,1,13
O,CCCCCCCCCC(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3",-1.91,0.0,[-1.9052],['CompSol Binary (entry number=66476)'],18.015,186.295,1,13
O,CCCCCCCCCCCC(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3",-2.91,0.0,[-2.9149],['CompSol Binary (entry number=66585)'],18.015,214.349,1,15
O,CCCCCCC(=O)O,InChI=1/H2O/h1H2,"InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/f/h8H",-6.12,0.091,"[-6.2137, -6.032]","['CompSol Binary (entry number=67217)', 'CompSol Binary (entry number=67226)']",18.015,130.187,1,9
O,CCCCCCCCCCCCCCCC(=O)OCC,InChI=1/H2O/h1H2,"InChI=1/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3",-7.23,0.0,[-7.2343],['CompSol Binary (entry number=67231)'],18.015,284.484,1,20
O,CCCCCC#N,InChI=1/H2O/h1H2,"InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3",-3.28,0.0,[-3.28],['CompSol Binary (entry number=67325)'],18.015,97.161,1,7
O,CCCCN(CCCC)CCCC,InChI=1/H2O/h1H2,"InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",-4.09,0.0,[-4.0913],['CompSol Binary (entry number=68126)'],18.015,185.355,1,13
O,CN(C)C1CCCCC1,InChI=1/H2O/h1H2,"InChI=1/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3",-4.12,0.0,[-4.1183],['CompSol Binary (entry number=68155)'],18.015,127.231,1,9
O,C1CO1,InChI=1/H2O/h1H2,InChI=1/C2H4O/c1-2-3-1/h1-2H2,-2.87,0.021,"[-2.8442, -2.887]","['CompSol Binary (entry number=68510)', 'CompSol Binary (entry number=68516)']",18.015,44.053,1,3
O,CCCCCCCCCCCCCCC,InChI=1/H2O/h1H2,"InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3",4.29,0.0,[4.289],['CompSol Binary (entry number=68592)'],18.015,212.421,1,15
O,CCCCCCCCCCCCCC(=O)OCC,InChI=1/H2O/h1H2,"InChI=1/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3",-7.32,0.0,[-7.3169],['CompSol Binary (entry number=68958)'],18.015,256.43,1,18
O,CCCCCCCCCCCCCC(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3",-1.14,0.0,[-1.1379],['CompSol Binary (entry number=68961)'],18.015,242.403,1,17
O,CCCCCCCCCCCCC,InChI=1/H2O/h1H2,"InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3",4.12,0.0,[4.1205],['CompSol Binary (entry number=69136)'],18.015,184.367,1,13
[2H]O[2H],CC(Cl)(Cl)Cl,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3",-0.57,0.0,[-0.5686],['CompSol Binary (entry number=69192)'],20.027203556,133.405,1,5
[2H]O[2H],C(C(Cl)Cl)(Cl)Cl,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H,-2.59,0.0,[-2.5884],['CompSol Binary (entry number=69193)'],20.027203556,167.85,1,6
[2H]O[2H],CCOCC,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",-1.96,0.0,[-1.9633],['CompSol Binary (entry number=69194)'],20.027203556,74.123,1,5
[2H]O[2H],CCCOCCC,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3",-1.37,0.0,[-1.3728],['CompSol Binary (entry number=69195)'],20.027203556,102.177,1,7
[2H]O[2H],C(CCl)Cl,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2,-1.89,0.0,[-1.8887],['CompSol Binary (entry number=69196)'],20.027203556,98.96,1,4
[2H]O[2H],C1COCCO1,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,-5.02,0.0,[-5.0244],['CompSol Binary (entry number=69200)'],20.027203556,88.106,1,6
[2H]O[2H],CCCCO,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",-4.84,0.0,[-4.8382],['CompSol Binary (entry number=69201)'],20.027203556,74.123,1,5
[2H]O[2H],CCCCCl,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",-0.73,0.0,[-0.7337],['CompSol Binary (entry number=69202)'],20.027203556,92.569,1,5
[2H]O[2H],CCCCl,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3",-0.74,0.0,[-0.7356],['CompSol Binary (entry number=69203)'],20.027203556,78.542,1,4
[2H]O[2H],CCCCCCO,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",-4.57,0.0,[-4.5712],['CompSol Binary (entry number=69204)'],20.027203556,102.177,1,7
[2H]O[2H],CCC[N+](=O)[O-],InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3",-3.44,0.0,[-3.4374],['CompSol Binary (entry number=69205)'],20.027203556,89.094,1,6
[2H]O[2H],CCCCCO,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",-4.61,0.0,[-4.6094],['CompSol Binary (entry number=69206)'],20.027203556,88.15,1,6
[2H]O[2H],CCCO,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",-4.95,0.0,[-4.9473],['CompSol Binary (entry number=69207)'],20.027203556,60.096,1,4
[2H]O[2H],CC(C)OC(C)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",-1.56,0.0,[-1.5568],['CompSol Binary (entry number=69208)'],20.027203556,102.177,1,7
[2H]O[2H],CCC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3",-3.58,0.0,[-3.5848],['CompSol Binary (entry number=69209)'],20.027203556,72.107,1,5
[2H]O[2H],CCCCCC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3",-3.07,0.0,[-3.0708],['CompSol Binary (entry number=69210)'],20.027203556,114.188,1,8
[2H]O[2H],CCCCC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3",-3.24,0.0,[-3.2443],['CompSol Binary (entry number=69211)'],20.027203556,100.161,1,7
[2H]O[2H],CC(C)(C)OC,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3",-2.15,0.0,[-2.1466],['CompSol Binary (entry number=69212)'],20.027203556,88.15,1,6
[2H]O[2H],CC(C)CO,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",-4.59,0.0,[-4.5864],['CompSol Binary (entry number=69213)'],20.027203556,74.123,1,5
[2H]O[2H],CC(C)C#N,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C4H7N/c1-4(2)3-5/h4H,1-2H3",-3.29,0.0,[-3.294],['CompSol Binary (entry number=69214)'],20.027203556,69.107,1,5
[2H]O[2H],CCCC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3",-3.38,0.0,[-3.3768],['CompSol Binary (entry number=69215)'],20.027203556,86.134,1,6
[2H]O[2H],CC(C)O,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",-4.86,0.0,[-4.8556],['CompSol Binary (entry number=69216)'],20.027203556,60.096,1,4
[2H]O[2H],CC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.82,0.0,[-3.82],['CompSol Binary (entry number=69217)'],20.027203556,58.08,1,4
[2H]O[2H],CC(C)CCO,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",-4.43,0.0,[-4.4312],['CompSol Binary (entry number=69218)'],20.027203556,88.15,1,6
[2H]O[2H],CC(C)CCOC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3",-2.36,0.0,[-2.3632],['CompSol Binary (entry number=69219)'],20.027203556,130.187,1,9
[2H]O[2H],CC(C)C(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C5H10O/c1-4(2)5(3)6/h4H,1-3H3",-3.22,0.0,[-3.2217],['CompSol Binary (entry number=69220)'],20.027203556,86.134,1,6
[2H]O[2H],CCC(=O)CC,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3",-3.27,0.0,[-3.2694],['CompSol Binary (entry number=69221)'],20.027203556,86.134,1,6
[2H]O[2H],CC(=O)O,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H",-6.55,0.0,[-6.5495],['CompSol Binary (entry number=69222)'],20.027203556,60.052,1,4
[2H]O[2H],CC(C)OC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3",-2.62,0.0,[-2.6243],['CompSol Binary (entry number=69223)'],20.027203556,102.133,1,7
[2H]O[2H],CC(C)COC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3",-2.47,0.0,[-2.4654],['CompSol Binary (entry number=69224)'],20.027203556,116.16,1,8
[2H]O[2H],CCCCOC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3",-2.76,0.0,[-2.76],['CompSol Binary (entry number=69225)'],20.027203556,116.16,1,8
[2H]O[2H],CCOC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",-3.02,0.0,[-3.0232],['CompSol Binary (entry number=69226)'],20.027203556,88.106,1,6
[2H]O[2H],CCCCCCOC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3",-2.44,0.0,[-2.4357],['CompSol Binary (entry number=69227)'],20.027203556,144.214,1,10
[2H]O[2H],CC(=O)OC,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3,-3.17,0.0,[-3.1669],['CompSol Binary (entry number=69228)'],20.027203556,74.079,1,5
[2H]O[2H],CCCCCOC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3",-2.55,0.0,[-2.5481],['CompSol Binary (entry number=69229)'],20.027203556,130.187,1,9
[2H]O[2H],CCCOC(=O)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3",-2.84,0.0,[-2.8437],['CompSol Binary (entry number=69230)'],20.027203556,102.133,1,7
[2H]O[2H],CC#N,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C2H3N/c1-2-3/h1H3,-4.1,0.0,[-4.0962],['CompSol Binary (entry number=69231)'],20.027203556,41.053,1,3
[2H]O[2H],C1=CC=CC=C1,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H,-1.01,0.0,[-1.0121],['CompSol Binary (entry number=69232)'],20.027203556,78.114,1,6
[2H]O[2H],C1=CC=C(C=C1)C#N,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,-3.82,0.0,[-3.821],['CompSol Binary (entry number=69236)'],20.027203556,103.124,1,8
[2H]O[2H],CCCC=O,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",-3.11,0.0,[-3.1087],['CompSol Binary (entry number=69237)'],20.027203556,72.107,1,5
[2H]O[2H],CCCC#N,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3",-3.58,0.0,[-3.5786],['CompSol Binary (entry number=69238)'],20.027203556,69.107,1,5
[2H]O[2H],CCCC(=O)OCC,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3",-2.59,0.0,[-2.5915],['CompSol Binary (entry number=69239)'],20.027203556,116.16,1,8
[2H]O[2H],C1CCC(CC1)O,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",-5.7,0.0,[-5.6951],['CompSol Binary (entry number=69248)'],20.027203556,100.161,1,7
[2H]O[2H],C1CCC(=O)C1,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2,-4.75,0.0,[-4.7451],['CompSol Binary (entry number=69255)'],20.027203556,84.118,1,6
[2H]O[2H],C(Br)Br,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/CH2Br2/c2-1-3/h1H2,-2.03,0.0,[-2.0268],['CompSol Binary (entry number=69258)'],20.027203556,173.835,1,3
[2H]O[2H],C(Cl)Cl,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/CH2Cl2/c2-1-3/h1H2,-1.5,0.0,[-1.4996],['CompSol Binary (entry number=69259)'],20.027203556,84.933,1,3
[2H]O[2H],CCO,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",-5.08,0.0,[-5.0781],['CompSol Binary (entry number=69260)'],20.027203556,46.069,1,3
[2H]O[2H],CCOC=O,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3",-2.64,0.0,[-2.6367],['CompSol Binary (entry number=69261)'],20.027203556,74.079,1,5
[2H]O[2H],COC=O,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C2H4O2/c1-4-2-3/h2H,1H3",-2.82,0.0,[-2.8187],['CompSol Binary (entry number=69262)'],20.027203556,60.052,1,4
[2H]O[2H],CCCOC=O,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3",-2.55,0.0,[-2.5474],['CompSol Binary (entry number=69263)'],20.027203556,88.106,1,6
[2H]O[2H],CCCCCC=O,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3",-2.75,0.0,[-2.7454],['CompSol Binary (entry number=69266)'],20.027203556,100.161,1,7
[2H]O[2H],CCCCCC#N,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3",-3.25,0.0,[-3.2468],['CompSol Binary (entry number=69267)'],20.027203556,97.161,1,7
[2H]O[2H],CO,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/CH4O/c1-2/h2H,1H3",-5.1,0.043,"[-5.0527, -5.1389]","['CompSol Binary (entry number=69268)', 'CompSol Binary (entry number=69269)']",20.027203556,32.042,1,2
[2H]O[2H],COC1=CC=CC=C1,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",-2.62,0.0,[-2.6181],['CompSol Binary (entry number=69270)'],20.027203556,108.14,1,8
[2H]O[2H],CC1=CC=CC=C1,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",-0.99,0.0,[-0.9912],['CompSol Binary (entry number=69275)'],20.027203556,92.141,1,7
[2H]O[2H],CC(=O)N(C)C,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C4H9NO/c1-4(6)5(2)3/h1-3H3,-7.78,0.0,[-7.7779],['CompSol Binary (entry number=69276)'],20.027203556,87.122,1,6
[2H]O[2H],CN(C)C=O,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3",-7.47,0.0,[-7.4653],['CompSol Binary (entry number=69277)'],20.027203556,73.095,1,5
[2H]O[2H],CC[N+](=O)[O-],InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C2H5NO2/c1-2-3(4)5/h2H2,1H3",-3.75,0.0,[-3.7462],['CompSol Binary (entry number=69281)'],20.027203556,75.067,1,5
[2H]O[2H],C[N+](=O)[O-],InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/CH3NO2/c1-2(3)4/h1H3,-4.01,0.0,[-4.0107],['CompSol Binary (entry number=69282)'],20.027203556,61.04,1,4
[2H]O[2H],CCCCC=O,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3",-2.89,0.0,[-2.8919],['CompSol Binary (entry number=69283)'],20.027203556,86.134,1,6
[2H]O[2H],CCCCC#N,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3",-3.42,0.0,[-3.4248],['CompSol Binary (entry number=69286)'],20.027203556,83.134,1,6
[2H]O[2H],CCC=O,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3",-3.31,0.0,[-3.314],['CompSol Binary (entry number=69287)'],20.027203556,58.08,1,4
[2H]O[2H],CCC#N,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C3H5N/c1-2-3-4/h2H2,1H3",-3.79,0.0,[-3.787],['CompSol Binary (entry number=69288)'],20.027203556,55.08,1,4
[2H]O[2H],CCC(=O)OCC,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3",-2.8,0.0,[-2.7951],['CompSol Binary (entry number=69289)'],20.027203556,102.133,1,7
[2H]O[2H],C1=CC=NC=C1,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H,-4.52,0.0,[-4.521],['CompSol Binary (entry number=69290)'],20.027203556,79.102,1,6
[2H]O[2H],C(Cl)(Cl)(Cl)Cl,InChI=1/H2O/h1H2/i/hD2/f/i1D2,"InChI=1/CCl4/c2-1(3,4)5",-0.62,0.0,[-0.6154],['CompSol Binary (entry number=69291)'],20.027203556,153.823,1,5
[2H]O[2H],C1CCOCC1,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2,-3.08,0.0,[-3.0766],['CompSol Binary (entry number=69292)'],20.027203556,86.134,1,6
[2H]O[2H],C1CCOC1,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-3.5,0.0,[-3.5044],['CompSol Binary (entry number=69298)'],20.027203556,72.107,1,5
[2H]O[2H],C(Cl)(Cl)Cl,InChI=1/H2O/h1H2/i/hD2/f/i1D2,InChI=1/CHCl3/c2-1(3)4/h1H,-1.26,0.0,[-1.2613],['CompSol Binary (entry number=69299)'],20.027203556,119.378,1,4