| Chromophore,Solvent,2,3,Absorption max (nm),5,6,column_name,8,9,10,11 |
| 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,CCCC,InChI=1/H2O/h1H2,"InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",2.068,0.0116619037896907,"[2.07, 2.07, 2.07, 2.07, 2.07, 2.05, 2.05, 2.07, 2.07, 2.07, 2.07, 2.07, 2.05, 2.07, 2.1]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" '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 (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=85)'""]",18.015,58.124,1,4 |
| O,CC(C)C,InChI=1/H2O/h1H2,"InChI=1/C4H10/c1-4(2)3/h4H,1-3H3",2.31777777777778,0.0062853936105471,"[2.32, 2.32, 2.32, 2.32, 2.32, 2.32, 2.32, 2.32, 2.3]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=98)'""]",18.015,58.124,1,4 |
| 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 |
| O,C1CC1,InChI=1/H2O/h1H2,InChI=1/C3H6/c1-2-3-1/h1-3H2,0.75,0.0,[0.75],"["" 'FreeSolv (entry number=141)'""]",18.015,42.081,1,3 |
| O,C1CCCC1,InChI=1/H2O/h1H2,InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2,1.20112307692308,0.0039871242472882,"[1.2, 1.2, 1.2, 1.2, 1.2, 1.2, 1.2, 1.2, 1.2, 1.2, 1.2099, 1.1948, 1.2099]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=553)'"", "" 'CompSol Binary (entry number=66429)'"", "" 'CompSol Binary (entry number=66438)'"", "" 'CompSol Binary (entry number=66447)'""]",18.015,70.135,1,5 |
| O,C1CCCCC1,InChI=1/H2O/h1H2,InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2,1.21592291666667,0.061072147359985,"[1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.23, 1.2384, 1.2018, 1.2206, 0.8691, 1.2617, 1.0166, 1.1261]","["" '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 (A25)'"", "" '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 (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=269)'"", "" 'CompSol Binary (entry number=66355)'"", "" 'CompSol Binary (entry number=66356)'"", "" 'CompSol Binary (entry number=66360)'"", "" 'CompSol Binary (entry number=66361)'"", "" 'CompSol Binary (entry number=66369)'"", "" 'CompSol Binary (entry number=66375)'"", "" 'CompSol Binary (entry number=66387)'""]",18.015,84.162,1,6 |
| O,CC1CCCCC1,InChI=1/H2O/h1H2,"InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3",1.699756,0.0237009211635329,"[1.71, 1.71, 1.71, 1.71, 1.71, 1.71, 1.71, 1.71, 1.71, 1.71, 1.65, 1.65, 1.71, 1.71, 1.71, 1.71, 1.71, 1.71, 1.71, 1.71, 1.71, 1.7, 1.6159, 1.6939, 1.6941]","["" '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 (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)'"", "" 'FreeSolv (entry number=289)'"", "" 'CompSol Binary (entry number=68063)'"", "" 'CompSol Binary (entry number=68073)'"", "" 'CompSol Binary (entry number=68078)'""]",18.015,98.189,1,7 |
| O,C=C,InChI=1/H2O/h1H2,InChI=1/C2H4/c1-2/h1-2H2,1.27716,0.0073000273972088,"[1.28, 1.28, 1.28, 1.28, 1.28, 1.28, 1.28, 1.28, 1.28, 1.28, 1.28, 1.28, 1.28, 1.28, 1.28, 1.28, 1.28, 1.2606, 1.2526, 1.27]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" '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 (A6)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=261)'"", "" 'CompSol Binary (entry number=66832)'"", "" 'CompSol Binary (entry number=66833)'"", "" 'CompSol Binary (entry number=66836)'""]",18.015,28.054,1,2 |
| O,CC=C,InChI=1/H2O/h1H2,"InChI=1/C3H6/c1-3-2/h3H,1H2,2H3",1.21589444444444,0.106257864923142,"[1.32, 1.32, 1.32, 1.32, 1.32, 1.32, 1.32, 1.32, 1.32, 1.1895, 1.1155, 1.0978, 1.0978, 1.0806, 1.1238, 1.1061, 1.1061, 1.0889]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=266)'"", "" 'CompSol Binary (entry number=63337)'"", "" 'CompSol Binary (entry number=63340)'"", "" 'CompSol Binary (entry number=63341)'"", "" 'CompSol Binary (entry number=63342)'"", "" 'CompSol Binary (entry number=63343)'"", "" 'CompSol Binary (entry number=63344)'"", "" 'CompSol Binary (entry number=63345)'"", "" 'CompSol Binary (entry number=63346)'"", "" 'CompSol Binary (entry number=63347)'""]",18.015,42.081,1,3 |
| O,C=CC=C,InChI=1/H2O/h1H2,"InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2",0.604444444444444,0.0157134840263677,"[0.61, 0.61, 0.61, 0.61, 0.61, 0.61, 0.61, 0.61, 0.56]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=68)'""]",18.015,54.092,1,4 |
| O,CC(C)=C,InChI=1/H2O/h1H2,"InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3",1.1699875,0.0049750471103297,"[1.17, 1.17, 1.17, 1.17, 1.17, 1.17, 1.16, 1.1799]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=489)'"", "" 'CompSol Binary (entry number=64039)'""]",18.015,56.108,1,4 |
| O,CCC=C,InChI=1/H2O/h1H2,"InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3",1.36476,0.0304799999999999,"[1.38, 1.38, 1.38, 1.38, 1.3038]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=439)'"", "" 'CompSol Binary (entry number=62792)'""]",18.015,56.108,1,4 |
| O,C1CC=CC1,InChI=1/H2O/h1H2,"InChI=1/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2",0.53842,0.0669347264131258,"[0.56, 0.56, 0.56, 0.56, 0.56, 0.56, 0.56, 0.56, 0.5665, 0.3377]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=629)'"", "" 'CompSol Binary (entry number=66454)'"", "" 'CompSol Binary (entry number=66459)'""]",18.015,68.119,1,5 |
| O,CCCC=C,InChI=1/H2O/h1H2,"InChI=1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",1.67906451612903,0.0051238561831128,"[1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.68, 1.651]","["" '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 (A26)'"", "" '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 (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=340)'"", "" 'CompSol Binary (entry number=63203)'""]",18.015,70.135,1,5 |
| O,CCCCC=C,InChI=1/H2O/h1H2,"InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3",1.58336428571429,0.0146145772209441,"[1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.58, 1.6576, 1.5966]","["" '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 (A26)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A3)'"", "" '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=195)'"", "" 'CompSol Binary (entry number=63028)'"", "" 'CompSol Binary (entry number=63034)'""]",18.015,84.162,1,6 |
| O,CC#C,InChI=1/H2O/h1H2,"InChI=1/C3H4/c1-3-2/h1H,2H3",-0.48,0.0,"[-0.48, -0.48, -0.48, -0.48, -0.48]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=282)'""]",18.015,40.065,1,3 |
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| O,Cc1ccc(C)cc1,InChI=1/H2O/h1H2,"InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",-0.749976923076923,0.0743526436739258,"[-0.8, -0.8, -0.8, -0.8, -0.8, -0.8, -0.8, -0.8, -0.8, -0.8, -0.8, -0.8, -0.8109, -0.7729, -0.8169, -0.7451, -0.7051, -0.7698, -0.6592, -0.7029, -0.6734, -0.6874, -0.7708, -0.6696, -0.5304, -0.585]","["" 'Abraham Paper (A10)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=31)'"", "" 'CompSol Binary (entry number=62605)'"", "" 'CompSol Binary (entry number=62607)'"", "" 'CompSol Binary (entry number=62615)'"", "" 'CompSol Binary (entry number=62616)'"", "" 'CompSol Binary (entry number=62619)'"", "" 'CompSol Binary (entry number=62620)'"", "" 'CompSol Binary (entry number=62623)'"", "" 'CompSol Binary (entry number=62624)'"", "" 'CompSol Binary (entry number=62628)'"", "" 'CompSol Binary (entry number=62629)'"", "" 'CompSol Binary (entry number=62633)'"", "" 'CompSol Binary (entry number=62641)'"", "" 'CompSol Binary (entry number=62642)'"", "" 'CompSol Binary (entry number=62643)'""]",18.015,106.168,1,8 |
| O,c1ccc2ccccc2c1,InChI=1/H2O/h1H2,InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,-2.3697375,0.0396141842494579,"[-2.4, -2.4, -2.4, -2.4, -2.36, -2.36, -2.36, -2.36, -2.36, -2.36, -2.4, -2.4, -2.36, -2.36, -2.4, -2.2358]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" '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 (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=226)'"", "" 'CompSol Binary (entry number=68223)'""]",18.015,128.174,1,10 |
| O,c1ccc2cc3ccccc3cc2c1,InChI=1/H2O/h1H2,InChI=1/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H,-4.12357142857143,0.033403837003114,"[-4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -4.13, -3.95]","["" '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 (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 (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=240)'""]",18.015,178.234,1,14 |
| O,CO,InChI=1/H2O/h1H2,"InChI=1/CH4O/c1-2/h2H,1H3",-5.08364561403509,0.0378038801970947,"[-5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.1, -5.0444, -5.0012, -5.1248, -4.9768, -5.0417, -5.0345, -5.0204, -5.0828, -5.0381, -5.0828, -5.0066, -5.0638, -5.0417, -5.0984, -4.9098]","["" '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 (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A26)'"", "" '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 (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 (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=355)'"", "" 'CompSol Binary (entry number=67671)'"", "" 'CompSol Binary (entry number=67681)'"", "" 'CompSol Binary (entry number=67683)'"", "" 'CompSol Binary (entry number=67780)'"", "" 'CompSol Binary (entry number=67790)'"", "" 'CompSol Binary (entry number=67797)'"", "" 'CompSol Binary (entry number=67809)'"", "" 'CompSol Binary (entry number=67813)'"", "" 'CompSol Binary (entry number=67816)'"", "" 'CompSol Binary (entry number=67823)'"", "" 'CompSol Binary (entry number=67824)'"", "" 'CompSol Binary (entry number=67825)'"", "" 'CompSol Binary (entry number=67826)'"", "" 'CompSol Binary (entry number=67848)'"", "" 'CompSol Binary (entry number=67849)'""]",18.015,32.042,1,2 |
| 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,OCCO,InChI=1/H2O/h1H2,"InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2",-9.3,0.0,[-9.3],"["" 'FreeSolv (entry number=153)'""]",18.015,62.068,1,4 |
| 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,OC1CCCC1,InChI=1/H2O/h1H2,"InChI=1/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2",-5.49666666666667,0.0047140452079102,"[-5.5, -5.5, -5.49]","["" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=411)'""]",18.015,86.134,1,6 |
| 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,Oc1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",-6.61666666666667,0.0074535599249994,"[-6.62, -6.62, -6.62, -6.62, -6.62, -6.6]","["" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=466)'""]",18.015,94.113,1,7 |
| 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 |
| O,Cc1ccc(O)cc1,InChI=1/H2O/h1H2,"InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",-6.1375,0.0043301270189221,"[-6.14, -6.14, -6.14, -6.13]","["" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=626)'""]",18.015,108.14,1,8 |
| O,CCCCCCCO,InChI=1/H2O/h1H2,"InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3",-4.23944117647059,0.0805141716340052,"[-4.22, -4.22, -4.22, -4.22, -4.22, -4.22, -4.22, -4.22, -4.22, -4.21, -4.2478, -4.2138, -4.2255, -4.1451, -4.2058, -4.3011, -4.5414]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=5)'"", "" 'CompSol Binary (entry number=62914)'"", "" 'CompSol Binary (entry number=62929)'"", "" 'CompSol Binary (entry number=62930)'"", "" 'CompSol Binary (entry number=62932)'"", "" 'CompSol Binary (entry number=62941)'"", "" 'CompSol Binary (entry number=62949)'"", "" 'CompSol Binary (entry number=62981)'""]",18.015,116.204,1,8 |
| O,COC,InChI=1/H2O/h1H2,InChI=1/C2H6O/c1-3-2/h1-2H3,-1.91,0.0,"[-1.91, -1.91, -1.91, -1.91, -1.91, -1.91, -1.91]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=446)'""]",18.015,46.069,1,3 |
| O,C1CCOC1,InChI=1/H2O/h1H2,InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2,-3.48807,0.0067552522775492,"[-3.48, -3.49, -3.49, -3.49, -3.49, -3.49, -3.49, -3.49, -3.49, -3.49, -3.49, -3.48, -3.48, -3.49, -3.49, -3.49, -3.49, -3.49, -3.49, -3.49, -3.49, -3.49, -3.49, -3.49, -3.49, -3.48, -3.47, -3.4729, -3.4895, -3.5097]","["" '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 (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 (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=494)'"", "" 'CompSol Binary (entry number=68981)'"", "" 'CompSol Binary (entry number=68984)'"", "" 'CompSol Binary (entry number=68989)'""]",18.015,72.107,1,5 |
| 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,CCCOC,InChI=1/H2O/h1H2,"InChI=1/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3",-1.66,0.0,[-1.66],"["" 'FreeSolv (entry number=117)'""]",18.015,74.123,1,5 |
| O,COC(C)C,InChI=1/H2O/h1H2,"InChI=1/C4H10O/c1-4(2)5-3/h4H,1-3H3",-2.01,0.0,[-2.01],"["" 'FreeSolv (entry number=183)'""]",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 |
| O,O=Cc1ccccc1,InChI=1/H2O/h1H2,InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,-4.02,0.0,"[-4.02, -4.02, -4.02]","["" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=173)'""]",18.015,106.124,1,8 |
| O,CC(C)=O,InChI=1/H2O/h1H2,InChI=1/C3H6O/c1-3(2)4/h1-2H3,-3.83582903225806,0.0643456853382114,"[-3.81, -3.81, -3.81, -3.81, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.81, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.86, -3.81, -3.81, -3.8, -3.8458, -3.8229, -4.2528, -3.7692, -3.7793, -3.8335, -3.8017, -3.7762, -3.7703, -3.7608, -3.7993, -3.8241, -3.7904, -3.7755, -3.7733, -3.7684, -3.7682, -3.7705, -3.7659, -3.7685, -3.8153, -3.7995]","["" '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 (A25)'"", "" '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 (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=488)'"", "" 'CompSol Binary (entry number=64395)'"", "" 'CompSol Binary (entry number=64396)'"", "" 'CompSol Binary (entry number=64402)'"", "" 'CompSol Binary (entry number=64427)'"", "" 'CompSol Binary (entry number=64428)'"", "" 'CompSol Binary (entry number=64429)'"", "" 'CompSol Binary (entry number=64441)'"", "" 'CompSol Binary (entry number=64442)'"", "" 'CompSol Binary (entry number=64443)'"", "" 'CompSol Binary (entry number=64445)'"", "" 'CompSol Binary (entry number=64448)'"", "" 'CompSol Binary (entry number=64453)'"", "" 'CompSol Binary (entry number=64455)'"", "" 'CompSol Binary (entry number=64460)'"", "" 'CompSol Binary (entry number=64461)'"", "" 'CompSol Binary (entry number=64462)'"", "" 'CompSol Binary (entry number=64463)'"", "" 'CompSol Binary (entry number=64465)'"", "" 'CompSol Binary (entry number=64466)'"", "" 'CompSol Binary (entry number=64474)'"", "" 'CompSol Binary (entry number=64475)'"", "" 'CompSol Binary (entry number=64482)'""]",18.015,58.08,1,4 |
| 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 |
| O,CCCC(C)=O,InChI=1/H2O/h1H2,"InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3",-3.45509285714286,0.124318706007042,"[-3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.52, -3.1246, -3.3452, -3.1787, -3.3635, -3.3946, -3.2868, -3.1292]","["" '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)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=458)'"", "" 'CompSol Binary (entry number=64263)'"", "" 'CompSol Binary (entry number=64265)'"", "" 'CompSol Binary (entry number=64266)'"", "" 'CompSol Binary (entry number=64269)'"", "" 'CompSol Binary (entry number=64270)'"", "" 'CompSol Binary (entry number=64275)'"", "" 'CompSol Binary (entry number=64280)'""]",18.015,86.134,1,6 |
| 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,CC(=O)C(C)(C)C,InChI=1/H2O/h1H2,"InChI=1/C6H12O/c1-5(7)6(2,3)4/h1-4H3",-3.11,0.0,"[-3.11, -3.11]","["" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=229)'""]",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,CCCC(=O)CCC,InChI=1/H2O/h1H2,"InChI=1/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3",-2.92,0.0,"[-2.92, -2.92]","["" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=418)'""]",18.015,114.188,1,8 |
| O,CC(=O)c1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",-4.58,0.0,"[-4.58, -4.58, -4.58, -4.58]","["" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=534)'""]",18.015,120.151,1,9 |
| O,CCCCC(=O)CCCC,InChI=1/H2O/h1H2,"InChI=1/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3",-2.64,0.0,[-2.64],"["" 'FreeSolv (entry number=585)'""]",18.015,142.242,1,10 |
| O,CCCC(O)=O,InChI=1/H2O/h1H2,"InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H",-6.3375,0.017853571071357,"[-6.32, -6.32, -6.36, -6.35]","["" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=214)'""]",18.015,88.106,1,6 |
| O,CCCCC(O)=O,InChI=1/H2O/h1H2,"InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/f/h6H",-6.13333333333333,0.0449691252107733,"[-6.07, -6.17, -6.16]","["" 'Abraham Paper (A16)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=202)'""]",18.015,102.133,1,7 |
| O,CCCCCC(O)=O,InChI=1/H2O/h1H2,"InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/f/h7H",-6.10666666666667,0.153260852434302,"[-5.89, -6.22, -6.21]","["" 'Abraham Paper (A27)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=158)'""]",18.015,116.16,1,8 |
| 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,CCC(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3",-2.93,0.0,"[-2.93, -2.93, -2.93, -2.93]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=552)'""]",18.015,88.106,1,6 |
| 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,CCCC(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3",-2.83666666666667,0.0047140452079102,"[-2.84, -2.84, -2.83]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'FreeSolv (entry number=46)'""]",18.015,102.133,1,7 |
| 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,CCCCC(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3",-2.56,0.0,"[-2.56, -2.56, -2.56, -2.56]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=412)'""]",18.015,116.16,1,8 |
| 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,CCCCCC(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",-2.49666666666667,0.0047140452079102,"[-2.5, -2.5, -2.49]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'FreeSolv (entry number=564)'""]",18.015,130.187,1,9 |
| 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,CCN,InChI=1/H2O/h1H2,"InChI=1/C2H7N/c1-2-3/h2-3H2,1H3",-4.5,0.0,"[-4.5, -4.5, -4.5, -4.5, -4.5]","["" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=76)'""]",18.015,45.085,1,3 |
| O,CNC,InChI=1/H2O/h1H2,"InChI=1/C2H7N/c1-3-2/h3H,1-2H3",-4.29833333333333,0.0037267799624995,"[-4.3, -4.3, -4.3, -4.3, -4.3, -4.29]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=123)'""]",18.015,45.085,1,3 |
| O,C1CNC1,InChI=1/H2O/h1H2,"InChI=1/C3H7N/c1-2-4-3-1/h4H,1-3H2",-5.56,0.0,[-5.56],"["" 'FreeSolv (entry number=48)'""]",18.015,57.096,1,4 |
| 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,C1CCNC1,InChI=1/H2O/h1H2,"InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",-5.48,0.0,[-5.48],"["" 'FreeSolv (entry number=639)'""]",18.015,71.123,1,5 |
| O,C1CNCCN1,InChI=1/H2O/h1H2,"InChI=1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",-7.4,0.0,[-7.4],"["" 'FreeSolv (entry number=422)'""]",18.015,86.138,1,6 |
| 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,CCNCC,InChI=1/H2O/h1H2,"InChI=1/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",-4.0775,0.0043301270189221,"[-4.08, -4.08, -4.08, -4.07]","["" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=35)'""]",18.015,73.139,1,5 |
| O,CN1CCNCC1,InChI=1/H2O/h1H2,"InChI=1/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3",-7.77,0.0,[-7.77],"["" 'FreeSolv (entry number=75)'""]",18.015,100.165,1,7 |
| 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,CN1CCN(C)CC1,InChI=1/H2O/h1H2,"InChI=1/C6H14N2/c1-7-3-5-8(2)6-4-7/h3-6H2,1-2H3",-7.58,0.0,[-7.58],"["" 'FreeSolv (entry number=162)'""]",18.015,114.192,1,8 |
| O,CCCNCCC,InChI=1/H2O/h1H2,"InChI=1/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3",-3.655,0.0050000000000001,"[-3.66, -3.65]","["" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=49)'""]",18.015,101.193,1,7 |
| 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,Cc1cnccn1,InChI=1/H2O/h1H2,"InChI=1/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3",-5.51,0.0,[-5.51],"["" 'FreeSolv (entry number=426)'""]",18.015,94.117,1,7 |
| 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,Cc1ccccn1,InChI=1/H2O/h1H2,"InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",-4.635,0.0049999999999998,"[-4.64, -4.63]","["" 'Abraham Paper (A3)'"", "" 'FreeSolv (entry number=58)'""]",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,CNc1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",-4.69,0.0,[-4.69],"["" 'FreeSolv (entry number=187)'""]",18.015,107.156,1,8 |
| O,Cc1ccnc(C)c1,InChI=1/H2O/h1H2,"InChI=1/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",-4.86,0.0,[-4.86],"["" 'FreeSolv (entry number=160)'""]",18.015,107.156,1,8 |
| O,Cc1ccc(C)nc1,InChI=1/H2O/h1H2,"InChI=1/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",-4.72,0.0,[-4.72],"["" 'FreeSolv (entry number=506)'""]",18.015,107.156,1,8 |
| O,Cc1cccc(C)n1,InChI=1/H2O/h1H2,"InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",-4.59,0.0,[-4.59],"["" 'FreeSolv (entry number=306)'""]",18.015,107.156,1,8 |
| 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,CC(C)[N+]([O-])=O,InChI=1/H2O/h1H2,"InChI=1/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3",-3.13,0.0,[-3.13],"["" 'FreeSolv (entry number=547)'""]",18.015,89.094,1,6 |
| O,CCCC[N+]([O-])=O,InChI=1/H2O/h1H2,"InChI=1/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3",-3.095,0.0050000000000001,"[-3.1, -3.09]","["" 'Abraham Paper (A16)'"", "" 'FreeSolv (entry number=349)'""]",18.015,103.121,1,7 |
| 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,Sc1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",-2.55,0.0,[-2.55],"["" 'FreeSolv (entry number=15)'""]",18.015,110.181,1,7 |
| 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,CCSCC,InChI=1/H2O/h1H2,"InChI=1/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3",-1.46,0.0,[-1.46],"["" 'FreeSolv (entry number=333)'""]",18.015,90.191,1,5 |
| O,CCCSCCC,InChI=1/H2O/h1H2,"InChI=1/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3",-1.28,0.0,[-1.28],"["" 'FreeSolv (entry number=102)'""]",18.015,118.245,1,7 |
| O,CSc1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",-2.73,0.0,[-2.73],"["" 'FreeSolv (entry number=147)'""]",18.015,124.208,1,8 |
| 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,COCCO,InChI=1/H2O/h1H2,"InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",-6.77333333333333,0.12657891697365,"[-6.93, -6.77, -6.619999999999999]","["" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=556)'""]",18.015,76.095,1,5 |
| O,COCCN,InChI=1/H2O/h1H2,"InChI=1/C3H9NO/c1-5-3-2-4/h2-4H2,1H3",-6.55,0.0,[-6.55],"["" 'FreeSolv (entry number=550)'""]",18.015,75.111,1,5 |
| O,C1COCCN1,InChI=1/H2O/h1H2,"InChI=1/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",-7.17,0.0,[-7.17],"["" 'FreeSolv (entry number=524)'""]",18.015,87.122,1,6 |
| O,Oc1cccc(C=O)c1,InChI=1/H2O/h1H2,"InChI=1/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H",-9.515,0.0049999999999998,"[-9.51, -9.52]","["" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=239)'""]",18.015,122.123,1,9 |
| O,CF,InChI=1/H2O/h1H2,InChI=1/CH3F/c1-2/h1H3,-0.22,0.0,[-0.22],"["" 'FreeSolv (entry number=364)'""]",18.015,34.033,1,2 |
| 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,CCl,InChI=1/H2O/h1H2,InChI=1/CH3Cl/c1-2/h1H3,-0.55,0.0,"[-0.55, -0.55, -0.55, -0.55, -0.55, -0.55, -0.55, -0.55, -0.55]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=86)'""]",18.015,50.488,1,2 |
| 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,CCCl,InChI=1/H2O/h1H2,"InChI=1/C2H5Cl/c1-2-3/h2H2,1H3",-0.63,0.0,"[-0.63, -0.63, -0.63, -0.63, -0.63, -0.63, -0.63]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A26)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=535)'""]",18.015,64.515,1,3 |
| 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,InChI=1/H2O/h1H2,"InChI=1/C2H3Cl/c1-2-3/h2H,1H2",-0.59,0.0,[-0.59],"["" 'FreeSolv (entry number=416)'""]",18.015,62.499,1,3 |
| O,ClCC=C,InChI=1/H2O/h1H2,"InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2",-0.57,0.0,[-0.57],"["" 'FreeSolv (entry number=175)'""]",18.015,76.526,1,4 |
| 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,Clc1ccc(Cl)cc1,InChI=1/H2O/h1H2,InChI=1/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,-1.01,0.0,"[-1.01, -1.01, -1.01, -1.01, -1.01]","["" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A25)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=338)'""]",18.015,147.004,1,8 |
| O,CBr,InChI=1/H2O/h1H2,InChI=1/CH3Br/c1-2/h1H3,-0.82,0.0,[-0.82],"["" 'FreeSolv (entry number=354)'""]",18.015,94.939,1,2 |
| 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,CCCCCBr,InChI=1/H2O/h1H2,"InChI=1/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3",-0.1,0.0,[-0.1],"["" 'FreeSolv (entry number=566)'""]",18.015,151.047,1,6 |
| 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,FC(F)(F)Br,InChI=1/H2O/h1H2,"InChI=1/CBrF3/c2-1(3,4)5",1.79,0.0,[1.79],"["" 'FreeSolv (entry number=217)'""]",18.015,148.909,1,5 |
| O,FCCl,InChI=1/H2O/h1H2,InChI=1/CH2ClF/c2-1-3/h1H2,-0.77,0.0,[-0.77],"["" 'FreeSolv (entry number=339)'""]",18.015,68.478,1,3 |
| O,FC(F)(F)F,InChI=1/H2O/h1H2,"InChI=1/CF4/c2-1(3,4)5",3.135,0.0149999999999999,"[3.15, 3.15, 3.12, 3.15, 3.15, 3.12, 3.12, 3.12]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'FreeSolv (entry number=51)'""]",18.015,88.003,1,5 |
| O,ClCCBr,InChI=1/H2O/h1H2,InChI=1/C2H4BrCl/c3-1-2-4/h1-2H2,-1.95,0.0,[-1.95],"["" 'FreeSolv (entry number=317)'""]",18.015,143.411,1,4 |
| 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,FC(F)(Cl)C(F)(Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C2Cl3F3/c3-1(4,6)2(5,7)8",1.77,0.0,"[1.77, 1.77, 1.77, 1.77]","["" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'FreeSolv (entry number=254)'""]",18.015,187.375,1,8 |
| O,OCC(F)(F)F,InChI=1/H2O/h1H2,"InChI=1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",-4.31,0.0,"[-4.31, -4.31, -4.31, -4.31, -4.31]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=618)'""]",18.015,100.039,1,6 |
| O,N,InChI=1/H2O/h1H2,InChI=1/H3N/h1H3,-4.33625,0.0239465550758349,"[-4.35, -4.35, -4.35, -4.35, -4.35, -4.35, -4.3, -4.29]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=62)'""]",18.015,17.031,1,1 |
| 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,CO[P](=O)(OC)OC,InChI=1/H2O/h1H2,"InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",-8.7,0.0,[-8.7],"["" 'FreeSolv (entry number=255)'""]",18.015,140.075,1,8 |
| O,CCO[P](=O)(OCC)OCC,InChI=1/H2O/h1H2,"InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3",-7.5,0.0,[-7.5],"["" 'FreeSolv (entry number=617)'""]",18.015,182.156,1,11 |
| 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,C1CCNCC1,InChI=1/H2O/h1H2,"InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",-5.11,0.0,[-5.11],"["" 'FreeSolv (entry number=126)'""]",18.015,85.15,1,6 |
| O,CN1CCOCC1,InChI=1/H2O/h1H2,"InChI=1/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3",-6.32,0.0,[-6.32],"["" 'FreeSolv (entry number=118)'""]",18.015,101.149,1,7 |
| O,CN,InChI=1/H2O/h1H2,"InChI=1/CH5N/c1-2/h2H2,1H3",-4.558,0.0039999999999999,"[-4.56, -4.56, -4.56, -4.56, -4.55]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A6)'"", "" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=608)'""]",18.015,31.058,1,2 |
| O,CCc1cnccn1,InChI=1/H2O/h1H2,"InChI=1/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3",-5.45,0.0,[-5.45],"["" 'FreeSolv (entry number=4)'""]",18.015,108.144,1,8 |
| 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,CCCCCCCC=O,InChI=1/H2O/h1H2,"InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3",-2.29,0.0,"[-2.29, -2.29, -2.29, -2.29, -2.29]","["" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A11)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A5)'"", "" 'FreeSolv (entry number=360)'""]",18.015,128.215,1,9 |
| O,CCCCCCCC(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3",-2.04,0.0,[-2.04],"["" 'FreeSolv (entry number=638)'""]",18.015,158.241,1,11 |
| 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,CCOc1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3",-2.22,0.0,[-2.22],"["" 'FreeSolv (entry number=18)'""]",18.015,122.167,1,9 |
| O,ClCC(Cl)(Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C2H2Cl4/c3-1-2(4,5)6/h1H2",-1.43,0.0,[-1.43],"["" 'FreeSolv (entry number=551)'""]",18.015,167.85,1,6 |
| 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,Cc1ccccc1Cl,InChI=1/H2O/h1H2,"InChI=1/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3",-1.14,0.0,[-1.14],"["" 'FreeSolv (entry number=178)'""]",18.015,126.586,1,8 |
| O,CC(C)CBr,InChI=1/H2O/h1H2,"InChI=1/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3",-0.03,0.0,"[-0.03, -0.03]","["" 'Abraham Paper (A27)'"", "" 'FreeSolv (entry number=87)'""]",18.015,137.02,1,5 |
| O,BrCC1=CC=CC=C1,InChI=1/H2O/h1H2,"InChI=1/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2",-2.38,0.0,[-2.38],"["" 'FreeSolv (entry number=115)'""]",18.015,171.037,1,8 |
| O,Cc1ccc(Br)cc1,InChI=1/H2O/h1H2,"InChI=1/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3",-1.39,0.0,[-1.39],"["" 'FreeSolv (entry number=323)'""]",18.015,171.037,1,8 |
| O,Cc1ccncc1C,InChI=1/H2O/h1H2,"InChI=1/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",-5.22,0.0,[-5.22],"["" 'FreeSolv (entry number=171)'""]",18.015,107.156,1,8 |
| 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,Cc1cncc(C)c1,InChI=1/H2O/h1H2,"InChI=1/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",-4.84,0.0,[-4.84],"["" 'FreeSolv (entry number=555)'""]",18.015,107.156,1,8 |
| O,CCc1ccncc1,InChI=1/H2O/h1H2,"InChI=1/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3",-4.73,0.0,[-4.73],"["" 'FreeSolv (entry number=231)'""]",18.015,107.156,1,8 |
| O,NC(=O)c1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/f/h8H2",-11.005,0.0049999999999998,"[-11.01, -11.0]","["" 'Abraham Paper (A8)'"", "" 'FreeSolv (entry number=546)'""]",18.015,121.139,1,9 |
| 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,CN(C)c1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",-3.45,0.0,[-3.45],"["" 'FreeSolv (entry number=182)'""]",18.015,121.183,1,9 |
| O,FC1=CNC(=O)NC1=O,InChI=1/H2O/h1H2,"InChI=1/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H",-16.92,0.0,[-16.92],"["" 'FreeSolv (entry number=429)'""]",18.015,130.078,1,9 |
| O,FC(F)(F)C1=CNC(=O)NC1=O,InChI=1/H2O/h1H2,"InChI=1/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)/f/h9-10H",-15.46,0.0,[-15.46],"["" 'FreeSolv (entry number=450)'""]",18.015,180.085,1,12 |
| O,ClC1=CNC(=O)NC1=O,InChI=1/H2O/h1H2,"InChI=1/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H",-17.74,0.0,[-17.74],"["" 'FreeSolv (entry number=590)'""]",18.015,146.533,1,9 |
| O,BrC1=CNC(=O)NC1=O,InChI=1/H2O/h1H2,"InChI=1/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H",-18.17,0.0,[-18.17],"["" 'FreeSolv (entry number=84)'""]",18.015,190.984,1,9 |
| O,CC(=O)OCC(COC(C)=O)OC(C)=O,InChI=1/H2O/h1H2,"InChI=1/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3",-8.84,0.0,[-8.84],"["" 'FreeSolv (entry number=445)'""]",18.015,218.205,1,15 |
| O,FC(F)(F)c1cccc(c1)C(F)(F)F,InChI=1/H2O/h1H2,"InChI=1/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H",1.07,0.0,[1.07],"["" 'FreeSolv (entry number=389)'""]",18.015,214.108,1,14 |
| O,COc1ccc(cc1)C(=O)N(C)C,InChI=1/H2O/h1H2,"InChI=1/C10H13NO2/c1-11(2)10(12)8-4-6-9(13-3)7-5-8/h4-7H,1-3H3",-11.01,0.0,[-11.01],"["" 'FreeSolv (entry number=1)'""]",18.015,179.219,1,13 |
| O,CN(C)C(=O)c1ccc(C)cc1,InChI=1/H2O/h1H2,"InChI=1/C10H13NO/c1-8-4-6-9(7-5-8)10(12)11(2)3/h4-7H,1-3H3",-9.76,0.0,[-9.76],"["" 'FreeSolv (entry number=417)'""]",18.015,163.22,1,12 |
| O,ClCCOCCCl,InChI=1/H2O/h1H2,InChI=1/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2,-4.23,0.0,[-4.23],"["" 'FreeSolv (entry number=351)'""]",18.015,143.013,1,7 |
| O,CC(OC(C)=O)OC(C)=O,InChI=1/H2O/h1H2,"InChI=1/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3",-4.97,0.0,[-4.97],"["" 'FreeSolv (entry number=589)'""]",18.015,146.142,1,10 |
| O,CCOC(C)OCC,InChI=1/H2O/h1H2,"InChI=1/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3",-3.28,0.0,[-3.28],"["" 'FreeSolv (entry number=525)'""]",18.015,118.176,1,8 |
| O,CCOC(=O)CC(=O)OCC,InChI=1/H2O/h1H2,"InChI=1/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3",-6.0,0.0,[-6.0],"["" 'FreeSolv (entry number=392)'""]",18.015,160.169,1,11 |
| 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,CC(=O)OCCOC(C)=O,InChI=1/H2O/h1H2,"InChI=1/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3",-6.34,0.0,[-6.34],"["" 'FreeSolv (entry number=21)'""]",18.015,146.142,1,10 |
| O,CCOCCOCC,InChI=1/H2O/h1H2,"InChI=1/C6H14O2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3",-3.54,0.0,[-3.54],"["" 'FreeSolv (entry number=299)'""]",18.015,118.176,1,8 |
| O,C1=CC=C(C=C1)OC=O,InChI=1/H2O/h1H2,InChI=1/C7H6O2/c8-6-9-7-4-2-1-3-5-7/h1-6H,-3.82,0.0,[-3.82],"["" 'FreeSolv (entry number=212)'""]",18.015,122.123,1,9 |
| O,[nH]1ccnc1,InChI=1/H2O/h1H2,"InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H",-9.63,0.0,[-9.63],"["" 'FreeSolv (entry number=90)'""]",18.015,68.079,1,5 |
| O,[O-][N+](=O)OCCO[N+]([O-])=O,InChI=1/H2O/h1H2,InChI=1/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2,-5.73,0.0,[-5.73],"["" 'FreeSolv (entry number=613)'""]",18.015,152.062,1,10 |
| O,CCCCO[N+]([O-])=O,InChI=1/H2O/h1H2,"InChI=1/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3",-2.09,0.0,[-2.09],"["" 'FreeSolv (entry number=593)'""]",18.015,119.12,1,8 |
| O,CC(C)CO[N+]([O-])=O,InChI=1/H2O/h1H2,"InChI=1/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3",-1.88,0.0,[-1.88],"["" 'FreeSolv (entry number=71)'""]",18.015,119.12,1,8 |
| O,O(CCO[N+]([O-])=O)[H],InChI=1/H2O/h1H2,"InChI=1/C2H5NO4/c4-1-2-7-3(5)6/h4H,1-2H2",-8.18,0.0,[-8.18],"["" 'FreeSolv (entry number=73)'""]",18.015,107.065,1,7 |
| O,COCN(c1c(CC)cccc1CC)C(=O)CCl,InChI=1/H2O/h1H2,"InChI=1/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3",-8.21,0.0,[-8.21],"["" 'FreeSolv (entry number=312)'""]",18.015,269.772,1,18 |
| O,C1=CC=C2C(=C1)C(N(N=N2)CS[P](=S)(OC)OC)=O,InChI=1/H2O/h1H2,"InChI=1/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3",-10.03,0.0,[-10.03],"["" 'FreeSolv (entry number=192)'""]",18.015,317.332,1,19 |
| O,C1(=CC(=CC(=C1N(CC)CCCC)[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,InChI=1/H2O/h1H2,"InChI=1/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3",-3.51,0.0,[-3.51],"["" 'FreeSolv (entry number=526)'""]",18.015,335.282,1,23 |
| O,CNC(=O)Oc1cccc2c1OC(C2)(C)C,InChI=1/H2O/h1H2,"InChI=1/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)/f/h13H",-9.61,0.0,[-9.61],"["" 'FreeSolv (entry number=114)'""]",18.015,221.256,1,16 |
| O,C1=C(C=CC(=C1)Cl)SCS[P](=S)(OCC)OCC,InChI=1/H2O/h1H2,"InChI=1/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3",-6.5,0.0,[-6.5],"["" 'FreeSolv (entry number=191)'""]",18.015,342.875,1,18 |
| O,C([N+](=O)[O-])(Cl)(Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/CCl3NO2/c2-1(3,4)5(6)7",-1.45,0.0,[-1.45],"["" 'FreeSolv (entry number=243)'""]",18.015,164.375,1,7 |
| O,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,InChI=1/H2O/h1H2,"InChI=1/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",-6.48,0.0,[-6.48],"["" 'FreeSolv (entry number=637)'""]",18.015,304.352,1,19 |
| O,COC1=C(Cl)C=CC(Cl)=C1C(=O)O,InChI=1/H2O/h1H2,"InChI=1/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/f/h11H",-9.86,0.0,[-9.86],"["" 'FreeSolv (entry number=329)'""]",18.015,221.039,1,13 |
| O,CCN(CC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3",-5.66,0.0,[-5.66],"["" 'FreeSolv (entry number=408)'""]",18.015,322.243,1,22 |
| O,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,InChI=1/H2O/h1H2,"InChI=1/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3",-6.1,0.0,[-6.1],"["" 'FreeSolv (entry number=22)'""]",18.015,384.487,1,19 |
| O,CC1=CC(=O)CC(C)(C)C1,InChI=1/H2O/h1H2,"InChI=1/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",-5.18,0.0,[-5.18],"["" 'FreeSolv (entry number=319)'""]",18.015,138.21,1,10 |
| O,CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3",-7.98,0.0,[-7.98],"["" 'FreeSolv (entry number=415)'""]",18.015,345.377,1,23 |
| O,CC(=O)CO[N+]([O-])=O,InChI=1/H2O/h1H2,"InChI=1/C3H5NO4/c1-3(5)2-8-4(6)7/h2H2,1H3",-5.99,0.0,[-5.99],"["" 'FreeSolv (entry number=562)'""]",18.015,119.076,1,8 |
| O,CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",-6.74,0.0,[-6.74],"["" 'FreeSolv (entry number=407)'""]",18.015,291.265,1,18 |
| O,CCCCN(C(=O)SCCC)CC,InChI=1/H2O/h1H2,"InChI=1/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3",-3.64,0.0,[-3.64],"["" 'FreeSolv (entry number=586)'""]",18.015,203.351,1,13 |
| O,CCOP(=S)(OCC)SCSCC,InChI=1/H2O/h1H2,"InChI=1/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3",-4.37,0.0,[-4.37],"["" 'FreeSolv (entry number=483)'""]",18.015,260.386,1,13 |
| O,CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3",-2.45,0.0,[-2.45],"["" 'FreeSolv (entry number=460)'""]",18.015,347.293,1,24 |
| O,CCC(=O)Nc1ccc(c(c1)Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)/f/h12H",-7.78,0.0,[-7.78],"["" 'FreeSolv (entry number=516)'""]",18.015,218.083,1,13 |
| O,Nc1cnn(c(=O)c1Cl)c1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",-16.43,0.0,[-16.43],"["" 'FreeSolv (entry number=67)'""]",18.015,221.647,1,15 |
| O,CCNc1nc(NCC)nc(n1)Cl,InChI=1/H2O/h1H2,"InChI=1/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H",-10.055,0.165,"[-9.89, -10.22]","["" 'Abraham Paper (A23)'"", "" 'FreeSolv (entry number=59)'""]",18.015,201.661,1,13 |
| O,Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C,InChI=1/H2O/h1H2,"InChI=1/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)/f/h11H",-11.14,0.0,[-11.14],"["" 'FreeSolv (entry number=542)'""]",18.015,216.668,1,14 |
| O,CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3",-3.25,0.0,[-3.25],"["" 'FreeSolv (entry number=496)'""]",18.015,335.282,1,23 |
| O,CCCSC(=O)N(CCC)CCC,InChI=1/H2O/h1H2,"InChI=1/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3",-4.13,0.0,[-4.13],"["" 'FreeSolv (entry number=94)'""]",18.015,203.351,1,13 |
| O,CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,InChI=1/H2O/h1H2,InChI=1/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3,-9.41,0.0,[-9.41],"["" 'FreeSolv (entry number=615)'""]",18.015,238.291,1,17 |
| O,CCCCOC(=O)c1ccc(O)cc1,InChI=1/H2O/h1H2,"InChI=1/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3",-8.72,0.0,[-8.72],"["" 'FreeSolv (entry number=199)'""]",18.015,194.23,1,14 |
| O,Cn1cnc2N(C)C(=O)N(C)C(=O)c12,InChI=1/H2O/h1H2,"InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",-12.64,0.0,[-12.64],"["" 'FreeSolv (entry number=122)'""]",18.015,194.194,1,14 |
| O,ClC1=CC(=O)NC(=O)N1,InChI=1/H2O/h1H2,"InChI=1/C4H3ClN2O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H2,6,7,8,9)/f/h6-7H",-15.83,0.0,[-15.83],"["" 'FreeSolv (entry number=155)'""]",18.015,146.533,1,9 |
| O,O=C1NC(=O)NC(=O)N1,InChI=1/H2O/h1H2,"InChI=1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h4-6H",-18.06,0.0,[-18.06],"["" 'FreeSolv (entry number=172)'""]",18.015,129.075,1,9 |
| O,OC(=O)c1cc(ccc1O)c2ccc(F)cc2F,InChI=1/H2O/h1H2,"InChI=1/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/f/h17H",-9.4,0.0,[-9.4],"["" 'FreeSolv (entry number=395)'""]",18.015,250.2,1,18 |
| O,CCOC(=O)c1ccc(O)cc1,InChI=1/H2O/h1H2,"InChI=1/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",-9.2,0.0,[-9.2],"["" 'FreeSolv (entry number=298)'""]",18.015,166.176,1,12 |
| O,IC1=CNC(=O)NC1=O,InChI=1/H2O/h1H2,"InChI=1/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H",-18.72,0.0,[-18.72],"["" 'FreeSolv (entry number=213)'""]",18.015,237.984,1,9 |
| O,COC(=O)c1ccc(O)cc1,InChI=1/H2O/h1H2,"InChI=1/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",-9.34833333333333,0.0489614360718945,"[-9.34, -9.34, -9.33, -9.33, -9.33, -9.33, -9.33, -9.34, -9.34, -9.33, -9.33, -9.51]","["" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A20)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A3)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A4)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A5)'"", "" 'Abraham Paper (A8)'"", "" 'Abraham Paper (A9)'"", "" 'FreeSolv (entry number=64)'""]",18.015,152.149,1,11 |
| O,FC1(F)C(F)(F)C(F)(F)C1(F)F,InChI=1/H2O/h1H2,"InChI=1/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10",3.43,0.0,[3.43],"["" 'FreeSolv (entry number=518)'""]",18.015,200.028,1,12 |
| O,O=C1NC(=O)c2ccccc12,InChI=1/H2O/h1H2,"InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/f/h9H",-9.61,0.0,[-9.61],"["" 'FreeSolv (entry number=624)'""]",18.015,147.133,1,11 |
| O,CCCOC(=O)c1ccc(O)cc1,InChI=1/H2O/h1H2,"InChI=1/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3",-9.37,0.0,[-9.37],"["" 'FreeSolv (entry number=538)'""]",18.015,180.203,1,13 |
| O,O=[S]1(=O)CCCC1,InChI=1/H2O/h1H2,InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2,-8.61,0.0,[-8.61],"["" 'FreeSolv (entry number=244)'""]",18.015,120.173,1,7 |
| O,COC(OC)(OC)C(F)(F)F,InChI=1/H2O/h1H2,"InChI=1/C5H9F3O3/c1-9-5(10-2,11-3)4(6,7)8/h1-3H3",-0.8,0.0,[-0.8],"["" 'FreeSolv (entry number=215)'""]",18.015,174.118,1,11 |
| 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,ICI,InChI=1/H2O/h1H2,InChI=1/CH2I2/c2-1-3/h1H2,-2.49,0.0,[-2.49],"["" 'FreeSolv (entry number=93)'""]",18.015,267.835,1,3 |
| O,CI,InChI=1/H2O/h1H2,InChI=1/CH3I/c1-2/h1H3,-0.89,1.11022302462516e-16,"[-0.89, -0.89, -0.89, -0.89, -0.89, -0.89, -0.89, -0.89, -0.89, -0.89, -0.89, -0.89]","["" '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)'"", "" 'FreeSolv (entry number=128)'""]",18.015,141.939,1,2 |
| 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 |
| O,CCCCI,InChI=1/H2O/h1H2,"InChI=1/C4H9I/c1-2-3-4-5/h2-4H2,1H3",-0.25,0.0,[-0.25],"["" 'FreeSolv (entry number=625)'""]",18.015,184.02,1,5 |
| O,CCCCCI,InChI=1/H2O/h1H2,"InChI=1/C5H11I/c1-2-3-4-5-6/h2-5H2,1H3",-0.14,0.0,[-0.14],"["" 'FreeSolv (entry number=262)'""]",18.015,198.047,1,6 |
| O,CC(C)I,InChI=1/H2O/h1H2,"InChI=1/C3H7I/c1-3(2)4/h3H,1-2H3",-0.46,0.0,[-0.46],"["" 'FreeSolv (entry number=627)'""]",18.015,169.993,1,4 |
| 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)c1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3",-1.28,0.035,"[-1.31, -1.31, -1.24, -1.24]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'Abraham Paper (A4)', 'FreeSolv (entry number=591)']",18.015,118.179,1,9 |
| 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,CC1=CCCCC1,InChI=1/H2O/h1H2,"InChI=1/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3",0.66,0.009,"[0.65, 0.65, 0.67]","['Abraham Paper (A10)', 'Abraham Paper (A11)', 'FreeSolv (entry number=207)']",18.015,96.173,1,7 |
| 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,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,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=C,InChI=1/H2O/h1H2,"InChI=1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",1.66,0.0,"[1.66, 1.66, 1.66, 1.66, 1.66, 1.66, 1.66, 1.66, 1.66, 1.66, 1.66, 1.66, 1.66, 1.66, 1.66]","['Abraham Paper (A11)', 'Abraham Paper (A11)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A25)', 'Abraham Paper (A27)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=587)']",18.015,98.189,1,7 |
| 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,CCCCCC1=CC=CC=C1,InChI=1/H2O/h1H2,"InChI=1/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3",-0.23,0.0,"[-0.23, -0.23, -0.23]","['Abraham Paper (A11)', 'Abraham Paper (A11)', 'FreeSolv (entry number=65)']",18.015,148.249,1,11 |
| 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,CCCCCCC=O,InChI=1/H2O/h1H2,"InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3",-2.67,0.0,"[-2.67, -2.67, -2.67]","['Abraham Paper (A11)', 'Abraham Paper (A11)', 'FreeSolv (entry number=356)']",18.015,114.188,1,8 |
| O,CCCCCCCC=C,InChI=1/H2O/h1H2,"InChI=1/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3",2.06,0.0,"[2.06, 2.06, 2.06]","['Abraham Paper (A11)', 'Abraham Paper (A11)', 'FreeSolv (entry number=42)']",18.015,126.243,1,9 |
| 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,C1=CC(=CC(=C1)Cl)O,InChI=1/H2O/h1H2,"InChI=1/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",-6.62,0.0,"[-6.62, -6.62, -6.62, -6.62, -6.62]","['Abraham Paper (A16)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'FreeSolv (entry number=539)']",18.015,128.558,1,8 |
| O,C1=CC(=CC=C1[N+](=O)[O-])O,InChI=1/H2O/h1H2,"InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",-10.65,0.004,"[-10.65, -10.65, -10.65, -10.64]","['Abraham Paper (A16)', 'Abraham Paper (A8)', 'Abraham Paper (A9)', 'FreeSolv (entry number=477)']",18.015,139.11,1,10 |
| O,C1=CC=C(C(=C1)N)Cl,InChI=1/H2O/h1H2,"InChI=1/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",-4.91,0.0,"[-4.91, -4.91]","['Abraham Paper (A16)', 'FreeSolv (entry number=400)']",18.015,127.574,1,8 |
| O,C1=CC=C(C=C1)CO,InChI=1/H2O/h1H2,"InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",-6.79,0.168,"[-6.96, -6.96, -6.63, -6.62]","['Abraham Paper (A16)', 'Abraham Paper (A26)', 'Abraham Paper (A8)', 'FreeSolv (entry number=83)']",18.015,108.14,1,8 |
| 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,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 |
| O,C=CCC=C,InChI=1/H2O/h1H2,"InChI=1/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2",0.94,0.005,"[0.94, 0.94, 0.93]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'FreeSolv (entry number=32)']",18.015,68.119,1,5 |
| 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 |
| O,C1=CC=C(C=C1)C2=CC=CC=C2,InChI=1/H2O/h1H2,InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,-2.66,0.013,"[-2.66, -2.66, -2.66, -2.66, -2.66, -2.66, -2.66, -2.66, -2.7]","['Abraham Paper (A20)', 'Abraham Paper (A25)', 'Abraham Paper (A25)', 'Abraham Paper (A25)', 'Abraham Paper (A5)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'Abraham Paper (A9)', 'FreeSolv (entry number=404)']",18.015,154.212,1,12 |
| O,C1=CC=C2C(=C1)C=CC3=CC=CC=C32,InChI=1/H2O/h1H2,InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,-3.8,0.104,"[-3.82, -3.82, -3.34, -3.82, -3.82, -3.82, -3.82, -3.82, -3.82, -3.82, -3.82, -3.82, -3.82, -3.82, -3.82, -3.82, -3.82, -3.82, -3.82, -3.82, -3.88]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A25)', 'Abraham Paper (A25)', '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 (A8)', 'Abraham Paper (A9)', 'FreeSolv (entry number=127)']",18.015,178.234,1,14 |
| 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,C1C2=CC=CC=C2C3=CC=CC=C31,InChI=1/H2O/h1H2,"InChI=1/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2",-3.34,0.003,"[-3.34, -3.34, -3.34, -3.34, -3.34, -3.34, -3.35]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A25)', 'Abraham Paper (A25)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=377)']",18.015,166.223,1,13 |
| O,C1CC2=CC=CC3=C2C1=CC=C3,InChI=1/H2O/h1H2,"InChI=1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2",-3.18,0.035,"[-3.15, -3.15, -3.15, -3.22, -3.22, -3.22, -3.15, -3.22, -3.22, -3.15]","['Abraham Paper (A20)', 'Abraham Paper (A25)', 'Abraham Paper (A25)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A3)', 'Abraham Paper (A5)', 'Abraham Paper (A8)', 'Abraham Paper (A9)', 'FreeSolv (entry number=81)']",18.015,154.212,1,12 |
| O,CC(=C)C(=C)C,InChI=1/H2O/h1H2,"InChI=1/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3",0.4,0.0,"[0.4, 0.4, 0.4]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'FreeSolv (entry number=194)']",18.015,82.146,1,6 |
| 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 |
| O,CC(C)(C)Br,InChI=1/H2O/h1H2,"InChI=1/C4H9Br/c1-4(2,3)5/h1-3H3",0.85,0.008,"[0.85, 0.85, 0.85, 0.85, 0.85, 0.85, 0.85, 0.85, 0.85, 0.85, 0.85, 0.85, 0.82, 0.84]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A26)', 'Abraham Paper (A27)', '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=372)']",18.015,137.02,1,5 |
| O,CC(C)(C)Cl,InChI=1/H2O/h1H2,"InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3",1.09,0.0,"[1.09, 1.09, 1.09, 1.09, 1.09, 1.09, 1.09, 1.09, 1.09, 1.09, 1.09, 1.09, 1.09, 1.09, 1.09, 1.09]","['Abraham Paper (A20)', '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 (A5)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'FreeSolv (entry number=149)']",18.015,92.569,1,5 |
| 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 |
| 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 |
| O,CC(C)C=O,InChI=1/H2O/h1H2,"InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3",-2.86,0.0,"[-2.86, -2.86, -2.86, -2.86, -2.86, -2.86, -2.86, -2.86, -2.86, -2.86, -2.86, -2.86, -2.86, -2.86, -2.86, -2.86]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A3)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=472)']",18.015,72.107,1,5 |
| O,CC(C)CC(=O)C,InChI=1/H2O/h1H2,"InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3",-3.06,0.003,"[-3.06, -3.06, -3.06, -3.06, -3.06, -3.06, -3.06, -3.06, -3.06, -3.06, -3.06, -3.06, -3.05]","['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)', 'FreeSolv (entry number=521)']",18.015,100.161,1,7 |
| O,CC=C(C)C,InChI=1/H2O/h1H2,"InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H3",1.37,0.035,"[1.39, 1.39, 1.39, 1.39, 1.39, 1.39, 1.31, 1.31, 1.31, 1.39, 1.39, 1.39, 1.39, 1.39, 1.39, 1.31]","['Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A20)', 'Abraham Paper (A26)', 'Abraham Paper (A27)', 'Abraham Paper (A4)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'Abraham Paper (A5)', 'FreeSolv (entry number=302)']",18.015,70.135,1,5 |
| 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 |
| 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 |
| 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 |
| O,CCCCCCCC(=O)C,InChI=1/H2O/h1H2,"InChI=1/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3",-2.5,0.005,"[-2.5, -2.5, -2.49]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'FreeSolv (entry number=249)']",18.015,142.242,1,10 |
| 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 |
| 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 |
| 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 |
| O,COC(=O)C1=CC=C(C=C1)[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3",-6.76,0.085,"[-6.7, -6.7, -6.88]","['Abraham Paper (A20)', 'Abraham Paper (A5)', 'FreeSolv (entry number=280)']",18.015,181.147,1,13 |
| O,C(C(Cl)(Cl)Cl)(Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C2HCl5/c3-1(4)2(5,6)7/h1H",-1.31,0.08,"[-1.39, -1.23]","['Abraham Paper (A25)', 'FreeSolv (entry number=449)']",18.015,202.295,1,7 |
| 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(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16,-3.05,0.047,"[-3.08, -3.08, -2.98]","['Abraham Paper (A25)', 'Abraham Paper (A25)', 'FreeSolv (entry number=185)']",18.015,498.662,1,22 |
| O,C1=C(C(=CC(=C1Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,-1.34,0.0,"[-1.34, -1.34]","['Abraham Paper (A25)', 'FreeSolv (entry number=435)']",18.015,215.894,1,10 |
| O,C1=C(C=C(C(=C1Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,-1.62,0.0,"[-1.62, -1.62]","['Abraham Paper (A25)', 'FreeSolv (entry number=533)']",18.015,215.894,1,10 |
| O,C1=C(C=C(C=C1Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H,-0.78,0.0,"[-0.78, -0.78]","['Abraham Paper (A25)', 'FreeSolv (entry number=537)']",18.015,181.449,1,9 |
| O,C1=CC(=C(C(=C1)Cl)C2=C(C=CC=C2Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H6Cl4/c13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16/h1-6H,-2.17,0.105,"[-2.07, -2.28]","['Abraham Paper (A25)', 'FreeSolv (entry number=357)']",18.015,291.992,1,16 |
| O,C1=CC(=C(C(=C1)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H,-1.24,0.0,"[-1.24, -1.24, -1.24, -1.24]","['Abraham Paper (A25)', 'Abraham Paper (A25)', 'Abraham Paper (A25)', 'FreeSolv (entry number=190)']",18.015,181.449,1,9 |
| O,C1=CC(=C(C(=C1Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,-1.34,0.0,"[-1.34, -1.34, -1.34, -1.34]","['Abraham Paper (A25)', 'Abraham Paper (A25)', 'Abraham Paper (A25)', 'FreeSolv (entry number=341)']",18.015,215.894,1,10 |
| 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=C(C=C1)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H,-3.29,0.19,"[-3.1, -3.48]","['Abraham Paper (A25)', 'FreeSolv (entry number=137)']",18.015,291.992,1,16 |
| 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,CC1=CC2=C(C=C1)C=C(C=C2)C,InChI=1/H2O/h1H2,"InChI=1/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3",-2.37,0.184,"[-2.24, -2.24, -2.63]","['Abraham Paper (A25)', 'Abraham Paper (A25)', 'FreeSolv (entry number=204)']",18.015,156.228,1,12 |
| O,CC1=CC2=CC=CC=C2C=C1C,InChI=1/H2O/h1H2,"InChI=1/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3",-2.72,0.055,"[-2.67, -2.78]","['Abraham Paper (A25)', 'FreeSolv (entry number=305)']",18.015,156.228,1,12 |
| O,CCC(CC)O,InChI=1/H2O/h1H2,"InChI=1/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3",-4.35,0.0,"[-4.35, -4.35, -4.35]","['Abraham Paper (A25)', 'Abraham Paper (A8)', 'FreeSolv (entry number=315)']",18.015,88.15,1,6 |
| O,CCC1=CC=CC=C1C,InChI=1/H2O/h1H2,"InChI=1/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3",-0.95,0.095,"[-1.04, -0.85]","['Abraham Paper (A25)', 'FreeSolv (entry number=402)']",18.015,120.195,1,9 |
| O,CCCCCC(=O)OCC,InChI=1/H2O/h1H2,"InChI=1/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3",-2.24,0.005,"[-2.24, -2.23]","['Abraham Paper (A25)', 'FreeSolv (entry number=116)']",18.015,144.214,1,10 |
| 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 |
| 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)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,CCC1=CC=C(C=C1)O,InChI=1/H2O/h1H2,"InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",-6.14,0.004,"[-6.14, -6.14, -6.14, -6.13]","['Abraham Paper (A27)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'FreeSolv (entry number=210)']",18.015,122.167,1,9 |
| 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,CCOCCO,InChI=1/H2O/h1H2,"InChI=1/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3",-6.7,0.008,"[-6.71, -6.7, -6.69]","['Abraham Paper (A3)', 'Abraham Paper (A8)', 'FreeSolv (entry number=424)']",18.015,90.122,1,6 |
| O,C(CCCl)CCl,InChI=1/H2O/h1H2,InChI=1/C4H8Cl2/c5-3-1-2-4-6/h1-4H2,-2.32,0.0,"[-2.32, -2.32]","['Abraham Paper (A4)', 'FreeSolv (entry number=561)']",18.015,127.014,1,6 |
| 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 |
| O,C1CCC(=O)CC1,InChI=1/H2O/h1H2,InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,-4.91,0.0,"[-4.91, -4.91]","['Abraham Paper (A4)', 'FreeSolv (entry number=348)']",18.015,98.145,1,7 |
| O,C1=CC(=CC(=C1)O)[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",-9.63,0.004,"[-9.63, -9.63, -9.63, -9.63, -9.62]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'FreeSolv (entry number=437)']",18.015,139.11,1,10 |
| O,C1=CC(=CC=C1O)Cl,InChI=1/H2O/h1H2,"InChI=1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",-7.04,0.004,"[-7.04, -7.04, -7.04, -7.03]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'FreeSolv (entry number=125)']",18.015,128.558,1,8 |
| O,C1=CC=C(C(=C1)C=O)O,InChI=1/H2O/h1H2,"InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",-4.71,0.035,"[-4.75, -4.68]","['Abraham Paper (A6)', 'FreeSolv (entry number=47)']",18.015,122.123,1,9 |
| 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 |
| O,C1=CC=C(C(=C1)O)Cl,InChI=1/H2O/h1H2,"InChI=1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",-4.56,0.004,"[-4.56, -4.56, -4.56, -4.56, -4.55]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'FreeSolv (entry number=609)']",18.015,128.558,1,8 |
| O,C1=CC=C(C(=C1)O)F,InChI=1/H2O/h1H2,"InChI=1/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H",-5.29,0.0,"[-5.29, -5.29, -5.29, -5.29]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'FreeSolv (entry number=614)']",18.015,112.103,1,8 |
| O,C1=CC=C(C(=C1)O)I,InChI=1/H2O/h1H2,"InChI=1/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",-6.21,0.004,"[-6.21, -6.21, -6.21, -6.2]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'FreeSolv (entry number=53)']",18.015,220.009,1,8 |
| O,C1=CC=C2C(=C1)C=CC=C2O,InChI=1/H2O/h1H2,"InChI=1/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",-7.93,0.147,"[-8.01, -8.01, -8.01, -7.67]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'FreeSolv (entry number=468)']",18.015,144.173,1,11 |
| O,C1=CC=C2C=C(C=CC2=C1)O,InChI=1/H2O/h1H2,"InChI=1/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",-8.12,0.004,"[-8.12, -8.12, -8.12, -8.12, -8.12, -8.11]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'FreeSolv (entry number=43)']",18.015,144.173,1,11 |
| O,CC1=C(C(=CC=C1)C)O,InChI=1/H2O/h1H2,"InChI=1/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",-5.26,0.005,"[-5.27, -5.26]","['Abraham Paper (A6)', 'FreeSolv (entry number=245)']",18.015,122.167,1,9 |
| O,CC1=C(C(=CC=C1)O)C,InChI=1/H2O/h1H2,"InChI=1/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",-6.12,0.045,"[-6.07, -6.16]","['Abraham Paper (A6)', 'FreeSolv (entry number=405)']",18.015,122.167,1,9 |
| O,CC1=C(C=C(C=C1)O)C,InChI=1/H2O/h1H2,"InChI=1/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",-6.51,0.005,"[-6.51, -6.51, -6.5]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'FreeSolv (entry number=578)']",18.015,122.167,1,9 |
| O,CC1=CC(=C(C=C1)C)O,InChI=1/H2O/h1H2,"InChI=1/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",-5.92,0.005,"[-5.92, -5.92, -5.91]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'FreeSolv (entry number=337)']",18.015,122.167,1,9 |
| O,CC1=CC(=C(C=C1)O)C,InChI=1/H2O/h1H2,"InChI=1/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",-6.02,0.005,"[-6.02, -6.02, -6.01]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'FreeSolv (entry number=572)']",18.015,122.167,1,9 |
| O,CC1=CC(=CC(=C1)O)C,InChI=1/H2O/h1H2,"InChI=1/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",-6.28,0.004,"[-6.28, -6.28, -6.28, -6.27]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A6)', 'FreeSolv (entry number=6)']",18.015,122.167,1,9 |
| O,CCC1=CC=CC=C1O,InChI=1/H2O/h1H2,"InChI=1/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3",-5.85,0.185,"[-6.03, -5.66]","['Abraham Paper (A6)', 'FreeSolv (entry number=148)']",18.015,122.167,1,9 |
| O,COC1=CC=CC=C1O,InChI=1/H2O/h1H2,"InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",-5.67,0.156,"[-5.58, -5.58, -5.58, -5.94]","['Abraham Paper (A6)', 'Abraham Paper (A6)', 'Abraham Paper (A8)', 'FreeSolv (entry number=628)']",18.015,124.139,1,9 |
| O,C1=CC(=CC(=C1)[N+](=O)[O-])N,InChI=1/H2O/h1H2,"InChI=1/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",-8.84,0.005,"[-8.85, -8.84]","['Abraham Paper (A8)', 'FreeSolv (entry number=463)']",18.015,138.126,1,10 |
| O,C1=CC(=CC=C1N)Cl,InChI=1/H2O/h1H2,"InChI=1/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",-5.91,0.005,"[-5.91, -5.9]","['Abraham Paper (A8)', 'FreeSolv (entry number=479)']",18.015,127.574,1,8 |
| O,C1=CC=C(C(=C1)[N+](=O)[O-])O,InChI=1/H2O/h1H2,"InChI=1/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",-4.58,0.0,"[-4.58, -4.58]","['Abraham Paper (A8)', 'FreeSolv (entry number=632)']",18.015,139.11,1,10 |
| O,C1=CC=C(C=C1)CCO,InChI=1/H2O/h1H2,"InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",-6.79,0.0,"[-6.79, -6.79]","['Abraham Paper (A8)', 'FreeSolv (entry number=441)']",18.015,122.167,1,9 |
| O,C1CCCC(CC1)O,InChI=1/H2O/h1H2,"InChI=1/C7H14O/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2",-5.48,0.0,"[-5.48, -5.48]","['Abraham Paper (A8)', 'FreeSolv (entry number=23)']",18.015,114.188,1,8 |
| O,CCCC(C)(C)O,InChI=1/H2O/h1H2,"InChI=1/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3",-3.92,0.005,"[-3.93, -3.92]","['Abraham Paper (A8)', 'FreeSolv (entry number=8)']",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,COC1=CC=CC(=C1)O,InChI=1/H2O/h1H2,"InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",-7.67,0.005,"[-7.67, -7.66]","['Abraham Paper (A8)', 'FreeSolv (entry number=80)']",18.015,124.139,1,9 |
| 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,CS(=O)(=O)Cl,InChI=1/H2O/h1H2,"InChI=1/CH3ClO2S/c1-5(2,3)4/h1H3",-4.87,0.0,[-4.87],['FreeSolv (entry number=2)'],18.015,114.553,1,5 |
| O,CCC(C(C)C)O,InChI=1/H2O/h1H2,"InChI=1/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3",-3.88,0.0,[-3.88],['FreeSolv (entry number=12)'],18.015,102.177,1,7 |
| O,CCc1ccccn1,InChI=1/H2O/h1H2,"InChI=1/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3",-4.33,0.0,[-4.33],['FreeSolv (entry number=13)'],18.015,107.156,1,8 |
| O,CCCCC(=O)OCC,InChI=1/H2O/h1H2,"InChI=1/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3",-2.49,0.0,[-2.49],['FreeSolv (entry number=14)'],18.015,130.187,1,9 |
| O,COC(=O)C1CC1,InChI=1/H2O/h1H2,"InChI=1/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3",-4.1,0.0,[-4.1],['FreeSolv (entry number=24)'],18.015,100.117,1,7 |
| 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,Cc1cccc(c1C)Nc2ccccc2C(=O)O,InChI=1/H2O/h1H2,"InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/f/h17H",-6.78,0.0,[-6.78],['FreeSolv (entry number=33)'],18.015,241.29,1,18 |
| O,CN(C)C(=O)c1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C9H11NO/c1-10(2)9(11)8-6-4-3-5-7-8/h3-7H,1-2H3",-9.29,0.0,[-9.29],['FreeSolv (entry number=34)'],18.015,149.193,1,11 |
| O,CC(C)(C)c1ccc(cc1)O,InChI=1/H2O/h1H2,"InChI=1/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",-5.91,0.0,[-5.91],['FreeSolv (entry number=36)'],18.015,150.221,1,11 |
| O,CC(C)CCOC=O,InChI=1/H2O/h1H2,"InChI=1/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3",-2.13,0.0,[-2.13],['FreeSolv (entry number=37)'],18.015,116.16,1,8 |
| 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,C(C(C(C(C(CO)O)O)O)O)O,InChI=1/H2O/h1H2,"InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2",-23.62,0.0,[-23.62],['FreeSolv (entry number=45)'],18.015,182.172,1,12 |
| O,COc1cccc(c1O)OC,InChI=1/H2O/h1H2,"InChI=1/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3",-6.96,0.0,[-6.96],['FreeSolv (entry number=54)'],18.015,154.165,1,11 |
| O,c1ccc(cc1)C(F)(F)F,InChI=1/H2O/h1H2,"InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H",-0.25,0.0,[-0.25],['FreeSolv (entry number=56)'],18.015,146.111,1,10 |
| O,c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H6Cl2O2/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H,-3.56,0.0,[-3.56],['FreeSolv (entry number=60)'],18.015,253.084,1,16 |
| 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,c1ccc(c(c1)C(F)(F)F)C(F)(F)F,InChI=1/H2O/h1H2,"InChI=1/C8H4F6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H",1.07,0.0,[1.07],['FreeSolv (entry number=63)'],18.015,214.108,1,14 |
| O,CCCCCC(=O)N,InChI=1/H2O/h1H2,"InChI=1/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)/f/h7H2",-9.31,0.0,[-9.31],['FreeSolv (entry number=70)'],18.015,115.176,1,8 |
| O,c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO,InChI=1/H2O/h1H2,"InChI=1/C16H13NO3/c18-9-8-17-13-7-3-6-12-14(13)16(20)11-5-2-1-4-10(11)15(12)19/h1-7,17-18H,8-9H2",-14.21,0.0,[-14.21],['FreeSolv (entry number=72)'],18.015,267.284,1,20 |
| O,C1C=CC=CC=C1,InChI=1/H2O/h1H2,"InChI=1/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2",-0.99,0.0,[-0.99],['FreeSolv (entry number=77)'],18.015,92.141,1,7 |
| O,c1ccc2c(c1)Cc3ccccc3C2,InChI=1/H2O/h1H2,"InChI=1/C14H12/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-8H,9-10H2",-3.78,0.0,[-3.78],['FreeSolv (entry number=78)'],18.015,180.25,1,14 |
| 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,CCCCCCCCBr,InChI=1/H2O/h1H2,"InChI=1/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3",0.52,0.0,[0.52],['FreeSolv (entry number=82)'],18.015,193.128,1,9 |
| O,CC(C)SC(C)C,InChI=1/H2O/h1H2,"InChI=1/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3",-1.21,0.0,[-1.21],['FreeSolv (entry number=88)'],18.015,118.245,1,7 |
| O,c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H4Cl4O2/c13-5-1-2-7-8(3-5)17-9-4-6(14)10(15)11(16)12(9)18-7/h1-4H,-3.84,0.0,[-3.84],['FreeSolv (entry number=91)'],18.015,321.974,1,18 |
| O,CCOC,InChI=1/H2O/h1H2,"InChI=1/C3H8O/c1-3-4-2/h3H2,1-2H3",-2.1,0.0,[-2.1],['FreeSolv (entry number=96)'],18.015,60.096,1,4 |
| O,COC(CCl)(OC)OC,InChI=1/H2O/h1H2,"InChI=1/C5H11ClO3/c1-7-5(4-6,8-2)9-3/h4H2,1-3H3",-4.59,0.0,[-4.59],['FreeSolv (entry number=97)'],18.015,154.593,1,9 |
| O,CC(C)CC(=O)O,InChI=1/H2O/h1H2,"InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H",-6.09,0.0,[-6.09],['FreeSolv (entry number=99)'],18.015,102.133,1,7 |
| O,CCCC(CC)O,InChI=1/H2O/h1H2,"InChI=1/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3",-4.06,0.0,[-4.06],['FreeSolv (entry number=103)'],18.015,102.177,1,7 |
| O,CN(CC(F)(F)F)c1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C9H10F3N/c1-13(7-9(10,11)12)8-5-3-2-4-6-8/h2-6H,7H2,1H3",-1.92,0.0,[-1.92],['FreeSolv (entry number=105)'],18.015,189.18,1,13 |
| O,COC(c1ccccc1)(OC)OC,InChI=1/H2O/h1H2,"InChI=1/C10H14O3/c1-11-10(12-2,13-3)9-7-5-4-6-8-9/h4-8H,1-3H3",-4.04,0.0,[-4.04],['FreeSolv (entry number=110)'],18.015,182.219,1,13 |
| 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,c1cc(cc(c1)O)C#N,InChI=1/H2O/h1H2,"InChI=1/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H",-9.65,0.0,[-9.65],['FreeSolv (entry number=119)'],18.015,119.123,1,9 |
| O,c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H,-4.38,0.0,[-4.38],['FreeSolv (entry number=120)'],18.015,360.882,1,18 |
| O,COc1c(cc(c(c1O)OC)Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C8H8Cl2O3/c1-12-7-4(9)3-5(10)8(13-2)6(7)11/h3,11H,1-2H3",-6.44,0.0,[-6.44],['FreeSolv (entry number=129)'],18.015,223.055,1,13 |
| O,CC(C)Cc1cnccn1,InChI=1/H2O/h1H2,"InChI=1/C8H12N2/c1-7(2)5-8-6-9-3-4-10-8/h3-4,6-7H,5H2,1-2H3",-5.04,0.0,[-5.04],['FreeSolv (entry number=134)'],18.015,136.198,1,10 |
| O,c1ccc(cc1)c2cc(ccc2Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H,-2.46,0.0,[-2.46],['FreeSolv (entry number=136)'],18.015,223.102,1,14 |
| O,c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H,-3.17,0.0,[-3.17],['FreeSolv (entry number=142)'],18.015,395.327,1,19 |
| 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,Cn1ccnc1,InChI=1/H2O/h1H2,"InChI=1/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3",-8.41,0.0,[-8.41],['FreeSolv (entry number=152)'],18.015,82.106,1,6 |
| 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,c1ccc2c(c1)Oc3ccc(cc3O2)Cl,InChI=1/H2O/h1H2,InChI=1/C12H7ClO2/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H,-3.1,0.0,[-3.1],['FreeSolv (entry number=157)'],18.015,218.639,1,15 |
| O,CCOC(=O)CCC(=O)OCC,InChI=1/H2O/h1H2,"InChI=1/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3",-5.71,0.0,[-5.71],['FreeSolv (entry number=159)'],18.015,174.196,1,12 |
| O,C1=CC(=O)C=CC1=O,InChI=1/H2O/h1H2,InChI=1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,-6.5,0.0,[-6.5],['FreeSolv (entry number=164)'],18.015,108.096,1,8 |
| O,COC(=O)CCl,InChI=1/H2O/h1H2,"InChI=1/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3",-4.0,0.0,[-4.0],['FreeSolv (entry number=165)'],18.015,108.524,1,6 |
| O,c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,InChI=1/H2O/h1H2,InChI=1/C12H3Cl5O2/c13-4-1-2-5-6(3-4)19-12-10(17)8(15)7(14)9(16)11(12)18-5/h1-3H,-4.15,0.0,[-4.15],['FreeSolv (entry number=170)'],18.015,356.419,1,19 |
| O,c1ccnc(c1)Cl,InChI=1/H2O/h1H2,InChI=1/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H,-4.39,0.0,[-4.39],['FreeSolv (entry number=174)'],18.015,113.547,1,7 |
| O,Cc1ccc(cc1)C(=O)C,InChI=1/H2O/h1H2,"InChI=1/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3",-4.7,0.0,[-4.7],['FreeSolv (entry number=176)'],18.015,134.178,1,10 |
| O,C=O,InChI=1/H2O/h1H2,InChI=1/CH2O/c1-2/h1H2,-2.75,0.0,[-2.75],['FreeSolv (entry number=177)'],18.015,30.026,1,2 |
| O,CC(=O)N1CCCC1,InChI=1/H2O/h1H2,"InChI=1/C6H11NO/c1-6(8)7-4-2-3-5-7/h2-5H2,1H3",-9.8,0.0,[-9.8],['FreeSolv (entry number=179)'],18.015,113.16,1,8 |
| O,CC(OC)(OC)OC,InChI=1/H2O/h1H2,"InChI=1/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H3",-4.42,0.0,[-4.42],['FreeSolv (entry number=180)'],18.015,120.148,1,8 |
| O,c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,InChI=1/H2O/h1H2,InChI=1/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10,-4.53,0.0,[-4.53],['FreeSolv (entry number=184)'],18.015,459.754,1,22 |
| 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,c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H5Cl3O2/c13-6-5-7(14)11-12(10(6)15)17-9-4-2-1-3-8(9)16-11/h1-5H,-4.05,0.0,[-4.05],['FreeSolv (entry number=193)'],18.015,287.529,1,17 |
| O,CCCCCCO[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C6H13NO3/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3",-1.66,0.0,[-1.66],['FreeSolv (entry number=208)'],18.015,147.174,1,10 |
| O,CCCOCCO,InChI=1/H2O/h1H2,"InChI=1/C5H12O2/c1-2-4-7-5-3-6/h6H,2-5H2,1H3",-6.4,0.0,[-6.4],['FreeSolv (entry number=211)'],18.015,104.149,1,7 |
| O,C1C(C(C(C(O1)O)O)O)O,InChI=1/H2O/h1H2,"InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2",-20.52,0.0,[-20.52],['FreeSolv (entry number=216)'],18.015,150.13,1,10 |
| O,CC(C)COC(=O)C(C)C,InChI=1/H2O/h1H2,"InChI=1/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3",-1.69,0.0,[-1.69],['FreeSolv (entry number=221)'],18.015,144.214,1,10 |
| O,C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H",-2.55,0.0,[-2.55],['FreeSolv (entry number=223)'],18.015,373.321,1,17 |
| O,COC(=O)C(F)(F)F,InChI=1/H2O/h1H2,"InChI=1/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3",-1.1,0.0,[-1.1],['FreeSolv (entry number=225)'],18.015,128.049,1,8 |
| O,COS(=O)(=O)C,InChI=1/H2O/h1H2,"InChI=1/C2H6O3S/c1-5-6(2,3)4/h1-2H3",-4.87,0.0,[-4.87],['FreeSolv (entry number=230)'],18.015,110.134,1,6 |
| O,CC(C)NC(C)C,InChI=1/H2O/h1H2,"InChI=1/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3",-3.22,0.0,[-3.22],['FreeSolv (entry number=232)'],18.015,101.193,1,7 |
| O,c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl,InChI=1/H2O/h1H2,InChI=1/C12H6Cl2O2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H,-3.67,0.0,[-3.67],['FreeSolv (entry number=233)'],18.015,253.084,1,16 |
| O,CC(C)(C)C(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3",-2.4,0.0,[-2.4],['FreeSolv (entry number=242)'],18.015,116.16,1,8 |
| O,c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N,InChI=1/H2O/h1H2,"InChI=1/C14H9NO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H,15H2",-9.53,0.0,[-9.53],['FreeSolv (entry number=247)'],18.015,239.23,1,18 |
| O,c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N,InChI=1/H2O/h1H2,"InChI=1/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2",-11.85,0.0,[-11.85],['FreeSolv (entry number=248)'],18.015,238.246,1,18 |
| O,CCCCCCI,InChI=1/H2O/h1H2,"InChI=1/C6H13I/c1-2-3-4-5-6-7/h2-6H2,1H3",0.08,0.0,[0.08],['FreeSolv (entry number=253)'],18.015,212.074,1,7 |
| O,Cc1cc(c2ccccc2c1)C,InChI=1/H2O/h1H2,"InChI=1/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3",-2.47,0.0,[-2.47],['FreeSolv (entry number=257)'],18.015,156.228,1,12 |
| O,COC(OC)OC,InChI=1/H2O/h1H2,"InChI=1/C4H10O3/c1-5-4(6-2)7-3/h4H,1-3H3",-4.42,0.0,[-4.42],['FreeSolv (entry number=263)'],18.015,106.121,1,7 |
| O,Cc1c[nH]c2c1cccc2,InChI=1/H2O/h1H2,"InChI=1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",-5.88,0.0,[-5.88],['FreeSolv (entry number=267)'],18.015,131.178,1,10 |
| 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,c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,InChI=1/H2O/h1H2,InChI=1/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H,-3.81,0.0,[-3.81],['FreeSolv (entry number=276)'],18.015,321.974,1,18 |
| O,COc1c(c(c(c(c1Cl)C=O)Cl)OC)O,InChI=1/H2O/h1H2,"InChI=1/C9H8Cl2O4/c1-14-8-5(10)4(3-12)6(11)9(15-2)7(8)13/h3,13H,1-2H3",-8.68,0.0,[-8.68],['FreeSolv (entry number=277)'],18.015,251.065,1,15 |
| O,CC(=O)c1cccnc1,InChI=1/H2O/h1H2,"InChI=1/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",-8.26,0.0,[-8.26],['FreeSolv (entry number=281)'],18.015,121.139,1,9 |
| 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,Cc1cccs1,InChI=1/H2O/h1H2,"InChI=1/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3",-1.38,0.0,[-1.38],['FreeSolv (entry number=290)'],18.015,98.17,1,6 |
| O,CC1CCC(O1)C,InChI=1/H2O/h1H2,"InChI=1/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3",-2.92,0.0,[-2.92],['FreeSolv (entry number=293)'],18.015,100.161,1,7 |
| O,Cc1ccc(c(c1)OC)O,InChI=1/H2O/h1H2,"InChI=1/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3",-5.8,0.0,[-5.8],['FreeSolv (entry number=294)'],18.015,138.166,1,10 |
| O,C1C(C2C(C1Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C10H6Cl8/c11-2-1-3(12)5-4(2)8(15)6(13)7(14)9(5,16)10(8,17)18/h2-5H,1H2",-3.44,0.0,[-3.44],['FreeSolv (entry number=295)'],18.015,409.782,1,18 |
| O,CC(C)COC=O,InChI=1/H2O/h1H2,"InChI=1/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3",-2.22,0.0,[-2.22],['FreeSolv (entry number=297)'],18.015,102.133,1,7 |
| O,CCCCCOC(=O)CC,InChI=1/H2O/h1H2,"InChI=1/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3",-2.11,0.0,[-2.11],['FreeSolv (entry number=300)'],18.015,144.214,1,10 |
| O,CCCc1ccc(cc1)O,InChI=1/H2O/h1H2,"InChI=1/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3",-5.21,0.0,[-5.21],['FreeSolv (entry number=301)'],18.015,136.194,1,10 |
| O,COC(C(Cl)Cl)(F)F,InChI=1/H2O/h1H2,"InChI=1/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3",-1.12,0.0,[-1.12],['FreeSolv (entry number=307)'],18.015,164.966,1,8 |
| O,CCOCCOC(=O)C,InChI=1/H2O/h1H2,"InChI=1/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3",-5.31,0.0,[-5.31],['FreeSolv (entry number=308)'],18.015,132.159,1,9 |
| O,COc1cccc(c1)N,InChI=1/H2O/h1H2,"InChI=1/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",-7.29,0.0,[-7.29],['FreeSolv (entry number=309)'],18.015,123.155,1,9 |
| O,c1cc(cnc1)C=O,InChI=1/H2O/h1H2,InChI=1/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,-7.1,0.0,[-7.1],['FreeSolv (entry number=310)'],18.015,107.112,1,8 |
| O,Cn1cccc1,InChI=1/H2O/h1H2,"InChI=1/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3",-2.89,0.0,[-2.89],['FreeSolv (entry number=313)'],18.015,81.118,1,6 |
| O,CCCCCCCCCC(=O)C,InChI=1/H2O/h1H2,"InChI=1/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3",-2.15,0.0,[-2.15],['FreeSolv (entry number=316)'],18.015,170.296,1,12 |
| O,CCCc1ccc(c(c1)OC)O,InChI=1/H2O/h1H2,"InChI=1/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3",-5.26,0.0,[-5.26],['FreeSolv (entry number=321)'],18.015,166.22,1,12 |
| O,c1cc(ccc1C#N)O,InChI=1/H2O/h1H2,"InChI=1/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H",-10.17,0.0,[-10.17],['FreeSolv (entry number=324)'],18.015,119.123,1,9 |
| O,CS(=O)(=O)C,InChI=1/H2O/h1H2,"InChI=1/C2H6O2S/c1-5(2,3)4/h1-2H3",-10.08,0.0,[-10.08],['FreeSolv (entry number=325)'],18.015,94.135,1,5 |
| O,CCc1cccc(c1)O,InChI=1/H2O/h1H2,"InChI=1/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",-6.25,0.0,[-6.25],['FreeSolv (entry number=326)'],18.015,122.167,1,9 |
| O,CC1=CCC(CC1O)C(=C)C,InChI=1/H2O/h1H2,"InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3",-4.44,0.0,[-4.44],['FreeSolv (entry number=327)'],18.015,152.237,1,11 |
| O,COc1ccccc1OC,InChI=1/H2O/h1H2,"InChI=1/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3",-5.33,0.0,[-5.33],['FreeSolv (entry number=332)'],18.015,138.166,1,10 |
| O,c1cc(cnc1)C#N,InChI=1/H2O/h1H2,"InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H",-6.75,0.0,[-6.75],['FreeSolv (entry number=334)'],18.015,104.112,1,8 |
| O,c1cc(c(cc1O)Cl)Cl,InChI=1/H2O/h1H2,"InChI=1/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",-7.29,0.0,[-7.29],['FreeSolv (entry number=335)'],18.015,163.003,1,9 |
| O,CCCCCCCCC(=O)C,InChI=1/H2O/h1H2,"InChI=1/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3",-2.34,0.0,[-2.34],['FreeSolv (entry number=343)'],18.015,156.269,1,11 |
| O,CN(C)CCOC(c1ccccc1)c2ccccc2,InChI=1/H2O/h1H2,"InChI=1/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",-9.34,0.0,[-9.34],['FreeSolv (entry number=345)'],18.015,255.361,1,19 |
| O,c1ccc(cc1)Oc2ccccc2,InChI=1/H2O/h1H2,InChI=1/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,-2.87,0.0,[-2.87],['FreeSolv (entry number=347)'],18.015,170.211,1,13 |
| O,c1cnccc1C=O,InChI=1/H2O/h1H2,InChI=1/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,-7.0,0.0,[-7.0],['FreeSolv (entry number=350)'],18.015,107.112,1,8 |
| O,c1cc(cnc1)Cl,InChI=1/H2O/h1H2,InChI=1/C5H4ClN/c6-5-2-1-3-7-4-5/h1-4H,-4.01,0.0,[-4.01],['FreeSolv (entry number=353)'],18.015,113.547,1,7 |
| O,CN1CCCCC1,InChI=1/H2O/h1H2,"InChI=1/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",-3.88,0.0,[-3.88],['FreeSolv (entry number=359)'],18.015,99.177,1,7 |
| O,CC1CCC(C(=O)C1)C(C)C,InChI=1/H2O/h1H2,"InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3",-2.53,0.0,[-2.53],['FreeSolv (entry number=362)'],18.015,154.253,1,11 |
| O,C(C1C(C(C(C(O1)O)O)O)O)O,InChI=1/H2O/h1H2,"InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2",-25.47,0.0,[-25.47],['FreeSolv (entry number=363)'],18.015,180.156,1,12 |
| O,c1ccc2c(c1)Oc3ccccc3O2,InChI=1/H2O/h1H2,InChI=1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,-3.15,0.0,[-3.15],['FreeSolv (entry number=366)'],18.015,184.194,1,14 |
| O,C=C(c1ccccc1)c2ccccc2,InChI=1/H2O/h1H2,"InChI=1/C14H12/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H2",-2.78,0.0,[-2.78],['FreeSolv (entry number=373)'],18.015,180.25,1,14 |
| O,CCc1ccc(cc1)C,InChI=1/H2O/h1H2,"InChI=1/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3",-0.95,0.0,[-0.95],['FreeSolv (entry number=374)'],18.015,120.195,1,9 |
| O,COCC(OC)(OC)OC,InChI=1/H2O/h1H2,"InChI=1/C6H14O4/c1-7-5-6(8-2,9-3)10-4/h5H2,1-4H3",-5.73,0.0,[-5.73],['FreeSolv (entry number=376)'],18.015,150.174,1,10 |
| O,COS(=O)(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3",-5.1,0.0,[-5.1],['FreeSolv (entry number=379)'],18.015,126.133,1,7 |
| O,COC(=O)C1CCCCC1,InChI=1/H2O/h1H2,"InChI=1/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3",-3.3,0.0,[-3.3],['FreeSolv (entry number=381)'],18.015,142.198,1,10 |
| O,CCCCCCBr,InChI=1/H2O/h1H2,"InChI=1/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3",0.18,0.0,[0.18],['FreeSolv (entry number=382)'],18.015,165.074,1,7 |
| O,CCCCCCCBr,InChI=1/H2O/h1H2,"InChI=1/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3",0.34,0.0,[0.34],['FreeSolv (entry number=383)'],18.015,179.101,1,8 |
| O,c1ccc2c(c1)Oc3cccc(c3O2)Cl,InChI=1/H2O/h1H2,InChI=1/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,-3.52,0.0,[-3.52],['FreeSolv (entry number=384)'],18.015,218.639,1,15 |
| O,COC(CC#N)(OC)OC,InChI=1/H2O/h1H2,"InChI=1/C6H11NO3/c1-8-6(9-2,10-3)4-5-7/h4H2,1-3H3",-6.4,0.0,[-6.4],['FreeSolv (entry number=385)'],18.015,145.158,1,10 |
| O,COc1cc(c(c(c1O)OC)Cl)C=O,InChI=1/H2O/h1H2,"InChI=1/C9H9ClO4/c1-13-6-3-5(4-11)7(10)9(14-2)8(6)12/h3-4,12H,1-2H3",-7.78,0.0,[-7.78],['FreeSolv (entry number=388)'],18.015,216.62,1,14 |
| O,c1ccc(cc1)Cn2ccnc2,InChI=1/H2O/h1H2,"InChI=1/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2",-7.63,0.0,[-7.63],['FreeSolv (entry number=390)'],18.015,158.204,1,12 |
| O,CC(=O)C1CC1,InChI=1/H2O/h1H2,"InChI=1/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3",-4.61,0.0,[-4.61],['FreeSolv (entry number=393)'],18.015,84.118,1,6 |
| O,c1cc[nH]c1,InChI=1/H2O/h1H2,InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H,-4.78,0.0,[-4.78],['FreeSolv (entry number=394)'],18.015,67.091,1,5 |
| O,CN(C)CCC=C1c2ccccc2CCc3c1cccc3,InChI=1/H2O/h1H2,"InChI=1/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3",-7.43,0.0,[-7.43],['FreeSolv (entry number=398)'],18.015,277.411,1,21 |
| O,c1cc(ccc1O)F,InChI=1/H2O/h1H2,"InChI=1/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",-6.19,0.0,[-6.19],['FreeSolv (entry number=399)'],18.015,112.103,1,8 |
| 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,CC1CCC(CC1=O)C(=C)C,InChI=1/H2O/h1H2,"InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3",-3.75,0.0,[-3.75],['FreeSolv (entry number=403)'],18.015,152.237,1,11 |
| O,COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3",-7.19,0.0,[-7.19],['FreeSolv (entry number=406)'],18.015,263.211,1,16 |
| O,CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O,InChI=1/H2O/h1H2,"InChI=1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/f/h18H",-10.78,0.0,[-10.78],['FreeSolv (entry number=410)'],18.015,254.285,1,19 |
| 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,CC(c1ccc(c(c1)F)c2ccccc2)C(=O)O,InChI=1/H2O/h1H2,"InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/f/h17H",-8.42,0.0,[-8.42],['FreeSolv (entry number=414)'],18.015,244.265,1,18 |
| O,Cc1ccc(cc1)C=O,InChI=1/H2O/h1H2,"InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",-4.27,0.0,[-4.27],['FreeSolv (entry number=420)'],18.015,120.151,1,9 |
| O,CCCC(=O)OCCC,InChI=1/H2O/h1H2,"InChI=1/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3",-2.28,0.0,[-2.28],['FreeSolv (entry number=421)'],18.015,130.187,1,9 |
| O,Cc1ccc(c2c1cccc2)C,InChI=1/H2O/h1H2,"InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3",-2.82,0.0,[-2.82],['FreeSolv (entry number=431)'],18.015,156.228,1,12 |
| O,c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,-3.37,0.0,[-3.37],['FreeSolv (entry number=432)'],18.015,321.974,1,18 |
| O,CCOC(OCC)Oc1ccccc1,InChI=1/H2O/h1H2,"InChI=1/C11H16O3/c1-3-12-11(13-4-2)14-10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3",-5.23,0.0,[-5.23],['FreeSolv (entry number=436)'],18.015,196.246,1,14 |
| 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,Cc1cccc(c1N)C,InChI=1/H2O/h1H2,"InChI=1/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",-5.21,0.0,[-5.21],['FreeSolv (entry number=451)'],18.015,121.183,1,9 |
| O,c1ccc2c(c1)cccn2,InChI=1/H2O/h1H2,InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,-5.72,0.0,[-5.72],['FreeSolv (entry number=453)'],18.015,129.162,1,10 |
| 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,c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H,-4.61,0.0,[-4.61],['FreeSolv (entry number=459)'],18.015,429.772,1,20 |
| O,COc1ccccc1N,InChI=1/H2O/h1H2,"InChI=1/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",-6.12,0.0,[-6.12],['FreeSolv (entry number=465)'],18.015,123.155,1,9 |
| O,CCC(=O)N,InChI=1/H2O/h1H2,"InChI=1/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2",-9.4,0.0,[-9.4],['FreeSolv (entry number=473)'],18.015,73.095,1,5 |
| O,Cc1cccnc1C,InChI=1/H2O/h1H2,"InChI=1/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",-4.82,0.0,[-4.82],['FreeSolv (entry number=481)'],18.015,107.156,1,8 |
| O,c1cnccc1C#N,InChI=1/H2O/h1H2,InChI=1/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H,-6.02,0.0,[-6.02],['FreeSolv (entry number=482)'],18.015,104.112,1,8 |
| O,CC(=O)C1CCCCC1,InChI=1/H2O/h1H2,"InChI=1/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3",-3.9,0.0,[-3.9],['FreeSolv (entry number=484)'],18.015,126.199,1,9 |
| O,Cc1ccccc1C=O,InChI=1/H2O/h1H2,"InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3",-3.93,0.0,[-3.93],['FreeSolv (entry number=485)'],18.015,120.151,1,9 |
| O,CC(=O)c1ccncc1,InChI=1/H2O/h1H2,"InChI=1/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",-7.62,0.0,[-7.62],['FreeSolv (entry number=486)'],18.015,121.139,1,9 |
| O,c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,InChI=1/H2O/h1H2,InChI=1/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H,-3.71,0.0,[-3.71],['FreeSolv (entry number=487)'],18.015,390.864,1,20 |
| O,c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H5Cl5/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H,-3.61,0.0,[-3.61],['FreeSolv (entry number=490)'],18.015,326.437,1,17 |
| O,CCCCC[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C5H11NO2/c1-2-3-4-5-6(7)8/h2-5H2,1H3",-2.82,0.0,[-2.82],['FreeSolv (entry number=491)'],18.015,117.148,1,8 |
| O,CCCC=CC=O,InChI=1/H2O/h1H2,"InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3",-3.68,0.0,[-3.68],['FreeSolv (entry number=492)'],18.015,98.145,1,7 |
| O,CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C9H10N2O3/c1-10(2)9(12)7-3-5-8(6-4-7)11(13)14/h3-6H,1-2H3",-11.95,0.0,[-11.95],['FreeSolv (entry number=493)'],18.015,194.19,1,14 |
| O,CC(CCO[N+](=O)[O-])O[N+](=O)[O-],InChI=1/H2O/h1H2,"InChI=1/C4H8N2O6/c1-4(12-6(9)10)2-3-11-5(7)8/h4H,2-3H2,1H3",-4.29,0.0,[-4.29],['FreeSolv (entry number=498)'],18.015,180.116,1,12 |
| O,CCCCCC1CCCC1,InChI=1/H2O/h1H2,"InChI=1/C10H20/c1-2-3-4-7-10-8-5-6-9-10/h10H,2-9H2,1H3",2.55,0.0,[2.55],['FreeSolv (entry number=504)'],18.015,140.27,1,10 |
| O,c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H5Cl5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H,-1.96,0.0,[-1.96],['FreeSolv (entry number=509)'],18.015,326.437,1,17 |
| O,c1ccc(cc1)OC(C(F)F)F,InChI=1/H2O/h1H2,"InChI=1/C8H7F3O/c9-7(10)8(11)12-6-4-2-1-3-5-6/h1-5,7-8H",-1.29,0.0,[-1.29],['FreeSolv (entry number=510)'],18.015,176.137,1,12 |
| O,c1ccc(cc1)CCCO,InChI=1/H2O/h1H2,"InChI=1/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2",-6.92,0.0,[-6.92],['FreeSolv (entry number=513)'],18.015,136.194,1,10 |
| O,COc1ccc(cc1)C(=O)OC,InChI=1/H2O/h1H2,"InChI=1/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3",-5.33,0.0,[-5.33],['FreeSolv (entry number=515)'],18.015,166.176,1,12 |
| 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,CCCCCCCl,InChI=1/H2O/h1H2,"InChI=1/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3",0.0,0.0,[0.0],['FreeSolv (entry number=520)'],18.015,120.623,1,7 |
| 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,CCSC,InChI=1/H2O/h1H2,"InChI=1/C3H8S/c1-3-4-2/h3H2,1-2H3",-1.5,0.0,[-1.5],['FreeSolv (entry number=531)'],18.015,76.164,1,4 |
| 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,CCCCOCCO,InChI=1/H2O/h1H2,"InChI=1/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3",-6.25,0.0,[-6.25],['FreeSolv (entry number=544)'],18.015,118.176,1,8 |
| O,CCc1cccnc1,InChI=1/H2O/h1H2,"InChI=1/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",-4.59,0.0,[-4.59],['FreeSolv (entry number=554)'],18.015,107.156,1,8 |
| O,c1ccc2cc(ccc2c1)N,InChI=1/H2O/h1H2,"InChI=1/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",-7.47,0.0,[-7.47],['FreeSolv (entry number=558)'],18.015,143.189,1,11 |
| O,Cc1c[nH]cn1,InChI=1/H2O/h1H2,"InChI=1/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/f/h5H",-10.27,0.0,[-10.27],['FreeSolv (entry number=559)'],18.015,82.106,1,6 |
| O,CC1=CC(=O)C(CC1)C(C)C,InChI=1/H2O/h1H2,"InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3",-4.51,0.0,[-4.51],['FreeSolv (entry number=568)'],18.015,152.237,1,11 |
| O,C(CO[N+](=O)[O-])CO[N+](=O)[O-],InChI=1/H2O/h1H2,InChI=1/C3H6N2O6/c6-4(7)10-2-1-3-11-5(8)9/h1-3H2,-4.8,0.0,[-4.8],['FreeSolv (entry number=571)'],18.015,166.089,1,11 |
| O,CC(c1ccc(cc1)CC(C)C)C(=O)O,InChI=1/H2O/h1H2,"InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/f/h14H",-7.0,0.0,[-7.0],['FreeSolv (entry number=576)'],18.015,206.285,1,15 |
| O,Cc1cc(ccc1Cl)O,InChI=1/H2O/h1H2,"InChI=1/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",-6.79,0.0,[-6.79],['FreeSolv (entry number=579)'],18.015,142.585,1,9 |
| O,CC1CCC(C(C1)O)C(C)C,InChI=1/H2O/h1H2,"InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3",-3.2,0.0,[-3.2],['FreeSolv (entry number=582)'],18.015,156.269,1,11 |
| O,CC(C)OC=O,InChI=1/H2O/h1H2,"InChI=1/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3",-2.02,0.0,[-2.02],['FreeSolv (entry number=588)'],18.015,88.106,1,6 |
| O,CC(=C)C1CCC(=CC1)C=O,InChI=1/H2O/h1H2,"InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3",-4.09,0.0,[-4.09],['FreeSolv (entry number=596)'],18.015,150.221,1,11 |
| O,CCCCCCCI,InChI=1/H2O/h1H2,"InChI=1/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3",0.27,0.0,[0.27],['FreeSolv (entry number=598)'],18.015,226.101,1,8 |
| 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,COC(=O)CC#N,InChI=1/H2O/h1H2,"InChI=1/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3",-6.72,0.0,[-6.72],['FreeSolv (entry number=604)'],18.015,99.089,1,7 |
| 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,c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl,InChI=1/H2O/h1H2,InChI=1/C12H7Cl3/c13-9-6-10(14)12(11(15)7-9)8-4-2-1-3-5-8/h1-7H,-2.16,0.0,[-2.16],['FreeSolv (entry number=607)'],18.015,257.547,1,15 |
| O,c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N,InChI=1/H2O/h1H2,"InChI=1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2",-11.53,0.0,[-11.53],['FreeSolv (entry number=610)'],18.015,223.231,1,17 |
| O,CCCCOCC(C)O,InChI=1/H2O/h1H2,"InChI=1/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3",-5.73,0.0,[-5.73],['FreeSolv (entry number=619)'],18.015,132.203,1,9 |
| 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 |
| O,CCCCCC=CC=O,InChI=1/H2O/h1H2,"InChI=1/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3",-3.43,0.0,[-3.43],['FreeSolv (entry number=635)'],18.015,126.199,1,9 |
| O,CCCCCCCCl,InChI=1/H2O/h1H2,"InChI=1/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3",0.29,0.0,[0.29],['FreeSolv (entry number=641)'],18.015,134.65,1,8 |
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