| mol_id,smiles,A,B,C,mu,alpha,homo,lumo,gap,r2,zpve,u0,u298,h298,g298,cv,u0_atom,u298_atom,h298_atom,g298_atom | |
| gdb_107415,COC12CC1OC(C)C2,3.38681,1.14926,0.98518,1.8591,78.91,-0.2347,0.0895,0.3242,1287.7175,0.181324,-424.206105,-424.197009,-424.196065,-424.239857,34.575,-1974.310858903,-1987.2670372261,-1999.121937254,-1832.60865905 | |
| gdb_62043,CC(NCC1CO1)C#N,4.01899,0.69584,0.64544,5.0508,77.38,-0.2472,0.0265,0.2738,1729.2705,0.158172,-419.182189,-419.172406,-419.171461,-419.218137,34.426,-1798.770863734,-1809.5182103771,-1820.186490886,-1671.457445251 | |
| gdb_27194,Cc1c2c(c[nH]1)CC=C2,3.22063,1.55482,1.06237,1.8096,88.26,-0.1805,0.0153,0.1958,1119.6711,0.149972,-364.865306,-364.857541,-364.856596,-364.897452,30.378,-1885.546573308,-1896.6729353871,-1906.748219891,-1763.0969770841 | |
| gdb_55456,CC(=O)C1CCOCO1,3.30787,1.16396,0.91617,1.5683,71.95,-0.2473,-0.0175,0.2298,1268.7634,0.158792,-460.18513,-460.176364,-460.17542,-460.219962,32.163,-1824.8156247791,-1836.2011480751,-1846.870056093,-1696.9060727461 | |
| gdb_121219,OCCC1CCC1C=O,2.42025,0.92007,0.71584,4.2147,79.69,-0.2436,-0.0204,0.2232,1588.27,0.181064,-424.216615,-424.20665,-424.205705,-424.252715,35.434,-1980.9059784931,-1993.3168514951,-2005.171124014,-1840.6771697721 | |
| gdb_78760,CC12CC3(O)C1C2C3O,2.98601,1.48664,1.17686,3.019,75.23,-0.2423,0.0668,0.3091,1089.1533,0.157949,-422.97425,-422.965745,-422.964801,-423.006537,33.842,-1829.1623796221,-1840.7123102761,-1851.3812182941,-1699.911840856 | |
| gdb_17830,CC(=O)C1C2CCC12,4.1668,1.60622,1.42251,2.5755,72.68,-0.2303,-0.0097,0.2206,947.7857,0.153578,-347.795859,-347.788103,-347.787158,-347.82843,29.074,-1757.744325314,-1768.875707465,-1778.951619478,-1638.055141181 | |
| gdb_78621,CC1C2C3C(C2=O)C13O,2.57758,1.67603,1.31496,2.6757,71.96,-0.2367,0.0059,0.2426,1000.9167,0.134784,-421.79491,-421.786975,-421.786031,-421.826991,31.068,-1716.9675354761,-1727.0980407721,-1736.58095678,-1600.9586916281 | |
| gdb_7246,CC(C)C(=O)CC#C,4.58859,1.07237,0.99567,2.7063,74.36,-0.2444,-0.015,0.2294,1234.8787,0.149748,-347.795044,-347.785312,-347.784368,-347.830221,34.294,-1757.2329054791,-1767.124329846,-1777.200869368,-1639.1790098 | |
| gdb_73445,CC12C3CC1OCC23O,2.26248,1.88429,1.56162,1.9458,74.45,-0.2336,0.0635,0.2971,969.8692,0.159623,-422.99558,-422.987618,-422.986674,-423.027423,31.711,-1842.5471465921,-1854.4378146331,-1865.106722651,-1713.0179938301 | |
| gdb_59557,CC(C)C1CC2CC1C2,3.06968,1.18147,1.02534,0.0848,92.11,-0.288,0.0864,0.3744,1318.6434,0.231096,-352.357306,-352.348488,-352.347544,-352.39052,35.704,-2341.85731291,-2358.5434047291,-2372.770288777,-2173.587637015 | |
| gdb_46485,N=C1OCC2(CN2)C=C1,4.15833,1.21943,1.04433,3.7116,79.59,-0.2481,-0.0369,0.2111,1140.7752,0.138166,-417.997197,-417.989724,-417.98878,-418.029236,29.201,-1683.0293387201,-1693.449125665,-1702.932041673,-1566.633949328 | |
| gdb_77733,OC1C23CCOC12CO3,2.31948,2.00932,1.61414,1.8819,66.33,-0.2265,0.0404,0.2669,905.33,0.136385,-458.885247,-458.877914,-458.87697,-458.916711,29.105,-1636.9789632461,-1647.486601451,-1656.969517459,-1520.326922673 | |
| gdb_9933,CC1C(O)C1(C)C#N,3.04041,1.51514,1.42484,4.7865,69.57,-0.2718,0.0326,0.3044,975.4018,0.140298,-363.866392,-363.857327,-363.856383,-363.899613,32.482,-1653.4002462671,-1662.821038884,-1672.304582401,-1540.496316951 | |
| gdb_58998,CC(C)C1=NC2CC2O1,3.55451,1.18463,1.04373,1.1223,79.36,-0.2374,0.0234,0.2608,1236.009,0.171056,-403.159743,-403.151101,-403.150157,-403.193325,32.927,-1933.289968064,-1945.642482729,-1956.904386752,-1798.1144893201 | |
| gdb_3239,C1CC1CC2CC2,7.76369,1.2696,1.25107,0.0735,71.66,-0.266,0.0981,0.3641,1028.8269,0.172256,-273.758273,-273.750869,-273.749925,-273.790113,27.864,-1774.340055837,-1786.5808739001,-1797.251036936,-1650.2043429301 | |
| gdb_14122,CC(C)C12CC1CC2,3.54149,1.56707,1.33523,0.3355,81.74,-0.2426,0.084,0.3266,1047.3219,0.200103,-313.051614,-313.043004,-313.042059,-313.084457,33.32,-2054.223502544,-2068.3738304941,-2080.821726527,-1908.219100987 | |
| gdb_3888,c1(noc(=O)o1)N,7.58566,2.36214,1.8039,5.1783,41.27,-0.2594,0.0119,0.2712,614.8399,0.055698,-412.528245,-412.522716,-412.521772,-412.557489,19.934,-924.129994264,-928.658726717,-933.398929703,-863.835791999 | |
| gdb_67264,CC12C3OC1C1C3CN21,2.62063,2.30411,1.74907,0.9754,73.33,-0.2278,0.0648,0.2926,854.4933,0.149836,-401.875255,-401.868858,-401.867914,-401.905616,27.017,-1755.113807586,-1767.097974468,-1777.173886481,-1631.288084125 | |
| gdb_28207,Cc1cc2c([nH]1)OCO2,4.90395,1.22969,0.99993,2.0527,73.42,-0.1658,0.041,0.2067,1151.1136,0.125536,-437.887005,-437.87922,-437.878276,-437.919197,29.198,-1626.153805487,-1635.48925688,-1644.3791768831,-1516.5919891051 | |
| gdb_132149,Cc1c[nH]c(nc1=O)F,3.28134,1.36161,0.96798,6.7074,66.75,-0.2447,-0.0284,0.2164,1115.5481,0.101295,-478.041267,-478.033582,-478.032638,-478.073628,28.435,-1477.790597599,-1485.4110668951,-1493.1149948881,-1381.484908842 | |
| gdb_33811,C#CC12CC1(CO2)C#N,2.33843,1.54979,1.14372,2.6376,75.82,-0.2559,-0.0256,0.2302,1064.2142,0.099544,-399.480696,-399.472785,-399.471841,-399.513242,29.628,-1508.2097238831,-1515.6896311631,-1523.393559156,-1412.4970311311 | |
| gdb_50475,O=CC1COC(=O)CO1,4.44504,1.04115,0.86916,2.4313,62.35,-0.2679,-0.0532,0.2147,1235.1214,0.111384,-494.927958,-494.919767,-494.918823,-494.961738,28.699,-1527.4472672961,-1535.638769782,-1543.93569378,-1425.363475667 | |
| gdb_73130,CC12OCC1CC1CC21,2.42699,1.76204,1.5364,1.7666,80.37,-0.2402,0.0761,0.3164,1007.3854,0.184067,-387.078804,-387.071023,-387.070079,-387.110659,31.728,-2031.104188457,-2044.8861686241,-2056.741068652,-1888.467627703 | |
| gdb_89478,CC12COC(O1)C(O)C2,2.64097,1.67162,1.32308,1.1598,69.76,-0.2451,0.0723,0.3174,1022.9823,0.160089,-460.174312,-460.166383,-460.165439,-460.206348,31.465,-1818.0272324171,-1829.9379807461,-1840.6068887641,-1688.36316522 | |
| gdb_1163,CC(O)(C=O)C#C,3.39236,2.26298,1.92411,2.8796,56.49,-0.2561,-0.0403,0.2158,722.6594,0.097041,-344.421383,-344.413132,-344.412188,-344.453615,28.719,-1290.614703043,-1296.991449501,-1304.103636507,-1206.325811636 | |
| gdb_22168,CC1(C=CCC1=NO)C,2.26552,1.48529,1.11928,0.4853,83.47,-0.236,0.0125,0.2485,1176.5616,0.169354,-403.131114,-403.121784,-403.120839,-403.164787,35.74,-1915.3250129031,-1927.2458013761,-1938.50707789,-1780.2066374781 | |
| gdb_22959,CCCC1NCC1=NO,3.41362,0.77388,0.66351,1.0886,84.18,-0.2288,0.0043,0.2332,1732.0722,0.181375,-420.344976,-420.334943,-420.333999,-420.380633,36.33,-1900.578551403,-1912.9461262841,-1924.801026312,-1759.711566029 | |
| gdb_101348,COC(C)C1CC1CO,2.49302,1.01532,0.80577,2.3627,82.84,-0.2492,0.0762,0.3254,1513.4253,0.203663,-425.397181,-425.386298,-425.385353,-425.433872,39.063,-2093.8701486731,-2107.4820739011,-2120.52233843,-1940.641235999 | |
| gdb_128194,CNc1cc(=O)nn[nH]1,3.98566,1.14583,0.89719,9.2167,74.26,-0.221,-0.0493,0.1717,1229.3748,0.112978,-450.11416,-450.105716,-450.104772,-450.147706,30.337,-1459.2163311991,-1467.248446399,-1475.5453703971,-1356.5213458041 | |
| gdb_49797,N=CN1C=CCNC1=O,2.74028,1.57065,1.00459,2.7425,76.49,-0.2205,-0.0025,0.218,1123.4644,0.12731,-434.124961,-434.117073,-434.116128,-434.157936,29.118,-1614.598227252,-1623.868417709,-1632.757710203,-1505.167560251 | |
| gdb_95376,CC1OCC2CCOC12,2.56405,1.7114,1.26791,1.6834,76.53,-0.2413,0.0706,0.3119,1062.7352,0.185104,-424.242533,-424.234517,-424.233573,-424.275346,31.209,-1997.1697567551,-2010.803644798,-2022.658544826,-1854.8783259511 | |