smiles,mu,alpha,homo,lumo,gap,r2,zpve,cv,u0_atom,u298_atom,h298_atom,g298_atom
O=C1NC2C3CCC12O3,3.3134,69.5,-0.2599,-0.0166,0.2433,949.6916,0.125462,27.304,-1560.4536131871,-1570.451714084,-1579.341006578,-1450.12309828
ON=C1C=C2CC3C2C13,1.6038,84.45,-0.2054,-0.0615,0.1439,1066.4053,0.124598,28.186,-1587.950430058,-1597.8180090831,-1606.707929086,-1477.988262934
CCCN=C1CCO1,2.0815,76.24,-0.2463,0.0315,0.2778,1449.0692,0.165077,30.774,-1776.866407071,-1788.241890223,-1798.91142575,-1651.542192118
NC12C(O)CC1OC2=N,1.3622,69.04,-0.2491,0.0095,0.2586,979.9618,0.136114,31.993,-1621.4581556401,-1631.239138423,-1640.722054431,-1505.480687242
CNC(=[NH2+])OCC([O-])=O,16.7378,72.04,-0.1667,-0.0277,0.1391,1721.2892,0.13283,35.943,-1581.979054414,-1590.392695086,-1599.875611094,-1468.623318618
CC1CC(OC1=N)C=O,1.5431,73.26,-0.2584,-0.0441,0.2143,1222.5329,0.146965,31.853,-1772.6865696221,-1783.191070282,-1793.2669822951,-1650.9774340181
CC1CCC(=O)NC=C1,2.981,83.72,-0.2171,-0.0024,0.2147,1281.6038,0.173197,32.943,-1960.673205806,-1973.078431227,-1984.34033525,-1825.3170044701
COCC(O)C(F)(F)F,2.4501,54.86,-0.2674,0.0642,0.3316,1287.1704,0.118298,33.545,-1467.208285823,-1475.343312499,-1484.233232502,-1359.6400655341
c1cn(c(n1)CN)C=O,2.4872,73.55,-0.2387,-0.0446,0.1941,1141.5702,0.126534,29.599,-1608.469974358,-1617.585797601,-1626.475717604,-1499.078840424
C#CC1CC2C(C#N)N12,3.1912,74.77,-0.2569,-0.0006,0.2563,990.7023,0.112192,29.667,-1565.644367635,-1574.0285153841,-1582.325439382,-1463.1219472151
CC1CCC(CO)C1,1.2073,78.04,-0.2615,0.0796,0.3411,1248.1849,0.201091,33.46,-2025.3775413231,-2039.3126336861,-2051.761157228,-1879.8299663181
CC#CC1CC2C(C)C12,0.0589,91.6,-0.2354,0.0558,0.2913,1433.7302,0.181691,35.34,-2058.65622612,-2071.2409191151,-2083.095191634,-1918.908089293
OC1CC1CCCC=O,3.3824,81.04,-0.2454,-0.0169,0.2285,2107.6948,0.179986,36.382,-1981.4707365931,-1993.6594714091,-2005.514371437,-1841.8550041651
CC1C2C(C)=CCC12C,0.1924,91.74,-0.2142,0.0307,0.2449,1210.0615,0.205202,36.899,-2226.548769106,-2241.0454820241,-2254.085746553,-2071.775556783
CC1C2OCC=CC12O,1.8316,76.92,-0.2285,0.0022,0.2307,1042.9722,0.158885,32.966,-1849.9266524321,-1861.491643302,-1872.16055132,-1720.882564127
OC1CC=CC2(O)CC12,1.6752,76.42,-0.2285,0.0162,0.2447,1113.2938,0.15946,33.35,-1856.6899444341,-1868.3478066361,-1879.016714654,-1727.4544658841
OCC(O)C1=CNN=N1,4.5843,66.65,-0.2508,-0.0169,0.234,1295.1893,0.125729,30.09,-1520.3708483031,-1529.419528083,-1538.309448086,-1411.233855514
CC12CC=CC(O)C1O2,2.4514,76.22,-0.2515,0.0148,0.2663,1111.727,0.159325,32.61,-1863.0535132031,-1874.7163954771,-1885.384675986,-1733.9780494481
O=C1OC2C(CC#N)C12,3.7416,65.98,-0.2974,-0.0235,0.2739,1219.1369,0.100817,27.524,-1502.9254705941,-1510.606808263,-1518.310736256,-1407.281176323
C1OC1C1CCC2CC12,1.8009,81.82,-0.2574,0.0847,0.3421,1280.3276,0.184499,31.375,-2025.3173004591,-2038.988211533,-2050.843111561,-1883.291305962
NC1=CC=C(F)C(=N)O1,5.489,73.44,-0.1916,-0.03,0.1616,1108.594,0.100958,29.501,-1452.235293574,-1459.878980703,-1467.582908696,-1355.731939482
O=CC1=CC(OC1)C#C,2.8574,76.7,-0.2619,-0.0722,0.1897,1302.5886,0.110709,30.097,-1593.116711655,-1601.163887071,-1609.46018356,-1491.573205275
OC(CC#N)C#CC#N,0.9287,77.76,-0.3088,-0.0699,0.2389,1809.6536,0.087826,31.186,-1432.077194458,-1437.8728675821,-1444.98379957,-1344.301235538
N=CN1C=NCC1=O,0.956,62.79,-0.261,-0.0344,0.2266,866.711,0.097337,24.126,-1333.379441393,-1340.74200449,-1347.853563987,-1245.258980032
CC1(CCC2CC2)CO1,1.7787,86.15,-0.2585,0.0887,0.3473,1728.5449,0.204311,36.946,-2147.3031675321,-2161.5062062381,-2174.547098276,-1993.8075635331
CC(O)C#CC(C)CO,2.5659,84.76,-0.2504,0.0395,0.2899,2025.8201,0.178972,40.265,-1967.6209854541,-1979.0039987141,-1990.858898742,-1829.606028485
COCC(O)C(C)CO,2.8663,79.45,-0.2549,0.0776,0.3324,1824.4465,0.202938,40.613,-2050.8129911291,-2064.084806479,-2077.125698517,-1897.521327555
CC12CCC(C1)C(O)C2,1.2917,84.08,-0.2565,0.0771,0.3337,1119.5162,0.208147,34.448,-2183.0711805321,-2198.2732135661,-2211.314105604,-2027.2958363361
CC(O)C1CC(=N)O1,2.631,65.89,-0.2647,0.0255,0.2903,1005.4292,0.141494,30.11,-1602.6529659281,-1612.67302964,-1622.156573157,-1489.125292666
COCC12CC1CCO2,0.6641,79.14,-0.2255,0.0875,0.313,1373.9174,0.182515,33.433,-1972.7747168711,-1985.7986661661,-1997.653566194,-1831.305950366
CC12C3N1C1CC=C3C21,0.8832,82.44,-0.2062,-0.0448,0.1614,938.8296,0.147811,28.954,-1767.994684829,-1779.619289054,-1789.695201067,-1644.664693478
c1nc(=O)c(no1)N,2.1673,55.62,-0.2555,-0.0651,0.1904,758.0383,0.072983,23.868,-1129.813011757,-1135.44616005,-1141.371727537,-1054.733442434
N=COCC1CCOC1,3.3582,78.03,-0.2573,0.0214,0.2787,1616.0834,0.171803,32.258,-1874.0876314591,-1886.073053359,-1897.334957382,-1740.303967677
CCC1CC2(OC12)C=O,2.8042,78.34,-0.2583,-0.0379,0.2204,1416.6956,0.157245,32.927,-1848.0711083191,-1859.3342673601,-1870.0031753781,-1719.8961199791
OC1CC2(O)C1NC2=N,2.787,70.02,-0.2445,0.0138,0.2583,1053.973,0.135818,32.221,-1618.7052736571,-1628.604855641,-1638.087771649,-1502.4222083761
c1c(ncoc1=O)N,4.8832,60.77,-0.2316,-0.0423,0.1893,839.1723,0.085375,24.772,-1283.9392623011,-1290.425822834,-1296.944386326,-1202.350542121
CC12CCN3C(CO1)C23,0.4301,76.89,-0.2301,0.0872,0.3173,944.3864,0.173088,30.165,-1920.960671232,-1934.098827165,-1945.360731188,-1784.454873408
CC1=C(O)C(=N)C=NN1,2.874,80.11,-0.1947,-0.0298,0.1649,1083.453,0.126102,30.45,-1593.5271025411,-1602.683713869,-1611.573633872,-1483.947088398
c1c2c([nH]cn2)n[nH]1,1.3887,61.35,-0.2157,-0.0033,0.2125,709.815,0.08899,21.374,-1256.69972412,-1263.974435957,-1270.492999449,-1174.042356113
CC(C)C(=O)CCCO,3.7186,83.2,-0.2393,-0.0079,0.2314,2042.555,0.202223,40.373,-2127.5642444281,-2140.699262816,-2153.740154854,-1975.507518566
CC1C(O)CC(=O)N1C,2.8755,75.96,-0.2403,0.0262,0.2665,1157.5307,0.170877,34.882,-1907.5326061411,-1919.446492015,-1930.708396038,-1772.259235993
CC12OC3C4C(CC14)C23,1.595,76.93,-0.2344,0.0839,0.3183,879.5284,0.161373,27.935,-1882.49562455,-1895.306220785,-1905.975128803,-1752.315744955
CC12CC(O)C3C1OC23,2.9532,74.5,-0.2294,0.0689,0.2984,1036.7598,0.159422,31.156,-1826.1421788051,-1838.195999186,-1848.864907204,-1696.5803955751
CC12COCC1NC2=O,3.7496,71.58,-0.2453,0.0301,0.2753,996.0981,0.148774,30.614,-1769.9230199861,-1780.890622288,-1790.966534301,-1647.0893882541
CC(=O)C(=N)NCC#N,3.1694,71.75,-0.2632,-0.0649,0.1983,1424.7961,0.122709,33.335,-1599.271319927,-1607.393168914,-1616.283088917,-1491.856839343
c1nc2ncnn2nn1,0.6668,65.43,-0.2838,-0.1189,0.1649,833.3321,0.069787,20.575,-1157.895922034,-1164.303416433,-1170.228356411,-1079.237668884
N=C1NC(=CCO1)C#N,3.6084,73.79,-0.2387,-0.057,0.1818,1162.3028,0.102691,28.375,-1472.885359746,-1480.483238718,-1488.187166711,-1376.627989182
CCC12OC3C1OC23C,0.6539,75.32,-0.2376,0.0628,0.3004,1109.9355,0.156264,32.982,-1800.9131794601,-1812.338235823,-1823.006516332,-1672.314622545
C#CC12CC3C(CC13)C2,0.8567,85.95,-0.2485,0.0469,0.2954,1022.9113,0.161142,29.861,-1926.042239114,-1938.5190005611,-1949.187908579,-1796.5356766761
c1c2c(cno2)[nH]c1N,5.8108,72.77,-0.1936,-0.0005,0.1931,1073.4984,0.104032,27.315,-1451.254497007,-1459.3092025311,-1467.013130524,-1354.037665182
CC#CC#CC1CC1O,1.1807,100.53,-0.2198,-0.0062,0.2135,2092.8544,0.133236,34.94,-1751.4711178411,-1760.1633725091,-1769.646288517,-1639.6226586631
CN1C2CCC12C=O,3.1883,70.64,-0.2442,-0.0259,0.2183,916.0729,0.141544,28.567,-1628.8018934671,-1639.1081012831,-1648.591017291,-1515.02007906
OCC1CCCC=CC1,1.5788,87.37,-0.2313,0.026,0.2572,1421.725,0.207306,35.734,-2170.2831746211,-2184.8658562721,-2197.906120801,-2015.7113926871
CC1CC2(O)CCC12O,2.0996,78.15,-0.2337,0.076,0.3097,1103.6568,0.180178,36.901,-1971.0120440901,-1983.586696941,-1995.44096946,-1829.511274626
OC1CC(O)C1,1.3233,49.09,-0.2525,0.0691,0.3216,617.3904,0.119358,23.5,-1273.961869201,-1282.448300917,-1290.154111437,-1183.768118104
ON=C1CC2C(C#C)C12,1.1778,79.18,-0.2334,0.0075,0.2409,1151.3144,0.122637,31.767,-1607.014153478,-1616.0440079881,-1624.933300482,-1498.157657212
N#CCC12CN3CC1C23,3.1208,75.46,-0.2376,0.029,0.2666,1141.2311,0.137379,28.449,-1698.75471426,-1709.2196818531,-1718.702597861,-1582.889569973
COCC1OC(C)C1O,1.2674,76.06,-0.2479,0.051,0.2989,1527.955,0.179794,36.593,-1914.5230564011,-1926.660962988,-1938.515863016,-1774.4561450021
CC1OC11CC(O)C=C1,1.7814,78.32,-0.2468,-0.0034,0.2434,1247.225,0.158394,33.26,-1858.2430292091,-1869.6480052841,-1880.316913302,-1729.9500691771
CC1N=COC2CC12,1.9667,68.07,-0.244,0.0264,0.2704,835.2929,0.143934,26.939,-1650.615361325,-1661.385298292,-1670.8682143,-1536.321499574
ON=C1CN2C(C=O)C12,1.6409,72.1,-0.2422,-0.0506,0.1916,1081.5108,0.110936,29.68,-1452.985794338,-1461.166629171,-1469.463553169,-1350.762695711
O=C1C2(CC2)CC11CN1,2.0695,80.05,-0.24,-0.0289,0.2111,1155.2558,0.147721,31.057,-1781.7578397261,-1792.6175104801,-1802.693422493,-1659.5730523001
COC=Nc1cnco1,4.576,79.6,-0.215,-0.033,0.182,1548.7091,0.112607,28.575,-1528.9539164051,-1537.043134924,-1545.340058922,-1427.195801947
Cc1c(nc[nH]1)O,2.7987,56.22,-0.1912,0.0328,0.224,667.3045,0.103236,24.024,-1292.845497538,-1300.265791463,-1307.377978469,-1206.979048505
C#CC12CC(N1)C21CN1,1.4196,80.46,-0.2419,0.0181,0.2601,1034.2292,0.136121,30.631,-1649.418074153,-1659.6991816091,-1669.182097617,-1533.2416854021
CC(C)n1ccnc1O,2.6333,76.79,-0.1989,0.0526,0.2516,1182.1336,0.159893,33.737,-1846.215564206,-1857.4448377611,-1868.113745779,-1717.7795321221
C1CC(O1)C1=CNC=C1,1.9658,78.59,-0.2024,0.0447,0.2472,1267.3557,0.150012,29.423,-1809.593511457,-1820.685360541,-1830.760645045,-1687.652825032
O=C1C2CC1C(C2)C#N,2.0591,72.78,-0.2564,-0.0278,0.2286,1076.0927,0.126291,27.808,-1687.6917305901,-1697.3767044961,-1706.26599699,-1578.188900054
CC1CNC2=C1NN=N2,5.0276,74.51,-0.1987,0.0023,0.201,1070.87,0.139694,28.532,-1634.5737212491,-1645.039316351,-1654.522232359,-1517.710837652
C1C2C3C4C=CC(C14)N23,1.59,76.92,-0.2294,0.012,0.2414,808.998,0.152829,24.927,-1849.2112921721,-1861.7677472621,-1871.843659275,-1725.0178484371
CC(=O)N1N=CNC1=N,5.9753,71.04,-0.218,-0.0187,0.1993,1078.1746,0.112819,30.051,-1488.386714573,-1496.524878794,-1504.821802792,-1385.4783761181
c1cnnc(n1)F,3.3481,46.06,-0.2572,-0.0899,0.1673,559.2432,0.056396,17.148,-951.298623928,-956.297360622,-961.037563608,-890.946063326
N=C1OC=NC(=N)N=C1,3.954,71.06,-0.2705,-0.0868,0.1837,1003.8699,0.090631,26.303,-1342.258066234,-1349.293069633,-1356.403374112,-1252.275158161
C1C(=CC(=O)C1=O)C=O,3.0321,69.75,-0.2484,-0.1302,0.1183,1219.7193,0.087865,27.533,-1465.0986005651,-1471.777178852,-1478.88811084,-1376.162377504
CC1OC2CC(O)C2=C1,1.7392,79.24,-0.2281,0.0054,0.2336,1191.9915,0.15871,32.412,-1842.7404193641,-1854.3518459,-1865.020753918,-1713.913449173
OC1CCC(O)C1C#N,2.6474,70.36,-0.2723,0.0161,0.2884,1109.3487,0.148169,33.048,-1764.3243846881,-1774.711541165,-1784.787453178,-1642.547478112
COC1C(CC1=O)C#C,1.5298,76.56,-0.2324,-0.0334,0.199,1305.4113,0.132448,33.681,-1709.2567048841,-1718.467909495,-1727.950825503,-1594.902602269
OC1C2C3CC4C3C1N24,1.3215,73.85,-0.2257,0.0627,0.2883,890.4941,0.150806,26.744,-1755.920156651,-1767.9670744331,-1778.042986446,-1632.0825105191
COCCNC(=N)C#N,4.2275,78.19,-0.2487,-0.0375,0.2112,1756.2975,0.14686,34.617,-1704.041477585,-1713.6919384961,-1723.767223,-1583.485076014
OC12CC3CCOC1C23,1.1193,73.79,-0.2199,0.0788,0.2987,1004.7149,0.16131,30.22,-1839.576518986,-1851.812316977,-1862.481224995,-1709.8032652231
CCC1OC1(C)C1CO1,2.893,79.06,-0.2515,0.0803,0.3317,1399.3336,0.179712,36.144,-1965.5464407001,-1977.950411103,-1989.805311131,-1824.83382254
OCC1C2CC2C1C=O,3.443,74.96,-0.246,-0.0237,0.2223,1154.4003,0.15823,32.814,-1841.342329312,-1852.6149009881,-1863.283809006,-1713.425247171
CC1C2CCC2OC1=O,4.2158,74.38,-0.262,0.0151,0.2771,1070.4296,0.160644,30.494,-1890.0200849691,-1901.9477760411,-1912.616684059,-1760.9163833091
COCCn1ncnn1,3.0254,71.09,-0.2727,-0.0255,0.2472,1605.6236,0.136811,29.374,-1573.075329213,-1582.7270451421,-1592.2099611501,-1458.0598321121
O=C1OCC2C3CC12N3,4.7495,68.82,-0.2487,-0.0044,0.2443,931.0851,0.126982,26.111,-1580.7096037071,-1590.8928197591,-1599.782739762,-1470.243546856
CCC#CC1CC1C#C,0.6419,92.3,-0.2292,0.0347,0.2639,1700.4338,0.156796,36.231,-1922.497440773,-1933.0414745001,-1943.710382518,-1797.0006608451
CNc1c(con1)CO,4.5598,71.63,-0.2191,0.0135,0.2326,1318.7107,0.135746,32.384,-1625.717686732,-1635.058785706,-1644.541701714,-1510.781883274
CCCC(=O)C(=O)C,0.2305,69.21,-0.2382,-0.0805,0.1577,1354.4395,0.149809,33.287,-1739.2949332051,-1749.09348624,-1759.170025762,-1621.5974626381
N=C1OC=CC(=N)N=C1,2.3198,78.38,-0.2547,-0.0894,0.1653,1100.3728,0.102954,27.022,-1454.5671170181,-1462.409096991,-1470.112397475,-1358.5268645681
CC1C(=O)C2(O)CC12C,3.2127,76.94,-0.2288,-0.0091,0.2197,1127.413,0.156532,35.452,-1859.3587402111,-1870.247276379,-1880.916184397,-1731.119745953
OC1C2OC2C1CC#C,2.1299,72.82,-0.2516,0.0572,0.3088,1182.07,0.13415,32.106,-1685.3197465701,-1695.098219317,-1704.580507816,-1570.239616042
CN(CCCC#C)C=O,3.385,84.02,-0.2431,0.0276,0.2707,1996.7248,0.168502,36.922,-1921.7695303331,-1932.8632619441,-1944.125165967,-1788.812295904
Cc1coc(c1C#N)N,4.1025,75.65,-0.2083,-0.0007,0.2075,1139.0875,0.113182,31.293,-1600.434721613,-1608.407223458,-1616.704147456,-1498.085493677
CCC(C)C(C)(O)C#C,1.1061,87.67,-0.2617,0.0383,0.3,1405.4477,0.201372,42.662,-2147.320737784,-2160.5756103911,-2173.616502429,-1993.9092199911
CC1(C)CC11OCC1O,2.3153,79.71,-0.2228,0.0597,0.2825,1160.2166,0.179908,36.801,-1965.5539708081,-1978.0595976691,-1989.9138701881,-1824.2251388101
O=C1CC2C3COC1C23,3.9377,70.54,-0.2273,-0.0171,0.2101,915.1843,0.13841,26.818,-1745.4959771431,-1756.394553455,-1765.877469463,-1628.9719484061
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CN(C)C1(COC1)C#N,3.1222,75.64,-0.2447,0.0182,0.2629,1129.0702,0.15813,34.131,-1794.9505889421,-1805.8912083571,-1816.560116375,-1666.605545663
CC1(CN(C=C1)C=O)C,3.9372,85.17,-0.2119,-0.003,0.2089,1328.001,0.170484,34.34,-1954.2632013711,-1966.2869013201,-1977.548805343,-1819.455442901
CCC12OC(C=C1)C=C2,1.5204,78.04,-0.2168,-0.0162,0.2006,1029.8775,0.159447,31.245,-1898.8240362391,-1910.9029569801,-1921.571864998,-1769.546514586
c1c2c(ocn2)oc1N,2.1089,66.0,-0.2136,0.0016,0.2152,1032.2947,0.091472,25.767,-1398.1189174141,-1405.414337048,-1412.525269036,-1307.74758127
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OCC1C2C1C1CC2C1,1.2959,82.59,-0.248,0.0765,0.3245,1281.6008,0.184978,31.362,-2008.1423791291,-2021.9513421831,-2033.806242211,-1865.79761006
CC1(CC#C)CNC1=O,3.7313,77.89,-0.2419,0.0332,0.2751,1168.3744,0.145575,34.763,-1795.4958942631,-1805.5278806461,-1815.603792659,-1674.2159748151
CC1OC(C)C1C#N,3.0166,68.45,-0.2657,0.0195,0.2851,930.5686,0.14128,30.01,-1656.4122894671,-1666.296811235,-1675.780354752,-1543.394781022
c1cncc(c1O)O,2.4716,62.71,-0.2298,-0.0073,0.2225,817.6815,0.097533,25.11,-1387.965194285,-1395.4400814931,-1402.551013481,-1299.7524891011
C(CO)COCCC=O,3.7088,78.42,-0.2539,-0.0255,0.2284,2750.189,0.178744,37.349,-1929.9227547701,-1941.470175388,-1953.3250754161,-1791.2420107521
OC1C(O)C1C(=O)C=O,1.154,65.57,-0.2578,-0.1024,0.1554,1156.9625,0.109887,31.291,-1505.2309386601,-1513.141944623,-1521.438868621,-1403.1163990901
NC(C#N)C1(O)CC1,3.8609,64.87,-0.2717,0.0249,0.2966,939.9197,0.130109,31.008,-1529.804818609,-1538.728624098,-1547.61917161,-1423.088755542
OCCCC1COC=N1,2.4535,76.32,-0.2478,0.0221,0.2699,1813.7491,0.171393,33.194,-1880.5365414521,-1892.3757537551,-1903.637657778,-1746.494343962
CC1C2CC3(CC3)CC12,0.1606,88.56,-0.2495,0.0852,0.3347,1154.9406,0.207349,34.267,-2209.706427546,-2224.7886063611,-2237.829498399,-2054.581182674
CC1(C)OC2CC12CO,1.1962,77.9,-0.2331,0.0669,0.3,1133.5594,0.180276,36.571,-1963.2717205751,-1975.930459632,-1987.78535966,-1821.735183098
Cc1c(nc([nH]1)O)C=O,5.9843,72.71,-0.2211,-0.0317,0.1894,1218.3228,0.112761,30.45,-1553.744286959,-1561.810287645,-1570.1072116431,-1451.1591156391
Cc1ccncc1OC,2.2105,82.89,-0.2261,-0.0136,0.2124,1188.8342,0.148791,31.203,-1837.480011417,-1848.2003751731,-1858.276287186,-1715.386212796
COC1C2C1C1CCC21,1.0557,82.07,-0.2297,0.0827,0.3124,1252.1482,0.18288,32.209,-1992.871947614,-2006.4004141451,-2018.255314173,-1850.780692181
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CN1CC1C1CCO1,1.6442,72.41,-0.2233,0.072,0.2953,1094.68,0.165385,29.689,-1739.132408374,-1750.886279453,-1761.55581498,-1612.895167826
COC1COC1(C)C=O,1.6968,72.3,-0.2466,-0.0345,0.2121,1159.91,0.155548,34.739,-1797.6426025521,-1808.243112089,-1818.912020107,-1670.770950405
CC(CC1CCC1)C#N,4.2336,87.11,-0.2991,0.0388,0.3379,1667.6128,0.194282,35.738,-2111.3556869581,-2124.7887721211,-2137.236668154,-1964.2318093451
Cc1cc([nH]c1O)C#C,1.913,86.63,-0.1796,0.0101,0.1897,1317.0297,0.122794,34.001,-1683.934834207,-1692.3290221,-1701.2189421031,-1575.846408957
ON=C1C2CC1C2C#C,1.2117,79.4,-0.2391,0.0306,0.2697,1120.695,0.122965,31.235,-1587.600907545,-1596.7424586571,-1605.631751151,-1478.587534029
CC(CCO)C(C)(C)O,0.1585,85.18,-0.2605,0.0671,0.3276,1639.5354,0.225261,43.937,-2238.9747023241,-2253.72367386,-2267.9505579081,-2072.499702169
CC12C3COC(C13)C2O,2.1945,73.87,-0.2482,0.0874,0.3356,975.5191,0.160577,30.723,-1847.6054966411,-1859.69822258,-1870.367130598,-1717.953979624
OC1C2CC(C=O)C12,4.3555,65.01,-0.2312,-0.0163,0.2149,914.7092,0.13001,27.828,-1566.3798081831,-1575.8966096771,-1584.78652968,-1459.5169080101
C1CC2(O1)C1C3OC1C23,2.6229,71.19,-0.2263,0.0769,0.3032,1045.1493,0.135959,27.081,-1661.0696612651,-1671.888543934,-1681.3714599421,-1544.767143205
c1cnnc(n1)N,2.408,55.4,-0.2271,-0.0603,0.1667,592.6353,0.081051,20.548,-1103.86363208,-1110.172607566,-1116.098175053,-1030.249296272
CC1(C)C2CNC(=O)C12,3.8621,79.4,-0.2353,0.0318,0.2671,1120.0374,0.171809,33.656,-1953.565411363,-1965.8834130331,-1977.144689547,-1817.9362436121
COC(=O)C(O)C(C)=O,4.2819,66.43,-0.2661,-0.0424,0.2237,1268.9428,0.131969,34.901,-1663.6895113401,-1672.342232941,-1681.825148949,-1549.8681638661
C1CC(=CCOC1)C=O,2.5454,80.76,-0.25,-0.0558,0.1942,1299.316,0.16012,31.217,-1873.258064561,-1884.9152992541,-1895.584207272,-1744.761791613
CC1CCN(C=O)C1C,4.3223,83.55,-0.2348,0.0308,0.2656,1329.4436,0.194966,35.298,-2083.131587156,-2096.7598276181,-2109.207723651,-1935.038208138
CN1CC1(CN)C#N,4.5923,69.79,-0.2478,0.0224,0.2702,956.4035,0.141929,31.397,-1583.941902566,-1593.5873434051,-1603.070886922,-1470.531573487
CCCC(CC)C(C)=O,2.5596,90.12,-0.2373,-0.0071,0.2301,1717.195,0.225816,41.694,-2312.8475718401,-2327.6398414971,-2341.866725545,-2147.3816061571
OC12CC1C1(OC21)C#N,4.8277,67.1,-0.2583,-0.0138,0.2446,1062.2291,0.099286,29.022,-1449.0582155071,-1456.810461693,-1464.514389686,-1352.603807117
NC12CC(OC1=O)C2O,3.1469,63.82,-0.2432,0.0011,0.2442,919.3611,0.125215,30.144,-1579.2807657141,-1588.638179922,-1597.528099925,-1469.338051369
COC1CC2CC1C=C2,1.0953,82.36,-0.2274,0.025,0.2524,1109.9373,0.184943,31.236,-2037.2857796161,-2051.0721523461,-2062.926424865,-1894.8437466521
CC(C1CO1)C1CCC1,1.8116,85.5,-0.2597,0.0858,0.3455,1466.0107,0.205314,35.603,-2145.470213743,-2159.9424538101,-2172.983345848,-1991.322627893
NC(=O)C(O)C#CC=O,1.8107,70.53,-0.2751,-0.0735,0.2016,1571.2504,0.098291,32.615,-1450.5686296701,-1457.023187244,-1464.727115237,-1356.445417215
CC1OC2CN(C)C12C,2.1926,82.59,-0.2064,0.0723,0.2787,1119.3085,0.192544,35.928,-2026.633814341,-2040.275232492,-2052.722501016,-1878.062273465
OCC1(CO1)C1CCO1,2.7024,70.66,-0.2505,0.0683,0.3188,1221.3395,0.158776,32.322,-1779.8822153251,-1791.267738621,-1801.9366466391,-1651.461870966
ON=C1CN2C(C#C)C12,0.8738,76.1,-0.2329,-0.0066,0.2263,1131.1817,0.110867,30.869,-1479.819961705,-1488.0491147311,-1496.346038729,-1377.271185907
CCN1C=CC(=O)C1=N,4.4249,78.89,-0.2239,-0.0789,0.145,1188.7529,0.136798,31.015,-1717.204106369,-1726.9894817151,-1736.472397723,-1601.8830123851
C(CNCC#N)C(=O)N,4.6794,74.45,-0.2487,0.021,0.2697,2145.3247,0.146734,35.311,-1724.355826442,-1733.797954365,-1743.873866378,-1604.514785131
CC(=O)C(=N[O-])C(N)=[NH2+],4.8695,75.01,-0.1969,-0.0515,0.1454,1191.6699,0.121493,33.89,-1529.661746557,-1538.0653470851,-1546.9552670881,-1420.672218383
CC(O)C(=N)OCC#C,3.7944,75.2,-0.2552,0.0093,0.2644,1465.9156,0.144432,36.177,-1728.3712565331,-1738.059995493,-1748.135279997,-1607.625347244
OC1(COC1=N)C#N,3.0663,56.17,-0.2958,-0.028,0.2678,811.8612,0.083088,26.15,-1233.0074943161,-1239.029698189,-1245.547634172,-1152.106524
CC1=C(OC=C1)C1CN1,1.8026,80.99,-0.2058,0.0128,0.2186,1203.9533,0.148828,30.807,-1805.3371179101,-1816.122742602,-1826.198654615,-1683.4867927811
C#CC1CN1C1COC1,2.4343,78.76,-0.2384,0.0257,0.2641,1273.2786,0.146344,31.907,-1739.5766847461,-1750.0968731311,-1760.172157635,-1618.321865658
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CC1OC(=O)C1C1CC1,4.2192,75.44,-0.2614,0.013,0.2745,1253.6522,0.158853,32.354,-1874.1102217831,-1885.486959953,-1896.155867971,-1746.0481850631
CC(CC#C)N1CC1,1.8279,77.58,-0.2264,0.0609,0.2873,1131.8658,0.163348,33.169,-1784.3092913201,-1795.5762154151,-1806.245750942,-1658.6098259851
COC1OCC2NC12,2.5829,64.86,-0.241,0.0736,0.3145,920.5365,0.143036,27.251,-1576.5009008441,-1586.953945766,-1596.437489283,-1462.57287684
CC1C2NC1(C=C2)C#N,4.5176,77.15,-0.2412,-0.0184,0.2228,1017.8136,0.137263,30.035,-1718.514345161,-1728.852555936,-1738.334844435,-1602.234417425
CC1CC2OC(=O)C2N1,3.3552,70.37,-0.2276,0.0064,0.2339,997.3039,0.149548,29.842,-1770.3685513761,-1781.5118561981,-1791.5877682111,-1647.463383618
CC1NC1(C#C)C1CC1,1.8448,85.83,-0.2392,0.0437,0.2829,1257.8159,0.169111,35.97,-1932.065070496,-1943.9099303801,-1955.171834403,-1797.476940176
CC(C)(O)C1NC1CO,3.1236,78.43,-0.2476,0.0635,0.3112,1386.8535,0.191978,39.533,-1979.485925626,-1992.417003589,-2004.864899622,-1831.949147091
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CCC1C2C3C2C(=O)N13,4.0163,74.71,-0.2423,0.0017,0.244,1038.4265,0.147715,30.01,-1772.8741948131,-1783.9660438971,-1794.04195591,-1650.4647591651
COCCC1(CC1)C=O,2.7418,81.04,-0.2475,-0.0184,0.2291,1598.5456,0.180088,36.075,-1981.0528155991,-1993.321871567,-2005.176144086,-1840.7807087571
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OCC12CCCC1N2,2.3194,70.22,-0.2434,0.0704,0.3138,970.9224,0.167919,29.238,-1769.833913708,-1781.983115457,-1792.652650984,-1642.7545560821
CC(OCC#N)C(N)=O,4.7921,69.15,-0.252,0.0004,0.2524,1339.8033,0.134185,34.745,-1661.4292239221,-1670.314123853,-1679.797039861,-1547.2138007961
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CC1C2CC1(O)C21CN1,1.6721,79.9,-0.2346,0.0747,0.3094,1105.3159,0.170813,33.754,-1874.9190808841,-1887.3537992281,-1898.615703251,-1739.0608723481
CC1CCC2(CC2)CO1,1.1726,86.28,-0.2419,0.0866,0.3285,1300.1445,0.207102,34.789,-2168.5393271101,-2183.5399297551,-2196.580821793,-2013.1492734401
OC12C3C4C3N(C14)C2=N,3.8513,68.81,-0.2347,0.003,0.2377,849.3757,0.113425,26.831,-1496.455225295,-1505.671449978,-1513.968373976,-1392.5485200211
CC1C2C3N4CCC13C24,1.6803,82.3,-0.2145,0.0811,0.2957,1008.8701,0.173098,29.215,-1913.363419769,-1926.7663845,-1938.028288523,-1776.77918332
N#CC1C2C=CC1C=C2,4.1368,75.96,-0.2421,-0.0299,0.2122,942.9868,0.126895,27.201,-1727.547337216,-1737.6144641031,-1746.504384106,-1617.618428069
CC#CC1=COC(=N)N1,4.0173,84.16,-0.1919,-0.014,0.1779,1605.8328,0.111906,31.433,-1567.6298061111,-1575.2973385821,-1583.59426258,-1467.3664180911
Cc1cc([nH]c1O)NC,0.3666,80.97,-0.1655,0.0604,0.2259,1399.2201,0.158506,36.153,-1830.6320057,-1841.1139160361,-1851.782824054,-1703.3976533511
C1C2CC11C=CCC1C2,0.1309,86.92,-0.2313,0.0198,0.2511,991.0836,0.186984,29.065,-2086.3406681821,-2100.8649914961,-2112.719891524,-1943.0853835541
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CC1C2CN2CC1(C)O,1.7939,80.3,-0.2316,0.0728,0.3045,1099.5326,0.194533,35.758,-2040.3555536441,-2054.3546519251,-2066.801920449,-1891.2230197221
CC1CCCCO1,1.2016,67.56,-0.2416,0.0898,0.3314,800.6113,0.173543,27.113,-1752.5272154881,-1765.0604527451,-1775.730615781,-1627.261986381
CC1=CC2OC1OC2=O,4.0324,65.17,-0.2549,-0.0295,0.2254,963.9047,0.11335,27.038,-1577.4377717811,-1586.385422612,-1594.681719101,-1474.141005255
CC(CC(N)C#N)C#N,4.081,77.0,-0.2828,0.0142,0.2969,1463.8707,0.147352,35.4,-1771.5055976841,-1781.1943366441,-1791.270248657,-1650.6197538881
Cc1coc(c1OC)C,1.2987,79.62,-0.2039,0.0278,0.2317,1222.8163,0.157349,34.625,-1878.4607416801,-1889.184242981,-1899.8531509991,-1750.928322556
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CCOC(=NC)C#CC,1.5859,90.87,-0.2386,-0.0114,0.2272,1802.9718,0.167243,38.024,-1917.783593165,-1928.416105661,-1939.678009684,-1785.836648226
C1OC23CC4C(C2)N4C13,1.0156,72.94,-0.2329,0.0625,0.2954,852.38,0.151611,25.996,-1754.1242258931,-1766.4372074911,-1776.512491995,-1629.9326646851
CC1NC1(CC#N)C=O,4.9263,74.48,-0.2762,-0.0513,0.2249,1256.1292,0.134236,33.06,-1691.800032013,-1701.0106091151,-1710.493525123,-1577.226928757
OCCC1C(O)C2CN12,1.1967,74.71,-0.2316,0.0624,0.294,1373.4146,0.170379,34.441,-1835.7700493921,-1847.6757776491,-1858.937054163,-1701.060809835
CC1C2OC3C2C13C#C,1.2895,79.42,-0.2275,0.0322,0.2597,1039.2896,0.134507,31.016,-1726.5037897491,-1736.685123274,-1746.168039282,-1610.737164375
CC(O)C1CC(C)(C)C1,1.461,89.34,-0.2543,0.0741,0.3284,1579.4426,0.226625,41.063,-2291.4150019451,-2306.88623634,-2321.113120388,-2124.272959723
CCC1=C(C)C(=N)OC1,3.5255,86.03,-0.2341,-0.0168,0.2173,1325.958,0.170721,34.391,-1954.6892799821,-1966.5021369071,-1977.76404093,-1820.3810186761
CN1N=NNC(=N)C1=O,2.6383,70.39,-0.2476,-0.0511,0.1965,1022.5006,0.101522,28.634,-1338.115879325,-1345.544330867,-1353.24825886,-1241.476983289
CCC1C(C)C(O)C1O,1.2349,81.09,-0.2446,0.0486,0.2933,1306.6417,0.204522,38.921,-2107.4626211221,-2121.3625729811,-2134.403465019,-1953.2729921691
CC1=CCC2C3CC3C12,0.3302,86.84,-0.2255,0.0337,0.2591,1059.9268,0.184562,31.355,-2082.5818892721,-2096.4360329741,-2108.290933002,-1940.153661506
CCC1CC11OCC=C1,1.2922,87.26,-0.207,0.0176,0.2246,1381.5323,0.181928,33.946,-2034.28377656,-2047.3114909091,-2059.166390937,-1893.049698421
CCCN=C(C=O)NC,0.5865,86.98,-0.2209,-0.0669,0.154,1736.5063,0.179997,38.166,-1947.54948258,-1959.18977453,-1971.044674558,-1808.155260829
CC1C2C=CCC12C,0.217,79.56,-0.2211,0.0241,0.2452,891.3397,0.177424,31.064,-1944.819190921,-1957.648612426,-1968.911143958,-1811.3442615671
OC12CCC1CC21CO1,1.8766,74.96,-0.2408,0.0659,0.3067,1032.8875,0.158928,31.631,-1832.5572033121,-1844.4522639161,-1855.121171934,-1703.4127135671
COc1ccoc1C#N,6.46,74.23,-0.2299,-0.0354,0.1945,1167.3868,0.101397,28.348,-1516.3209052171,-1523.7788496821,-1531.482777675,-1420.684141054
NC1=NC(=N)N=NO1,2.3363,54.63,-0.2599,-0.0178,0.2421,1184.2259,0.066608,31.067,-1130.459973536,-1133.539160199,-1139.464727686,-1061.08006846
c1coc2c1c(n[nH]2)O,1.2022,64.89,-0.2091,0.0172,0.2263,976.7081,0.091885,26.149,-1397.874188904,-1405.120035327,-1412.230339806,-1307.522933048
OCC12CC1C(O)C2=O,2.3714,69.21,-0.2373,-0.0259,0.2114,1153.4489,0.134774,32.376,-1670.7339273741,-1680.277084246,-1689.760000254,-1555.6738771341
CC12OC1C1CC2C1=O,1.0338,71.32,-0.2485,-0.0074,0.2411,952.8246,0.136177,28.94,-1722.8742776931,-1733.4440392891,-1742.926955297,-1606.4732407201
CCC(C)([NH3+])CC([O-])=O,6.3316,78.31,-0.2448,0.0308,0.2756,1373.0342,0.193081,38.565,-2031.2070999331,-2044.3201555061,-2056.768051539,-1883.3333490651
CN1CC1(CC#C)C=O,3.0728,78.6,-0.2416,-0.0259,0.2157,1184.5416,0.143922,35.179,-1764.3727028811,-1774.2873450811,-1784.363257094,-1643.217657724
c1cnc(cc1C#N)O,3.4085,74.99,-0.2603,-0.0723,0.188,1164.6574,0.092016,26.29,-1493.1940610221,-1500.397236833,-1507.507541312,-1403.228723201
CC(O)C1CCC11CO1,2.0158,78.59,-0.2524,0.0645,0.317,1258.1971,0.180906,35.665,-1967.9780380751,-1980.7001555411,-1992.555055569,-1826.586455177
CC1CC2(O)CN1C2,0.6886,70.47,-0.2257,0.0683,0.294,887.0205,0.167128,29.412,-1756.21571339,-1768.593328415,-1779.262863942,-1628.3965226531
c1nc2c(o1)CCC=C2,2.0973,76.62,-0.2055,-0.0172,0.1883,1020.0242,0.127945,26.156,-1708.2922235511,-1718.3725281271,-1727.261820621,-1598.2183598251
COCCC(O)CO,2.0855,68.81,-0.2549,0.0601,0.315,1658.6386,0.174851,34.864,-1773.9309199691,-1785.4180997231,-1796.680631255,-1642.2211734321
CC12NC1C1OC21,3.4609,56.56,-0.2172,0.0596,0.2769,612.3895,0.112643,23.345,-1309.675288918,-1318.381976293,-1326.087159304,-1216.824037206
CC1C2NC1(C#N)C2=O,4.3208,72.63,-0.2726,-0.0263,0.2463,1056.3552,0.112529,29.424,-1536.959048718,-1545.3086834721,-1553.604979961,-1434.243355526
C1C(=O)COC(=N1)C=O,1.3197,65.61,-0.255,-0.0761,0.1789,1222.342,0.099612,28.049,-1465.4418479881,-1472.775545671,-1480.478846155,-1370.375489506
O=C1C2OC2C2CCN12,4.0213,68.35,-0.2439,-0.0034,0.2405,917.0212,0.126626,26.246,-1619.5693535501,-1629.5762395731,-1638.466159576,-1509.386303258
Cc1cncc(=O)nc1,4.0876,78.24,-0.2445,-0.0789,0.1656,1083.9647,0.112958,28.585,-1583.7442372311,-1592.2030585511,-1600.499982549,-1480.9708132111
CC#CC1CC1CC#N,4.1883,86.87,-0.2444,0.0282,0.2726,1676.7766,0.146187,34.256,-1842.4492551881,-1852.2333755161,-1862.309287529,-1722.8786702561
CC1C2CC1C(C)C2,0.0491,81.4,-0.2787,0.0943,0.3731,969.1211,0.202496,31.171,-2065.058072938,-2079.8026519111,-2092.251175453,-1918.076012359
C1OC2C3OCC12CO3,2.6377,66.21,-0.2548,0.052,0.3068,856.8353,0.138947,25.918,-1643.3055089841,-1654.512192215,-1663.995108223,-1525.9374806421
CC12CC1CC2C#C,0.8847,77.82,-0.2497,0.0498,0.2996,938.6184,0.152797,30.815,-1779.437311444,-1790.4457018311,-1800.521613844,-1659.5761898451
O=CCC(C#N)N1CC1,1.7961,74.33,-0.2621,-0.0323,0.2298,1303.7018,0.134072,32.178,-1678.675053769,-1688.001092527,-1697.484008535,-1564.1465036521
N#CC1CC2CNC2=N1,5.78,75.08,-0.2505,-0.0023,0.2482,1171.3533,0.127103,27.883,-1622.054916699,-1631.7216928441,-1640.610985338,-1512.212603794
CC1C2C1C1C(C)CC21,0.1502,88.91,-0.2274,0.0824,0.3098,1204.3088,0.206581,34.54,-2184.8369908581,-2199.9191696731,-2212.960061711,-2029.52098325
COC(C)CC(=O)OC,1.4568,76.48,-0.2516,0.0125,0.2641,1499.8787,0.179104,37.879,-1953.3539408301,-1965.0877316211,-1976.94200414,-1813.6233742551
COc1cc(=O)cco1,5.8202,72.55,-0.2274,-0.0259,0.2015,1210.6302,0.112818,28.797,-1585.7917990981,-1594.138923816,-1602.435847814,-1483.555522782
C1NC11C2C3C=CC1N23,2.4071,75.68,-0.2167,-0.0043,0.2124,916.6915,0.138513,26.981,-1689.529704451,-1700.5908055941,-1710.073721602,-1572.448447722
CC1=C(N)C(=N)ON=N1,4.4706,76.87,-0.2278,-0.065,0.1628,1073.3041,0.11101,32.01,-1453.974121013,-1461.758370158,-1470.055294156,-1351.213874682
C#CC1=CC2C3OC2C13,1.3792,80.41,-0.2246,-0.0405,0.1842,1091.8446,0.112113,27.648,-1593.5409077391,-1602.6071577711,-1610.904081769,-1490.5315403351
OC1CCOCC1C#C,0.307,76.48,-0.2543,0.0428,0.2971,1108.7434,0.15956,33.379,-1843.82851997,-1855.344565138,-1866.012845647,-1714.923111154
OC1CC2CCC3C1C23,1.3602,79.87,-0.2503,0.0693,0.3196,970.8146,0.186575,30.45,-2043.310493525,-2057.4068557011,-2069.261755729,-1900.4561871481
CN(C)C(C#C)CC#N,4.2149,82.11,-0.2312,0.0217,0.2529,1321.3967,0.15669,36.923,-1841.581410241,-1851.9679392091,-1862.636847227,-1714.3640006351
C#CC1=CC2OC2C1,1.7049,72.32,-0.2333,-0.0354,0.1979,930.7946,0.106933,25.897,-1485.6564229141,-1493.9194614261,-1501.624016928,-1391.523797824
OC12C3C4C1CCC2N34,2.3232,72.81,-0.2185,0.0588,0.2772,869.7913,0.149501,28.36,-1765.7845981311,-1777.3765718881,-1787.452483901,-1642.602071395
Cc1c(c(c[nH]1)O)C=O,5.5174,76.74,-0.1998,-0.0357,0.1641,1142.8283,0.124735,30.991,-1665.6234940781,-1674.559849747,-1683.4497697501,-1556.893127121
CCc1cc(oc1)C,0.6264,75.53,-0.2074,0.0274,0.2348,1158.6506,0.153656,30.201,-1791.558902797,-1802.3382523991,-1812.414791921,-1672.2179861591
CC1CC(C)C(C=O)=C1,3.3972,88.29,-0.246,-0.0532,0.1927,1373.4453,0.18194,34.893,-2064.0578235921,-2076.8608897191,-2088.715162238,-1922.8538658851
O=C1C=CC2(CO2)C1=O,4.8269,67.31,-0.2409,-0.1028,0.1381,1009.5511,0.088526,26.777,-1439.1812238471,-1446.18861685,-1453.299548838,-1349.6074516421
CCCC1=CCCOC1,1.194,89.44,-0.2329,0.0266,0.2595,1674.9036,0.206419,35.536,-2173.865623502,-2188.3077431371,-2201.348635175,-2019.9263706401
CC12CC1C1(C)NC21C,1.8512,86.65,-0.1941,0.0773,0.2714,1129.5234,0.192502,36.794,-2062.2317724021,-2075.9290388541,-2088.376307378,-1913.6338761481
CC1(CO)OC(=O)C1O,2.1443,64.48,-0.2688,-0.008,0.2608,1161.1569,0.133251,34.145,-1646.8101467491,-1655.929735046,-1665.412651054,-1531.816612463
N#CC1C2NC2C2NC12,6.1992,71.89,-0.2429,0.0436,0.2865,972.8652,0.127209,27.399,-1600.232036206,-1610.104007794,-1618.993927797,-1490.094166562
CC1(C)NC1C1(O)CC1,2.6286,83.41,-0.2248,0.0674,0.2923,1292.9199,0.192555,37.75,-2032.266962634,-2045.7571511161,-2058.205047149,-1883.939522759
N=C1OCC2NC2C=C1,4.733,78.21,-0.2353,-0.0329,0.2023,1024.4962,0.13882,28.602,-1676.7994293681,-1687.341580568,-1696.824496576,-1560.331876441
CCOC(COC)C#C,1.5361,81.77,-0.2467,0.0379,0.2846,1467.9105,0.178416,38.611,-1950.4661444121,-1962.1622846631,-1974.017184691,-1810.8874350151
CC1(O)CC1(O)C#N,3.7144,62.88,-0.2667,0.0155,0.2822,892.4291,0.115998,31.585,-1470.45438988,-1478.426264216,-1486.723815723,-1370.131388505
CC1OC(C#C)C(C)=C1,1.7982,84.04,-0.2385,0.0138,0.2523,1217.9449,0.156697,35.097,-1899.423307334,-1910.358279168,-1921.027187186,-1771.836294927
CC1(C)C2COC2C1=O,3.6909,75.29,-0.2295,-0.0323,0.1973,1052.4401,0.157881,32.797,-1849.6712562691,-1861.05364202,-1871.722550038,-1721.117252493
Cc1ccc(oc1=O)C,4.1273,81.7,-0.2226,-0.0466,0.176,1202.5813,0.135392,31.499,-1788.4571258101,-1798.2318335031,-1807.714749511,-1673.0676333451
CC1CC2(CC2)C1=O,2.7552,73.81,-0.2321,-0.0165,0.2156,978.6508,0.152951,30.006,-1765.522926878,-1776.4422109871,-1786.518750509,-1645.9266140771
OC1CCC2CC3C1N23,2.1477,77.32,-0.2253,0.0682,0.2934,1011.343,0.174182,30.326,-1903.6640131561,-1916.7977765261,-1928.059680549,-1767.2184561961
CCC1OCC1(C)C=O,3.1727,79.58,-0.2518,-0.0278,0.224,1334.2939,0.179877,36.074,-1985.4918142651,-1997.81922857,-2009.674128598,-1844.980626494
CN=c1[nH]cc(o1)CO,2.1948,74.73,-0.1911,0.0199,0.2111,1342.6605,0.135007,33.124,-1645.591524271,-1654.699817406,-1664.182105905,-1531.218596386
C(C#CC#CC(=O)N)O,5.5297,90.39,-0.2509,-0.0515,0.1994,2430.6741,0.098371,33.852,-1480.385347314,-1486.2833044051,-1493.987232398,-1387.839692485
CC#CC1OCC(=O)O1,3.5822,69.89,-0.2738,0.001,0.2747,1385.7062,0.111211,29.86,-1564.9628928611,-1572.796087708,-1581.093011706,-1464.339942184
CC#CC1OC(=N)C1O,3.4754,76.19,-0.264,0.0078,0.2718,1389.6913,0.122302,32.734,-1603.397191602,-1611.686585492,-1620.5765054951,-1496.1420983041
C#Cc1nc(c(o1)N)O,1.7174,77.78,-0.1894,-0.0297,0.1597,1201.9737,0.088221,30.855,-1383.855010335,-1390.119432682,-1397.23036467,-1294.472000866
CN1CC1C1CC1(C)O,1.5391,84.31,-0.2176,0.0749,0.2924,1444.741,0.191843,37.875,-2019.921978077,-2033.1699480851,-2045.617844118,-1872.3055058991
CC1OCC2(NC12)C#C,2.3253,80.13,-0.2368,0.029,0.2659,1190.5749,0.147194,32.449,-1768.6548242971,-1779.377698089,-1789.453610102,-1646.298099405
CCCc1cc(no1)C,2.9267,83.6,-0.2457,0.0014,0.2472,1696.1323,0.170289,34.029,-1939.0348129591,-1950.8514349381,-1962.113338961,-1804.8984891191
OCC1(CC(=N)O1)C#C,1.2571,73.19,-0.2708,0.0081,0.2788,1162.9189,0.122166,32.837,-1597.6523467071,-1606.339581303,-1615.229501306,-1489.0343038611
OCCC(O)COC=O,4.6603,70.21,-0.2718,0.0128,0.2847,1931.565,0.156348,36.197,-1764.9537762151,-1775.2392762341,-1785.9081842521,-1637.9610148311
CC12CC1(CO)CCC2,1.3503,85.73,-0.2531,0.0762,0.3293,1234.8299,0.206384,36.407,-2167.8258493771,-2182.414178609,-2195.455070647,-2012.9095650021
CC1OC2CC2C(C)O1,1.5992,78.72,-0.2455,0.0852,0.3308,1164.9105,0.182461,33.815,-1987.3134728921,-2000.5614429001,-2012.416342928,-1845.0534175381
CC1(C)C2C3OC1OC23,1.7938,71.97,-0.2377,0.0878,0.3255,915.3856,0.160157,30.266,-1857.3055307631,-1869.5758417491,-1880.2447497671,-1727.3816748401
COc1c([nH]c(=O)[nH]1)O,4.3212,64.42,-0.1801,0.0466,0.2268,1190.4494,0.11184,32.294,-1483.1815274181,-1490.830234619,-1499.1271586171,-1380.854889806
CC12CC1(CC=C2)C=O,2.7197,81.99,-0.2393,-0.0243,0.215,1063.1654,0.158803,32.33,-1925.8508488691,-1937.5570292641,-1948.225937282,-1796.8506861941
CC12CC(C1)CC2=NO,0.9797,82.71,-0.2347,0.0243,0.259,1133.0664,0.171515,33.068,-1901.6396691221,-1914.2293821891,-1925.491286212,-1765.7124345961
Cc1cc[nH]c1,1.6978,55.32,-0.1982,0.0533,0.2515,528.9258,0.109903,20.948,-1302.514783719,-1310.502973289,-1317.615787804,-1218.792532939
CC1C(C)C1OC(N)=O,2.3452,75.68,-0.2548,0.0559,0.3107,1312.281,0.169335,36.762,-1897.7447207591,-1909.0976135871,-1920.3595176101,-1763.7671566961
CC1C2CC1C(O2)C#C,1.9063,81.49,-0.243,0.0354,0.2784,1185.2165,0.159129,32.164,-1875.859716875,-1887.6631611651,-1898.332069183,-1746.8802619971
CC(COC=O)CC=O,2.3694,74.78,-0.262,-0.0331,0.2288,1910.4821,0.155489,35.112,-1831.4408648011,-1841.756485252,-1852.42539327,-1705.254452482
CC(C)c1cc(co1)O,1.9673,78.88,-0.1984,0.0264,0.2248,1389.2553,0.158152,34.718,-1882.666306998,-1893.6640297321,-1904.3323102411,-1754.7398122221
CC1(C2CO2)C(O)C1O,1.2059,71.34,-0.2326,0.0515,0.2841,1186.6715,0.156617,35.419,-1777.9808630551,-1788.8053933051,-1799.4743013231,-1649.924473916
OCC(CC#C)C#N,3.0625,66.88,-0.2764,0.0197,0.2961,1138.2625,0.116893,31.041,-1509.4132861451,-1517.179965038,-1525.477516545,-1410.293219523
COC1(C)C(O)C1C#C,1.0154,79.07,-0.2306,0.0389,0.2695,1161.7753,0.154954,37.753,-1821.249491132,-1831.674298149,-1842.343206167,-1693.483011151
OC1(CC1NC=O)C#C,4.1917,75.41,-0.2418,0.0167,0.2586,1363.764,0.1215,34.063,-1603.6136822071,-1611.9714745781,-1620.861394581,-1495.676486626
NC(=[NH2+])C[C-](C#N)C#N,8.3465,82.02,-0.1865,-0.05,0.1365,1110.8616,0.112749,33.588,-1522.155483899,-1529.6121733461,-1537.909097344,-1420.377289153
CC1C=CN2C=NC=C12,3.7316,80.74,-0.2161,-0.0146,0.2014,1038.4759,0.139269,27.858,-1768.876334974,-1779.5496355551,-1789.032551563,-1652.349796201
c1c(n2c(n1)CCC2)O,2.9386,74.56,-0.1896,0.0519,0.2414,1062.8423,0.139452,28.629,-1718.66557483,-1729.080969212,-1738.563257711,-1602.187981759
CC1=CCCCC2CC12,0.3724,91.2,-0.2105,0.0258,0.2363,1190.3237,0.208272,34.527,-2215.758751851,-2230.7656295861,-2243.806521624,-2060.7075530411
OCCCOC(=N)C#N,4.1723,73.03,-0.2778,-0.0536,0.2242,2006.0715,0.134461,33.858,-1639.993516482,-1648.814410495,-1658.2973265031,-1526.148323666
CC(N)C(=O)NC(C)=O,4.9416,74.51,-0.2373,-0.0235,0.2138,1525.3061,0.157003,37.133,-1799.923597767,-1810.032140248,-1820.700420757,-1673.186860055
CCc1cc([nH]n1)C#C,1.3186,87.12,-0.2301,-0.018,0.2121,1448.4713,0.136321,32.315,-1741.803714187,-1751.398954306,-1760.881870314,-1627.054280902
Cc1ccoc(=O)c1O,3.5509,72.86,-0.2172,-0.0447,0.1725,1070.4297,0.112775,29.432,-1606.8616687911,-1615.224481234,-1623.521405232,-1504.466632698
N#CC1C2CCOC12,4.3095,64.38,-0.2504,0.0257,0.2761,788.9711,0.1209,25.029,-1526.52859412,-1535.651947471,-1543.949498978,-1425.646482226
COC(C)C1=NNC=C1,1.2551,78.17,-0.2362,0.0255,0.2617,1352.0144,0.159705,33.044,-1822.48066379,-1833.6195760491,-1844.2884840671,-1694.598094644
N=C1N=NNN=C1C#C,2.5602,76.71,-0.2445,-0.0889,0.1556,1029.3011,0.077704,27.256,-1221.573025318,-1227.541890926,-1234.059826909,-1138.781370385
CC1(C)C2C1C1CC2C1,0.021,89.4,-0.2441,0.0926,0.3367,1130.7296,0.208132,33.405,-2189.0770691711,-2204.5414009671,-2217.582293005,-2033.289802304
OC1CC2CC2C11CC1,1.4576,81.73,-0.2494,0.0749,0.3243,1052.4765,0.184121,32.912,-2029.293824992,-2042.9434007601,-2054.798300788,-1886.7030723951
CC1C2C3OC(C23)C1=O,3.55,70.5,-0.2346,-0.0247,0.2099,928.9293,0.136601,28.389,-1723.490491531,-1734.074685834,-1743.557601842,-1607.199896142
C1OC1C1C2C3CC2C13,1.8241,80.43,-0.2587,0.0918,0.3505,1261.0763,0.160116,28.515,-1846.764634581,-1859.142877115,-1869.811785133,-1717.6283024531
CC#CC1=CCC2OC12,1.873,88.46,-0.2201,-0.0228,0.1973,1513.2045,0.135213,30.891,-1770.0083612101,-1779.7454183631,-1789.228334371,-1656.3263207341
O=C1CC23CC(O2)C13,3.5361,63.09,-0.2476,-0.0258,0.2217,752.3976,0.106244,24.124,-1387.96833183,-1396.636741156,-1404.341296658,-1293.0996386831
c1c(c(n[nH]1)N(=O)=O)N,6.3907,66.92,-0.2235,-0.0723,0.1512,1026.7808,0.091128,27.409,-1248.781815558,-1255.75846062,-1262.869392608,-1158.20591148
O=CCC1C2C3CC3N12,2.4341,76.37,-0.227,-0.0279,0.199,1332.9722,0.146636,30.376,-1738.696917128,-1749.650714232,-1759.726626245,-1616.890517629
CC12NC1C(O)CC=C2,1.8618,79.93,-0.2291,0.012,0.2412,1140.8949,0.172121,33.434,-1921.234265156,-1933.7411470351,-1945.003051058,-1785.382959219
CC1OCC(O1)C1CO1,1.5381,71.21,-0.2538,0.0846,0.3384,1198.829,0.158988,31.357,-1798.7018377441,-1810.2229029841,-1820.8911834931,-1670.198662197
OC12CC3C1C2C1CN31,1.1767,74.24,-0.2242,0.0787,0.3029,957.5256,0.149637,28.639,-1764.3061869271,-1776.067588114,-1786.143500127,-1640.630438117
NCC1(NCC1N)C#N,4.7993,76.1,-0.2369,0.0273,0.2642,1161.6124,0.160846,35.245,-1747.679708463,-1758.51239633,-1769.181304348,-1619.202260785
CCCC1(O)CC=CC1,1.3414,86.65,-0.2455,0.0206,0.2661,1480.3566,0.205114,37.203,-2176.9805781781,-2191.3373565891,-2204.378248627,-2022.6560347901
CC1C2CCC3OC2C13,1.6735,79.92,-0.2296,0.0787,0.3083,973.1,0.185682,30.149,-2023.959998492,-2038.1040513521,-2049.95895138,-1880.8854364561
O=C1NC2=CCCC2O1,4.1449,72.21,-0.2278,0.0112,0.2389,1086.956,0.127587,26.976,-1664.9871999521,-1674.940120201,-1683.830040204,-1554.828622511
CC1(C)OC(=N)C1C#C,2.9054,79.56,-0.2636,0.0211,0.2847,1151.9778,0.144696,35.194,-1787.407303253,-1797.527768405,-1807.603052909,-1665.7853914
N=C1CC(CCO1)C=O,1.7608,74.35,-0.2603,-0.0332,0.2271,1279.4789,0.148268,30.762,-1768.715065161,-1779.4555092051,-1789.530793709,-1646.6965676201
CC1N2C=NCC12C#N,3.975,73.97,-0.2629,-0.0256,0.2374,1025.2253,0.12535,29.273,-1625.757847308,-1635.1008288091,-1643.990748812,-1516.061116491
c1c(ncn1C=O)N,3.4107,64.58,-0.207,-0.0449,0.162,977.5432,0.097301,25.527,-1335.430768314,-1342.627041526,-1349.738601023,-1247.303404354
NC(=O)C1C2C3NC3C12,4.5688,71.36,-0.2139,0.0447,0.2586,988.6527,0.136633,30.395,-1648.087755073,-1658.404630542,-1667.886919041,-1531.723113622
CC1C2C3C4C(N24)C13C,1.8509,80.81,-0.2221,0.0797,0.3018,957.7804,0.171484,30.904,-1929.0097291751,-1942.0211282901,-1953.283032313,-1792.7794078021
CC(C)(C1CC1)O,1.4185,66.74,-0.2565,0.0793,0.3358,805.2837,0.169757,31.651,-1733.833722378,-1745.497232161,-1756.167395197,-1609.558074964
CC(O)C1NC1(C)C#N,3.1226,77.55,-0.2668,0.0162,0.2829,1353.972,0.157221,36.566,-1809.1184871441,-1819.610437624,-1830.279345642,-1681.483784053
N#CC12C3C4C3N1C24,4.9509,62.33,-0.2462,-0.0099,0.2363,743.5038,0.084475,21.909,-1265.100814612,-1272.224924289,-1278.743487781,-1183.352707146
c1cnc(c(c1F)N)F,2.3854,64.78,-0.2218,-0.0146,0.2072,1024.1876,0.08961,27.647,-1391.169882748,-1398.226848962,-1405.33778095,-1301.0997509241
CC1(C=O)C2OC2C1O,1.0387,68.18,-0.2544,-0.0312,0.2232,1026.7183,0.133133,32.277,-1663.5909924271,-1673.1812124741,-1682.664128482,-1548.29688133
CC1C(C)C2=CC=CN12,2.1907,87.07,-0.1939,0.0541,0.2479,1162.6876,0.172162,32.496,-1986.177681602,-1998.6563255761,-2009.918229599,-1850.924391742
N#CCOC1=CN=NO1,2.5319,69.0,-0.2633,-0.0831,0.1802,1609.8526,0.075041,29.053,-1281.609948893,-1286.747992585,-1293.265301059,-1200.196931233
OC1CN=COCC1=O,1.8071,65.35,-0.2466,-0.0375,0.2092,981.0202,0.124352,30.013,-1576.3277083601,-1585.476162071,-1594.366082074,-1466.977362511
CC1(CC2(C1)COC2)C,2.0352,85.26,-0.2412,0.0603,0.3015,1345.1286,0.204568,36.095,-2148.6943549851,-2163.2161682631,-2176.257060301,-1994.3045506611
CCC1(CC(=O)N1)CC,4.0257,82.64,-0.2436,0.0383,0.282,1324.2017,0.192674,37.679,-2075.0141307321,-2088.1692294081,-2100.617125441,-1927.7628687921
CC#CCCC#N,4.3643,67.09,-0.2613,0.0264,0.2878,1313.7438,0.111997,27.168,-1425.684760275,-1432.8684833071,-1440.573038809,-1336.4410578041
OCC1=NC(CN1)C=O,2.7858,70.61,-0.2346,-0.0314,0.2032,1319.8363,0.135868,31.445,-1649.0836118561,-1658.609825985,-1668.092741993,-1534.049916994
C1NC1C1OC2CC1C2,1.6451,78.92,-0.2372,0.078,0.3152,1198.5273,0.173616,29.697,-1892.2395843021,-1905.377112726,-1916.639016749,-1756.220733462
CC1(CCCC1)C#N,3.9309,74.2,-0.3067,0.0398,0.3465,924.4715,0.166976,30.45,-1853.6339756041,-1865.4066719531,-1876.07620748,-1727.1871470501
CCC(C#N)C1CCO1,3.7371,78.86,-0.2597,0.0347,0.2944,1316.5562,0.170523,33.978,-1928.104861197,-1939.865007366,-1951.126911389,-1793.9729299201
CCC1(CC1)OC,1.0756,67.36,-0.2455,0.0848,0.3303,826.4594,0.169954,30.512,-1726.543322816,-1738.188634838,-1748.858170365,-1602.4778909171
CN(C1CC1)C(=O)OC,2.2503,78.09,-0.2223,0.0616,0.2839,1435.5626,0.169743,35.42,-1885.404128765,-1896.831067655,-1908.092971678,-1751.498728237
N=C1NC2=C(OCO2)O1,2.3354,61.73,-0.1891,-0.0015,0.1877,1015.2056,0.090914,25.828,-1316.7385302221,-1324.072855414,-1331.183787402,-1225.973118426
Cc1c(cccn1)NC,3.1653,88.36,-0.1989,-0.0046,0.1943,1224.8025,0.161039,32.762,-1905.251610926,-1916.736280644,-1927.404561153,-1776.32110175
N=CN1CC2CN2C1=O,6.1963,71.99,-0.2491,-0.0136,0.2355,1057.239,0.126099,28.204,-1582.30159404,-1591.704188896,-1600.594108899,-1472.711539753
CC(C)c1cnc[nH]1,3.7673,73.43,-0.2144,0.0348,0.2491,1025.3952,0.155468,29.628,-1745.8756200881,-1756.880245421,-1766.956784943,-1625.854483694
CNc1ccc(cn1)F,2.7811,77.46,-0.201,-0.0205,0.1804,1319.7644,0.125269,29.82,-1645.312910275,-1654.528507449,-1663.418427452,-1536.126344275
OCC1CCN1CC=O,3.0518,76.76,-0.2427,-0.0321,0.2106,1341.2556,0.169545,33.933,-1860.908059932,-1872.752292307,-1884.01419633,-1726.5784633201
C1C2C3CC22N=COC132,1.4631,71.55,-0.248,-0.0008,0.2472,805.8861,0.126555,25.015,-1612.0461481491,-1622.592064403,-1631.481356897,-1501.2387264021
Cc1c(=O)cnccn1,1.7353,81.5,-0.2459,-0.0878,0.158,1056.6582,0.112653,28.681,-1578.862217211,-1587.2564051041,-1595.552701593,-1476.398782637
CC(C)(C(=O)C#N)O,3.3339,62.29,-0.281,-0.0901,0.1909,921.2934,0.115012,32.184,-1489.49928803,-1497.069556606,-1505.3671081131,-1390.187203654
C1C2CC3=CCC1C23,0.7104,76.87,-0.2145,0.0035,0.218,736.7762,0.156726,25.033,-1783.604598713,-1795.96213345,-1806.038672972,-1662.155251835
COC12CC3C1CC23O,1.6597,75.77,-0.2482,0.08,0.3282,1052.0702,0.158123,32.394,-1809.6123367271,-1821.225018281,-1831.893926299,-1680.7175955641
CC1(CC1)[NH2+]CC([O-])=O,5.3587,75.16,-0.2447,0.0236,0.2683,1375.4842,0.170521,34.915,-1886.7783734751,-1898.7016719841,-1909.962948498,-1752.114942075
Cc1c([nH]nn1)C#N,0.4,63.89,-0.277,-0.0584,0.2186,869.0668,0.085242,24.306,-1254.250556493,-1260.499918624,-1267.0184821161,-1173.403551951
CN1C(CC#N)C1(C)C,4.431,83.97,-0.2301,0.0337,0.2637,1380.1759,0.179871,37.962,-1985.141036734,-1997.167874228,-2009.022774256,-1844.641144125
CC1CC(O)C1=O,2.2941,57.51,-0.2475,-0.0259,0.2217,759.9654,0.123533,26.779,-1440.3327028621,-1448.9320861981,-1457.230265214,-1342.2549286891
COCC1OCOC1=N,0.9601,70.59,-0.2582,0.0173,0.2755,1411.1936,0.147234,31.456,-1697.0328295641,-1707.402415789,-1717.478327802,-1575.3902099141
CC(=O)C1NCC1=NO,2.9681,73.15,-0.2312,-0.021,0.2103,1257.8364,0.133619,33.344,-1603.2829849641,-1612.4872869761,-1621.970202984,-1488.679761276
COC(COC=N)C#N,6.0128,71.53,-0.2706,0.0069,0.2776,1323.3881,0.133761,33.529,-1629.9816103871,-1638.847057539,-1648.329973547,-1515.881648917
c1ccnc(c1)O,1.0777,58.38,-0.2342,-0.0209,0.2133,627.5405,0.093502,20.211,-1295.911506512,-1303.323015311,-1309.842206312,-1216.087969149
CCOCCNC=O,4.0731,71.13,-0.2477,0.0353,0.283,1593.734,0.16423,32.573,-1739.5616245301,-1750.399959978,-1761.069495505,-1614.869938649
OC(C1CN1)C1CCO1,2.7511,75.15,-0.2402,0.0436,0.2838,1372.6511,0.170992,33.268,-1838.1470534841,-1850.1563207261,-1861.418224749,-1703.587788578
OC1C2C3C2C1(O)C3=O,2.5689,64.47,-0.2438,0.0029,0.2467,902.3955,0.111711,29.437,-1537.7817130171,-1546.3672911551,-1554.664215153,-1434.6788467721
CC12CC1COC(=O)N2,5.0595,72.36,-0.2413,0.048,0.2893,1074.2199,0.149042,30.968,-1775.6352344131,-1786.6392322371,-1796.7151442501,-1652.7551670151
CCOC1C2NC2C1O,2.3607,75.67,-0.2278,0.0711,0.2989,1300.3364,0.170488,33.697,-1838.903201829,-1851.026675709,-1862.288579732,-1703.8387921781
CNCc1ncno1,2.1816,63.1,-0.2352,-0.0246,0.2106,1136.1957,0.119992,25.933,-1420.00894137,-1428.622757413,-1436.92030892,-1319.656447072
CC1(C)OC(CO)C1O,2.9188,74.62,-0.2435,0.0546,0.2981,1258.9437,0.179813,37.984,-1926.1978613461,-1938.417344103,-1950.272244131,-1785.0572820481
c1c[nH]c(c1O)C#N,3.7723,65.26,-0.2216,-0.0183,0.2033,860.2639,0.085876,25.207,-1321.122308096,-1327.53294004,-1334.051503532,-1239.903190717
CCC12OC1C1CC21O,1.1077,74.5,-0.2274,0.06,0.2874,1087.0628,0.157166,33.729,-1812.6306550171,-1824.107167118,-1834.776075136,-1683.754739124
CN1CC(C1)(C=O)C#N,2.8884,74.73,-0.2392,-0.0594,0.1799,1199.8319,0.13425,32.151,-1682.794650354,-1692.1407694001,-1701.623685408,-1568.239744859
CC12CC(OCO1)C2O,2.1598,70.16,-0.2384,0.0799,0.3183,964.901,0.159596,32.059,-1799.3713898471,-1811.162283957,-1821.831191975,-1669.779486185
CC1=CC2NC2CC1,1.1935,77.58,-0.2169,0.0223,0.2392,943.4571,0.167852,28.891,-1826.858166574,-1839.190600951,-1849.860136478,-1699.50144997
CC1CC11CC(C)O1,1.525,75.89,-0.2194,0.0867,0.3061,1089.3495,0.175593,32.232,-1874.9724191491,-1887.373879516,-1898.635783539,-1742.2756009551
CCOC(=N)C(C)C=O,2.4304,78.31,-0.2495,-0.0316,0.2179,1509.2092,0.167962,36.753,-1890.155626913,-1901.2148455291,-1912.476749552,-1757.0139048381
OC1CC(C#C)C1C=O,3.4044,74.8,-0.2428,-0.0305,0.2122,1136.0477,0.133542,33.27,-1707.1495296621,-1716.585382495,-1726.068298503,-1592.5143030151
CCC(=O)N1CC1C#C,3.1409,79.92,-0.2476,0.0064,0.254,1342.8245,0.144659,34.73,-1780.157064267,-1790.035938454,-1800.111850467,-1659.5410493411
Cc1cc(on1)CO,2.1938,64.06,-0.2531,-0.0069,0.2462,1075.3788,0.118444,27.799,-1473.8900016551,-1482.296112219,-1490.593036217,-1373.78035334
[NH3+]CCC1=C([O-])C=NO1,5.9564,71.49,-0.2058,0.0053,0.211,1201.2307,0.137899,30.208,-1633.6042198441,-1643.697702109,-1653.1806181171,-1517.5721581631
N=C1OCC(CC#N)O1,6.2474,66.96,-0.2706,0.0164,0.2871,1229.4073,0.1136,28.402,-1533.4073477781,-1541.7293721361,-1550.025668625,-1431.139068503
CC1C2CCC1N=CO2,2.1993,76.96,-0.2426,0.0269,0.2695,970.1847,0.174602,29.977,-1946.6929327951,-1959.8179110391,-1971.079815062,-1810.1877624801
CC(=O)CCC1(CC1)C,2.5686,86.6,-0.2412,-0.0072,0.234,1739.3162,0.202681,38.868,-2176.038687169,-2189.740346184,-2202.781238222,-2023.320566821
CC(CC#CC#N)C#N,1.2699,84.49,-0.301,-0.0571,0.2439,1859.3592,0.111612,32.37,-1620.2571034141,-1627.6868099741,-1635.983733972,-1519.4735104331
CC#CCc1ccoc1,0.8494,82.08,-0.2219,0.0206,0.2425,1622.8787,0.135487,31.488,-1790.1419874751,-1799.5903904881,-1809.072678987,-1677.0780433641
CC1(OC=N)C2CC1C2,3.4776,81.68,-0.2568,0.0258,0.2826,1196.3791,0.170968,32.622,-1892.361948557,-1904.84749513,-1916.109399153,-1756.917268452
OC12COC1C1(CO1)C2,3.4469,68.39,-0.2427,0.0423,0.285,1055.341,0.134571,30.323,-1641.1230326821,-1651.2893059911,-1660.772221999,-1525.180704788
CCOc1cc[nH]c1C,1.1394,84.41,-0.1743,0.0497,0.2241,1452.1208,0.17038,35.239,-1948.7335920631,-1960.373884013,-1971.635788036,-1814.7133573881
CC1=CC2(C)C3CC2C13,0.2235,88.56,-0.2075,0.0169,0.2244,1125.8574,0.182764,32.779,-2063.7748170331,-2077.395527387,-2089.250427415,-1921.437578072
OC1C2CC1C=CC=C2,1.139,81.77,-0.2074,-0.0308,0.1765,1024.6198,0.162085,30.422,-1908.1488199791,-1920.3990506771,-1931.067331186,-1778.5412285921
CC1CC1OC(N)=O,2.2648,64.93,-0.2592,0.056,0.3151,1046.6674,0.141251,31.247,-1620.632981305,-1630.3028949951,-1639.7858110031,-1508.022098692
Cc1c(oc(n1)C)C,1.4563,72.5,-0.2156,0.0177,0.2333,1016.8696,0.141139,30.221,-1690.680555957,-1700.3975328221,-1709.88044883,-1577.722660867
C1COC(OC1)C#N,5.6296,61.79,-0.288,0.0139,0.3019,942.9625,0.120373,25.678,-1477.834523229,-1486.848690014,-1495.145614012,-1376.74219582
CC1CC2=CC(C)OC12,1.2375,85.29,-0.2256,0.0101,0.2357,1142.8635,0.182282,33.582,-2027.5273871571,-2040.7584144221,-2052.61331445,-1885.6614074551
CC(=O)C1CCCOC1,1.8253,79.25,-0.2385,-0.0155,0.223,1342.886,0.18297,33.751,-2007.8305071561,-2020.7873129881,-2032.641585507,-1866.8982608461
C1C23COC12CCCC3,1.842,80.7,-0.2206,0.0766,0.2971,1024.144,0.185253,30.86,-2022.5681835301,-2036.587362099,-2048.442262127,-1879.659911379
COC12CC1C1C2N1C,1.0061,80.21,-0.202,0.0761,0.2781,1238.28,0.168889,33.855,-1857.525786422,-1869.7923323541,-1881.054236377,-1722.0930289881
CC(O)(CC1CO1)C#N,5.0783,72.53,-0.2931,0.0256,0.3186,1310.8149,0.14517,34.84,-1742.0421676071,-1752.0051280001,-1762.081040013,-1620.8940250491
NC(=O)C1OCC(=N)O1,2.7654,62.49,-0.2519,0.0033,0.2552,1095.3798,0.112967,29.777,-1486.6842826561,-1494.834369548,-1503.131293546,-1384.559075433
Cc1c(occ1OC)C,0.5441,80.11,-0.1972,0.0338,0.231,1317.9595,0.157548,34.644,-1880.728559206,-1891.496613646,-1902.164894155,-1753.0806784261
O=C1OCC=CC2NC12,4.4067,70.34,-0.2487,-0.0228,0.2259,977.9429,0.126592,27.964,-1624.2857111941,-1634.006453113,-1642.896373116,-1514.355547029
CC1(CC1)N(C)CC#N,4.3122,83.41,-0.2321,0.0277,0.2598,1371.3858,0.180893,36.931,-1982.335443995,-1994.737531871,-2006.59180439,-1841.189844625
C1CC11CCCC2OC12,1.767,81.84,-0.2552,0.0843,0.3395,1101.8641,0.18487,31.505,-2032.2418622741,-2046.0721606341,-2057.926433153,-1889.6442070781
O=C1C=C2C3C4C1C2N34,2.2027,72.53,-0.2314,-0.0867,0.1447,837.7149,0.102052,23.974,-1477.3394186281,-1486.176627875,-1493.879928359,-1379.9989675301
OCC1C2C(O)C2C1=O,4.111,68.67,-0.245,-0.0221,0.2229,1086.7741,0.135069,31.93,-1669.5127948601,-1679.2686772831,-1688.751593291,-1554.015370847
CCc1cncoc1=O,2.0593,73.95,-0.2572,-0.0647,0.1925,1132.9285,0.125132,29.232,-1668.0500713811,-1677.2688061001,-1686.1587261031,-1558.935668916
C1OC23COC12COC3,0.653,66.06,-0.2538,0.0363,0.29,875.0681,0.137315,27.208,-1646.0609010031,-1656.888568798,-1666.371484806,-1529.1283639071
OC1C2CC1(C2)C1CN1,2.5452,79.2,-0.2347,0.0727,0.3074,1115.7677,0.172082,32.031,-1873.9395393351,-1886.56815796,-1897.829434474,-1738.609693377
C1CN1C12CC(C1)OC2,2.1389,78.29,-0.2336,0.0844,0.3179,1093.8565,0.172733,30.166,-1889.016698078,-1902.142303831,-1913.404207854,-1752.796416849
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CC1(CC1)C(O)C1CC1,1.4985,85.37,-0.2589,0.0842,0.3431,1325.3429,0.204522,38.013,-2147.513383047,-2161.7402670951,-2174.781159133,-1993.3086938781
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CC12CC1COC=N2,1.9754,68.75,-0.2305,0.0208,0.2513,830.485,0.143563,27.376,-1653.2866671381,-1663.9593402101,-1673.442256218,-1538.969587554
CN1C2C3NC3C1C2=O,2.9024,72.76,-0.2164,0.0042,0.2206,949.7066,0.136884,28.929,-1644.018359208,-1654.5121922151,-1663.995108223,-1527.418401882
OC1C2C3N2CC13C#N,2.2935,69.6,-0.2617,0.0036,0.2653,967.1916,0.113631,27.915,-1527.012403559,-1535.8402001711,-1544.13649666,-1423.66731884
NC1(C=CCC1O)C#N,4.2026,74.21,-0.2668,-0.0182,0.2487,1063.6829,0.136729,32.425,-1697.578762394,-1707.233615868,-1716.716531876,-1582.156011952
O=C1C=CCC2CC1C2,3.8131,81.63,-0.2346,-0.046,0.1887,1030.8245,0.162247,29.292,-1928.1971050201,-1940.538324523,-1951.207232541,-1798.73572323
CCC1=CC(=N)NN=C1,2.278,85.09,-0.2078,-0.048,0.1598,1305.544,0.149734,31.449,-1767.136252517,-1777.8992868851,-1787.974571389,-1644.8259632911
CC1C(CO)C2OC12C,0.7088,78.49,-0.2432,0.0745,0.3177,1261.413,0.180424,36.343,-1966.0591155531,-1978.6099230621,-1990.4648230901,-1824.652472439
Cc1cc(nc(n1)O)F,1.4994,67.04,-0.2587,-0.0347,0.2241,1130.299,0.101345,27.922,-1486.9271286391,-1494.6279190871,-1502.3312195711,-1390.7576093351
CC12CCC11CC(C1)O2,1.4496,81.85,-0.2347,0.0837,0.3184,953.6758,0.184093,31.458,-2002.2839551051,-2016.3840823351,-2028.238982363,-1859.058790909
OC12CC3C(C1)C3C=C2,1.3207,78.02,-0.2255,0.0205,0.246,912.5748,0.162231,29.598,-1923.455647016,-1936.101835893,-1946.770743911,-1793.277022439
c1c(c(c([nH]1)O)O)C#N,4.4361,68.28,-0.1983,-0.0096,0.1886,1131.5944,0.089398,30.649,-1416.1202680971,-1422.309389364,-1429.420321352,-1326.923628801
CCC(=O)N(C)C=O,3.7721,66.98,-0.2557,-0.0283,0.2274,1167.6855,0.140459,31.381,-1638.8043869271,-1648.1887840221,-1657.6723275391,-1526.298298317
CC(C)Nc1c[nH]cn1,2.7292,82.49,-0.1761,0.0407,0.2168,1440.2842,0.172027,34.679,-1903.9250569001,-1915.9104788001,-1927.172382823,-1768.866922339
OCC1(O)C2NC(=O)C12,3.8319,65.57,-0.2373,0.0078,0.2451,1109.0881,0.123446,31.638,-1559.184789989,-1568.181386522,-1577.071306525,-1449.791146019
CC(C)(O)C1CNC1=O,2.5337,75.22,-0.2504,0.026,0.2764,1157.3625,0.169503,36.306,-1894.9203027501,-1906.6791939011,-1917.941097924,-1759.7398039341
CCC(O)CC1CCO1,2.686,82.84,-0.2389,0.0695,0.3084,1757.7064,0.204223,37.524,-2103.3298468481,-2117.207208383,-2130.248100421,-1950.041948328
O=C1OC2CC12C1CO1,4.3207,65.12,-0.2747,-0.0053,0.2694,1021.44,0.111925,27.682,-1538.9212693611,-1547.5727359441,-1555.869659942,-1436.2990750101
CCC(C)(N)C#N,4.6215,64.23,-0.2604,0.0314,0.2918,828.7651,0.147352,30.976,-1574.698694996,-1584.452067383,-1593.9356109,-1463.540495718
CC12C3C4N1C4(CO)C23,2.1647,75.03,-0.2176,0.0616,0.2792,1084.9814,0.146511,31.301,-1725.7445038591,-1736.6468452251,-1746.722757238,-1603.380248859
CC#CC(=O)N1CC1C,3.7284,85.09,-0.2466,-0.0286,0.2181,1543.3056,0.145011,34.621,-1787.563552994,-1797.190168563,-1807.266080576,-1668.2872697831
C1OCC2C3OC2C3O1,1.7687,67.39,-0.249,0.0654,0.3144,943.6749,0.138157,26.458,-1633.875931241,-1644.9006368621,-1654.38355287,-1516.82730498
COC(CC#CC)C#C,0.929,87.61,-0.243,0.0326,0.2756,1753.2569,0.154681,37.96,-1868.7136443831,-1878.5718107731,-1889.240718791,-1743.8788864501
N=C1OC2CC12C=O,2.1106,61.06,-0.2642,-0.0449,0.2194,840.5622,0.094672,24.987,-1335.005944721,-1342.275008977,-1349.386568474,-1247.319719588
c1c2n(cn1)CCCO2,5.2789,74.11,-0.1948,0.037,0.2318,1025.046,0.140395,26.897,-1713.586516984,-1724.402262108,-1733.885178116,-1596.7531263101
CCC1C(O)C1C(C)C,1.3615,89.55,-0.244,0.0591,0.3032,1514.7558,0.226699,41.431,-2285.300554249,-2300.4687017971,-2314.695585845,-2118.791041099
CC(C)(CN1CC1)C#C,1.125,89.0,-0.2362,0.0589,0.295,1413.5295,0.191399,38.833,-2063.585309315,-2076.6814221451,-2089.129318178,-1916.1319894771
NC12C3CN=C1OC23,3.2135,62.1,-0.2083,-0.0562,0.1521,707.6134,0.106709,25.593,-1318.384486329,-1326.793106929,-1334.497662431,-1223.241571749
OC12CC3C1OC23,2.8067,53.18,-0.2301,0.07,0.3,557.7994,0.101368,21.765,-1246.4029289391,-1254.5097177101,-1261.621904716,-1160.027570107
C1CC23CC(C2)OC13,1.6011,71.33,-0.2369,0.0816,0.3185,758.1967,0.156628,25.351,-1723.166696887,-1735.4972487371,-1745.573788259,-1601.5209396921
CC#CC1C(C)C1CO,1.845,88.4,-0.2336,0.047,0.2806,1446.7768,0.180477,38.027,-2016.400397569,-2028.2835355021,-2040.13843553,-1877.0739467901
Cc1ncc(o1)CC=O,2.3878,73.7,-0.2337,-0.0338,0.2,1424.4921,0.122964,30.148,-1658.0538530111,-1666.7762281111,-1675.665520605,-1550.3111852201
c1c(nn(n1)C2CC2)O,1.5431,73.09,-0.2219,0.0,0.2219,1254.4436,0.126043,28.708,-1569.950961902,-1579.367989465,-1588.257281959,-1460.778828609
C1C=CC2C3OC3CC12,1.7057,78.15,-0.2334,0.0272,0.2606,950.1863,0.162569,27.929,-1917.6097731721,-1930.2622371391,-1940.931145157,-1787.8013789051
CC12CC1C(=O)NC=C2,3.2079,78.74,-0.2101,0.0008,0.2109,1079.135,0.149362,31.183,-1830.7575075,-1841.821118679,-1851.897030692,-1707.9784690511
c1cncc2c1con2,3.1158,73.31,-0.239,-0.0796,0.1594,936.0919,0.093114,22.98,-1452.742320846,-1460.687839804,-1467.798771792,-1361.862074903
OC12CCC1C=CC2,1.3064,71.92,-0.236,0.0255,0.2614,817.74,0.154838,28.317,-1763.131490079,-1774.669498062,-1784.746037584,-1642.571323454
CC12OC(=O)C1CC=C2,4.3595,72.62,-0.2655,-0.008,0.2575,1001.8349,0.136547,29.405,-1767.598099141,-1777.957645222,-1787.44056123,-1651.493873925
C1OCC23COCC2C13,0.0177,74.46,-0.2525,0.0942,0.3467,1053.3092,0.162561,28.105,-1857.2848229661,-1869.772879575,-1880.4417875931,-1727.3666146241
CC1(C)NC(=O)NC1=N,1.4705,74.34,-0.2506,0.009,0.2596,1103.5649,0.148011,34.012,-1752.5033701461,-1762.842835939,-1772.918747952,-1630.066324102
CCc1c(c[nH]n1)O,0.5121,66.71,-0.2082,0.0274,0.2357,949.0077,0.131322,29.273,-1552.310428894,-1561.45574506,-1570.346292572,-1445.5918557911
CC#Cc1cc(n[nH]1)C,2.4872,91.82,-0.2181,-0.0082,0.2099,1709.1789,0.136021,32.565,-1750.2738306691,-1759.4869178071,-1768.969833815,-1636.6696013091
COC1(CC2NC12)C#N,2.8325,72.75,-0.2515,0.0158,0.2672,1077.4383,0.135286,31.414,-1655.518089142,-1665.29593438,-1674.778850388,-1539.8123321411
c1c(nncn1)O,1.6498,50.52,-0.2466,-0.0757,0.1709,579.1534,0.069053,18.619,-1035.945822974,-1041.670587581,-1047.003159063,-968.862600838
C#CC12CC3C(CC13)O2,1.7995,78.78,-0.2434,0.0314,0.2748,970.5515,0.136579,28.577,-1738.43838342,-1749.2654237061,-1758.748339714,-1621.9601628401
NC(CNCC#N)C#N,1.8458,74.69,-0.2686,0.0009,0.2695,1847.9866,0.136257,33.97,-1640.776020205,-1649.691668077,-1659.174584085,-1526.489688562
C1OC1C1=COC=C1,1.9337,63.22,-0.2248,0.0129,0.2377,944.0822,0.108259,24.075,-1459.9561643101,-1468.3183492441,-1476.022277237,-1365.899467809
CN1C2C1C1(CN1)C2O,3.6748,76.99,-0.2233,0.0795,0.3028,1136.8162,0.15898,32.784,-1758.942239995,-1770.518526027,-1781.187434045,-1629.698603828
OCC1CCC2CN2C1,1.838,81.7,-0.2139,0.0736,0.2875,1335.461,0.196256,33.818,-2036.2786276711,-2050.36683223,-2062.814728263,-1887.596645211
CC12CC1C1C(C#C)C21,1.0258,86.1,-0.2091,0.0425,0.2516,1145.2873,0.157746,33.468,-1897.105916597,-1908.7587587271,-1919.427039236,-1768.453393908
CC1=CCCC2CCC12,0.2046,91.68,-0.2236,0.0333,0.2569,1205.1832,0.208213,33.702,-2226.9660625911,-2242.1404852291,-2255.181377267,-2071.7084133201
OCC1OCC2CC1C2,2.8586,77.62,-0.2436,0.0734,0.317,1147.9298,0.185026,31.71,-1976.9608294101,-1990.5777747101,-2002.432674738,-1834.719599326
CC12CC1CC2C(N)=O,3.2729,78.9,-0.2324,0.0336,0.266,1164.128,0.170133,35.111,-1934.2983750271,-1946.0767189571,-1957.33862298,-1800.3973670621
CCC1NC11CNC1=O,2.7485,78.15,-0.2481,0.0226,0.2707,1385.4536,0.159226,33.376,-1814.597895732,-1825.6721745641,-1836.341082582,-1686.4931884
CCCCC1(CC1)C,0.121,85.98,-0.261,0.0853,0.3464,1545.8305,0.22244,36.824,-2193.079321573,-2208.1884832751,-2221.822998827,-2034.976546496
CCCCCC1CC1O,1.337,90.69,-0.2516,0.0823,0.3338,2383.4194,0.227443,40.158,-2284.0285935061,-2299.3015350571,-2313.528419105,-2118.0637581681
c1c(ocn1)C(F)(F)F,0.9282,49.1,-0.2757,-0.0302,0.2455,1021.2975,0.063631,24.508,-1181.4312745881,-1186.850442312,-1192.77538229,-1105.300000181
C1COCC=C1C#N,3.4599,69.8,-0.2667,-0.0433,0.2234,985.2667,0.120684,25.828,-1540.559067851,-1549.5186413531,-1557.815565351,-1439.823793063
OCC(O)C1CC(=O)C1,2.404,72.53,-0.2485,-0.0255,0.2229,1554.3216,0.157042,34.806,-1810.1827424081,-1821.126499368,-1831.795407386,-1682.480895854
CN1CC(=O)N(C1=O)C,2.1399,71.33,-0.2511,-0.0052,0.2459,1143.0258,0.136203,31.599,-1697.697989104,-1707.00018252,-1716.483098528,-1582.875137266
c1c(c[nH]c1CO)C=O,5.9566,76.86,-0.218,-0.0271,0.1908,1447.3308,0.12463,30.731,-1651.6651838821,-1660.4672526251,-1669.357172628,-1543.574248596
CC1CC1C1OCC=C1,1.2489,85.47,-0.2293,0.0195,0.2488,1351.5716,0.182568,33.321,-2032.295200539,-2045.3724880991,-2057.227388127,-1891.2380799381
COC1C2CC(=O)OC12,4.1429,67.96,-0.2536,0.0148,0.2684,1033.8701,0.135977,29.562,-1694.1167952411,-1704.2322403211,-1713.7151563291,-1578.3614650291
C1CN1C1COC11CC1,2.4236,79.75,-0.2251,0.0771,0.3022,1211.6667,0.170391,32.166,-1878.68036983,-1891.147718642,-1902.409622665,-1743.60278249
c1c([nH]cn1)NC(=O)N,4.8446,70.57,-0.1975,0.0206,0.2181,1264.5701,0.115534,29.745,-1515.854038521,-1524.191750604,-1532.488047093,-1412.76121242
Cn1ccc(=O)c(n1)O,6.3686,74.75,-0.2148,-0.0308,0.184,1123.0034,0.113751,29.277,-1533.8171111551,-1542.176786053,-1550.473710051,-1431.058119842
CC(C)C(C)C(C)(C)C,0.0872,98.77,-0.2889,0.0749,0.3638,1489.2097,0.272881,46.386,-2597.7297552411,-2616.0210150821,-2632.61988315,-2404.435647935
CC1CC(CO)C1CO,2.4151,81.62,-0.2578,0.0707,0.3285,1416.6846,0.204636,38.556,-2097.052874321,-2110.9126656041,-2123.9529301331,-1943.079108464
COCC1C(C)N1C=O,4.7413,77.82,-0.2383,0.0244,0.2627,1249.605,0.168633,35.301,-1863.2800439521,-1874.688785081,-1885.950689104,-1729.091636865
OCC(C#C)C1COC1,1.8927,76.92,-0.2505,0.0358,0.2862,1401.7624,0.157621,34.455,-1819.7823750901,-1830.618200502,-1841.28710852,-1692.5574353761
CC(O)CC(C)C1CO1,1.7504,82.03,-0.2583,0.0688,0.3271,1541.0821,0.203401,38.996,-2100.3115285581,-2114.0514656221,-2127.09235766,-1947.09140101
CCCn1cnnc1,6.2455,69.11,-0.2467,0.0197,0.2664,1188.5808,0.143787,27.56,-1616.023300191,-1626.218438914,-1635.701982431,-1502.847031969
CCC1=NOC(=N)N=C1,4.3955,76.96,-0.2538,-0.0931,0.1607,1297.8868,0.123722,30.043,-1564.3240886991,-1573.333862921,-1582.223782924,-1455.684710547
O=C1CC2OC3C(O2)C13,2.2174,63.47,-0.2454,-0.0206,0.2248,859.6087,0.114516,25.14,-1567.5752128281,-1577.0393035661,-1585.3362275641,-1463.759496359
O=C1CCOCC1C#C,1.6274,74.41,-0.2434,-0.0275,0.2158,1070.6801,0.135615,31.213,-1727.4663885551,-1737.369735593,-1746.852651601,-1612.088191252
CCCC1(C)C(C)C1O,1.2873,89.51,-0.2368,0.0605,0.2973,1496.739,0.226224,42.009,-2286.1558490161,-2301.1715118771,-2315.397768416,-2119.7818778101
CC#Cc1ccc(o1)N,1.5693,92.43,-0.1757,0.0041,0.1798,1616.342,0.12385,32.388,-1683.8520030191,-1692.3491023881,-1701.238394882,-1576.7173914491
CC1C(CO)C2OCC12,3.0036,76.87,-0.248,0.0579,0.3058,1126.9206,0.183393,33.309,-1960.7692146831,-1973.9782791331,-1985.8331791611,-1818.871232022
CC1N2C3CC1(C#N)C23,3.0029,76.51,-0.2589,0.008,0.2668,1013.4762,0.136872,29.404,-1709.968927599,-1720.334121261,-1729.817037269,-1593.747985709
OCCC(O)CCC=O,3.2891,77.45,-0.2482,-0.0183,0.2299,2217.5368,0.178923,38.337,-1937.2551974351,-1948.916197182,-1960.77109721,-1797.874780882
OC12C3C4C5C1C(C23)N45,1.9667,68.63,-0.2252,0.067,0.2922,816.5993,0.12651,25.522,-1624.266258415,-1634.8077821061,-1643.6970746,-1513.459464177
C1C2COC3CCC12C3,1.3746,80.9,-0.2347,0.0833,0.3181,959.0334,0.186692,29.776,-2030.979314166,-2045.331072505,-2057.185972533,-1887.624883116
CCC(C)C#CC(C)O,1.8133,92.49,-0.2471,0.0404,0.2876,2124.2898,0.202511,41.488,-2152.8365418941,-2165.8849640401,-2178.925856078,-2001.3866172351
Cc1c(cc[nH]1)C#C,2.8531,77.55,-0.1974,0.0193,0.2167,938.861,0.11898,29.03,-1588.0665192231,-1596.5410282681,-1604.838579775,-1487.9443207281
CN1CC(=NO)C1,0.896,62.27,-0.2202,0.0053,0.2255,874.4591,0.123935,26.31,-1341.504427925,-1350.263198547,-1358.560750054,-1242.832402729
CC1=NC(=N)NC(O)=N1,3.3156,72.65,-0.2292,-0.0331,0.1961,1123.4024,0.11479,29.234,-1513.70231016,-1522.127873503,-1530.424797501,-1410.380443274
CC1C2CC2(C)C=C1C,0.267,92.21,-0.2143,0.0286,0.2429,1262.4367,0.2053,36.941,-2225.9080824171,-2240.4531135281,-2253.494005566,-2071.06835414
COC(=O)C1C2CCC12,1.4373,77.11,-0.2534,0.0139,0.2673,1281.1477,0.159428,31.756,-1863.7381255221,-1875.1851447,-1885.854052718,-1735.665421149
CC1NC(N)=NC1C#N,6.14,73.97,-0.2335,0.0289,0.2625,1169.0993,0.138028,32.17,-1665.169177562,-1674.898077098,-1684.380993106,-1549.235007285
C(=O)C#CC#N,2.4648,51.47,-0.3053,-0.1211,0.1843,776.7874,0.03702,17.93,-838.274840393,-840.872100144,-844.426938629,-794.626569371
CC1(OC1C1CC1)C#N,4.4921,78.37,-0.2827,0.0082,0.2909,1365.6429,0.145923,33.276,-1789.8188203401,-1800.0811025261,-1810.157014539,-1668.534508329
CC1=CC(=N)NC(=O)C1,1.9248,81.05,-0.251,-0.0396,0.2115,1215.2054,0.13732,30.998,-1736.613587248,-1746.5439171731,-1756.0268331811,-1620.9166153731
COC12C3CC1(C)CC23,0.8813,82.76,-0.2106,0.0927,0.3033,1120.3505,0.181806,33.781,-2000.2746712871,-2013.443575161,-2025.298475189,-1858.542978511
CCC1=CNC(=O)NC1,3.5139,80.25,-0.2045,0.0163,0.2208,1390.924,0.161006,33.284,-1854.685680688,-1865.840280672,-1876.508561181,-1726.636194148
CC(O)(C1CN1)C1CN1,1.2091,77.89,-0.2424,0.0595,0.302,1242.3982,0.182226,36.15,-1900.829555003,-1913.498961713,-1925.353861741,-1759.0928421551
COC1(C)C2C3OC3C12,2.3912,74.49,-0.219,0.0514,0.2704,1031.6438,0.156482,33.034,-1796.7320869931,-1808.225541837,-1818.894449855,-1667.8429934111
N=C1CN2C=NC=C2O1,2.0244,69.58,-0.2208,-0.0139,0.2068,1027.3361,0.104438,24.946,-1475.770018619,-1484.144753733,-1491.848681726,-1378.535616542
CC1NC(C)(C#N)C1=O,5.372,74.21,-0.2665,-0.0495,0.217,1153.0193,0.133944,33.671,-1696.2133028101,-1705.4445877091,-1714.927503717,-1581.2028257811
CC(=N)OCC1CN1,1.3355,70.34,-0.2464,0.0312,0.2777,1323.7708,0.153521,30.738,-1652.221156856,-1662.717499899,-1672.794039421,-1533.108653494
CC1NC1(C)C(O)C#N,3.6459,76.46,-0.2517,0.0045,0.2562,1279.6837,0.157172,36.563,-1806.7032050031,-1817.2083331721,-1827.87724119,-1678.889661847
CCCOCC1COC1,2.1324,83.58,-0.2431,0.0846,0.3277,2160.6637,0.204417,36.224,-2094.3527030941,-2108.197434161,-2121.2383261991,-1941.674743322
C1CC1C(=O)N2CC2,2.9035,71.06,-0.2454,0.0057,0.2511,1036.2036,0.142429,28.23,-1643.465523779,-1653.703960623,-1663.186876631,-1530.232152238
Cc1c[nH]nc1C(=O)C,4.0487,76.93,-0.2389,-0.0342,0.2047,1172.2617,0.136095,31.808,-1724.463130481,-1733.993737173,-1743.476653181,-1609.366684719
C1CC12CC=CC=CC2,0.4802,90.7,-0.2102,-0.02,0.1903,1133.738,0.184728,32.282,-2091.2277082741,-2104.8113955971,-2116.666295625,-1949.7445090621
O=C1OCC2CC2C1=O,5.9108,66.23,-0.2533,-0.0683,0.185,969.8745,0.113598,27.507,-1581.7161281431,-1590.4981165981,-1598.795040596,-1478.7393912071
CC1(CNC1=O)C=O,3.204,62.72,-0.2518,-0.0369,0.215,857.611,0.117398,28.701,-1495.360849599,-1503.544194468,-1511.841118466,-1395.355995287
CC1CC(O)C1=NO,1.0848,67.84,-0.2502,-0.0035,0.2467,991.9667,0.140452,31.538,-1566.2292060231,-1575.978185847,-1585.461729364,-1452.857782502
OC12CC=CC1N1CC21,0.837,75.13,-0.226,0.0077,0.2337,923.3609,0.148961,29.599,-1772.6953547481,-1784.2264601321,-1794.302372145,-1649.273119574
C1C2C3C4C5NC5C13N24,1.0516,74.93,-0.2244,0.0709,0.2953,838.8028,0.139215,25.056,-1648.1090903791,-1659.680983848,-1669.163899856,-1530.412247321
c1c(n(cn1)CC=O)O,1.396,67.46,-0.2117,-0.0418,0.17,1200.0686,0.111986,29.809,-1532.697635099,-1540.680804597,-1548.977101086,-1431.075690094
CCC1N=C2OC3C1C23,3.43,77.4,-0.2177,-0.0558,0.1619,1122.1924,0.145882,30.496,-1716.359479255,-1727.482703789,-1737.557988293,-1593.753005781
COCC1(C)CC(=N)O1,3.2819,78.13,-0.2575,0.0312,0.2887,1423.6768,0.168778,35.256,-1873.1852735171,-1884.8663535521,-1896.128257575,-1738.637931282
CCc1cc(c[nH]1)C#N,6.7179,84.03,-0.2254,-0.0035,0.2219,1466.5288,0.137746,31.329,-1783.3680278201,-1793.1144976081,-1802.596786107,-1668.3864162051
CC(C#N)N1C=NC=N1,2.7982,70.3,-0.2795,-0.0093,0.2702,1139.0622,0.114489,28.13,-1537.294766033,-1545.62996808,-1553.926892078,-1434.8369790401
C(=O)C#Cc1nnon1,1.5514,69.97,-0.2953,-0.1186,0.1767,1589.2342,0.052174,24.814,-1094.356243221,-1098.500312657,-1103.83225663,-1025.288837627
CC1(CC2CN12)C=O,2.7527,68.09,-0.2437,-0.0247,0.219,866.9394,0.14114,28.758,-1627.4452190091,-1637.760211951,-1647.243755468,-1513.6866224351
OC(CC(F)(F)F)C#C,2.8021,56.46,-0.2808,0.0199,0.3007,1310.6542,0.094678,32.686,-1380.2838566161,-1386.948629705,-1394.6525576981,-1285.889560273
NC1C2[NH2+]C(C12)C([O-])=O,6.175,68.28,-0.2425,0.0247,0.2672,1186.3783,0.137983,30.136,-1628.816326174,-1638.952479051,-1648.435395059,-1512.654997639
C1C2C3C1C2C31COC1,1.9987,79.19,-0.2406,0.0817,0.3222,1106.787,0.160293,28.123,-1846.979242659,-1859.4265111831,-1870.094791692,-1717.731841438
OC1C2NC1C=C2,1.9229,57.46,-0.2267,0.0031,0.2298,586.6598,0.116177,21.639,-1341.9530968601,-1351.113473242,-1358.818656253,-1248.666353902
CC1C=CC2C3CC12C3,0.3456,87.87,-0.2377,0.0166,0.2543,1033.3247,0.184695,30.809,-2051.3300585451,-2065.4226556671,-2077.277555695,-1908.5309729601
CCN1CC1C1CCC1,1.1863,91.29,-0.2193,0.0828,0.3022,1628.7119,0.217619,36.286,-2203.591352341,-2218.869313964,-2232.503202007,-2042.870609716
OC1CC2C=CCC12,1.4971,71.71,-0.2403,0.0178,0.2581,806.7944,0.156073,27.277,-1761.8952973491,-1773.6629736261,-1783.739513148,-1641.045849075
CC1C2CC(O)C12O,0.9407,67.78,-0.2465,0.0726,0.3191,876.1395,0.15263,31.801,-1689.031462305,-1699.8089293801,-1709.885468902,-1568.7461446221
CC1=CCCC1(O)C=O,2.308,78.1,-0.2418,-0.0384,0.2034,1117.1049,0.157839,33.925,-1882.5420602161,-1893.7173679971,-1904.386276015,-1754.2742005441
COCC(CO)C#N,4.0326,65.68,-0.2749,0.0278,0.3026,1265.074,0.140469,31.885,-1596.670922631,-1605.8664395171,-1615.349983034,-1484.520631624
CC1CC11NC(=O)C1C,3.7201,80.7,-0.2357,0.0368,0.2725,1247.6806,0.169269,35.441,-1935.800004064,-1947.5545026521,-1958.816406675,-1801.175478222
CC(C)C1OCC1O,2.4233,71.24,-0.2438,0.0595,0.3033,1043.4864,0.175412,33.414,-1826.3266664511,-1838.3252660401,-1849.587797572,-1693.845711353
COC12CC1C(C2)C#N,4.9397,77.42,-0.2642,0.0303,0.2945,1305.2011,0.147009,31.989,-1783.5851459341,-1794.14235735,-1804.218269363,-1661.8665976951
OCC12COC1C(O)C2,1.6419,70.56,-0.2515,0.0479,0.2994,1181.6587,0.159168,32.511,-1781.3920019791,-1792.908047147,-1803.5769551651,-1652.634057778
c1c(nc(o1)N)N(=O)=O,6.1283,61.8,-0.2428,-0.0784,0.1644,1153.0702,0.078064,26.567,-1193.85469777,-1199.927729872,-1206.445038346,-1110.214650669
c1c(nncn1)CCO,1.504,73.35,-0.2391,-0.075,0.1641,1391.3498,0.125382,29.007,-1579.2839032591,-1588.373998633,-1597.263918636,-1470.556046338
c1ncon1,1.126,31.56,-0.3054,-0.0335,0.2719,253.56,0.046608,11.003,-709.174276278,-713.256222323,-716.811688317,-665.668449799
CCC(=NO)CC=O,2.1277,68.88,-0.2455,-0.0377,0.2078,1165.3207,0.139195,32.147,-1583.0583698941,-1592.295302374,-1601.778218382,-1471.267641544
CC(C)C1(CN1)C(N)=O,2.7444,78.39,-0.2353,0.0303,0.2656,1209.8292,0.182027,37.555,-1952.030524349,-1964.4570850761,-1976.3113575951,-1810.5203422501
N=C1CC2C3OC3C2O1,4.2703,68.37,-0.2502,0.0324,0.2827,933.4975,0.125977,26.505,-1609.664123985,-1619.694227841,-1628.584147844,-1499.590887768
CCC#CCC(=O)CC,2.1616,89.16,-0.2377,-0.0094,0.2284,2161.4619,0.178578,38.613,-2041.5252304201,-2052.9791521971,-2064.834052225,-1904.6253569441
O=C1CN2CC1C(=O)C2,3.1284,68.44,-0.2339,-0.0547,0.1791,936.657,0.126228,27.093,-1642.341027651,-1652.2970854451,-1661.187005448,-1532.2251208221
COc1cc(on1)C#C,1.6591,76.72,-0.247,-0.0421,0.2048,1363.3344,0.099735,29.46,-1471.425146303,-1478.7632365491,-1486.467164542,-1375.682960628
CN1CC1CCC1CO1,1.4558,83.69,-0.2231,0.0841,0.3073,1811.0859,0.193095,35.411,-2014.90002355,-2028.357581564,-2040.805477597,-1867.691432222
Cn1c(cc(n1)C=O)O,5.9461,72.66,-0.2334,-0.0416,0.1919,1255.2518,0.112107,30.335,-1530.995203182,-1538.867931096,-1547.164855094,-1429.174337824
O=C([N-]CC1C[NH2+]1)C#N,6.541,72.12,-0.2722,-0.0446,0.2276,1428.1541,0.124947,30.996,-1581.240476321,-1589.901983048,-1598.791903051,-1473.1137730221
CC12C3OC1C(C)(C)C23,1.8599,81.78,-0.2237,0.0836,0.3073,1079.9921,0.180923,34.693,-2004.0974561151,-2017.258829881,-2029.113729909,-1861.907681769
CCC12CC(O1)C=CC2,1.5289,82.15,-0.2309,0.0097,0.2406,1119.6212,0.183623,32.612,-2035.9554605361,-2049.5410303861,-2061.395930414,-1893.644576953
CC1C(C#C)C1(N)C#N,4.3948,81.35,-0.2437,0.0052,0.2489,1192.95,0.133709,35.74,-1716.1894243161,-1725.0743242471,-1734.557240255,-1601.7600206211
C1CC(C1)C1CCCO1,1.5168,85.61,-0.2383,0.0838,0.3221,1360.8142,0.207947,33.023,-2164.5295446,-2179.5044193761,-2192.545311414,-2010.0857745021
CC1COCOC(=O)C1,4.3851,71.67,-0.2618,0.0092,0.271,1196.6451,0.160238,31.691,-1835.9438693851,-1847.5634535381,-1858.2317340471,-1706.976337178
OC1CCOC2CC12O,2.4678,71.06,-0.2392,0.0661,0.3053,1055.8517,0.159188,33.239,-1797.7317088301,-1809.343135366,-1820.012043384,-1668.356295773
OCC1=NCC2CN12,3.3155,65.26,-0.2516,-0.0002,0.2514,919.898,0.132003,26.588,-1526.935219952,-1536.708672627,-1545.59859263,-1419.2402428451
c1cnc-2oncnc12,2.2446,71.44,-0.2548,-0.1212,0.1336,887.33,0.080195,22.727,-1316.17502714,-1323.210658048,-1329.727966522,-1231.678430254
CC12CN1C1(C)C(O)C21,2.4908,79.87,-0.2119,0.0695,0.2814,1103.251,0.168912,35.246,-1872.880931652,-1884.989345316,-1896.251249339,-1737.2925519861
CC12CCC1(C)C=CC2,0.1155,89.79,-0.2339,0.0284,0.2623,1065.6772,0.206263,35.479,-2225.3251265561,-2240.2943537511,-2253.335245789,-2069.9507606111
O=C1CC2CNC2=C1,4.8871,70.0,-0.2245,-0.0188,0.2058,878.8061,0.121288,24.726,-1526.9207872451,-1536.303929322,-1544.601480829,-1425.609459195
COCC1(C)C2CN1C2,1.2076,83.59,-0.2244,0.0749,0.2993,1315.7847,0.193941,34.631,-1987.0442715311,-2000.8093089551,-2013.257204988,-1839.02807612
c1c(=O)c(non1)C=O,2.4505,61.98,-0.269,-0.1204,0.1487,1040.4299,0.063845,25.51,-1171.918238148,-1177.121542776,-1183.046482754,-1095.461914079
OC1C(O)C11COCO1,2.2991,64.22,-0.2284,0.0392,0.2676,1102.4846,0.135273,31.283,-1607.7364163371,-1617.558814714,-1627.041730722,-1492.0137165931
CC(C)C(C)(O)C(N)=O,2.397,77.86,-0.2327,0.0322,0.2649,1222.7331,0.191374,41.296,-2030.6787373551,-2043.31363107,-2055.761527103,-1883.074815357
CC1(O)CC2NC2C1O,1.5939,73.81,-0.2353,0.0698,0.3051,1042.435,0.171114,34.758,-1863.1106165221,-1875.438658336,-1886.700562359,-1727.0070519671
CC12CC(C=CC1)C2O,1.5399,82.18,-0.2368,0.0109,0.2477,1010.5649,0.183984,33.234,-2042.368602516,-2056.0056281041,-2067.859900623,-1899.620972669
CC1OCCOC1(C)C,0.1595,81.63,-0.2299,0.0836,0.3136,1150.393,0.204857,37.405,-2120.3874239951,-2134.83581872,-2147.876710758,-1965.0751814411
CC1=C2CCC2OC1=N,3.3748,83.08,-0.2325,-0.0249,0.2077,1102.8257,0.148574,30.459,-1803.4859663601,-1814.4893366751,-1824.565248688,-1681.0187998841
NC1C(O)CC1(O)C#N,3.9509,69.0,-0.2662,0.0205,0.2867,1101.8171,0.136352,33.137,-1633.8633810611,-1643.570945291,-1653.053861299,-1517.74346812
COC12CC(CO)(C1)C2,2.1495,80.15,-0.2459,0.0728,0.3187,1386.9675,0.181516,34.944,-1948.3219461591,-1961.1300323581,-1972.984304877,-1806.9372658601
N#CC1=CC2CC2NC1,4.7797,82.36,-0.2274,-0.0395,0.1879,1163.2788,0.139306,29.163,-1743.9516774941,-1754.423547686,-1763.906463694,-1627.679279866
CC12CC3C1OC23CO,2.1919,75.35,-0.2372,0.0696,0.3067,1081.5246,0.157887,32.524,-1805.7431162331,-1817.340737571,-1828.009645589,-1676.8753579571
C#CC(=O)CC#N,5.8999,54.85,-0.2937,-0.0832,0.2104,846.9512,0.064294,23.798,-1116.231206961,-1120.64949783,-1125.982696821,-1051.64860819
OCC1OCC(O)CO1,3.0268,67.36,-0.2549,0.0692,0.3241,1147.3929,0.159766,32.721,-1755.3917940731,-1766.857638521,-1777.526546539,-1626.339548151
CCc1cn(nn1)CC,4.215,83.02,-0.2418,0.0068,0.2486,1542.3823,0.171396,33.5,-1889.3586904831,-1901.2048053851,-1912.466709408,-1755.304570322
Cc1cc(c(cn1)O)F,1.8938,72.06,-0.2314,-0.0189,0.2125,1169.3795,0.112214,29.659,-1585.441649076,-1593.7492407271,-1602.0461647251,-1483.360367483
CC(C)(CC=O)OC=O,3.9807,73.39,-0.2558,-0.0315,0.2243,1402.541,0.154387,36.568,-1833.5411374241,-1843.844207695,-1854.5131157131,-1706.546493513
O=C1CN=COC1C#C,1.7066,67.99,-0.244,-0.0472,0.1968,993.4166,0.099894,28.902,-1485.930016838,-1493.354703326,-1501.0586313191,-1390.394281624
CN1CC2CC2C1C#N,3.5946,78.61,-0.2266,0.0303,0.2569,1066.6354,0.160724,31.512,-1861.922741985,-1873.6063320561,-1884.275240074,-1732.94767967
O=C1OC23CCC12CC3,4.2629,70.67,-0.2595,0.0058,0.2653,928.6777,0.136661,28.398,-1718.145997378,-1728.74964446,-1738.232560468,-1601.7775908731
CN=C1NC(=O)CC1O,2.3279,73.2,-0.2563,-0.0145,0.2417,1234.8641,0.136107,31.985,-1672.441379363,-1682.016539194,-1691.499455202,-1557.100205091
CC(=O)C(C)(C#C)C#N,2.5857,75.54,-0.2672,-0.046,0.2212,1106.9208,0.119654,35.749,-1672.7852542951,-1680.616566615,-1689.505859109,-1565.487490385
NC1=CC(=O)N=NO1,4.4038,53.57,-0.2537,-0.0484,0.2053,1222.6097,0.066356,30.577,-1177.361878723,-1180.5954326,-1186.521000087,-1108.59504994
CC1(CNC1C=O)C#N,4.4024,73.05,-0.2537,-0.0461,0.2076,1123.6373,0.134631,32.437,-1686.737289401,-1696.1248240411,-1705.607740049,-1571.873649478
C1COC2(CC2)CC1=O,1.7838,75.68,-0.2381,-0.0157,0.2224,1120.6797,0.159726,31.295,-1870.4223513901,-1882.31992203,-1892.988830048,-1741.332454928
C1OC1C1CCC=CC1,1.6405,83.6,-0.2368,0.031,0.2678,1310.0866,0.184463,31.891,-2035.5601298661,-2049.0842038341,-2060.939103862,-1893.6470869891
CCN=C(C(=O)N)N,1.8597,68.32,-0.2337,-0.0193,0.2144,1152.691,0.141793,33.241,-1584.871243395,-1594.165279194,-1603.648822711,-1471.971706642
COC(C)C1COC1,3.0106,71.17,-0.2356,0.0723,0.3079,1094.5941,0.175731,32.069,-1816.2407142941,-1828.295789693,-1839.557693716,-1684.040255719
NC(=O)C12CC(C1)C2=O,1.5075,69.59,-0.2423,-0.0038,0.2385,1043.0891,0.124854,30.026,-1626.631339836,-1635.818699105,-1644.708619108,-1517.711465161
C1C2OC3C2COCC13,0.8376,73.11,-0.2435,0.0813,0.3248,910.3289,0.163612,26.871,-1850.1506731451,-1863.0949287971,-1873.763836815,-1719.6645691581
O=C1C=CC2CN12,4.3637,55.87,-0.2529,-0.055,0.1979,574.2908,0.091937,19.947,-1253.8144377381,-1261.219043938,-1267.738234939,-1174.017883262
CN(C)Cc1c[nH]nn1,3.7908,78.12,-0.2175,0.001,0.2185,1401.4685,0.160331,32.179,-1756.810591922,-1768.14465948,-1778.813567498,-1628.1448915441
C1C2OC2C11CCC=C1,1.6821,80.58,-0.2332,0.0184,0.2516,1090.4795,0.160372,29.628,-1894.7979384951,-1907.038756558,-1917.707664576,-1765.597600449
CC(CC#C)(C#C)C#C,0.3484,85.65,-0.2587,0.0244,0.2831,1235.2676,0.130536,38.061,-1772.4230158421,-1781.1064853841,-1790.588773883,-1658.5564877201
CCc1ccc(o1)CO,1.9039,80.26,-0.2134,0.0126,0.2261,1434.9372,0.158965,33.552,-1883.6496136011,-1894.6906344561,-1905.358914965,-1756.2508538941
C1OC2COC1C1NC21,2.2673,69.48,-0.2421,0.067,0.3091,850.7663,0.151745,26.847,-1727.2524079861,-1739.261047719,-1749.336959732,-1603.155600637
CC#CCNCC=O,3.1383,73.29,-0.2387,-0.0237,0.215,1466.0934,0.139465,32.158,-1631.260473729,-1640.246402609,-1649.729318617,-1520.870972976
c1c[nH]c(=O)c(c1F)N,2.7354,70.58,-0.1916,-0.0198,0.1718,1041.8723,0.102511,29.022,-1479.547622799,-1487.3362645071,-1495.0401925,-1382.78510749
CC#CC(CO)C(N)=O,3.9777,77.56,-0.2357,0.0359,0.2716,1555.0867,0.145152,37.096,-1753.0712657911,-1762.291255528,-1772.367167541,-1633.7554495131
CN=C1OCC1C(N)=O,1.8052,71.92,-0.2508,0.0085,0.2593,1249.405,0.135751,32.33,-1657.9308612471,-1667.282627874,-1676.765543882,-1543.049651072
CC(=O)C(=N)OCC#N,2.7629,67.96,-0.264,-0.0701,0.1939,1382.0354,0.109912,32.164,-1525.742325343,-1533.131871327,-1541.428795325,-1424.7867948961
CC1CC2N(C=O)C12C,3.9081,81.98,-0.2349,0.0071,0.242,1215.5184,0.169498,34.254,-1918.735524318,-1930.7479291051,-1942.009833128,-1783.652916906
CC1NC1C1=NNC=N1,1.7766,74.88,-0.2392,0.0077,0.2469,1190.3555,0.138747,29.189,-1642.375540646,-1652.554364135,-1662.036652634,-1526.280100556
CC1(CN1)C1COCO1,0.8223,74.36,-0.2448,0.0754,0.3202,1173.0575,0.17173,32.317,-1857.488763391,-1869.8117851331,-1881.073689156,-1722.252416274
CC12CC1(O)CNC2=O,4.2149,72.22,-0.2368,0.0292,0.2661,1040.0509,0.147586,33.123,-1772.1142814141,-1782.643882434,-1792.7197944471,-1649.6464874291
OCCN1CC1C#C,2.4201,71.95,-0.2412,0.0253,0.2665,1164.7587,0.140683,31.139,-1604.286371855,-1614.061079548,-1623.544623065,-1491.492884123
CC1=CC2NC3C2OC13,0.9055,76.18,-0.2232,0.0072,0.2303,946.497,0.149654,28.35,-1764.929303364,-1776.636738777,-1786.71265079,-1641.452474907
CCc1c(nn(n1)C)O,1.1418,76.6,-0.2203,0.0068,0.2271,1288.8201,0.147861,32.972,-1714.384080923,-1724.485093296,-1734.561005309,-1593.247233527
CC1CCC2CCC12O,1.2587,84.01,-0.2472,0.0699,0.3171,1114.7477,0.206508,35.639,-2171.520622369,-2186.3361098591,-2199.377001897,-2016.4549908521
CC12C3OC4C1C4(C)C23,1.4712,77.85,-0.2193,0.0962,0.3155,1006.1423,0.159301,30.773,-1884.1547583461,-1896.260661974,-1906.928942483,-1754.719731934
OCC1(O)CCC2OC12,1.5994,70.14,-0.2544,0.0576,0.312,1107.2568,0.159077,33.081,-1803.0774580011,-1814.6047983311,-1825.273706349,-1673.9900715751
CC1(C)C2NC(=O)C12N,2.6857,76.33,-0.2215,0.0088,0.2303,1084.6616,0.158553,35.286,-1811.0568624451,-1822.146829002,-1832.8157370201,-1682.01277414
CN1CCn2c1ccc2,2.5116,83.68,-0.1653,0.0577,0.2229,1086.4125,0.162445,30.197,-1883.593137791,-1895.625622866,-1906.294530884,-1754.077790227
NC1=CC(=N)NC(=O)N1,3.8817,74.12,-0.2109,-0.0047,0.2063,1130.9442,0.115899,30.291,-1517.188122655,-1525.6262361781,-1533.923160176,-1413.6290573671
C1C2OC22CC1CCC2,2.2387,80.02,-0.2502,0.074,0.3242,961.2,0.186342,29.785,-2028.5257539761,-2042.876257297,-2054.731157325,-1885.153752674
CN1C2C(=O)CC12C=O,2.5562,72.07,-0.246,-0.0571,0.1888,1117.1767,0.121856,30.804,-1609.7030295431,-1618.618049906,-1627.507969909,-1500.866613565
O=CC1(NC1C#N)C#N,3.1883,66.08,-0.2967,-0.0771,0.2197,1126.2998,0.076117,28.621,-1320.488524006,-1325.9321645811,-1332.450100564,-1238.1530681161
Cc1cc(oc1)N=CN,2.3189,89.32,-0.1799,-0.0049,0.1751,1546.6192,0.13608,32.572,-1718.3035021371,-1727.844776482,-1737.32769249,-1602.9579353021
OCC1=CCC2CC12,1.474,73.51,-0.2158,0.0329,0.2487,1010.1224,0.154693,28.853,-1758.2620202391,-1769.52517928,-1779.6017188019,-1638.126677207
CC(C)C(C#N)C1CN1,3.2002,82.55,-0.255,0.0259,0.2808,1324.7558,0.182132,36.328,-1986.556069529,-1998.9757276571,-2010.830627685,-1845.6897116641
C1C2N3C1C21C=CCC31,1.8014,81.22,-0.2191,0.0057,0.2248,934.506,0.149766,26.98,-1775.628959323,-1787.6903098121,-1797.766221825,-1651.963878166
CCC1C2CC1N=CO2,2.1172,77.85,-0.2423,0.0182,0.2605,1159.5744,0.173186,30.803,-1924.7012523811,-1937.563931863,-1948.825835886,-1788.7771554001
C1CC23OC(C=C2)C13,2.0397,68.87,-0.2283,-0.0076,0.2207,710.7264,0.131234,24.907,-1551.118161794,-1561.7111412231,-1570.601061226,-1442.756770129
O=C1NC2CC2C1C#N,6.2889,68.98,-0.2621,-0.0005,0.2616,1013.268,0.114576,28.054,-1588.869730743,-1597.56261292,-1605.858909409,-1485.942567018
O=CC1C2CCC2C1=O,2.5336,73.48,-0.2451,-0.0369,0.2082,1060.1398,0.135004,29.601,-1735.229929903,-1745.2832515921,-1754.7661676,-1620.0613206061
O=C1NC23CCC2OC13,4.5279,69.1,-0.2355,0.0037,0.2392,1004.321,0.125546,27.391,-1606.685338762,-1616.5799006741,-1625.469820677,-1496.531153884
CC(C)CC(=O)OC=N,1.1724,79.33,-0.275,-0.0222,0.2527,1766.9489,0.16817,36.499,-1904.6504573041,-1915.8627881161,-1927.1246921391,-1771.2163160351
O=C1OC2OC1C=C2,3.6401,52.73,-0.2628,-0.0398,0.223,658.0062,0.085656,21.118,-1294.259275315,-1301.594855525,-1308.113419017,-1212.137799994
CC12CCC1CC2C#N,4.1755,82.75,-0.2822,0.0274,0.3096,1120.9538,0.171606,32.78,-1978.0050043861,-1990.4296825861,-2001.691586609,-1842.84333084
C1CC11OC2CCC12,1.5904,71.51,-0.2225,0.0757,0.2982,869.9586,0.154261,27.401,-1731.614223045,-1743.2777328281,-1753.353644841,-1611.020170934
OCC1OC2C1NC2=O,3.6958,64.9,-0.249,-0.0004,0.2485,1117.739,0.124728,29.375,-1561.3453034761,-1570.622396532,-1579.511689026,-1451.984289974
CC1CNC(=N)C(=N)O1,4.8141,76.48,-0.2288,-0.029,0.1998,1182.3276,0.149659,31.848,-1720.507941254,-1731.235207609,-1741.311119622,-1597.826794209
N#CCC1OC2CNC12,6.5596,72.81,-0.2453,0.0398,0.2851,1222.3617,0.137091,29.276,-1665.492344697,-1675.672423204,-1685.155339212,-1549.777175061
CC(C)OCCO,2.3094,64.84,-0.2571,0.0766,0.3337,1066.9097,0.169552,31.621,-1684.931318499,-1696.1994976121,-1706.869033139,-1561.5574015181
CC1(C)C2CC1(O2)C#N,4.5396,77.18,-0.2625,-0.0065,0.256,1059.2997,0.145988,32.936,-1767.279324569,-1777.8710489801,-1787.946960993,-1645.056886603
CCC1(C)C2C3OC3C12,1.7754,81.15,-0.2263,0.0558,0.2822,1103.9243,0.180973,34.401,-1986.2837306231,-1999.4764798391,-2011.331379867,-1844.4296735921
CC1C(O)C1(O)C=O,2.8918,63.12,-0.2436,-0.0224,0.2212,925.8196,0.127384,31.584,-1529.2331579101,-1537.958043046,-1546.8485905581,-1422.672089566
N#CC1CN2CC(C2)N1,3.0484,75.08,-0.2268,0.0247,0.2515,1016.4429,0.151531,28.817,-1731.06515267,-1742.515309393,-1752.591221406,-1607.718846085
OC1COCOCC1O,1.3701,66.88,-0.2524,0.0565,0.309,1122.7365,0.160325,32.698,-1749.6751870831,-1761.202527413,-1771.871435431,-1620.4742215281
CC1C2C=CC3C2C13C,0.5139,86.34,-0.2133,0.0185,0.2317,1019.7858,0.183351,32.753,-2078.6235625001,-2092.2561955251,-2104.111095553,-1936.2248276571
Cc1coc(n1)CNC,1.6923,79.86,-0.225,0.0096,0.2346,1613.2229,0.159504,33.045,-1832.649447135,-1843.67791781,-1854.346825828,-1704.761230408
CC1(CO1)C1OC2CC12,1.9865,74.28,-0.2367,0.0766,0.3133,1083.2121,0.158099,31.777,-1820.179588287,-1831.915261605,-1842.584169623,-1691.237783949
CC1(O)COC2CC1C2,1.7439,77.22,-0.2327,0.0658,0.2985,1023.1054,0.183462,33.428,-1978.4266904341,-1992.000965122,-2003.85586515,-1835.529713445
C#CC1COC11CCC1,1.1302,81.03,-0.2452,0.0366,0.2818,1137.9337,0.158333,32.628,-1875.1738495381,-1886.7011898681,-1897.369470377,-1746.958073113
OCC12C3NC1C(=O)C23,3.1706,69.11,-0.2263,-0.0057,0.2205,1070.4891,0.124793,28.991,-1586.1670494801,-1595.577174444,-1604.467094447,-1476.8468240631
CNC1=CC(=N)C=NN1,5.4497,84.39,-0.189,-0.0212,0.1678,1273.2304,0.138288,31.586,-1642.294591985,-1652.050474408,-1661.533390416,-1526.448900477
c1ncnc(n1)C(=N)N,3.0747,71.69,-0.2451,-0.0719,0.1732,1098.4396,0.104101,27.271,-1437.981426639,-1445.819641558,-1453.523569551,-1341.070819206
CCN(CC(=O)N)C=O,2.5158,73.69,-0.2367,0.0078,0.2445,1329.7776,0.158995,35.246,-1804.360086397,-1815.020836798,-1825.689744816,-1676.679575149
c1c(c(n[nH]1)N)NC=O,2.1855,70.76,-0.2079,0.0092,0.2171,1187.6126,0.115271,29.977,-1492.594789927,-1500.786919922,-1509.08384392,-1389.611777901
CC12C3C4C5C(C15)C2C34,0.0742,80.07,-0.2369,0.0863,0.3232,855.863,0.161576,27.674,-1931.7243331091,-1944.6886690491,-1955.357577067,-1801.5795940181
OC12CC1CC=CC=C2,1.1357,83.29,-0.2083,-0.0231,0.1852,1068.6392,0.160493,31.948,-1909.4898067121,-1921.4231453651,-1932.092053383,-1780.2932337201
c1c(non1)C2(CC2)O,3.2654,66.96,-0.2725,-0.0457,0.2268,1114.355,0.112209,28.526,-1476.479731298,-1485.0533867651,-1493.3503107631,-1373.6209660541
NC1=CC(=O)C2OCC12,7.1684,73.96,-0.2152,-0.0229,0.1923,1035.8972,0.125865,29.182,-1635.1911901051,-1644.620767848,-1653.510687851,-1525.594233219
C1CC1C(=O)CC#N,6.037,67.23,-0.2702,-0.0337,0.2365,1168.5555,0.117906,28.146,-1538.8660485691,-1547.149167369,-1555.446718876,-1439.494350838
Cc1cc2ccoc2o1,1.2829,74.19,-0.1993,0.0206,0.2199,1097.6239,0.114147,27.145,-1632.9955361141,-1641.9055364051,-1650.2024604031,-1529.9485181701
CC(O)CC1COC1=O,3.2816,71.7,-0.2676,0.0134,0.2809,1415.6224,0.157986,34.05,-1828.7413210831,-1839.6800579711,-1850.34833848,-1700.988018791
CC(=O)C12OC3C1CC23,1.6823,72.96,-0.2444,-0.0288,0.2156,1029.5475,0.134031,29.783,-1689.2052822981,-1699.3276299771,-1708.809918476,-1574.0090626051
CCC1(CN1C)C=O,3.0056,72.92,-0.2369,-0.0219,0.215,1007.2308,0.163274,32.799,-1766.028071623,-1777.2623652501,-1787.931900777,-1639.766985733
ON=C1CC(C1)C=O,2.0829,67.18,-0.2536,-0.0308,0.2228,1214.0994,0.116728,28.481,-1445.320771903,-1453.618950919,-1461.916502426,-1345.587628988
CC12OC3C(OC1=N)C23,3.2857,68.78,-0.2372,0.0069,0.2441,891.7102,0.124733,28.043,-1604.4758795731,-1614.310200621,-1623.200120624,-1494.2256858181
CCC1(C)OC(=O)C1O,2.8787,71.51,-0.2665,-0.0009,0.2656,1193.2879,0.156491,35.677,-1831.9114965511,-1842.559069263,-1853.227977281,-1704.114896138
O=CCC1(CO1)C1CO1,2.2571,68.57,-0.2527,-0.0311,0.2216,1321.7251,0.132843,31.512,-1657.0805865521,-1666.587347902,-1676.069636401,-1542.5495263991
NC1=NC2CC2(N1)C#N,4.2082,72.78,-0.2364,0.0069,0.2433,1095.9575,0.114897,29.639,-1526.383639541,-1534.95603999,-1543.252963988,-1422.872892446
COC1CC2CCC12,1.0048,74.88,-0.2419,0.0779,0.3198,1013.7086,0.177693,29.695,-1865.1544133351,-1878.007052673,-1889.269584205,-1732.003278625
CC1(CC1)C#CCO,1.2225,79.18,-0.2354,0.035,0.2704,1433.5306,0.151708,33.095,-1733.6988079431,-1743.8205281131,-1753.897067635,-1615.646167282
OC1C2N3CC1C23C#N,5.0085,71.12,-0.2661,-0.0028,0.2633,1049.4315,0.113727,27.879,-1526.235547417,-1535.0194183991,-1543.316342397,-1422.9808239941
O=C1CCC11CC1C#C,2.9744,81.13,-0.2366,-0.0259,0.2106,1136.1013,0.133827,32.338,-1764.2986568191,-1773.997435923,-1783.480351931,-1649.496512778
CCC1CC1(O)CC=O,1.969,80.43,-0.2427,-0.024,0.2187,1659.6992,0.1789,37.692,-1984.9232911111,-1996.9664438391,-2008.820716358,-1844.9021878691
c1c(c[nH]c1NC=O)O,4.172,73.21,-0.1802,0.0046,0.1849,1290.2907,0.112799,31.56,-1543.677787581,-1551.519767554,-1559.816691552,-1441.659884397
CC1(CCC(=O)NC1)C,3.8768,82.11,-0.2339,0.0325,0.2664,1242.253,0.195427,35.807,-2090.3542157461,-2104.1531386561,-2116.601034689,-1941.6854109751
c1coc(n1)CC2CC2,1.3943,77.67,-0.2357,0.0079,0.2436,1350.1095,0.149184,29.459,-1815.000129001,-1826.001616789,-1836.077528802,-1693.5137590921
CCc1cncc(=O)[nH]1,4.6848,80.23,-0.2248,-0.0554,0.1693,1244.1396,0.137803,30.19,-1732.4287297271,-1742.456951056,-1751.939867064,-1616.729875325
CCC1(O)C(C)CC1O,1.5471,81.04,-0.236,0.0626,0.2985,1250.5391,0.20354,39.97,-2109.6482349691,-2123.536264157,-2136.577156195,-1955.039430004
COC(=O)c1ccn[nH]1,2.0776,70.84,-0.2589,-0.0411,0.2177,1257.6568,0.114268,28.439,-1547.9385736911,-1556.1896895321,-1564.48661353,-1445.530987418
OCCC1CC(O)CO1,2.1457,75.08,-0.2439,0.0694,0.3133,1459.6419,0.182028,35.439,-1933.1412484311,-1945.669465616,-1957.523738135,-1792.25355526
CCCCCCNC=O,3.6894,88.82,-0.2487,0.0347,0.2834,2698.604,0.216299,39.354,-2202.6808367821,-2216.8430874031,-2230.476975446,-2044.1833585441
CC1(O)COC(=O)C1=O,3.6628,61.57,-0.2615,-0.0949,0.1665,1021.0891,0.110817,30.963,-1537.8419538811,-1545.8414386131,-1554.1383626111,-1435.394207032
O=C1CC23CC12C=CC3,3.3706,77.37,-0.2268,-0.0076,0.2192,950.0227,0.137305,28.2,-1780.923252756,-1791.693817232,-1801.176105731,-1664.588104228
CCC12NC1CC21CC1,1.7382,86.25,-0.218,0.0789,0.2969,1160.4015,0.194238,34.897,-2067.639017455,-2081.5979551601,-2094.045223684,-1919.197998451
OC12C3CN3C3C1CC23,0.7821,74.24,-0.2317,0.0679,0.2996,899.8866,0.149751,28.214,-1749.354529984,-1761.222607701,-1771.297892205,-1625.5539068831
C1C(CC1=O)C#CC=O,1.3056,80.41,-0.261,-0.0681,0.1929,1842.101,0.109791,30.654,-1600.9925771141,-1608.6820724,-1616.978996398,-1500.906146632
CCC1COC2CC2C1,1.3573,84.8,-0.2222,0.0787,0.3009,1384.9594,0.207277,34.646,-2159.2653715991,-2174.1392174261,-2187.180109464,-2004.3741875841
CC(C#C)C1=NOC=N1,0.8261,71.32,-0.2708,-0.0283,0.2425,1173.2615,0.111824,29.761,-1543.3790932971,-1551.5285526801,-1559.8254766781,-1441.4189209411
CNc1cnc(cn1)F,3.562,73.74,-0.2131,-0.0453,0.1678,1276.005,0.113483,28.813,-1529.068750552,-1537.475488625,-1545.7724126231,-1426.25265592
FC(F)(F)C1CC2NC12,3.5916,57.46,-0.2395,0.0703,0.3098,1037.1388,0.110072,28.305,-1439.053212011,-1447.6676555631,-1455.963952052,-1336.5358116631
C1CC1C1CC2CC1C2,0.1084,89.29,-0.2624,0.093,0.3554,1285.3757,0.209032,31.982,-2202.2139700861,-2217.7956460651,-2230.836538103,-2046.7919134571
OC12CC1(C#N)C1NC21,5.485,70.95,-0.2508,0.0168,0.2676,969.4721,0.113375,28.848,-1530.2126994591,-1538.893658965,-1547.190582963,-1427.038297188
CC1C2NC1(C#N)C2O,3.5047,74.72,-0.262,0.0051,0.267,1085.4148,0.136114,31.642,-1652.816662897,-1662.703067192,-1672.1859832,-1536.830409373
C1CC12CC(C2)(C#N)N,2.8966,80.5,-0.2643,0.0285,0.2928,1223.651,0.159506,33.785,-1855.187060379,-1866.5317955901,-1877.200076099,-1726.7717360921
N=C1C=C(NC=N1)C#N,4.1366,77.75,-0.2365,-0.0759,0.1606,1149.9639,0.092209,26.853,-1420.397369441,-1427.382799629,-1434.493731617,-1330.40065617
c1c(nn[nH]1)OC2CC2,2.8162,71.48,-0.2233,-0.0009,0.2224,1289.4661,0.12545,28.36,-1558.2924721911,-1567.714519826,-1576.60381232,-1449.073275723
CC12CC3OC3(C)C1O2,0.403,74.29,-0.2555,0.0769,0.3324,1077.7365,0.158059,32.41,-1854.9956701341,-1866.692437894,-1877.3613459121,-1725.739483787
CC(=O)C1C2NC(=O)C12,4.7148,69.14,-0.2436,-0.0351,0.2085,1060.5414,0.12321,30.195,-1630.1855508121,-1639.195952543,-1648.085872546,-1521.740072941
CC1OCC1OCC#C,1.9267,78.39,-0.2486,0.026,0.2745,1531.8922,0.156092,34.643,-1817.9262034681,-1828.66162744,-1839.330535458,-1690.9742301691
N#CC12CN1CC21CO1,5.4196,70.9,-0.2649,-0.0107,0.2542,1007.0238,0.112459,28.309,-1522.62548814,-1531.2669145791,-1539.563838577,-1419.607963119
CC1(C2CO2)C2CC1C2,1.6678,82.35,-0.2604,0.0906,0.351,1104.2856,0.182783,32.414,-1986.403584842,-1999.925148774,-2011.780048802,-1844.3437048591
Cc1coc(n1)N(C)C,1.4583,81.0,-0.1885,0.039,0.2274,1346.585,0.158788,33.98,-1838.213569438,-1849.0807703,-1859.749678318,-1710.077486656
O=CCC1OC1C#C,2.8328,65.38,-0.2536,-0.0305,0.223,1148.2757,0.10374,28.481,-1427.454335655,-1434.752892834,-1442.457448336,-1334.965156636
CC(C)C1C2OC(=O)C12,4.0844,75.24,-0.2753,0.0007,0.276,1219.7439,0.158005,32.879,-1864.300373586,-1875.6796217921,-1886.3485298101,-1736.0607518191
CC1(O)C2C3CC3C12C,1.1594,82.6,-0.2019,0.0734,0.2753,1086.4416,0.180547,36.099,-1988.367688012,-2001.321983808,-2013.176883836,-1846.437702392
CC1COC(C)C1C,1.5318,77.52,-0.237,0.0768,0.3138,1037.0611,0.200401,33.784,-2025.5595189331,-2039.521594183,-2051.970117725,-1879.363727131
CC12C3C4C(C4C1=O)N23,2.6317,70.72,-0.2347,-0.0253,0.2095,885.5399,0.124888,27.475,-1650.5864959111,-1660.4729002061,-1669.362820209,-1540.6318588951
CC(O)CCN(C)C=O,4.0096,81.2,-0.2384,0.0337,0.2721,1880.6888,0.191994,38.835,-2017.784682423,-2030.407653467,-2042.8555495,-1871.292706373
CC12CC1(OC=N2)C#C,1.1355,75.99,-0.2426,0.0059,0.2484,1010.1808,0.122979,31.095,-1655.0010217261,-1664.16641818,-1673.056338183,-1545.737272119
Cn1ccc(c1)CC=O,3.9564,81.7,-0.2087,-0.0097,0.1991,1468.6473,0.147065,32.106,-1829.2747037331,-1839.520043176,-1849.59532768,-1709.0182514641
C(CC#N)CNCC#N,4.36,78.83,-0.2625,0.0112,0.2737,2375.0375,0.147383,33.877,-1763.443989561,-1773.142141156,-1783.218053169,-1643.180007184
O=CNC12CCC1CC2,3.6101,79.36,-0.2413,0.0302,0.2715,1166.6926,0.171587,32.356,-1927.170500296,-1939.512974817,-1950.77487884,-1792.5622896881
CC(CO)C12CCC1N2,1.3786,81.84,-0.2432,0.0725,0.3157,1377.1613,0.19397,36.057,-2024.9087921,-2038.430356032,-2050.878252065,-1877.117244911
O=C1CC=C2CCC2O1,4.2995,75.24,-0.2479,-0.0037,0.2442,1099.0785,0.137302,28.482,-1754.4411179381,-1764.9393435081,-1774.422259516,-1638.423488964
C(N1CC1)C12CC(C1)O2,1.2803,80.05,-0.232,0.0925,0.3246,1256.6253,0.170831,31.248,-1860.490766447,-1873.209118859,-1884.471022882,-1725.111347278
CN=c1[nH]cc(o1)C#N,4.2691,77.03,-0.2158,-0.0424,0.1734,1282.8146,0.10106,29.479,-1471.07562379,-1478.1965959221,-1485.900523915,-1375.831680261
COCCNCC#N,4.8273,70.69,-0.2448,0.0262,0.271,1577.0161,0.153057,31.694,-1655.978053239,-1666.0840856841,-1676.160625206,-1537.360654478
CCCN(C)C(=N)C#N,3.328,84.52,-0.2356,-0.0384,0.1972,1547.5289,0.170038,36.694,-1889.423951419,-1900.5634911871,-1911.82539521,-1755.7074311001
CC1CC=CCCCO1,0.8485,88.1,-0.232,0.0204,0.2524,1262.3185,0.207044,35.36,-2169.4943958081,-2184.3155308791,-2197.356422917,-2014.3051450181
CC(O)C12CC(C1)C2,1.4024,74.94,-0.2568,0.0725,0.3293,965.1435,0.177293,31.075,-1858.661577712,-1871.432013371,-1882.694544903,-1725.402511454
CC12CC1C1OC21,1.9413,59.75,-0.2259,0.067,0.293,629.4761,0.124496,24.01,-1438.423820484,-1447.9594472481,-1456.256998755,-1339.227825273
O=CC1C=CC2CC12,3.0169,70.27,-0.2408,-0.0246,0.2162,907.7903,0.131258,26.065,-1639.12253399,-1649.04972637,-1657.940273882,-1532.129739454
CCC(N)(C[NH3+])C([O-])=O,5.5473,74.73,-0.2464,0.0258,0.2722,1229.5616,0.182653,37.754,-1908.895555689,-1921.2185774311,-1933.073477459,-1767.478244922
C#CCN1CC(C1)C=O,2.8501,79.87,-0.2344,-0.0236,0.2108,1557.7587,0.145287,33.037,-1763.355510792,-1773.5600621501,-1783.635346654,-1642.3968759521
CC1=CC2NC2C11CC1,1.3525,85.54,-0.2155,0.0199,0.2354,1078.1848,0.172022,32.255,-1960.837613164,-1973.591733589,-1984.853637612,-1825.0007399341
CN1CC1(CO)C#C,1.1934,71.75,-0.2364,0.034,0.2704,960.551,0.13965,32.529,-1602.596490118,-1612.1547072061,-1621.638250723,-1489.610357123
Cc1cc(on1)NC=O,5.9532,73.55,-0.2354,-0.024,0.2114,1343.8861,0.112247,29.583,-1528.102386692,-1536.176544995,-1544.473468993,-1426.113976431
C(=N)(C(F)(F)F)N,3.9007,37.93,-0.2637,0.0017,0.2653,624.0513,0.063437,23.621,-931.547778153,-936.26225327,-941.595452261,-866.063448949
CCC(=O)COC(=O)N,1.8575,69.02,-0.2478,-0.0125,0.2353,1511.203,0.145189,35.377,-1741.4378764401,-1751.0249589421,-1761.1008709551,-1621.214054639
CCN1CC1C#CC#N,4.4757,90.77,-0.2519,-0.0485,0.2034,1706.1891,0.13505,32.854,-1714.6783826441,-1723.9837136051,-1733.466629613,-1600.339340245
CC1C2CC3OC3C12C,1.7993,81.48,-0.2455,0.0825,0.328,1050.4273,0.182778,33.387,-2026.233463599,-2039.5943852271,-2051.448657746,-1883.993488533
C1NC1C#CC1CN1,2.1101,77.47,-0.2301,0.0245,0.2546,1430.9986,0.13153,28.088,-1532.134132017,-1541.363534389,-1550.254081901,-1426.447811219
COc1nc(no1)N,1.2691,56.76,-0.2318,0.0165,0.2483,964.4223,0.096397,26.03,-1252.197347045,-1259.169599544,-1266.280531532,-1164.170384525
OCC1OC(C=C1)C#N,4.0349,71.08,-0.2651,-0.0216,0.2435,1292.4775,0.124239,30.368,-1626.7831970141,-1635.745280552,-1644.635200555,-1518.2103348161
CC1C=CC2OC2C=C1,1.5571,81.96,-0.2313,-0.004,0.2273,1017.5123,0.160796,31.084,-1903.6508354671,-1915.6255897141,-1926.294497732,-1774.4304171331
O=CC1(OC1C#C)C=O,2.5756,67.94,-0.2604,-0.0723,0.1881,1121.392,0.084138,30.673,-1400.2455454151,-1406.248924018,-1413.359856006,-1311.90796594
CN1CC11C=CC2OC12,2.5986,78.37,-0.2234,-0.0091,0.2143,1067.6846,0.147738,30.212,-1767.6508098971,-1778.854983092,-1788.930267596,-1644.798980404
CCN(C)C(CN)C#N,3.5476,83.42,-0.2346,0.0309,0.2655,1418.1514,0.193439,39.118,-1999.022163323,-2011.653291984,-2024.100560508,-1852.003707222
OC12CCC1CN1CC21,0.765,76.68,-0.2304,0.0763,0.3067,984.3885,0.1728,31.243,-1904.5877064041,-1917.6342460231,-1928.895522537,-1768.083163598
CC1=CCC2C3OC2C13,2.0284,80.62,-0.2313,0.0156,0.2469,1061.1465,0.160611,29.493,-1882.7447456231,-1895.1116929951,-1905.780601013,-1753.1409192901
CC12OCC1NC2=N,3.6887,66.8,-0.2331,0.0215,0.2546,805.7572,0.130819,27.714,-1520.206440945,-1529.863804455,-1538.753724458,-1412.398512218
CCC1(C)CCOC1=N,2.8012,82.49,-0.2547,0.0325,0.2872,1161.3965,0.194652,35.882,-2073.5627024151,-2087.1865503141,-2099.634446347,-1925.2063971261
CC(CO)C1C2CC1O2,1.7866,78.6,-0.2344,0.0706,0.305,1402.6005,0.181389,34.527,-1936.4312781181,-1949.320940487,-1961.175840515,-1795.168962074
CC1(CO)CC(=O)N1,2.3286,64.91,-0.252,0.0242,0.2762,1004.361,0.141103,31.186,-1614.4915507221,-1624.340304477,-1633.8238479941,-1501.0247458331
NC1C2CC2OC1=O,3.2703,59.71,-0.2443,0.0017,0.246,799.2582,0.120694,25.999,-1485.4393048,-1494.51936003,-1502.816911537,-1384.196375231
CC(=O)C(C)(C=O)C=O,3.005,69.63,-0.254,-0.0655,0.1886,1130.0421,0.130328,35.298,-1706.5408459321,-1715.1534069571,-1724.6356954561,-1592.8562954201
c1c2c([nH]n1)CC(=O)O2,3.5419,64.04,-0.2347,-0.0193,0.2154,1028.102,0.09239,24.559,-1414.0469783611,-1421.5946566131,-1428.7055886011,-1323.429658689
COCCC1CC1C#C,1.7114,86.89,-0.2419,0.0493,0.2912,1845.6054,0.179944,37.068,-2002.6014746591,-2014.766991642,-2026.62189167,-1862.81066722
OC1(CNC1C=O)C#N,4.2876,66.76,-0.2526,-0.0483,0.2043,1115.1229,0.110707,31.442,-1500.3313483881,-1508.065396813,-1516.361693302,-1398.470949963
CC(C)C1COCOC1,1.9877,81.39,-0.2546,0.0777,0.3324,1417.7272,0.206535,35.673,-2117.0653913491,-2131.6254826761,-2144.6663747141,-1962.305356715
Cc1cc([nH]c1)C2CC2,1.6789,89.21,-0.1844,0.0484,0.2328,1451.4911,0.171962,33.576,-1997.204897259,-2009.41559489,-2020.676871404,-1862.531425715
O=C1CNCC11CN1,0.9952,65.11,-0.2245,-0.0329,0.1915,841.6172,0.132854,26.435,-1531.857400548,-1541.685446506,-1550.575994018,-1424.1586583871
CC1(C)CC2NC1C2=O,3.4917,78.03,-0.2408,-0.0088,0.232,1045.0034,0.171327,32.996,-1921.6208107,-1934.214288821,-1945.476192844,-1785.577487009
C#CC1OCC(O1)C#N,4.1806,67.67,-0.2881,-0.0017,0.2865,1179.3204,0.10013,28.937,-1475.146902182,-1482.5050727161,-1490.2083732001,-1379.853385442
CC12C(O)C1CC21CN1,2.5534,78.96,-0.2251,0.0676,0.2928,1065.9409,0.170384,34.238,-1887.9091446931,-1900.144942684,-1911.406219198,-1752.3370802611
OC1(CN2CC12)C1CO1,2.9403,71.13,-0.2354,0.0541,0.2895,1081.2378,0.146947,31.217,-1697.5034613141,-1708.4327855671,-1718.50869758,-1574.811646616
OCC1CCC11CCO1,2.5303,78.61,-0.2378,0.0723,0.31,1287.9391,0.182257,33.927,-1965.5113001961,-1978.4361030691,-1990.291003097,-1824.291027255
CCC1C(C)C1NC=O,3.6064,83.72,-0.2432,0.0279,0.2711,1415.0516,0.193262,37.384,-2063.0795370611,-2076.1078789191,-2088.555147443,-1915.9569144661
CC1COC2C3CC3C12,1.61,80.02,-0.2354,0.0779,0.3133,1029.8994,0.184769,31.162,-2021.047101714,-2034.847907151,-2046.702807179,-1878.532905215
c1c(c2c([nH]1)[nH]nn2)O,4.7677,65.58,-0.1984,-0.0002,0.1982,968.8985,0.09139,27.383,-1334.2435212861,-1341.097174584,-1348.207479063,-1244.366034725
CC1C2C3CCC1C23O,1.2776,80.89,-0.2337,0.0739,0.3076,1049.391,0.183939,32.941,-2026.1311796321,-2039.7123569191,-2051.567256947,-1883.5617623411
C1C2C=CC3CC=CC123,0.0478,85.8,-0.2116,0.0142,0.2258,978.3734,0.162373,28.641,-1970.643068798,-1983.2917677111,-1993.960675729,-1840.9545287501
CC(O)C1C2C(C)CN12,1.8271,81.8,-0.2296,0.0661,0.2957,1258.5807,0.193335,36.597,-2019.386085391,-2032.814150482,-2045.262046515,-1871.580105495
CC12CCC3C1C2C3=O,3.6452,79.17,-0.2303,0.0041,0.2344,1031.5892,0.160503,30.422,-1921.5674724351,-1933.6972214051,-1944.366129423,-1792.2271998821
CC1CC2CC1(CO)C2,1.3547,85.1,-0.2622,0.0772,0.3394,1181.2505,0.207253,35.11,-2159.2421537661,-2174.1574151871,-2187.198307225,-2003.9336762661
COCCc1cc[nH]n1,2.7019,78.73,-0.2419,0.0239,0.2657,1727.3298,0.160344,32.167,-1821.9077480731,-1833.0642305841,-1843.733138602,-1694.4707103171
NC(=O)C12CC(O1)C2=O,3.1561,63.7,-0.257,-0.0227,0.2343,1015.8792,0.099308,29.592,-1430.6194910511,-1437.952561225,-1445.656489218,-1334.900523209
CC(C)(C#N)NC,4.2439,64.49,-0.2392,0.0352,0.2745,817.5813,0.14703,30.736,-1569.053624032,-1578.798211293,-1588.282382319,-1457.990806122
C1CC1C(CO)(CO)O,1.3322,74.0,-0.2439,0.0542,0.298,1257.0249,0.180968,38.085,-1919.7351461551,-1932.05001028,-1943.904910308,-1778.475967656
CCC1COCCOC1,1.6753,82.46,-0.2422,0.0809,0.323,1425.1774,0.206802,35.218,-2107.8479116481,-2122.4117680291,-2135.4526600671,-1953.195808562
CCCC1(O)C2CCC12,1.3271,85.57,-0.241,0.0722,0.3131,1413.528,0.204999,37.013,-2145.56622262,-2159.963161607,-2173.004053645,-1991.2046562011
CCC1(CC1)C#CC,0.1301,84.82,-0.2252,0.0619,0.287,1260.9681,0.175031,34.531,-1923.928788802,-1935.5860234951,-1946.848555027,-1793.1747384721
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C#CC12CCC1CCC2,0.733,87.84,-0.2469,0.0508,0.2977,1112.6178,0.183818,33.319,-2074.4707079381,-2087.9094406821,-2099.763713201,-1932.6699891721
O=C1OC2CC3OC2C13,2.8155,62.9,-0.257,-0.0053,0.2517,868.0242,0.11572,24.079,-1568.2554325841,-1577.9479365981,-1586.244233087,-1464.142904358
CC1=CC2OC1C2(C)O,1.8173,76.58,-0.2221,0.0131,0.2352,1067.6251,0.157231,33.948,-1836.6416593931,-1848.053538067,-1858.722446085,-1707.662832024
O=C1COC(O1)C#N,2.9868,50.97,-0.3043,-0.0273,0.277,830.6433,0.072328,22.888,-1194.2381057691,-1199.8825492241,-1205.8081167111,-1119.798595626
CC1OC1(C)C1CCO1,3.2071,78.41,-0.239,0.0761,0.315,1265.6386,0.180423,35.217,-1967.3837870521,-1979.969107556,-1991.824007584,-1826.4013400221
CC1(C)COC(=N)C1,3.2021,72.33,-0.2537,0.0326,0.2863,963.562,0.165804,31.032,-1798.103821667,-1809.9235811911,-1820.593116718,-1671.07529227
O=C1C2CC3CC2CC13,3.0437,77.15,-0.2273,0.001,0.2282,894.1717,0.164085,26.748,-1925.6054928501,-1938.665837667,-1949.334745685,-1795.2712460411
CN(CCC([O-])=O)C=[NH2+],8.6177,76.33,-0.223,0.0148,0.2378,1440.7219,0.157829,35.13,-1769.721589597,-1780.377947435,-1791.046227944,-1642.155912496
CC1CC2C3OC2C3C1,2.2203,81.41,-0.2282,0.0698,0.298,1154.0885,0.18462,30.77,-2008.659446545,-2022.6497597001,-2034.504659728,-1865.8352606001
O1C2C3C4C5C4C(C23)C15,1.4713,71.43,-0.2217,0.0811,0.3028,756.5362,0.140548,23.647,-1766.269662588,-1778.1703707731,-1787.653286781,-1648.643100538
O=C1OC23CC2(CC3)O1,4.6464,63.75,-0.2549,0.0294,0.2843,918.3081,0.113404,26.314,-1555.5458652981,-1564.7620899811,-1573.059013979,-1451.881378498
C1C2C3C4C=CC(C13)C24,0.2588,81.79,-0.2273,0.0199,0.2472,853.8041,0.164106,25.674,-1948.645740803,-1962.0217226471,-1972.690630665,-1818.1339089471
CC1=CC2C3C2C(=O)N13,3.5136,73.11,-0.2173,-0.0182,0.1991,923.5857,0.124711,28.009,-1665.3003269431,-1675.0781721811,-1683.968092184,-1555.4655441461
C1NC23COC2=NCC13,4.5459,72.02,-0.2233,0.0084,0.2316,943.7443,0.138725,27.332,-1650.759688395,-1661.561628321,-1671.044544329,-1533.829661335
CCC1(O)CC1(C)C#N,5.3996,80.74,-0.2715,0.0377,0.3092,1296.1063,0.168127,37.859,-1931.4450916041,-1942.719545807,-1953.980822321,-1797.1368302981
COC1COC(=O)C1O,3.5734,64.5,-0.2606,0.0006,0.2612,1100.5585,0.135386,31.374,-1650.2281882721,-1659.9194372681,-1669.4017257671,-1534.5732595
CCC#CCC(=NO)C,0.8463,88.68,-0.2428,0.0121,0.2549,2071.6183,0.167404,38.43,-1891.9829331211,-1902.7371823631,-1913.998458877,-1760.1464297661
NC1=COC(=N)N1C=O,6.435,67.8,-0.2085,-0.0209,0.1875,1058.5985,0.101371,29.443,-1419.20572985,-1426.646731572,-1434.350659565,-1322.662215182
CC1C2CC1(C)C2=O,3.1064,72.53,-0.2326,0.015,0.2476,900.5926,0.15308,30.075,-1748.4446419341,-1759.453032321,-1769.528944334,-1628.3419293701
C1C2OC3CC3C12,1.4066,58.88,-0.2316,0.0819,0.3135,581.0011,0.126954,21.918,-1463.006485559,-1473.0146266,-1481.312805616,-1363.364331449
CC1(O)C2CN2C1=N,1.9213,65.76,-0.2466,0.0001,0.2467,810.8014,0.129599,29.349,-1510.782510783,-1520.144945063,-1529.035492575,-1403.208015404
OC1CC2C3CN3C2C1,2.1347,76.61,-0.2213,0.0628,0.2842,996.7333,0.173615,30.523,-1898.3144989311,-1911.4250444681,-1922.686948491,-1761.9109850741
OCC1CC2(O)C(O)C12,0.2845,71.73,-0.2308,0.0711,0.3019,1245.4013,0.157744,35.247,-1779.5854035681,-1790.6201493331,-1801.289057351,-1651.0144570491
CC(=O)C(C=O)(C=O)O,1.0902,65.0,-0.2638,-0.0686,0.1952,1033.5785,0.106817,33.431,-1529.3712098901,-1536.637136601,-1544.9334330901,-1428.0931398171
Cc1n[nH]c2n1nnn2,4.7655,64.78,-0.257,-0.0353,0.2218,941.6753,0.091629,25.158,-1277.021603085,-1284.283137233,-1291.393441712,-1185.937416717
COC1CC1(C)CCO,0.9864,82.91,-0.2345,0.0785,0.313,1673.0328,0.20304,39.496,-2093.8645010921,-2107.441285816,-2120.481550345,-1940.2942235221
O=CN1C2COC(=O)C12,6.0163,62.54,-0.2669,-0.0266,0.2402,927.5824,0.101426,26.314,-1464.080780967,-1471.970451624,-1479.674379617,-1367.642060302
CC1C2NC2C2NC12C,2.5155,81.49,-0.2186,0.0677,0.2863,1051.0202,0.18401,33.251,-1964.4690077471,-1977.960451247,-1989.815351275,-1821.6567444731
C(=O)c1c(c(on1)N)N,3.3472,68.98,-0.2054,-0.0645,0.1409,1125.5345,0.101436,30.247,-1401.572099441,-1408.801003121,-1416.504931114,-1305.163499208
c1c2c([nH]n1)nco2,0.931,56.83,-0.2381,-0.0236,0.2145,693.0054,0.076712,19.719,-1184.93779488,-1191.50781411,-1197.433381597,-1108.952102561
CC12CN1CC(=C2)C#C,1.0678,89.06,-0.2166,-0.0256,0.191,1248.9863,0.146891,32.674,-1826.262033024,-1837.019419811,-1847.095331824,-1704.069087981
CC1CCOC1(C)C#N,4.6349,78.75,-0.271,0.0246,0.2956,1136.3987,0.170592,34.621,-1944.356716788,-1956.338373634,-1967.600277657,-1809.49750258
CCC12CCC1OC2C,1.7423,84.84,-0.2347,0.0698,0.3045,1199.8135,0.205049,35.969,-2151.7509513241,-2166.2777846741,-2179.318676712,-1997.2130548761
CC(C)OC(=O)CN,1.8938,68.67,-0.244,0.0181,0.262,1294.1869,0.163431,34.398,-1750.687986609,-1761.296026254,-1771.965561781,-1626.036461304
OC12CC1C=CC21CO1,1.6604,73.76,-0.2309,-0.0059,0.225,957.7509,0.135968,30.104,-1717.6352050521,-1728.1058202261,-1737.588736234,-1601.171417179
CC12CC(=O)C1CC=C2,2.7704,80.34,-0.2371,-0.0173,0.2197,1049.8238,0.159173,31.557,-1930.687060732,-1942.54823585,-1953.217143868,-1801.786671988
OC1=CN=C(F)OC1=N,1.5403,62.29,-0.2283,-0.0484,0.1799,1049.7688,0.077436,26.664,-1274.674719425,-1280.888941052,-1287.406877035,-1191.083618026
CN1CC23COC2C1C3,2.3958,79.72,-0.2049,0.053,0.258,1031.971,0.172197,30.426,-1843.00648318,-1856.171622,-1867.433526023,-1706.387106227
CNC(CO)(C#N)C#N,3.9781,69.64,-0.2774,-0.0206,0.2568,1138.772,0.122624,34.62,-1573.1820057431,-1581.150742534,-1590.040662537,-1464.958038549
CCOC1(COC1)CO,2.7045,74.81,-0.2499,0.0626,0.3125,1348.9428,0.180553,35.97,-1912.9963270041,-1925.3613918491,-1937.2162918771,-1772.2824538261
c1c(n[nH]c(=O)n1)CO,5.4762,68.32,-0.2516,-0.0823,0.1693,1241.9396,0.101744,28.156,-1411.883327329,-1419.3393892671,-1427.0426897511,-1316.046387795
COC1(CO)CC1C#N,4.5417,73.4,-0.2595,0.0274,0.2869,1217.3111,0.145686,34.879,-1738.1139612671,-1748.0016205801,-1758.076905084,-1616.7305028341
C(=O)n1nc(nn1)O,2.4816,52.39,-0.2862,-0.0911,0.1951,888.3005,0.061015,21.905,-1010.485272808,-1015.446986471,-1020.779557953,-941.587294644
CC1(CCC1O)C=O,2.6441,68.41,-0.2427,-0.0196,0.2231,938.9454,0.151438,31.934,-1711.5414651531,-1721.980704877,-1732.05661689,-1592.146582741
C1OC1C12NC1C1OC21,2.8275,68.08,-0.2221,0.0462,0.2682,1078.9296,0.123596,27.959,-1538.1036251341,-1547.8199744901,-1556.709894493,-1428.337240818
NC1=CC(=N)OC(O)=N1,1.9312,71.65,-0.2024,-0.0168,0.1856,1100.7105,0.102343,29.744,-1438.507279181,-1446.137161112,-1453.8410891051,-1341.569688861
CCC(O)C1(CC1)C#N,3.2239,79.69,-0.2793,0.0242,0.3035,1300.8125,0.169374,36.49,-1931.3936358661,-1942.902778435,-1954.164682458,-1797.130555208
CCOCC(O)CCO,0.7562,80.07,-0.255,0.0715,0.3264,2045.6896,0.202412,40.519,-2051.5572168031,-2064.642034471,-2077.682926509,-1899.0888450371
CCC12OCC1NC2=O,4.047,72.5,-0.2362,0.0128,0.249,1068.6176,0.147493,31.503,-1750.0767928431,-1760.773938766,-1770.849850779,-1627.726343041
C#CCCOC(=O)CO,3.1489,72.09,-0.2708,0.0131,0.2838,1961.7449,0.131978,35.229,-1677.1313816291,-1685.656091394,-1695.139007402,-1564.351699095
CC(C)C(O)C1OC1C,0.8903,82.21,-0.257,0.0646,0.3216,1474.4865,0.202596,39.993,-2103.4616237381,-2117.0026404491,-2130.0435324871,-1950.094031575
CCc1c(con1)NC,3.9404,78.59,-0.2066,0.0042,0.2107,1296.9237,0.159385,33.574,-1809.3054848261,-1820.394196365,-1831.063104383,-1681.013779812
COC(C)C1(C)CN1C,1.8439,86.63,-0.2204,0.0769,0.2973,1368.5764,0.214063,40.688,-2152.5472602451,-2166.8789382961,-2180.512826339,-1992.164744971
CC1(C)OC2C1NC2=N,4.1157,77.49,-0.2327,0.0207,0.2533,1110.2704,0.15857,33.351,-1799.3086389471,-1810.811506426,-1821.480414444,-1670.002879389
CC#CC1OC(C)C1=O,1.2237,79.37,-0.2405,-0.0336,0.2069,1467.5056,0.132324,33.706,-1720.79283034,-1729.681495325,-1739.164411333,-1607.931571636
COCCNC=O,3.9112,59.76,-0.2485,0.0346,0.283,1108.154,0.136001,27.606,-1459.332420364,-1468.341567077,-1477.232742098,-1355.677346199
C1NC11C=C2CC3C2C13,2.3953,84.71,-0.2108,-0.0369,0.1739,993.1177,0.148998,28.306,-1767.846592705,-1779.633721761,-1789.709633774,-1644.53793666
OC1CC1C1(CO1)C#C,2.7262,74.42,-0.236,0.0162,0.2522,1112.0312,0.133378,33.42,-1683.8582781091,-1693.49618884,-1702.979104848,-1568.6608033981
CC#CC1=CC2CC1C2,0.2707,96.92,-0.2029,-0.0138,0.189,1519.9662,0.160016,31.448,-1936.0773630421,-1947.7013397581,-1958.369620267,-1809.0632663521
CC#CC12CNC1CN2,1.5335,86.09,-0.2187,0.0354,0.2541,1411.1044,0.159422,33.078,-1814.427213284,-1825.5504378181,-1836.218718327,-1687.6647477031
COC1CCOC2CC12,1.7352,78.91,-0.2409,0.0802,0.321,1238.9006,0.183414,32.861,-1971.723639296,-1985.0036122631,-1996.857884782,-1829.774200897
CNC1C(NC1=N)C#N,2.5689,76.62,-0.24,0.0037,0.2436,1295.8319,0.13643,32.607,-1632.601460462,-1642.028528169,-1651.511444177,-1517.175572475
CC12CC3(C)CC1C2C3,0.0469,88.38,-0.2493,0.0838,0.3332,1101.7354,0.207976,33.755,-2235.03018075,-2250.4323891551,-2263.473281193,-2079.1437674611
OCC12CCC1COC2,1.9101,77.42,-0.2465,0.0686,0.3151,1135.0616,0.183842,32.791,-1978.069637813,-1991.334550564,-2003.189450592,-1836.2312685071
Cc1cc(ccn1)OC,2.6518,83.52,-0.2412,-0.0033,0.2379,1325.961,0.148535,31.348,-1840.8779726521,-1851.528682909,-1861.604594922,-1719.0508653561
c1nc(c(=O)on1)F,2.5355,47.96,-0.2916,-0.112,0.1796,730.1333,0.048221,20.712,-975.06113474,-979.407262074,-984.146837551,-913.092738463
CC(C)C(CO)C1CO1,3.2572,81.59,-0.2505,0.0732,0.3237,1419.1364,0.204018,38.606,-2098.0775965181,-2111.9643706881,-2125.005262726,-1944.196074484
OC1CC2C3CC(=C1)C23,1.0003,81.22,-0.2231,-0.0071,0.216,1053.5213,0.160906,30.19,-1869.567056623,-1881.9170612521,-1892.585341761,-1739.870358958
CC1=C(N=NO1)C1CN1,3.2481,73.17,-0.2394,-0.0399,0.1995,1174.4377,0.124511,29.103,-1552.718309744,-1561.85735082,-1570.746643314,-1443.608927351
Cn1cnn2c1nnn2,7.563,64.73,-0.2658,-0.0304,0.2354,933.4497,0.092081,24.151,-1268.491873248,-1275.814903278,-1282.925835266,-1177.688810912
CC1CC2(O1)C1CC2O1,3.3831,75.93,-0.2341,0.0787,0.3128,1172.8808,0.158387,30.795,-1807.9230824991,-1819.894071692,-1830.56297971,-1678.8501287801
Cc1cc2n(c1)CC=C2,1.6211,89.46,-0.1813,-0.0083,0.1729,1188.6818,0.149938,29.656,-1886.052973071,-1897.2728339911,-1907.348746004,-1763.552548618
CCC(=O)CCNC=O,3.2237,76.99,-0.2436,-0.0114,0.2322,1872.8517,0.168335,36.604,-1908.8585326581,-1919.829900014,-1931.091804037,-1776.3386720021
C1C2CN1C1=CNC=C21,2.1644,78.7,-0.2058,0.0518,0.2576,937.987,0.140587,26.594,-1715.510459578,-1726.663804544,-1736.146720552,-1598.335704008
CC1OC1CC1(C)CC1,1.8602,85.76,-0.254,0.0772,0.3311,1486.6849,0.203893,37.603,-2148.8794701401,-2163.04234827,-2176.083240308,-1995.027441029
O=CCC12CC1CCC2,2.8225,82.65,-0.2413,-0.0182,0.2231,1355.3913,0.183047,32.858,-2049.358425267,-2062.6038852391,-2074.458785267,-1908.07289139
CCC1CCC1C(C)=O,2.5549,86.1,-0.2376,-0.0104,0.2272,1384.1874,0.204024,37.508,-2176.171091568,-2190.1011638591,-2203.142055897,-2022.8700153591
OC12C3CCC1OC23,0.8729,62.81,-0.2215,0.0701,0.2916,742.4748,0.131979,25.605,-1560.7002242241,-1570.9781941351,-1579.868741647,-1452.519555151
CC12CN1C(CO)C2O,3.6141,74.97,-0.2403,0.054,0.2944,1223.4531,0.169748,35.545,-1841.7583677791,-1853.5649496141,-1864.826226128,-1706.6607001511
CC1CC1NC(N)=O,3.3467,68.6,-0.2401,0.0551,0.2952,1070.0176,0.154078,32.271,-1683.0305937381,-1693.5313293441,-1703.607868866,-1563.358352348
O=C(C#C)C1(CN1)C#N,2.8243,71.32,-0.2883,-0.092,0.1963,1076.4647,0.087556,29.991,-1411.5300397621,-1417.7900695461,-1424.901001534,-1322.8291325761
CCCc1cn[nH]c1C,2.6088,85.6,-0.2219,0.0285,0.2504,1510.6603,0.183345,35.02,-2015.523139987,-2028.0450820821,-2039.89998211,-1875.0332875221
CNc1cnc(nn1)O,4.5675,73.89,-0.2162,-0.064,0.1521,1257.4329,0.113744,29.406,-1476.998053732,-1485.3069004011,-1493.603824399,-1373.867577091
OCC1OCCC1=O,3.0457,60.6,-0.2482,-0.0333,0.215,946.4297,0.130431,27.903,-1544.6811744721,-1554.076866729,-1562.9674142411,-1437.821411844
CC12CC(O)C3OC1C23,2.5137,73.59,-0.2324,0.0682,0.3005,1028.491,0.160147,30.905,-1841.6642414291,-1853.779557692,-1864.4484657101,-1712.042217335
Cc1c([nH]nc1NC)O,2.4558,75.86,-0.187,0.048,0.235,1284.8946,0.147493,35.08,-1714.320702514,-1724.106705369,-1734.182617382,-1592.651099977
CC1OC(=N)OC1C,4.5723,65.59,-0.2499,0.0581,0.308,921.4093,0.14249,28.964,-1621.899921976,-1632.14463391,-1641.628177427,-1507.993233278
C#CC1(CO1)C1CC1,1.6254,70.68,-0.2599,0.0253,0.2851,931.8485,0.128728,29.405,-1591.157001048,-1600.4981000221,-1609.388647534,-1484.530044259
O=C1CC23COCC12N3,2.2164,69.07,-0.2449,-0.0267,0.2181,948.4484,0.125902,27.247,-1599.2217467161,-1609.076148052,-1617.966068055,-1489.1692182961
C1OC1C12CCC1CC2,1.6296,81.9,-0.2579,0.0838,0.3417,1157.6097,0.183232,31.845,-2008.1988549391,-2021.689043421,-2033.54331594,-1866.651649809
O=C1C2CCC3CN2C13,3.2489,74.25,-0.2292,-0.0236,0.2056,901.7088,0.150851,27.153,-1785.4814781321,-1797.397874042,-1807.473786055,-1661.825182101
OCC(=N[O-])C1CC[NH2+]1,2.4536,81.15,-0.2209,-0.102,0.1188,1387.58,0.157167,36.334,-1711.106601416,-1721.537683523,-1732.206591541,-1583.542806842
c1[nH]c(c(n1)N)CCO,2.3042,75.31,-0.1811,0.0376,0.2187,1400.0069,0.149021,33.652,-1722.2279434231,-1732.3603312461,-1742.436243259,-1600.793656761
NC(C1CC1)C(F)(F)F,0.9583,60.93,-0.2554,0.0832,0.3386,1181.9442,0.132594,32.929,-1584.3886889741,-1593.888547725,-1603.3714637331,-1469.430295192
c1cnc([nH]1)OCC=O,4.0156,68.47,-0.2134,-0.0349,0.1785,1523.1402,0.11222,29.053,-1535.024438471,-1543.076633959,-1551.373557957,-1433.635926814
COC1OCC=CC1=O,3.5337,71.8,-0.2386,-0.058,0.1807,1093.8016,0.135457,30.643,-1692.7908687241,-1702.567458944,-1712.050374952,-1577.462244632
Cn1ccc(c1O)N,0.3327,67.95,-0.1728,0.0609,0.2337,919.1874,0.131537,30.078,-1554.1584428991,-1563.241635674,-1572.132183186,-1447.18635616
c1c2c(c[nH]1)C=CC2,1.723,74.63,-0.1874,0.013,0.2005,806.8925,0.122616,24.344,-1604.350377773,-1613.967580707,-1622.265132214,-1502.8106364471
CC12CC3C1C2(C)C3=O,3.5859,79.88,-0.23,0.0148,0.2448,1048.4071,0.158217,32.65,-1903.7273915651,-1915.2704196201,-1925.939327638,-1775.0196480841
CC1(C#C)C2OC2C1=O,2.4888,71.77,-0.2435,-0.0406,0.2029,1007.3493,0.109264,31.426,-1570.3695104051,-1578.3978605511,-1586.6947845491,-1468.2405381281
CNc1c(n[nH]c1O)N,2.2435,71.3,-0.1974,0.0568,0.2542,1160.041,0.137682,33.727,-1593.41477843,-1602.7834878,-1612.266403808,-1477.419112271
CC1CC2C(=O)CC12O,3.4982,75.45,-0.2377,-0.0183,0.2194,1118.9862,0.157346,33.817,-1858.4576372871,-1869.8061375521,-1880.47504557,-1729.9381465061
COCc1conc1O,2.8043,67.57,-0.2525,0.0012,0.2536,1392.2299,0.123583,30.484,-1561.6264275081,-1570.41029849,-1579.300218493,-1453.270683424
OC1(CCC=C1)C1CO1,2.976,76.86,-0.2492,0.006,0.2551,1173.206,0.158759,32.498,-1850.892388783,-1862.3632533031,-1873.032161321,-1722.6333142371
N=C1OCC2OC2C=C1,3.9183,74.13,-0.2464,-0.0451,0.2013,998.1408,0.126033,27.812,-1615.2947622421,-1625.0086015621,-1633.898521565,-1505.535908034
CC(=NO)C#CCC#N,3.3478,82.26,-0.2441,-0.04,0.2041,1934.3643,0.109669,33.658,-1529.8324290051,-1536.851744679,-1545.148668677,-1430.426845788
c1cnc(c(n1)CO)F,2.2197,67.31,-0.2621,-0.0638,0.1983,1095.6185,0.101468,27.244,-1462.476240454,-1470.239781802,-1477.943709795,-1366.324918911
NC(=O)N1CC1CCO,5.5344,73.72,-0.235,0.0282,0.2632,1269.2915,0.159447,34.398,-1770.647165372,-1781.7114040601,-1792.380312078,-1642.249411337
CCC1(COC1)NC=O,4.7919,75.57,-0.2407,0.0181,0.2588,1218.4214,0.170403,34.415,-1877.4228417941,-1889.27899684,-1900.540900863,-1742.480168889
CC1=CC(=O)C2NC12,4.3799,68.61,-0.2314,-0.051,0.1804,878.5934,0.119614,26.242,-1528.4299463901,-1537.414620252,-1545.712171759,-1427.522734136
CC1CC11CC=CC1C,0.1359,90.64,-0.2329,0.0301,0.263,1227.9291,0.205956,35.898,-2219.9172539941,-2234.6059846661,-2247.646876704,-2065.291506286
C(=O)c1nc(on1)C=O,3.0484,61.64,-0.2905,-0.1197,0.1708,1283.4354,0.064515,24.947,-1212.5086578131,-1217.61218851,-1223.537128488,-1136.1954057961
CCC#CC1CCCC1,0.0868,96.24,-0.2355,0.0612,0.2967,2050.3069,0.206532,36.332,-2216.1578475751,-2230.1720060721,-2243.212270601,-2064.5598307921
CCC1=CC2CC1(C)C2,0.3273,91.29,-0.2109,0.0228,0.2336,1204.7307,0.206192,35.428,-2204.612936993,-2219.4541523521,-2232.49504439,-2049.7606585361
CN(C=O)C(=N)N1CC1,5.1753,76.35,-0.2431,-0.0073,0.2358,1278.1471,0.147457,32.802,-1702.310807763,-1712.532929373,-1722.608213877,-1580.523233534
CCC12C3CC1C(=O)N23,4.3435,75.39,-0.2444,0.0054,0.2498,1054.7741,0.147736,30.348,-1781.3938845061,-1792.3922347491,-1802.468146762,-1659.0936354241
CC1CNC=CC1=NO,2.7493,84.32,-0.1882,-0.009,0.1792,1187.2357,0.160773,33.563,-1803.3861924291,-1814.8181513911,-1825.487059409,-1674.1946395091
OC1C2COC2CC1=O,2.7186,66.96,-0.2539,-0.0344,0.2195,985.5459,0.136681,29.026,-1689.5504122481,-1699.912468365,-1709.395384373,-1573.4367743971
Cc1c(n(cn1)C=O)O,3.868,71.0,-0.2175,-0.0433,0.1741,1177.7054,0.112023,30.511,-1548.699742108,-1556.576862585,-1564.873159074,-1446.445268031
O=CC1C2C3CC1CN23,1.0357,73.94,-0.2409,-0.0278,0.2131,962.2917,0.150467,27.184,-1802.4386538391,-1814.1749546661,-1824.250866679,-1679.2655397381
N=C1NC(=O)C2CCC12,0.8519,74.64,-0.2535,-0.0063,0.2472,1041.8015,0.138974,28.481,-1720.672976121,-1731.139826241,-1740.622742249,-1604.54678809
CC(CC1CN1C)C#C,0.6795,89.06,-0.225,0.053,0.278,1552.4483,0.191708,38.467,-2061.965708586,-2074.9896578811,-2087.437553914,-1915.1047572441
COC1(CCOC1)C=O,2.285,71.93,-0.2482,-0.0388,0.2093,1134.6058,0.157508,33.054,-1807.3539318361,-1818.3798924751,-1829.0481729841,-1679.85414318
CC1(C)C2NC1C21CO1,2.0693,79.67,-0.2362,0.0769,0.3131,1107.6221,0.170004,33.428,-1864.219424925,-1876.7225417501,-1887.984445773,-1728.246382242
Cc1ccc(cc1)C=O,3.7063,87.79,-0.2503,-0.0576,0.1927,1351.9326,0.136782,29.974,-1845.6338633631,-1855.5899211571,-1865.072837165,-1731.2433652261
NC12CC1(NC2=N)C#N,4.0362,74.64,-0.2457,-0.0192,0.2265,1072.1307,0.113557,30.778,-1499.940410281,-1508.173328361,-1516.470252359,-1396.901549954
CC1OCC(=O)C2CC12,3.0358,76.07,-0.2312,-0.0149,0.2162,1128.0803,0.159732,31.57,-1873.046594028,-1884.843135719,-1895.512043737,-1743.977405363
OCC1NCCOC1=N,3.6134,73.44,-0.2378,0.0096,0.2475,1157.6593,0.161743,31.773,-1761.981893591,-1773.629715649,-1784.298623667,-1632.688684213
c1c(nc([nH]1)N)O,3.1172,52.28,-0.1786,0.0495,0.2281,688.7054,0.092282,24.096,-1176.166474078,-1182.818069478,-1189.337260479,-1096.339171661
CC1CC2(CN2)C1(C)O,1.7026,82.47,-0.2351,0.0738,0.3089,1176.1014,0.19246,37.785,-2032.437645082,-2045.819902016,-2058.26717054,-1884.112087734
CC1(C)CC=CC1C#C,0.7163,89.0,-0.2414,0.0188,0.2601,1160.4464,0.1811,36.501,-2080.6441414801,-2093.4992908541,-2105.354190882,-1939.1709824121
CC12CN(C1)C2C1CO1,1.9964,79.65,-0.2278,0.0757,0.3035,1151.9601,0.171325,31.625,-1860.3696572101,-1873.024631213,-1884.286535236,-1724.779395017
O=C1C2C3C1CN23,2.3746,53.3,-0.2382,-0.0103,0.228,543.3087,0.091365,19.389,-1213.54593019,-1221.08858837,-1227.607151862,-1133.593125973
c1c(c(ncn1)F)C#N,2.674,65.94,-0.2959,-0.0889,0.207,1010.6829,0.067747,23.851,-1289.057853214,-1294.6859814351,-1300.610921413,-1212.183608151
CC(=O)C1(CC(=O)C1)O,3.5001,69.76,-0.2497,-0.0302,0.2195,1211.2748,0.131617,34.188,-1700.8198463791,-1710.0329335171,-1719.5158495251,-1586.423700661
COCCC(C)C1CC1,0.9448,90.74,-0.2493,0.0888,0.3382,2026.7587,0.227019,39.793,-2277.1592524831,-2292.4108587281,-2306.637115267,-2111.1423338981
N=C1OC(=O)OC=C1,2.9145,56.37,-0.2726,-0.0571,0.2155,796.8281,0.073048,22.407,-1208.373373503,-1214.293920918,-1220.219488405,-1133.473271754
N=C1OCC2=C1C=NN2,4.4294,70.63,-0.243,-0.0066,0.2364,999.1845,0.105228,25.116,-1468.6383788341,-1477.0043288221,-1484.708256815,-1371.311105425
CCNC(=O)C(C)C#C,2.978,83.07,-0.2416,0.0306,0.2722,1501.5691,0.16832,38.113,-1932.728347509,-1943.749288076,-1955.011192099,-1800.017096608
c1cc(cnc1)N2CC2,2.8567,83.95,-0.2178,-0.0178,0.2,1179.483,0.138936,27.757,-1756.542645579,-1767.126212373,-1776.608500872,-1640.447205489
CC1(O)CC2OC1C=C2,2.8476,73.75,-0.2455,0.0074,0.2529,955.16,0.159774,31.681,-1859.0355730761,-1871.0925310021,-1881.76143902,-1729.281772092
CC#CC1(CC1)C#C,0.9147,81.26,-0.227,0.0351,0.2621,1200.9999,0.127562,32.09,-1644.701716509,-1653.2496441071,-1662.140191619,-1540.102868808
C1C2OC=NC3CC2C13,2.0971,74.01,-0.2415,0.0149,0.2563,844.2124,0.151535,26.532,-1785.398019435,-1797.495137937,-1807.57104995,-1661.440519084
CC1CC1C1CCC=C1,0.2189,91.99,-0.2326,0.0305,0.2631,1445.2522,0.206896,34.796,-2217.9512682971,-2232.7265952111,-2245.767487249,-2063.637392562
OC1(CC11CCN1)C#N,3.3426,74.16,-0.23,0.0093,0.2393,1094.0902,0.135483,32.199,-1667.6346604231,-1677.378620175,-1686.861536183,-1551.919490787
c1c[nH]c(cc1=O)O,5.7573,63.27,-0.2135,-0.0083,0.2052,873.4745,0.097613,25.38,-1388.6491790951,-1396.0920633441,-1403.203622841,-1300.533737806
CC1NC1CC#CC=O,4.7909,85.44,-0.2574,-0.0566,0.2008,2081.4737,0.145389,34.104,-1771.8739454671,-1781.5645669541,-1791.640478967,-1652.592642184
CCCOCC(C)C#C,1.0206,90.02,-0.2557,0.0573,0.313,2181.1946,0.202187,40.403,-2144.0884389251,-2157.330761352,-2170.37165339,-1991.731136252
CC1(O)C2C3CC3(O)C12,0.7364,75.57,-0.2368,0.0742,0.311,1087.2203,0.157488,34.435,-1827.7448367911,-1839.1924834781,-1849.861391496,-1698.6147797531
OC1C2C3(CC3)CC12O,2.9898,75.63,-0.2313,0.0729,0.3042,1115.7134,0.157769,34.081,-1825.6502117491,-1837.028204937,-1847.697112955,-1696.9368206871
OCC1C(O)COC1=O,5.5042,64.16,-0.2606,0.0025,0.2631,1115.4728,0.136332,31.297,-1657.4294815561,-1667.241839789,-1676.724755797,-1541.631480732
CCC12COC1C2O,1.8434,67.16,-0.2331,0.0573,0.2904,963.6702,0.153044,30.154,-1681.2528607411,-1692.201637773,-1702.278177295,-1561.2417644911
c1cc(c(c(c1)O)O)N,2.9653,75.64,-0.203,0.0163,0.2193,1091.2364,0.126039,31.451,-1668.520075622,-1677.686099585,-1686.576019588,-1559.046738009
CC1=C(OC=N)C=NN1,2.9807,74.9,-0.23,0.0074,0.2374,1290.9303,0.125055,30.382,-1587.5067811951,-1596.303202357,-1605.19312236,-1478.968431992
Cc1cnc(o1)C#N,5.4941,66.25,-0.2607,-0.0606,0.2001,959.1552,0.084648,24.061,-1319.362145351,-1325.735754264,-1332.254317756,-1238.360773595
C1C2(CO1)C(=O)C=CN2,4.9302,71.43,-0.2258,-0.0409,0.1849,1003.3885,0.125379,28.466,-1628.694589428,-1638.151150058,-1647.041070061,-1519.2883952781
Cn1ncc(n1)OC,1.5328,64.78,-0.2239,0.0048,0.2287,990.0415,0.119795,26.756,-1425.843520052,-1434.262808305,-1442.560359812,-1325.600839829
CC(O)COCC#N,3.8645,65.93,-0.2737,0.0015,0.2752,1331.993,0.140057,31.936,-1598.1932594651,-1607.489177791,-1616.972721308,-1486.04171344
CC12OC1C1CCC2C1,1.7054,80.07,-0.2509,0.0903,0.3412,982.6369,0.185265,30.727,-2040.0951374091,-2054.202167238,-2066.056439757,-1896.971629671
OC(C=O)C1=CC=NO1,3.912,64.9,-0.2688,-0.0538,0.215,1163.4739,0.100056,27.849,-1444.5382681801,-1452.054570982,-1459.758498975,-1348.9623723901
C1CC2C1C21CCCC1,0.1315,89.0,-0.2441,0.0891,0.3332,1226.1825,0.208705,32.399,-2208.0328610431,-2223.4815051141,-2236.521769643,-2052.802822168
O=C1CC=C2CCCC12,2.7773,81.51,-0.2364,-0.0117,0.2247,1131.7841,0.161212,29.803,-1941.879938765,-1953.9720371951,-1964.640945213,-1813.0140630161
NC=[NH+]C1=NC(O)=N[N-]1,12.1964,81.2,-0.1714,-0.0583,0.1131,1425.0939,0.102282,30.123,-1349.600549043,-1356.651867676,-1364.355795669,-1253.526411107
CC(C)n1ccc(n1)N,1.7204,83.2,-0.1935,0.0367,0.2302,1352.4505,0.172062,34.971,-1897.941758585,-1909.885137382,-1921.147041405,-1763.016028423
CC(C)(CCC#C)OC,1.932,88.77,-0.2487,0.0622,0.3109,1642.4648,0.201205,41.722,-2142.318236036,-2155.561185972,-2168.60207801,-1989.4633187261
CC12CCC1(CC=O)N2,3.1658,80.77,-0.2238,-0.0233,0.2005,1333.5966,0.169193,34.2,-1909.3141041921,-1921.2367751921,-1932.498679215,-1775.0560436061
c1cc([nH]c1)OCC#N,3.8867,71.64,-0.1984,0.0041,0.2025,1244.2598,0.113767,29.303,-1581.643337099,-1589.927083408,-1598.224007406,-1479.654926838
CC(O)(C#C)C1CC1,1.1045,73.45,-0.2637,0.0352,0.2989,975.3184,0.150923,33.905,-1732.116857754,-1742.502131704,-1752.578671226,-1612.656086897
COC(CO)CC(C)=O,4.0948,75.51,-0.2427,-0.0144,0.2283,1397.3191,0.179103,38.281,-1939.3811979271,-1951.178367127,-1963.033267155,-1799.4448084
CC1OC1(C)C(=O)C=O,2.0441,70.06,-0.2492,-0.1008,0.1484,1215.9006,0.131154,34.353,-1684.2950243731,-1693.1403912371,-1702.6233072451,-1570.2440086051
CC1N=COC(=O)C1C,2.3214,72.39,-0.2747,-0.0265,0.2482,1086.3796,0.147662,31.87,-1783.9785940771,-1794.613616609,-1804.689528622,-1661.621241676
Cn1nc(c(n1)N)N,0.5994,66.25,-0.1901,0.0173,0.2075,935.8559,0.120995,28.943,-1382.412994653,-1390.650305296,-1398.947856803,-1281.458719224
N=COC1CC(=O)CO1,3.6043,67.36,-0.2573,-0.0349,0.2224,1288.1084,0.123489,29.678,-1587.113960561,-1596.08796677,-1604.977886773,-1478.601966736
CCCCOC(=O)C#N,4.6837,75.83,-0.3139,-0.0669,0.2469,2060.6758,0.145623,34.251,-1775.925143571,-1785.5523866491,-1795.6282986621,-1655.882044362
CC1CC(C=O)C1=NO,2.2231,76.64,-0.245,-0.0271,0.218,1215.4439,0.145005,33.889,-1725.1295450391,-1735.1734540931,-1745.2493661061,-1604.2110707751
CC1=CC2OC2C1C=O,2.885,74.28,-0.243,-0.0333,0.2097,1092.9563,0.134614,30.476,-1735.9189347851,-1745.8360870211,-1755.3190030291,-1620.757228087
C1OC2CC3CC12CO3,1.0687,73.53,-0.2438,0.0758,0.3195,921.0787,0.162807,27.528,-1843.518530524,-1856.3379118851,-1867.006819903,-1713.1359655221
C1CC=C(C1)C#N,4.536,65.88,-0.2596,-0.039,0.2206,790.5964,0.11553,22.929,-1450.717976812,-1459.207546073,-1466.912729084,-1358.728922466
CC(=O)C(=O)C#N,3.8243,49.26,-0.2845,-0.1344,0.1501,735.6062,0.063859,23.724,-1091.2312484011,-1095.51148729,-1100.844686281,-1026.655552229
Cc1coc(c1C=O)C,2.7733,78.56,-0.229,-0.0447,0.1842,1193.6742,0.134648,32.023,-1774.2490670321,-1783.720060369,-1793.202976377,-1659.352169132
CCC(C)C1OC1C=O,2.9428,80.26,-0.259,-0.0427,0.2164,1418.1842,0.179208,36.657,-1982.8142333621,-1994.9747302731,-2006.829630301,-1842.581032078
CC1CCC=CC1(C)O,1.2273,86.51,-0.2434,0.0149,0.2582,1140.7058,0.205689,37.64,-2178.7633312471,-2193.2506315301,-2206.291523568,-2023.6474990101
CN=c1cnoc(n1)F,0.8252,67.56,-0.2647,-0.0696,0.195,1143.2044,0.087969,27.106,-1307.887515777,-1314.630099982,-1321.74103197,-1218.32754877
CC1CC=C(C)C11CC1,0.2072,91.83,-0.2124,0.0341,0.2465,1180.3356,0.20589,36.215,-2223.9577844451,-2238.6414950451,-2251.681759574,-2069.1575892351
C1OC11CCC11CO1,3.1722,64.86,-0.2587,0.0468,0.3056,842.586,0.129292,27.012,-1547.329889961,-1557.0355716641,-1565.925491667,-1440.4707548421
CN1CC(CCO)C1=O,3.8165,77.78,-0.245,0.0331,0.2781,1570.1307,0.170162,35.124,-1887.18939187,-1898.6313909761,-1909.893294999,-1753.171667231
CC1OC1C(C)(C)O,2.6939,71.25,-0.2522,0.062,0.3142,1022.7942,0.173846,35.355,-1827.9807801751,-1839.842582802,-1851.105114334,-1695.286472017
CC1OC(CC#N)C1C,5.6288,79.69,-0.2594,0.035,0.2944,1409.4411,0.169747,34.921,-1930.8840985581,-1942.577101264,-1953.839005287,-1796.9253597651
CC12CNC1(C#N)C2N,3.9626,78.17,-0.2219,0.0068,0.2287,1078.7822,0.147951,33.687,-1731.5483346,-1741.8062242231,-1751.881508727,-1609.473361249
OC1CC2C3CC2(O)C13,2.8723,74.37,-0.2478,0.0664,0.3142,970.7184,0.160982,30.69,-1840.1356295051,-1852.378330095,-1863.047238113,-1710.3310002921
ON=C1CCC(O)C1O,2.1691,71.29,-0.2529,-0.0088,0.244,1246.9759,0.147086,34.016,-1679.131880321,-1689.4926814201,-1699.5685934331,-1556.859241635
CC1OC(=O)C1(C)O,3.4833,60.56,-0.2586,0.0042,0.2628,880.9209,0.128149,30.732,-1555.2923516621,-1564.174114048,-1573.06466156,-1448.515420222
OC1C2C3CN2C13,1.4202,57.36,-0.2329,0.0613,0.2943,607.5551,0.114416,21.637,-1304.7982889701,-1313.797395539,-1321.50257855,-1211.697916185
CCC(C#C)C(C)CO,0.9924,88.19,-0.2557,0.0527,0.3084,1580.8545,0.20238,41.525,-2144.353875232,-2157.6125128931,-2170.653404931,-1991.3665535231
NC1=NC(O)=NC(=N)O1,2.9572,65.59,-0.2345,-0.0256,0.2089,1052.7456,0.091293,28.105,-1335.56505524,-1342.342779949,-1349.453711937,-1245.24140978
CN=C1C=CNC(F)=C1,4.7225,79.96,-0.1926,-0.0129,0.1796,1279.3687,0.124325,30.621,-1627.435806374,-1636.490133735,-1645.380053738,-1518.379762246
C1CC2(O1)C1CC2OC1,2.9166,74.53,-0.2249,0.0792,0.3041,999.1712,0.161229,28.605,-1834.617942868,-1847.032580924,-1857.701488942,-1704.928775311
CC12CC3OC1C3C2O,0.6509,73.39,-0.236,0.0636,0.2996,970.8498,0.159977,30.872,-1835.0961047261,-1847.208283444,-1857.877191462,-1705.406937169
CC(=O)OC(=N)CCO,1.947,70.17,-0.2754,-0.0041,0.2713,1590.2926,0.144189,35.485,-1719.6281736361,-1729.009433186,-1739.085345199,-1599.720616371
C1C=CC2N=COC12,1.7996,64.8,-0.247,0.0088,0.2557,743.443,0.122305,22.903,-1543.350227883,-1553.010728938,-1561.308280445,-1441.848137097
CC12C3CC1CC2C3,0.3286,77.92,-0.25,0.0868,0.3369,808.7068,0.179038,28.294,-1921.02467715,-1934.5104730691,-1945.773004601,-1786.83815259
Cc1c(c[nH]c1N)N,1.0247,71.9,-0.1692,0.0618,0.231,961.5385,0.143053,32.521,-1621.879214179,-1631.358992642,-1640.842536159,-1508.70106343
CC1(CC1(C)C=O)C=O,3.9764,78.07,-0.2442,-0.0439,0.2004,1185.4695,0.155241,35.968,-1872.3632367271,-1882.9041329091,-1893.573040927,-1744.8640755801
C1CC1C1COCCO1,0.3251,79.45,-0.2311,0.0925,0.3235,1354.87,0.184085,32.118,-1975.8313132101,-1989.2894987331,-2001.1443987611,-1833.804691204
C1CC2CC3NC3C2O1,2.075,76.39,-0.2232,0.0706,0.2937,969.8639,0.175462,28.659,-1921.1181759911,-1934.452114732,-1945.713391246,-1784.7077595351
OCC(=O)CC1CCO1,1.7326,72.03,-0.25,-0.0307,0.2194,1642.3131,0.157259,33.318,-1806.6530042831,-1817.545933014,-1828.214841032,-1679.68471575
Cc1coc(=O)[nH]1,5.1359,52.05,-0.2139,0.0278,0.2418,700.8791,0.090834,22.67,-1238.070864437,-1244.815331169,-1251.33452217,-1158.727371459
OCC1(O)C2OC(=O)C12,3.1292,61.53,-0.2632,-0.0053,0.2579,1100.1992,0.111172,30.367,-1497.0149633231,-1505.2943170691,-1513.591241067,-1394.2779348251
CC1(NC1CO)C#N,2.3822,66.52,-0.2685,0.0103,0.2787,1097.0117,0.129933,30.598,-1528.9953319991,-1537.8206185751,-1546.710538578,-1422.556000401
C1COc2c1oc(=O)[nH]2,4.5539,63.75,-0.1952,0.0342,0.2294,1068.9148,0.103041,26.312,-1469.5808973521,-1477.6199151511,-1485.323843144,-1372.7882616111
Cc1c(cnnc1N)O,5.4832,75.46,-0.2205,-0.0252,0.1953,1088.6456,0.125332,31.383,-1598.494463785,-1607.570753961,-1616.460673964,-1488.73372705
CC1NC1(C)C(=O)C#C,2.7554,81.61,-0.2536,-0.0658,0.1878,1256.2138,0.144588,35.64,-1778.5129906871,-1788.336016573,-1798.411928586,-1657.4633670421
CCN=c1[nH]cc(o1)O,1.9695,74.33,-0.1807,0.051,0.2318,1377.9248,0.134853,33.299,-1648.4033921,-1657.672327539,-1667.155243547,-1533.696629427
CC(C=O)C1(CO1)C#N,1.8855,69.49,-0.2749,-0.0516,0.2233,1145.116,0.121232,32.434,-1620.4120981371,-1628.8244837911,-1637.713776285,-1512.425329345
COC(C)C(C)CCO,0.6237,86.46,-0.2485,0.0796,0.3281,1875.4403,0.225707,42.415,-2231.4791073191,-2246.1948208781,-2260.421704926,-2065.5337247601
O=C1NC(C#C)C2CC12,3.5685,74.64,-0.2442,0.0233,0.2674,1103.391,0.125009,30.117,-1672.221123704,-1681.533984773,-1690.423277267,-1563.1399792161
CCCCC1CC1C=O,3.4082,89.04,-0.2438,-0.0152,0.2286,2129.6205,0.203999,37.614,-2169.5646768161,-2183.4100353921,-2196.45092743,-2016.605593012
CC12OCC3CC1(O)C23,0.4396,74.45,-0.2165,0.0726,0.2891,985.5743,0.159378,31.784,-1844.7961388481,-1856.7206923751,-1867.389600393,-1715.204862695
Cn1cccc1CC#N,3.331,79.61,-0.2144,0.0202,0.2346,1181.5081,0.13715,31.004,-1772.482001688,-1782.1920759541,-1791.674991962,-1657.59639895
CC(C)C(C#N)N(C)C,3.9094,86.65,-0.2324,0.0301,0.2625,1342.9103,0.20355,40.097,-2118.624751214,-2132.1243523311,-2145.165244369,-1964.8285704041
N=COC(CC=O)C#C,3.852,74.61,-0.2571,-0.0352,0.2219,1490.4443,0.120021,33.749,-1599.878748639,-1607.8048148181,-1616.694107312,-1493.264969539
N=C1CC(=O)C(N1)C#N,3.2272,68.86,-0.2633,-0.0615,0.2018,1113.0503,0.101137,29.078,-1476.934675323,-1484.306023546,-1492.009951539,-1381.368819677
N1C=CC=CC=CC=C1,0.3589,88.14,-0.2004,-0.0326,0.1678,1026.1334,0.149403,30.632,-1830.523446643,-1841.741425036,-1851.817337049,-1707.729347978
CC1N=COCC2NC12,3.2641,76.85,-0.2338,0.0298,0.2636,1073.0849,0.161151,30.968,-1798.3554527761,-1810.1752123,-1820.844120318,-1669.088598776
CC(=O)OCCCCO,3.267,77.2,-0.2656,0.0193,0.2849,2431.1073,0.179412,37.81,-1959.3146488211,-1970.8501467681,-1982.705046796,-1820.649592528
C1C=CCOCC1=O,2.3983,66.5,-0.2337,-0.0159,0.2177,870.1036,0.131245,26.714,-1595.7258940771,-1605.5056218421,-1614.396169354,-1488.497156157
CC1COC1=NCCO,4.1907,79.76,-0.2444,0.0189,0.2633,1613.9722,0.170299,34.453,-1872.1731015,-1883.869241751,-1895.131145774,-1738.189889856
CC(C)(O)C1CCC1=O,3.77,78.91,-0.2358,-0.0179,0.2179,1209.1064,0.179077,37.724,-1997.4176228101,-2009.743154588,-2021.598054616,-1856.583895413
O=CN1CC2C3CC2C13,4.2189,78.43,-0.2319,0.0363,0.2682,1121.7911,0.150331,27.403,-1791.509329586,-1803.152759081,-1813.228671094,-1668.710210849
CC(O)C1=NC=CN1C,2.4136,78.18,-0.2175,0.021,0.2386,1186.1395,0.159915,33.722,-1840.072251096,-1851.199240684,-1861.867521193,-1711.576605657
CC1NCC(=O)N2CC12,4.4432,76.22,-0.2288,0.0026,0.2314,1103.5419,0.161059,31.294,-1813.675457502,-1825.499609589,-1836.168517607,-1684.213448203
C1CN1C1COC=NC1,2.4012,76.45,-0.2436,0.0268,0.2704,1256.9366,0.161374,30.121,-1799.14360408,-1811.038037175,-1821.706945193,-1669.878632607
COCC12CCC1(C)N2,2.4681,84.12,-0.2112,0.076,0.2873,1348.5291,0.193369,36.009,-2022.1000618161,-2035.568287483,-2048.015556007,-1874.145362287
Cc1coc(n1)CN,1.714,66.83,-0.2314,0.0111,0.2424,1066.6708,0.131598,28.505,-1561.6734906831,-1570.825081939,-1579.715001942,-1455.126855046
OC12CC1CC(=O)C2,2.4195,64.05,-0.2415,-0.019,0.2225,877.8602,0.130184,27.918,-1596.9388689741,-1606.6941238881,-1615.584043891,-1489.486110341
C1C2C3C4C1C=CC2N34,1.815,76.79,-0.2206,0.0112,0.2318,793.8208,0.152756,25.131,-1834.9360899311,-1847.4686996791,-1857.544611692,-1710.7495487951
COC1C2CCC=CC12,0.8756,83.96,-0.2132,0.0278,0.241,1085.051,0.184235,32.542,-2032.220526968,-2045.6354143701,-2057.490314398,-1890.156254422
C1CN(C(=O)CN1)C=O,5.5627,70.45,-0.2267,-0.0312,0.1955,1154.1884,0.137657,29.891,-1664.389811384,-1674.349006723,-1683.831922731,-1548.7016246351
NC(=O)C(C=O)N1CC1,3.1317,70.11,-0.2468,-0.0317,0.2152,1180.9983,0.134222,32.978,-1641.668965512,-1650.983709108,-1660.465997607,-1526.71684682
CCC1(CC1C)C#N,4.2696,76.54,-0.277,0.0389,0.3159,1061.6945,0.164522,32.94,-1837.776195665,-1848.9816238781,-1859.651159405,-1711.9142054991
CC1=CCCN1C(=O)C,3.2248,84.62,-0.1994,0.0117,0.2111,1229.8798,0.170659,34.255,-1960.953702329,-1972.817387483,-1984.078663997,-1826.611555537
CC(C)(C)c1cnoc1,3.3422,79.71,-0.2537,-0.0077,0.246,1236.5215,0.169934,34.472,-1929.8587488521,-1941.9320220121,-1953.193926035,-1794.8344997771
c12c(nc([nH]1)O)nn[nH]2,6.4198,61.82,-0.2153,0.0003,0.2156,993.5937,0.080713,25.31,-1228.980769063,-1235.476114722,-1241.994050705,-1144.3592978861
OCC1CC=CC2CC12,1.5848,83.33,-0.2208,0.0264,0.2472,1245.7521,0.184274,33.24,-2036.7178839711,-2050.0675104371,-2061.922410465,-1894.795428459
OC1CC11OC(=N)C=C1,4.0604,76.74,-0.2335,-0.0413,0.1922,1102.8173,0.124231,30.049,-1623.1869429351,-1632.561299886,-1641.451219889,-1513.6144589
CCOC(=N)CC,1.2804,65.95,-0.2566,0.039,0.2956,1103.4198,0.158861,30.074,-1639.775770859,-1650.35494509,-1660.432112121,-1522.79491557
CC1OC2CCC2=C1,1.3458,75.06,-0.2261,0.0101,0.2362,923.4183,0.154437,27.962,-1748.748983799,-1760.261891422,-1770.338430944,-1628.211407498
C1OC11COCC2NC12,2.5172,71.5,-0.246,0.0603,0.3064,1026.5402,0.14949,29.075,-1717.5341761031,-1728.9284845251,-1739.003769029,-1594.327176516
CC#CCC#N,4.0685,54.4,-0.2693,0.0206,0.2899,822.8323,0.083392,22.357,-1145.062735475,-1150.430447461,-1156.357269966,-1076.81171909
OC1COC(=O)NC1=O,1.3121,59.36,-0.2892,-0.037,0.2522,1081.5246,0.102242,27.982,-1448.1113044261,-1455.827782599,-1463.531710592,-1351.469270845
C(C(=O)C(=O)C(=N)N)O,5.0915,64.98,-0.2549,-0.0807,0.1742,1292.6562,0.109637,33.964,-1475.502072276,-1482.629319498,-1490.926243496,-1374.397822196
C1CC23C1CC1C2CN31,1.7109,83.16,-0.2223,0.0807,0.303,942.5472,0.174049,28.27,-1915.8809858771,-1929.5738597661,-1940.83513628,-1778.9629146401
C1CC1c2nc(on2)N,2.3897,72.29,-0.2346,0.0063,0.2408,1291.7057,0.125853,29.557,-1578.791936203,-1588.05585157,-1596.945771573,-1469.690711427
CCc1cnn(n1)CC,0.5289,82.85,-0.2442,0.0042,0.2483,1451.2104,0.171887,33.231,-1893.943898746,-1905.766795815,-1917.028072329,-1761.000469515
C#CCOC1CC1C#N,4.1974,76.45,-0.2652,0.0174,0.2826,1384.7927,0.121935,32.499,-1642.1716002211,-1650.6831322971,-1659.5730523,-1534.5174111991
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CNC(CO)C(=N)OC,3.2333,77.34,-0.2164,0.0179,0.2343,1434.1046,0.181983,37.189,-1879.7414875491,-1891.842998614,-1903.697271133,-1738.867599576
CCC1CCOC2CC12,1.4462,85.23,-0.237,0.082,0.319,1322.0887,0.207256,34.552,-2161.3097959211,-2176.2131346711,-2189.254026709,-2006.3288781191
CC(=O)c1cn(cn1)C,5.0668,78.47,-0.2331,-0.0272,0.2059,1335.1541,0.135975,31.315,-1731.464875903,-1740.9327316951,-1750.415020194,-1616.817726585
Cc1cnc(nc1)F,3.9833,61.8,-0.2638,-0.0505,0.2132,910.7042,0.096378,23.846,-1375.581931679,-1382.901196655,-1390.012756152,-1289.05408816
O=C1OCC2OC3C2C13,4.8801,64.25,-0.2517,0.0066,0.2584,890.4943,0.114365,25.425,-1555.1072365071,-1564.3849570721,-1572.68188107,-1451.5249533861
C#CC1(CNC1)C#N,3.1594,67.85,-0.2503,0.0053,0.2556,889.1891,0.106958,27.909,-1429.347530308,-1436.9818048021,-1444.686360304,-1335.6905570401
CC1=C(O)C(=N)NC=N1,3.5204,78.5,-0.2006,-0.0213,0.1793,1079.897,0.12625,30.366,-1614.120065394,-1623.335662568,-1632.225582571,-1504.422079559
O=CCC1C2CCCC12,2.6489,81.94,-0.2426,-0.0171,0.2255,1242.9784,0.183514,32.383,-2044.539156147,-2057.701784931,-2069.556684959,-1904.009143106
CC(OC(N)=O)C1CN1,2.1283,71.9,-0.2436,0.05,0.2936,1319.9422,0.158934,35.073,-1776.692587078,-1787.498292058,-1798.166572567,-1648.675731006
OC1CCOCC=CC1,2.2171,79.82,-0.2455,0.003,0.2485,1223.676,0.184002,33.931,-1979.8963165121,-1993.1511891191,-2005.006089147,-1837.6111607981
COCC1OC(=N)C1N,2.0891,74.35,-0.2504,0.0187,0.2691,1474.7031,0.158588,34.373,-1748.0072681611,-1758.745202169,-1769.4141101871,-1620.2100402391
CN1CC1CNC(N)=O,3.1498,76.51,-0.2224,0.0568,0.2792,1396.1792,0.170943,36.205,-1830.214712215,-1841.755857743,-1853.017134257,-1695.76149633
CC1C2OC2CCC1=O,3.5728,74.58,-0.2423,-0.0144,0.2279,1071.9826,0.159778,31.377,-1874.6078364201,-1886.3196643961,-1896.988572414,-1745.812241679
N#CC12C3C4C1CC2N34,3.2126,73.04,-0.2513,0.0046,0.2559,902.6733,0.114868,25.182,-1568.7260643341,-1578.155642077,-1586.452566075,-1465.0396147191
CC1OCC=CC1C#C,1.3339,83.13,-0.242,0.013,0.2551,1132.8384,0.158539,33.601,-1895.9092569341,-1907.3142330091,-1917.983141027,-1767.442476909
C1C2C3C4CC=C3C1N24,0.6477,82.0,-0.2042,-0.0362,0.1681,844.172,0.150656,26.024,-1774.949994585,-1787.2786639081,-1797.354575921,-1650.9353909151
CC1(O)CC(O)C1C#C,2.4324,77.82,-0.2472,0.0489,0.2961,1132.3211,0.155676,37.432,-1832.1072793591,-1842.8326631871,-1853.500943696,-1703.870167628
OC1=NN2C3CC3C2=N1,3.5958,66.74,-0.234,-0.0198,0.2142,974.7366,0.103575,25.127,-1423.41004015,-1431.883294177,-1439.58722217,-1325.872551226
Cc1c([nH]nc1OC)O,1.654,71.8,-0.2072,0.0481,0.2553,1245.2854,0.135067,33.778,-1649.37603105,-1658.3826677271,-1667.8655837351,-1534.672405922
CN=c1oc(no1)C=O,1.6785,66.23,-0.261,-0.1057,0.1553,1345.5145,0.08687,28.022,-1323.333022303,-1329.6187799561,-1336.7297119441,-1234.612034829
C#CC1CCCOC=N1,2.582,79.8,-0.2491,0.0112,0.2603,1252.6641,0.147961,31.808,-1780.2530731441,-1790.9558666481,-1801.031151152,-1658.4585963161
COC1(C)C(C)CC1=O,2.041,79.16,-0.2228,-0.0242,0.1986,1162.0384,0.179161,37.395,-1989.2129426351,-2001.4531331891,-2013.308033217,-1848.2731662171
COC(CO)C(=O)OC,1.9617,69.38,-0.2604,0.0041,0.2645,1416.2346,0.156327,36.234,-1767.4631847061,-1777.652675848,-1788.321583866,-1640.449088016
COC1C2CC1C2C#C,0.86,83.0,-0.2487,0.0432,0.2919,1254.9806,0.158317,32.762,-1851.60963157,-1863.1194016481,-1873.787682157,-1723.267098327
Cc1c(nc(o1)O)NC,2.6537,73.44,-0.1797,0.0373,0.217,1267.3891,0.135524,33.094,-1660.1007873691,-1669.364075227,-1678.846991235,-1544.967946085
O=C1NCC2CN=CN12,4.1324,69.43,-0.2402,0.0057,0.2459,987.1338,0.128779,26.375,-1614.316475711,-1624.185309754,-1633.075229757,-1504.0782046271
CC1NC11CNC1C=O,1.8168,77.03,-0.2358,-0.0299,0.2059,1201.1395,0.1583,33.222,-1787.432403613,-1798.590768651,-1809.259676669,-1659.1488562161
CC12COC1(C)CO2,1.6478,67.28,-0.24,0.0671,0.3071,830.8407,0.152137,30.045,-1693.467950935,-1704.46504616,-1714.541585682,-1573.072191668
CC12CC1C(C)(O)C2O,1.8844,78.43,-0.2461,0.0636,0.3097,1128.7133,0.180363,37.35,-1975.4064896171,-1988.0401283141,-1999.895028342,-1833.583180527
CCC1N2CC2(C)C1=O,1.9947,80.56,-0.2361,-0.0186,0.2175,1287.4064,0.169256,34.621,-1917.338689284,-1929.1753915511,-1940.437295574,-1782.735498748
CC1(C)OCC2OCC12,2.2222,77.15,-0.2434,0.0723,0.3157,1069.1935,0.182818,33.179,-1983.9443770711,-1997.3178488791,-2009.172748907,-1841.508619197
OC(CNC=O)C=O,1.488,60.34,-0.2581,-0.0517,0.2065,1257.836,0.117191,29.336,-1442.7511225481,-1450.680953781,-1458.978505288,-1343.536302067
CCC12NC1CC2(C)O,0.6628,82.11,-0.2217,0.0739,0.2956,1157.4669,0.192609,37.532,-2029.921333992,-2043.3682243531,-2055.816120386,-1881.640329783
C#CC1=NCCCCO1,2.1428,83.11,-0.246,-0.0304,0.2156,1236.1729,0.147992,31.85,-1784.338784243,-1795.0641680711,-1805.140080084,-1662.284518689
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NC(=O)OC1CCC1=O,2.318,67.36,-0.2455,-0.0273,0.2182,1331.8535,0.123096,31.635,-1604.947766341,-1613.626215811,-1622.516135814,-1496.841770839
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c1c(nnn1C=O)C#N,5.0014,67.93,-0.3011,-0.1004,0.2007,1257.4512,0.066301,24.884,-1224.827914501,-1230.111540281,-1236.036480259,-1148.017047847
CC1(CC(N)=O)CCO1,3.9162,75.15,-0.2349,0.0333,0.2682,1251.1163,0.170288,35.173,-1893.4243212941,-1905.2679261601,-1916.5298301831,-1758.6943739401
CC12C3C(CN13)OC2=O,3.6003,67.95,-0.2614,-0.0076,0.2537,910.6311,0.125305,27.597,-1622.04173901,-1631.8528422251,-1640.742134719,-1511.8944567311
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Cc1c(c(no1)N)NC,3.4736,75.71,-0.2231,0.0118,0.2349,1199.6556,0.147525,34.235,-1697.310188542,-1707.3384098711,-1717.4143218841,-1575.448568251
COC1CC2CC(C2)O1,0.5368,78.3,-0.2501,0.0884,0.3386,1118.2773,0.184427,31.636,-1978.4706160641,-1992.112661724,-2003.967561752,-1835.941359349
OCC12OCC1CC2=O,2.7622,68.12,-0.238,-0.0406,0.1974,1036.6454,0.134834,30.867,-1668.0632490701,-1677.920160442,-1687.40307645,-1552.651166281
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CCC#CC1CO1,2.098,67.62,-0.2459,0.0276,0.2735,1214.2296,0.123638,26.693,-1456.462821707,-1464.8306542221,-1473.128205729,-1360.6936531451
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C1CC1C1CC2OC2C1,1.7504,81.32,-0.2543,0.0902,0.3446,1218.4006,0.184287,31.468,-2028.026884321,-2041.7310533721,-2053.5859534,-1885.8502876641
OCC1C2CC3C2C13O,2.662,74.48,-0.2233,0.0602,0.2835,1050.5273,0.159464,32.181,-1820.0867169551,-1831.8851411731,-1842.554049191,-1690.9202643951
CC1OC2C(OC=O)C12,4.5108,68.79,-0.2552,0.0078,0.2631,1109.877,0.134422,30.538,-1667.7331793361,-1677.613308541,-1687.096224549,-1552.2690133001
N#CC1(CCC1)C1CN1,3.4394,79.1,-0.26,0.0255,0.2854,1134.2955,0.160399,32.119,-1848.268146145,-1859.79862402,-1870.467532038,-1719.6369587621
Cc1c(c(c[nH]1)N)C#C,2.443,86.53,-0.1788,0.0211,0.1999,1182.669,0.135493,35.124,-1748.3800085071,-1757.5642302311,-1767.047146239,-1633.4736979721
CC1=NCC(CO1)C#C,1.2674,80.45,-0.2414,0.025,0.2664,1339.3145,0.14731,32.813,-1795.527269713,-1805.981569653,-1816.057481666,-1673.690122273
CC1C2(C)CCCC12C,0.062,92.52,-0.2426,0.0809,0.3235,1185.7441,0.228726,38.819,-2352.5023755861,-2368.3551354531,-2382.582019501,-2184.9373922981
COC1(C)C(C)C1C#N,4.2712,80.71,-0.2565,0.0315,0.2881,1178.3413,0.168377,36.96,-1927.1039843421,-1938.4405619361,-1949.702465959,-1792.699714159
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C1CC1C1C2CC1C=C2,0.3201,87.48,-0.2209,0.0194,0.2403,1228.9226,0.184654,30.984,-2057.524827393,-2071.4749799721,-2083.329252491,-1915.346975718
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C#CCc1c[nH]nn1,3.7241,63.87,-0.2549,-0.0032,0.2518,991.918,0.096168,25.44,-1331.3450572151,-1338.4766970001,-1345.588256497,-1244.162721809
CCC1(C)CC(C)C1O,1.3986,88.11,-0.2451,0.0644,0.3095,1328.9511,0.227172,41.041,-2289.191737558,-2304.6454017011,-2318.872285749,-2121.8444998931
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CC1C2C3C1C(C#C)N23,1.9054,80.96,-0.2378,0.0277,0.2654,1077.3803,0.147325,30.977,-1787.3376497541,-1798.4489516171,-1808.52486363,-1664.7876520901
COC1CC=CC1,1.0679,65.6,-0.2371,0.0311,0.2682,794.7383,0.148784,25.876,-1613.734147359,-1624.40744794,-1633.891618966,-1502.405265633
N1=CC2=C(N3CC2C3)O1,4.4209,70.3,-0.2315,-0.0096,0.2218,895.165,0.11616,23.931,-1503.659656124,-1513.327687287,-1521.624611285,-1399.505084795
c1cc([nH]c1N2CC2)O,0.97,77.08,-0.1653,0.0633,0.2286,1292.9815,0.136758,31.507,-1686.134880761,-1696.02505011,-1705.507966118,-1570.4736768991
CC1CC11CCC(C)=C1,0.2194,95.13,-0.2074,0.0349,0.2423,1429.8056,0.205618,36.369,-2225.83089881,-2240.3188266021,-2253.35971864,-2071.5295732551
NC=[NH+]CC(C=O)=N[O-],8.4782,78.21,-0.2252,-0.0653,0.1599,1616.996,0.122453,33.044,-1494.928495898,-1503.1400786721,-1512.029998675,-1386.714568848
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CNC(=O)CCN1CC1,2.3688,81.89,-0.2289,0.0357,0.2646,1915.9171,0.181731,35.985,-1939.8995203611,-1952.0549972,-1963.909897228,-1800.14134339
CC1CCC11CC1CO,1.458,86.74,-0.2545,0.0765,0.331,1421.3205,0.204657,37.29,-2146.7647648101,-2160.9514882821,-2173.991752811,-1992.8430822001
CC1N2CC1(O)C2C=O,3.8935,74.04,-0.2493,-0.0337,0.2156,1093.8243,0.145938,32.694,-1702.5749890521,-1713.110237653,-1723.185522157,-1580.270974916
CCC(C)OC(=N)CO,2.3909,80.41,-0.2543,0.0384,0.2926,1627.1604,0.191415,39.413,-2009.8786965321,-2022.378048303,-2034.825944336,-1863.392995572
CC1COC(=N)C(=N)O1,4.757,72.46,-0.2591,-0.0413,0.2178,1151.7186,0.136913,30.684,-1651.77311543,-1661.7210156071,-1671.2039316151,-1535.8238849371
N#CC1CNC1C1CO1,5.3967,72.26,-0.2456,0.0214,0.2671,1089.0614,0.136863,29.947,-1662.145211691,-1672.0893468141,-1681.572262822,-1546.70300847
CC1C=C(C)CN1C=O,4.1372,83.62,-0.2334,0.0119,0.2453,1321.4486,0.170464,34.142,-1957.6134719221,-1969.5342603951,-1980.796164418,-1822.8797595141
CC1C2C3NC3C(C)N12,2.115,81.69,-0.2082,0.0706,0.2788,1015.0009,0.184358,32.799,-1956.638950445,-1970.2050675161,-1982.059967544,-1813.7451110011
COCC1CC(C)C1O,1.385,82.27,-0.252,0.0589,0.3108,1503.9653,0.204111,38.082,-2096.9098022691,-2110.7727310971,-2123.813623135,-1943.1795099041
CCN1CCOC(=N)C1,3.2383,81.73,-0.2258,0.024,0.2498,1350.2772,0.183957,33.603,-1942.988119659,-1956.0227366071,-1967.877636635,-1801.085116926
CC12C3C4C3C1(O)C24,1.102,67.95,-0.2155,0.0734,0.2889,764.2162,0.12918,27.634,-1566.6088489681,-1576.4971357901,-1585.387055793,-1459.005488175
CC(N)C(=O)OCC#N,3.4073,69.7,-0.2575,-0.0102,0.2473,1415.5227,0.134418,34.345,-1660.690645829,-1669.488949518,-1678.971865526,-1547.14853986
CNC(=O)C1(CC1)O,2.9394,66.46,-0.2379,0.0341,0.272,1025.779,0.141262,31.568,-1612.613416285,-1622.255719579,-1631.739263096,-1499.550099683
CNC(=O)c1ccoc1,3.0238,73.19,-0.2366,-0.016,0.2206,1337.5246,0.125042,30.175,-1661.6344193651,-1670.480413738,-1679.370333741,-1553.468182999
CC1(CC2CN2C1)C=O,2.0912,78.57,-0.236,-0.0229,0.2131,1158.3015,0.17105,32.623,-1921.5298218951,-1933.9701878201,-1945.232091843,-1786.0518838131
C1Cn2c1nc(c2O)O,1.5659,69.38,-0.1767,0.0282,0.2049,1065.4307,0.113481,29.463,-1509.043055835,-1517.361942648,-1525.658239137,-1405.985370238
CCC1COC2C(O)C12,1.0496,77.09,-0.2346,0.0753,0.3099,1201.2296,0.182997,33.941,-1975.7880150891,-1988.843339834,-2000.6982398621,-1834.041889606
CCNC(C)C(=O)C#N,4.3512,78.23,-0.2421,-0.0807,0.1614,1479.7644,0.156608,36.564,-1821.937240996,-1832.076531418,-1842.745439436,-1695.675527597
C#CC12CC1C1CCC21,0.9179,86.98,-0.2213,0.0358,0.2571,1126.7212,0.159528,31.621,-1911.941484375,-1923.9959322651,-1934.664840283,-1782.8980235791
OCC1CCC11CC1O,2.1999,79.02,-0.2505,0.0708,0.3214,1306.7427,0.181443,35.9,-1962.331712093,-1974.996098731,-1986.850998759,-1821.209958065
O=CNC1C2CC=CC12,3.8948,78.91,-0.2288,0.0035,0.2322,1203.9132,0.149254,29.95,-1813.69553779,-1824.7629140231,-1834.838826036,-1691.6958655191
O=C1CN2C1CNC2=O,2.9926,65.31,-0.2561,-0.0425,0.2136,993.6307,0.114204,27.311,-1537.0945906621,-1545.734762083,-1554.031686081,-1434.32869675
C1C2C3C1OCCN23,0.981,66.54,-0.2193,0.0863,0.3056,725.9958,0.145552,24.396,-1617.6190555781,-1629.028424216,-1638.511967733,-1502.4981369651
CC1CCOC11CC1,1.6066,74.6,-0.2199,0.0864,0.3063,931.0856,0.177563,30.589,-1886.1188615161,-1898.9125150081,-1910.17504654,-1753.128996619
NC1(CC2CC1C2)C#N,3.0619,79.04,-0.2653,0.0344,0.2998,1030.7304,0.162452,31.046,-1866.18039055,-1878.2530362011,-1888.921944219,-1736.492478011
CC1C2C3CN2C1C3O,2.6751,77.89,-0.2251,0.0723,0.2974,1013.742,0.173081,30.828,-1889.250131426,-1902.310476243,-1913.572380266,-1752.7644138901
CCNC1(CCC1)C#N,4.3649,83.57,-0.2369,0.0295,0.2664,1386.9046,0.182506,35.676,-1988.861537595,-2001.439327991,-2013.294228019,-1847.7667664541
CC12COC3C(CC13)C2,1.4992,80.34,-0.2329,0.0831,0.3161,953.9379,0.185778,30.032,-2038.7133625911,-2052.964091981,-2064.8183645,-1895.439252693
CC(CC=O)C1CCO1,3.7155,80.0,-0.2456,-0.0173,0.2283,1579.0203,0.180418,34.98,-1983.9362194541,-1996.347719965,-2008.202619993,-1843.795261993
N=C1OCCCOCO1,2.9177,69.08,-0.2577,0.0324,0.2902,1044.0251,0.14967,29.962,-1699.872307789,-1710.9578817831,-1721.033793796,-1576.9589824141
CCCCN1CC(=O)C1,2.7576,84.88,-0.2286,-0.0222,0.2064,2032.767,0.192213,36.071,-2048.86708572,-2062.1276059081,-2074.575501941,-1901.828549331
CC1NC11COC1=N,1.6546,67.31,-0.2551,0.0135,0.2686,936.3117,0.130958,27.916,-1522.9486552751,-1532.434708828,-1541.32525634,-1415.549862416
C1CC(=NC2CC2)OC1,2.7065,85.77,-0.2214,0.0326,0.254,1516.2206,0.172257,31.716,-1931.822224513,-1944.285808271,-1955.547712294,-1796.920339693
CC1N2C(=O)C=CC12C,4.4499,78.22,-0.2449,-0.05,0.1949,1033.1107,0.147193,31.868,-1814.307986574,-1825.082943613,-1835.158855626,-1691.818857283
CCC1CC2(CO2)C1,1.9242,75.74,-0.2565,0.0776,0.3341,1235.1454,0.17625,31.337,-1872.95748775,-1885.510805295,-1896.773336827,-1740.158385589
CC1CC(C#C)C1=NO,0.8857,81.99,-0.2463,0.0,0.2464,1250.39,0.14484,35.239,-1747.4914557631,-1757.4889291511,-1767.564841164,-1626.4437146451
CC1(CC#C)CC=CC1,0.5936,88.55,-0.2374,0.0263,0.2636,1241.2193,0.181474,35.773,-2080.92024544,-2093.8387732231,-2105.693045742,-1939.6133762571
OC(C#C)C(C=O)C#C,2.6773,74.21,-0.253,-0.0355,0.2174,1262.0654,0.107314,35.159,-1563.6118659841,-1570.671969743,-1578.968893741,-1463.101239418
CC1C2C=CC3N2C13C,1.7567,82.18,-0.2075,0.0035,0.211,998.3081,0.171869,31.841,-1959.1169834861,-1971.9156570501,-1983.177561073,-1823.1094278081
COCC(C=O)C(C)O,2.6257,76.12,-0.2525,-0.0347,0.2178,1499.5197,0.179254,37.781,-1934.8625056181,-1946.7349758981,-1958.5898759261,-1794.6951927791
CNC(=O)C1(CN1)C#C,3.3289,77.44,-0.251,0.0102,0.2612,1226.4,0.134818,34.12,-1672.740073647,-1681.894802448,-1691.377718456,-1558.027663393
C#CC1CC2NC12C#C,1.8642,83.55,-0.2289,0.022,0.2509,1132.6977,0.122549,32.334,-1654.3044867361,-1663.2722178551,-1672.161510349,-1545.6669911111
CC12CC(O1)C(=N)OC2,3.6853,73.38,-0.2514,0.0179,0.2692,1037.6115,0.148646,30.275,-1751.0462942481,-1762.196501669,-1772.272413682,-1627.959776389
CCC(CC)CC(=O)C,2.4372,89.8,-0.2417,-0.0076,0.2341,1686.1776,0.225378,41.821,-2312.869534655,-2327.6285463351,-2341.855430383,-2147.6595926441
C1CC2C1C1CC=CC21,0.1627,85.36,-0.2318,0.0257,0.2575,980.3364,0.186079,29.374,-2079.484504848,-2093.7923375571,-2105.647237585,-1936.6327085071
N=C1OCCOCCO1,3.5868,69.72,-0.2448,0.0413,0.2861,1023.167,0.149351,30.037,-1696.9129753451,-1708.0205121541,-1718.096424167,-1573.794454527
CC1(CO)CC2NC2C1,0.8788,80.93,-0.2361,0.0691,0.3052,1212.4309,0.195335,35.091,-2041.1117019891,-2055.083817383,-2067.531713416,-1892.516315771
CC1CN1C(N)=O,3.2097,58.11,-0.2434,0.0445,0.2879,733.8474,0.125231,26.881,-1399.323107185,-1408.0285395421,-1416.326718558,-1300.722618015
C(CC(=O)N)COC=O,6.8647,71.03,-0.2576,0.0098,0.2674,2095.9911,0.145219,34.996,-1735.6729512571,-1745.014050231,-1755.089334735,-1616.4907943961
[NH3+]C(CO)C(O)C([O-])=O,5.4441,64.58,-0.2516,0.0134,0.2649,1357.6553,0.14703,35.075,-1662.2857737071,-1672.170295475,-1682.2462074881,-1540.6927272681
CC1(CC(O)C1)C1CO1,3.1189,77.94,-0.2542,0.0763,0.3305,1249.3893,0.181066,35.473,-1965.2527664881,-1978.1154459701,-1989.9703459981,-1823.588217175
CCc1ccc(o1)CC,0.0933,87.8,-0.2018,0.0258,0.2276,1483.4878,0.182276,34.931,-2070.8656687331,-2083.5156226641,-2095.370522692,-1930.4686876001
CC1OC23CC(C2)C13C,1.6264,83.46,-0.2291,0.0677,0.2969,1040.6147,0.181655,33.609,-1952.1949317071,-1965.713985603,-1977.568885631,-1809.622376871
CC#CC1C2C3C1CN23,1.8866,84.75,-0.2287,0.0524,0.2812,1407.9053,0.147823,30.294,-1791.791081127,-1802.6275340481,-1812.702818552,-1671.0018737171
c1cncnc1C#N,3.413,64.61,-0.2822,-0.0904,0.1918,853.942,0.075293,21.261,-1265.427746801,-1271.512074065,-1277.437641552,-1190.375160365
CCN=c1[nH]c(no1)C,3.8358,78.6,-0.2131,0.0105,0.2235,1485.8436,0.146799,33.295,-1705.320340927,-1715.4357860071,-1725.51169802,-1584.045441551
CC(C)(CCCC#C)O,1.7642,88.48,-0.2563,0.0545,0.3108,1913.1832,0.20141,42.03,-2150.495933324,-2163.787201453,-2176.828093491,-1997.551282227
CC1C2CC1C(CO)C2,1.3571,85.4,-0.2604,0.0795,0.34,1317.3559,0.207498,34.768,-2155.3766983261,-2170.2938422741,-2183.334734312,-2000.2244705671
C#Cc1conc1C#N,4.6923,71.21,-0.2719,-0.0705,0.2014,1073.9911,0.065643,26.359,-1293.360054918,-1298.5790472711,-1304.5039872491,-1217.114573873
CC1=CC(=O)NC1=O,1.9621,62.53,-0.266,-0.087,0.179,896.2212,0.095907,25.832,-1405.6433778331,-1412.696578993,-1419.80813849,-1318.218823953
N#CC1C2OCC3C2N13,4.2487,67.55,-0.2566,0.0032,0.2598,884.4188,0.114939,25.696,-1536.5141448371,-1545.720956885,-1554.017253374,-1432.845892983
OC1=CC(=N)C(O)=NN1,5.2636,71.2,-0.2037,-0.0246,0.1791,1105.8303,0.102485,29.77,-1408.9001495431,-1416.5105786951,-1424.2138791791,-1311.938086372
CC1OC11C(O)CC1O,2.5833,71.86,-0.2452,0.05,0.2952,1155.8353,0.157002,35.176,-1788.1094858241,-1799.139839026,-1809.808747044,-1659.532891724
O=CC1CC2(CN2)C=C1,2.1463,80.11,-0.2389,-0.0312,0.2077,1332.9239,0.147942,30.624,-1795.2574408431,-1806.1384469031,-1816.214358916,-1673.464846542
CCOC1(CC1)C,1.0092,68.2,-0.2437,0.0901,0.3337,930.0795,0.169674,30.641,-1729.720400883,-1741.366340414,-1752.03650345,-1605.743447753
CC1CCC2=COC=C12,1.1976,81.14,-0.2141,0.0205,0.2346,1136.1628,0.16197,30.0,-1939.208005443,-1951.3521871201,-1962.021095138,-1809.9781744741
CC12CNC1=CC(=O)C2,4.8841,80.48,-0.223,-0.0186,0.2044,1076.1055,0.148946,30.682,-1805.6835028781,-1816.831827772,-1826.907739785,-1682.844223565
CCOC12CC1CC2,0.812,76.06,-0.2401,0.0981,0.3382,1164.3412,0.176417,31.195,-1866.8888482111,-1879.42710554,-1890.689637072,-1734.212737814
CCC(C)C1CC2OC12,1.7316,85.19,-0.2492,0.0774,0.3266,1442.9564,0.204555,36.355,-2143.9491319271,-2158.3385408061,-2171.379432844,-1989.7595029741
CCC12CN(C1)CCO2,0.3618,81.17,-0.2076,0.0777,0.2853,1146.2807,0.195821,33.238,-2031.093520804,-2045.395078423,-2057.842974456,-1881.9829496971
OC1C=C2CC3C1C23,0.6404,71.45,-0.2112,-0.0306,0.1806,760.2856,0.131213,25.697,-1567.550739977,-1577.839377541,-1586.729925053,-1459.639899774
c1c2c(on1)CCC2=O,2.5631,68.98,-0.2533,-0.0399,0.2134,1016.2032,0.103028,25.198,-1514.9410129261,-1523.2053064561,-1530.909234449,-1418.273251476
CC1CC(N=CO1)C#C,2.3967,78.29,-0.2492,0.0183,0.2675,1159.3208,0.147683,32.34,-1791.100193718,-1801.7515314841,-1811.827443497,-1669.023965349
Cc1c([nH]cc1N)C,1.733,76.23,-0.1686,0.0581,0.2267,991.8765,0.153798,32.985,-1742.109938579,-1752.3559055311,-1762.432445053,-1622.7966323371
CC1CN1C(=O)CC#N,3.1201,73.87,-0.2638,-0.016,0.2478,1196.07,0.134679,32.555,-1699.883602951,-1709.169481133,-1718.652397141,-1585.405881063
CC1(C2(CC2)CCO1)C,1.3746,84.7,-0.2374,0.0812,0.3186,1110.8057,0.205432,36.402,-2165.5825047021,-2180.281275518,-2193.322167556,-2010.486752753
CC1CC1CNC=O,3.842,74.11,-0.245,0.0353,0.2803,1376.9535,0.165269,31.895,-1786.4164665421,-1797.654525223,-1808.323433241,-1661.1531199621
C1C2C3C4C5C4C(C23)C15,0.1068,79.23,-0.2341,0.0861,0.3202,804.2069,0.164562,25.201,-1951.981578647,-1965.4792972371,-1976.147577746,-1821.3517750991
CC(O)C1=NC=CN=N1,3.6305,73.21,-0.2487,-0.0839,0.1648,1148.5982,0.12472,29.553,-1584.4671275991,-1593.631269035,-1602.521189038,-1475.2836991441
C1CN(C1=O)C(=O)N,1.6357,59.98,-0.2629,-0.0131,0.2498,897.059,0.107847,27.173,-1408.82673099,-1416.424609962,-1424.128537955,-1315.083788989
CC1=CC(CC1)C1CC1,0.3269,93.64,-0.2246,0.0338,0.2584,1554.1558,0.206474,35.21,-2222.324378518,-2237.0005590101,-2250.040823539,-2068.0782737551
CCC(O)CCN1CC1,1.0223,87.27,-0.2303,0.0719,0.3021,2061.1326,0.21564,39.173,-2158.7595993451,-2173.303375438,-2186.937263481,-1998.9098392121
OC1C=CC2=NOC=C12,2.2117,69.4,-0.2529,-0.0428,0.2101,997.6037,0.102978,26.039,-1491.0429601701,-1499.308508718,-1507.012436711,-1394.1505504981
CC1=C(N)ON=NC1=O,4.7446,64.71,-0.2382,-0.0395,0.1987,1507.9254,0.094691,35.97,-1455.027081115,-1459.970597017,-1467.673897501,-1364.973892034
CN1CC(=O)C1C1CC1,2.5015,81.14,-0.2281,-0.0208,0.2073,1299.4646,0.169513,33.64,-1911.007123474,-1923.079141616,-1934.341045639,-1776.287843773
N#CC1OC11C2CC1O2,3.6711,67.24,-0.2655,-0.0156,0.2499,1078.3354,0.09998,26.946,-1436.376886126,-1444.349387971,-1452.052688455,-1339.992758744
CC1C2CC(=O)C(C)C12,2.7151,81.33,-0.2367,-0.0133,0.2234,1088.3812,0.182626,34.096,-2056.421666571,-2069.5554299411,-2081.410329969,-1914.5757671571
OC1CCC1CC1CC1,1.3309,85.68,-0.2522,0.0733,0.3255,1525.0839,0.205793,36.11,-2146.2345197051,-2160.694837101,-2173.735729139,-1992.216200709
CC1(CNCC(=O)O1)C,4.024,75.15,-0.2253,0.017,0.2422,1146.3248,0.170896,34.453,-1901.137661922,-1913.2567432391,-1924.518647262,-1765.7143171231
C#CCCCCCO,1.8487,78.3,-0.2585,0.058,0.3166,2030.5733,0.174626,35.314,-1867.5684404581,-1878.9897317671,-1890.252263299,-1736.509420754
C#CC1CN2C=CN=C12,3.6005,78.2,-0.2233,0.0262,0.2495,1112.1969,0.113993,27.777,-1590.9059974481,-1599.5844469181,-1607.881370916,-1488.399892262
CC1OCC(CO1)C#N,2.9024,73.24,-0.2789,0.024,0.3029,1319.6181,0.148486,31.365,-1765.6415260791,-1776.378205069,-1786.454117082,-1643.2145201791
CCC1OC2C3CC1C23,1.4349,81.17,-0.2243,0.0884,0.3127,1160.8466,0.18427,31.23,-2023.0877609821,-2036.885428874,-2048.740328902,-1880.667063324
c1cncnc1N(=O)=O,3.3119,64.54,-0.287,-0.1094,0.1776,1053.4877,0.079255,23.801,-1254.818452138,-1261.310032743,-1267.827968726,-1171.40870084
c1nc(on1)NCCO,4.5569,68.83,-0.2289,0.011,0.2399,1502.2902,0.125428,29.839,-1524.517427775,-1533.4311931201,-1542.320485614,-1415.662814036
CNCC#N,4.1469,43.52,-0.249,0.0208,0.2698,535.2152,0.091346,19.026,-1013.489158391,-1019.60172356,-1025.529173574,-945.224336808
C1CN2C1CC21COC1,2.5371,77.75,-0.2168,0.0592,0.2761,1123.1254,0.172193,30.013,-1880.662670761,-1893.5586082201,-1904.820512243,-1745.0611134061
CC1CCC1C(C)(C)O,1.443,88.37,-0.2548,0.0636,0.3185,1300.8593,0.227325,40.773,-2288.8196247211,-2304.4910344871,-2318.717291026,-2121.0312482291
CC(=O)C(=O)C#CC=O,2.6312,72.64,-0.2672,-0.1164,0.1508,1658.4259,0.084288,31.468,-1432.7492565971,-1438.128891254,-1445.239823242,-1346.2496509831
N#CC1C2CC=CC12,4.1195,69.34,-0.2472,-0.0003,0.247,783.2311,0.120975,25.003,-1585.648099537,-1594.929585156,-1603.227136663,-1484.706374288
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COC12CC(C1)C2,1.0894,64.62,-0.2482,0.0959,0.3441,715.9322,0.149106,25.083,-1577.292189693,-1588.299952571,-1597.784123597,-1465.364664381
C#CC(=N)NC(=N)C#N,4.8281,77.37,-0.264,-0.0729,0.1911,1308.4875,0.088564,31.037,-1376.751608455,-1382.743064387,-1389.853996375,-1288.670680161
CCC1CC1(CC)OC,0.979,89.97,-0.2426,0.0817,0.3243,1545.7076,0.226341,40.98,-2281.0360030851,-2296.2317610291,-2310.458645077,-2114.4229509501
OCCC1CC=CCO1,1.837,80.46,-0.2455,0.0219,0.2674,1562.9139,0.182856,34.268,-1988.3664329941,-2001.2448002011,-2013.099700229,-1847.127334783
COC1(CCC1)CC#C,1.318,84.11,-0.2444,0.0505,0.2949,1255.106,0.180063,36.763,-2005.1604563611,-2017.655415569,-2029.510315597,-1864.3436717071
c1cnc2c(n1)cn[nH]2,1.4259,73.02,-0.2559,-0.0699,0.186,907.6373,0.094686,22.86,-1427.269848009,-1435.235447255,-1442.346379243,-1335.966033491
CC(C)Cn1cccn1,2.2129,85.05,-0.2374,0.0248,0.2621,1412.4181,0.18366,33.953,-2010.785447037,-2023.6882870951,-2035.543187123,-1869.6649480271
c1c(ocn1)C2CC2,2.2922,68.09,-0.2243,0.0057,0.23,933.1164,0.120937,24.556,-1538.370943968,-1547.577756016,-1555.875307523,-1437.6180989281
CC(=O)CN1C2CC1C2,3.0156,80.69,-0.2259,-0.0074,0.2185,1343.7139,0.169615,32.688,-1886.711230012,-1898.972128363,-1910.234032386,-1752.403596215
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OC1CCC1(O)CC=O,2.5498,72.1,-0.2403,-0.022,0.2184,1318.8309,0.156396,35.173,-1807.2968285171,-1818.0573528491,-1828.726260867,-1679.8409654911
OC12CC3OC1C=CC23,0.9499,71.26,-0.2378,0.0061,0.2439,844.5735,0.137747,27.875,-1719.0307850681,-1730.037292928,-1739.520208936,-1601.943253249
CC(C#N)C(C)C#N,6.244,69.0,-0.3271,0.011,0.338,1041.5195,0.129479,31.137,-1612.346097451,-1620.990661435,-1629.880581438,-1506.321549302
CC12OC1COC2=O,4.2085,57.16,-0.2618,-0.0094,0.2524,779.9254,0.106991,25.424,-1425.9345088571,-1434.0613779161,-1441.765305909,-1331.47997165
C1CC1C1CC1N1CC1,1.0884,88.6,-0.2296,0.0837,0.3132,1458.2208,0.194302,34.182,-2062.238047492,-2076.1919651251,-2088.639861158,-1914.4546579201
CCCC1(C)CC1C#N,4.3503,87.8,-0.2785,0.0319,0.3105,1509.163,0.192969,37.681,-2115.3905698281,-2128.4910752211,-2140.938971254,-1968.303715246
OCC12CCC(O1)C2=O,3.5654,67.84,-0.2486,-0.0186,0.23,1023.1318,0.135929,30.286,-1676.6864777481,-1686.797530265,-1696.280446273,-1560.6977141881
O=CC1OC(=O)N2CC12,2.7036,62.24,-0.2738,-0.0552,0.2186,1069.3367,0.100561,26.743,-1458.0968551431,-1465.882986815,-1473.586914808,-1361.97690905
OC1CC1C1CC=CC1,1.4873,83.79,-0.2302,0.0344,0.2646,1361.1336,0.183218,33.522,-2033.168065558,-2046.3677173731,-2058.222617401,-1891.833585979
CCC1(CC1)C(C)C#N,3.998,85.62,-0.2818,0.0364,0.3182,1293.1068,0.193078,37.683,-2111.203202271,-2124.3946964691,-2136.842592502,-1963.882286832
COC(=O)NC(=N)C#C,4.0767,73.24,-0.2614,-0.0408,0.2205,1503.0969,0.110526,33.05,-1514.835591414,-1522.068260148,-1530.365184146,-1414.027525582
NC1(CCC2OC12)C#N,1.3937,71.36,-0.2697,0.019,0.2886,1017.6416,0.137331,30.773,-1688.434701246,-1698.51626084,-1707.999176848,-1572.234467153
CCOCC(C)(N)C#N,4.664,80.48,-0.2584,0.0291,0.2875,1624.9622,0.180218,38.971,-1942.6197718761,-1954.356072703,-1966.210972731,-1802.358960196
CC1C2CC(=O)C1C2O,2.1441,75.29,-0.2324,-0.0089,0.2235,1070.6419,0.159705,32.142,-1865.4480875471,-1877.24337422,-1887.912282238,-1736.1743309481
CCN=C1NC(=O)CO1,1.3967,75.42,-0.2498,-0.0073,0.2425,1489.233,0.136402,31.063,-1676.104776905,-1685.7339025101,-1695.216818518,-1561.404916831
C[NH2+]CC1=C([O-])C=NO1,4.4231,72.28,-0.2175,-0.0051,0.2124,1315.8397,0.137079,30.643,-1625.4453478261,-1635.3242220131,-1644.8065105121,-1509.619736606
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Cc1c(cnn1C)O,1.1842,68.13,-0.2006,0.0291,0.2297,922.2693,0.130406,29.641,-1552.661833934,-1561.559284045,-1570.449204048,-1446.080685302
N#CC1CCN2CCC12,3.1718,78.7,-0.2276,0.0342,0.2618,1092.1384,0.162544,29.648,-1867.64248652,-1879.726427333,-1890.395335351,-1738.386927682
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CCN1C(=O)CN=C1N,3.9489,74.47,-0.2261,0.0073,0.2335,1153.8165,0.148882,32.764,-1743.9566975661,-1754.385269637,-1764.46118165,-1621.678411299
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CC1C2C=CC(=O)N12,4.3519,66.67,-0.2469,-0.0518,0.1952,767.8341,0.119863,25.575,-1533.1519516151,-1542.3035428711,-1550.601094378,-1432.0081684681
CC1(NCC1=NO)C=O,2.4068,74.27,-0.2376,-0.0427,0.1949,1208.6505,0.133116,33.758,-1599.687358394,-1608.892915424,-1618.375831432,-1484.605972848
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CC(OC=O)C1COC1,3.4084,72.98,-0.2578,0.0029,0.2607,1454.2412,0.157236,33.039,-1810.7782484491,-1821.6134463521,-1832.2823543701,-1683.973739765
NC(=O)C(CC=O)C=O,1.3482,66.96,-0.2606,-0.0489,0.2117,1285.7597,0.121121,32.879,-1608.6394017881,-1616.881732503,-1625.771652506,-1501.42823412
CCc1conc1NC,3.4611,78.65,-0.2178,0.0116,0.2294,1288.9433,0.159634,33.533,-1813.622119237,-1824.717105866,-1835.385386375,-1685.2457005081
c1c(cc(=O)oc1N)N,6.2416,75.62,-0.1957,-0.0104,0.1853,1147.6546,0.113628,31.754,-1562.208128351,-1570.4598717011,-1578.75616819,-1459.021803409
CC1C(CC11CN1)=NO,1.4817,80.3,-0.2427,0.0029,0.2456,1303.1957,0.157866,34.296,-1764.5452678561,-1775.7048879121,-1786.37379593,-1636.0489949081
CC12OC1CCC2C#N,4.9642,75.42,-0.2745,0.0328,0.3073,1090.4889,0.148173,31.28,-1815.1237482741,-1825.953926105,-1836.029838118,-1692.779573562
COCC(O)C(C)C=O,4.2348,76.66,-0.2421,-0.0157,0.2263,1704.7879,0.17886,38.135,-1934.2588419601,-1946.033420836,-1957.8883208641,-1794.302999654
OCC(=O)C1CCC1O,2.7421,72.26,-0.2605,-0.0382,0.2223,1303.8324,0.1583,33.704,-1812.4317346641,-1823.6152000621,-1834.28410808,-1684.341460039
O=CC12CCC(CO1)C2,3.1082,74.7,-0.2501,-0.0273,0.2227,1039.0851,0.160984,29.644,-1876.7921952491,-1888.9482995971,-1899.617207615,-1747.4274498451
CC12CC3CN1C2C3O,2.1653,77.27,-0.2319,0.0684,0.3003,993.7058,0.173333,31.14,-1926.241786976,-1939.2625987261,-1950.524502749,-1789.731596589
c1c(c([nH]c1N)O)C=O,4.4516,74.0,-0.1929,-0.0174,0.1754,1240.1244,0.112984,31.628,-1542.0814046851,-1550.042611368,-1558.339535366,-1439.437875028
OCC1=CC2NC1C2=O,3.7809,71.56,-0.2338,0.0017,0.2355,1128.6349,0.124405,29.502,-1599.492203095,-1608.7529809171,-1617.64290092,-1490.3790556481
Cc1c(nn(n1)C)C#C,0.8066,82.68,-0.233,-0.0174,0.2156,1235.3927,0.123446,31.856,-1620.614783544,-1629.08238999,-1637.972309993,-1512.804344781
OCC1NC1C1CCC1,2.2023,83.25,-0.2448,0.0717,0.3165,1598.2001,0.1953,34.691,-2023.960626001,-2037.669187615,-2050.116456139,-1876.507306163
CCC(O)C1NC1CC,2.2293,86.75,-0.2429,0.0712,0.3141,1744.6714,0.215684,40.141,-2165.182781469,-2179.526382191,-2193.160270234,-2005.536961761
CC1OCCC1(O)C#C,2.4429,77.33,-0.2425,0.0306,0.2731,1117.852,0.157064,35.551,-1843.26376187,-1854.188066051,-1864.856974069,-1715.1439943221
C1c2c(nn[nH]2)NC=N1,1.7634,68.53,-0.21,-0.0068,0.2032,957.5529,0.105604,25.153,-1409.954992172,-1418.258818769,-1425.962746762,-1312.426915883
NC1=C(N)C(=O)ON=N1,5.6883,68.63,-0.2246,-0.0781,0.1465,1010.3765,0.089275,29.536,-1285.05058074,-1291.68962596,-1298.799930439,-1194.565037958
CC1C2CC1C2(O)CO,2.1663,79.54,-0.2471,0.0604,0.3074,1256.5487,0.182337,35.281,-1948.4844709901,-1961.5548559511,-1973.409755979,-1806.358702562
CN1C2CC1(C)CC2=O,3.6335,79.33,-0.2146,-0.0062,0.2084,1090.5033,0.170522,33.269,-1919.5782689051,-1932.094563419,-1943.355839933,-1783.629071564
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CC1(C)OC2CC1(O)C2,2.1338,77.41,-0.2352,0.0678,0.3029,1005.5971,0.181627,35.304,-1978.4775186631,-1991.6357548841,-2003.490654912,-1836.017915447
OC12C3OC3C1CC2=O,2.5564,64.55,-0.2434,-0.0348,0.2086,919.9199,0.110652,28.914,-1524.8456149821,-1533.446253336,-1541.742549825,-1421.951081725
CN(C)c1n[nH]c(=O)o1,3.9357,68.8,-0.2087,0.0362,0.2449,1235.4237,0.124324,31.28,-1549.718816724,-1558.30564988,-1567.1955698831,-1440.731171077
C(C(=O)N)C(=O)NC=N,2.3972,71.9,-0.2525,-0.0351,0.2175,1583.9164,0.124656,32.607,-1575.1448538951,-1583.589870017,-1592.47979002,-1466.92151421
C1C(CN1C=O)C=O,3.862,64.32,-0.2496,-0.0414,0.2082,1057.8115,0.118148,26.627,-1482.7642339331,-1491.145871646,-1499.443423153,-1383.2990373611
OC12CC1(OCC2)C#C,1.5248,75.12,-0.2301,0.0304,0.2606,1033.2394,0.13398,32.768,-1702.25621448,-1711.9844865071,-1721.4674025151,-1586.8447592
O=CC1=CC2OCC1O2,1.9508,67.95,-0.2586,-0.0745,0.184,998.5128,0.113845,26.035,-1559.0285402481,-1568.09479028,-1576.391086769,-1455.797034658
CCC1OCC1CCO,2.2109,82.49,-0.2407,0.0754,0.3161,1739.9956,0.204469,37.475,-2099.4505862101,-2113.233821395,-2126.274713433,-1946.435654105
CC1(C)CCC2CC2O1,1.3206,84.69,-0.2335,0.0775,0.311,1141.0338,0.20604,35.89,-2166.0983171,-2180.9633778011,-2194.004269839,-2010.6549251651
CC1CC(C#N)C1(C)O,3.2509,79.78,-0.2717,0.0284,0.3002,1218.5972,0.169294,36.494,-1937.7339868021,-1949.442677233,-1960.704581256,-1802.8019815501
CC1N(C)C11COC1C,1.8923,82.89,-0.2246,0.074,0.2986,1255.3984,0.191857,36.848,-2023.083368419,-2036.338241026,-2048.786137059,-1875.246640582
CC(=O)C12CC1C1NC21,3.7977,77.02,-0.2177,-0.0114,0.2063,1105.0562,0.146648,31.423,-1760.624591624,-1771.531325553,-1781.607237566,-1638.3632481001
CC12CC(C)(C=C1)C2=O,2.3182,81.05,-0.2365,0.0053,0.2418,1049.8569,0.157665,33.498,-1915.1794308151,-1926.5862894171,-1937.255197435,-1786.5551460311
CC12CC3OC(C1)C23O,0.906,74.54,-0.241,0.0631,0.3041,959.9825,0.158917,31.722,-1833.1589844431,-1845.109265839,-1855.7781738571,-1703.535705331
Cc1cc(c(cn1)O)O,2.0303,75.72,-0.2221,-0.0049,0.2172,1184.2956,0.124535,31.351,-1669.684104817,-1678.59285009,-1687.482770093,-1561.315183044
OC1C2C(=O)C1C21CN1,4.7635,69.88,-0.2438,0.0094,0.2532,1041.8245,0.123818,29.852,-1574.6428466951,-1584.067404366,-1592.957324369,-1464.909720356
OC12CC3C(NC13)C2=O,1.4171,67.71,-0.229,-0.0253,0.2037,867.4926,0.126137,27.481,-1600.666272434,-1610.662490804,-1619.552410807,-1490.2384936321
CCc1cnc(=O)[nH]n1,4.7621,74.94,-0.2519,-0.0818,0.1701,1297.2815,0.125609,29.358,-1602.331053811,-1611.505235391,-1620.395155394,-1493.128172577
CC1(C)C2C3CN2C13,1.598,75.64,-0.2269,0.0833,0.3101,863.2318,0.165334,29.024,-1768.3580125401,-1780.7280974571,-1791.397005475,-1640.7684900971
C1CN(C=N1)C(=O)N,1.9387,64.28,-0.2353,-0.0045,0.2308,939.5201,0.1214,26.707,-1460.866679869,-1469.537599231,-1477.834523229,-1360.091872014
C1C(=O)C=C(C1=O)C=O,2.4425,69.39,-0.2538,-0.1255,0.1283,1171.2716,0.087545,27.653,-1468.9803712391,-1475.576118338,-1482.686422817,-1380.372335385
OC1CC1(O)C(F)(F)F,2.861,50.71,-0.259,0.0411,0.3001,1055.1089,0.095399,31.616,-1336.639978157,-1343.738987474,-1351.442915467,-1240.9624259091
COC1CCC=C1C#N,3.6882,81.23,-0.2589,-0.0456,0.2134,1199.7345,0.14793,31.807,-1815.0697825001,-1825.5121597691,-1835.588071782,-1693.633613311
C1CC12COCC23CC3,1.616,81.77,-0.2384,0.0788,0.3172,1073.7259,0.183398,32.507,-2021.3514435791,-2034.793941377,-2046.648841405,-1879.515584309
CN1CC11CCC1C#N,4.9043,80.52,-0.2417,0.0327,0.2744,1170.105,0.159054,32.808,-1848.4808716961,-1859.8080366551,-1870.476944673,-1720.123905746
N#CC12CC(O1)C=C2,4.6716,62.28,-0.2632,-0.0272,0.236,774.7228,0.096316,23.658,-1372.660249775,-1380.443243902,-1387.554803399,-1284.472017442
CC(=O)NCC(=O)C#N,3.1727,69.82,-0.2643,-0.1014,0.1629,1604.1804,0.109663,32.68,-1546.469575122,-1553.558544295,-1561.855468293,-1446.80985076
C1C2CCC=C3CCC123,0.3683,89.04,-0.2132,0.0228,0.236,1070.1772,0.18515,31.255,-2084.242905595,-2098.192430665,-2110.047330693,-1941.6301901831
OC1C2CC(=O)C1O2,3.0731,56.7,-0.2311,-0.0197,0.2113,743.8815,0.107326,25.116,-1399.8207218221,-1408.1747491391,-1415.879304641,-1305.1089059251
OCC1CNCC(=O)C1,3.1636,75.71,-0.2108,-0.014,0.1968,1375.4204,0.172009,33.687,-1883.6376909301,-1895.742967049,-1907.004871072,-1748.520570523
COC(C)C#CC=O,3.8917,73.95,-0.2666,-0.0613,0.2052,1538.7771,0.126662,31.687,-1563.3050140831,-1571.4525909391,-1580.343138451,-1458.846100889
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CC1(CO)CC(CO)C1,0.4175,82.47,-0.26,0.0722,0.3321,1567.4158,0.203982,39.015,-2101.5514863421,-2115.384294738,-2128.424559267,-1947.594663228
CC1CC2C3OC2(C)C13,2.0182,81.45,-0.2213,0.0783,0.2996,1063.0239,0.182688,32.672,-2013.0865225401,-2026.6344418501,-2038.489341878,-1870.6890427151
CCC(=NO)CCOC,1.15,83.36,-0.2424,0.0108,0.2532,1910.8283,0.191182,39.108,-1971.5385241411,-1984.035365876,-1996.4832619091,-1825.237938336
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CC(=O)NCC1COC1,2.8224,76.19,-0.2454,0.0285,0.2739,1611.44,0.169961,34.423,-1882.2791339451,-1893.691640128,-1904.953544151,-1749.6375365431
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CC1OC1C12CC1OC2,2.0301,75.47,-0.2334,0.0698,0.3032,1212.075,0.158109,31.776,-1819.2100868821,-1830.813355801,-1841.48163631,-1690.6667507591
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c1c(=O)c(n[nH]c1N)N,5.0263,74.41,-0.1998,-0.0133,0.1865,1124.8445,0.115103,31.525,-1492.755432231,-1501.00780309,-1509.304099579,-1389.161226439
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OCCOC1C2CC1O2,0.6809,72.58,-0.244,0.0669,0.3109,1463.0087,0.158207,31.865,-1752.6853477561,-1764.144917114,-1774.813197623,-1624.722457458
CC(O)C1=C(O)NC=N1,1.8356,70.65,-0.1939,0.0433,0.2373,1152.1535,0.13702,32.184,-1663.8338384101,-1673.639921553,-1683.122837561,-1547.8582525391
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CCC1CCC1C#C,0.6725,80.98,-0.2528,0.0492,0.3021,1119.7943,0.176102,33.037,-1917.014267131,-1929.2613602841,-1940.523891816,-1784.663206396
CC(=O)C12NC3C1NC23,3.4413,73.25,-0.2342,-0.0231,0.2111,1021.1169,0.135687,29.505,-1624.037845139,-1634.261849276,-1643.744137775,-1508.059749232
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CC(C)(C)CC1CCC1,0.0707,96.19,-0.2794,0.0724,0.3518,1622.5357,0.250739,41.435,-2469.00318649,-2486.2220334501,-2501.634909508,-2289.0568231231
CC12C=CC3(O)CN1C23,2.2489,76.26,-0.2251,-0.0026,0.2225,996.232,0.147377,31.307,-1772.5974633441,-1783.8072841201,-1793.883196133,-1649.3898362481
CC1OCC(C)(C)C1C,1.4659,87.18,-0.2415,0.0681,0.3096,1220.2962,0.228296,39.593,-2300.8640324671,-2316.727459987,-2330.954344035,-2132.981529625
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CN1C2C1C1C2C1(C)O,3.1375,79.93,-0.2094,0.0602,0.2696,1162.058,0.1696,33.731,-1869.318563059,-1881.882548257,-1893.143824771,-1733.198055761
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COC12COC1CCC2,2.0607,77.55,-0.2451,0.0725,0.3176,1123.0174,0.183255,32.591,-1979.9151417821,-1993.260375685,-2005.115275713,-1837.7253674361
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c1c2c(on1)CCO2,3.3643,59.45,-0.2181,-0.0138,0.2043,774.5867,0.09787,21.969,-1332.188429311,-1340.027271739,-1347.1388312361,-1244.032199937
OC1C2C3C4CCC13N24,1.0034,75.43,-0.2293,0.066,0.2953,954.3743,0.149558,28.041,-1736.535776132,-1748.2871371751,-1758.363049188,-1612.9792540321
OC1CC11OCOC1=O,2.8211,62.11,-0.2547,-0.0062,0.2485,1020.9199,0.111877,29.023,-1515.8471359221,-1524.224381072,-1532.5213050701,-1413.0887721181
CCOc1c[nH]nc1C,2.9535,79.24,-0.2041,0.033,0.2371,1427.0405,0.159152,33.915,-1827.427944746,-1838.3522489271,-1849.0211569451,-1699.5108626051
CC1=CC2CCC2OC1,1.1354,85.8,-0.2298,0.0247,0.2545,1216.3483,0.183807,32.294,-2040.0123062211,-2053.5169274101,-2065.371827438,-1897.8595549061
CC1CCC(C)OCO1,1.8434,82.41,-0.2499,0.0819,0.3318,1360.4851,0.206304,35.899,-2120.8693509071,-2135.4488950131,-2148.489787051,-1965.8884331051
CC1CCOC1C#N,4.1798,67.43,-0.275,0.0205,0.2955,904.5739,0.143098,28.523,-1665.0047702041,-1675.156610806,-1684.640154323,-1551.6923325291
OCC12NC1CC2C#C,2.1998,78.1,-0.2383,0.0484,0.2867,1142.8887,0.14647,33.558,-1744.955064385,-1755.346613425,-1765.421897929,-1623.32813246
CC1CC2C1OCC2O,1.5424,77.56,-0.2395,0.0745,0.314,1151.1378,0.183242,33.262,-1983.4724903031,-1996.7292454371,-2008.583517956,-1841.3988051221
C1CCC(=CC1)C2CC2,0.2149,92.5,-0.2223,0.032,0.2542,1419.4624,0.208198,33.881,-2223.522293199,-2238.5768616181,-2251.617753656,-2068.7861039071
[NH3+]C1(CCC=C1)C([O-])=O,4.724,72.68,-0.2432,-0.0083,0.2349,1065.8297,0.149126,31.795,-1779.4780995291,-1790.2769019101,-1800.3528139231,-1657.0686638811
O=CC1CC2CNC2=N1,2.979,74.43,-0.2339,-0.0238,0.2102,1179.7934,0.137297,28.733,-1680.2745742101,-1690.6140400031,-1700.096956011,-1564.2600827811
C1CCC(=CC1)CO,1.4029,77.45,-0.2231,0.0383,0.2614,1131.8455,0.178515,30.978,-1899.873858796,-1912.49055475,-1923.753086282,-1766.877718809
OC(C#N)C1=CN=NN1,3.4659,63.63,-0.2807,-0.0367,0.244,1147.5527,0.090583,27.375,-1337.3804387771,-1344.072194753,-1351.183126741,-1247.91459812
CCC1C(CC)C1CO,1.8143,89.31,-0.254,0.0679,0.3219,1560.9733,0.227662,40.742,-2282.1303787811,-2297.3029188921,-2311.52980294,-2115.8850469201
c1c(=O)c(coc1N)N,4.5898,73.94,-0.203,-0.0137,0.1893,1136.7785,0.114313,31.05,-1546.916989039,-1555.2810565,-1563.5773529891,-1443.601397243
C1CN1CC(=O)C(=N)N,1.656,74.88,-0.2394,-0.0588,0.1806,1466.1371,0.146743,34.09,-1692.132611783,-1702.251821917,-1712.32773393,-1570.614866424
C1CC2CC3OC(C2)C13,1.8136,79.26,-0.2308,0.0754,0.3063,919.3367,0.188036,28.154,-2047.9810430121,-2062.5787848791,-2074.433684907,-1904.4678521851
CC(O)C(C#N)C1CO1,4.0764,72.15,-0.2772,0.0283,0.3055,1253.0986,0.145449,34.536,-1741.700175202,-1751.6355251991,-1761.711437212,-1620.4943018161
CNc1c(ocn1)C=O,4.3918,75.88,-0.2187,-0.0496,0.1691,1235.8106,0.112952,29.389,-1538.443735012,-1546.462672523,-1554.758969012,-1436.275857177
CC1CCCCC1CO,1.2738,88.13,-0.2609,0.0789,0.3398,1380.6742,0.230675,37.808,-2303.530945717,-2319.6585545261,-2333.885438574,-2135.5260786201
CC(C)c1cncn1C,3.9818,84.83,-0.2106,0.0362,0.2467,1254.1435,0.183317,34.948,-2020.396374881,-2033.0846068611,-2044.939506889,-1879.0593852661
CCOc1nc(co1)N,2.1982,72.59,-0.1894,0.0393,0.2288,1505.0439,0.135997,32.385,-1656.494493146,-1665.976781645,-1675.459697653,-1541.2430526611
O=C(C#C)C1COC1=O,3.3326,65.92,-0.281,-0.0793,0.2016,1120.2798,0.087258,28.606,-1431.8638413981,-1438.270708288,-1445.381640276,-1343.55324481
CC1C2(C)CCC12C#N,4.5276,85.43,-0.2573,0.0206,0.2779,1155.626,0.170704,34.609,-1980.580928831,-1992.6033737621,-2003.865277785,-1845.5874276971
C1C(=O)CC12CO2,2.15,54.39,-0.248,-0.0309,0.2171,728.8313,0.099981,23.226,-1298.806833038,-1306.434204933,-1313.54576443,-1213.3645800891
CC1(OC2CC12)C1CO1,1.6279,74.52,-0.236,0.0787,0.3147,1064.2069,0.1578,31.999,-1819.9706277901,-1831.689358365,-1842.358266383,-1690.908969233
CNC1CCOC1=O,4.4567,64.26,-0.2342,0.0107,0.245,921.0652,0.143741,28.128,-1619.77015643,-1630.018005909,-1639.500921917,-1506.033522671
CN=C1NC=NCC1O,4.1185,77.2,-0.2432,-0.0181,0.225,1177.2119,0.148827,32.248,-1715.00092227,-1725.547466033,-1735.623378046,-1592.469749876
OCC12COCCC1O2,2.5759,70.82,-0.2556,0.0734,0.329,1166.829,0.16014,31.547,-1798.3968683701,-1810.103048765,-1820.771956783,-1669.361565191
[NH3+]C1CC2=CC(=O)O[C-]12,2.9287,77.44,-0.2404,-0.0621,0.1783,1353.8665,0.121341,33.993,-1614.9621824721,-1622.8951512501,-1631.7844437441,-1508.1457179651
CC(O)C#CCC1CC1,1.7487,88.72,-0.2475,0.0423,0.2899,2084.4953,0.18047,37.615,-2012.3234715961,-2024.364114288,-2036.219014316,-1873.66029783
O=C1CC2CN2C=C1,3.5696,69.25,-0.2328,-0.0482,0.1846,842.5321,0.120699,24.874,-1527.656855302,-1536.903200417,-1545.200751924,-1426.8111389301
CC1CNC(=NC1)C#N,5.6065,80.13,-0.2396,-0.0319,0.2077,1349.039,0.148932,32.448,-1773.783455354,-1784.125431183,-1794.201343196,-1652.319675769
CC(=O)n1ccnc1O,4.9502,68.93,-0.2226,-0.0492,0.1734,1064.387,0.113229,28.84,-1560.423492755,-1568.908041944,-1577.204338433,-1457.376474811
c1cnc2cocc2n1,0.1166,74.56,-0.2236,-0.0799,0.1437,920.1879,0.093204,23.065,-1466.4577850591,-1474.418991742,-1481.52992373,-1375.531730959
CC1CC2OC(=O)C12O,2.9531,67.76,-0.2667,-0.0046,0.2622,997.7051,0.134869,31.407,-1692.9471184651,-1702.778301968,-1712.261217976,-1577.2470090451
CNC(=O)c1ccc[nH]1,4.4891,80.04,-0.2172,-0.0118,0.2054,1328.6968,0.137871,31.229,-1733.420193947,-1743.117090524,-1752.600006532,-1618.223974254
CC1(C)C2COC1OC2,2.4325,76.14,-0.2475,0.0783,0.3257,979.1033,0.184136,32.379,-1993.7918758081,-2007.4113311441,-2019.266231172,-1850.9651798271
CC(OC=O)C1CO1,4.098,62.4,-0.2751,0.0022,0.2773,1070.5204,0.128058,29.11,-1533.5102592541,-1542.398924239,-1551.289471751,-1427.8057406951
CC1CC2C1OCC2=O,2.1527,75.58,-0.2383,-0.0241,0.2142,1134.4545,0.159471,31.023,-1869.9554846941,-1881.7074732461,-1892.376381264,-1741.2251508891
COC1CCCC(=N)O1,2.8906,76.46,-0.2568,0.0321,0.2889,1160.2264,0.172075,32.821,-1888.4193095101,-1900.5873365291,-1911.849240552,-1753.5751555181
CC1C2CC1(O)CC=C2,1.1466,82.61,-0.2326,0.0205,0.2531,1048.5153,0.183523,33.682,-2040.146593147,-2053.6687845881,-2065.523684616,-1897.515052465
CCc1c(n[nH]c1O)N,2.3411,74.73,-0.1961,0.0456,0.2418,1202.4398,0.148244,34.932,-1718.324837443,-1728.3474111911,-1738.4226956951,-1596.2812395421
CC12C3OC1(C)COC23,2.4793,73.85,-0.2119,0.076,0.2879,963.3985,0.158448,31.735,-1838.4639455291,-1850.271782382,-1860.9406904,-1709.072844747
OC1CC(O)C1O,2.9727,52.36,-0.2465,0.0533,0.2998,704.5716,0.124777,26.684,-1371.6556078661,-1380.5524304681,-1388.850609484,-1272.895103901
CC1=CCC=CC=C1C,0.3979,95.13,-0.2082,-0.0192,0.189,1208.6815,0.183168,34.546,-2109.5390484031,-2122.6991671511,-2134.554067179,-1967.7232694211
N#CC1CCCC1C#N,6.309,75.64,-0.3219,0.0101,0.332,1121.514,0.138064,30.252,-1768.7175751971,-1778.5374635381,-1788.020379546,-1653.781771739
CC1CCC2NC(=O)C12,3.6401,78.34,-0.2416,0.0347,0.2763,1072.6714,0.173091,31.833,-1956.926977076,-1969.6083064571,-1980.87021048,-1821.0913588641
CC1CNC(=O)C1C#N,5.6536,72.66,-0.2613,0.0004,0.2617,1107.5285,0.137404,31.254,-1729.96073683,-1739.724149361,-1749.207065369,-1614.406837007
CCC#CCC=O,2.8337,67.14,-0.2457,-0.0266,0.219,1343.845,0.122262,28.031,-1480.310046234,-1488.246152557,-1496.544331573,-1385.359776917
O=C1CC2CC1(O2)C#N,5.7459,66.53,-0.2589,-0.0452,0.2137,962.8644,0.101209,27.027,-1497.9279889181,-1505.9306111951,-1513.633911679,-1401.3844742501
OC1(COC2CC12)C=O,1.641,68.23,-0.2456,-0.0415,0.2041,1048.629,0.135312,30.475,-1678.7528648851,-1688.888390253,-1698.371306261,-1562.737118438
Cc1ncn(n1)CC#N,3.3026,72.02,-0.2698,-0.0127,0.2571,1292.8597,0.113826,28.735,-1540.888510076,-1549.002828955,-1557.299752953,-1438.977283422
CCC1(NC1(C)C)C#N,3.1333,84.36,-0.2599,0.0193,0.2792,1271.3915,0.180588,38.088,-1995.4936802161,-2007.6359793661,-2019.490879394,-1854.481740263
CCC1=NCC(OC)O1,1.938,77.11,-0.2502,0.0305,0.2807,1448.0555,0.170347,33.815,-1891.906377023,-1903.7142138761,-1914.976117899,-1757.428060778
OC1C2OC2C1(O)C#N,2.7539,61.71,-0.2711,-0.0002,0.2709,979.1231,0.098892,30.25,-1420.6176251001,-1427.917437297,-1435.62136529,-1324.471323629
c1nc(n(n1)C=O)N,4.5387,58.77,-0.2509,-0.052,0.199,832.6834,0.08591,24.081,-1214.466485893,-1220.924181012,-1227.442744504,-1132.669432725
CC(=NO)C(O)CC#N,5.0012,72.82,-0.2679,-0.0156,0.2523,1502.3797,0.132947,35.688,-1621.7424172171,-1630.420866687,-1639.903782695,-1507.735954588
OC1C2OCC1(O)CO2,1.0436,61.8,-0.2505,0.0578,0.3083,905.3916,0.137329,29.729,-1629.6816610851,-1640.17047402,-1649.653390028,-1512.6788429811
OC1C(=O)CCC11CC1,2.559,75.19,-0.2488,-0.027,0.2217,1093.5682,0.159227,32.398,-1873.8309802781,-1885.503275187,-1896.171555696,-1744.916158827
O=C1C2CC3NC3C1N2,3.1553,71.49,-0.2359,-0.0005,0.2354,903.9791,0.139394,27.335,-1668.425949272,-1679.3439783631,-1688.826894371,-1551.291981787
CC1CC2CCOC1O2,2.0255,75.96,-0.2496,0.0753,0.3249,1002.2058,0.185975,30.898,-2000.8808449811,-2014.7964845651,-2026.650757084,-1857.8200881431
ON=C1C2CC1OCO2,1.2081,68.58,-0.2574,-0.0128,0.2446,1010.0208,0.125127,28.486,-1522.141678701,-1531.792139612,-1540.682059615,-1412.0245168541
Cc1c(=O)[nH]c(cn1)N,4.9928,79.73,-0.2034,-0.0372,0.1662,1160.7734,0.125594,31.359,-1622.426402027,-1631.438058776,-1640.327978779,-1512.8212875241
CC(=O)C1OC11COC1,1.2378,69.37,-0.2563,-0.0351,0.2212,1233.1522,0.132876,31.543,-1666.2673183121,-1675.740194176,-1685.223110184,-1551.82348191
CC1(NC1C1CO1)C#C,2.1033,79.88,-0.2416,0.0307,0.2723,1350.4694,0.145126,34.306,-1747.790150047,-1757.946383212,-1768.022295225,-1626.519643234
CC(=O)CC1(COC1)O,3.4328,71.52,-0.2473,-0.0338,0.2135,1298.0715,0.15665,34.148,-1810.7280477291,-1821.6950225221,-1832.3639305401,-1683.014906013
Cc1cn(cc1C=O)C,4.9266,84.42,-0.2191,-0.0254,0.1936,1313.7629,0.14721,32.746,-1838.244317379,-1848.3955304721,-1858.471442485,-1717.5661790621
CCCC1(C)CC1O,1.3076,78.79,-0.2502,0.0828,0.333,1263.678,0.198201,36.422,-2009.220439591,-2022.5794786921,-2035.028002234,-1864.0198770631
CC(C)OCCCC#N,4.8377,84.94,-0.2621,0.0368,0.2989,2283.6099,0.191541,38.493,-2064.5843036431,-2077.1564464581,-2089.604342491,-1918.754977097
CC1CN(C=O)C1=N,4.5237,68.68,-0.2549,-0.0256,0.2293,995.6389,0.130617,28.321,-1555.661326954,-1564.8612364031,-1573.751156406,-1448.794661727
CN1C(=N)OC(C)=C1O,3.3378,74.42,-0.1804,0.0401,0.2205,1161.9786,0.134395,33.87,-1655.105815729,-1664.196538612,-1673.678827111,-1540.026940219
COCC1(CN1)C#N,3.7373,65.64,-0.2763,0.012,0.2883,958.9734,0.130028,29.394,-1517.8363394521,-1526.772695121,-1535.663242633,-1411.572082865
CC1(CN(C1=O)C=O)C,5.698,75.59,-0.2523,-0.0355,0.2168,1233.1368,0.14565,33.57,-1782.5936817141,-1792.670848745,-1802.7467607581,-1661.047070941
OCCCC(CO)C#N,4.2676,76.13,-0.2738,0.0264,0.3002,1904.0203,0.169215,37.281,-1879.1629242511,-1890.1449592601,-1901.406863283,-1745.925193299
CC1OC11CC2C(O)C12,1.6987,75.36,-0.2425,0.0697,0.3121,1130.4376,0.157827,33.042,-1828.4281940921,-1839.940474206,-1850.609382224,-1699.63950195
CC1CC(O)C1C(N)=O,4.302,75.14,-0.2455,0.0151,0.2606,1152.2153,0.170827,35.675,-1895.5597344211,-1907.3863965441,-1918.6476730581,-1760.5982362461
NC(=O)N1CC2OC2C1,4.3599,68.69,-0.2378,0.0574,0.2952,1124.828,0.137839,29.869,-1654.514074742,-1664.675327979,-1674.157616478,-1538.429302305
CC1(O)CCC1C#N,4.4082,68.6,-0.2763,0.0279,0.3042,928.393,0.141108,31.018,-1658.6016683681,-1668.450422123,-1677.93396564,-1545.264130333
C1OC23CC(C2)CC13,1.8627,70.85,-0.2412,0.083,0.3242,761.1835,0.157054,25.101,-1722.5479730131,-1734.894212588,-1744.970124601,-1600.912255962
CN1CC2OCC12C#C,1.8778,79.04,-0.2159,0.0191,0.235,1065.1482,0.146027,32.425,-1743.495478451,-1754.1330110191,-1764.208923032,-1621.283708138
NC1COCOC1C#N,2.9773,67.36,-0.2519,0.0096,0.2615,1046.8225,0.137969,30.781,-1637.7758996761,-1647.749527722,-1657.23244373,-1521.511032156
c1cc(oc1)C2CCC2,0.3923,83.33,-0.2105,0.0195,0.23,1292.6751,0.161399,29.674,-1927.1974831831,-1939.2462834921,-1949.914564001,-1798.6221441011
CN=C1NC2(C)CC2O1,3.2192,79.41,-0.2133,0.0564,0.2697,1254.0376,0.159016,33.256,-1816.189886065,-1827.511403443,-1838.179683952,-1687.354758257
C1C2C3C4CC(C1O4)N23,0.2243,72.31,-0.2317,0.0902,0.3219,788.8365,0.153201,24.434,-1796.4446878711,-1809.0582462801,-1819.134158293,-1671.9939654461
CC(C=O)C1C(C)C1O,3.0326,79.11,-0.2417,-0.0403,0.2014,1254.7802,0.179989,36.927,-1986.1161857201,-1998.4279123,-2010.282812328,-1845.315088791
NC1CC1(OC=O)C#N,3.4351,69.11,-0.2574,-0.0227,0.2347,1207.912,0.110925,31.898,-1514.2193775761,-1521.865574741,-1530.16187123,-1412.376549403
c1cc(=O)oc(c1O)O,3.2855,67.06,-0.2046,-0.0514,0.1532,1081.2487,0.088367,29.231,-1422.0627783271,-1428.747631704,-1435.858563692,-1332.2894582601
CCC12OC1CC2=NO,1.7267,76.39,-0.2475,0.0019,0.2494,1236.0863,0.145376,33.422,-1701.2509450621,-1711.589155837,-1721.66506785,-1579.4508206531
C1CN(C(=N1)C=O)C=O,5.6663,70.81,-0.2588,-0.0704,0.1884,1122.2143,0.112594,28.525,-1535.422279177,-1543.520910331,-1551.817834329,-1433.531132811
CC1COCC(=O)CN1,2.4516,76.26,-0.2204,-0.0212,0.1992,1246.1604,0.171514,33.479,-1880.0401818331,-1892.271587261,-1903.533491284,-1744.710335875
CC1C2CC1C(=O)CO2,2.6136,75.1,-0.2424,-0.0147,0.2277,1068.8862,0.159894,30.963,-1865.4424399661,-1877.3011050481,-1887.970013066,-1736.3927040801
CN=c1cc(nc[nH]1)F,3.7721,74.57,-0.2149,-0.0411,0.1738,1231.4444,0.113489,28.64,-1522.779227845,-1531.268169597,-1539.565093595,-1419.781783112
CC1C2CC(C2O)C1O,1.4551,77.46,-0.2488,0.0665,0.3153,1098.0604,0.183389,34.427,-1975.9241845421,-1989.1909798201,-2001.0458798481,-1833.4288133131
CC(C)(C)OC(=O)C#C,1.9663,80.03,-0.271,-0.0373,0.2337,1348.1952,0.154604,37.982,-1866.039201025,-1876.4307500651,-1887.0996580831,-1738.474151433
C[NH2+]CC[N-]C(=O)C#N,20.0245,81.43,-0.1708,-0.0374,0.1334,2048.8906,0.147487,34.037,-1666.906122474,-1676.5289729891,-1686.6048850021,-1546.743169046
CCCOC(CO)C#N,4.3156,76.86,-0.2829,0.0155,0.2984,1685.559,0.168697,36.811,-1876.5223663791,-1887.5916251391,-1898.8529016531,-1743.216236946
CC1C(C)C(=O)OC1=N,2.5987,73.1,-0.2752,-0.0128,0.2624,1128.1161,0.147654,32.283,-1793.1301853331,-1803.6942993481,-1813.7702113611,-1670.988696028
C1OC23CCC4C2N4C13,1.5069,73.19,-0.2267,0.0677,0.2944,888.5667,0.150515,26.826,-1756.0098904381,-1768.0486506031,-1778.124562616,-1632.128946185
CC1OC11C2CC1C2=O,4.2982,73.44,-0.2471,0.0038,0.2509,1116.764,0.134719,30.203,-1701.1511711311,-1711.333759674,-1720.816675682,-1585.297322006
OCC1OC2C1CC2=O,3.1421,68.42,-0.2415,-0.0416,0.1999,1166.8967,0.135163,30.396,-1665.3706079511,-1675.352393614,-1684.835309622,-1549.9836255221
CC12CCC1COC2,1.5041,73.61,-0.2472,0.0835,0.3307,863.195,0.178717,29.188,-1889.5218428231,-1902.61983818,-1913.882369712,-1755.9201566511
Cc1nc(c(n1C)O)N,1.6588,76.19,-0.1822,0.0485,0.2307,1192.9397,0.147808,34.733,-1728.489228225,-1738.380025083,-1748.455309587,-1606.788877747
CC(CO)C1=NC=NN1,2.1744,72.96,-0.255,0.0113,0.2663,1341.2204,0.149483,31.789,-1719.12993149,-1729.620626952,-1739.696538965,-1597.21120788
c1c(c2n(n1)CC=C2)O,3.6544,75.99,-0.1996,-0.0245,0.175,1018.7414,0.115286,27.117,-1575.4981414621,-1584.4150443521,-1592.711340841,-1472.073990609
CC1C(O)CN2CC12C,1.4596,81.26,-0.2187,0.0658,0.2845,1111.1102,0.194245,35.999,-2045.423316328,-2059.224121765,-2071.672017798,-1896.537393443
CC1CC1C1=CN=NN1,4.9471,77.7,-0.2441,0.0009,0.245,1210.6319,0.149522,30.188,-1748.7025481331,-1759.6155571521,-1769.691469165,-1626.6187896561
Cc1cccnc(=O)n1,5.9042,75.19,-0.2499,-0.089,0.1609,1032.0877,0.11327,28.35,-1591.104290292,-1599.649080345,-1607.946004343,-1488.155791261
COC(=N)N1C=CC=N1,1.4625,74.49,-0.2556,-0.0192,0.2364,1228.5174,0.125783,29.107,-1589.440763933,-1598.599885297,-1607.489177791,-1480.269885658
c1n[nH]c(=O)n1C=O,1.7037,53.74,-0.2555,-0.0556,0.1999,815.861,0.073794,22.732,-1163.089814027,-1168.832148886,-1174.757088864,-1087.933688606
CC(C(O)C#N)C(C)=O,3.7714,72.99,-0.2606,-0.0313,0.2293,1310.9568,0.144043,36.467,-1769.2170723611,-1778.632217397,-1788.70812941,-1648.950579948
CC1OC2CC2OC1=N,2.6727,73.68,-0.2483,0.0209,0.2693,1081.8306,0.147899,30.852,-1743.8380983651,-1754.8351935901,-1764.910478094,-1621.1362435231
CN1CCc2c1coc2,1.8542,79.0,-0.1852,0.0283,0.2135,1090.9137,0.150198,29.398,-1811.7571624891,-1823.0209490391,-1833.096861052,-1688.874585055
CCOC(=O)CC#CC,2.0346,80.99,-0.2437,0.0152,0.2589,1782.7733,0.155884,36.422,-1872.534546684,-1882.5307650541,-1893.1996730721,-1748.123357326
CC12C3C1C1(C)C2C31C,0.1018,87.61,-0.2105,0.0896,0.3001,1137.112,0.180168,35.12,-2034.0359105051,-2047.0604873091,-2058.915387337,-1892.276607333
CC1C2NC(C#C)C12O,0.8341,77.96,-0.2181,0.0321,0.2502,1092.1207,0.145645,34.679,-1743.230042144,-1753.5406425231,-1763.616554536,-1621.2322524
COc1cc(on1)OC,1.0636,69.66,-0.2267,0.0232,0.2499,1408.9799,0.123261,30.725,-1561.9897552191,-1570.693932558,-1579.583225052,-1453.341591941
OC12C3C1N1C3C=CC21,2.4687,70.61,-0.2105,0.0008,0.2113,836.9194,0.126306,26.411,-1624.510359416,-1634.8573553171,-1643.746647811,-1513.8704825721
NC1C(C#N)C1N1CC1,5.5363,78.06,-0.2356,0.0337,0.2692,1176.1782,0.147891,32.762,-1724.252914966,-1734.620618664,-1744.696530677,-1602.468478282
CC12CC1C1=CCCC21,0.6029,89.92,-0.2168,0.0236,0.2404,1143.9369,0.183822,32.112,-2068.662484634,-2082.397401626,-2094.252301654,-1926.282575061
CC12CC3C(CCC1)C23,0.1398,88.17,-0.2423,0.0871,0.3295,1063.6241,0.208858,32.844,-2212.3457304001,-2227.9305439241,-2240.971435962,-2056.3532680901
CC1(C(C(O1)(C)C)O)C,0.4475,81.35,-0.2439,0.0568,0.3008,1203.9572,0.201787,40.913,-2115.9314825861,-2129.630004056,-2142.670896094,-1961.41743148
CC#CC1CC1C(C)O,1.4369,88.81,-0.229,0.0546,0.2837,1584.8673,0.179789,38.407,-2017.6623181681,-2029.5372984841,-2041.392198512,-1878.4463089731
CN1CC(C#N)C1C#C,4.4415,80.03,-0.2405,0.0097,0.2503,1191.9391,0.134462,32.878,-1708.387604919,-1717.806515009,-1727.288803508,-1593.4963546
CC12OCC(O1)C1CC21,1.4677,73.32,-0.2465,0.0891,0.3356,920.8806,0.161113,29.442,-1862.2603418271,-1874.7327107111,-1885.401618729,-1732.1432131321
CC(=NCC#C)NC=O,1.2651,80.57,-0.2525,-0.0223,0.2302,1515.1691,0.133495,34.645,-1685.273310904,-1694.168878488,-1703.651794496,-1571.291948635
CC(=O)c1ccncc1,2.286,78.84,-0.2573,-0.073,0.1843,1207.0645,0.125901,28.583,-1727.0622727591,-1736.464867615,-1745.354787618,-1618.040114117
CCC1(NCC=C1)C#N,3.2749,81.45,-0.2378,-0.0065,0.2313,1162.4423,0.159729,33.486,-1875.849676731,-1887.09526552,-1897.763546029,-1747.39921194
O=CC1=CC2C3OC1C23,4.5477,74.09,-0.2399,-0.0598,0.1801,998.3491,0.113085,26.208,-1590.0808231131,-1599.241827004,-1607.538751002,-1486.8788104461
CCC12CC(C1)C2,0.2264,71.65,-0.2866,0.0912,0.3778,784.7641,0.172823,26.71,-1764.951266179,-1777.545999318,-1788.216162354,-1640.110233156
CC1NC(C=O)=NC1C,2.7307,79.08,-0.2314,-0.0669,0.1645,1279.639,0.159261,33.403,-1834.971230435,-1846.2224668051,-1856.890747314,-1706.232739013
CC12CC3(C)C(CC13)O2,1.5086,82.21,-0.2342,0.095,0.3292,1029.0311,0.182759,32.695,-2023.1178814141,-2036.8120103211,-2048.666910349,-1880.3451512071
C1C2C3C4COCC13C24,1.2138,78.87,-0.2432,0.0944,0.3376,922.7607,0.16224,27.077,-1862.901028516,-1875.8001035201,-1886.469011538,-1732.691028489
CC(O)C1CC1C1CO1,2.4794,78.99,-0.2554,0.0748,0.3302,1333.2234,0.180935,35.872,-1962.6617818271,-1975.26028002,-1987.114552539,-1821.6529794191
CCC#CC(=O)C1CC1,3.4519,89.97,-0.2515,-0.0449,0.2066,1899.2668,0.157405,34.791,-1904.4333391901,-1915.0332212181,-1925.701501727,-1778.7734069221
OC12CCC(O)(C1)C=C2,2.8074,74.45,-0.2439,0.0156,0.2595,1009.4073,0.159642,32.859,-1864.1522814621,-1876.0416944851,-1886.710602503,-1734.4863317381
CCC1(C)C2CC1C2C,0.1009,93.14,-0.2744,0.0915,0.3659,1287.0773,0.229076,38.017,-2304.165984825,-2320.3168114671,-2334.543068006,-2136.4347116521
N=C1COCOCCO1,4.3064,70.42,-0.2569,0.0141,0.2711,1078.7032,0.149453,30.054,-1689.2630131261,-1700.272658531,-1710.348570544,-1566.527900307
O=CN1CC=CC1C#C,3.8264,77.26,-0.2456,-0.0042,0.2413,1151.5625,0.123778,30.514,-1670.808600945,-1679.775077046,-1688.664997049,-1562.452229352
CC1CN2CC(O)C2=N1,2.4643,77.29,-0.2294,0.0126,0.2421,1203.4813,0.160522,31.716,-1804.2201518901,-1815.8893092541,-1826.557589763,-1674.984045831
CC(C)C1CC1C(N)=O,3.2398,82.25,-0.2394,0.0282,0.2676,1340.9358,0.193031,38.502,-2068.2156982261,-2081.2521977011,-2093.699466225,-1921.0767603971
CC(O)C12OC3C1NC23,2.7435,71.39,-0.2482,0.0419,0.29,1026.4705,0.14651,31.202,-1674.8359537071,-1685.776573122,-1695.852485135,-1552.3047813131
C#CCC12CC(CC1)O2,1.8963,80.06,-0.2447,0.0508,0.2955,1166.0799,0.159333,31.877,-1882.3676127141,-1894.2105900711,-1904.879498089,-1753.6040209321
C#CC1CCC2CC12,0.8649,76.63,-0.2515,0.0593,0.3108,943.815,0.155167,28.8,-1795.627043644,-1807.0979081641,-1817.174447686,-1675.334823362
COCCC(=O)CC#N,5.0172,74.5,-0.267,-0.0382,0.2288,2028.8009,0.144141,34.781,-1761.4892990261,-1770.8699310671,-1780.945215571,-1642.286434368
ON=C1CC2OC2C1=O,2.9054,66.56,-0.2413,-0.0742,0.1671,1039.2692,0.100378,27.958,-1419.0921507211,-1426.856947087,-1434.56087508,-1322.669117781
CC12C3CC1C3C2C=O,3.1281,81.05,-0.2398,-0.0217,0.2181,1145.2406,0.158373,31.034,-1874.6806274641,-1886.5242323301,-1897.192512839,-1745.9264483171
CC#CC1(O)COC1=O,4.1197,70.8,-0.2549,-0.0126,0.2423,1322.7021,0.109897,32.209,-1553.8766913581,-1561.256824707,-1569.5537487051,-1453.67479922
CCC1OC(C)C1O,0.3701,71.11,-0.2478,0.0542,0.302,1085.1036,0.175441,33.468,-1830.7656651171,-1842.732261747,-1853.99416577,-1698.596581992
CCN=C1CN=CN1,3.0793,73.38,-0.2256,-0.0052,0.2204,1193.4503,0.142773,28.975,-1618.589184492,-1628.58038279,-1638.063926307,-1505.467509553
CC1C2CC1(O)C2(C)O,1.7499,78.95,-0.2458,0.0681,0.3139,1121.027,0.180561,37.306,-1956.6050649591,-1969.2763541961,-1981.131254224,-1814.6549990511
C(C=O)C#CC(=O)N,3.817,66.14,-0.2592,-0.042,0.2172,1537.5562,0.092535,29.586,-1355.4734057741,-1361.262803808,-1368.374363305,-1271.06968022
CC(C)N1CC1C(N)=O,2.6743,80.92,-0.2235,0.0151,0.2386,1306.0433,0.180911,37.833,-1947.7019672671,-1959.8819169571,-1971.736816985,-1806.6504942471
CC1CC2=CC(C)CC12,0.4396,92.69,-0.2204,0.0249,0.2453,1265.3471,0.206635,34.935,-2212.324395094,-2227.2660118931,-2240.306903931,-2057.353517436
OC1C2CC1(C2)OC=N,4.4558,74.95,-0.2539,0.0267,0.2806,1178.6638,0.147399,31.605,-1714.4750697281,-1725.205473628,-1735.281385641,-1592.3448755851
COCc1c[nH]nc1O,1.1249,71.41,-0.2153,0.0326,0.2479,1406.6394,0.136273,31.985,-1643.1078436491,-1652.52612623,-1662.009042238,-1528.7575060881
N=COC1CC1C#C,3.226,69.61,-0.2473,0.0174,0.2647,1001.7394,0.117005,29.256,-1488.977200542,-1497.218903748,-1505.516455255,-1389.277943113
CC12C3C1C1C3C21CO,1.671,78.66,-0.2201,0.0589,0.279,1070.8083,0.157679,32.555,-1842.062709644,-1853.6364856401,-1864.305393658,-1713.5400813181
OCC12CC1(O)C1OC21,1.5237,67.56,-0.2452,0.0596,0.3048,1077.7005,0.134564,31.726,-1637.9528572141,-1647.8235737841,-1657.306489792,-1522.371346995
O=CC#CC1OCC1=O,2.9566,73.54,-0.2734,-0.0768,0.1966,1568.7747,0.085947,28.815,-1408.6127504211,-1414.730963171,-1421.841895159,-1321.063949759
C1OC23C4C5C(C12)C3N45,2.5444,69.39,-0.2222,0.0611,0.2832,819.5986,0.126435,24.352,-1581.5448181861,-1592.2457291631,-1601.135649166,-1470.625699837
C1CC2(C1)COCOC2,1.7406,77.75,-0.2559,0.0799,0.3357,1144.7291,0.184927,31.152,-1981.122469098,-1994.8473459461,-2006.7022459741,-1838.5574443701
OC1C2CCCCC12,1.2835,73.45,-0.2437,0.0663,0.3099,877.557,0.179971,29.588,-1888.3383608491,-1901.473379237,-1912.735910769,-1754.428567758
CC1CC2CC1C2CO,1.3197,85.46,-0.2603,0.0781,0.3385,1292.556,0.207431,34.771,-2155.372305763,-2170.2737619861,-2183.314654024,-2000.3142043541
C(C=O)OCC#CCO,3.6045,76.53,-0.258,-0.0297,0.2282,2519.8487,0.131026,34.939,-1651.0489700441,-1659.33459888,-1668.817514888,-1538.9965704411
COC1C2C3CC3(C)C12,0.9074,83.0,-0.2409,0.0943,0.3352,1158.7022,0.182037,33.735,-2004.4651763891,-2017.6296877,-2029.483960219,-1862.699598127
CNC(=O)C(C)CC#N,5.0451,77.89,-0.2607,0.0135,0.2742,1590.0051,0.157857,36.233,-1850.369046277,-1860.582382761,-1871.251290779,-1723.838131517
O=CN1C2CC3OC3C12,4.599,67.93,-0.2459,0.0175,0.2635,900.8378,0.125363,26.97,-1610.5639718911,-1620.434688461,-1629.324608464,-1500.491363183
CC1CC1C1CC=CC1,0.2076,90.8,-0.2332,0.0315,0.2647,1431.0868,0.206752,34.818,-2217.789998484,-2232.5690904521,-2245.609354981,-2063.4936930011
N=C1OC2CC=CC2=C1,4.0878,83.04,-0.2291,-0.0502,0.1789,1072.8688,0.127257,26.746,-1695.944101449,-1705.984245449,-1714.874165452,-1585.909143281
O=C1CNCC2CN12,3.565,64.72,-0.2225,0.0011,0.2237,811.3032,0.133429,25.691,-1534.775944907,-1544.819226452,-1553.709773964,-1426.759055683
CCCC(C)CC#C,0.7521,84.89,-0.2581,0.0557,0.3137,1595.2006,0.197544,37.251,-2054.155731572,-2067.233019132,-2079.681542674,-1909.7677931991
CC1(C)CC2C1OC2=N,2.81,80.21,-0.2573,0.0271,0.2844,1150.725,0.170571,33.409,-1923.2322538121,-1935.6293216161,-1946.89059813,-1787.6225388401
CC(O)C(=N)N(C)C=O,2.0778,75.7,-0.2598,-0.0223,0.2375,1340.0684,0.157949,36.21,-1779.476217002,-1790.045351089,-1800.713631598,-1651.506424105
COC(=O)N1CCN=C1,0.9584,72.79,-0.2376,-0.0019,0.2357,1303.8647,0.137023,30.22,-1672.247479082,-1681.795028517,-1691.277944525,-1557.2646124491
CC12CC3C(C=O)C1N23,1.5402,75.45,-0.2384,-0.0291,0.2092,1083.8487,0.14727,30.154,-1772.1193014861,-1783.1352219811,-1793.211133994,-1649.705473275
c1cnn2c(n1)cnn2,4.627,70.32,-0.2606,-0.1016,0.1591,868.2475,0.081569,21.611,-1274.158907027,-1281.3708679641,-1287.888803947,-1189.167833049
CN1C(C#C)C(O)C1=O,3.8899,72.7,-0.2445,0.0103,0.2548,1129.5753,0.122005,33.289,-1610.572757017,-1618.8803486681,-1627.770268671,-1502.489351839
CC1C(O)C11CCC=C1,1.3073,85.66,-0.2142,0.0301,0.2444,1209.7319,0.18256,34.709,-2037.040423597,-2050.003504519,-2061.858404547,-1895.620602794
COC1C2C(O)C2C1=O,2.9107,69.34,-0.2331,-0.0224,0.2108,1056.9683,0.134648,31.461,-1666.0363950001,-1675.8299279631,-1685.3128439711,-1550.501947956
C1OCC23CN=CN2C13,1.6933,72.12,-0.241,-0.0031,0.2379,982.8215,0.138965,26.556,-1677.963458563,-1688.885880217,-1698.368168716,-1560.853963929
COCC1(C)CN2CC12,2.3382,82.36,-0.2298,0.0809,0.3108,1357.0468,0.193256,35.445,-2014.1350900791,-2027.743877762,-2040.191146286,-1866.09881438
O=C1COCC(C1)C#C,2.8014,73.67,-0.237,-0.0267,0.2103,1095.3981,0.135237,31.317,-1725.3435256081,-1735.227419867,-1744.710335875,-1610.061964691
CC#CCC1(CO1)C=O,1.8157,77.76,-0.2467,-0.0369,0.2098,1453.2179,0.13199,33.911,-1712.6226631601,-1721.4611274251,-1730.943415924,-1599.7193613531
CC1=NC(=CN1)C1CN1,4.718,80.68,-0.2037,0.0283,0.2319,1298.6888,0.149916,30.944,-1768.669884513,-1779.403425958,-1789.479337971,-1646.566673257
CN=C1CN=C(N1)OC,2.9311,77.62,-0.2212,0.0142,0.2354,1421.2976,0.147273,33.099,-1718.910930849,-1728.902756656,-1738.978668669,-1597.551317758
C1CC1(C=O)NCC#N,3.2563,73.45,-0.2465,-0.0296,0.2169,1188.9254,0.134936,32.686,-1685.961060768,-1695.425151506,-1704.908067514,-1570.9800766621
CC12OC(=N)C3C1CC23,3.183,77.55,-0.2516,0.0233,0.275,996.3226,0.149354,28.981,-1788.342291663,-1799.911047587,-1809.9869596,-1664.987827461
O=CC1C2CC3(CC3)C12,3.4667,81.1,-0.234,-0.0164,0.2175,1191.2295,0.158958,31.389,-1888.9771650111,-1900.8006895891,-1911.469597607,-1760.277579147
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C1CC2C3C4CC3C24C1,0.3012,86.44,-0.2563,0.0887,0.3449,1019.4131,0.185532,29.119,-2040.530628655,-2054.8798769581,-2066.734149477,-1897.7076977281
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OC1CC11CC(O)C1,0.2651,68.24,-0.2341,0.0709,0.305,1082.9297,0.152216,31.506,-1686.597982403,-1697.2750480381,-1707.35158756,-1567.036182597
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OCC1(O)C2C3OC2C13,3.5623,67.34,-0.2278,0.0537,0.2814,1083.266,0.13465,30.551,-1616.1444094281,-1626.3960239611,-1635.8789399691,-1499.878914399
C#CCNC(=O)CC=O,3.3941,74.25,-0.2527,-0.0301,0.2226,1766.3135,0.120888,33.868,-1625.562692009,-1633.5295462731,-1642.419466276,-1519.196778964
CN(C)C(=O)CNC=O,4.2061,76.01,-0.2445,0.0144,0.2589,1640.0769,0.157771,35.486,-1798.419458694,-1808.651620448,-1819.320528466,-1672.071149053
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CC1CC2C3CC2C13O,1.4059,81.63,-0.2525,0.0735,0.326,1028.2368,0.183882,32.359,-2020.2219273791,-2033.9524518081,-2045.807351836,-1877.5270082881
C(C(=O)N(C=O)C=O)N,3.6222,64.83,-0.2597,-0.052,0.2077,1347.7816,0.110352,32.309,-1491.552497478,-1498.744378127,-1507.041302125,-1391.567723454
CCC1(C)CC2CC12C,0.2679,92.28,-0.2406,0.083,0.3236,1268.5316,0.228032,39.22,-2332.3982422441,-2348.3783864381,-2362.605270486,-2164.572842721
CCC1(CC1)C(O)C#N,3.6542,78.7,-0.2931,0.0136,0.3067,1249.623,0.169433,36.427,-1926.1652308781,-1937.7239466581,-1948.985850681,-1791.9128178731
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C(COC=O)C#CC=O,2.0651,75.73,-0.2764,-0.0722,0.2042,2416.3131,0.109235,31.654,-1557.1673485541,-1564.2563177271,-1572.553241725,-1458.007748865
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CCC1COCCC1C,1.379,88.29,-0.2389,0.078,0.3169,1389.4112,0.230093,37.582,-2300.4021858431,-2316.495281657,-2330.722165705,-2132.578668847
C#CC1OC2(CC12)C#N,4.6339,74.54,-0.2652,-0.024,0.2412,1193.9464,0.099395,29.388,-1504.0217288171,-1511.5292464931,-1519.232546977,-1408.309036065
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C1OC2CCOC1C=C2,1.5504,74.72,-0.2453,-0.004,0.2413,905.268,0.162725,28.648,-1859.02678795,-1871.5606527161,-1882.228933225,-1728.971782646
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CCc1c([nH]c(n1)O)N,1.5466,74.99,-0.1919,0.0544,0.2463,1297.2494,0.148405,34.525,-1732.797705019,-1742.8428690911,-1752.9187811041,-1611.1368876081
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C(#N)C(=O)C(F)(F)F,1.2972,39.07,-0.3347,-0.1289,0.2058,794.6873,0.032052,23.438,-890.0104474071,-892.615864775,-896.762444247,-836.556093242
NC(=O)C1CCC2NC12,4.1824,74.86,-0.2295,0.0409,0.2704,1135.7516,0.162246,31.555,-1832.156225061,-1843.944609135,-1854.613517153,-1703.092683977
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CC(CO)C1(C)CC1O,2.7551,81.51,-0.2462,0.0733,0.3194,1347.5347,0.203215,40.58,-2100.4018898541,-2114.001264902,-2127.04215694,-1946.488364861
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COC(C)CN1CC1,0.8376,76.05,-0.2332,0.0921,0.3253,1295.5449,0.186912,33.952,-1873.8799259801,-1886.571295505,-1898.426823042,-1735.18161171
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CC(O)C1(CO)CCC1,2.6212,81.09,-0.2536,0.0689,0.3225,1242.2627,0.204319,38.971,-2101.8501806261,-2115.8040982591,-2128.844990297,-1947.5545026521
C1CC(C1)(CCCO)O,1.9935,82.23,-0.2525,0.0743,0.3268,1732.7174,0.204199,38.5,-2103.492371679,-2117.3816558851,-2130.4219204141,-1949.791572237
C1CN1CC#CC=O,3.9549,73.82,-0.2533,-0.0605,0.1928,1546.7642,0.116979,28.309,-1485.74050912,-1493.786429518,-1502.083981025,-1387.0038504971
c1(c(n[nH]n1)N)C(=N)N,2.7871,70.41,-0.2248,-0.0246,0.2003,1093.9626,0.116895,29.947,-1428.349163489,-1436.754646544,-1445.051570542,-1324.557919871
CC1NC1C1CC(=O)N1,3.9801,77.5,-0.2446,0.0383,0.2829,1477.4397,0.159471,33.026,-1813.9101458681,-1825.1764424541,-1835.844722963,-1685.7370400551
CC(C)C(C)(C=O)C=O,2.0375,79.49,-0.2543,-0.0608,0.1935,1222.0829,0.177671,38.898,-2003.2076483531,-2014.9728145941,-2026.827714622,-1863.0848886531
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Cn1c2c(nn1)OCO2,4.7145,64.38,-0.2075,0.0006,0.2082,997.5714,0.10219,26.332,-1371.208821458,-1379.015033418,-1386.718333902,-1274.468896473
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CC1(CCCN1)C#N,4.7616,70.99,-0.2496,0.0338,0.2834,910.3853,0.155569,29.775,-1728.60531739,-1739.5804498001,-1749.656989322,-1608.773061205
COC(C)C(C)CC#N,4.8239,83.65,-0.264,0.0362,0.3003,1652.1346,0.191434,39.06,-2061.0407603201,-2073.6518086931,-2086.099704726,-1914.4772482441
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CNc1c(nc([nH]1)O)O,0.674,68.15,-0.1806,0.0577,0.2382,1236.4979,0.124958,32.939,-1545.731624538,-1554.297749897,-1563.1876699,-1436.716368495
Cc1cc(c(=O)on1)N,5.7194,74.34,-0.2283,-0.053,0.1752,1144.5248,0.112072,31.002,-1530.899821814,-1538.990295351,-1547.287219349,-1428.096904871
CC1(O)C2OC1C2(C)O,2.7007,72.02,-0.2498,0.0572,0.307,1084.4508,0.15613,35.415,-1766.3606513931,-1777.630085524,-1788.298993542,-1637.136468005
CC1(C)C2CC(=O)C12O,2.5949,77.44,-0.2379,-0.0107,0.2271,1098.9847,0.156901,35.126,-1858.7695092601,-1869.8877137221,-1880.5566217401,-1730.1734623811
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CC(CCO)C(N)=O,2.3657,68.23,-0.2427,0.0333,0.2761,1305.9645,0.163639,35.215,-1746.5012465611,-1756.949271411,-1767.618806938,-1622.097587311
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CC1NC11CCC1C#C,0.9436,85.77,-0.2385,0.0395,0.278,1230.0034,0.169796,35.091,-1937.474825585,-1949.48848539,-1960.750389413,-1802.691539966
C1C2OC1C21CC=CC1,1.7914,79.65,-0.2342,0.0275,0.2616,1063.7095,0.160266,29.117,-1873.37164369,-1885.725413373,-1896.394321391,-1744.572283895
O=C1NC23CC12C=CC3,3.8034,73.43,-0.238,0.0007,0.2387,932.2719,0.1264,27.374,-1668.82253496,-1678.8375786,-1687.727498603,-1558.651407339
CC1C2CC2C1OC=N,3.415,81.67,-0.2532,0.0271,0.2804,1290.9985,0.170608,33.196,-1907.2652873071,-1919.4019388761,-1930.663842899,-1772.7555956121
CC1(OCC11CO1)C=O,3.2068,68.47,-0.2481,-0.0372,0.2109,1048.6568,0.132462,32.095,-1662.4301007771,-1671.9437647261,-1681.4266807341,-1547.3844832441
CC1CC(C1)NC=O,3.7282,73.9,-0.2477,0.0321,0.2797,1239.6171,0.165758,30.978,-1790.180265524,-1801.7314511961,-1812.400986723,-1664.2172464091
CC1C2CCCC1(C)O2,1.6276,83.94,-0.2325,0.0785,0.3111,1083.7798,0.207025,34.927,-2169.4523527051,-2184.4159323191,-2197.456824357,-2013.962525104
OC1C(O)C11CNC1=O,3.2374,66.82,-0.2382,0.0306,0.2688,1112.4201,0.123306,31.9,-1564.9070445601,-1573.599299228,-1582.489219231,-1456.1321244641
C1OC1C12CC1CC2,1.5813,72.08,-0.2449,0.0829,0.3278,954.2928,0.15447,27.624,-1729.699065577,-1741.200678038,-1751.27721756,-1609.367312228
CCNc1c(n[nH]n1)C,1.5249,79.44,-0.2004,0.0155,0.2159,1448.1445,0.160273,33.898,-1774.956897184,-1785.866141149,-1796.534421658,-1646.655152026
CC1(C)OC(C#N)C1N,3.5361,75.56,-0.2552,0.0042,0.2594,1148.9785,0.157817,35.817,-1814.1580119231,-1824.9731295381,-1835.642037556,-1685.756492834
N#CCC1COC=N1,4.9281,62.15,-0.2683,0.0026,0.2709,1023.6104,0.108842,24.888,-1430.2021975661,-1438.160894213,-1445.865449715,-1336.538321699
C1C(CO1)(CC=O)C=O,2.7508,68.5,-0.2555,-0.0341,0.2213,1105.6837,0.133032,31.366,-1680.0737713301,-1689.5020940551,-1698.985010063,-1565.429132048
O=C1OC2C=CCNC12,4.9453,70.04,-0.2321,-0.0089,0.2231,1038.8912,0.126674,27.379,-1635.8444269741,-1645.583366654,-1654.473286657,-1526.077415149
CC(CC1CO1)C(C)=O,1.19,79.42,-0.2416,-0.0114,0.2302,1574.0022,0.179299,36.769,-1988.3225073641,-2000.3970355421,-2012.2519355701,-1848.7475630211
C1CC(=NO)C2(C1)CC2,0.8479,82.81,-0.2261,0.0111,0.2372,1194.6915,0.171537,33.3,-1907.127235327,-1919.5556785811,-1930.816955095,-1771.663102443
CCC1=CCC2(O)CC12,1.1843,84.99,-0.2192,0.0255,0.2447,1315.9762,0.182145,35.0,-2040.105805062,-2053.1109290871,-2064.965829115,-1898.5849553101
N#CC1CCC(C1)C#N,0.3247,75.91,-0.3248,0.0115,0.3364,1256.82,0.138213,30.03,-1770.656578007,-1780.5705926981,-1790.053508706,-1656.141205579
CC(=O)C12CC1CC2=O,1.9703,74.62,-0.2434,-0.0264,0.217,1097.3676,0.133916,31.594,-1748.157242812,-1757.815233831,-1767.298149839,-1633.4799730621
CC1OC2(C)COC1C2,1.3012,77.6,-0.2366,0.0876,0.3242,1042.2722,0.183365,32.852,-1997.9804983831,-2011.535947801,-2023.390847829,-1855.1964730141
O=C1C2OC2CC1C#N,5.6748,65.69,-0.2687,-0.0598,0.2089,967.3246,0.101457,27.034,-1508.4921029331,-1516.3315728701,-1524.035500863,-1412.363371714
C1C2(COCO1)CO2,3.1513,60.38,-0.2534,0.078,0.3314,845.3224,0.13173,25.625,-1516.5850865061,-1526.619582925,-1535.510130437,-1408.627810637
c1cc([nH]c1N)OC=O,4.3296,71.57,-0.1958,-0.0027,0.1931,1421.0129,0.11287,30.65,-1541.86491408,-1549.831140835,-1558.128064833,-1439.734059276
CN1C2CC1C(=O)C2,3.4602,68.43,-0.2172,-0.0079,0.2093,849.8103,0.143147,27.004,-1637.7589569331,-1648.5878797461,-1658.071423263,-1523.281862554
Cc1cc([nH]c1CO)O,1.7853,77.09,-0.1812,0.0449,0.2261,1311.4684,0.14711,34.978,-1771.7747990451,-1781.7666248521,-1791.8425368651,-1650.3549450901
CCCC1(C)CN1C,1.1314,82.59,-0.2179,0.081,0.2989,1233.4718,0.210124,36.67,-2065.8418316791,-2080.0693432361,-2093.110862783,-1913.7957734701
CCCC(C)C#CCO,1.2181,92.91,-0.2394,0.0366,0.276,2311.5963,0.202778,40.819,-2147.1713906421,-2160.1696120681,-2173.209876597,-1996.2353958541
CC(O)C1=NCC(C)O1,3.3215,76.34,-0.2527,0.0211,0.2739,1334.0585,0.170213,34.779,-1894.735815104,-1906.51039398,-1917.772298003,-1760.2593813861
NC1=C(O)C=CC(=N)O1,4.0676,77.53,-0.1841,-0.0293,0.1548,1120.5076,0.112982,31.294,-1533.0791605711,-1541.323373813,-1549.620297811,-1429.981314398
CC1OCC2N(C)C12C,0.7155,82.15,-0.216,0.0834,0.2994,1084.2966,0.193569,35.775,-2041.0602462511,-2054.783240572,-2067.231136605,-1892.244604374
C1CN2C3COCC1C23,1.3319,76.68,-0.2231,0.0814,0.3044,919.1792,0.175494,28.177,-1916.629604114,-1930.1624632081,-1941.424367231,-1779.752948471
OCC1CN(C=O)C1=N,4.2131,72.61,-0.2636,-0.0362,0.2273,1285.0641,0.136374,31.216,-1648.3193058941,-1657.95407908,-1667.436995088,-1532.901575524
c1c2c(on1)NC(=O)C2,0.9859,65.47,-0.2292,-0.0202,0.209,1036.9035,0.091237,25.241,-1403.155304648,-1410.56493092,-1417.675862908,-1312.6816845371
CC12C3CC1(C)OC23,1.8201,71.3,-0.2226,0.0895,0.3121,818.5587,0.152973,29.168,-1729.906143547,-1741.2345635241,-1751.311103046,-1609.3045613281
N=C1OCC2C3OC1C23,3.7754,68.96,-0.2536,0.0057,0.2593,907.4433,0.127012,26.206,-1602.952287721,-1613.0834205261,-1621.973340529,-1492.566552022
C1CC2C1C1OCC=C21,1.41,80.73,-0.2269,0.0023,0.2292,994.2438,0.161434,28.349,-1881.393091237,-1893.8924430081,-1904.561351026,-1751.792402449
CC1C=CC2NC2C1C,1.4518,86.84,-0.2262,0.0176,0.2438,1101.9115,0.196352,34.129,-2098.542580687,-2112.7933100771,-2125.24120611,-1949.4909954261
CN(C)C(=O)NC=N,3.0971,70.93,-0.2416,0.0085,0.2501,1186.9921,0.141873,31.748,-1578.365230083,-1587.556981915,-1597.040525432,-1465.903067103
COC1CNC11COC1,3.0308,75.58,-0.2251,0.0669,0.292,1240.8693,0.170357,32.804,-1834.3142285121,-1846.430799793,-1857.692703816,-1699.365908026
c1c(n[nH]n1)C#N,4.0224,50.77,-0.2935,-0.0524,0.2411,650.1846,0.058518,17.891,-974.679609268,-979.458717812,-984.198920798,-914.400467219
C#CCCCC#CC#N,4.9943,90.67,-0.2739,-0.0408,0.2331,2329.9221,0.122205,33.835,-1702.1143974461,-1710.1985958931,-1719.088515896,-1595.4497901171
CCc1cnc(nn1)N,1.979,80.28,-0.2224,-0.0573,0.1651,1303.6317,0.137218,31.307,-1662.399980345,-1672.206690997,-1681.688979496,-1546.69045829
CC1=CCc2c1cn[nH]2,2.3699,80.9,-0.2011,0.0046,0.2057,1091.4827,0.139063,28.741,-1761.0512977441,-1771.5564259131,-1781.039341921,-1644.6138652491
CN=C1CNCC(=O)N1,0.9739,76.87,-0.2343,-0.017,0.2173,1248.7815,0.149653,31.656,-1728.115232861,-1738.710094817,-1748.785379321,-1605.793648473
O=CCC1CC1C#C,2.5443,72.69,-0.2451,-0.0232,0.2219,1198.6251,0.127914,30.183,-1613.855884105,-1622.7740420131,-1631.663962016,-1508.308242796
CC1(C)C2C(=O)CC12C,3.6164,84.3,-0.2338,-0.0049,0.2289,1172.1766,0.180222,36.501,-2041.9343662881,-2054.6407960291,-2066.495696057,-1900.368963397
O=C1CC2CN2C(=O)C1,3.1115,69.47,-0.2517,-0.0325,0.2192,1041.9819,0.124859,28.45,-1644.043459568,-1653.5659086431,-1662.455828646,-1534.6655033231
CC#CCC1OC1C=O,2.913,80.18,-0.2559,-0.0443,0.2116,1913.6469,0.13209,33.675,-1711.41157079,-1720.204854407,-1729.687770415,-1599.1847236851
COCC(C)C(N)C#N,3.4811,80.63,-0.2567,0.026,0.2827,1655.9621,0.180924,38.41,-1938.569201281,-1950.333112504,-1962.188012532,-1798.355452776
NC(C#C)C1(CN1)C#N,5.9564,75.36,-0.2661,0.0096,0.2757,1149.1448,0.123536,33.658,-1587.1133330521,-1595.5828220251,-1604.472742028,-1478.512860458
OCCC(=O)C1CC1O,1.9778,73.94,-0.2426,-0.0234,0.2192,1621.0215,0.157098,35.052,-1809.8865581601,-1820.699165739,-1831.368073757,-1682.3798669051
CC1CC(C=O)C(=O)O1,3.1562,68.48,-0.269,-0.0448,0.2242,1084.6036,0.135264,30.665,-1725.8461603171,-1735.598277686,-1745.0805661851,-1610.7898751311
CC1CC(O1)=NCCO,4.5485,80.52,-0.243,0.0207,0.2637,1776.6216,0.170012,34.583,-1875.493879128,-1887.243357644,-1898.505261667,-1741.3751255401
O=C1OC2CCC1O2,3.7223,55.45,-0.2638,0.0038,0.2676,709.5193,0.110102,22.349,-1438.9258276841,-1447.8132376511,-1455.517793153,-1343.704474479
CC1C2OCC12NC=O,2.962,73.14,-0.2332,0.0188,0.252,1145.8476,0.146877,32.024,-1735.6924040361,-1746.216357475,-1756.291641979,-1613.7899956601
OCC12OC1CNC2=O,5.2734,64.92,-0.2517,-0.0014,0.2503,1034.23,0.125356,29.497,-1584.3202904931,-1593.6557418861,-1602.5456618891,-1474.565201339
C1CC12CC=CC23CC3,0.0777,88.05,-0.2163,0.0282,0.2446,1072.5775,0.183586,32.6,-2080.396902934,-2094.0973069311,-2105.95157945,-1938.1832832461
Cc1coc(c1O)OC,1.3843,72.68,-0.1901,0.0326,0.2227,1247.8106,0.134261,33.355,-1694.3740739311,-1703.6097513931,-1713.0926674011,-1579.545574512
CC1CC2OCOC2=N1,2.3337,73.14,-0.2547,0.0171,0.2719,1152.094,0.149588,29.052,-1759.0758994121,-1770.354118669,-1780.4300306821,-1636.0276596021
CCC1CC(C#N)C1O,3.6422,80.3,-0.277,0.0211,0.2981,1415.5236,0.170398,35.103,-1932.573980295,-1944.3410290631,-1955.602933086,-1798.1038216671
O=CCC1=CCC2CC12,2.5457,82.53,-0.2288,-0.0282,0.2006,1318.5357,0.159295,31.126,-1919.5883090491,-1931.2505638141,-1941.919471832,-1791.8575970811
CC12NC1(CO)CC2=O,1.5486,73.6,-0.2431,-0.0219,0.2213,1208.2671,0.146274,33.441,-1736.6073121581,-1746.864574272,-1756.940486285,-1614.979125215
CC1OCCC1(C)C=O,1.686,78.42,-0.2503,-0.0287,0.2216,1150.3353,0.181256,35.245,-2001.3514767311,-2013.994528063,-2025.849428091,-1860.377814827
O=C1NC(CC#N)CO1,4.932,65.45,-0.2788,0.0104,0.2892,1216.4922,0.114333,28.501,-1554.474707435,-1562.821204644,-1571.117501133,-1452.064611126
CC#CC(C)(O)C(C)O,2.441,83.89,-0.2487,0.0377,0.2863,1495.3838,0.177882,41.337,-1974.4357331941,-1985.8206289811,-1997.675529009,-1835.9783823801
OC(C=O)C(=O)C1CN1,2.8368,68.28,-0.2613,-0.0639,0.1974,1267.8903,0.122022,31.629,-1565.0199961801,-1573.57921894,-1582.469138943,-1456.858152377
CC(=O)C1C2CC1C2O,2.1698,76.29,-0.2361,-0.0109,0.2252,1215.9477,0.158072,32.839,-1838.3949195391,-1849.7860904161,-1860.454998434,-1710.202988456
COCC(C=O)C(C)=O,1.8934,74.57,-0.2536,-0.0488,0.2048,1495.7727,0.154461,36.205,-1820.9112637811,-1831.0336114601,-1841.7025194781,-1694.407331908
CN1CC1C1=CON=C1,2.0137,74.62,-0.2339,-0.0182,0.2157,1199.4338,0.13664,29.22,-1661.085976499,-1671.235934574,-1680.718850582,-1545.490033573
CC(O)C1(CN1C)C#C,1.3018,82.41,-0.2349,0.0349,0.2698,1190.4355,0.167289,38.325,-1882.871502441,-1894.193647328,-1905.455551351,-1748.40322634
CC(C#C)C(=O)C1CO1,1.9264,74.92,-0.2475,-0.0359,0.2117,1196.8541,0.132253,34.083,-1707.723700397,-1716.815050789,-1726.2979667971,-1593.6036586391
c1cc(n(c1)C(=O)N)N,1.6262,74.34,-0.1776,-0.0015,0.1761,1082.711,0.126611,31.573,-1622.861893273,-1632.037329871,-1640.926622365,-1513.042170692
C1C2CC1C=CC=C2,0.5618,77.88,-0.2065,-0.0272,0.1793,787.253,0.157772,25.934,-1813.9572090431,-1826.080682923,-1836.157222445,-1692.788986197
CC(C)CCC(C)O,1.425,82.24,-0.2607,0.0737,0.3344,1607.0327,0.220796,39.214,-2149.238405288,-2163.7834363991,-2177.417951951,-1991.6959957481
Cn1c(cnc1N)C#N,5.2475,77.24,-0.2176,-0.0191,0.1985,1136.7409,0.114808,30.243,-1554.249431704,-1562.288449503,-1570.585373501,-1451.615942191
CCC(=O)NC(=O)N,5.9312,63.48,-0.246,-0.0026,0.2434,1247.9497,0.129476,31.609,-1534.502350983,-1543.004470424,-1551.894390427,-1428.7055886011
Cc1c(n(c(n1)O)C)C,2.2542,79.66,-0.1863,0.0573,0.2436,1220.1831,0.158636,35.229,-1852.257220858,-1862.941189092,-1873.61009711,-1724.171966305
CC1CC2C3CC3CC12,0.2752,87.25,-0.2544,0.071,0.3254,1095.0709,0.208686,32.739,-2209.270308791,-2224.7729186361,-2237.813810674,-2053.622348922
N=C1OC2(CC1C2)C#C,2.9649,77.66,-0.2572,0.0177,0.2749,1066.904,0.124892,29.264,-1648.803742842,-1658.461733861,-1667.351653864,-1539.081911665
CC1=CCOC2CC12,1.4147,73.95,-0.227,0.0196,0.2466,901.8835,0.154635,28.422,-1757.975876135,-1769.385244773,-1779.461784295,-1637.474695356
CCOC1CC(C1)=NO,1.3829,81.58,-0.2415,0.0071,0.2486,1832.4955,0.168203,35.669,-1839.2075436941,-1850.771907055,-1862.033811078,-1705.1170280111
N=COCC#CCC=O,2.5667,77.62,-0.2608,-0.0382,0.2227,2156.6434,0.120862,32.969,-1604.056703561,-1611.9055861331,-1620.795506136,-1498.554870409
COC12COC(C1)OC2,2.0731,69.59,-0.2492,0.0701,0.3192,1040.7071,0.160567,30.191,-1803.3893299741,-1815.4067548331,-1826.0756628511,-1673.879002482
CCC1(C)C2OC=NC12,1.5266,77.84,-0.2356,0.0153,0.2509,1088.7415,0.171154,32.913,-1927.5068451201,-1939.8706549471,-1951.13255897,-1792.0734601771
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CNc1c(cccn1)N,2.5313,85.48,-0.1891,0.0028,0.1919,1179.2536,0.150957,31.848,-1792.739247226,-1803.549972278,-1813.625884291,-1669.944521052
CC12CC(C=C1)C2C#C,0.6663,85.71,-0.2279,0.0078,0.2357,1048.0688,0.158577,32.968,-1925.372687011,-1937.1460108691,-1947.814918887,-1796.540696748
CC1CC(C)C(C)=C1,0.3106,85.04,-0.2244,0.0337,0.2581,1133.7956,0.199929,34.209,-2086.193831076,-2100.0912728991,-2112.539796441,-1940.376427201
C#CC1=CCNC(=O)N1,3.2562,77.85,-0.2164,-0.0283,0.188,1202.9146,0.113577,30.65,-1578.9262231291,-1587.075682512,-1595.37260651,-1476.652296273
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N#CC1CC2CCN1C2,4.3706,77.8,-0.2461,0.0206,0.2667,1019.4872,0.163841,28.696,-1875.307508955,-1887.7365797181,-1898.405487736,-1745.4884470351
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C(=O)C#CC#CC#N,2.648,88.85,-0.2944,-0.1283,0.1661,1771.6672,0.047464,24.54,-1127.7121116251,-1130.9224476691,-1135.662023146,-1067.9073663801
O=C1NC2(CC2)C2NC12,4.238,73.74,-0.2291,0.0212,0.2503,1053.4995,0.137666,29.539,-1686.285482921,-1696.739155352,-1706.221443851,-1569.742001405
OC1C2COC12CC#C,1.6045,72.88,-0.2376,0.0416,0.2792,1173.3152,0.134117,32.413,-1682.2964082081,-1692.0391129421,-1701.52202895,-1567.1089736411
CCCC(OCC)C#C,0.745,89.7,-0.2601,0.041,0.3012,1777.0172,0.201978,40.531,-2143.969839724,-2157.219692259,-2170.260584297,-1991.5315883901
CCC1=CC(O)CCC1,1.9575,88.79,-0.2327,0.0181,0.2508,1477.7566,0.206613,36.567,-2180.5548694421,-2194.9963615681,-2208.037253606,-2026.1901654781
CC#CC1OC1C#N,3.5567,67.98,-0.2669,-0.0124,0.2545,1126.6236,0.093308,27.792,-1374.5327366311,-1380.8348095181,-1387.946369015,-1289.759408276
O=C1C2NC2C11CCC1,3.5794,76.63,-0.2331,-0.0184,0.2147,1056.5465,0.148173,29.9,-1772.6068759791,-1783.7332380581,-1793.809150071,-1650.112099107
Cc1cnc(nc1)OC,2.2739,79.61,-0.2394,-0.0346,0.2048,1307.7502,0.136827,30.283,-1729.685887888,-1739.420435005,-1748.903351013,-1614.955907382
NC1C(C#N)C1C#N,5.5536,63.26,-0.2655,-0.0123,0.2532,853.3305,0.095993,27.477,-1354.572930359,-1361.235820921,-1368.346752909,-1267.494761447
CC1CCOC(C)(C)C1,1.2023,88.88,-0.2409,0.0796,0.3206,1311.642,0.228828,38.881,-2307.8174596961,-2323.9049079291,-2338.131791977,-2139.503858171
CC(O)C(O)C1CC1C,2.2935,81.72,-0.2503,0.0609,0.3113,1415.4771,0.203853,39.779,-2104.7988454171,-2118.5965133091,-2131.6367778381,-1950.804371763
CCN=C1CC(CC)O1,2.3481,87.31,-0.2442,0.0334,0.2776,1724.6901,0.192941,36.431,-2059.25235967,-2072.4300486701,-2084.877944703,-1912.476749552
CC1OC2C3NC3C12,2.9174,67.15,-0.2282,0.0676,0.2958,778.1537,0.143104,26.469,-1598.7988056501,-1609.768917988,-1619.252461505,-1484.112123265
O=CNC(CC#N)C#C,5.7573,73.12,-0.268,0.0022,0.2702,1286.9416,0.11067,32.807,-1563.520877179,-1570.8953629471,-1579.192286945,-1462.645667884
c1nc(no1)OCC=O,2.3639,60.43,-0.2742,-0.0438,0.2304,1475.1137,0.088089,26.372,-1332.6226655391,-1339.247278052,-1346.35821004,-1243.771783702
COc1ccc(nc1)F,3.0631,71.69,-0.2298,-0.0304,0.1994,1275.0719,0.11317,28.098,-1577.9755469941,-1586.5925005821,-1594.8894245801,-1475.2755415271
OC1C2CC2(O)C11CO1,2.0871,68.37,-0.2465,0.0656,0.312,1022.7622,0.134204,32.243,-1643.7516678831,-1653.629914561,-1663.112830569,-1527.767924395
CC#CC1(COC1)C#N,3.9694,78.39,-0.271,0.0046,0.2755,1380.0141,0.122426,32.127,-1650.5086847951,-1658.6951672091,-1667.584459703,-1544.824246524
C#CCc1c(nco1)N,1.623,72.79,-0.199,0.0086,0.2076,1159.8671,0.112796,30.766,-1561.2681198691,-1569.3905963651,-1577.687520363,-1459.061963985
CCC1C2NC2C2NC12,2.408,81.37,-0.2219,0.0649,0.2868,1138.7511,0.184908,32.079,-1959.898232191,-1973.5145499821,-1985.36945001,-1817.369602985
CC12OC1C1OC21C,3.3992,63.92,-0.2433,0.0513,0.2946,815.3243,0.127557,28.764,-1533.8911572171,-1543.39603604,-1552.286583552,-1426.499266957
OCC1OCOC2CC12,1.7405,70.8,-0.2549,0.0797,0.3345,1170.0987,0.160667,31.134,-1795.9589959051,-1807.803855789,-1818.472763807,-1666.702809558
CC12CC3C(C1O)C23O,0.6969,74.54,-0.238,0.0651,0.3031,1026.3591,0.158164,33.799,-1828.3240275981,-1839.8174824421,-1850.48639046,-1699.2090307761
OC1C2OC(=O)C1C=C2,3.5703,64.32,-0.2559,-0.0293,0.2266,877.5696,0.114531,26.841,-1579.2537828271,-1588.43863206,-1596.735556058,-1475.54976296
CC(C)(C#N)C1(CC1)O,3.2773,78.49,-0.2704,0.0332,0.3036,1127.3924,0.16858,37.534,-1929.423257606,-1941.0296640701,-1952.290940584,-1794.5251378401
CN1C2CC2(O)C1C#N,3.9663,72.86,-0.228,0.0089,0.2369,1063.5398,0.134881,32.327,-1660.363086131,-1670.07755296,-1679.560468968,-1544.551280109
CC12CC=CC(O1)C2O,1.1527,75.13,-0.2359,0.0037,0.2396,1002.538,0.159556,32.049,-1855.4957948071,-1867.4266234241,-1878.094903933,-1725.8969885461
CC(C)C12CC1C(C)C2,0.3405,92.98,-0.2415,0.084,0.3256,1445.9101,0.228117,38.916,-2332.592142525,-2348.5107908371,-2362.737047376,-2165.1281881861
CCC1(C)CC2NC12,1.5581,78.04,-0.2243,0.0881,0.3124,991.4783,0.188704,32.607,-1928.970196108,-1942.4064188161,-1954.261946353,-1788.938425213
OC1C2OCCC12O,1.274,59.5,-0.2333,0.0709,0.3041,801.0075,0.130682,28.107,-1516.5806939431,-1526.27131543,-1535.161862942,-1408.807278211
CC1(CC#CC=O)CO1,4.294,80.29,-0.2658,-0.0609,0.2049,1770.4161,0.132316,33.627,-1711.2785388821,-1720.2161495691,-1729.699065577,-1598.2070646631
OC12CC1(O)C(=O)OC2,2.0295,61.21,-0.2588,-0.004,0.2548,969.6404,0.111203,30.662,-1519.8970790081,-1528.024575576,-1536.321499574,-1417.23535159
OCC1C2N1CC2=O,2.8582,61.7,-0.248,-0.028,0.2201,900.421,0.118447,27.061,-1446.1861068141,-1454.903461842,-1463.201013349,-1345.6604200321
CC1OCCCC1CO,2.0075,81.27,-0.2407,0.075,0.3157,1321.2195,0.206644,36.387,-2116.7641870291,-2131.2577624021,-2144.29865444,-1961.7857792631
CC12NC1C1N=COC21,3.2471,71.26,-0.2321,0.0282,0.2603,951.524,0.137864,27.99,-1667.654113202,-1678.3468665621,-1687.82978257,-1550.722203615
CC1NC11COC1CO,1.9389,75.47,-0.2446,0.0517,0.2963,1333.948,0.17013,34.335,-1842.873451272,-1854.79737729,-1866.059281313,-1707.986626668
O=COCC1C2CN1C2,5.4022,73.78,-0.2461,0.0109,0.2569,1344.5652,0.148237,29.455,-1705.5167512441,-1716.479333474,-1726.554617978,-1583.628775575
CC(C)(C)CC#N,3.9293,67.57,-0.3136,0.0317,0.3453,854.0061,0.158246,31.164,-1699.022660603,-1709.7091388731,-1719.786305904,-1581.40425617
OC1C=CC(O)C11CN1,2.4773,72.78,-0.2384,-0.0059,0.2325,1060.6314,0.148357,32.29,-1731.2289325191,-1742.04028508,-1752.116197093,-1608.7052902331
CN1CC(N)C1C#N,5.0244,69.81,-0.2374,0.0169,0.2544,971.9301,0.142554,30.285,-1589.084338821,-1598.955055391,-1608.438598908,-1475.519642528
NC1=C(OC=N)N=CO1,2.1557,68.76,-0.2057,-0.0001,0.2056,1239.8552,0.101565,28.963,-1412.029536926,-1419.301738727,-1427.00566672,-1316.2810761611
CC#CC(=O)C,3.5644,56.61,-0.2532,-0.0449,0.2082,786.3721,0.093473,23.826,-1211.205949129,-1217.151596904,-1223.671415414,-1136.950299123
CCOCC1CN1CC,2.0163,87.73,-0.2167,0.0803,0.2971,1669.9187,0.21553,38.697,-2153.7476849621,-2168.270125749,-2181.904013792,-1993.85964678
CC1CN2C1C=CC2=O,4.3771,77.36,-0.2403,-0.0344,0.2059,1015.3991,0.149611,29.343,-1818.177834577,-1829.4284434381,-1839.504355451,-1695.4420942491
CCCC1CC1(C)C=O,2.7646,88.48,-0.2462,-0.0191,0.2271,1724.218,0.202878,38.773,-2173.006563681,-2186.6166063821,-2199.65749842,-2020.0286546071
CC1CC(O)C1(C)C#C,1.8174,84.76,-0.242,0.051,0.293,1216.2602,0.179949,38.549,-2014.39174126,-2026.7668462491,-2038.621746277,-1873.1369553241
CCCOCCC=O,2.9589,74.36,-0.2531,-0.0248,0.2283,2010.492,0.173842,33.755,-1840.3163520971,-1851.708150483,-1862.970682015,-1709.615012523
c1c(coc1N)CO,3.0367,64.42,-0.1872,0.0362,0.2234,1087.2555,0.119483,28.748,-1485.535941186,-1493.9608770201,-1502.258428527,-1385.121951006
CC(O)(C#N)C(O)C#N,0.7178,65.93,-0.307,-0.0194,0.2875,1128.998,0.109407,34.834,-1518.9250675671,-1526.0818077121,-1534.3787317101,-1417.195818523
CCN=C1NC2CC12O,2.331,79.92,-0.2161,0.0172,0.2332,1303.3777,0.158026,34.44,-1781.6235528,-1792.752424915,-1803.421332933,-1653.325572696
O=CCC1(CC#C)CN1,2.4427,77.6,-0.2494,-0.0345,0.215,1307.6973,0.144875,34.367,-1766.5093710261,-1776.4867641261,-1786.562676139,-1646.0991790521
OCCC1C2C3C1CN23,2.4441,78.11,-0.2353,0.0759,0.3112,1424.3465,0.171688,31.482,-1875.7153898051,-1888.3101229441,-1899.572026967,-1740.4269594411
c1[nH]c2c(n1)COC2=O,3.5766,65.44,-0.2548,-0.0356,0.2192,966.1559,0.093183,24.037,-1431.9617328021,-1439.5683969001,-1446.679328888,-1341.285427284
C(C#CC=O)C#CC=O,0.0308,81.02,-0.2785,-0.075,0.2035,2356.2522,0.08516,31.006,-1451.8939286781,-1457.2265001601,-1464.337432148,-1366.643693483
CCc1cnc(=O)on1,5.8646,70.75,-0.2731,-0.1059,0.1671,1275.5095,0.111637,29.033,-1514.999371263,-1523.242329487,-1531.539253485,-1412.774390109
OC12CN3CC1OCC23,0.5633,69.37,-0.2209,0.0738,0.2948,870.7282,0.150905,27.859,-1724.014461546,-1735.8982269881,-1745.974139001,-1599.985425169
OC(CC1CCO1)C#C,2.7136,78.19,-0.2442,0.0316,0.2758,1539.3559,0.157158,34.824,-1823.1828463611,-1833.9992189941,-1844.668127012,-1695.9246486701
CC1CC2C(CO)CC12,1.2548,85.46,-0.2572,0.0764,0.3335,1388.5718,0.205943,35.816,-2144.5728758731,-2159.1530474881,-2172.193939526,-1990.0952202891
[O-]C(=O)C12CN1C(=[NH2+])C2,3.2656,68.93,-0.2179,-0.0804,0.1376,1753.6782,0.106576,33.59,-1499.0763303881,-1505.899235745,-1514.196159743,-1400.787085682
C1C=C(COC1=O)C=O,3.6117,70.84,-0.2707,-0.0752,0.1955,1261.4869,0.112165,28.494,-1594.9597055881,-1603.227136663,-1611.524060661,-1493.298855025
OCC12OCC1C2C#N,3.6671,69.55,-0.259,0.025,0.284,1125.5347,0.123694,30.668,-1599.6616305251,-1608.586691032,-1617.475983526,-1490.9444412571
C1NC11C2NC1C1OC21,2.2132,70.82,-0.2361,0.0612,0.2973,893.1932,0.138272,27.103,-1619.819102132,-1630.880203275,-1640.363119283,-1502.456093862
C1OC2C3CC(O3)C=C12,1.6565,72.73,-0.2338,-0.0066,0.2272,922.8204,0.138364,26.415,-1696.5672178861,-1707.669734623,-1717.152650631,-1579.5813425251
CN=C1OCCNC1C,2.6477,82.82,-0.2286,0.0251,0.2537,1266.5399,0.183439,34.523,-1942.988747168,-1955.785538205,-1967.640438233,-1801.359338359
CCC(O)C1CC1O,2.705,71.27,-0.2524,0.0605,0.3129,1183.8502,0.175971,33.984,-1826.930957618,-1839.023683557,-1850.286215089,-1694.206529028
C1CC1NC2=NCCO2,1.3423,77.99,-0.2144,0.0643,0.2788,1427.5837,0.161118,31.158,-1816.651732689,-1828.158992731,-1838.827900749,-1688.392658143
C(=N)NC(=N)C(=O)N,0.926,62.44,-0.2484,-0.0407,0.2077,1044.6072,0.108999,28.467,-1350.059885631,-1357.551088073,-1365.255643575,-1255.78983607
c1cnoc1C2(CC2)O,2.5309,72.26,-0.242,-0.011,0.231,1117.5608,0.124303,29.474,-1611.2605068811,-1620.6449039761,-1629.534823979,-1501.8925907801
COC(C)CC1CC1C,0.9366,90.45,-0.2471,0.0862,0.3333,1768.5086,0.226605,40.525,-2280.5063854891,-2295.7008884151,-2309.927772463,-2114.4185583871
CCC12CC(C)(C1)C=C2,0.1435,90.51,-0.2199,0.0177,0.2376,1277.9137,0.205457,36.008,-2203.976015358,-2218.7877377941,-2231.828629832,-2049.0051377001
c1c(c([nH]c(=O)n1)N)F,6.8581,66.33,-0.2167,-0.0453,0.1715,1077.9642,0.090141,28.355,-1358.934117909,-1365.796556333,-1372.907488321,-1268.732209195
NC12C3CC1OC2=NC3,4.1142,71.43,-0.2269,-0.021,0.2059,863.2367,0.13792,28.502,-1641.759954317,-1652.539931428,-1662.022219927,-1524.55194077
CC1CC(C)(C#N)C1=O,5.1481,77.41,-0.2589,-0.0442,0.2146,1185.7375,0.145645,34.178,-1820.667790289,-1830.6897365281,-1840.765648541,-1699.5290603661
CCC1CC2=NC=CN12,4.0574,81.79,-0.2134,0.0421,0.2555,1214.0035,0.161252,30.464,-1873.211628895,-1884.9968754241,-1895.665155933,-1744.5082779771
CC12C3CC1CC23C#C,1.1064,87.91,-0.2244,0.0437,0.2682,1080.0014,0.158752,32.662,-1919.443981979,-1931.1721251891,-1941.841033207,-1790.734355971
CCC1OC2CC1C2=O,2.4855,75.47,-0.2258,-0.0185,0.2074,1148.7714,0.159265,31.328,-1857.1837940171,-1868.950842785,-1879.619750803,-1728.307250615
OC1(C=O)C2CC1C2=O,1.4687,66.72,-0.2515,-0.0557,0.1958,1026.5576,0.111162,29.248,-1540.0903186281,-1548.635108681,-1556.932032679,-1437.242221037
C1C2OC11CC3NC3C21,2.9536,75.14,-0.2287,0.0656,0.2944,911.663,0.150174,27.336,-1725.1151123321,-1737.173952785,-1747.249864798,-1601.173299706
OCC1C2OCC12C#N,2.8751,70.72,-0.2673,0.0024,0.2697,1214.102,0.124095,30.497,-1597.8531495871,-1606.807703017,-1615.69762302,-1489.215653962
CC1(O)C2OC2C11CN1,2.3732,71.36,-0.2415,0.058,0.2995,990.8715,0.145929,32.829,-1702.2850798941,-1713.013601267,-1723.08951328,-1579.472155959
COC1C2CC2C1C=O,2.5398,75.91,-0.2432,-0.0282,0.2151,1133.1855,0.157782,32.427,-1839.1479303391,-1850.4612901001,-1861.130198118,-1711.0369479171
c1c(nc2n1C=CC2)O,2.6939,74.21,-0.1906,-0.0129,0.1777,1079.126,0.115215,27.218,-1593.320024571,-1602.3718418961,-1610.668765894,-1489.6360849921
CC1C2OC1C2(N)C#N,4.2941,73.91,-0.2592,0.0209,0.2801,1131.9089,0.135264,32.181,-1647.8536942161,-1657.6635424131,-1667.146458421,-1531.821632535
CC1(O)CCC1C=O,1.6468,68.09,-0.2464,-0.0266,0.2198,930.1078,0.151381,31.744,-1713.1391030671,-1723.749652748,-1733.82619227,-1593.503257199
CCC1(NC1CO)C=O,1.4041,77.98,-0.2605,-0.0339,0.2265,1438.282,0.169052,36.137,-1865.4531076191,-1876.908911923,-1888.170815946,-1731.2427377171
C1C2CC3CC(CN12)O3,2.1463,77.61,-0.2125,0.0822,0.2947,971.2691,0.17419,29.321,-1896.5060179931,-1909.8349366621,-1921.096840685,-1759.7755719471
C1C2CC3(COC=N3)C12,1.5198,76.01,-0.2438,0.0221,0.2659,1055.013,0.149733,28.225,-1790.3992661651,-1801.8858184101,-1811.961730423,-1667.6522306751
OC1C2OC2CNC1=O,4.7094,64.43,-0.2606,0.0171,0.2777,989.5267,0.125939,28.826,-1586.5291221731,-1596.060983883,-1604.950903886,-1476.5882903551
Cc1coc(=O)c(n1)N,2.2749,74.24,-0.2125,-0.0491,0.1634,1127.1399,0.112492,30.841,-1556.5787451121,-1564.5512469571,-1572.8481709551,-1454.8250232171
CN1CC2(O)CC(=O)C12,3.396,73.57,-0.2161,-0.0209,0.1952,1113.3761,0.145386,32.954,-1728.263324985,-1738.747745357,-1748.823029861,-1606.079792577
Cn1c(cnn1)C#N,1.7899,63.56,-0.2835,-0.0601,0.2234,842.326,0.085481,23.708,-1249.513491052,-1255.857607042,-1262.376170534,-1168.373439807
CC#Cc1nnn(n1)C,2.4269,82.45,-0.2459,-0.0278,0.218,1599.2969,0.112362,29.768,-1497.899751013,-1505.6118366231,-1513.9087606211,-1397.38096683
CCC(C)(C#N)C#N,4.5469,68.98,-0.334,-0.009,0.325,976.7633,0.129066,31.684,-1609.4137478941,-1618.0024635771,-1626.89238358,-1503.1952994641
CCC1C2C3C1C2C3=O,3.4653,80.34,-0.2394,0.0088,0.2482,1325.8526,0.159199,30.593,-1880.6840060671,-1892.5815767071,-1903.250484725,-1752.0013629461
CCCCC1(CO1)C#N,3.7813,80.44,-0.2971,0.0046,0.3017,1658.1321,0.169031,35.486,-1925.4354379111,-1936.9320303001,-1948.193306814,-1791.7502930421
CC1C2C3C=CC1C23C,0.5392,86.61,-0.2152,0.0198,0.2349,1045.1552,0.183442,32.722,-2079.341432796,-2092.9640256771,-2104.818925705,-1936.9803484931
CC12COCC3CC1C23,1.4302,81.64,-0.2321,0.0927,0.3248,1017.013,0.185007,31.148,-2024.666573626,-2038.619236241,-2050.474136269,-1881.699315629
C(C#CCO)C(=O)C#N,3.9622,73.77,-0.2663,-0.0908,0.1755,1973.0752,0.097316,32.641,-1483.1620746391,-1489.307270276,-1497.011198269,-1390.3986741871
CC(=O)C1C2C3CN2C13,1.3475,76.7,-0.2341,-0.0202,0.2139,1160.8954,0.14685,29.697,-1747.4343524441,-1758.478510844,-1768.554422857,-1625.4484853711
COc1c(cn[nH]1)C=O,6.5129,71.92,-0.2369,-0.0276,0.2093,1220.6997,0.11321,29.289,-1525.6645142271,-1533.7857357051,-1542.082659703,-1423.27198817
CCC1NC(C=C1)C#N,3.4969,82.24,-0.2403,-0.006,0.2343,1392.967,0.160096,32.944,-1875.7900633761,-1887.0707926691,-1897.739700687,-1747.64394045
CN=CN1CCNC1=O,3.0391,79.57,-0.2313,0.0104,0.2417,1380.716,0.149554,31.464,-1739.459968072,-1749.9625862051,-1760.038498218,-1617.19736953
C1COC(=N1)C#N,4.9482,53.7,-0.2767,-0.0575,0.2192,704.9626,0.080115,20.317,-1149.792898317,-1155.819494753,-1161.745689749,-1077.282978349
CC(C)C1CCC1C#N,3.9211,86.09,-0.2973,0.0317,0.329,1309.6761,0.193859,36.408,-2114.652619244,-2128.0555839751,-2140.503480008,-1967.060619917
c1c(c(n[nH]1)O)N,1.8048,51.93,-0.1892,0.0336,0.2228,640.5656,0.092031,24.253,-1159.160352669,-1165.620557824,-1172.139748825,-1079.712693197
CC(C#N)C1NC1C#C,3.5485,78.92,-0.2639,0.0214,0.2852,1265.9918,0.134551,33.846,-1711.773643483,-1721.038813868,-1730.521729876,-1597.240073294
COC12CC1(C)C(C)C2,0.7591,87.02,-0.2374,0.093,0.3304,1291.3805,0.203793,37.752,-2146.0958402161,-2160.2449131481,-2173.285805186,-1991.7794544451
CC12CC(C1CO)C2=O,4.1053,76.56,-0.2333,0.015,0.2483,1169.6257,0.158163,33.603,-1838.3440913101,-1849.5488920141,-1860.217800032,-1710.0875268001
CC1CCCCC1(C)C,0.0853,94.8,-0.2824,0.0763,0.3587,1280.9422,0.253459,40.048,-2489.701570855,-2507.5127863111,-2522.925662369,-2308.2215754921
COC12CC1CC21CC1,1.2076,82.83,-0.2321,0.0934,0.3255,1108.6868,0.181746,34.043,-2001.9814957671,-2015.134084407,-2026.988984435,-1860.1638342581
CC12CC1C1OC2C1=O,2.5181,71.44,-0.2485,-0.0096,0.2389,954.2828,0.136131,29.073,-1716.7893229201,-1727.312021341,-1736.79430984,-1600.4516643561
c1c(=O)cc(oc1F)F,2.4391,56.07,-0.2526,-0.0416,0.211,1065.3996,0.064589,24.978,-1249.7004887341,-1255.2614734921,-1261.1864134701,-1173.1312130451
CC1CN=C2C(O)CN12,2.8123,76.08,-0.2243,0.0161,0.2404,1108.3039,0.160605,31.749,-1802.828336928,-1814.489964184,-1825.158872202,-1673.582190725
OC1C2(O)CNC12C#C,1.1222,73.79,-0.218,0.0189,0.2368,1065.9354,0.122367,33.325,-1565.2182890241,-1573.928113944,-1582.818033947,-1456.248213629
C1CC2(O1)C1CC2O1,3.4295,64.54,-0.2359,0.075,0.3109,814.2327,0.130681,25.079,-1525.629373723,-1535.811334757,-1544.7018822691,-1417.876665788
CC1=CCc2c1cc[nH]2,1.8602,85.56,-0.1781,0.0181,0.1961,1113.4333,0.150049,30.329,-1884.0537293971,-1895.2710802811,-1905.346992294,-1761.3405793931
CC(CO)CC(O)C=O,2.9724,76.76,-0.2683,-0.0368,0.2316,1760.9917,0.179008,38.441,-1939.1766299931,-1950.995762008,-1962.850662036,-1799.2182776511
O=C1C2NC2C1C1CN1,3.5532,73.4,-0.234,-0.0251,0.2089,1165.5073,0.136676,29.399,-1645.545088605,-1655.756542562,-1665.238831061,-1529.734537601
c1c(c(no1)O)OC=O,1.84,58.1,-0.2708,-0.0293,0.2415,1158.2112,0.076543,26.788,-1272.3265807471,-1278.2163802211,-1284.7343162041,-1189.556888629
CC1(C)NC1(C)CO,2.8201,75.52,-0.2309,0.0658,0.2967,1073.7521,0.186231,36.632,-1887.685751489,-1900.0671315681,-1911.922659105,-1748.683722863
CC1=CCCCC1=NO,0.8177,87.6,-0.2187,-0.0211,0.1976,1247.3091,0.171842,33.876,-1919.2971448731,-1931.6157740521,-1942.877678075,-1783.8443071511
CC#CC(N)(C#C)C#N,5.0171,80.74,-0.2631,-0.0093,0.2539,1361.619,0.109025,35.774,-1568.720416753,-1575.5163392231,-1583.812635712,-1468.900050087
CC(O)C(C)C(C)C#C,1.801,87.36,-0.2534,0.0555,0.3089,1405.8367,0.201881,42.121,-2148.0066051211,-2161.318581047,-2174.359473085,-1994.686703642
Cc1c([nH]nc1OC)N,2.4221,76.44,-0.1987,0.0454,0.2441,1269.2822,0.147759,34.703,-1713.435914824,-1723.270863381,-1733.346775394,-1591.7223866571
c1cn(cc1N)C=O,3.6462,69.43,-0.1992,-0.0278,0.1714,1008.3688,0.108769,26.701,-1445.753125604,-1453.735040084,-1461.438968077,-1351.304863487
CC1(CC(O1)C#N)C#C,4.4329,75.34,-0.28,-0.0112,0.2688,1192.3754,0.12182,32.759,-1650.2620737581,-1658.864594639,-1667.754514642,-1542.223221719
CC1CC(=O)C1OC=O,4.9896,70.54,-0.258,-0.0462,0.2118,1257.9113,0.133217,32.128,-1702.1652256751,-1711.515109775,-1720.9980257831,-1587.7031915121
C1C2CC3C4CC2C1C34,0.108,83.28,-0.2506,0.0857,0.3363,877.349,0.188446,27.342,-2096.715901988,-2111.6173582111,-2123.47163073,-1953.039558821
OC1CNC1(C=O)C=O,2.3873,66.93,-0.2448,-0.0568,0.188,1069.1849,0.12179,31.887,-1562.008580489,-1570.5194850561,-1579.409405059,-1453.861796902
CCC12CC(C)=CC1N2,1.8446,88.02,-0.2169,0.0141,0.231,1350.7969,0.194476,35.301,-2104.6683235451,-2118.4810516531,-2130.928947686,-1956.4456776731
CCC1(CN1)C(O)C=O,2.5927,75.35,-0.2523,-0.0341,0.2182,1270.1071,0.168974,35.769,-1863.905042916,-1875.552237465,-1886.814141488,-1729.442414396
COCCCN=COC,2.1473,84.71,-0.2454,0.0262,0.2716,2466.9553,0.191109,38.15,-1985.2119452511,-1997.5450071371,-2009.99290317,-1839.5376134281
OC1C2CCC1C(=O)N2,4.2668,70.82,-0.2369,0.0323,0.2692,979.3918,0.150808,29.782,-1780.2210701851,-1791.6028284271,-1801.67874044,-1656.8013450471
C(C=O)C(=O)CNC=O,2.3041,69.22,-0.2599,-0.0549,0.2049,1776.2005,0.120978,32.406,-1604.7174705381,-1612.803551512,-1621.693471515,-1498.244880963
CCC1(CC1)CC(C)C,0.1819,95.75,-0.2592,0.0777,0.337,1505.3437,0.250519,42.366,-2466.7805496121,-2483.7785134041,-2499.191389462,-2286.8040658131
OC1CC2CC2C2OC12,1.6159,73.47,-0.2528,0.0766,0.3293,1046.3121,0.161349,30.442,-1847.7228408241,-1859.920988275,-1870.589896293,-1718.060656154
CC(C#N)N1CC1C=O,4.3478,74.58,-0.2569,-0.0544,0.2026,1157.1073,0.134039,32.659,-1681.797538553,-1691.125459838,-1700.608375846,-1566.9087982701
CC12CC1OC21CC1O,1.5121,76.03,-0.2222,0.0638,0.286,1081.3952,0.157124,33.772,-1819.5978874441,-1831.04616164,-1841.715069658,-1690.656083106
N=C1C=NC(=O)OC=N1,2.8657,65.21,-0.2895,-0.0925,0.1971,960.0123,0.078464,25.326,-1293.884652442,-1300.149702298,-1306.667638281,-1210.397090028
OCC1CCC1(O)C=O,2.7973,72.3,-0.2445,-0.034,0.2105,1259.0897,0.156216,35.603,-1801.8243225281,-1812.448677407,-1823.117585425,-1674.3333189981
CCC(=O)C1CNC1=O,2.5283,73.83,-0.2488,-0.0207,0.2282,1304.6674,0.146307,33.127,-1779.7993841371,-1789.882826258,-1799.958110762,-1658.800588721
O=CCOC(=O)C1CN1,2.3619,67.58,-0.2653,-0.0357,0.2297,1464.9324,0.122687,30.688,-1578.4104107311,-1587.018579193,-1595.908499196,-1470.520905834
C(#N)c1c(n[nH]n1)C#N,5.6934,65.92,-0.3112,-0.078,0.2332,1039.0041,0.057001,23.923,-1167.550147999,-1172.15543655,-1177.486753014,-1097.146775744
CCC1(C)C(CO)N1C,1.774,86.01,-0.2193,0.0617,0.2811,1426.8491,0.214785,41.134,-2155.7808141221,-2170.0723315971,-2183.70621964,-1995.3625308351
COc1cc(cnc1)F,2.4803,72.04,-0.2364,-0.0265,0.2099,1243.7809,0.113049,28.209,-1572.9793203361,-1581.579331181,-1589.876255179,-1470.262999635
CCN=C1OC2C(O)C12,1.8503,76.3,-0.2452,0.0142,0.2594,1336.9398,0.146344,32.442,-1724.285545434,-1734.766828261,-1744.842740274,-1602.814235741
CC1=CCC(C1)(C)C,0.2497,83.92,-0.2246,0.0357,0.2603,1081.1796,0.19971,34.357,-2086.350080817,-2100.3692593861,-2112.817782928,-1940.20135219
CC1C(OC=N)C1C=O,3.2307,76.41,-0.2503,-0.0298,0.2206,1329.2098,0.145131,33.675,-1742.5705301851,-1752.483917367,-1762.55982938,-1621.838426094
CC(C)c1ccc([nH]1)N,1.4186,87.2,-0.1763,0.0539,0.2301,1438.6394,0.183228,36.77,-2017.641610371,-2030.1422171601,-2041.997117188,-1876.5688020451
CC1(CC2(O1)CCC2)C,1.3944,85.86,-0.2347,0.0763,0.311,1310.3889,0.204361,36.542,-2160.446343537,-2175.0070623731,-2188.047954411,-2005.8632664411
O=C1NC2C1CC21CN1,3.3408,72.9,-0.247,0.0218,0.2687,1091.4583,0.137569,28.977,-1672.6032766851,-1683.0757743861,-1692.558690394,-1556.188434514
C1CC1C(=O)C(=O)C#N,4.6497,69.69,-0.2791,-0.129,0.1501,1297.0938,0.099168,29.898,-1508.7167511551,-1515.71661405,-1523.420542043,-1414.04760587
O=C1COC=NC1C#C,2.0242,68.47,-0.2447,-0.0461,0.1986,1004.5881,0.100047,28.88,-1484.7427698101,-1492.094037745,-1499.797338229,-1389.65005595
CC(=O)CCC=O,3.4013,59.61,-0.2524,-0.0239,0.2285,1105.0328,0.121452,27.576,-1457.81635862,-1465.888634396,-1474.186813412,-1361.309866983
CCCN=c1ocno1,1.1803,73.53,-0.2472,-0.0161,0.2311,1664.3608,0.134943,30.719,-1627.9164782681,-1637.494775644,-1646.977691652,-1513.578690887
CC1CC2OC12C1CN1,2.2305,78.83,-0.2384,0.0697,0.3081,1175.6852,0.171035,32.551,-1887.6336682421,-1900.073406658,-1911.335310681,-1752.2661717441
CC1(CCOC1)C(N)=O,2.721,74.18,-0.2449,0.0286,0.2735,1158.256,0.171199,34.855,-1901.1138165801,-1912.904083181,-1924.165987204,-1766.8055552741
CCNc1coc(=O)[nH]1,5.8043,71.17,-0.2006,0.0361,0.2367,1358.7562,0.13652,31.908,-1667.2631750951,-1676.895438245,-1686.378354253,-1552.03683497
CCOCC(=O)OCC,2.6101,78.19,-0.2596,0.0193,0.2789,2152.7517,0.178884,37.39,-1954.3397574691,-1965.9951096351,-1977.8493821541,-1815.244857511
O=C1CCOC2CCC12,1.9286,75.64,-0.2367,-0.019,0.2177,1071.9925,0.161063,29.827,-1870.6250367971,-1882.7365880061,-1893.405496024,-1741.365712905
CCCC(O)CC#CC,1.1587,92.31,-0.2386,0.0552,0.2938,2314.6271,0.202139,41.126,-2154.7554644161,-2167.6677171091,-2180.708609147,-2003.5257954161
CC1CC2(CC12C)C#N,4.546,85.29,-0.2598,0.0217,0.2815,1216.15,0.170492,34.63,-1981.0634832521,-1993.0972233451,-2004.359127368,-1846.0957099871
OC12CC1(CCC2)C#N,3.8224,76.51,-0.2542,0.0228,0.2771,1067.8934,0.148385,32.029,-1813.6415720161,-1824.417784073,-1834.493696086,-1691.2741794711
CCC12CN(C1)C2,2.0193,67.67,-0.2238,0.0776,0.3015,769.9586,0.161268,25.879,-1630.94609172,-1642.708120416,-1652.785287447,-1512.5000029161
CC1C(O)CC1(C)CO,1.572,81.04,-0.2514,0.0646,0.316,1329.1285,0.203672,39.796,-2104.1393334581,-2117.997242214,-2131.037506743,-1949.661050365
OC1C2NC1(C=C2)C#C,1.8714,76.34,-0.2342,-0.0038,0.2304,993.8177,0.124553,30.262,-1621.78446032,-1631.352090043,-1640.242010046,-1512.0532165081
OC1CCC1OC=O,3.5846,62.17,-0.2702,0.0013,0.2715,1012.6171,0.129457,28.503,-1539.4941850781,-1548.678406802,-1557.568326805,-1433.338487548
C(=O)c1c(n[nH]n1)N,4.105,59.94,-0.2396,-0.0569,0.1827,872.9721,0.085881,24.66,-1197.006675477,-1203.375264318,-1209.89382781,-1115.288060934
CN=C1OCC1CCO,1.7696,78.44,-0.251,0.0273,0.2783,1547.0892,0.169781,35.086,-1868.0679376221,-1879.488601422,-1890.750505445,-1734.263566043
CC1OC(=O)C2(N)CC12,3.3184,71.87,-0.2452,0.0112,0.2564,1086.5235,0.148472,32.097,-1772.1833074041,-1782.93504661,-1793.010958623,-1649.502787868
CC1C=CC2OC12C,1.7753,71.74,-0.242,0.0031,0.2452,851.0804,0.15332,29.613,-1762.39667704,-1773.607752834,-1783.684292356,-1641.9475795081
COCC1CCC1=NO,0.8311,80.44,-0.2389,0.0045,0.2434,1576.5726,0.168746,35.355,-1832.9832819231,-1844.4321836281,-1855.693460142,-1699.7191955931
CNc1nc(on1)CO,2.2715,68.31,-0.2334,-0.0105,0.2228,1405.6668,0.124195,31.405,-1525.6958896771,-1534.216834388,-1543.106754391,-1417.013840913
CCOC12CC(C1)C2=O,2.29,76.82,-0.2275,0.0092,0.2367,1280.3332,0.158154,32.401,-1839.4114841191,-1850.7838297261,-1861.452737744,-1711.4435737491
CC(=N)OC(=O)C(C)=O,2.5894,67.93,-0.2578,-0.0769,0.1809,1358.8509,0.119982,33.736,-1604.6842125611,-1612.599611087,-1621.488903581,-1497.747893835
CC(=O)N(C=O)C=O,4.488,57.34,-0.2626,-0.05,0.2125,962.48,0.092533,27.849,-1337.029033737,-1343.2507854721,-1350.362344969,-1252.007839327
Cc1c(c(n[nH]1)C)O,0.9481,68.24,-0.2006,0.0309,0.2315,950.327,0.129999,30.585,-1558.137477468,-1566.817181956,-1575.707729468,-1451.9742498301
CC(CO)C1CC1(C)O,1.0547,82.63,-0.2476,0.0757,0.3234,1503.0893,0.202625,40.768,-2102.604446444,-2116.161778389,-2129.202670427,-1948.785047801
CCC1OCOCC1C,1.6492,81.51,-0.2553,0.0838,0.339,1303.0121,0.206555,35.637,-2121.2998220811,-2135.888151313,-2148.9290433511,-1966.258035906
NC1(CNC1=[NH2+])C([O-])=O,0.4099,67.98,-0.1843,0.0413,0.2256,1219.4137,0.122475,34.801,-1538.888011384,-1546.5555438551,-1555.445463858,-1432.052094098
OCC1OC1(C=O)C#C,2.6313,69.84,-0.2678,-0.0571,0.2108,1255.8048,0.108227,33.189,-1519.6272501381,-1527.0431515,-1535.340075498,-1418.40879342
NC(=O)C1C=CCC1O,4.1218,73.13,-0.2418,0.0015,0.2432,1080.3102,0.148609,32.506,-1778.179155899,-1788.8392787911,-1798.914563295,-1656.176973592
C#CC1OC2C3CC1C23,1.791,76.52,-0.2327,0.0367,0.2694,1001.7829,0.136758,28.637,-1742.4726387811,-1753.1704122131,-1762.652700712,-1626.239146711
NC1=NNC(=N)C=C1F,3.1817,71.4,-0.1963,-0.0459,0.1504,1109.6747,0.102216,29.577,-1392.313204146,-1399.962538856,-1407.666466849,-1295.408244294
O=C1CNC2C3CN3C12,3.9143,70.74,-0.2332,-0.0352,0.198,945.7497,0.137702,28.016,-1659.258670291,-1669.8704749901,-1679.353390998,-1542.818100251
CC(=O)C1(O)CC1(C)C,2.1217,80.51,-0.2346,-0.0143,0.2203,1211.5681,0.178294,39.279,-1997.5280643941,-2009.5938074461,-2021.448707474,-1856.497299171
O=CC1CC2C3CC2C13,3.0054,80.14,-0.2443,-0.0183,0.2261,1149.2958,0.161023,28.463,-1897.1285069211,-1909.504866928,-1920.173774946,-1768.01915768
OC1COCC1CC#N,5.2353,71.86,-0.2579,0.0357,0.2936,1297.7997,0.147877,32.061,-1758.5726371941,-1768.91022046,-1778.986132473,-1637.278912548
C1CC1C1=CCC2OC12,1.7606,82.42,-0.2224,0.0098,0.2322,1204.907,0.160226,30.26,-1897.996351868,-1910.0627224291,-1920.731630447,-1769.1242010291
CC1(C)CCC(CO)C1,1.2568,88.65,-0.2617,0.0791,0.3409,1524.9285,0.22883,39.255,-2302.3330310361,-2318.1311976201,-2332.358081668,-2135.2487196421
CC1C2OCC1(C)C2=O,2.8392,75.15,-0.2235,-0.0176,0.206,1027.3502,0.158508,32.632,-1858.4639123771,-1869.954857185,-1880.623765203,-1729.547835908
CC12CC1OCCCC2,1.2616,85.42,-0.2306,0.0862,0.3169,1166.7734,0.207408,34.643,-2164.0124771841,-2179.0959110171,-2192.136803055,-2008.3726749321
CC1=CC(=N)NC1=O,0.466,69.3,-0.2633,-0.072,0.1913,916.511,0.108181,26.778,-1457.249717993,-1465.086050385,-1472.789978378,-1363.1541159341
O=C1CC2(CCN12)C#C,3.4423,75.89,-0.2468,-0.0093,0.2375,1065.2959,0.123439,30.263,-1647.308388895,-1656.584854442,-1665.474774445,-1538.126842967
C#CCn1cc(cn1)O,0.6569,73.82,-0.2118,0.0178,0.2296,1309.9584,0.112331,30.715,-1544.755220534,-1552.80867104,-1561.105595038,-1442.891684564
[NH3+]CC1(CN1)C([O-])=O,7.1217,61.09,-0.2478,0.0191,0.2669,903.2446,0.131892,28.739,-1489.188043566,-1498.5824808051,-1507.4730283171,-1381.666886452
CC1CC(CO)(C1)C#N,3.3378,79.67,-0.2766,0.0265,0.3031,1331.3228,0.170153,35.475,-1931.1281995591,-1942.8582252961,-1954.120129319,-1796.6705911111
CC12CC1CC(=O)C2,2.8666,71.39,-0.2387,-0.0153,0.2234,927.0691,0.153857,29.049,-1782.010725853,-1793.3498134831,-1803.425725496,-1661.6381844191
CC1C2C3C2C1C3C,0.2136,77.99,-0.2429,0.0983,0.3412,907.31,0.177814,29.696,-1912.23955115,-1925.3977873711,-1936.660318903,-1778.459024913
OC12COC1C(=O)CC2,4.5572,67.57,-0.236,-0.0344,0.2016,1013.2269,0.135583,30.309,-1686.0809149871,-1696.183809887,-1705.666725895,-1570.1530198
N=C1NCC(=O)C1C#N,6.8733,68.3,-0.2583,-0.0589,0.1995,1072.6709,0.101273,29.022,-1475.748055804,-1483.075478397,-1490.77940639,-1380.327782246
c1cnc-2nccoc12,3.9094,77.0,-0.2369,-0.0942,0.1426,908.0256,0.092863,23.221,-1458.390529355,-1466.322870624,-1473.433175103,-1367.472632872
CCC(OC)C=O,1.9328,61.68,-0.2436,-0.0301,0.2135,919.2043,0.145213,29.611,-1562.418343866,-1572.028016692,-1581.511560209,-1452.279219204
OC12COC1C1OC1C2,3.008,66.25,-0.2465,0.0538,0.3004,924.6663,0.136349,28.815,-1661.1405697821,-1671.704056288,-1681.186344787,-1544.463428849
C#CCCC1=NCCO1,1.8132,79.66,-0.2457,0.0254,0.271,1665.7841,0.147157,32.259,-1794.9888669911,-1805.2404815241,-1815.316393537,-1674.3126112011
CCC(C#C)C1(C)CC1,0.5215,91.34,-0.2585,0.0525,0.311,1369.5147,0.203183,39.846,-2192.7787447621,-2206.6046505591,-2219.644915088,-2039.1181058961
CC1=CCOC1C1CC1,1.6067,85.64,-0.2249,0.0248,0.2497,1279.8522,0.182388,33.645,-2036.2422321491,-2049.2799866421,-2061.13488667,-1894.985563686
N=C1C=NOC(=N1)C#N,2.0497,69.08,-0.2934,-0.1033,0.1901,1083.7815,0.066459,25.092,-1200.356318519,-1205.717127906,-1211.642067884,-1123.484583492
OC1C2OC2(C=O)C1=O,3.3901,60.69,-0.2509,-0.0644,0.1865,1094.9623,0.085472,29.024,-1357.6351742791,-1363.8820263741,-1370.992958362,-1268.9443072371
CCC1COC(C1)C=O,3.1906,78.89,-0.2382,-0.0225,0.2156,1389.4701,0.181747,34.092,-1998.3143331711,-2011.016370349,-2022.871270377,-1857.62116779
CC1CN1C1CC1C#N,3.1836,81.07,-0.2266,0.0243,0.2509,1151.8623,0.158866,33.399,-1843.943354117,-1855.2052581401,-1865.874166158,-1715.6077234731
CN(C)C1(CCC1)C#N,3.3992,82.9,-0.2321,0.0309,0.2629,1165.8828,0.182077,35.906,-1985.332426979,-1997.9579080591,-2009.812808087,-1843.692350517
CC1CC2=CCCC2O1,1.1996,85.17,-0.2344,0.0201,0.2545,1234.7133,0.184433,31.805,-2053.1266168121,-2066.7165792251,-2078.571479253,-1911.1169375491
CC1OC(=O)C1N,3.1797,53.3,-0.246,0.0039,0.2499,707.1464,0.113596,25.429,-1339.006942105,-1346.953088572,-1354.658271583,-1247.055538299
CC(=O)C(=O)CC#C,0.6083,64.64,-0.2457,-0.0898,0.1558,1146.3474,0.102291,30.738,-1458.8818689021,-1465.629473179,-1473.334028681,-1367.172056061
N=C1OC(=O)NCC=C1,4.8089,70.76,-0.2668,-0.0518,0.215,1038.3224,0.114214,28.626,-1542.25396966,-1550.691455674,-1558.988379672,-1439.895956598
CCOC1CC2CC12,0.9812,75.69,-0.2414,0.087,0.3284,1183.0443,0.176916,30.632,-1866.968541854,-1879.599043006,-1890.861574538,-1734.198305107
C(C#CCO)NC=O,3.672,68.82,-0.25,0.0215,0.2715,1713.6527,0.117109,30.632,-1462.6782983521,-1470.1218101101,-1478.419361617,-1365.0127975921
CC(=NO)COCC#C,0.6466,75.88,-0.245,0.003,0.248,1278.352,0.143362,36.597,-1693.2131822811,-1702.647780096,-1712.723692109,-1573.1048221361
CNc1c(con1)N,3.7921,64.29,-0.2092,0.016,0.2252,946.8296,0.120196,28.336,-1415.662186527,-1424.104065104,-1432.401616611,-1314.812077592
N#CC1CC2(CN2)CO1,4.8494,71.74,-0.2616,0.0165,0.2781,1087.1457,0.137296,29.695,-1678.338708945,-1688.4246611021,-1697.90757711,-1562.7666113611
O=CC(=O)C1CC(=O)O1,3.3819,59.89,-0.272,-0.1193,0.1527,1218.9957,0.086731,27.902,-1404.3431791851,-1410.735613368,-1417.846545356,-1316.2158152251
O=C1NC2C(OC12)C#C,4.2534,69.14,-0.2493,-0.0064,0.2429,1164.7659,0.100211,28.39,-1466.235646873,-1473.9220046141,-1481.625305098,-1370.143938685
COc1nc(on1)CO,1.5763,64.07,-0.2665,-0.0207,0.2458,1362.5135,0.112013,29.727,-1456.6328766461,-1464.540745064,-1472.837669062,-1354.426093253
O=C1C=CCNC1C#N,6.7343,73.21,-0.252,-0.0716,0.1805,1106.2738,0.113865,28.642,-1579.270098061,-1587.7458621241,-1596.042786122,-1476.5882903551
COC1C=CC2NC12C,2.0259,80.72,-0.2253,0.0061,0.2314,1159.8082,0.170424,33.56,-1904.9171486291,-1917.124081206,-1928.385985229,-1769.6738989131
CC1OC(C)C(O1)C#C,1.0165,78.16,-0.2573,0.0303,0.2876,1276.5654,0.15695,34.738,-1847.8765805291,-1858.8535954661,-1869.521875975,-1720.070567481
CCC1C(C)CC1(C)C,0.0528,95.57,-0.2695,0.0745,0.3439,1405.8273,0.250565,42.247,-2471.511339963,-2488.6184903211,-2504.031366379,-2291.0566943061
OC1C2C(C#N)N2C1=O,4.2087,62.02,-0.2725,-0.0525,0.22,909.9304,0.088634,27.906,-1371.2044288951,-1377.981526095,-1385.092458083,-1281.436756409
CC1CNC=CC(=O)C1,2.7282,81.69,-0.236,-0.0524,0.1837,1214.1289,0.172093,33.293,-1936.610745692,-1948.921844763,-1960.183121277,-1801.3216878191
CN1C2COCC2C1=O,3.7875,72.89,-0.2432,0.0316,0.2747,1043.0415,0.149179,29.585,-1767.1393900621,-1778.075616914,-1788.151528927,-1644.702344018
CC(O)C(=O)C1NC1C,3.8489,76.4,-0.2542,-0.0304,0.2238,1289.0797,0.168752,36.455,-1871.5468475181,-1883.027124673,-1894.289028696,-1737.251136392
c1c([nH]nn1)NCC=O,3.6457,69.08,-0.2302,-0.0487,0.1815,1590.9024,0.112867,29.064,-1457.9475080011,-1466.0204112861,-1474.317335284,-1355.855558755
OCC1C=CC(O)C1=O,1.8911,69.85,-0.2525,-0.0313,0.2212,1249.2691,0.134703,32.432,-1693.2219674071,-1702.740651428,-1712.223567436,-1578.23533572
CC1C2N3CC3C12C,1.7214,75.05,-0.2145,0.0699,0.2844,879.7138,0.165228,30.264,-1769.79500815,-1781.846946004,-1792.516481531,-1642.6303093
CC(C)c1ccccc1,0.2793,92.54,-0.2366,0.0036,0.2402,1323.5036,0.18424,33.58,-2140.1131694101,-2153.3203513331,-2165.175251361,-1998.844578276
O=CC12CC1NC(=O)C2,4.5281,70.54,-0.2504,-0.0319,0.2185,1113.5765,0.124743,29.3,-1652.8643535811,-1662.250005694,-1671.139925697,-1543.462551994
c1c(c(=O)ocn1)F,2.6092,52.03,-0.2676,-0.076,0.1916,755.9081,0.060752,21.371,-1121.370505671,-1126.571300263,-1131.903871745,-1052.968887126
Cc1c(=O)ccoc1O,4.919,71.01,-0.2311,-0.0284,0.2027,1069.4066,0.112398,30.057,-1597.7966737771,-1605.97123352,-1614.268157518,-1495.6538963021
COC1OC2CC1(C)C2,0.862,78.83,-0.2457,0.0947,0.3404,1127.2765,0.182523,33.411,-1976.3810110941,-1989.634628683,-2001.489528711,-1834.18998173
CN1CC12COCOC2,1.6669,75.38,-0.2298,0.079,0.3088,1190.4585,0.172041,31.912,-1850.9450995391,-1863.527910007,-1874.78981403,-1714.941308915
CNC1=NC(CO)CO1,3.4913,75.0,-0.2176,0.0514,0.269,1423.2694,0.160455,33.212,-1773.757099976,-1784.744155057,-1795.413063075,-1645.767226791
CC1(CC(=O)CO1)C=O,2.8036,68.69,-0.2511,-0.0432,0.2079,1110.9783,0.133005,32.059,-1706.6399923541,-1716.201346987,-1725.684262995,-1591.710463986
O=C1CC2C1CC21CO1,1.3776,72.42,-0.2457,-0.0272,0.2185,1109.5884,0.134997,29.292,-1716.0011716161,-1726.356952643,-1735.839868651,-1600.297297142
C1C2OC3=NCCCC123,3.8472,77.15,-0.2447,0.0258,0.2705,1007.0008,0.150237,28.342,-1785.138230709,-1796.774757605,-1806.850042109,-1661.763686219
CCc1c([nH]nn1)N,4.8899,67.4,-0.2172,0.0132,0.2304,974.2525,0.131982,28.967,-1493.687910605,-1502.84640446,-1511.736324463,-1386.71958892
O=C1C2C3CC1C23C#N,3.9654,72.26,-0.264,-0.0264,0.2376,1004.4352,0.102065,26.34,-1539.6868303411,-1547.831897161,-1555.535825154,-1443.3284308281
CC12CC3(CCC13)CO2,1.4507,83.58,-0.2271,0.0701,0.2972,1037.4708,0.183684,31.795,-1984.3510029031,-1998.2967629191,-2010.151035438,-1841.3385642581
CCc1c(c(co1)C)N,1.5709,83.95,-0.1845,0.0352,0.2198,1343.7396,0.170517,35.9,-1950.5878811581,-1962.187385023,-1973.449289046,-1816.2815023791
NC1=NC2C(N1)C2C#N,4.5155,70.29,-0.2281,0.025,0.2531,982.8722,0.115173,29.197,-1526.372971888,-1534.9497649,-1543.246688898,-1422.961998724
CCC(C)C(=O)C#C,2.6991,75.09,-0.2597,-0.0555,0.2043,1189.7545,0.150318,33.949,-1755.689860848,-1765.6333684621,-1775.709907984,-1637.459007631
CCCC12CN3CC1C23,1.8636,85.7,-0.2187,0.0816,0.3002,1438.1384,0.194937,33.176,-2058.137903686,-2072.3026643431,-2084.750560376,-1909.9284355031
CC(CC(O)C#N)=NO,3.1304,73.35,-0.2553,-0.0088,0.2465,1544.8975,0.132948,35.709,-1618.6362476671,-1627.299636921,-1636.7825529291,-1504.812390157
C(C#CC(C=O)C=O)O,2.385,72.83,-0.2564,-0.0504,0.2059,1772.6744,0.107949,33.31,-1540.8226216311,-1547.697610235,-1555.994534233,-1441.878257529
CCC1C2CC3C2N13,1.5983,74.12,-0.2337,0.0937,0.3274,925.2235,0.166828,27.919,-1787.0477405961,-1799.467398724,-1810.136934251,-1659.889944345
CN1C2C3OC3C1C2=O,1.4963,68.71,-0.2264,-0.0073,0.219,926.1511,0.124166,28.093,-1583.768710082,-1593.454939006,-1602.3442315,-1473.854861151
O=C1NCC1C#C,3.6291,57.44,-0.247,0.0227,0.2697,713.3676,0.089611,23.899,-1239.751333539,-1246.219696311,-1252.738887312,-1161.173401541
c1cnc(c(c1F)N)O,1.1745,68.96,-0.206,-0.004,0.202,1040.9943,0.102317,29.023,-1476.608998152,-1484.4070524951,-1492.110980488,-1379.803812231
OC1CN2CC2C1=O,1.0079,61.05,-0.2423,-0.0361,0.2062,781.4147,0.119883,26.071,-1467.28546943,-1476.344816863,-1484.64236837,-1366.0550900411
CC(O)CC1C2COC12,1.9475,78.7,-0.2325,0.0711,0.3037,1480.9544,0.181464,34.79,-1956.6138500851,-1969.4828046571,-1981.337704685,-1815.419305013
OC1C2C3N2C1C31CN1,1.8131,71.99,-0.2374,0.0578,0.2952,955.7676,0.137086,28.885,-1625.1353583801,-1635.668096945,-1645.151012953,-1508.419311889
Cn1ncc(n1)NC=O,3.6047,72.19,-0.2329,-0.0116,0.2213,1306.0865,0.11436,28.501,-1487.356344795,-1495.5189818671,-1503.815905865,-1385.047904944
C1CC1OC1C2CC1C2,0.9686,83.38,-0.24,0.0952,0.3352,1327.934,0.183288,31.425,-1989.216707689,-2002.876323601,-2014.731223629,-1847.552158376
CNc1ccc(o1)NC,1.7258,81.86,-0.1733,0.0394,0.2127,1374.7118,0.15952,34.153,-1821.225018281,-1832.1399098271,-1842.808817845,-1693.4415955571
OCCC1=CCCC1O,2.6457,81.58,-0.232,0.025,0.257,1495.1055,0.182224,35.773,-1990.8626637961,-2003.367663148,-2015.222563176,-1850.180793577
C#CC12CC(C1)C=C2,0.7203,75.7,-0.2307,0.0087,0.2394,844.8418,0.131162,26.983,-1646.709745309,-1656.833348006,-1665.723895518,-1539.193608267
[NH3+]CC1=C([O-])C=CO1,1.7817,68.66,-0.2442,-0.073,0.1712,1179.7745,0.115965,31.722,-1486.264479135,-1493.8385127651,-1502.136064272,-1387.217203557
CC1OC(CC1O)C#N,5.0503,72.93,-0.271,0.0167,0.2876,1247.2444,0.147146,32.948,-1761.0563178161,-1771.398293645,-1781.474205658,-1639.4569962871
OC1CC11CCN2CC12,2.0229,78.64,-0.2239,0.0765,0.3004,1135.0132,0.172236,32.06,-1901.0611058241,-1913.812088704,-1925.073992727,-1765.084298087
CC(O)C(O)COC=O,3.9234,69.08,-0.2652,0.0147,0.2799,1445.6015,0.155876,36.954,-1768.1264617191,-1778.465927512,-1789.1342080211,-1640.6712262021
C(C(=O)N)NC(=N)C#N,1.5398,70.75,-0.2459,-0.0597,0.1862,1398.7996,0.113154,32.636,-1495.463761075,-1503.00328171,-1511.299578199,-1393.679918748
CC(=O)C1(C)OC1(C)C,1.5014,79.22,-0.2388,-0.0186,0.2201,1211.5968,0.177059,39.445,-1998.6136549641,-2010.3593684261,-2022.214268454,-1858.2938574381
N#CC1CC2CC2O1,4.1609,63.63,-0.2579,0.0167,0.2746,812.5185,0.120475,25.252,-1523.346495981,-1532.528207669,-1540.825759176,-1422.318801999
CC12CCCC1C1OC21,1.7048,80.38,-0.2478,0.0861,0.3339,1015.578,0.183904,31.744,-2025.5155933031,-2039.3251838661,-2051.180083894,-1882.7773760911
C1N2C3CC4CC2C13C4,1.9005,81.97,-0.2086,0.0824,0.291,871.4877,0.175911,26.965,-1921.263758079,-1935.318704661,-1946.580608684,-1783.922118267
CC1COC2=C1ON=N2,5.039,67.71,-0.2279,-0.0441,0.1837,1022.1266,0.112874,27.467,-1488.234229886,-1496.8342407311,-1505.131164729,-1387.0427560551
OC1CC(O)C1CC#C,2.5537,77.24,-0.246,0.0569,0.3029,1267.0546,0.157626,35.384,-1828.637782098,-1839.7001382591,-1850.369046277,-1700.575117869
COCC1CC2(C)CN12,1.5397,83.64,-0.2273,0.0859,0.3131,1595.6525,0.193,35.731,-2017.647257952,-2031.0941483131,-2043.542044346,-1869.9561122031
c1c(c2c([nH]1)COC2)O,1.4882,71.73,-0.1894,0.0436,0.233,1086.5973,0.12601,29.456,-1633.3431761,-1642.533672914,-1651.423592917,-1524.2024182571
C1CC12CN(C2)CC#N,4.4158,81.73,-0.2351,0.0218,0.2569,1489.3783,0.159274,32.125,-1844.373825291,-1855.834022158,-1866.502930176,-1716.05513739
OC12CC3CC1CC2C3,1.3594,80.04,-0.2429,0.0783,0.3212,933.826,0.186478,30.202,-2047.2776054231,-2061.6199511271,-2073.474851155,-1903.832185568
CC12CCC1C1(CC1)O2,1.4987,82.73,-0.2203,0.0786,0.2989,1124.1969,0.181608,33.663,-2014.9634019591,-2028.3080083531,-2040.162908381,-1872.9738029841
CN(C)c1coc(n1)O,2.0589,72.18,-0.1855,0.0366,0.2221,1290.7446,0.135621,32.462,-1652.6880235521,-1662.214237681,-1671.697153689,-1536.992306695
N#CC1=C2CCC2OC1,3.8801,79.93,-0.2517,-0.0522,0.1995,1118.8502,0.125682,28.094,-1668.9850597911,-1678.5188040281,-1687.408724031,-1559.716917621
OC(C=O)C1CC1,2.1647,57.64,-0.2653,-0.0364,0.229,775.3701,0.123958,25.927,-1431.749007251,-1440.5937466061,-1448.891925622,-1333.565811566
COC1CN=C(N)C1O,1.9413,73.2,-0.2258,0.0283,0.254,1199.8165,0.160315,33.913,-1767.042126167,-1778.275792285,-1788.944700303,-1638.1586801661
CCC#CC,0.078,53.93,-0.2401,0.0631,0.3033,652.4812,0.112761,22.115,-1230.361288863,-1237.603997741,-1244.717439765,-1150.942494805
N=C1OCCN1CC#N,4.4693,70.32,-0.2455,0.0163,0.2618,1139.4607,0.126306,29.23,-1595.762289599,-1604.8517574641,-1613.741677467,-1486.762721281
CC1CC(=O)C2CCC12,2.9553,81.61,-0.2312,-0.0148,0.2164,1151.6082,0.183578,32.58,-2056.476259854,-2069.9087175081,-2081.762990027,-1914.575767157
CCN=COCCOC,3.1612,83.72,-0.2369,0.039,0.2759,1759.8121,0.191417,37.923,-1989.007747192,-2001.645778452,-2014.093674485,-1842.82450557
CC1OC(=O)C=CC=C1,4.696,77.99,-0.2478,-0.071,0.1767,1047.8389,0.136821,30.226,-1761.877099588,-1772.0076048841,-1781.490520892,-1646.154399844
OCC1(CC(=O)O1)C#N,3.6327,62.87,-0.3023,-0.0217,0.2806,1118.5452,0.099644,29.862,-1465.4474955691,-1472.6694966501,-1480.3734246431,-1369.7624132131
N#CCNC1CC=CC1,4.3946,81.51,-0.2421,0.015,0.257,1533.6494,0.160646,31.923,-1871.88444736,-1883.320798885,-1893.989706903,-1743.882651504
c1cc(=O)nc(nc1)N,4.6416,74.31,-0.2417,-0.0846,0.157,1028.3008,0.102849,28.19,-1481.715038885,-1489.479207742,-1497.182508226,-1385.051669998
C#Cc1c(nc([nH]1)O)O,2.2133,72.62,-0.1872,0.0109,0.1982,1168.0698,0.089065,30.848,-1398.8518479261,-1405.280677631,-1412.391609619,-1309.185204389
CC1CC2CC(O)C12,1.6584,73.58,-0.2509,0.063,0.314,909.3714,0.177959,30.712,-1869.7741345931,-1882.6738371061,-1893.935741129,-1736.2207666141
O=C1NCC23CC12CC3,3.7491,75.15,-0.2289,0.0268,0.2557,968.3325,0.150517,29.028,-1803.388702465,-1814.8495268411,-1824.925438854,-1680.246963814
C1N2C3C4C5C2C13CN45,1.248,73.6,-0.2233,0.072,0.2953,780.3553,0.140458,23.972,-1667.045429472,-1678.8300484921,-1688.3129645,-1549.143390971
CC1CN1C1CC1(C)C,1.1596,91.75,-0.2203,0.09,0.3104,1462.3554,0.215263,39.141,-2206.780980588,-2221.624078474,-2235.257966517,-2046.081573269
CNC1CC(=O)OC1=N,3.174,70.65,-0.2439,-0.0148,0.2291,1173.5342,0.136715,30.879,-1665.2143582101,-1675.030481497,-1684.513397505,-1549.543114204
NC1=NOC=NC1=N,0.5746,61.01,-0.2395,-0.0472,0.1923,777.093,0.085568,24.665,-1184.957875168,-1191.456358372,-1197.974921864,-1103.042850308
CCc1cnoc1N,3.8481,67.43,-0.2101,0.0143,0.2244,975.6925,0.131061,28.981,-1541.199127031,-1550.41158666,-1559.302134172,-1434.4742788381
CC1CCOC=NC1,2.2825,72.86,-0.2375,0.0225,0.2601,994.8424,0.167037,29.495,-1783.4885095481,-1795.43502589,-1806.104561417,-1656.629407581
CC#CC1C2CC3C2N13,1.7667,84.36,-0.2314,0.0365,0.2679,1313.6589,0.147806,30.289,-1793.176620999,-1804.0431943521,-1814.119106365,-1672.1809631281
CC1C2CC11OC=NC21,1.6758,75.17,-0.2537,0.0064,0.2602,959.442,0.149476,28.372,-1752.415518886,-1764.0752636151,-1774.151175628,-1628.9706933881
CC#CC1C2C3OC1C23,1.4241,80.67,-0.2278,0.0449,0.2727,1316.3139,0.135199,29.777,-1726.0544933051,-1736.0902447421,-1745.57316075,-1611.6558375511
OC1C2NC1C(O)C2O,3.5651,66.61,-0.24,0.0438,0.2838,1022.1235,0.149416,31.429,-1672.6082967571,-1683.683830607,-1693.75974262,-1549.320348509
OCCC(C=O)C1CO1,1.6812,72.39,-0.2498,-0.0301,0.2196,1512.8478,0.156132,34.799,-1792.8691415891,-1803.3592095421,-1814.0281175601,-1666.316264014
N=C1CC(=O)C=CCO1,4.0177,73.87,-0.2535,-0.0641,0.1894,1084.3263,0.124834,29.131,-1638.44482427,-1647.722544835,-1656.612464838,-1529.535617248
O=C1NC23COC2CC13,2.2729,68.97,-0.2512,0.0117,0.2629,1004.5787,0.125702,27.214,-1607.513650642,-1617.4264103151,-1626.316330318,-1497.359465764
OC1C2C3C4N2C1C34O,1.9797,66.45,-0.2256,0.0577,0.2833,937.5584,0.125103,27.985,-1555.481231871,-1565.453604899,-1574.343524902,-1445.0365103261
CCOC1CCC1CO,1.371,83.07,-0.2427,0.0789,0.3216,1628.0479,0.204246,37.659,-2099.0665507021,-2112.9294795301,-2125.970371568,-1945.614872333
C1CC1CCOCCO,2.3195,83.88,-0.2595,0.0845,0.344,2236.2547,0.20466,37.378,-2095.8687648381,-2109.7241635581,-2122.7644280871,-1943.015102546
CNc1cnc(cn1)F,3.562,73.74,-0.2131,-0.0453,0.1678,1276.005,0.113483,28.813,-1529.068750552,-1537.475488625,-1545.772412623,-1426.25265592
O=C1CC2CC3C(C2)C13,3.497,77.99,-0.2294,-0.0054,0.2239,949.215,0.16335,27.848,-1942.8469301341,-1955.597285505,-1966.266193523,-1812.948174571
CC1C2C(CC1O)N2C,0.7721,81.28,-0.2218,0.0656,0.2875,1173.5084,0.194544,35.533,-2036.876016239,-2050.6454462261,-2063.093342259,-1888.4011117491
O=C1CC2CN12,3.8131,46.41,-0.25,-0.0123,0.2378,448.6348,0.085415,17.971,-1085.761252448,-1092.485011383,-1098.411833888,-1014.618047082
C#CC1C2NC1C21NC1,2.0902,80.83,-0.2412,0.0436,0.2848,1185.6571,0.136296,30.358,-1646.648876936,-1656.9594773151,-1666.441765814,-1530.430445082
CNc1cc(c[nH]1)O,2.0495,68.29,-0.1752,0.0519,0.2271,1078.1031,0.131249,30.202,-1549.036086932,-1558.0521362441,-1566.942683756,-1442.422307832
CC1(O)C2CC2(O)C1=O,1.8021,69.89,-0.2456,-0.0161,0.2296,1046.4728,0.133374,33.789,-1676.2509865021,-1685.80920359,-1695.292119598,-1560.601077802
OCCC1CC2COC12,2.9518,78.41,-0.2405,0.0728,0.3133,1475.1714,0.182636,33.225,-1959.3190413841,-1972.34236317,-1984.196635689,-1818.1433215821
Cc1cnnn1CC#C,4.7115,76.13,-0.2491,-0.0006,0.2485,1152.7522,0.123867,30.811,-1607.408856639,-1616.251085958,-1625.140378452,-1498.7575558161
c1nc(n(n1)C=O)C=O,1.2003,66.01,-0.2911,-0.1114,0.1796,1107.8067,0.077695,25.341,-1296.091601595,-1302.091215144,-1308.608523618,-1212.991839743
CC(CO)OC(C)C#N,3.7918,76.25,-0.2709,0.0143,0.2852,1446.7927,0.168093,37.576,-1878.3421424791,-1889.4421491801,-1900.704053203,-1745.049190735
C(CCCO)CCC#N,3.9521,84.66,-0.2693,0.0375,0.3068,2824.8599,0.192895,38.025,-2064.2724316701,-2076.869047336,-2089.316943369,-1918.3194858511
Cc1coc2c1onc2,3.063,70.13,-0.2321,-0.028,0.204,1011.8262,0.10262,25.89,-1495.900507339,-1504.061889393,-1511.765817386,-1399.16936748
CC(CO)C(C)C#N,3.2079,71.83,-0.2747,0.0349,0.3096,1166.1048,0.163709,34.533,-1787.761218329,-1798.52864526,-1809.198180787,-1662.287656234
COCC1(C)CC(=O)N1,4.2131,77.04,-0.2446,0.0376,0.2823,1420.227,0.168996,35.69,-1886.7388404081,-1898.3483844171,-1909.609660931,-1752.3038222841
CCNC(=O)OC=N,2.3305,66.04,-0.2661,0.0056,0.2717,1344.4066,0.129754,30.347,-1519.1472057531,-1527.718351184,-1536.608898696,-1413.718791154
Cc1c[nH]cc1NC,1.288,75.64,-0.1693,0.061,0.2304,1024.5055,0.154757,31.566,-1734.120493991,-1744.768066703,-1754.844606225,-1614.153323371
O=C1C2C3CC2OC1C3,2.8719,70.51,-0.2263,-0.0245,0.2018,875.4156,0.139164,26.013,-1741.2013055471,-1752.4249315211,-1761.90722002,-1624.1137737281
CN=C1C(=O)OCO1,4.318,58.99,-0.2732,-0.0544,0.2188,907.5533,0.095297,25.024,-1321.490655879,-1328.385097262,-1335.49602925,-1234.436959818
Cc1c(cn[nH]1)OC,1.551,68.07,-0.2013,0.0257,0.227,969.0459,0.131281,28.561,-1546.3315231421,-1555.4385612591,-1564.329108771,-1439.8758763101
CC(C)COCCC=O,2.8235,85.14,-0.2537,-0.0254,0.2284,2357.236,0.201743,39.253,-2118.258913467,-2131.494333295,-2144.534597824,-1966.193402479
Cc1cnc2n1nco2,2.3622,68.81,-0.2232,-0.02,0.2031,967.8686,0.103588,25.385,-1465.8848693421,-1474.0744893011,-1481.778417294,-1368.774714047
C1C(=CC(=O)CN1)N,5.702,71.25,-0.2129,-0.0193,0.1936,945.8534,0.132836,28.229,-1556.849829,-1566.48836724,-1575.378287243,-1449.138536659
CCN1CC(=N)OC1=O,3.3626,71.37,-0.2606,-0.0026,0.258,1235.5157,0.136651,30.736,-1681.670781735,-1691.3708158571,-1700.853104356,-1566.448206664
CC(=O)c1nnon1,2.7221,53.49,-0.2864,-0.1002,0.1862,874.698,0.07009,23.704,-1099.946720902,-1105.337023212,-1111.262590699,-1025.5235259931
OC12C=CC(C=C1)C2=O,3.7343,69.97,-0.2515,-0.0077,0.2437,862.4656,0.112108,28.815,-1613.3024211671,-1621.995303344,-1630.291599833,-1510.77184313
CC12C3C4OC(CN13)C24,1.9798,73.61,-0.2216,0.067,0.2886,900.4107,0.149639,27.469,-1765.4884138831,-1777.3602566541,-1787.436168667,-1641.791957276
CCC12CC1C1OC1C2,1.8869,80.99,-0.2486,0.0815,0.3301,1195.1431,0.183387,32.448,-2028.7133791671,-2042.2832612921,-2054.13816132,-1886.4859542811
COCC(CC#C)OC,1.1465,82.58,-0.2412,0.0554,0.2967,1656.2307,0.178157,38.891,-1950.166822619,-1961.7136157281,-1973.567888247,-1811.0568624451
c1c(oc(n1)CO)C#N,2.0335,69.62,-0.2712,-0.0632,0.208,1330.743,0.089782,27.559,-1411.530667271,-1418.090018848,-1425.2009508361,-1322.446352086
CC12CC=CC1O2,1.8302,60.89,-0.2424,0.0043,0.2467,643.5451,0.125301,23.988,-1484.516239061,-1493.9916249611,-1502.289803977,-1385.409977637
C1CC1OC=NCC#N,2.0692,76.8,-0.2653,0.0022,0.2675,1652.767,0.134481,32.173,-1680.554443224,-1689.866676784,-1699.348965283,-1566.456364281
C1OC2C3C4CC(C12)N34,1.1632,72.54,-0.2388,0.0654,0.3042,866.6524,0.151586,25.796,-1762.2611350961,-1774.441712295,-1784.517624308,-1638.3318726501
CCNc1[nH]c(cn1)O,2.2747,76.37,-0.1742,0.0601,0.2343,1545.5635,0.148477,33.656,-1721.644987562,-1731.7987106911,-1741.874622704,-1600.07264892
C1C2CN1C1=C2NC=N1,5.0674,74.2,-0.1964,0.0265,0.2229,906.4631,0.128872,25.14,-1594.065505263,-1604.3974409481,-1613.287360951,-1483.817821544
NC(=O)C(O)CC#N,6.006,58.81,-0.2819,-0.0091,0.2728,1093.0464,0.106286,29.869,-1392.416743131,-1399.515752448,-1407.22030795,-1299.31386031
CCCOC1CC(C)C1,0.9171,91.31,-0.2415,0.0881,0.3296,2120.564,0.227457,38.996,-2286.603890442,-2302.099597688,-2316.326481736,-2120.308357861
CC(CO)C1CC2OC12,1.8031,77.82,-0.2549,0.074,0.3288,1371.3973,0.18141,34.945,-1958.8358594541,-1971.6596333781,-1983.514533406,-1817.495104785
CC1CC(CCO)O1,0.9558,71.96,-0.2428,0.0809,0.3237,1351.3268,0.175926,32.718,-1827.5885870501,-1839.6405249041,-1850.902428927,-1695.4483693391
CCN(C=O)C(=O)C=O,3.8761,68.46,-0.2542,-0.0965,0.1577,1201.5784,0.121252,32.625,-1599.7827397621,-1607.964202104,-1616.854122107,-1492.150513555
CC(CC=O)C#N,2.3599,58.72,-0.2714,-0.0443,0.2271,940.0741,0.111437,26.519,-1392.6602166231,-1400.1489090291,-1407.85409204,-1301.9926962311
c1c(c(nc(n1)N)F)F,2.2156,60.96,-0.2318,-0.0378,0.194,1060.6704,0.077909,26.764,-1279.387939524,-1285.607181223,-1292.125117206,-1195.734714734
CC1C=CC(O)C1=NO,1.8094,76.91,-0.2458,-0.0083,0.2375,1152.7298,0.146558,33.952,-1727.6602888361,-1737.98030185,-1748.055586354,-1605.6725392361
OCC(=O)C1(CN1)C#C,1.844,72.86,-0.2652,-0.0443,0.2209,1217.321,0.121673,33.349,-1592.744598818,-1601.235423097,-1610.1253431,-1484.394502315
CC1(C)NC11CC2NC12,1.9688,83.27,-0.2246,0.0762,0.3008,1158.276,0.182104,34.727,-1948.200209413,-1961.2925571891,-1973.147457217,-1805.978432108
CC1C2CN1C21CC1O,2.4623,80.57,-0.2326,0.061,0.2936,1223.4381,0.169852,33.737,-1856.407565384,-1868.6835239511,-1879.945427974,-1720.9760629681
c1c(c([nH]c1O)O)N,0.5265,60.51,-0.1588,0.0619,0.2208,942.9464,0.107097,30.5,-1372.243583799,-1379.513275564,-1387.217831066,-1278.046325282
CCC(O)C(O)COC,1.5424,79.78,-0.2598,0.0696,0.3294,1835.3431,0.202562,40.753,-2054.3577894701,-2067.5844241721,-2080.6253162101,-1901.144564521
CC1(C)CC1(CO)C#C,1.6353,86.05,-0.2462,0.043,0.2892,1268.6064,0.17922,39.414,-2011.2215657921,-2023.3098991681,-2035.164799196,-1870.432391534
O=CC12OC1C1COC21,3.769,66.51,-0.253,-0.0474,0.2055,1013.7108,0.1116,26.949,-1515.2905354391,-1524.15033501,-1532.447259008,-1412.22155468
CC1=CC2(CC2)C(=O)C1,2.7666,84.69,-0.2277,-0.0128,0.2148,1216.4107,0.158612,32.697,-1934.9447092971,-1946.4883648611,-1957.157272879,-1806.4038832101
CCOCC1(CN1)C#N,3.78,76.64,-0.274,0.0129,0.2869,1238.0264,0.158457,34.279,-1796.1918017441,-1807.032647228,-1817.701555246,-1668.8156323611
CCN=C1OC=CN=C1,2.263,82.64,-0.2243,-0.0643,0.16,1293.3616,0.136579,30.084,-1700.0555404171,-1709.960769982,-1719.44368599,-1585.124129522
c1cnc2c[nH]cc2n1,2.9741,79.4,-0.2063,-0.0556,0.1507,938.1426,0.106097,24.174,-1543.362778063,-1552.1177836311,-1559.821711624,-1445.719240118
C1NC1C#CC1COC1,2.1649,84.25,-0.2409,0.0293,0.2702,1920.7248,0.147908,31.166,-1745.898210412,-1756.292269488,-1766.367553992,-1626.0295587051
OC12CC(C1C#C)C2=O,1.3816,72.76,-0.2396,-0.0032,0.2365,1072.3135,0.110409,31.179,-1565.3676361661,-1573.5139580041,-1581.810882002,-1463.1344973951
CCCC1N=COC1C,1.6133,82.87,-0.2432,0.0248,0.268,1513.6781,0.194345,35.269,-2069.5435072701,-2082.9985552481,-2095.446451281,-1922.565211745
OC12CN3C4C3C1OC24,0.4965,65.05,-0.2332,0.0708,0.304,806.8148,0.12697,25.588,-1589.71875042,-1600.2439588771,-1609.13387888,-1478.676012798
CN1CC1C1CC(O)C1,0.7891,83.46,-0.223,0.0766,0.2997,1570.7939,0.193601,35.751,-2020.738367286,-2034.3571951131,-2046.805091146,-1872.9110520841
CC1=CC2OC2COC1,1.7909,76.58,-0.2457,-0.0039,0.2418,1118.6301,0.159845,31.383,-1845.072242808,-1856.872549553,-1867.540830062,-1715.889475014
NC1(CO)CC1(N)C#N,4.4934,73.26,-0.2401,0.026,0.2661,1202.4934,0.147272,36.341,-1689.114921002,-1698.998187752,-1709.074099765,-1567.023632417
CC(O)C(=O)C(N)=N,3.7887,63.49,-0.2576,-0.066,0.1917,1010.4736,0.129006,32.445,-1505.0094279831,-1513.618223954,-1522.508771466,-1398.4038065
O=C1NCC2C3NC3C12,4.4155,70.92,-0.2216,0.039,0.2606,940.6687,0.139546,27.476,-1683.676928008,-1694.474475371,-1703.957391379,-1566.8196919921
CC1=CC2(CC1N2)C=O,2.5134,78.51,-0.237,-0.0329,0.2041,1177.6107,0.14719,31.023,-1773.945980185,-1784.7912182321,-1794.867130245,-1651.8465339831
CC12CCOC(=O)C1O2,5.0889,68.35,-0.2639,-0.0146,0.2493,1072.0751,0.135946,30.088,-1700.3379194671,-1710.450227002,-1719.93314301,-1584.375511285
CC1C(C2CCC2)N1C,1.3349,90.3,-0.21,0.0759,0.2859,1426.6788,0.216982,37.155,-2201.8807628071,-2216.9397237891,-2230.572984323,-2041.3727457331
CC1C2C=CC(=O)C12O,2.9412,74.48,-0.2454,-0.0632,0.1821,992.9048,0.135388,31.499,-1745.8517747461,-1755.8404630081,-1765.3233790161,-1629.9847479321
CC(O)C1C2CN1C2,2.5418,71.9,-0.2384,0.0762,0.3145,985.5955,0.166479,29.455,-1722.475809478,-1734.601165885,-1745.270073903,-1595.415904631
CC1(COC(N)=N1)C#C,1.6731,75.92,-0.2298,0.0393,0.2691,1161.3255,0.135211,33.859,-1684.044648282,-1693.520034182,-1703.0023226811,-1568.815798121
OC12C3C1C1C3C21C#C,1.3458,77.16,-0.2146,0.0293,0.2439,983.0118,0.110422,29.938,-1568.1638162701,-1576.840383213,-1585.137307211,-1465.4292978081
OCC(O)CCCC=O,2.5734,76.94,-0.2519,-0.0238,0.2281,2279.2437,0.179588,37.726,-1938.7292160761,-1950.5935287391,-1962.448428767,-1799.135446463
CC1CC11CCC2CC12,0.0781,89.36,-0.2374,0.0882,0.3256,1221.8248,0.207519,34.232,-2212.284234518,-2227.4385768681,-2240.479468906,-2056.9933272701
O=C1CN2CC3CC3C12,2.7055,74.78,-0.2245,-0.0227,0.2019,988.982,0.149458,28.362,-1791.09266361,-1802.6626745521,-1812.738586565,-1667.972260265
C#CC1OC2CC1CO2,2.4966,72.58,-0.2526,0.0309,0.2836,983.8883,0.137445,28.571,-1716.2735105221,-1726.922338252,-1736.40525426,-1599.889416292
COc1cc(no1)CO,1.3425,69.43,-0.2255,0.0088,0.2343,1427.0759,0.123172,31.154,-1560.8087832811,-1569.414441707,-1578.30436171,-1452.4906897371
CCC1OCC1C,1.7323,67.32,-0.2394,0.0856,0.3249,881.8578,0.171129,28.975,-1732.592509576,-1744.387796249,-1755.057331776,-1608.9468811981
CC1C2(C)CCC12CO,1.209,86.24,-0.2335,0.0703,0.3038,1217.0214,0.204663,38.038,-2149.2892335171,-2163.4320313591,-2176.472923397,-1994.8460909281
C1C2C3OCC3CCN12,1.813,77.58,-0.2222,0.0675,0.2897,1016.1965,0.174481,29.059,-1899.4358575141,-1912.73528326,-1923.997187283,-1762.940727343
C1OC1C12CC1OC2,2.0005,64.55,-0.2356,0.0665,0.3021,915.9478,0.13034,26.069,-1538.412987071,-1548.301273893,-1557.191821405,-1431.0976529091
CC1(CC(O)C#N)CC1,3.6555,79.7,-0.2796,0.0121,0.2918,1432.6924,0.169253,36.465,-1925.5025813741,-1937.049374483,-1948.311278506,-1791.396377966
OC1C2OCC3CN3C12,1.351,70.57,-0.2098,0.0543,0.2641,928.0281,0.149453,29.689,-1702.9684371951,-1714.311917388,-1724.387829401,-1579.619620574
O=C1C2CCCCC1N2,1.7884,78.16,-0.2384,-0.0165,0.2219,1019.6496,0.173963,30.674,-1932.7540753781,-1945.741001642,-1957.002905665,-1796.505556244
CC1CC2C(CC12)C#N,4.4537,83.49,-0.2852,0.0308,0.316,1323.8199,0.171941,32.302,-1974.5405271971,-1986.9940708111,-1998.255974834,-1839.6762929171
CC1=CCCOC1(C)C,1.0616,88.14,-0.2333,0.029,0.2624,1177.4182,0.204957,37.556,-2178.4897373231,-2192.8847937831,-2205.925685821,-2023.6449889741
CC12C3OC1CC23C=O,3.3115,74.51,-0.2397,-0.023,0.2167,1055.7638,0.13463,30.034,-1703.4102035311,-1713.519373521,-1723.002289529,-1587.710094111
CCOCC1CC(=O)O1,4.1831,73.41,-0.2709,0.0105,0.2814,1821.5661,0.157577,33.146,-1824.6411772771,-1835.5679914941,-1846.2368995121,-1697.3428190101
OCCN1CC1CC=O,3.841,76.95,-0.2448,-0.0305,0.2143,1534.3864,0.16897,34.837,-1854.4917804071,-1866.101951925,-1877.363855948,-1720.771495034
N=COCC1CC(=O)C1,3.7388,76.19,-0.2488,-0.0261,0.2227,1768.6111,0.145471,32.544,-1750.959070497,-1761.046905181,-1771.122817194,-1630.9598969181
CN=C1NCC(O)C1=O,4.1098,73.7,-0.2397,-0.063,0.1767,1251.1626,0.135504,32.432,-1649.571813858,-1659.0453172311,-1668.528233239,-1534.074389845
Cn1cc(nc1N)C=O,7.2775,77.55,-0.2161,-0.0277,0.1884,1283.3501,0.125275,31.02,-1610.1109103931,-1618.924901807,-1627.81482181,-1500.948817244
CCCC1(CO)NC1C,1.4563,86.4,-0.24,0.065,0.3051,1533.8642,0.215928,40.221,-2163.924625924,-2178.334115091,-2191.9680031341,-2003.7184406791
OC12CC3CCC1C23O,2.4121,74.29,-0.2294,0.0707,0.3001,998.678,0.159903,32.186,-1844.2985242111,-1856.1728770181,-1866.841157527,-1714.7656063951
CN1CC2OC(=N)C12,3.1072,66.96,-0.2233,0.0198,0.2431,887.6963,0.130958,26.634,-1512.1128298631,-1521.88502752,-1530.775575032,-1404.388987342
N=C1OCC2OCC12,2.1439,61.6,-0.2628,0.015,0.2778,787.3659,0.121203,23.946,-1472.419120559,-1481.748296862,-1490.045848369,-1371.164895828
CC1CN(CC#N)C1C,4.2243,83.77,-0.2359,0.024,0.2598,1381.1159,0.181765,35.572,-1988.298662022,-2000.8777074361,-2012.732607464,-1847.1198046751
NC(=[NH2+])OCC([O-])=O,16.1685,60.02,-0.1702,-0.0313,0.1389,1216.6476,0.104005,31.711,-1307.787114337,-1314.299402739,-1322.003958241,-1215.882773706
C1C2C3CC=CC1OC23,1.4775,78.45,-0.2186,0.0182,0.2369,911.5367,0.163332,27.745,-1911.3572734961,-1924.1189240291,-1934.787832047,-1781.3279960611
CCc1cocc1OC,1.0484,78.3,-0.2067,0.0295,0.2362,1273.7216,0.158974,33.32,-1874.359970365,-1885.523355475,-1896.192263493,-1746.314248879
O=C1C2C3C(N13)C21CO1,5.1955,65.13,-0.2553,-0.0053,0.25,916.4674,0.100736,25.706,-1452.1625025301,-1460.505234685,-1468.209162678,-1355.203576904
c1cocc(c1=O)C=O,6.1247,68.76,-0.2379,-0.069,0.1689,1072.3459,0.089653,26.321,-1464.8475969651,-1471.8524799321,-1478.9627844111,-1375.440742154
CC12CC1CC(=N)OC2,3.3697,80.42,-0.251,0.0313,0.2823,1144.2003,0.172424,32.432,-1935.498799744,-1948.0985529551,-1959.359829469,-1799.6669465861
Cc1c[nH]c(c1N)O,0.599,67.43,-0.1728,0.0683,0.2411,940.7527,0.131393,30.879,-1559.27828883,-1568.3232035561,-1577.213751068,-1452.042020802
C(=O)C(=N)N(C=N)C=N,2.8708,74.17,-0.2556,-0.0743,0.1813,1214.6717,0.112553,30.815,-1471.115156857,-1478.949606722,-1487.24653072,-1368.713218165
C#CCC1CC=CCO1,1.5861,82.75,-0.2468,0.0204,0.2673,1355.4919,0.158817,32.962,-1895.9833029961,-1907.4391073001,-1918.108015318,-1767.7769392061
CC12CC(=O)C1O2,3.2317,54.64,-0.2432,-0.0269,0.2164,680.5569,0.100141,23.552,-1298.496216083,-1306.058327042,-1313.169886539,-1212.860062853
CC1OCCC1NC=O,2.6937,76.56,-0.2453,0.0303,0.2757,1276.6112,0.171642,33.295,-1898.5460497521,-1910.529589125,-1921.791493148,-1764.1474271501
OC(C#N)C1CC1O,1.6265,61.59,-0.2512,-0.0041,0.2471,998.0361,0.118102,29.402,-1462.577269403,-1470.896783725,-1479.194335232,-1362.388554954
NC12COC1C2(O)C#N,5.0532,66.38,-0.2488,0.0046,0.2534,1012.4205,0.111618,31.466,-1479.031182892,-1487.148639316,-1495.445563314,-1376.027463069
C1C2CC1OCCCO2,0.9031,77.5,-0.2346,0.0677,0.3023,1045.4237,0.184738,31.428,-1968.0903621861,-1981.928190654,-1993.7830906821,-1825.185855089
C1C=CCC1=NO,0.6622,61.44,-0.2347,0.011,0.2457,750.3356,0.113734,24.048,-1359.139313352,-1367.562366659,-1375.26754967,-1266.898000388
CC12CN1C(C)(C)C2O,1.7309,82.16,-0.2251,0.0651,0.2903,1137.8036,0.191728,38.304,-2031.46626115,-2044.760666824,-2057.208562857,-1883.0679127581
CCC1CC=CC11CO1,1.9066,84.12,-0.239,0.012,0.251,1253.3005,0.182602,33.626,-2036.9017441081,-2050.0806881261,-2061.934960645,-1895.3470088701
CC1(CC(=O)C1)C#N,2.4594,66.07,-0.2642,-0.0415,0.2227,963.743,0.117196,28.73,-1542.8362980121,-1551.2568412831,-1559.55439279,-1442.7900281061
O=CCC(OC=O)C#N,1.6649,65.02,-0.2802,-0.0581,0.2221,1441.3581,0.097167,30.868,-1465.6677512281,-1472.112268658,-1479.8161966511,-1372.194010588
OC1=NC(=N)OC(F)=N1,0.9592,60.24,-0.2814,-0.0623,0.2192,1127.2612,0.063326,28.362,-1181.398016611,-1185.983852383,-1191.908792361,-1105.776279512
CC(C)(C)CCCO,1.3123,81.91,-0.2616,0.075,0.3366,1526.604,0.220633,39.526,-2144.9920518851,-2159.5395930321,-2173.174108584,-1987.098864814
CCOC1C2OC1C2O,2.652,73.16,-0.2359,0.059,0.2949,1444.3245,0.156964,33.241,-1754.0257069801,-1765.233645229,-1775.902553247,-1625.908449468
CCN(C)c1ccno1,4.0185,80.03,-0.1993,0.0184,0.2176,1247.29,0.159232,32.946,-1809.9273462451,-1821.0700235581,-1831.738931576,-1681.763653067
CN1C2CC1(C#N)C2O,3.6627,75.04,-0.2245,0.0079,0.2324,1037.2033,0.135177,32.003,-1642.053628529,-1651.8327287851,-1661.315644793,-1526.211702075
CCC(C)COC,0.9803,72.02,-0.2504,0.0863,0.3367,1196.148,0.192734,33.142,-1864.055017567,-1876.7564272361,-1888.612582282,-1727.762572803
O=COC(CC#N)C#C,5.6218,69.92,-0.2933,-0.0146,0.2787,1335.4159,0.097639,31.704,-1494.2125081291,-1500.7869199221,-1508.490847915,-1400.264370685
CC1CCC2C(O)C2O1,2.0057,77.82,-0.231,0.0746,0.3056,1125.0632,0.183634,33.51,-1981.912502929,-1995.2796996471,-2007.1345996751,-1839.5294558111
CC12C3CN1C3CC2=O,2.9821,76.01,-0.2396,-0.0231,0.2165,959.1864,0.14852,29.3,-1775.7714038661,-1787.146259509,-1797.222171522,-1652.78340492
CC(=O)C1NCC1C#N,5.4009,73.07,-0.2426,-0.0233,0.2193,1145.1881,0.134978,32.056,-1690.711931407,-1700.122056371,-1709.604972379,-1575.941790325
CC(=O)C(=N)OCC=O,2.0091,68.38,-0.2603,-0.0652,0.1951,1641.9076,0.119785,33.252,-1585.885925448,-1593.810736609,-1602.700656612,-1479.1052289541
CC1=CC2OC2C11CO1,1.0922,73.82,-0.2439,-0.0116,0.2324,1016.6814,0.135219,29.876,-1716.1178882901,-1726.387073075,-1735.869989083,-1600.073276429
COCC1(CC1)OC,1.5924,72.32,-0.2489,0.0862,0.3351,1167.9036,0.174397,33.701,-1811.5080414161,-1823.2832478011,-1834.545779333,-1679.512150775
Cc1cncc(n1)CO,2.0971,78.69,-0.2377,-0.0418,0.1959,1293.7379,0.136278,31.078,-1720.8505611681,-1730.4508213591,-1739.933737367,-1606.042142037
CC1CC(C#C)C1CO,1.9634,84.73,-0.2531,0.037,0.2901,1292.1442,0.181282,36.906,-2010.8293726671,-2023.4190857341,-2035.273985762,-1869.6731056441
C1C2C3CC1CC23,0.0041,65.65,-0.2602,0.0952,0.3554,562.2173,0.153086,21.364,-1674.927570021,-1686.9719777671,-1696.456148793,-1561.866135946
OC12COC1COC2=N,1.4543,65.22,-0.2658,0.0031,0.2689,943.3002,0.125303,28.678,-1570.2647164021,-1579.786537968,-1588.676457971,-1460.343337363
OCC1COC(=N)C=C1,4.5217,78.21,-0.2455,-0.0293,0.2162,1355.6912,0.148837,31.6,-1758.5067487491,-1769.189461965,-1779.264746469,-1636.3125486881
CCC1COC(C)C1C,1.5527,88.59,-0.2369,0.0778,0.3148,1459.7383,0.228748,38.704,-2301.8981672991,-2317.639230564,-2331.866114612,-2134.573519958
CC1=CN=C2C(O)CN12,3.7457,76.69,-0.216,0.0223,0.2383,1169.3747,0.137214,30.105,-1690.8568859861,-1700.8311415411,-1710.314057549,-1575.103438301
CCCc1ccc([nH]1)O,0.8187,83.67,-0.1739,0.061,0.2349,1649.0217,0.170933,35.5,-1953.8446528681,-1965.5784436591,-1976.840347682,-1819.6060450611
N#CC1=CC2C3NC1C23,5.7211,77.18,-0.2346,-0.0463,0.1883,1013.3312,0.115411,26.1,-1591.082954986,-1600.34875288,-1608.645049369,-1487.596053233
CC1OC1C1(CO1)C#N,2.2783,69.74,-0.2868,-0.0055,0.2813,1129.5245,0.122212,31.298,-1602.0116517301,-1610.7879926041,-1619.677285098,-1493.4394170411
CC(C)(C=O)C(=O)C#C,4.2884,75.67,-0.2539,-0.0718,0.1821,1195.3907,0.130625,36.137,-1729.9494416681,-1738.5902405981,-1748.0731566061,-1616.251713467
CC1OCC23CC12CC3,1.3597,81.6,-0.2299,0.0789,0.3089,1054.6764,0.184121,31.915,-2020.4484581281,-2034.187140174,-2046.042040202,-1877.786797014
CC1C(CC1=O)C1CC1,2.8934,83.67,-0.2338,-0.0136,0.2202,1429.5649,0.181169,34.768,-2039.4368804681,-2052.2550068111,-2064.109906839,-1898.542912207
C#CC12NC1CCC=C2,1.3145,84.81,-0.2319,0.0025,0.2344,1117.5273,0.148674,31.546,-1822.865954316,-1833.8643045591,-1843.940216572,-1700.509856933
CCCc1nccn1C,3.6435,85.75,-0.2101,0.0351,0.2452,1442.3436,0.183483,34.463,-2021.792582406,-2034.4368887561,-2046.291161275,-1880.9663851171
CNC(=NC)C(=O)OC,1.7736,78.02,-0.2222,-0.0247,0.1976,1405.8122,0.156523,36.954,-1776.58465553,-1786.555146031,-1797.22342654,-1649.770106702
CC1CCC(C)C2CC12,0.2504,91.53,-0.2602,0.0785,0.3387,1264.435,0.23115,36.606,-2349.954061537,-2366.4901787051,-2380.716435244,-2181.6592852821
OCC(=O)OC(=N)C#N,1.3751,62.7,-0.2913,-0.088,0.2033,1414.0578,0.086362,30.696,-1351.6556410181,-1357.399858404,-1364.510790392,-1263.881564625
CCC1C(C)CC=C1C,0.2981,94.61,-0.2222,0.0352,0.2573,1359.1169,0.228929,38.787,-2359.614562592,-2375.5344659221,-2389.76134997,-2192.038911651
CN1CC2CC12C(C)=O,2.7903,80.72,-0.2182,-0.0138,0.2044,1147.4572,0.169104,34.415,-1912.385133238,-1924.3498473411,-1935.611751364,-1777.536586683
CCC(CO)N(C)C=O,4.6304,79.61,-0.2315,0.0379,0.2694,1341.4314,0.191957,39.02,-2012.516116859,-2025.0217437201,-2037.4696397531,-1865.883578793
CN(C)c1cc(n[nH]1)N,3.3203,80.73,-0.1797,0.0565,0.2362,1361.4851,0.160259,35.228,-1771.461044545,-1782.23223653,-1792.900517039,-1643.0363076231
CCOCCCCO,0.4688,76.99,-0.249,0.0799,0.3289,2186.0127,0.197962,36.215,-1957.5231106261,-1970.373239928,-1982.821135961,-1813.469007041
C1OCC23NC12C1NC31,3.9321,70.4,-0.2382,0.0704,0.3085,874.2054,0.139279,26.658,-1628.023782307,-1639.079235869,-1648.562151877,-1510.69654205
CC1OCCC1C=O,2.3749,68.34,-0.246,-0.0231,0.2229,975.3223,0.153497,29.295,-1723.291571178,-1734.160654567,-1744.237194089,-1604.046035908
OCC#CC(=O)C1CN1,2.8967,79.28,-0.2611,-0.0649,0.1961,1809.5352,0.122999,32.295,-1591.6803435541,-1599.95342221,-1608.843342213,-1484.62981819
COCC(C)CC(C)O,2.3004,86.98,-0.2508,0.0706,0.3214,2000.1452,0.225509,42.297,-2235.4280214561,-2250.158167722,-2264.384424261,-2069.706032101
CC1OC(C)C1NC=O,2.588,77.15,-0.2525,0.0219,0.2744,1321.0304,0.169648,35.039,-1885.9833195721,-1897.585333473,-1908.847237496,-1752.2511115281
O=CC12CCC3C1OC23,2.9025,71.93,-0.2343,-0.0298,0.2045,996.3626,0.136522,27.864,-1705.7947377311,-1716.4617632221,-1725.94467923,-1589.4715118741
C1C(=O)CN1C(=O)C=O,0.3757,65.54,-0.2581,-0.0853,0.1727,1243.3524,0.098456,29.141,-1464.6643643371,-1471.781571415,-1479.485499408,-1369.553452716
CC1C2CN1C2C=O,3.3823,69.76,-0.236,-0.0335,0.2026,910.2723,0.141835,27.711,-1600.394561037,-1610.8670587381,-1620.350602255,-1486.528032915
OC1C[NH+]2C=CC(=O)[C-]12,7.2779,72.4,-0.1881,-0.0388,0.1493,954.2771,0.125975,28.216,-1584.757664266,-1594.532371959,-1603.422291962,-1474.7252161341
CC12C(O)C1OC2C#C,1.9129,74.2,-0.2328,0.0094,0.2422,1058.0566,0.133158,33.407,-1682.0824276391,-1691.644409781,-1701.12669828,-1566.750666002
CCCC12NC1C1NC21,2.8543,82.91,-0.1967,0.0725,0.2692,1430.5877,0.182149,33.881,-1923.28998464,-1936.449475879,-1948.304375907,-1781.557664355
C#CC(CCC#N)C#N,4.0022,76.05,-0.3004,-0.0082,0.2922,1539.7297,0.110903,32.676,-1608.760511025,-1616.1757848781,-1624.472708876,-1507.9844481521
CN1CC2OC(=O)C12C,4.6588,72.11,-0.2217,0.0099,0.2316,1050.3248,0.146532,31.843,-1745.838597057,-1756.451656774,-1766.527568787,-1623.417866247
CN1CC23OC(C2O)C13,2.3341,74.2,-0.2282,0.0335,0.2616,1099.3642,0.1461,31.144,-1637.6880484161,-1648.811900459,-1658.887184963,-1514.504266662
C1CC1C1OC1C1CO1,1.9269,75.53,-0.259,0.0768,0.3358,1184.9307,0.158283,31.535,-1819.8099854861,-1831.327913181,-1841.996821199,-1691.7906193781
COC(C)C(C)(N)C#N,4.9933,79.06,-0.254,0.039,0.293,1264.5382,0.179698,39.804,-1940.1586815781,-1951.8686270271,-1963.723527055,-1799.5175994441
CC1C(OC1=O)C#C,3.9656,64.37,-0.2725,0.0029,0.2753,974.4126,0.105416,27.994,-1456.6937450191,-1464.252090924,-1471.956018917,-1363.333583508
CN1C2C3CC2(C)C13,1.2317,76.36,-0.2036,0.0935,0.2971,861.2294,0.164771,29.486,-1766.365043956,-1778.527423394,-1789.196958921,-1639.145751823
CC#CC1C(O)CC1=O,3.1415,79.54,-0.2291,-0.0203,0.2088,1417.6742,0.132592,34.138,-1721.3506858411,-1730.2813939291,-1739.7643099371,-1608.357022738
CC1CCCC(C)(O)C1,1.4149,88.35,-0.256,0.0718,0.3278,1322.2771,0.229317,39.117,-2311.6145166551,-2327.7251827211,-2341.95143926,-2143.2538519551
COC1OCC=C1C,0.9273,70.88,-0.243,0.0182,0.2611,993.1224,0.152841,30.12,-1715.189802479,-1725.890713456,-1735.967252978,-1595.546426503
CC(C)(C#N)C(=O)N,0.666,65.23,-0.265,0.013,0.278,912.1952,0.128971,32.649,-1576.5548666181,-1585.070163748,-1593.960083751,-1470.306297756
CCCC(O)C1(C)CO1,1.6919,82.19,-0.26,0.0852,0.3452,1604.138,0.203345,39.053,-2106.617366499,-2120.4363696971,-2133.4766342261,-1952.851306121
C#CCN=c1[nH]cco1,3.7548,74.49,-0.1963,0.0248,0.2211,1250.7173,0.111703,30.893,-1547.510612553,-1555.484369416,-1563.781293414,-1445.861057152
O=CNC1CC1C#C,3.2355,70.01,-0.2463,0.021,0.2673,1088.415,0.117552,29.341,-1510.625633533,-1518.834706271,-1527.132257778,-1411.331119409
COC(=O)C(O)C=O,3.6343,56.01,-0.2753,-0.0527,0.2226,1039.7383,0.104018,29.146,-1378.2833579241,-1385.248707824,-1392.952635817,-1285.586473426
[NH3+]CC1=NNC=C1[O-],1.393,63.54,-0.198,0.0274,0.2255,896.9586,0.122255,27.16,-1434.881532179,-1443.7513718941,-1452.0489234011,-1333.4622725811
C1C=C2C3C4C3N1C24,0.9396,69.93,-0.2018,-0.0432,0.1587,628.4853,0.120139,22.867,-1479.0550282341,-1489.0732094191,-1497.370760926,-1376.991944402
c1c-2n[nH]nnc2cn1,3.0729,73.27,-0.232,-0.1025,0.1295,891.7707,0.080839,22.789,-1252.58954017,-1259.635211222,-1266.152519696,-1167.72522301
CCOC1COCC1=O,1.2091,72.75,-0.2294,-0.0329,0.1966,1407.7065,0.157748,32.919,-1814.9103952141,-1825.9953416991,-1836.664249717,-1687.091831986
Cc1nccn1C=O,1.4972,65.88,-0.2409,-0.0505,0.1904,886.469,0.108269,25.483,-1454.069502381,-1462.07714473,-1469.781072723,-1359.764939825
O=C1C2CN2CC11CO1,3.366,69.02,-0.2432,-0.0413,0.202,978.8004,0.124727,27.975,-1604.223620955,-1613.8991822261,-1622.78847472,-1494.432763788
CC1=CC2CC3C1C23O,1.0651,80.68,-0.2133,0.0248,0.2381,1057.0213,0.159783,31.646,-1897.6380442291,-1909.6410363811,-1920.30931689,-1768.2914965861
CN=c1ccncnc1,1.5352,86.03,-0.2386,-0.0728,0.1657,1142.6449,0.125178,29.146,-1628.071472991,-1637.327230741,-1646.217150744,-1518.710459489
C1CC11OCC2OCC12,2.1147,74.73,-0.2403,0.0787,0.319,1034.0123,0.160629,29.376,-1842.3036731,-1854.565826469,-1865.234734487,-1712.751302505
CCCC(C)(O)CC,1.2506,81.79,-0.2591,0.0642,0.3233,1396.2616,0.220642,39.676,-2150.173393698,-2164.7428976601,-2178.377413212,-1992.0361056261
CC12NC1C(O)CC2O,2.3051,73.66,-0.2422,0.0659,0.3081,1144.4509,0.171679,34.418,-1868.3233337851,-1880.574819501,-1891.836096015,-1732.626395062
C1CC11CC2CCC1C2,0.1982,87.95,-0.2557,0.0861,0.3418,1072.9295,0.20988,31.63,-2224.700755101,-2240.4939016131,-2253.534793651,-2068.7208429711
CNc1cc[nH]c1C=O,3.684,84.08,-0.1933,-0.0291,0.1642,1280.7061,0.137149,31.799,-1720.727569404,-1730.384305405,-1739.867221413,-1605.266540913
O=C1CC2CC1(N2)C#N,5.9318,70.24,-0.2563,-0.0347,0.2216,981.2954,0.114173,27.589,-1561.3076529361,-1570.1693350341,-1578.466259032,-1458.0228090811
C1CC11N2C3CC=C1C23,0.9191,83.68,-0.2084,-0.0391,0.1693,967.3416,0.147947,28.868,-1762.495823462,-1774.165608335,-1784.240892839,-1639.223562939
CC1C2C3CC4C1C2C34,0.1102,83.93,-0.2467,0.0767,0.3234,928.8759,0.185321,29.218,-2046.1324014981,-2060.4239189731,-2072.278819001,-1903.6809558991
C(=O)(C(=O)NC(=O)N)N,3.2178,61.41,-0.2496,-0.0532,0.1965,1342.4838,0.100992,32.293,-1416.8958692211,-1423.622138192,-1431.326066185,-1321.432297542
c1ccc2c(c1)nco2,1.2945,75.96,-0.2405,-0.0275,0.213,947.3893,0.105723,23.532,-1610.69637629,-1619.5285654651,-1627.232493458,-1513.389183169
COC=NC1CC1(C)O,1.6558,84.24,-0.2272,0.0199,0.2471,1788.4394,0.167183,37.402,-1860.994028665,-1872.14800114,-1883.409905163,-1727.320806467
O=C1OCC=CC1C#C,4.2473,72.29,-0.2589,-0.0118,0.2471,1032.2769,0.111929,29.727,-1608.9211533291,-1617.142776247,-1625.439700245,-1507.340623918
CC12CCC(O)C1O2,2.0328,66.73,-0.2478,0.0797,0.3275,924.9852,0.153984,29.699,-1713.2708799571,-1724.4593654271,-1734.535904949,-1592.7213809851
COC1(C)CC2OCC12,2.2333,78.07,-0.2368,0.0771,0.3138,1149.8937,0.181407,34.101,-1959.0705478201,-1972.127755092,-1983.98265512,-1817.202058082
OC1C(O)C2C1C1CN21,1.4479,70.13,-0.2259,0.0399,0.2658,1045.2421,0.148258,30.659,-1693.8607715691,-1705.071219854,-1715.147131867,-1570.6751072881
COC1(C)CC1(N)C#N,5.608,77.22,-0.244,0.0292,0.2732,1223.7368,0.156992,36.974,-1803.6710815151,-1814.2176252781,-1824.885905787,-1675.47413036
O=C1OC2CC(=O)NC12,3.7896,61.73,-0.2609,-0.0119,0.2489,1018.1103,0.102808,26.108,-1491.7294550161,-1499.816791008,-1507.520719001,-1395.1087567411
CCCCC1(CN1)C=O,2.885,83.72,-0.2468,-0.0234,0.2234,1674.9215,0.192398,37.061,-2047.7105866331,-2060.7797165761,-2073.227612609,-1900.7693141391
Cc1c(cncn1)O,3.1422,66.02,-0.2451,-0.0348,0.2103,839.1361,0.108531,25.839,-1451.550053746,-1459.619819486,-1467.324374988,-1357.040295747
CNc1c([nH]nn1)O,3.2354,59.77,-0.2278,0.0108,0.2386,902.5879,0.108834,26.775,-1305.1402813751,-1312.925158029,-1320.629713531,-1210.639936011
CC1NC(=O)CC(C)=C1,3.7323,83.46,-0.2363,0.0162,0.2525,1289.8845,0.171304,34.327,-1966.347142184,-1978.37272466,-1989.634628683,-1831.57954429
N#CC1CN1,2.8377,40.21,-0.2775,0.0076,0.2851,386.5557,0.069125,15.572,-877.304645175,-882.398135728,-887.138966223,-821.487719625
NC(=O)C1CC2CCN12,4.1434,74.93,-0.2088,0.0244,0.2332,1140.2497,0.160203,32.139,-1803.2311977061,-1814.751635437,-1825.420543455,-1674.667781295
CC(C)(O)C(O)CC#C,1.691,81.05,-0.2579,0.0404,0.2983,1399.683,0.178555,40.538,-1971.512796272,-1983.495708136,-1995.349980655,-1830.561724692
C1OC23CC4(OCC24)C13,1.1972,76.46,-0.215,0.0163,0.2314,1031.1293,0.13673,29.087,-1719.886079835,-1730.3146519061,-1739.797567914,-1603.8747259511
CC(CO)C(=N)NC=O,3.2522,74.5,-0.2512,-0.0218,0.2295,1563.525,0.158145,35.999,-1782.099204622,-1792.546601963,-1803.215509981,-1654.5498427551
CC12CCC3C1N3C2=O,4.27,74.34,-0.2342,0.001,0.2352,941.5575,0.148729,29.718,-1802.1311744291,-1813.3868033621,-1823.462087866,-1679.1676483341
C#Cc1c(non1)C#N,2.7807,67.46,-0.302,-0.0977,0.2043,1048.2768,0.053449,25.378,-1156.428805992,-1160.857137005,-1166.189080978,-1086.508615667
C#CC1CCC(O1)C#C,1.8043,79.95,-0.2594,0.0251,0.2845,1255.021,0.13436,32.752,-1744.6500950111,-1754.2760830711,-1763.758999079,-1630.0983270611
OC12CCC(CC1)C2=O,2.5865,73.28,-0.2419,-0.0182,0.2238,962.7255,0.161478,30.796,-1884.9636174471,-1897.018692846,-1907.687600864,-1755.4300721221
CC#CC1C(CO)N1C,2.248,85.04,-0.2198,0.0334,0.2533,1422.8469,0.16843,37.263,-1886.1364317681,-1897.1749425871,-1908.43684661,-1753.3003065761
C1COC2(O1)CC=CC2,0.9962,76.05,-0.2394,0.0289,0.2683,1088.3696,0.160406,29.766,-1871.5863805851,-1883.6088255161,-1894.277733534,-1742.9438980401
OC(COC1CC1)C=O,2.4215,73.03,-0.2477,-0.0378,0.2099,1518.7281,0.156556,34.318,-1794.3814382791,-1805.259934303,-1815.928842321,-1667.087472575
COC1CC2OCC1O2,2.2438,70.05,-0.2498,0.0802,0.33,1084.4815,0.161043,29.599,-1806.5463277531,-1818.6089332601,-1829.277213769,-1677.1000061791
COCCc1[nH]ccn1,2.7054,79.11,-0.2172,0.0349,0.2521,1724.1895,0.160307,32.195,-1833.402457935,-1844.549527811,-1855.218435829,-1706.0890394521
O=C1C2OC1C(=C2)C#N,3.0605,68.44,-0.2846,-0.076,0.2086,1026.109,0.077679,25.403,-1362.6445786261,-1369.028227683,-1375.546163666,-1279.477673311
CCC1C(C)C1C1CC1,0.085,94.02,-0.2387,0.0831,0.3218,1551.8733,0.228255,39.014,-2328.1594189491,-2343.8082383911,-2358.035122439,-2161.703244064
CN=COCC1(C)CO1,3.1874,79.87,-0.2449,0.0284,0.2732,1555.1544,0.16781,35.895,-1859.4076859131,-1870.791954191,-1882.053858214,-1725.586371591
N=C1OC2(CCC12)C#N,3.3558,71.96,-0.2854,-0.0131,0.2723,1048.2276,0.113314,28.23,-1560.5038139071,-1569.143357819,-1577.440281817,-1457.582297763
Cc1ccnn1CC#N,3.4083,75.39,-0.2468,0.0003,0.2471,1143.4352,0.125526,29.749,-1650.174850007,-1659.154503797,-1668.0444238,-1541.542374454
CC1(C)OC(=N)C2CC12,3.3901,80.33,-0.2487,0.0294,0.2782,1079.4854,0.171057,33.615,-1941.926374431,-1954.384310608,-1965.646214631,-1806.092011237
C1c2c(onc2N)CN1,3.083,71.45,-0.222,0.0081,0.2301,1082.9206,0.127613,28.518,-1564.251925164,-1573.795082036,-1582.685002039,-1454.167393785
CN1C2C3CC2C13C,1.0578,75.85,-0.2074,0.0949,0.3022,842.0177,0.165135,29.25,-1769.636875882,-1781.920364557,-1792.589900084,-1642.165325131
CC1C(C)C1C(=O)C=O,1.8957,78.88,-0.244,-0.0887,0.1553,1285.1814,0.156698,34.954,-1871.7357277271,-1882.5069197121,-1893.17582773,-1744.1085547441
NC1=NCC2OC12C#C,2.0264,73.83,-0.2326,-0.0051,0.2275,1022.4368,0.112293,30.753,-1537.853876552,-1546.223591594,-1554.520515592,-1434.840744094
O=C1OCCC2NC12,5.036,60.9,-0.2518,-0.0022,0.2496,808.4039,0.121332,24.732,-1480.385974823,-1489.6379675191,-1497.935519026,-1379.114807349
CC1C2NC2C1C1CO1,2.3008,78.62,-0.2302,0.0768,0.307,1202.0671,0.171201,32.219,-1881.01470331,-1893.5008773921,-1904.762781415,-1745.676699735
CC(O)C12NC1C1NC21,2.3932,74.87,-0.1977,0.0605,0.2582,1145.7305,0.158152,33.429,-1740.393073955,-1751.817502809,-1762.486410827,-1611.498332792
C(C#N)N=c1[nH]nn[nH]1,3.0437,65.62,-0.2358,-0.0297,0.2061,1122.2226,0.090412,27.576,-1277.118239471,-1283.746617038,-1290.856921517,-1187.189297172
CC(=O)C1CC1C(N)=O,3.8318,74.59,-0.2398,-0.0373,0.2025,1258.2602,0.146655,33.979,-1781.0782474791,-1791.2595810041,-1801.334865508,-1659.7098492621
OCC1OCC1C1CO1,3.7891,70.9,-0.2465,0.0633,0.3099,1256.0731,0.158988,32.018,-1775.6427645211,-1787.000677421,-1797.669585439,-1647.3981226821
CC1(CO)CN1CCO,0.8089,79.28,-0.2334,0.068,0.3014,1598.0464,0.19214,38.641,-1974.795295851,-1987.694370855,-2000.142266888,-1827.660750585
CC#CC(C)(O)C1CO1,2.1561,79.87,-0.2485,0.0365,0.2851,1356.9703,0.155133,37.282,-1830.3414690331,-1840.55292299,-1851.221831008,-1704.1111310841
O=C1CC2NCC(=O)C12,4.2376,69.75,-0.2323,-0.0498,0.1825,1023.0638,0.124732,28.536,-1637.0235163851,-1646.53969037,-1655.429610373,-1527.720233711
OC12CC(C=C1)C2C=O,2.7935,72.38,-0.2289,-0.0205,0.2084,985.656,0.134824,30.588,-1715.5857606581,-1725.7601915841,-1735.243107592,-1599.6898684301
NC(=O)C1C2OC(=N)C12,3.3267,67.23,-0.2495,-0.009,0.2406,1048.8959,0.112895,29.534,-1511.865591317,-1520.2999397861,-1528.596863784,-1409.1141301121
CC12CC(C1C#C)C2=O,2.5384,79.75,-0.2397,0.0062,0.2459,1114.8349,0.134136,32.294,-1749.3714727271,-1759.1618681451,-1768.644784153,-1634.0999519541
C#CC(CN)(C#N)C#N,5.2186,72.14,-0.2716,-0.0123,0.2592,1106.4282,0.09866,33.938,-1478.562433669,-1484.8726641731,-1492.576592166,-1383.8336750291
C1C2C1C1OC3CC2C13,1.7794,76.26,-0.2401,0.0683,0.3085,868.0185,0.162955,26.818,-1887.6048028281,-1900.686482951,-1911.355390969,-1757.174547142
CC(C#N)C1(O)CC1C,4.841,79.15,-0.2726,0.035,0.3076,1218.8021,0.168602,37.345,-1929.53369919,-1940.9581280441,-1952.220032067,-1795.114368791
CC12CC1(O)C(=O)C=C2,2.9406,74.8,-0.2444,-0.0603,0.1841,1011.4099,0.135064,31.884,-1748.5067653251,-1758.435212723,-1767.918128731,-1632.6610738171
C1C2CCC=CC=CC12,0.5326,90.99,-0.2122,-0.0105,0.2018,1085.1925,0.185849,31.754,-2085.113888087,-2098.9259886861,-2110.780888714,-1942.683777794
c1c([nH]c(=O)o1)CC=O,4.3415,65.08,-0.2267,-0.0492,0.1775,1307.8861,0.100231,28.561,-1487.1348341181,-1494.4622567111,-1502.1661847041,-1392.175152166
CC1=CC(O)C(=O)NC1,4.4407,75.01,-0.2417,0.0096,0.2513,1225.2988,0.148337,32.503,-1781.2564600351,-1791.8406543381,-1801.9165663511,-1659.071672609
CC#CC12CC(C1)C2O,1.4246,87.38,-0.2326,0.0476,0.2802,1436.5361,0.158391,33.696,-1867.422230861,-1878.5724382821,-1889.240718791,-1740.5148107011
CCC(=O)CCCC#C,2.7847,85.88,-0.2456,-0.0107,0.2349,2202.6739,0.178416,38.599,-2036.924961941,-2048.582824143,-2060.437724171,-1898.42180297
c1c(cn[nH]1)N2CC2,2.5956,67.5,-0.2024,0.0249,0.2273,931.0679,0.121615,25.021,-1465.485146109,-1474.61477455,-1482.912326057,-1364.5396558061
CC1=CC(C)(C)C(O)C1,1.6593,87.96,-0.2346,0.0241,0.2587,1255.7471,0.204058,38.918,-2180.2568026671,-2194.3845402931,-2207.424804822,-2025.6492527201
C1C2C3C4C5OC13C5N24,1.0338,70.03,-0.2279,0.0339,0.2618,734.9455,0.126738,23.622,-1571.215392537,-1582.1622870421,-1591.052207045,-1460.00008994
CCc1[nH]cc(n1)O,2.8274,67.78,-0.1923,0.0358,0.228,1053.838,0.131787,28.911,-1570.988234279,-1580.285407623,-1589.175955135,-1464.312331788
CCCC1COC(=N)O1,4.1888,76.87,-0.2516,0.0578,0.3094,1487.8376,0.17141,33.035,-1895.6124451771,-1907.661872995,-1918.923149509,-1761.00360706
CCC#CC1NC1C=O,3.0786,84.18,-0.2419,-0.028,0.2139,1784.1386,0.145483,34.181,-1773.7539624311,-1783.5405927951,-1793.616504808,-1654.6100836191
C(C=O)C(CO)CO,4.0641,64.7,-0.2523,-0.0273,0.225,1136.7487,0.151273,32.969,-1659.4670032791,-1669.5309926211,-1679.607532143,-1540.44046865
COC1C2NC2C1C,2.117,71.74,-0.2248,0.0769,0.3017,953.5451,0.165087,30.587,-1738.4038704251,-1750.114443383,-1760.78397891,-1611.708548307
CCC1CC(C)=CC1O,2.0091,88.23,-0.2404,0.0167,0.2571,1444.4354,0.205324,37.691,-2179.8796697581,-2194.0632556851,-2207.104147723,-2025.6097196531
CCC1(CO)C2CCN12,2.6209,81.42,-0.2354,0.0789,0.3143,1191.96,0.194793,35.293,-2020.799863168,-2034.629534019,-2047.076802543,-1872.255932688
CN1C(CO)C1CC#N,4.2712,76.52,-0.237,0.0274,0.2644,1430.3221,0.157871,35.269,-1793.9032764211,-1804.506923503,-1815.175831521,-1666.446785886
CCCC(COC)C#C,1.3447,89.41,-0.2526,0.0553,0.3079,1901.8066,0.202219,40.337,-2139.704033542,-2152.9250206631,-2165.965912701,-1987.2664097171
CC1N2C(=N)CC12C#N,4.5254,77.07,-0.2649,-0.0259,0.239,1113.9751,0.124009,30.735,-1611.522178134,-1620.565837842,-1629.455130336,-1502.259683545
CN=C1C=NOC(N)=N1,3.3097,76.49,-0.2332,-0.0462,0.187,1179.1663,0.112526,30.455,-1461.044264916,-1469.07387008,-1477.370794078,-1358.369987318
CC(C)(O)C1CCC=C1,1.4502,87.22,-0.2417,0.0162,0.258,1276.182,0.205066,37.716,-2177.413559388,-2191.784770506,-2204.825035035,-2022.774633991
CCC1OC11CC2OC12,0.6525,75.96,-0.252,0.075,0.327,1349.8566,0.157467,32.193,-1823.9446422871,-1835.475120162,-1846.14402818,-1695.474097208
Cn1c(nnc1O)O,3.4588,55.05,-0.2159,0.0546,0.2706,830.6612,0.096215,26.69,-1265.284674749,-1272.101305016,-1279.212864513,-1177.732736542
CC(=O)NC1COC1=O,3.6722,67.33,-0.2664,-0.0056,0.2607,1391.6219,0.123252,31.135,-1609.1602342581,-1617.684944023,-1626.574236517,-1501.518595416
CCOC1CC1C(C)=O,2.6756,81.05,-0.239,-0.0065,0.2325,1482.9715,0.17919,36.803,-1988.8132194021,-2000.9228880841,-2012.777160603,-1848.9784863331
CC12CN1C1C(CO)C21,1.8335,79.28,-0.2164,0.0685,0.2849,1283.9834,0.169993,33.944,-1861.790337586,-1874.056883518,-1885.318787541,-1726.4987696771
CC(C)(C)C(CO)C#N,3.3991,81.91,-0.2793,0.0288,0.3081,1327.2377,0.191612,40.184,-2065.2915062861,-2077.9979360271,-2090.44583206,-1918.0007112791
CC1OC1C1=NNC=C1,3.437,75.57,-0.2376,0.0121,0.2497,1203.3785,0.137377,29.69,-1690.610274949,-1700.740152736,-1710.223068744,-1574.861847336
O=CN1C(CC1=O)C#C,5.4995,71.04,-0.2625,-0.0424,0.2201,1163.2039,0.098842,29.933,-1500.6789883741,-1507.807490614,-1515.511418607,-1405.4789704751
CCC(O)(COC)C#N,4.509,76.4,-0.2827,0.0293,0.312,1413.0382,0.167996,37.842,-1878.2210332421,-1889.260799079,-1900.522075593,-1744.277982174
CC12CC1C1C(O)C21C,1.3168,82.63,-0.1969,0.0768,0.2737,1100.1975,0.180931,35.904,-1993.3174790041,-2006.2636171831,-2018.117889702,-1851.3799632761
CC1C2C=CC(CO)C12,1.4041,83.34,-0.2225,0.0218,0.2443,1200.46,0.183351,34.054,-2031.6130982561,-2044.7820021301,-2056.636902158,-1889.7741014411
CC12CC3C1OC3(C)C2,1.5165,81.85,-0.2321,0.0922,0.3243,1048.2618,0.182844,32.637,-2023.944938276,-2037.6428322371,-2049.497732265,-1881.1929158661
N#CCC1CC=CCO1,4.7462,77.76,-0.258,0.0096,0.2676,1322.3779,0.148673,30.82,-1815.708586662,-1826.5161741691,-1836.592086182,-1693.765390201
NC1=NC(=[NH2+])[N-]C=C1O,1.5807,73.71,-0.1917,-0.004,0.1877,1114.0035,0.115034,31.561,-1513.192772852,-1521.455811364,-1529.752735362,-1409.54209125
C1OC11CNC11COC1,2.0376,71.31,-0.2376,0.0608,0.2984,1053.3752,0.147522,30.044,-1701.3205985611,-1712.323968876,-1722.399880889,-1578.847784504
CCOc1c[nH]cc1N,1.4748,79.26,-0.177,0.0551,0.2321,1366.482,0.159489,35.188,-1825.444388797,-1836.2927643891,-1846.961672407,-1697.5310717101
CC12CC1(C)C(O)C2,1.6654,75.41,-0.2407,0.0732,0.3139,946.9565,0.175768,33.234,-1876.32093599,-1888.6715681281,-1899.93409966,-1743.1516035191
C#Cc1cc(=O)nc[nH]1,7.4067,77.45,-0.2372,-0.0622,0.1749,1158.1156,0.090329,27.797,-1453.2330328841,-1460.126846758,-1467.237778746,-1363.644827972
CC(C)n1cc(cn1)N,2.5166,83.06,-0.1897,0.0337,0.2235,1361.7656,0.171741,35.146,-1892.7635543171,-1904.5481733371,-1915.81007736,-1758.300925797
C1CC2(CC2)C=C1C#N,4.8847,88.6,-0.2415,-0.0374,0.204,1319.5474,0.149073,30.762,-1868.012089321,-1878.938903538,-1889.014188042,-1746.109053436
Cc1nc(c(o1)N)OC,1.5583,73.74,-0.1981,0.0128,0.2109,1262.6527,0.134991,33.217,-1655.731442202,-1664.874248332,-1674.35716434,-1540.8546245901
OC1=CC(=N)N=CN1,6.6739,65.66,-0.2089,-0.017,0.1919,864.6586,0.097637,25.573,-1322.778931856,-1330.076861526,-1337.188421023,-1234.517908479
CC12CC3C(C1)C23C#C,0.7801,88.28,-0.2215,0.0375,0.259,1065.0153,0.158665,32.735,-1920.725355357,-1932.4930316341,-1943.161939652,-1791.949840904
Cc1c(ncn1C)NC,3.2008,84.78,-0.1686,0.0409,0.2095,1326.7577,0.171347,35.214,-1901.843609547,-1913.359027206,-1924.62030372,-1767.368430847
C(c1[nH]c(=O)[nH]n1)O,4.3077,56.08,-0.2208,0.01,0.2307,962.0047,0.097019,26.2,-1274.940783241,-1281.882287799,-1288.993847296,-1187.1403514701
C1CN1C2(COC2)C=O,0.5716,72.6,-0.2285,-0.0367,0.1918,1105.8183,0.146443,31.125,-1711.8357668741,-1722.494634748,-1732.570546761,-1589.785893883
C1CC2C3CC=CC23C1,0.2523,87.27,-0.2138,0.0248,0.2385,1095.2458,0.186287,30.096,-2102.046590943,-2116.2358244511,-2128.090724479,-1959.1772243501
CN=C(C#C)N(C)C=O,3.3429,83.37,-0.2475,-0.0442,0.2033,1333.8445,0.13314,35.04,-1684.252353761,-1693.049402432,-1702.53231844,-1569.89574111
ON=C1C2CC3CC1N23,1.5279,75.77,-0.2288,-0.0045,0.2242,1038.0076,0.137585,28.258,-1624.6408812881,-1635.2922190541,-1644.775135062,-1507.917932198
CCCCc1cnc[nH]1,3.8589,85.74,-0.2134,0.0351,0.2485,1845.9617,0.184156,33.914,-2022.7840466261,-2035.5707975191,-2047.425697547,-1882.1002938801
N=C1NCC(=O)C11CO1,4.2547,68.31,-0.2423,-0.0536,0.1887,1005.8211,0.11257,29.167,-1514.280245949,-1522.624233122,-1530.92115712,-1411.589025608
CN(C)c1c(cn[nH]1)N,2.6542,79.93,-0.1772,0.0426,0.2198,1192.4868,0.160862,34.477,-1764.414745984,-1775.425646407,-1786.094554425,-1635.651781711
OC1CC1C1COC1=O,4.2065,67.37,-0.238,-0.0066,0.2315,1090.6483,0.136404,30.004,-1687.3240103161,-1697.4645557561,-1706.9474717641,-1571.4883589521
CC12CC1NC(=N2)C#N,5.0834,77.47,-0.2438,-0.0463,0.1975,1170.7651,0.124818,30.528,-1635.282806419,-1644.47518576,-1653.365105763,-1525.693379641
C1NC11CC2(CO2)C=C1,1.8311,80.66,-0.2273,-0.0023,0.225,1188.1233,0.148353,30.123,-1777.6790312261,-1788.8888520021,-1798.964136506,-1655.214374786
CC1COC1(C)C1CO1,3.0894,77.83,-0.2424,0.0789,0.3213,1203.6945,0.180593,35.084,-1964.6045496911,-1977.335452283,-1989.189724802,-1823.330938485
CC1CC1(CCO)C#N,3.4629,80.46,-0.2673,0.0334,0.3007,1434.9223,0.169535,36.552,-1928.1544344081,-1939.5374476681,-1950.799351691,-1794.2013431961
CC12CC1COC2=N,2.9864,69.37,-0.2515,0.0296,0.2811,832.8194,0.143603,27.776,-1661.406633598,-1671.9914554101,-1681.474998927,-1547.1974855621
CC12CC(=O)N1C2C#C,4.0128,75.93,-0.2469,-0.0171,0.2298,1064.3668,0.121818,32.017,-1645.512458137,-1654.4117907751,-1663.301083269,-1536.660981943
OCC(COC=O)C#N,4.7639,66.62,-0.2918,-0.008,0.2838,1524.3702,0.122188,32.81,-1588.3175228231,-1596.392936144,-1605.282856147,-1481.0498793451
CNC12CC1(O)CC2=O,4.3649,73.85,-0.2158,-0.0072,0.2086,1140.8124,0.14547,34.25,-1730.093768738,-1740.2744747541,-1750.349759258,-1608.45616916
CC1(CCC1)OCC#C,0.9644,83.49,-0.2516,0.0355,0.287,1283.8295,0.180003,36.69,-2004.740025331,-2017.3322484341,-2029.187148462,-1863.9690488341
C#CCn1cc[nH]c1=O,3.4481,72.46,-0.1966,0.0327,0.2293,1178.4058,0.112768,30.553,-1574.825451814,-1582.947300801,-1591.244224799,-1472.843316643
CC1OC2(CC12C)C#C,2.1158,84.37,-0.2239,0.0203,0.2442,1188.9268,0.156084,35.475,-1873.2248065841,-1884.258297331,-1894.927205349,-1745.041033118
CC1CC2(C)CC1C2=O,2.8537,82.19,-0.2276,0.0001,0.2277,1105.11,0.1827,33.916,-2051.6456955721,-2064.8466024051,-2076.701502433,-1909.6560965971
N#CC1C2CC1C2=O,1.3804,63.13,-0.2672,-0.0152,0.252,878.1395,0.096375,23.949,-1384.670772035,-1392.217822778,-1399.329382275,-1296.8728503
CCCOCC1CCC1,0.7649,91.37,-0.248,0.0913,0.3393,2268.8744,0.228062,38.117,-2282.1423014521,-2297.653068914,-2311.879952962,-2116.172446042
CC1=CC(NC1)C#N,3.714,71.41,-0.238,0.0001,0.2381,1008.0386,0.13158,28.226,-1601.382887712,-1610.73402683,-1619.624574342,-1494.5093198861
NC(=O)C(OC=N)C=O,1.7889,65.55,-0.2577,-0.0472,0.2104,1273.0802,0.110067,32.566,-1482.2741494041,-1489.673108023,-1497.970032021,-1380.738173132
CC#CCC#CCC=O,2.8786,86.72,-0.2456,-0.0282,0.2174,2388.9844,0.131521,35.389,-1760.0648535961,-1768.2764363701,-1777.759352378,-1650.5130773581
CCC1(CO1)C1(C)CN1,2.4597,81.2,-0.2446,0.0767,0.3213,1248.3645,0.192533,37.092,-2024.430002733,-2037.7971994511,-2050.245095484,-1876.662928395
CC#CCC1CC(C)O1,1.3644,88.7,-0.2337,0.0591,0.2928,1863.925,0.180146,36.486,-2019.3132943471,-2031.4079028131,-2043.262802841,-1880.5497191411
C1OC2C3NC4C3NC124,1.6444,70.64,-0.2251,0.0449,0.27,825.4705,0.139883,25.351,-1610.9360847281,-1622.3611410911,-1631.844057099,-1493.192178495
CNC(=O)C1CC(O)C1,5.2354,77.33,-0.2361,0.0192,0.2553,1353.5071,0.171267,34.42,-1891.0561023281,-1902.935475207,-1914.19737923,-1756.550803196
OC12CC(C1)C1CC21,1.3025,70.27,-0.2449,0.0769,0.3218,776.3251,0.15613,27.058,-1737.4117786961,-1749.484424347,-1759.560963869,-1615.954274201
CN(CC1CN1)C(C)=O,2.8891,81.02,-0.2386,0.0295,0.2681,1507.0523,0.18178,36.139,-1939.176002484,-1951.403015349,-1963.257287868,-1799.079598162
CC1OC1C1CC1C#C,2.2072,83.33,-0.2453,0.0434,0.2887,1410.1342,0.156815,34.78,-1872.257187706,-1883.265578093,-1893.933858602,-1744.799442153
CCC1OC(=O)C=C1N,6.7471,76.54,-0.2321,-0.0096,0.2226,1255.2032,0.147853,33.298,-1791.6247912421,-1802.046460714,-1812.122372727,-1669.570525688
CC(O)C(C=O)C(C)O,0.7724,75.4,-0.2473,-0.0313,0.216,1349.5646,0.177935,39.898,-1939.4019057241,-1950.9926244631,-1962.8475244911,-1799.908537551
CC#CC(=NO)COC,2.0043,84.94,-0.2286,-0.0214,0.2073,1792.2536,0.143321,36.676,-1698.531321056,-1707.6000811241,-1717.675993137,-1579.389324771
N=C1N=NON=C1C#N,3.1578,66.21,-0.2975,-0.1254,0.1721,999.9334,0.052252,25.832,-1041.133439877,-1045.383558334,-1050.714874798,-971.171833958
COCC(=O)C1CO1,2.7928,61.69,-0.2415,-0.0319,0.2097,1096.4549,0.127793,29.378,-1516.1703030571,-1525.011277358,-1533.90182487,-1410.189053029
ON=C1CC(C1)C1CO1,2.1284,76.52,-0.2412,0.0093,0.2504,1458.5151,0.146254,32.134,-1700.30466149,-1710.85308778,-1720.928372284,-1578.539050076
OCC(O)C(CO)CO,3.0913,70.93,-0.2438,0.0548,0.2987,1468.0657,0.1803,39.583,-1868.5247641741,-1880.297460523,-1892.152360551,-1727.8949772021
O=C1C=CC2CC12C#N,6.2068,72.73,-0.2653,-0.0772,0.1882,985.0071,0.102081,27.206,-1569.662935271,-1577.6197493911,-1585.323677384,-1473.395524563
CCC12CC(N1)C2=NO,1.9542,80.46,-0.2389,0.0252,0.2641,1219.8552,0.15844,33.585,-1739.097895379,-1750.3955674151,-1761.0644754331,-1610.3543838851
CC1CC2C=CC1C=C2,0.3156,85.3,-0.2266,0.0114,0.238,982.9674,0.185948,31.137,-2101.4015116911,-2115.5104240471,-2127.365324075,-1958.495749576
CCC1OC2(CC2)C1O,0.5111,79.19,-0.2312,0.0657,0.2969,1306.7829,0.180797,35.794,-1968.0621242811,-1980.7434536621,-1992.59835369,-1826.971118194
N=C1OCC2=C1C=NO2,2.2127,66.78,-0.2599,-0.0354,0.2245,982.2594,0.091798,24.246,-1385.1947420501,-1392.7681481711,-1399.879080159,-1294.561734653
c1c(n2c(n1)[nH]nn2)N,0.8252,65.87,-0.2239,-0.0336,0.1903,940.0592,0.092706,25.66,-1276.786914719,-1284.089236952,-1291.199541431,-1185.574089006
CC12CCC1(CO2)C=O,1.1703,76.12,-0.249,-0.0365,0.2126,1060.7328,0.157535,32.577,-1852.347582154,-1863.7607158461,-1874.428996355,-1723.8808021291
Cc1c(c(no1)N)OC,2.9276,72.31,-0.2299,0.0092,0.2391,1163.1559,0.135071,33.177,-1630.8676530951,-1640.154158786,-1649.6370747941,-1515.5321264041
OC1CC1C1CCC1O,2.0578,78.72,-0.2454,0.0722,0.3176,1314.7412,0.182036,35.42,-1963.715996947,-1976.5491835061,-1988.404083534,-1822.4116378001
O=C1CC2CC2N=CO1,2.6577,69.51,-0.2586,-0.025,0.2336,957.7154,0.125878,27.87,-1637.96791743,-1647.6579114081,-1656.547831411,-1528.1588625021
CC12OC(=N)C3CC1C23,3.2078,76.65,-0.2419,0.0272,0.2692,988.2327,0.149301,29.307,-1796.523126496,-1807.998383579,-1818.074295592,-1673.272828788
NC1(CNCC=C1)C#N,4.2272,77.86,-0.2331,-0.0092,0.2239,1084.4918,0.150018,32.431,-1755.704293555,-1766.3983019331,-1776.474213946,-1633.087779937
c1c(n[nH]n1)C=O,2.9175,50.39,-0.2632,-0.0653,0.198,666.0163,0.069124,18.637,-1032.059659737,-1037.544088397,-1042.877287388,-965.437656716
CCC(NC=[NH2+])C([O-])=O,2.7748,71.59,-0.2402,0.0172,0.2574,1306.5843,0.160321,33.665,-1791.526272329,-1802.6771072591,-1813.346015277,-1663.008036566
C1OC2C3COCC1C23,2.3755,73.37,-0.2223,0.0782,0.3005,903.7171,0.163008,27.552,-1852.7240875541,-1865.3997693541,-1876.068677372,-1722.61260644
c1c(nco1)NC=N,1.7626,62.35,-0.2107,0.0033,0.214,928.6223,0.098141,24.255,-1322.852350409,-1330.263231699,-1337.374163687,-1234.69925858
O=C1COCC2(CN2)C1,2.8248,72.18,-0.2377,-0.0247,0.213,1128.3845,0.148519,30.315,-1742.8246713301,-1753.87510482,-1763.951016833,-1620.193725005
CC1(CN1)C1=COC=N1,0.8431,73.6,-0.2316,0.0057,0.2372,1151.0542,0.137319,29.557,-1693.630475766,-1703.814946836,-1713.297862844,-1577.701325561
CCC1NC1(C)C(C)O,0.927,86.16,-0.2388,0.0684,0.3072,1563.4762,0.21505,41.18,-2167.2930942361,-2181.6040644901,-2195.237952533,-2007.039845816
O=CC12C3C1C1CC3C21,3.225,77.73,-0.2398,-0.0222,0.2176,1019.1872,0.136831,26.963,-1749.23153822,-1760.0824238481,-1769.565339856,-1633.0331866541
CCC1OCCC1C,1.3298,77.81,-0.2425,0.0794,0.3218,1100.3637,0.200827,33.04,-2025.5024156141,-2039.421820252,-2051.870343794,-1879.9924911491
OCC1(C#N)C2COC12,4.5167,69.43,-0.2647,0.0152,0.2799,1089.3274,0.123921,30.473,-1595.211336697,-1604.210443266,-1613.09973576,-1486.4527318351
CC1CC2(C1)C1COC21,1.663,82.79,-0.2265,0.0782,0.3046,1245.6282,0.182613,32.489,-2002.5337036871,-2015.9868691381,-2027.841769166,-1860.655173805
CC(O)C#CCNC=O,2.5389,80.07,-0.2521,0.0197,0.2718,2181.2659,0.145266,36.13,-1744.8352101661,-1754.137403582,-1764.213315595,-1626.0345787771
CN=C1C(=O)CC=CN1,4.8571,81.58,-0.2145,-0.0557,0.1588,1185.4684,0.135871,31.595,-1707.004575083,-1716.6613110841,-1726.144227092,-1592.299067428
OC12C3C1N1CC2(O)C31,2.1165,66.65,-0.2127,0.0567,0.2694,855.1073,0.124412,28.679,-1555.698977494,-1565.567811537,-1574.45773154,-1445.249235877
CC1(COC(=O)N1)C,5.0856,64.08,-0.2598,0.0538,0.3136,915.372,0.142554,29.523,-1640.3185661441,-1650.526255047,-1660.009798564,-1526.287003155
CC1=CC(C)(CC1)C#N,4.2906,86.07,-0.2519,0.0034,0.2553,1256.0796,0.170615,34.868,-2005.629833093,-2017.5619167281,-2028.823820751,-1870.9124359191
C(=N)N(C=N)C(=N)C#N,3.0763,75.06,-0.2671,-0.0727,0.1944,1160.6603,0.101477,30.285,-1408.899522034,-1415.887462258,-1423.590762742,-1313.123450873
CN1C=CN(C=O)C1=N,3.0303,76.0,-0.1968,-0.027,0.1697,1174.9723,0.12469,30.605,-1607.560086308,-1616.365292596,-1625.25458509,-1499.066917753
CC1NC11CC(O)C1,2.1033,72.14,-0.2375,0.0743,0.3118,1121.5121,0.164761,31.719,-1752.80206443,-1764.4442389071,-1775.113774434,-1626.222203968
OC1C2C3C1C=CC23O,1.8738,72.05,-0.2207,0.011,0.2317,993.9299,0.136089,30.31,-1707.0817586901,-1717.5793567511,-1727.062272759,-1590.5125493051
CN1C(=O)C2(C)CC12C,3.6916,80.83,-0.2269,0.0188,0.2457,1137.8965,0.168997,35.601,-1932.33866442,-1943.992761568,-1955.254665591,-1797.516473243
OC1=CNC=NC1=N,4.784,65.47,-0.2031,-0.014,0.1891,798.7985,0.099037,24.341,-1330.4100688051,-1338.054383443,-1345.16594294,-1241.719829272
CCC1(C)CCC=C1,0.1472,83.02,-0.2347,0.0278,0.2625,1034.0367,0.200582,33.57,-2079.806416965,-2093.8896014521,-2106.338124994,-1933.817075624
CC(C=O)C1=NOC=C1,1.9764,70.92,-0.2594,-0.0407,0.2187,1238.5372,0.123196,29.739,-1629.307038212,-1638.233981246,-1647.123901249,-1521.128879175
CCc1ncc(o1)OC,2.6203,76.11,-0.2134,0.0158,0.2292,1367.5083,0.14706,32.191,-1769.468075961,-1779.6889425531,-1789.764854566,-1648.5194812651
CC(O)C1OCC1C=O,0.9578,71.9,-0.2452,-0.0213,0.2239,1122.6234,0.156819,34.278,-1800.8422709431,-1811.746494836,-1822.4154028541,-1672.765801516
CCN(C)C1COC1=N,1.857,80.43,-0.2164,0.0228,0.2392,1374.5861,0.181997,35.43,-1927.1585776251,-1939.684912283,-1951.539812311,-1786.0525113221
CC1CC23CC4N2CC134,2.1371,83.5,-0.1998,0.0539,0.2538,982.4607,0.171055,30.87,-1869.6291800141,-1882.7478831681,-1894.009159682,-1733.2382163371
O=CN1C2CC1C2C#C,3.9764,76.78,-0.2347,0.0161,0.2508,1028.8254,0.123216,29.853,-1618.887251267,-1628.187562156,-1637.077482159,-1509.720765555
O=CC1C2C3OC2C13,1.242,62.24,-0.2505,-0.0314,0.219,897.2486,0.106361,23.604,-1400.714294638,-1409.2546921281,-1416.95924763,-1306.309330642
CC12CN1C=NC2C#C,1.9976,77.8,-0.2494,-0.0057,0.2437,1034.9791,0.135465,31.354,-1707.652164371,-1717.646500214,-1727.129416222,-1591.794550192
O=C1CC2NC11CNC21,4.3001,73.3,-0.2321,-0.0116,0.2205,890.7401,0.137809,27.947,-1614.049784386,-1624.92828041,-1634.411196418,-1496.87251878
CC1(O)CC1C(N)C#N,1.6265,76.04,-0.2599,0.0229,0.2828,1274.5591,0.157867,36.725,-1807.2039571851,-1817.8741202211,-1828.543028239,-1679.092974763
CC1=C(C#C)C2NC2C1,1.6393,88.5,-0.2157,-0.0162,0.1995,1166.5327,0.147294,32.582,-1829.2339156481,-1839.9517693681,-1850.027681381,-1707.1545497341
CC1(CN=C(N)O1)C#C,1.3811,75.52,-0.2251,0.0271,0.2522,1144.6439,0.135009,33.832,-1685.69625197,-1695.176657942,-1704.65957395,-1570.577843393
CC12CCC=C1CC2O,1.4249,85.01,-0.2219,0.0188,0.2408,1121.6455,0.182759,34.281,-2029.8102648991,-2043.0594899251,-2054.914389953,-1887.6355507691
CC(C=O)(C#N)C(N)=O,2.8057,66.71,-0.2706,-0.0536,0.217,1076.7711,0.109886,33.852,-1547.5903061961,-1554.824857457,-1563.121781455,-1446.2024220481
O=C1CNC2CC12C#C,2.7666,76.5,-0.2166,-0.0204,0.1962,1052.0166,0.124335,30.684,-1654.491484418,-1663.747869677,-1672.63778968,-1545.267895387
OC1CNC11CCC1=O,1.5078,73.04,-0.2244,-0.0259,0.1985,1081.2668,0.147485,31.792,-1736.986955103,-1747.6847285351,-1757.760640548,-1614.802795186
NC(=O)CC1CC(=N)O1,1.3937,71.03,-0.2485,0.0136,0.262,1407.359,0.136048,32.085,-1663.0092915841,-1672.615199356,-1682.098115364,-1547.948613835
CC12OCC1(O)CC=C2,2.4261,75.61,-0.2383,0.0124,0.2507,975.313,0.158315,32.962,-1859.253946208,-1870.826467186,-1881.495375204,-1730.186012561
C1c2c(non2)N=CO1,4.3929,61.9,-0.2674,-0.06,0.2075,919.5389,0.080056,22.741,-1253.594809588,-1260.399517184,-1266.917453167,-1169.553784236
CCC12CC(O)C1N2,2.6167,71.61,-0.2448,0.0696,0.3144,1068.7951,0.165474,31.138,-1752.3672006931,-1764.0645959621,-1774.734131489,-1625.7396495471
CCC1(C)OCC1(C)C,1.6341,88.21,-0.2383,0.0756,0.3139,1280.7399,0.226488,40.991,-2288.9156335981,-2304.4050657541,-2318.631949802,-2121.436619043
CCOC1(C)CC1OC,1.4122,83.51,-0.2315,0.0859,0.3174,1428.3027,0.201972,39.431,-2092.7513001261,-2106.2929443461,-2119.333208875,-1939.3793154001
[NH3+][C-]1C=CC2=C1N=NO2,10.7867,74.48,-0.1734,-0.0194,0.154,1010.6322,0.10295,27.194,-1398.174765715,-1405.9533672791,-1413.6566677631,-1301.9839111051
C1CC=C(C1)CN2CC2,1.0288,89.89,-0.2266,0.0286,0.2552,1527.8167,0.19554,33.171,-2091.290459174,-2105.3159128331,-2117.763808866,-1943.475694152
c1c([nH]nc1N)CCO,2.6726,75.72,-0.1983,0.0335,0.2318,1606.5269,0.149087,33.719,-1713.139730576,-1723.287806124,-1733.363090628,-1591.650223122
C1CCNC(=O)NC1,3.902,67.9,-0.2321,0.0628,0.2949,924.0904,0.157966,28.546,-1695.174775415,-1706.493155248,-1716.56969477,-1574.311521943
CC(C)C(O)CCC#N,4.1234,83.62,-0.2812,0.0403,0.3215,1818.8844,0.191953,39.325,-2068.493684713,-2081.180034166,-2093.62730269,-1921.846086431
CCOC(C)CC1CO1,2.7627,83.06,-0.2496,0.0806,0.3302,1726.2689,0.20289,38.244,-2097.9621348621,-2111.6073180671,-2124.648210105,-1945.1737335061
C1OC2C3C4COC3C124,0.5775,72.18,-0.2397,0.0578,0.2975,919.8729,0.137523,26.008,-1651.8804194691,-1663.1266357671,-1672.609551775,-1534.7037813721
COCC(C)CCC#C,1.0637,89.83,-0.2544,0.0576,0.312,2141.7532,0.202214,40.337,-2140.1225820451,-2153.3799646881,-2166.420856726,-1987.6793106391
CCCN1CC1COC,1.9222,87.68,-0.2172,0.0799,0.2971,1703.7952,0.215533,38.669,-2150.359136362,-2164.8363965011,-2178.470284544,-1990.554556877
CC1OC1(C=O)C(N)=O,2.6672,67.53,-0.2563,-0.058,0.1983,1146.9143,0.121694,33.128,-1589.9910893261,-1598.456185736,-1607.346105739,-1481.403166912
Cc1c[nH]c(c1C#N)N,5.8424,79.79,-0.2003,0.0101,0.2104,1158.1983,0.125787,32.46,-1669.386665551,-1678.052564841,-1686.942484844,-1560.479341056
C1C2OC1C13CN(C1)C23,1.8997,75.49,-0.2187,0.0573,0.2761,890.7637,0.151011,26.101,-1690.4690854241,-1702.77077186,-1712.846683873,-1566.322077355
CCOC1C2CC=CC12,0.8016,83.75,-0.2167,0.025,0.2417,1249.8194,0.182798,33.012,-2032.009683944,-2045.2256509931,-2057.080551021,-1890.631278735
OCC12CN1C1(CC1)C2,1.6013,79.86,-0.2347,0.0632,0.2979,1291.5689,0.170565,33.456,-1884.166053508,-1896.5254707721,-1907.787374795,-1748.838090077
CC(=O)c1conc1N,2.326,69.76,-0.2342,-0.0534,0.1808,1131.3733,0.112324,30.555,-1529.3599147281,-1537.462938445,-1545.759862443,-1426.804236331
CCN1CC(C)C1C=O,2.7856,84.08,-0.2238,-0.0277,0.196,1439.2173,0.1919,36.577,-2045.5808210871,-2058.7133294391,-2071.161225472,-1898.579935238
CC(C)(CO)C#C,1.2828,65.86,-0.2602,0.0525,0.3127,820.2194,0.145036,32.249,-1592.523088141,-1602.067500031,-1611.551671057,-1481.825480469
c1cnc(cc1N)C#N,7.3199,79.91,-0.2476,-0.0519,0.1956,1184.1799,0.103854,28.259,-1552.13096132,-1559.936545771,-1567.640473764,-1455.581799071
OC1CN2C1=NCC2=O,3.1327,68.01,-0.2451,-0.0199,0.2252,1092.6024,0.113369,28.176,-1517.692012382,-1526.157108792,-1534.45403279,-1414.914195799
CC1=CCC2OC12CO,1.803,76.62,-0.2362,0.0094,0.2455,1123.4806,0.158569,33.099,-1857.4718206481,-1868.894366975,-1879.563274993,-1728.816787923
C1C2CCCOCC12,1.2302,74.28,-0.2424,0.0858,0.3282,925.7591,0.180173,28.541,-1883.698559303,-1897.0688935661,-1908.331425098,-1749.5471752471
O=C1C2C3OC4C3C1C24,2.2349,67.36,-0.2426,-0.0117,0.2309,853.7079,0.1151,23.663,-1582.5714229101,-1592.3888012151,-1600.685725213,-1478.57435634
CC12CC=C3C4C1N4C23,2.1089,80.08,-0.2066,-0.0461,0.1605,869.3515,0.148112,28.519,-1769.3086886751,-1781.0845225691,-1791.159807073,-1645.7898171151
CCC(C)C(C#N)C#N,4.683,80.41,-0.3327,-0.0086,0.3241,1415.3659,0.157751,36.077,-1885.5566134521,-1896.0259736081,-1906.694254117,-1758.3040633421
CC1OC2C1C2(O)C#N,4.5179,70.42,-0.2608,0.0019,0.2627,1175.2369,0.12273,31.359,-1601.9175253801,-1610.9015717331,-1619.791491736,-1492.690798804
CC12CC(O)C3CC1C23,1.3917,81.24,-0.2453,0.0766,0.3218,1082.7534,0.183999,32.729,-2028.3017332631,-2041.9500540131,-2053.804954041,-1885.6921553961
COCC12CC1OCC2,1.4424,79.11,-0.2286,0.0835,0.3122,1418.5313,0.18258,33.333,-1971.1519785971,-1984.194125653,-1996.049025681,-1829.691369709
CC1C2CC(C2)OC1=O,4.2917,74.43,-0.2582,0.0098,0.268,1016.5001,0.161063,30.142,-1884.2400995701,-1896.3999689721,-1907.06887699,-1754.702161682
CC1(C)OC(C=O)C=C1,3.2247,78.45,-0.2356,-0.0328,0.2028,1265.462,0.156151,34.341,-1875.0753306251,-1886.1056838271,-1896.774591845,-1747.194644006
CC(=O)C1C2NC1C2=O,2.3,70.49,-0.2507,-0.0246,0.2261,1168.6476,0.122847,29.923,-1596.7299084771,-1605.778588257,-1614.66850826,-1488.2317198501
CNC1C(C)NC1C#N,4.9739,80.52,-0.2263,0.0216,0.248,1288.4405,0.171068,35.292,-1865.175121132,-1876.864986293,-1888.126890316,-1730.39371804
CC1C2NC(CO)=NC12,3.7943,75.72,-0.2173,0.0211,0.2384,1182.2898,0.159867,32.993,-1811.6090703651,-1822.950668031,-1833.619576049,-1682.888776704
O=CCC1CN1C=O,4.5791,63.49,-0.2589,-0.0398,0.2191,1040.6809,0.116823,27.739,-1471.9735891691,-1480.1782693441,-1488.475820851,-1372.6665248651
COCC(=O)OC(C)=N,2.4358,71.81,-0.2684,-0.0101,0.2583,1679.5408,0.143806,34.917,-1711.9267556791,-1721.374531183,-1731.450443196,-1591.869851272
OC12CC(C1)CC21CC1,1.4666,81.89,-0.2435,0.0746,0.3181,1014.0604,0.184165,32.542,-2025.6718430441,-2039.484571152,-2051.33947118,-1882.8407545
c1c2c([nH]n1)nc[nH]2,3.0211,60.96,-0.2197,-0.0013,0.2184,713.1172,0.089197,21.241,-1257.619024805,-1264.886206534,-1271.404770026,-1174.989894703
CN=C1C=NN(C)C=N1,4.0789,86.44,-0.2129,-0.0396,0.1733,1311.5616,0.136704,30.719,-1643.980081159,-1653.579086332,-1663.06200234,-1528.704795332
CC(O)(CCC#C)C#N,2.7644,78.63,-0.2707,0.0121,0.2828,1525.7902,0.144015,37.332,-1788.9064222541,-1798.421341221,-1808.497253234,-1668.302329999
CC12CC3CC1OC3O2,2.1184,72.83,-0.2519,0.0945,0.3464,885.5931,0.162474,27.946,-1862.252811719,-1875.0728205891,-1885.7417286071,-1731.8225560331
CC(C)(C)C1CC1C=O,3.3441,87.46,-0.2434,-0.0172,0.2261,1381.0714,0.202927,39.165,-2167.227205791,-2181.1108424161,-2194.151734454,-2013.8006277821
COc1cnccc1O,2.9405,75.06,-0.2258,-0.0041,0.2217,1135.162,0.12609,29.415,-1657.967256769,-1667.30396318,-1676.193883183,-1548.5667102
C1CCC2(C1)CCCC2,0.021,90.62,-0.2944,0.0685,0.3628,1250.4997,0.232893,34.267,-2364.6252219571,-2381.3583769511,-2395.585260999,-2196.9046164371
C1C2C3C4C5CC14C2N35,1.7127,77.86,-0.2177,0.0653,0.283,776.2667,0.151299,24.732,-1768.058690747,-1780.6791517551,-1790.754436259,-1643.7824158241
C(C(=O)N)C(=O)NC=O,2.5508,65.72,-0.2553,-0.0489,0.2064,1474.1874,0.111712,31.813,-1516.0975120131,-1523.66715308,-1531.964077078,-1414.810656814
CC1C2C3CN(C23)C1=O,3.8951,73.88,-0.2386,-0.0091,0.2295,943.9014,0.149167,28.88,-1788.944700303,-1800.3885819361,-1810.46386644,-1665.8876753671
COCC12NC1CC2C,2.5816,83.87,-0.2245,0.0711,0.2955,1392.1935,0.193269,35.698,-2017.831118089,-2031.306873864,-2043.754769897,-1870.123029597
CC1CC2C(O1)C2(C)C,1.3315,85.64,-0.2263,0.0839,0.3103,1270.9542,0.205159,36.563,-2165.868021297,-2180.3860695211,-2193.426961559,-2011.0998290461
COC(C)CC(C)C#N,5.1558,83.79,-0.2663,0.0412,0.3075,1626.6499,0.191582,39.018,-2062.4972087091,-2075.0674689971,-2087.51536503,-1916.2694139481
CN1C(=O)CN=C1N,3.9366,63.57,-0.2267,0.0069,0.2336,871.7356,0.120317,27.944,-1465.815215843,-1474.353103297,-1482.650654804,-1364.740458686
OC1CC11CN2CC12,2.5652,68.38,-0.2238,0.0727,0.2965,895.2591,0.14233,28.066,-1602.700656612,-1613.3099512751,-1622.793494792,-1488.5115888641
CC(OCC#N)C#C,4.6633,68.91,-0.2766,-0.0032,0.2734,1276.2434,0.115537,31.008,-1499.829341188,-1507.495618641,-1515.793170148,-1401.279052738
Cn1ccc(n1)OC=O,5.9442,70.7,-0.2451,-0.004,0.2411,1356.704,0.112721,28.856,-1538.5817869921,-1546.654690277,-1554.951614275,-1436.784766976
c1coc2c1C(=O)C=C2,2.5965,72.14,-0.2172,-0.0914,0.1258,973.5423,0.091298,24.71,-1508.6339199671,-1516.2217587951,-1523.332690783,-1418.5267651121
CC1C2C3C(C#C)C1N23,1.3529,80.3,-0.2497,0.036,0.2857,1035.5529,0.147862,30.857,-1793.103829955,-1804.1994440931,-1814.275356106,-1670.5933653581
CCCC1CCN=CO1,2.2943,83.84,-0.2441,0.0291,0.2732,1611.8904,0.195419,34.304,-2069.299406269,-2083.0374608061,-2095.485356839,-1921.3930249331
COC(C)C1C(O)C1O,2.9926,74.92,-0.228,0.0644,0.2923,1222.6885,0.180589,37.191,-1912.4397265211,-1924.828009199,-1936.682909227,-1771.2087859271
CCC12C3C4C(C13)N24,1.7155,70.43,-0.2113,0.0697,0.281,844.3827,0.141946,26.749,-1627.455886662,-1638.2515514981,-1647.735095015,-1513.4500515421
CCC(C)C(O)C(N)=O,3.8684,78.41,-0.2571,0.0185,0.2756,1394.4091,0.191959,40.138,-2029.4983929261,-2042.0761833221,-2054.5240793551,-1882.564023031
CC1C2CC2N1C(C)=O,3.9464,81.32,-0.2227,0.0359,0.2586,1197.0082,0.169658,34.192,-1925.747937393,-1937.6957087531,-1948.957612776,-1791.215655374
OCC(CO)C(O)C#C,1.8939,73.39,-0.2479,0.0241,0.2721,1382.7253,0.156206,38.233,-1775.7356358531,-1785.971562661,-1796.640470679,-1648.375154195
C1OC23C4CC2OC13C4,1.3646,70.47,-0.2369,0.0379,0.2748,836.9254,0.137428,26.429,-1664.1915185401,-1675.3862791001,-1684.869195108,-1546.9722098311
CC1CC(C#N)C1=NO,4.0671,76.83,-0.2637,-0.0181,0.2456,1218.3194,0.134642,33.068,-1666.650098802,-1676.0018654291,-1685.4847814371,-1551.841052162
CCCN=C(C(=O)N)N,1.9225,79.88,-0.2327,-0.0191,0.2136,1709.6505,0.170189,38.12,-1861.769629789,-1872.8878342511,-1884.149738274,-1727.685389196
CC1=C(N)C(=N)OC=N1,1.1056,78.96,-0.1986,-0.0347,0.1639,1080.6732,0.125359,31.123,-1606.51089126,-1615.560198549,-1624.450118552,-1496.965390112
CCC1N2CCC12CO,2.0097,81.95,-0.2301,0.0793,0.3094,1363.0714,0.194313,35.682,-2023.348804726,-2036.972652625,-2049.420548658,-1875.294331266
C(c1c(c(no1)N)N)O,2.5299,68.86,-0.2081,0.0053,0.2134,1192.3769,0.125513,32.528,-1516.769574152,-1525.497596833,-1534.386889327,-1407.337652133
CNCC(C=O)C#N,1.9722,66.57,-0.2403,-0.0529,0.1874,1190.4729,0.128853,30.525,-1542.744681698,-1551.2562137741,-1560.146133777,-1437.143702124
OC1CC1(O)CN1CC1,3.4545,76.13,-0.2347,0.0712,0.3059,1421.6398,0.169094,35.525,-1837.3952977021,-1849.259610365,-1860.521514388,-1702.527298368
CC(C)OC(C)(C)C#C,1.4267,88.62,-0.2456,0.0472,0.2928,1432.37,0.200133,42.665,-2143.6265923011,-2156.838166787,-2169.879058825,-1990.580912255
C#CC1C2C3C4C2C1N34,1.5453,76.9,-0.2346,0.0423,0.2769,978.4085,0.125174,26.918,-1646.107964178,-1656.2309393661,-1665.120859369,-1536.172152432
CC(=NO)C(C)(C)CO,0.9196,81.46,-0.241,0.0119,0.2529,1398.0046,0.190325,41.35,-1977.001617495,-1989.516656991,-2001.964553024,-1829.676309493
CC1(C)NC1C(=O)CO,4.2611,78.11,-0.2546,-0.0308,0.2238,1450.5126,0.168357,36.591,-1872.5301541211,-1884.058749469,-1895.320025983,-1737.97402676
CCCC1CC1CC=O,3.0155,88.3,-0.2434,-0.0179,0.2256,2061.6004,0.203669,37.652,-2166.222563882,-2179.9995239771,-2193.040416015,-2013.5653119071
CC1(CNC1=O)OC=O,5.3126,66.77,-0.2609,0.0031,0.264,1141.5295,0.122473,31.758,-1599.7432066951,-1608.325019779,-1617.2143122731,-1491.077473165
OCC1N=COC1C#N,3.2134,65.73,-0.2728,-0.0178,0.255,1120.8287,0.113536,28.992,-1520.5333731341,-1528.7631536691,-1537.0600776671,-1418.224305774
CC1CC(C)C1C1CO1,1.7802,85.65,-0.2584,0.0769,0.3353,1311.9861,0.204933,36.38,-2146.4346950761,-2160.8059061941,-2173.846798232,-1992.1308594851
CC(O)C(=O)C1CC1O,2.9524,73.92,-0.2519,-0.0359,0.216,1314.0173,0.157046,35.302,-1814.7735982521,-1825.7349254641,-1836.4038334821,-1686.72536673
CNC1=CC(=O)C2CC12,6.2322,82.63,-0.2093,-0.0139,0.1954,1229.653,0.148733,31.676,-1818.474018825,-1829.205050234,-1839.280962247,-1696.330646993
Cc1cc(cnc1F)F,2.4198,67.48,-0.2487,-0.0362,0.2125,1137.5235,0.100119,27.832,-1507.080207683,-1514.8173936531,-1522.5213216461,-1411.1541618711
c1nc(no1)C#CC#N,4.6417,75.62,-0.2974,-0.097,0.2004,1542.9372,0.055274,23.953,-1187.418965466,-1191.9351477391,-1197.267091712,-1117.722795854
CC1(CN1CC#N)C,4.8364,73.53,-0.2483,0.0272,0.2755,1170.9432,0.152057,32.155,-1707.656556934,-1718.0870115321,-1728.163551054,-1588.2114738021
CNC(=O)C(C)C#N,0.9774,66.79,-0.2655,0.0126,0.278,1064.3945,0.129517,31.272,-1572.936022215,-1581.345897833,-1590.235817836,-1467.682055118
c1c-2cncc2nc[nH]1,6.9418,80.39,-0.1935,-0.056,0.1375,948.6151,0.10592,24.301,-1535.429181776,-1544.118298899,-1551.821599383,-1437.88039769
OC(C#N)C12CC1CC2,3.5434,75.67,-0.2717,0.0128,0.2845,1168.0182,0.147757,32.122,-1787.109863987,-1797.738611429,-1807.814523442,-1665.236948534
OC12CC3(OC1C23)C#N,4.556,66.06,-0.2489,-0.0109,0.238,1032.7659,0.100073,28.161,-1455.0088833541,-1462.9261644071,-1470.6300924,-1358.356809629
C1Oc2c(oc(n2)N)O1,1.7431,61.42,-0.1785,0.0143,0.1928,1029.7151,0.090958,26.338,-1324.4801087551,-1331.655046661,-1338.7659786491,-1233.843336304
CCC1CC2NC2C1O,2.8301,80.98,-0.2415,0.0643,0.3058,1271.4377,0.196031,34.245,-2044.6508527491,-2058.7202320381,-2071.167500562,-1896.0830769271
C#CC1=CC(=O)CNC1,3.9225,85.03,-0.2312,-0.0723,0.1589,1246.5004,0.124582,30.652,-1669.517814932,-1678.6587385351,-1687.548658538,-1560.5703298611
OC1C2N3CC1C23C=O,2.82,70.71,-0.2511,-0.0328,0.2182,1068.5324,0.124156,28.734,-1585.3713680681,-1594.828556207,-1603.71847621,-1475.848457244
C#CC1C2OC1C21CC1,2.0708,80.61,-0.2406,0.0393,0.2798,1198.7336,0.134125,30.961,-1703.226970903,-1713.426502189,-1722.909418197,-1587.481053326
C1C(=O)CC1(C=O)C=O,1.8964,67.4,-0.2665,-0.0497,0.2168,1159.3872,0.108279,30.818,-1572.5645368871,-1580.314273037,-1588.611197035,-1471.9497438271
CN1C=NC(=N)N=C1F,6.5432,69.37,-0.2354,-0.0359,0.1995,1079.4013,0.102023,27.57,-1407.266116107,-1414.859602516,-1422.563530509,-1310.980507638
CC1CC(=O)C1CCO,2.0642,79.33,-0.2382,-0.0186,0.2196,1478.3959,0.180425,36.463,-1991.7945146611,-2004.10686875,-2015.961768778,-1851.3868658751
CCC#CCCC1CO1,1.7503,89.71,-0.2418,0.0578,0.2996,2506.5508,0.180631,36.411,-2012.261975714,-2024.3220711851,-2036.176343704,-1873.3314831141
Cn1c(cccc1=O)O,4.9378,76.04,-0.2024,-0.023,0.1794,1061.214,0.125567,30.266,-1672.885655735,-1682.118823161,-1691.008743164,-1563.466911405
CC1=NC=C(N)C(=N)O1,0.8421,80.42,-0.1984,-0.0322,0.1662,1147.2843,0.125279,31.302,-1609.315228981,-1618.377713959,-1627.267633962,-1499.631048344
C1C(N=CN1)(C=O)C=O,2.8902,67.59,-0.2321,-0.0589,0.1732,1018.3443,0.111754,29.554,-1526.3240261861,-1534.377476692,-1542.673773181,-1424.232704449
C1C2CCOC3CN1C23,1.6802,76.94,-0.2075,0.0665,0.274,954.1732,0.174775,28.257,-1897.2910317521,-1910.7931429051,-1922.055046928,-1760.5599581971
CC(C)C(=O)N,3.4399,53.35,-0.2409,0.0371,0.278,617.1359,0.130071,26.737,-1380.2142031171,-1388.617176136,-1396.915982661,-1285.253893656
CC12CC1(CO2)C#C,0.9789,72.77,-0.2284,0.032,0.2604,897.5668,0.128458,29.743,-1594.6961518081,-1604.0165429851,-1612.907090497,-1487.8627445581
CC1C2CC2(C)NC1=O,3.6506,79.3,-0.234,0.0278,0.2618,1153.725,0.171406,33.885,-1955.3312216891,-1967.6492233591,-1978.911127382,-1819.7233892441
CC1C2C3CC1C(C)N23,1.5869,83.82,-0.232,0.0895,0.3215,1040.9114,0.197212,32.01,-2106.8595849731,-2121.5470606271,-2133.99495666,-1957.3530556871
CC1C2OC1(C)C2(C)C,1.7476,86.39,-0.2308,0.0852,0.316,1174.658,0.202784,38.704,-2133.1384068751,-2147.315090203,-2160.355982241,-1978.310601269
COCC(C)C#N,3.797,62.02,-0.2737,0.036,0.3096,1004.2344,0.135337,28.484,-1506.4727789711,-1515.420429802,-1524.311604823,-1402.530305684
CC(NC(=O)C=O)C#C,1.9545,73.78,-0.2546,-0.0801,0.1745,1409.7398,0.121067,34.194,-1626.270522161,-1634.327110212,-1643.217030215,-1519.301572967
OCC1CC2(CN12)C=O,2.1785,73.91,-0.2527,-0.0386,0.2141,1330.7106,0.146727,32.109,-1722.1764876851,-1732.7098537591,-1742.785765772,-1600.2119559181
CC1=CC(F)=NOC1=N,2.8714,69.65,-0.2446,-0.0769,0.1677,1122.451,0.099597,28.717,-1426.640456482,-1434.2446105441,-1441.9485385371,-1330.3786933551
CC(C)C1CC(CO)O1,2.547,81.79,-0.2457,0.0673,0.313,1441.5808,0.20455,37.783,-2105.4934978801,-2119.5258541381,-2132.566746176,-1951.6163684091
CC12OC1C1C2OC1=O,5.4015,64.47,-0.2648,0.0035,0.2683,993.456,0.111637,27.714,-1543.6809251261,-1552.47609127,-1560.773015268,-1440.5046403281
CN1C=NC(=N)C(C)=C1,5.9301,86.4,-0.201,-0.0113,0.1897,1207.4661,0.149384,31.771,-1781.865771274,-1792.442435469,-1802.518347482,-1659.650863416
C1CC1OCCC#N,3.7772,70.01,-0.2636,0.0323,0.2959,1494.438,0.141217,29.77,-1644.686656293,-1654.441911207,-1663.925454724,-1532.412118504
CCc1c(nnn1C)O,3.4249,75.39,-0.2164,0.0045,0.2209,1188.318,0.147671,33.025,-1709.63572032,-1719.82019139,-1729.8961034031,-1587.843753528
C1CC(C1)C(F)(F)F,2.1985,53.65,-0.3185,0.0809,0.3994,921.4627,0.116107,26.845,-1429.949938948,-1438.6685489941,-1446.966100501,-1329.941947091
CC(CC1OC1C)C=O,1.3218,79.96,-0.251,-0.0215,0.2295,1576.6236,0.179078,36.697,-1986.1601113501,-1998.294252883,-2010.149152911,-1846.310318065
CCN1C2COC2C1=O,4.5256,73.25,-0.2374,0.0115,0.2489,1123.1606,0.147822,30.551,-1743.750874614,-1754.483161041,-1764.559073054,-1621.791362919
c1nnn(n1)CCO,3.1025,59.05,-0.2879,-0.0254,0.2625,1073.6832,0.108617,25.081,-1301.048922695,-1308.82062166,-1316.5251771621,-1207.1792238761
O=C1N2CC2CC2CN12,4.5847,72.0,-0.2454,0.02,0.2655,942.7085,0.138944,27.358,-1681.302433952,-1692.1439069451,-1701.626822953,-1564.265102853
O=C1NC2CN3CC3C12,2.9146,71.05,-0.2262,0.0259,0.2521,960.899,0.138778,27.661,-1687.2405516191,-1697.990408298,-1707.473324306,-1570.447321521
CC1C2CC(C)(O2)C1O,1.7688,77.5,-0.2419,0.0801,0.3221,1066.6233,0.182555,34.4,-1982.3461116481,-1995.6060043271,-2007.4609043551,-1839.8940385401
COC1(CC1)C1NC1,1.6987,71.17,-0.2432,0.0768,0.3199,957.8369,0.164954,31.199,-1740.351030852,-1751.99885291,-1762.668388437,-1613.738539922
CC(C)C1CC(C)C1=O,2.524,86.85,-0.2329,-0.0154,0.2175,1463.1351,0.203491,38.333,-2180.5874999101,-2194.4993744401,-2207.540266478,-2026.8672476891
C1CC23C1(CC2)CC3,0.0002,77.18,-0.2136,0.0795,0.293,799.5256,0.178374,28.508,-1901.074911022,-1914.4841508431,-1925.746682375,-1767.2805795871
CC1OC1C1(CC1)C#C,2.0643,82.19,-0.241,0.0471,0.2881,1184.2531,0.156564,35.136,-1870.3219499501,-1881.355440697,-1892.024348715,-1742.562372568
COC(=O)C(=O)NC=N,3.5393,67.59,-0.2485,-0.0631,0.1854,1462.9625,0.111463,31.551,-1493.9495818581,-1501.357325603,-1509.654249601,-1392.504594391
COCC1(CC1O)C=O,2.9954,74.09,-0.249,-0.0222,0.2267,1376.0948,0.155573,35.731,-1796.6505108231,-1807.0728078041,-1817.7417158221,-1669.543542801
C(CCC#N)CCO,5.0724,73.27,-0.272,0.0369,0.3089,1996.9681,0.164491,33.156,-1787.2880765431,-1798.068053654,-1808.736961672,-1662.467123808
CCC1COC(=O)OC1,6.1052,72.38,-0.277,0.0423,0.3193,1397.9715,0.159823,31.947,-1842.8514884571,-1854.161710673,-1864.8306186911,-1714.6758726081
C(CC(F)(F)F)C(=O)N,3.7662,54.78,-0.2591,0.0223,0.2814,1521.4903,0.107718,32.729,-1447.1022699541,-1454.4353401281,-1462.7316366171,-1346.8683748571
CC(CO)OCCC#C,1.646,81.98,-0.2595,0.05,0.3095,1923.6304,0.179051,38.821,-1960.591629636,-1972.3536583321,-1984.207930851,-1821.240078497
CC1C2C3CC3C1C2C,0.3237,88.91,-0.2446,0.0894,0.334,1122.9426,0.207929,33.861,-2187.2535280171,-2202.5534524551,-2215.594344493,-2031.652631323
C1CC(=CCC=C1)C#N,4.5337,86.07,-0.252,-0.038,0.214,1270.5633,0.14955,30.772,-1871.390597777,-1882.2207756081,-1892.296687621,-1749.913640503
OCC1CC2(O)CC1C2,2.2059,78.05,-0.2505,0.0759,0.3264,1252.3139,0.183463,34.039,-1977.1873601591,-1990.459175509,-2002.313448028,-1834.9894281961
C#CC12CC3C1C=CC23,0.4714,83.81,-0.2243,-0.0056,0.2187,970.9981,0.136663,28.965,-1783.7514358191,-1794.5063125701,-1803.989228578,-1667.5951273561
CC(C#C)(C#C)OC=O,4.152,75.0,-0.2733,-0.01,0.2634,1210.7269,0.106973,35.054,-1572.592774792,-1579.768340207,-1588.065264205,-1471.5619432651
CNc1c(cno1)C=O,5.2141,74.15,-0.2298,-0.0344,0.1955,1241.5436,0.112077,29.977,-1518.482046213,-1526.383639541,-1534.67993603,-1416.434022597
O=CC1OC2COC1C2,3.6263,67.43,-0.248,-0.0282,0.2198,998.6059,0.13692,27.715,-1687.7162034411,-1698.3066728341,-1707.7895888421,-1571.4594935381
c1c[nH]c2c1COC2=O,4.7146,70.25,-0.2356,-0.0231,0.2124,993.454,0.10471,25.28,-1547.0029577721,-1555.375810359,-1563.079738352,-1450.0088916421
c1c(oc(=O)n1C=O)O,5.1521,59.28,-0.2278,-0.0365,0.1913,1111.3781,0.07634,27.687,-1312.152066941,-1317.90067689,-1324.418612873,-1229.132626241
CC1=C(CC=CCC1)C,0.2205,93.88,-0.2165,0.0236,0.2401,1296.4924,0.205955,36.597,-2226.0775098471,-2240.4851164871,-2253.526008525,-2071.9543968481
O=C1NC=NC2CC2O1,2.2795,68.55,-0.2523,-0.0164,0.2359,1005.7802,0.114945,27.04,-1526.792775409,-1535.680185376,-1543.976481865,-1423.401255024
OC1C2C1C(=O)NC2=N,1.1837,69.21,-0.2557,-0.018,0.2377,1093.2548,0.114004,29.046,-1535.2967773771,-1543.9118484381,-1552.2087724361,-1431.978048036
c1c2c(co1)OC=NC2,0.7806,68.0,-0.2245,0.0022,0.2267,974.1386,0.104216,24.704,-1517.5608630011,-1526.028469447,-1533.73239744,-1420.581857087
CC1(NCC1O)C#N,3.1415,65.21,-0.2581,0.0187,0.2768,889.8453,0.130296,29.984,-1531.505995508,-1540.6023659721,-1549.492913484,-1424.456097653
CC12C3CC(CC1=O)C23,3.168,78.8,-0.2296,-0.0068,0.2227,989.5448,0.16041,30.347,-1920.1813050541,-1932.3279967671,-1942.996904785,-1790.8234622491
CC1(C=O)C2CC1O2,2.9103,65.19,-0.2349,-0.0279,0.207,858.6237,0.128987,27.649,-1544.6692518011,-1554.280179645,-1563.170727157,-1437.491969619
CC12CCC1(O)C1CC21,1.4034,81.46,-0.2344,0.0767,0.3112,1013.9149,0.182439,34.112,-2019.136964318,-2032.4985134551,-2044.353413483,-1876.7815275961
CC(C)c1cnc([nH]1)O,2.2896,78.06,-0.1961,0.0504,0.2465,1378.4809,0.159961,34.223,-1848.8749473481,-1860.0483726021,-1870.71728062,-1720.3240811171
C1C2OC3CCCC2C13,1.4758,80.65,-0.2314,0.0839,0.3154,955.6591,0.187462,28.521,-2039.569284867,-2054.128748685,-2065.983648713,-1896.052328986
CC12COC(C1)C(=N)O2,3.755,72.83,-0.2516,0.0212,0.2728,981.4929,0.149264,29.718,-1764.0583208721,-1775.414978754,-1785.490890767,-1640.671853711
NC1=CC=C(F)OC1=N,2.1776,72.32,-0.189,-0.0302,0.1588,1102.4589,0.101506,29.095,-1455.27494717,-1463.044763608,-1470.748064092,-1358.607813229
O=C1C2CCC(O2)C1=O,4.0985,64.58,-0.2289,-0.0908,0.1381,921.3737,0.113943,26.612,-1577.4383992901,-1586.412405499,-1594.709329497,-1474.226973988
NC1=[NH+]CC(C1)C([O-])=O,2.7157,66.96,-0.245,0.0194,0.2644,950.2952,0.139172,29.365,-1666.518321912,-1677.083690945,-1686.566606953,-1549.38874699
c1c(oc(=O)o1)N=CN,8.1052,68.11,-0.2132,-0.0225,0.1906,1391.0347,0.089482,28.195,-1371.041904064,-1377.712952243,-1384.8232567221,-1281.306862046
NC(=O)C1N=CN2CC12,2.161,68.79,-0.2394,-0.0136,0.2258,1029.4786,0.126166,29.052,-1586.278118573,-1595.650592997,-1604.539885491,-1476.88008204
OC1C2NC(=O)C12C=O,2.5491,64.31,-0.2571,-0.0454,0.2116,1023.0744,0.099617,29.328,-1444.0707739751,-1451.444004725,-1459.147305209,-1348.0305215251
O=CC1C2C3C2N2C3C12,2.4557,71.06,-0.2399,-0.0262,0.2137,981.7601,0.125516,25.924,-1640.8023755831,-1650.9102905551,-1659.800210558,-1530.9926931461
C#CC1CCCOCC1,1.2086,84.9,-0.2453,0.0552,0.3005,1333.4035,0.183472,34.276,-2020.6586736431,-2033.7792593241,-2045.634159352,-1878.951453718
CC1OC11C=CC2CC12,1.8494,81.8,-0.2346,0.0039,0.2384,1130.5759,0.159482,31.264,-1902.7635377411,-1914.728251844,-1925.396532353,-1773.650423446
CCCN1CC12COC2,1.9363,83.77,-0.2342,0.0697,0.3038,1661.2617,0.193074,35.093,-2018.0469811851,-2031.5610150091,-2044.008911042,-1870.5233803391
CC1C2OCOC(=N)C12,2.041,73.11,-0.2563,0.0121,0.2684,1009.5481,0.149116,30.234,-1748.6598775211,-1759.689603214,-1769.765515227,-1625.976847949
CC(C)(CC=O)OC,3.4043,71.82,-0.2392,-0.0161,0.2231,1134.7641,0.172766,35.602,-1840.481386964,-1851.9346812321,-1863.197212764,-1708.7992508231
C1C2CN1CCOC=N2,1.4369,75.75,-0.204,0.0037,0.2077,964.821,0.162196,29.239,-1787.883582584,-1800.1727188401,-1810.841626858,-1657.796574321
Cc1[nH]c(c(n1)O)C#N,5.4761,74.62,-0.2227,-0.0214,0.2012,1203.2805,0.102053,29.735,-1496.884441451,-1504.086989753,-1511.790917746,-1401.445342623
CCOc1cc(no1)C,2.2122,77.33,-0.2229,0.0176,0.2405,1580.2363,0.146256,32.654,-1753.5682529191,-1763.7840994391,-1773.860011452,-1632.2814308721
O=CCCC1(CO1)C=O,3.6244,70.63,-0.2533,-0.0493,0.204,1470.9389,0.132115,32.526,-1681.9770061271,-1691.1348724731,-1700.6177884811,-1568.1211456581
C1CC(C1)COCCO,2.1904,83.76,-0.2596,0.0813,0.3409,1960.4522,0.205404,36.301,-2097.4293797211,-2111.554607311,-2124.595499349,-1944.047354851
N#CC1NCC=CC=C1,3.8949,82.18,-0.2306,-0.0413,0.1894,1203.0897,0.138043,30.044,-1742.097388399,-1752.2511115281,-1761.734027536,-1626.420496812
O=CN1CC2CCC2C1,4.107,79.54,-0.2379,0.0309,0.2687,1150.6345,0.173606,30.246,-1944.263845456,-1957.0248684801,-1968.286772503,-1809.116604617
CC(=O)OCCOC,2.5875,66.44,-0.2601,0.0197,0.2798,1453.8538,0.150715,32.308,-1676.9826619961,-1686.822003116,-1696.898542638,-1559.287073956
O=CC(=O)C1COCO1,0.6492,61.76,-0.2534,-0.1067,0.1467,1143.7129,0.111199,28.579,-1510.6601465281,-1518.704811908,-1527.001735906,-1409.154290688
O=CC1(C#N)C2CCN12,3.6006,71.79,-0.2727,-0.0655,0.2072,1034.4335,0.111891,29.045,-1540.380227786,-1548.764375535,-1557.060672024,-1437.628139072
CCOC(C)C(=O)CO,3.7751,76.55,-0.2605,-0.0263,0.2342,1618.72,0.178333,38.432,-1943.2962265781,-1955.0331549141,-1966.8880549421,-1803.691161803
CCOc1c[nH]cc1C,2.0968,83.34,-0.1854,0.057,0.2424,1447.6091,0.170381,35.44,-1948.369009334,-1960.004908721,-1971.266812744,-1814.10969373
C#CC1CCC1N1CC1,1.2996,85.74,-0.2308,0.0497,0.2806,1216.6661,0.170179,33.76,-1927.259606574,-1939.4897569841,-1950.751661007,-1792.4217276721
CC(O)(C=O)C1CC1,1.3771,68.0,-0.2467,-0.0315,0.2152,960.2911,0.150788,32.708,-1708.0788704911,-1718.463516932,-1728.540056454,-1588.778114429
COCC12CC1N=CO2,2.5229,72.21,-0.2425,0.0167,0.2592,1270.8385,0.147631,30.572,-1737.4356240381,-1748.2068160231,-1758.282100527,-1615.342452926
OC1(CC1)C1CCCO1,1.163,77.89,-0.2426,0.0772,0.3198,1183.1698,0.183001,33.817,-1981.037127874,-1994.2041492211,-2006.059049249,-1839.300415026
N=C1OCC2=C1N=NO2,1.6222,70.58,-0.2558,-0.0877,0.1681,1039.2352,0.077632,26.451,-1285.444656392,-1291.4455249591,-1297.963460942,-1202.172957074
CC(CC#N)OCC#C,4.4428,78.98,-0.2653,0.0231,0.2884,1552.7554,0.144045,35.931,-1782.272397106,-1791.791081127,-1801.86699314,-1662.4257082141
c1c[nH]c(c1C=O)C#N,5.313,76.53,-0.2543,-0.0709,0.1833,1137.319,0.091026,27.08,-1481.665465674,-1488.526021571,-1495.636953559,-1392.224725377
COCCC1CCC1,1.0208,79.84,-0.2496,0.0877,0.3373,1612.2349,0.199995,33.076,-2001.839678733,-2015.582125833,-2028.030649375,-1856.76148046
CC(O)C12CC(O)C1N2,3.1055,75.01,-0.2469,0.0652,0.3121,1290.4673,0.169733,35.601,-1845.9921710021,-1857.8188331251,-1869.080737148,-1710.9842371611
CN=C1C(=NO)C=CN1,3.1987,83.67,-0.1993,-0.0551,0.1442,1250.4186,0.123772,31.952,-1560.341289076,-1569.027268654,-1577.917188657,-1451.324778015
c1c(non1)CO,4.3064,47.81,-0.2888,-0.044,0.2448,700.1319,0.078554,20.953,-1055.969007655,-1061.880142435,-1067.806337431,-983.555096564
CCC1CC2(CN2)C=C1,1.7542,89.61,-0.2238,0.02,0.2438,1487.3259,0.195221,34.458,-2097.4689127881,-2111.4291055111,-2123.876374035,-1949.3717687161
COC1C(C)CC1C=O,2.4859,79.37,-0.2457,-0.0255,0.2202,1230.9262,0.180214,35.748,-1980.5966165561,-1992.9936843601,-2004.848584388,-1839.948631823
C1CC1OC1OCC=C1,0.9772,78.2,-0.2495,0.0094,0.2588,1385.0414,0.159109,31.019,-1848.742542949,-1860.424250493,-1871.093158511,-1720.494136056
COC1CC2(OC12)C#N,4.6618,71.81,-0.2729,-0.0071,0.2658,1323.628,0.122676,30.443,-1596.0678864821,-1604.9760042461,-1613.865924249,-1487.348187178
CC1COC1=NCC=O,4.8793,76.68,-0.2416,-0.0175,0.2241,1634.4746,0.145226,32.74,-1752.8848956181,-1762.882996515,-1772.958908528,-1632.584517719
O=COCC12CN(C1)C2,3.5334,73.81,-0.2397,0.0022,0.242,1383.6369,0.147894,29.755,-1708.8105459851,-1719.684649446,-1729.760561459,-1587.185496587
CCC1(C)C2CCC12C,0.2166,93.06,-0.2366,0.0853,0.3219,1272.8999,0.228163,39.224,-2330.941793855,-2346.8372243341,-2361.064108382,-2163.260093893
OC1CNCC1=O,2.1857,53.0,-0.234,-0.0338,0.2002,682.0474,0.114535,23.983,-1330.213030979,-1338.610983926,-1346.316166937,-1237.728244523
OC1COCC1C=O,2.9326,61.41,-0.2495,-0.0259,0.2237,943.1315,0.12985,28.052,-1535.98515475,-1545.143648605,-1554.034196117,-1429.79808177
CN1C(C#N)C(N)C1=N,3.1314,75.63,-0.2429,0.0063,0.2492,1129.0426,0.136078,33.323,-1638.365130627,-1647.495386577,-1656.978302585,-1523.384146521
Cc1ccn(c1C=O)C,2.7941,84.99,-0.221,-0.0383,0.1827,1182.2438,0.147553,32.471,-1840.768158577,-1851.0147530381,-1861.090665051,-1719.751792909
OC1CCC2CC1(O)C2,2.4827,77.2,-0.2457,0.0624,0.3082,1050.191,0.184399,33.451,-1989.0648505111,-2002.636615163,-2014.491515191,-1846.2657649261
CC1NC2CC2(O)C1=O,2.0035,72.11,-0.2171,-0.0264,0.1907,1053.619,0.147173,32.858,-1748.8983309411,-1759.5145282031,-1769.590440216,-1626.475717604
N=C1OC2COCCC12,2.9956,72.39,-0.2526,0.0277,0.2802,1040.463,0.150492,28.487,-1752.054073702,-1763.420144219,-1773.496056232,-1629.29574305
c1nc2n(n1)CC(=O)O2,2.4022,59.67,-0.2681,-0.0467,0.2214,965.3617,0.080694,22.729,-1306.284857791,-1313.104625603,-1319.622561586,-1222.025459307
CCC(OC(C)=N)C=O,2.2017,77.58,-0.2459,-0.0193,0.2266,1367.0832,0.167497,36.735,-1891.7356945751,-1902.863311672,-1914.125215695,-1758.181071578
Cc1cc(c(=O)[nH]c1)N,2.9742,82.94,-0.1835,-0.0147,0.1688,1202.94,0.138127,32.046,-1742.8773820861,-1752.8139871011,-1762.296903109,-1626.736761348
O=C1C2N3CC1C23C#N,2.9801,68.48,-0.2655,-0.0422,0.2234,982.8449,0.090024,25.581,-1409.1655858501,-1416.4892433891,-1423.600175377,-1319.127456985
C(CO)C=O,1.4229,39.92,-0.2536,-0.0285,0.225,550.4469,0.089449,19.422,-1011.264011477,-1017.235387121,-1023.162837135,-943.623561349
C(CC(=N)NC=O)C#N,4.1648,72.51,-0.2691,-0.0361,0.233,1779.8047,0.124181,31.919,-1609.997958773,-1618.370183851,-1627.259476345,-1502.190030046
OC1CC2CC11OCC21,1.2875,74.94,-0.2365,0.0499,0.2863,956.284,0.160874,29.984,-1788.6767539601,-1801.0970395971,-1811.7659476151,-1658.6292787641
CC1CC2CC(C)C1C2,0.1686,90.81,-0.273,0.0742,0.3472,1138.8409,0.232532,35.011,-2359.012781461,-2375.9034412141,-2390.130325262,-2190.330204644
CN=c1oc(no1)N,3.1029,59.02,-0.2281,0.0241,0.2523,983.9802,0.095125,26.705,-1242.565083895,-1249.325238352,-1256.436797849,-1155.092839331
CC1CNC(=O)N1,4.045,57.0,-0.2446,0.0632,0.3078,707.6316,0.127728,24.681,-1425.0170906991,-1434.228922819,-1442.527101835,-1325.764619678
N#CC1C2CCC1C2=O,1.3988,72.56,-0.2564,-0.0268,0.2296,1027.5694,0.126379,27.879,-1687.782719395,-1697.4620457201,-1706.351965723,-1578.20396027
C1CC2C1C1CCC21,0.1249,76.65,-0.2446,0.0765,0.3211,821.2817,0.179837,27.119,-1908.66274985,-1922.344328577,-1933.606860109,-1774.6814207331
OCC12CC=CC1N2,2.043,68.14,-0.2321,0.0031,0.2351,910.0705,0.143902,27.722,-1637.8348855221,-1648.449827766,-1657.932743774,-1523.881133649
CC#CC1CC2COC12,1.4946,84.61,-0.2304,0.0508,0.2811,1407.6481,0.158747,32.04,-1874.912805794,-1886.1621596371,-1896.831067655,-1748.1792056271
OCC1CCC(O1)C#N,3.7697,71.67,-0.2674,0.0134,0.2808,1289.264,0.148418,31.755,-1759.2697996931,-1769.7793204251,-1779.855232438,-1637.7821747661
C1CC2COCC(C1)O2,0.4287,76.74,-0.2281,0.0774,0.3055,968.9035,0.187178,29.698,-1997.976733329,-2012.1935772331,-2024.0484772611,-1854.574611595
C1CC23C4OC12C1C4N31,0.6247,69.4,-0.2271,0.0454,0.2725,784.3147,0.12574,25.135,-1581.6929103101,-1592.230668947,-1601.12058895,-1470.914353977
CC#Cc1c[nH]c(n1)C,3.3667,90.57,-0.199,0.0164,0.2154,1682.6949,0.135786,32.705,-1760.528582747,-1769.724099633,-1779.206388132,-1647.1891621851
CC(CC[NH3+])CC([O-])=O,6.8469,79.0,-0.2359,0.0386,0.2744,1426.2396,0.194647,36.951,-2026.5472180991,-2039.7901680351,-2052.238064068,-1879.261443164
N#CC12C3C4C1N4C23,3.377,62.63,-0.2434,-0.0038,0.2397,748.5763,0.084676,21.776,-1266.831484434,-1273.9662617641,-1280.484825256,-1185.090907076
CN=C1NC(C)C(=O)N1,1.1632,77.61,-0.2257,-0.002,0.2236,1279.1206,0.148021,33.348,-1741.324297311,-1751.5225735791,-1761.598485592,-1619.422516444
CC(C)c1nnn(n1)C,2.3624,78.66,-0.2736,-0.0171,0.2565,1358.2291,0.159392,33.001,-1770.441969929,-1781.437810136,-1792.106718154,-1642.2939644761
CC#CC1C2CC1C2,0.2601,82.4,-0.2365,0.0527,0.2892,1216.5867,0.154214,28.715,-1768.8757074651,-1779.966301531,-1790.042841053,-1650.088881274
O=C1CC2(C1)C1CC2O1,2.4526,72.8,-0.2407,-0.0267,0.2141,1144.0653,0.13454,29.1,-1692.8956627271,-1703.358120284,-1712.841036292,-1577.2043384331
CC12CC3C1OCCN23,0.1047,78.86,-0.2096,0.0924,0.302,972.2344,0.172626,30.468,-1887.3086185801,-1900.4084964641,-1911.670400487,-1750.7720728151
N#CC#CC1CCO1,5.2698,72.97,-0.2769,-0.056,0.2209,1328.0556,0.095699,25.558,-1375.55620381,-1382.4042095271,-1389.515769024,-1289.266813711
CC#CC12OCC1C2C,1.7083,88.44,-0.218,0.0253,0.2433,1478.6314,0.157286,34.213,-1873.7606992701,-1884.6586480731,-1895.327556091,-1746.889674632
CC1CC2C3OC3C12O,0.9856,73.77,-0.245,0.0668,0.3118,982.4769,0.158084,32.451,-1821.2563937311,-1833.0272075531,-1843.6961155711,-1691.8765881111
C#CCC(=O)C1(CC1)O,2.673,75.75,-0.2427,-0.019,0.2238,1365.949,0.131963,35.019,-1714.460009512,-1723.5996780971,-1733.081966596,-1600.2019157741
C1C(=NO)CN1CC=O,2.3529,74.86,-0.2369,-0.0312,0.2058,1691.7453,0.133035,32.444,-1592.577681424,-1601.894307547,-1611.377223555,-1477.897274129
C1OCC2OC2C=C1,2.6834,66.47,-0.246,-0.006,0.2399,813.074,0.131938,25.463,-1567.5927830801,-1577.64547726,-1586.536024772,-1460.0277003361
CC1C2CC2C(O)C1C,1.4564,84.05,-0.2515,0.0643,0.3157,1158.0639,0.206479,36.504,-2163.0335631441,-2177.6658180061,-2190.706082535,-2008.0087197121
N#CC12OC3CC1C2O3,4.4566,65.28,-0.2655,0.0016,0.267,919.4399,0.103183,24.698,-1497.279772121,-1505.854055097,-1513.55798309,-1400.089923183
CC1C=CC2(C)C(O)C12,1.6155,83.54,-0.2197,0.0082,0.2279,1118.0183,0.182267,35.215,-2037.8285749011,-2050.9152750961,-2062.770175124,-1895.7172391801
CCOc1cc[nH]c1N,0.134,79.73,-0.1766,0.0544,0.231,1425.7277,0.159596,34.779,-1827.992702846,-1838.819743132,-1849.48865115,-1700.3303893591
CC12CC3(CCC3)C1N2,1.4875,86.47,-0.2422,0.0865,0.3287,1249.5179,0.194933,33.786,-2075.3266302141,-2089.5522592441,-2102.000155277,-1926.5379712241
CC1CC11CN2CC12,1.7298,75.39,-0.2228,0.0827,0.3055,951.6122,0.165867,29.348,-1788.652908618,-1800.837250871,-1811.506786398,-1661.5371554701
CC1N=C(C)OC1CO,0.6452,76.05,-0.2431,0.0222,0.2652,1278.9299,0.170514,34.815,-1892.434739601,-1904.24508649,-1915.506990513,-1757.719852463
Cc1c(c(on1)C=O)N,6.5196,74.71,-0.2353,-0.066,0.1693,1211.1475,0.11169,30.956,-1517.9750189411,-1525.916145336,-1534.212441825,-1415.442558377
O=C1NCC2CC12C#C,4.149,76.0,-0.241,0.0201,0.2612,1041.3074,0.124987,30.465,-1675.251364665,-1684.519672595,-1693.409592598,-1566.007067837
CC12C3C1C1(C)CC3C21,0.285,86.16,-0.2265,0.0974,0.3239,1041.5953,0.182889,32.198,-2053.710200182,-2067.4865327681,-2079.341432796,-1911.1539605801
CC(C)C12CCC1C2C,0.2168,92.63,-0.2397,0.0795,0.3192,1320.6482,0.228337,38.866,-2331.743122848,-2347.6404358541,-2361.866692393,-2164.3023863421
N=C1CC=CC(O1)C=O,4.3014,72.23,-0.2504,-0.0435,0.2069,1008.4339,0.124117,29.336,-1637.127682879,-1646.3602227961,-1655.24951529,-1528.1149368721
CC1CC(C)C(O1)C#N,4.709,79.88,-0.2722,0.0184,0.2906,1315.7949,0.170746,34.256,-1946.445694249,-1958.3771503751,-1969.639054398,-1811.983693238
C1C2OC11C3NC3CC21,2.3068,74.74,-0.2311,0.0558,0.2869,922.0249,0.149851,27.513,-1721.0413239041,-1733.056238727,-1743.131523231,-1597.172929831
CCN(C=O)C(C)C#N,6.1721,77.27,-0.2647,0.0071,0.2719,1269.9506,0.157669,35.665,-1838.1276007051,-1848.615786131,-1859.28406664,-1710.720683381
c1cocc1NC=O,3.9072,61.79,-0.215,0.0005,0.2155,939.1887,0.097057,24.439,-1379.796909632,-1387.182690562,-1394.294250059,-1292.092486738
OC1CC(CC1O)C#C,1.1899,77.38,-0.2519,0.0495,0.3013,1290.6774,0.158091,35.383,-1841.5939604211,-1852.5891731191,-1863.258081137,-1713.6737407351
CC1C(C)C1C=O,3.4656,65.88,-0.2409,-0.0154,0.2255,840.4652,0.146881,28.598,-1615.1510626811,-1625.255212599,-1634.739383625,-1504.2432394941
OC(CC=O)C(O)C#N,3.4548,66.68,-0.26,-0.031,0.2289,1468.857,0.120876,34.204,-1578.0991662671,-1586.074178148,-1594.964098151,-1470.534083523
C#Cc1cnnn1C=O,5.3475,72.9,-0.2702,-0.0862,0.184,1074.6899,0.07696,26.782,-1311.081536587,-1317.066717429,-1323.584653412,-1227.961066938
COC12CC1(C)CC2O,1.9931,79.49,-0.24,0.0818,0.3218,1174.8597,0.180216,36.576,-1963.023227011,-1975.4723780621,-1987.32727809,-1821.9146506721
CC(=O)C12CC(C1)O2,1.7408,65.55,-0.2483,-0.0253,0.223,878.497,0.12862,27.783,-1554.0505113511,-1563.505816963,-1572.396364475,-1447.720366319
OCC1(OC1C=O)C=O,0.7684,64.9,-0.2761,-0.0782,0.1979,1261.3464,0.108761,31.608,-1497.7102432951,-1505.365225586,-1513.662149584,-1396.0274299171
Cc1c[nH]c(c1CO)C,2.6633,83.71,-0.1931,0.0401,0.2331,1266.4358,0.170756,36.116,-1954.2142556691,-1965.790541701,-1977.051818215,-1819.720879208
CNC(=O)CC(=O)OC,3.2061,71.38,-0.2455,-0.0037,0.2418,1558.7728,0.145831,34.657,-1743.1208555781,-1752.611929203,-1762.687841216,-1623.026300631
CC1OC1C1C2CC1C2,1.6191,82.95,-0.2581,0.092,0.3501,1231.2678,0.183054,31.886,-1992.4421039491,-2005.968060444,-2017.822960472,-1850.67464316
CC(C)C(O)C1CC1O,2.7254,81.77,-0.2514,0.06,0.3114,1437.9981,0.2038,39.555,-2103.890839894,-2117.7920467711,-2130.8329388091,-1949.713761121
OC1C2NC(C=C2)C1=O,1.1298,68.22,-0.2244,-0.0319,0.1925,889.0944,0.126499,27.884,-1622.9246441731,-1632.779045509,-1641.668338003,-1512.734691282
C1C2C3OC22C=CC1C32,2.2774,74.94,-0.2234,0.0012,0.2246,810.9234,0.138831,25.375,-1733.12338219,-1744.691510605,-1754.174426613,-1615.754726339
CC1CC1C1(O)COC1,0.7816,78.7,-0.2513,0.0583,0.3097,1242.7355,0.181384,35.231,-1962.3536749081,-1975.1648986521,-1987.0197986801,-1820.951424357
CC(O)CC1C(C)C1O,1.8569,82.53,-0.2434,0.0688,0.3122,1565.7389,0.20324,40.166,-2102.8824329311,-2116.440392385,-2129.481284423,-1949.541823655
c1c([nH]cn1)NC=O,6.6073,63.22,-0.2079,-0.0026,0.2053,935.1082,0.097672,24.896,-1336.066434931,-1343.255178035,-1350.366110023,-1248.468688567
CC1(CNC=[NH+]1)C([O-])=O,5.35,68.95,-0.2352,0.0036,0.2388,1026.5645,0.137037,31.106,-1673.770443425,-1683.639277468,-1693.122193476,-1557.8023876621
OC12C3C1C1=CC3C2=C1,0.9114,74.24,-0.2021,-0.0497,0.1523,800.6664,0.112512,25.939,-1532.5495429751,-1542.0713645411,-1550.368288539,-1428.7815171901
COCCC(C)(O)CO,1.7231,79.39,-0.2454,0.0595,0.3049,1831.9047,0.202149,41.234,-2052.4896951771,-2065.6648741411,-2078.705766179,-1899.276470228
CC#CC1CNCC1=O,2.0698,81.6,-0.2177,-0.0203,0.1974,1494.0902,0.147233,32.914,-1796.4283726371,-1806.5538578611,-1816.629769874,-1676.1474475171
C1CC1CN2CC2,1.0336,68.84,-0.2292,0.0928,0.322,967.1248,0.160498,26.764,-1646.419208642,-1657.8869356171,-1667.964102648,-1528.5629782981
CCn1c(cnc1O)N,2.1042,74.14,-0.1896,0.055,0.2446,1151.9914,0.148718,33.766,-1728.679363452,-1738.83998918,-1748.915901193,-1606.895554277
COc1c[nH]nc1OC,2.5907,72.41,-0.1949,0.0353,0.2303,1269.4305,0.13579,32.307,-1633.176258706,-1642.513592626,-1651.996508634,-1517.9605862341
CC1(O)CC(=O)CC1O,3.0603,70.85,-0.2415,-0.0195,0.222,1146.4008,0.157037,35.586,-1830.9683505241,-1842.051414482,-1852.719694991,-1702.2756672591
C#CC1=CC(=O)CC1=O,2.0072,78.96,-0.2546,-0.1061,0.1485,1171.4034,0.087676,28.713,-1500.1932964081,-1506.8386167181,-1513.949548706,-1411.360612332
C1CC2CCC1OCO2,2.0829,76.12,-0.2485,0.0682,0.3167,956.726,0.187301,29.814,-1996.7687785041,-2010.8745533151,-2022.729453343,-1853.7099041931
CC1COC(OC1)C#N,5.755,72.9,-0.2838,0.0152,0.299,1325.5581,0.14809,31.429,-1756.4190263061,-1767.134997499,-1777.210909512,-1633.998295496
OCC(=O)C(O)CC#C,1.322,71.98,-0.2661,-0.049,0.2171,1541.96,0.131654,35.831,-1667.9151569461,-1676.630629447,-1686.113545455,-1554.443331985
O=CC#CC(=O)C1CN1,1.445,78.24,-0.2728,-0.0874,0.1853,1736.7334,0.099074,29.826,-1472.0043371101,-1478.8115547421,-1486.514855226,-1377.9645833521
CC1(O)C(O)C1C(N)=O,4.9291,70.3,-0.2362,0.0113,0.2475,1160.612,0.145395,36.438,-1712.2605904671,-1722.168330068,-1732.244242081,-1590.2276602191
O=C1C=CC(C#C)C1=O,4.646,72.02,-0.2391,-0.1021,0.137,1089.6457,0.087706,28.617,-1483.3409147041,-1489.9768223791,-1497.087754367,-1394.6538127161
CC1C(N2CC2)C1(C)O,0.5567,84.08,-0.2277,0.0841,0.3118,1291.9092,0.191668,38.018,-2022.079354019,-2035.2545329831,-2047.702429016,-1874.2959644471
OC12CC3(C1)OC=NC23,2.5375,68.17,-0.2547,0.0033,0.258,934.2335,0.125475,27.611,-1572.8707612791,-1582.87890232,-1591.768822323,-1462.369563924
CC1C2C3OC2C13C#C,2.0127,79.33,-0.2355,0.0298,0.2654,1047.8033,0.133973,30.987,-1708.105225869,-1718.267734124,-1727.750650132,-1592.4007238861
C(=Nc1nnon1)N,6.3169,59.02,-0.2513,-0.0575,0.1938,1009.0461,0.072218,23.917,-1049.434128929,-1054.859571743,-1060.78513923,-974.392837655
CN1CC1CC1CCC1,1.1849,90.43,-0.2197,0.0819,0.3016,1634.3653,0.217623,36.164,-2201.182972799,-2216.49356489,-2230.127452933,-2040.524981074
CC1C(C#C)C1(C)C#N,4.0515,84.65,-0.2617,0.0076,0.2693,1225.3811,0.144882,36.039,-1839.13475265,-1848.9038127621,-1858.979724775,-1718.1767453191
CCc1cc([nH]n1)O,2.6084,66.95,-0.2147,0.0433,0.258,1083.2568,0.131466,29.146,-1556.300131116,-1565.515100781,-1574.405648293,-1449.479901555
CCC(O)CC(=N)OC,2.5839,81.22,-0.2568,0.0214,0.2782,1698.6213,0.192366,38.679,-2007.0084703661,-2019.805261403,-2032.253157436,-1860.035194913
C(#N)C(=O)C(=N)N,5.7198,51.27,-0.2751,-0.1097,0.1654,712.308,0.066178,24.091,-1040.613862425,-1045.081098996,-1050.413670478,-975.037289398
OC1C2CC3OC1OC23,1.7193,64.92,-0.2519,0.0785,0.3304,832.7518,0.139386,26.238,-1680.6128015611,-1691.8690580031,-1701.3519740111,-1563.173237193
O=COC1CNCCO1,4.7901,70.35,-0.2304,0.0025,0.2329,1393.9522,0.148756,30.506,-1709.037076734,-1719.8214464081,-1729.897358421,-1586.687254441
N=C1OC=NC(=O)C=N1,3.0991,64.4,-0.2687,-0.0933,0.1754,946.4545,0.078093,25.546,-1287.316515739,-1293.5665053791,-1300.084441362,-1203.791930294
COCC1C(O)C1C#N,3.4514,73.51,-0.2576,0.0255,0.2831,1314.4814,0.145686,34.272,-1737.4563318351,-1747.259277433,-1757.335189446,-1616.806431423
CC1(C)C2CC(C=O)N12,3.1058,79.47,-0.2317,-0.026,0.2058,1118.0767,0.168975,34.266,-1903.1946364241,-1915.3086976691,-1926.569974183,-1767.8497302501
COC12CC(C1)C21CC1,1.0753,83.97,-0.2458,0.0981,0.3439,1141.8955,0.18211,33.361,-1990.231389742,-2003.525167907,-2015.380067935,-1848.4143557421
O1C=NC2=C1ON=N2,2.142,58.02,-0.2446,-0.0966,0.148,776.7583,0.049352,20.874,-1011.161100001,-1015.430671237,-1020.170246714,-949.112382572
CC1OCC11OC1C#N,2.6548,69.72,-0.2701,-0.0144,0.2557,1143.5417,0.12246,30.626,-1604.3428476651,-1613.198254673,-1622.088174676,-1495.764337886
OC1COC2(CC12)C#C,1.68,75.23,-0.2306,0.0295,0.26,1156.2761,0.134808,32.206,-1700.219947775,-1710.100704489,-1719.582992988,-1584.591374381
N=C1NC(=NO1)C1CC1,4.1591,73.41,-0.22,0.0044,0.2245,1282.607,0.12543,29.379,-1568.537811634,-1577.830592415,-1586.720512418,-1459.271551991
CC(C)NC(=O)C1CN1,3.5963,82.16,-0.2493,0.0214,0.2707,1618.2482,0.182187,36.464,-1950.965641576,-1963.251012778,-1975.105912806,-1811.068157607
Cc1c[nH]c(n1)OC,1.8886,67.73,-0.1942,0.0568,0.251,1031.2042,0.131091,28.946,-1566.0252655981,-1575.1611691291,-1584.051716641,-1459.076396692
CN=C1C(C)CN1C=O,3.6247,82.27,-0.2468,-0.0216,0.2251,1290.4483,0.158239,33.911,-1827.5703892891,-1838.4388451691,-1849.107753187,-1699.605616464
CC1=CCOCC1(C)O,1.6982,80.61,-0.238,0.0185,0.2565,1133.3526,0.181858,35.892,-1995.7107983301,-2008.599205681,-2020.4534782,-1853.653428383
C#CC1CC2=NCCN12,2.3071,79.26,-0.2241,0.0205,0.2446,1060.8603,0.137225,29.632,-1707.636476646,-1717.9301342821,-1727.41305029,-1591.6201026901
Cc1cc(on1)CC#N,0.9998,72.02,-0.2696,-0.0214,0.2482,1362.4246,0.112294,29.434,-1576.8636010461,-1584.941524403,-1593.238448401,-1475.166354961
O=C1OCC(O1)C1CN1,4.1799,64.46,-0.2629,0.0325,0.2954,1147.3897,0.126094,27.629,-1585.7629336841,-1595.201296553,-1604.091216556,-1476.5048316581
OC1CC2CCOC12,2.5283,66.54,-0.2386,0.0657,0.3043,821.1317,0.155718,27.478,-1704.3658997381,-1715.9578734951,-1726.034413017,-1583.572927274
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C1C2CC3C4C1C2N34,1.6889,69.02,-0.2235,0.0786,0.3021,668.8321,0.146502,22.727,-1671.5973797581,-1683.4516522771,-1692.934568285,-1556.210397329
C1CC11OC2=NCCC12,3.6844,77.26,-0.2417,0.0195,0.2611,1099.9992,0.14894,29.108,-1776.119043852,-1787.557905413,-1797.633817426,-1653.071431551
CN(CC=O)CC#C,2.3954,71.92,-0.2346,-0.0297,0.2049,1334.233,0.138347,32.398,-1619.593826401,-1628.884097146,-1638.367640663,-1507.444162903
CN=C1OC2C3CC3C12,2.2966,77.8,-0.2459,0.0267,0.2726,1109.8103,0.148128,29.66,-1769.042624859,-1780.170241956,-1790.246153969,-1646.644484373
O=CCC1OC11COC1,1.1938,70.13,-0.2568,-0.0335,0.2233,1524.3381,0.133224,30.766,-1658.868359693,-1668.4403819791,-1677.9232979871,-1544.455898741
CCCNc1ccco1,1.5659,84.33,-0.178,0.0406,0.2186,1756.1497,0.171427,33.771,-1942.502427693,-1954.4545916161,-1965.716495639,-1808.4401499151
CC([NH3+])C1=CC(=O)O[CH-]1,4.9624,74.1,-0.2376,-0.0092,0.2283,1370.4554,0.147546,32.859,-1776.0688431321,-1786.5520084861,-1796.627920499,-1654.1105864551
CC1(CN1)C1(C)CO1,2.3388,70.67,-0.2395,0.0765,0.316,915.6692,0.164082,32.127,-1750.421922793,-1761.977501028,-1772.646409046,-1623.776173886
CC12OC1CC2C1CO1,2.3824,75.42,-0.2469,0.0787,0.3256,1215.0044,0.157911,31.993,-1825.6251113891,-1837.1806896241,-1847.849597642,-1697.092442919
N#CCC1CC2CN2C1,4.1293,78.27,-0.2388,0.0293,0.2682,1261.0105,0.161461,30.723,-1863.4281360761,-1875.2340904021,-1885.90299842,-1734.658269204
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OC1C2CCCC12O,1.0586,66.8,-0.2423,0.067,0.3094,848.0336,0.154562,30.059,-1706.1612029871,-1717.354708529,-1727.430620542,-1585.4397665491
NC(=O)C12CC(N1)C2=O,3.6647,67.14,-0.2508,-0.0137,0.2371,1031.9577,0.112656,29.755,-1494.846292219,-1503.1482362891,-1511.444532778,-1392.1927224181
c1c(c(cnc1F)O)O,3.8499,63.5,-0.2326,-0.0188,0.2138,1098.6386,0.089437,28.018,-1409.8106651021,-1416.7640923311,-1423.875024319,-1319.830267065
CCC1CC1N(C)C=O,3.8402,84.31,-0.2357,0.0286,0.2643,1503.4855,0.193134,36.926,-2060.6724125371,-2073.7810755471,-2086.22897158,-1913.4933141321
CC1CC1C1=CN=CN1,3.7663,81.68,-0.2123,0.0312,0.2436,1230.1045,0.161622,31.23,-1884.8475282821,-1896.5750439831,-1907.243952001,-1756.1968881201
OC1C2CC3OC3C12O,1.8964,66.23,-0.2294,0.066,0.2954,939.8907,0.136186,30.231,-1660.8406204801,-1671.279860204,-1680.762776212,-1544.1597144931
O1C2C1C1C3C4C2C1N34,1.923,67.85,-0.2417,0.0777,0.3195,800.8839,0.127927,23.518,-1624.8749421451,-1635.7201801921,-1644.609472686,-1513.849774775
CC(C#N)N1C=CN=N1,2.7217,71.13,-0.2733,-0.0191,0.2542,1145.2609,0.113595,28.506,-1521.445143711,-1529.730145038,-1538.027069036,-1419.1260362071
CC1CNC2=C1C=CN2,1.5145,82.03,-0.17,0.0546,0.2246,1100.4588,0.162795,31.107,-1883.374764659,-1895.3093583301,-1905.978266348,-1753.997469075
CCc1nc(co1)OC,0.8386,75.92,-0.2062,0.0096,0.2158,1421.4664,0.147153,32.292,-1770.9126016791,-1781.14037087,-1791.215655374,-1649.931376515
CCC12NC3(C)C1OC23,1.4174,79.26,-0.2312,0.062,0.2932,1189.058,0.169461,33.395,-1863.4777092871,-1875.8145362271,-1887.07644025,-1728.0254990741
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Cc1ccccc(=O)n1,4.8851,81.85,-0.2437,-0.0745,0.1692,1099.1808,0.12494,29.464,-1706.040721259,-1715.329109477,-1724.21902948,-1596.923808758
CC1(OC(=O)C=C1)C#C,4.6001,73.76,-0.272,-0.0505,0.2216,1084.1993,0.110792,30.923,-1619.5894338381,-1627.7890939411,-1636.086017939,-1517.3010742751
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CC12C3C4C5C(C1N34)N25,0.2275,72.21,-0.2097,0.0525,0.2623,808.4976,0.13826,25.981,-1688.3600276751,-1699.6576997111,-1709.140615719,-1570.9367785411
C#CC#CC1=CCOC1,1.0977,100.1,-0.2281,-0.0529,0.1752,1747.3209,0.111459,30.528,-1632.198599684,-1640.1748665831,-1648.471790581,-1531.0516789921
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CC(C=O)C1(C)COC1,3.3252,78.12,-0.2449,-0.0323,0.2125,1218.1224,0.17986,36.0,-1979.8316830851,-1992.198002948,-2004.052902976,-1839.248331779
CC1COCOC11CC1,1.6717,77.69,-0.251,0.0824,0.3334,1081.0645,0.183501,33.046,-1982.2551228431,-1995.693855587,-2007.548755615,-1839.719591038
CC1(C)CC(O)CCO1,1.6466,81.7,-0.2466,0.077,0.3236,1254.4302,0.205282,37.714,-2123.9855606011,-2138.4358378531,-2151.4767298911,-1968.694025844
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CNC(=N)C(=O)C=O,2.1499,61.9,-0.2355,-0.119,0.1165,1061.4072,0.105119,29.512,-1373.194887443,-1379.995202476,-1387.699757978,-1281.119864364
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CC(C=O)C(=O)CC=O,0.5967,70.45,-0.254,-0.0398,0.2141,1199.8339,0.130806,34.005,-1708.7653653371,-1717.5184883781,-1727.001404386,-1595.4259447751
CC(C(O)C#N)N1CC1,4.9266,76.08,-0.2533,0.025,0.2783,1252.4959,0.158128,34.794,-1796.471043249,-1807.344519201,-1818.013427219,-1668.851400374
CC1C2C1C1(C)NC21C,1.7338,87.37,-0.1943,0.0802,0.2746,1253.9839,0.192699,36.524,-2060.7207307301,-2074.4500001411,-2086.897896174,-1912.1303645841
ON=C1CN2CC(O)C12,1.3743,71.67,-0.2333,-0.0153,0.218,1109.4513,0.135584,31.098,-1574.866867408,-1584.8486530711,-1594.331569079,-1458.872456267
CC1CC11CC=CC1,0.1525,79.93,-0.231,0.0329,0.2639,1001.7731,0.177783,30.323,-1942.816809702,-1955.687019292,-1966.949550824,-1809.952446605
CC1(OCCCO1)C#C,1.5759,76.67,-0.2578,0.0402,0.298,1067.1963,0.158209,33.903,-1844.6662444851,-1856.110126118,-1866.779034136,-1715.6754944451
COCCCC(=O)CO,4.7057,77.65,-0.2449,-0.0093,0.2356,2373.0081,0.178279,38.083,-1932.8023935711,-1944.2920833611,-1956.146983389,-1794.0413284011
CN(C)c1c[nH]cc1N,1.6079,83.34,-0.1717,0.0587,0.2304,1214.6276,0.171924,36.144,-1885.680232725,-1897.476146907,-1908.737423421,-1750.312108718
CCOCC(CO)CO,2.7904,79.68,-0.2494,0.0648,0.3142,1937.8172,0.203786,39.505,-2052.1144447951,-2065.5349797781,-2078.5758718161,-1898.968363309
CC1OC1CN1CC1,1.8081,72.53,-0.234,0.0907,0.3247,1185.3015,0.164466,30.723,-1742.311996477,-1753.902715216,-1764.572250743,-1616.201512747
C1COC(=O)OC=N1,3.5618,55.99,-0.274,-0.016,0.258,802.9535,0.096612,23.717,-1320.0567978141,-1327.470816649,-1334.582376146,-1232.1848300171
O=CC1NC(=O)NC=C1,4.6515,68.87,-0.2219,-0.039,0.1829,1110.5618,0.11348,29.298,-1550.832645199,-1559.095056202,-1567.3919802,-1448.746971043
C#CC1CCC11CN1,1.0726,74.52,-0.2409,0.038,0.2789,934.0943,0.141997,29.424,-1656.672705702,-1666.9814235541,-1676.464967071,-1543.1701328
CN1CC2(O)CC2C1=O,4.3585,73.18,-0.2354,0.0266,0.2621,1118.4066,0.147822,32.199,-1767.571116254,-1778.211158858,-1788.286443362,-1645.0775944
CC1C2CC1(O)C2(C)C,1.2125,86.29,-0.2505,0.0749,0.3253,1175.6757,0.203848,38.708,-2133.8725924051,-2147.9796222341,-2161.020514272,-1979.4721204281
CCC1CN2N=CN=C12,3.6869,77.63,-0.2528,0.02,0.2728,1195.7008,0.150104,29.079,-1748.678702791,-1759.669522926,-1769.745434939,-1626.3251154441
CC1(O)CC(=O)C1C#C,3.3109,75.3,-0.2395,-0.0258,0.2137,1135.8534,0.131672,35.226,-1720.1195131831,-1729.3464055191,-1738.829321527,-1605.276581057
Cn1c2c(nn1)ocn2,3.1528,65.69,-0.2501,-0.0401,0.21,950.2949,0.092082,24.212,-1333.979339997,-1341.370768508,-1348.481072987,-1243.323742276
CC12CC(CC1)C2C#N,4.0674,82.61,-0.2964,0.0261,0.3225,1062.1206,0.173082,31.826,-1991.0584466041,-2003.8194696281,-2015.081373651,-1855.2353785721
CC1N2C3CC2(C3)C1=O,2.6667,78.84,-0.2158,-0.0247,0.1911,1020.8127,0.146874,30.401,-1723.718277298,-1734.872877282,-1744.948789295,-1600.946141448
OC1=NC(=N)C=CN1,4.9742,64.41,-0.2103,-0.0115,0.1987,846.298,0.098756,24.846,-1335.478458998,-1342.9809566021,-1350.09188859,-1247.021652813
CCCOC(=O)CN,1.9911,69.18,-0.2445,0.0177,0.2622,1601.0586,0.164024,33.692,-1747.339598585,-1757.901830073,-1768.5713656001,-1623.028183158
CCC(C)C(O)CC=O,3.0139,83.39,-0.2479,-0.0163,0.2316,1781.761,0.201982,40.333,-2122.3546647101,-2135.6685231631,-2148.709415201,-1969.4614693511
CC1(C)C2(O)COC12C,1.2975,79.15,-0.2168,0.0614,0.2782,1087.3813,0.179383,37.765,-1964.4426523691,-1976.880508258,-1988.735408286,-1822.703429485
CCC1(O)C(O)C1C=O,3.6927,73.95,-0.2421,-0.0223,0.2197,1292.841,0.155537,36.963,-1802.7524083391,-1813.2418487831,-1823.910756801,-1675.0681320371
OC1CC1C1(CO1)C=O,3.3796,68.83,-0.2411,-0.0425,0.1986,1100.5962,0.133546,32.212,-1661.2284210421,-1670.9033548041,-1680.3862708121,-1545.9989433721
OC1=C2CCN2C(=O)N1,4.074,68.92,-0.1853,0.0377,0.223,1066.0142,0.113595,29.239,-1520.3626906861,-1528.6596146841,-1536.956538682,-1417.6131120081
CC#CC1C2N1CC2=O,2.5626,79.05,-0.2385,-0.0263,0.2121,1299.1793,0.122566,30.887,-1640.309153509,-1649.0773367661,-1657.967256769,-1532.96056137
CCNC1(CNC1)C#N,3.5469,80.27,-0.2367,0.0263,0.263,1341.6591,0.171492,34.718,-1863.325852109,-1875.130551417,-1886.39245544,-1728.484835662
CC1CC(C1)C1CC1O,1.3481,86.78,-0.2493,0.081,0.3303,1543.6091,0.205385,36.618,-2147.1067572151,-2161.5444842871,-2174.585376325,-1992.8857528121
CC1C(C)C2OCOC12,1.3171,76.59,-0.248,0.0638,0.3118,1048.815,0.183489,32.735,-1982.8537664291,-1996.1431520311,-2007.9974245501,-1840.685327389
CC1C(O)C=CC1(C)O,2.3769,79.17,-0.251,0.0043,0.2552,1125.1977,0.180946,37.53,-1993.2264901991,-2005.824360883,-2017.679260911,-1851.439576631
OCC12CC3C(C1)C3C2,1.2763,80.4,-0.2547,0.0751,0.3298,1064.5379,0.185468,31.251,-2044.826555269,-2058.749724961,-2070.60399748,-1902.107790836
CC1(CN=CO1)C1CC1,1.8667,77.84,-0.2469,0.026,0.2729,1092.8604,0.171551,32.468,-1931.79900668,-1944.253805312,-1955.515081826,-1796.4584930691
O=C1OCOC2CNC12,4.4367,64.5,-0.2377,-0.0016,0.2362,991.1418,0.1265,27.142,-1573.6852679611,-1583.3984797721,-1592.2883997751,-1463.768908994
CNC(=O)C1NC1C,4.5398,71.17,-0.2391,0.0253,0.2644,1140.3905,0.15345,31.947,-1668.560863707,-1678.867699032,-1688.944238554,-1549.286463023
CCNc1ccn(n1)C,1.3909,85.53,-0.1851,0.0354,0.2206,1641.5101,0.171945,34.182,-1892.062626764,-1903.813360298,-1915.075264321,-1757.74056026
OC(CC1CC1)C=O,2.1693,69.4,-0.2645,-0.0371,0.2274,1243.0655,0.152091,30.967,-1707.766371009,-1718.3913533971,-1728.467892919,-1588.5798215851
CCC1(O)C(C)CC1=O,2.1646,78.82,-0.2437,-0.0262,0.2175,1205.091,0.179589,37.76,-1996.8980453581,-2009.1394909301,-2020.994390958,-1855.8359046851
CC1C2CCC(=O)CC12,2.9319,81.29,-0.2332,-0.0092,0.224,1107.2371,0.184125,32.872,-2054.4067351721,-2067.7802069801,-2079.635107008,-1912.5087525111
CC1=C(CC(=O)N1)C#C,3.1401,83.89,-0.2056,-0.0231,0.1825,1251.0489,0.122999,32.696,-1697.081775266,-1705.802895348,-1714.692815351,-1588.4624774021
ON=C1CC2OC12C#C,1.875,74.09,-0.2499,-0.0137,0.2363,1152.4019,0.097967,30.714,-1419.764840369,-1427.091635453,-1434.795563446,-1323.928528344
CCc1ccc2n1CC2,1.9609,88.29,-0.1875,0.0541,0.2416,1224.5964,0.172535,31.849,-1985.0192999881,-1997.4144852651,-2008.676389288,-1850.514628365
C#CC1=CC=CCOC1,1.4048,93.2,-0.2125,-0.0522,0.1603,1237.2275,0.13599,31.168,-1768.940340892,-1778.9171064831,-1788.400022491,-1653.7158832941
N=C1CC2N=COC2O1,2.4682,65.47,-0.2688,0.0009,0.2697,958.4723,0.115732,25.392,-1539.381233458,-1548.554787529,-1556.851084018,-1435.82844326
C#CC1CCC1C#N,4.0462,70.95,-0.2705,0.0186,0.289,923.9894,0.118577,28.251,-1557.880198778,-1566.3729055841,-1574.669829582,-1458.015278973
CCOC12CC1(O)CC2,1.8567,80.33,-0.2212,0.0786,0.2998,1411.3475,0.180086,36.201,-1961.4764173261,-1973.9487862101,-1985.803058729,-1820.7255211171
CC12OC1CC(=O)C=C2,3.8244,75.23,-0.2449,-0.063,0.1819,1110.699,0.135557,30.36,-1750.7758378691,-1760.9333260521,-1770.41624206,-1634.970306937
C1C2CC34CC1C23CO4,1.7105,77.53,-0.2281,0.0595,0.2876,882.2301,0.161492,27.896,-1853.2198196641,-1866.0322984261,-1876.701206444,-1722.9903668581
OC1C2N3CC3C12C=O,3.8876,71.47,-0.2375,-0.0324,0.2051,1033.8396,0.123067,29.953,-1566.675992431,-1575.986970973,-1584.876263467,-1457.1260987201
CC(CO)(CO)OC=N,2.2625,73.82,-0.253,0.024,0.277,1320.8808,0.168033,38.37,-1814.6587641051,-1825.7054325411,-1836.967336564,-1680.361170452
CNC1(CCC1=O)C#N,4.383,73.76,-0.2494,-0.0461,0.2033,1089.3952,0.134806,32.933,-1692.148927017,-1701.4781033201,-1710.961019328,-1577.1177421911
c1c(nc(nc1F)F)N,4.9897,60.04,-0.2512,-0.019,0.2323,1072.2575,0.0781,26.577,-1291.8301879761,-1298.080805125,-1304.5987411081,-1208.178845713
c1c2c(on1)OCOC2,3.7762,62.81,-0.235,-0.002,0.233,969.0151,0.103837,24.474,-1440.3628232941,-1448.8172520511,-1456.521180044,-1343.105203384
CC12C3CC1N=COC23,2.145,74.39,-0.2396,0.0201,0.2597,924.4678,0.149951,28.669,-1791.8224565771,-1803.3284616011,-1813.404373614,-1668.5420384371
OC1C2C3C2C1C3C=O,1.8915,71.89,-0.2446,-0.0186,0.226,1057.5373,0.135638,29.309,-1705.6271928281,-1715.9553634591,-1725.438279467,-1589.7545184331
Cc1cc2c([nH]1)CCN2,1.8641,85.37,-0.1593,0.0486,0.2079,1243.2808,0.16243,31.349,-1886.031637765,-1897.7829988081,-1908.451906826,-1756.9329561771
OC12CC3OC1C23C#C,1.1763,73.41,-0.2245,0.0265,0.251,998.0432,0.110861,30.059,-1541.454523194,-1549.984253031,-1558.281177029,-1438.6986694261
NC1=[NH+]C(=N)C(F)=N[N-]1,4.4302,66.62,-0.2295,-0.0482,0.1813,1068.6346,0.090704,28.165,-1281.94441119,-1288.875875604,-1295.986807592,-1191.29446105
c1conc1C2(CC2)O,2.1091,70.78,-0.2547,-0.0123,0.2425,1130.8274,0.124284,29.475,-1609.935207873,-1619.3158399141,-1628.205759917,-1500.7517794181
CCC(O)CC(F)(F)F,2.8438,61.42,-0.2769,0.0604,0.3374,1503.1077,0.141918,35.437,-1661.5126826191,-1671.255387353,-1681.331299366,-1540.8784699321
CC1CN1CC#CCO,1.0186,83.93,-0.2263,0.0297,0.256,1588.179,0.168956,36.517,-1880.404137053,-1891.672943675,-1902.934847698,-1747.3075956261
N=C1NC=NC1CC=O,5.4278,72.69,-0.2411,-0.0232,0.2179,1286.7425,0.124381,30.038,-1596.335832825,-1605.252735715,-1614.142655718,-1487.674491858
O=CC1CC2OC(=O)C12,5.2249,64.79,-0.2636,-0.0368,0.2268,991.8286,0.112065,27.396,-1568.9733028801,-1577.5795888151,-1585.8758853041,-1466.571991697
Cc1c2c(on1)C=CC2,3.7097,78.03,-0.2214,-0.0331,0.1883,1072.1285,0.125673,27.873,-1681.527082174,-1691.225861278,-1700.115781281,-1571.839136483
CC1CC2(C)CC12C=O,2.9472,84.94,-0.2391,-0.0217,0.2173,1193.5584,0.180858,35.474,-2038.7453655501,-2051.5245863351,-2063.379486363,-1897.2514986851
CC#Cc1c(nc[nH]1)C,3.4066,90.8,-0.201,0.002,0.203,1474.7057,0.136046,32.541,-1761.5633450881,-1770.7908649331,-1780.273780941,-1647.9647633091
CC1CC2(CC2(C)O)O1,2.7982,79.26,-0.2256,0.071,0.2966,1228.2172,0.179929,36.617,-1971.1607637231,-1983.8307979421,-1995.68569797,-1829.6763094931
CC1C(CC=O)C1(C)C,2.6874,87.27,-0.2416,-0.0171,0.2245,1472.7822,0.202257,39.483,-2168.283303438,-2181.8230651311,-2194.863957169,-2015.4076783311
N=C(OC=O)C1CCC1,4.3606,75.06,-0.2679,-0.0225,0.2455,1496.3118,0.146998,31.654,-1762.525943894,-1772.872939795,-1782.948851808,-1641.552248838
NC(=O)C1C2CC2C1O,2.7615,70.93,-0.2338,0.0325,0.2663,1071.3965,0.148402,32.366,-1751.1466956881,-1761.892159804,-1771.968071817,-1628.902922416
COCC1OCC2CC12,0.7962,79.24,-0.2488,0.0871,0.3359,1415.5048,0.183004,32.839,-1974.2192425891,-1987.3454758511,-1999.200375879,-1832.7291407781
CCC(CC)CC1CC1,0.1332,96.53,-0.2684,0.0911,0.3595,1759.7583,0.251079,41.498,-2465.795987991,-2482.7117481041,-2498.124624162,-2286.773317872
CC1OC2COC1(C)C2,1.3004,77.23,-0.2365,0.0824,0.3189,998.8202,0.183388,32.842,-1997.7163170941,-2011.28557171,-2023.140471738,-1854.892131149
OC12C3OCC1COC23,2.6237,66.32,-0.2221,0.0658,0.2879,890.7099,0.137418,28.149,-1666.5220869661,-1677.233665596,-1686.716581604,-1549.6723810581
CCNc1c(nco1)N,1.6991,76.97,-0.19,0.0227,0.2127,1407.8687,0.148875,32.835,-1717.148885577,-1727.4155603261,-1737.491472339,-1595.398334379
CC1C2NC2(C)C1CO,2.4944,82.03,-0.2208,0.0682,0.289,1255.358,0.1932,37.156,-2024.778270228,-2038.117229041,-2050.565125074,-1876.802235393
COC12CCC1OCC2,2.2261,77.4,-0.2389,0.0792,0.3181,1121.9395,0.183114,32.747,-1978.0508125431,-1991.3866338111,-2003.241533839,-1835.938221804
CC(CO)CC1CO1,2.6943,71.71,-0.2635,0.076,0.3395,1362.7873,0.175187,33.58,-1820.584959101,-1832.439859129,-1843.702390661,-1688.546397848
C1C2C3C4C1C1C2C3N41,1.9617,75.22,-0.2105,0.0599,0.2704,748.1192,0.152924,23.261,-1810.7864060661,-1823.6509680751,-1833.726880088,-1686.3494888391
c1c(nc(cn1)N)C#N,5.5379,77.06,-0.2463,-0.0751,0.1712,1138.2816,0.091784,27.395,-1433.573175914,-1440.546683431,-1447.657615419,-1343.400132614
CCC12CC(CO1)C2=O,2.3872,75.33,-0.2239,-0.0172,0.2067,1065.4553,0.159103,31.737,-1859.3512101031,-1871.0341726651,-1881.7030806831,-1730.457723958
CC1(CC=CCC1=O)C,2.5913,83.08,-0.2339,-0.0102,0.2237,1106.0865,0.181955,35.182,-2066.2641452361,-2079.2341287571,-2091.089028785,-1924.5211572981
[NH3+]CCCOCC([O-])=O,3.5471,71.53,-0.2412,0.0044,0.2457,1205.089,0.171098,34.886,-1830.4142600771,-1842.2315095651,-1853.4934135881,-1695.26576422
COC1C=CC(=O)C1C,3.9061,78.91,-0.2376,-0.0493,0.1883,1254.7101,0.158309,33.21,-1876.6729685391,-1887.7798778391,-1898.448785857,-1749.1273717261
Cc1c(cc[nH]c1=O)F,3.5724,72.26,-0.2179,-0.0326,0.1854,1074.593,0.113127,29.205,-1596.4393718101,-1604.8712102431,-1613.168134241,-1493.8592205621
CCCC(C)CC=O,2.8442,79.88,-0.2471,-0.0191,0.228,1643.7668,0.197328,36.058,-2028.6405881231,-2041.6789701251,-2054.127493667,-1884.5996622271
CC12CC(=O)C1OCO2,2.4019,67.65,-0.2361,-0.0428,0.1932,1003.0348,0.134841,30.128,-1688.5790283161,-1698.696983432,-1708.17989944,-1572.705726412
CCC1(O)CC2NC12C,0.6587,82.2,-0.2209,0.0694,0.2904,1195.7898,0.192526,37.612,-2029.8636031641,-2043.286648183,-2055.734544216,-1881.5229856
OCC(C#N)C1CN1,1.9796,64.29,-0.2617,0.0152,0.2769,1020.3437,0.13076,29.47,-1524.26956172,-1533.260510672,-1542.151058184,-1417.759321605
C#CC1C2C3CC2C13,0.7361,75.26,-0.2523,0.0486,0.3009,890.9711,0.130744,25.923,-1618.493803124,-1628.6801567211,-1637.570704233,-1511.041672
CN1C2CC1C2OC=O,3.2415,75.77,-0.2197,0.0016,0.2213,1279.1936,0.14635,31.027,-1707.3107994751,-1717.9979052541,-1728.073817267,-1585.490594778
CN=C(c1cocn1)N,1.4836,74.97,-0.22,-0.0158,0.2041,1302.3991,0.125392,30.516,-1601.680326978,-1610.65872575,-1619.548645753,-1492.418459898
CC(C#N)C1COC1=O,6.2515,68.74,-0.2875,-0.0084,0.279,1217.6344,0.123815,30.669,-1648.731579307,-1657.485329857,-1666.37524986,-1540.398425547
C1C2C3CC1COC23,1.4781,69.28,-0.2176,0.0811,0.2986,716.3825,0.158143,24.452,-1765.561204927,-1777.8974043581,-1787.973316371,-1644.0748350181
CCC12CCC1C1CC21,0.2588,88.08,-0.2296,0.0848,0.3145,1135.9008,0.206724,34.207,-2186.0656534801,-2201.2444686811,-2214.285360719,-2030.7283105661
CC1CC(C=O)C1(C)O,1.7216,79.03,-0.2447,-0.0256,0.2192,1229.0274,0.179289,37.401,-1991.51903821,-2003.8696703481,-2015.7239428671,-1850.508980784
c1cc(oc1CCO)N,1.6779,77.13,-0.1797,0.0384,0.218,1538.9734,0.147645,33.687,-1765.0799055241,-1775.2461788331,-1785.322090846,-1643.7692381351
Cc1c[nH]cc(c1=O)O,6.9538,76.63,-0.1981,-0.0087,0.1895,1109.0666,0.12514,31.541,-1661.6639122881,-1670.678079073,-1679.567999076,-1552.333646727
C1OC1C#CC1CO1,0.6761,69.47,-0.2554,0.0008,0.2561,1392.061,0.105704,26.592,-1405.6490254141,-1413.2255690801,-1420.930124582,-1313.233264948
C1C2C3OCC(C=C3)N12,0.539,73.97,-0.2201,0.0028,0.2229,834.4353,0.151481,26.823,-1777.606867691,-1789.758579476,-1799.834491489,-1653.516335432
CC(C)(C)C1CCCO1,1.4346,88.43,-0.2376,0.077,0.3147,1328.9945,0.228437,38.95,-2303.0565489131,-2318.8892284921,-2333.115485031,-2135.5894570291
CC1OCCCC(=O)O1,3.5123,71.95,-0.2592,0.013,0.2721,1121.3783,0.159622,32.084,-1836.1170618691,-1847.5904364251,-1858.259344443,-1707.5618030751
CC1CC2CC12C#N,4.3167,73.6,-0.2681,0.0194,0.2875,926.2679,0.142985,28.578,-1699.788221583,-1710.1885557491,-1719.672099266,-1586.108063634
C1C2CC1N=COC2,2.4492,68.42,-0.2399,0.0288,0.2687,760.497,0.145321,25.18,-1646.648876936,-1657.7275483311,-1667.211091848,-1532.134759526
CC1CC([NH3+])(C1)C([O-])=O,4.7951,74.91,-0.2492,0.0202,0.2694,1262.344,0.171025,34.961,-1895.4737656881,-1907.4817779121,-1918.743054426,-1760.299541962
CC1C(CO)C2CC12C,1.0613,85.69,-0.242,0.0756,0.3176,1313.4685,0.204661,37.817,-2147.2128062361,-2161.4076873251,-2174.447951854,-1992.735778161
N=C1OC(=O)C=C1,2.3239,52.72,-0.2894,-0.0955,0.1939,625.2566,0.068242,19.278,-1109.352453303,-1114.944186002,-1120.277384993,-1042.823949123
CC1OC1C(CO)C#C,1.5934,77.47,-0.2605,0.0377,0.2982,1347.9623,0.156099,36.313,-1822.3909300031,-1832.9801443781,-1843.649052396,-1695.1973657391
CC1CC2C1C1CC21O,1.1963,81.9,-0.2313,0.0796,0.3109,1201.5778,0.182336,33.789,-2004.4300358851,-2017.8474333231,-2029.702333351,-1862.1160147571
CC1OC2C3CC3C2=C1,1.3633,82.0,-0.2273,0.0043,0.2316,1089.3889,0.159923,30.207,-1879.6366935461,-1891.799072984,-1902.467981002,-1750.370467055
CC(CNC=O)C1CC1,3.4867,83.25,-0.2477,0.0317,0.2794,1529.9405,0.193559,36.903,-2063.33116817,-2076.463049013,-2088.9109450461,-1916.612661371
OC12CC1C(C=C2)C#C,1.8811,79.44,-0.2382,0.0086,0.2467,1139.8576,0.134843,32.301,-1757.704792247,-1767.6846953831,-1777.167611391,-1642.175992784
CCC12CC(C1)(C2)OC,1.1809,86.97,-0.2452,0.0883,0.3335,1448.5681,0.205094,36.167,-2135.26879993,-2149.7510801411,-2162.791972179,-1980.8118521431
CN=C(C=O)NC1CC1,2.781,82.5,-0.2275,-0.0665,0.1609,1505.1526,0.156933,35.086,-1803.772110464,-1814.412780577,-1825.081688595,-1676.418531405
c1cncc2c1non2,1.991,68.95,-0.2704,-0.1065,0.1638,907.0952,0.081005,22.064,-1318.344325753,-1325.4872607,-1332.004569174,-1233.795018111
CCC1N2CC2C11CC1,1.5001,86.11,-0.2226,0.084,0.3066,1232.1374,0.194217,34.455,-2066.079030081,-2080.0900510331,-2092.537947066,-1917.671269054
CC1=C(C(=O)OC1)C#C,5.1666,78.29,-0.252,-0.0551,0.197,1144.1222,0.111117,30.806,-1629.5084686011,-1637.5299161481,-1645.826840146,-1527.5646114791
c1c2c(coc2[nH]n1)N,2.275,68.82,-0.1949,0.021,0.2159,1003.5281,0.104699,27.185,-1456.779713752,-1464.885247505,-1472.589175498,-1359.499503518
CC1CN2C(C3CO3)C12,1.2777,78.35,-0.2258,0.0793,0.3052,1099.0458,0.171302,31.969,-1876.1489985241,-1888.680980763,-1899.942884786,-1740.6252522851
C1OC1C12CN(C1)C2,2.0435,68.09,-0.2306,0.0837,0.3143,906.1738,0.143504,25.77,-1581.231063686,-1592.130267507,-1601.613811024,-1467.170007774
C#CC12CC3C(O1)C3O2,1.7902,69.01,-0.2467,0.0242,0.2709,917.9231,0.113046,26.958,-1576.6138524641,-1585.8652176511,-1594.162141649,-1473.0830250811
CC1C2OC2C1(O)C=O,2.866,69.32,-0.257,-0.0454,0.2116,1061.4863,0.133457,31.906,-1664.7060759201,-1674.490196248,-1683.973112256,-1549.0047114821
OCC1(CCO1)C=O,2.7551,60.51,-0.243,-0.033,0.21,906.9255,0.128413,29.344,-1521.3177593841,-1530.244702418,-1539.13524993,-1415.106841062
NC(=O)C12CC1C1NC21,3.953,72.84,-0.2169,0.0201,0.237,1074.4119,0.136643,30.824,-1655.605312893,-1665.834964611,-1675.317880619,-1539.387508548
CC1OCC1COC=N,3.0286,78.36,-0.2504,0.0181,0.2686,1651.7635,0.169554,34.087,-1859.5476204201,-1871.106963709,-1882.368867732,-1726.2107430461
CC12OC3C1CC23C#N,4.4522,74.19,-0.2557,0.0104,0.2661,986.0365,0.123494,29.347,-1632.2632331111,-1641.6972034171,-1650.58712342,-1522.830056074
N#CC1NCCN2CC12,3.646,76.21,-0.2352,0.0187,0.2539,1113.0981,0.150855,29.643,-1737.709845471,-1748.899585959,-1758.975497972,-1614.704903782
C1CCC(CC1)(C=O)O,2.2472,78.88,-0.2653,-0.0347,0.2307,1215.6429,0.183274,34.011,-2011.5158675131,-2024.733717089,-2036.588617117,-1869.388216558
NC1=CC(=N)OC1C#C,4.9958,78.38,-0.2205,-0.0078,0.2127,1142.8379,0.112675,31.336,-1556.951485458,-1565.144870471,-1573.44116696,-1454.360039048
CC1NC(=O)CC=C1,3.7181,71.16,-0.2381,0.0118,0.2499,952.6464,0.143693,28.455,-1684.95579135,-1695.318474976,-1704.802018493,-1571.434393178
CCCC(=O)CC(C)O,3.3911,83.65,-0.2501,-0.0218,0.2283,2024.3034,0.202641,39.676,-2135.1106676621,-2148.582658383,-2161.623550421,-1982.2864982931
O=C1CC2(CC1O2)C#N,2.5676,66.38,-0.2588,-0.0419,0.2169,1042.1941,0.101195,27.047,-1498.0685509341,-1506.0856059181,-1513.789533911,-1401.5049559781
c1c(nnnn1)C2CC2,5.8016,74.86,-0.2515,-0.0832,0.1683,1154.3532,0.112792,27.051,-1474.895271073,-1483.6276863171,-1491.9246103151,-1371.7691869951
CC(C)(C)NC(=O)C#C,3.5794,83.99,-0.2553,-0.0233,0.232,1402.5348,0.16727,39.304,-1930.18630855,-1941.303885503,-1952.565789526,-1796.026766877
O=C1NC2CN3C2C13,3.9028,60.59,-0.2443,0.0032,0.2474,705.7755,0.110365,22.539,-1403.451488896,-1412.409179871,-1420.113735373,-1307.947129132
c1cc([nH]c1)CC(=O)N,3.3892,75.72,-0.1917,0.0202,0.2119,1305.6389,0.137871,31.46,-1738.3969678261,-1748.198658406,-1757.681574414,-1623.204513187
CC1OC(=O)C(C)=C1C,4.9794,79.72,-0.2595,-0.0281,0.2315,1205.629,0.15769,34.355,-1910.567239665,-1921.464560959,-1932.133468977,-1782.6696103031
C(CC(=O)C#N)C=O,1.5328,61.27,-0.2711,-0.0985,0.1725,1355.1387,0.09234,27.752,-1366.193142021,-1372.3910484141,-1379.501980402,-1280.7320638021
Cc1c(cco1)CO,1.7544,68.09,-0.211,0.0237,0.2346,985.7206,0.130151,28.845,-1603.4109968001,-1612.563215565,-1621.453135568,-1497.189410825
CC#CCc1nc[nH]n1,2.4457,78.16,-0.2402,0.0086,0.2488,1551.8754,0.125274,30.213,-1631.0791236281,-1639.7243151211,-1648.614235124,-1524.7709414111
CC1(C=CC2CN12)C#N,4.9547,77.31,-0.2476,-0.0179,0.2297,1012.3809,0.136447,30.521,-1733.7446161001,-1743.9328522241,-1753.415768232,-1617.5964652541
CC(=O)c1cocn1,2.347,60.55,-0.2522,-0.0488,0.2034,917.1143,0.095721,24.613,-1383.0430136891,-1390.204146397,-1397.315705894,-1295.730156411
OCC1CC(CC#N)O1,5.018,72.71,-0.2646,0.0232,0.2878,1457.786,0.147193,32.515,-1745.7902788641,-1756.0738963561,-1766.149808369,-1624.7601079981
Cn1ccc2c1[nH]cc2,3.3732,81.86,-0.1747,0.0495,0.2242,1047.6464,0.138306,30.08,-1765.831033797,-1775.8454499281,-1785.328365936,-1651.107328381
C#Cc1conc1CO,2.9493,71.86,-0.252,-0.0339,0.2181,1193.1074,0.099676,30.013,-1472.2233377511,-1479.435298688,-1487.139226681,-1376.8545199311
CC1CC2(CC2O)C1=O,2.69,78.02,-0.2312,-0.0176,0.2136,1233.3586,0.157142,34.373,-1858.4218692741,-1869.4333972061,-1880.1023052241,-1730.5782056861
CC1(CCC1)OC,1.0526,67.28,-0.242,0.0837,0.3257,798.1851,0.170559,29.589,-1729.619371934,-1741.547690515,-1752.217853551,-1605.051932835
O=C1OC2CCC1OC2,4.3454,66.81,-0.249,0.007,0.2561,905.7259,0.139192,27.039,-1715.1534069571,-1725.964132009,-1735.447048017,-1598.379002129
CC12CC(O)CC1CO2,2.8522,77.43,-0.2415,0.0664,0.3079,1172.7867,0.182862,33.793,-1985.8601620481,-1999.089306786,-2010.944206814,-1843.837305096
OCC12OC(=O)C1C2O,4.1782,61.94,-0.2762,-0.0025,0.2737,1113.6761,0.110715,30.898,-1495.7003319681,-1503.704836772,-1512.001133261,-1393.4238950761
CCCC12COC1C2C,1.8393,86.0,-0.2274,0.0749,0.3023,1519.2664,0.204638,36.613,-2142.276820442,-2156.5413550301,-2169.582247068,-1988.2798367521
C1CC(=O)OC1,4.3159,45.82,-0.2646,0.0149,0.2795,499.82,0.098309,18.482,-1192.655528071,-1200.081469577,-1206.601288087,-1115.242880286
CC1CC2=COC=C2O1,2.1742,74.63,-0.2045,0.0221,0.2266,1150.8974,0.137797,28.658,-1751.9932053291,-1762.5140212231,-1771.996937231,-1635.877684951
CC12OC(C3NC13)C2=O,2.8263,68.24,-0.2454,-0.0105,0.2349,925.0559,0.124194,28.611,-1591.8422408761,-1601.483916661,-1610.373836664,-1481.8844663151
CC1(CC(C1)COC)C,0.8933,90.74,-0.2499,0.0818,0.3316,1792.3656,0.226805,39.784,-2282.9812809851,-2298.451260362,-2312.67814441,-2116.277867554
CC1C2C(=O)CCC12C,3.3506,83.01,-0.2309,-0.008,0.2229,1144.0365,0.182415,34.558,-2059.349623565,-2072.376710405,-2084.231610433,-1917.6486787301
C1NC11C2NC2C2OC12,2.0182,71.46,-0.2375,0.0603,0.2978,948.5854,0.138028,27.708,-1637.571959251,-1648.432885023,-1657.915801031,-1520.525843026
C1CC11C2CC3OC2C13,1.6467,78.3,-0.2374,0.0917,0.3292,986.583,0.161599,28.036,-1873.9533445331,-1886.7269177371,-1897.395825755,-1743.9209295531
C#Cc1c(nco1)CO,1.6909,74.04,-0.2351,-0.0342,0.2009,1108.0297,0.100259,29.667,-1494.6730997351,-1501.9427915,-1509.646719493,-1399.354482635
N1C=CC=CC=CN=C1,2.7082,92.99,-0.1965,-0.0163,0.1803,1103.0883,0.13915,29.427,-1739.384039483,-1749.6996599341,-1759.182575942,-1623.4461041521
Cc1cc(=O)onc1C,6.0863,75.39,-0.2598,-0.0759,0.1839,1174.6467,0.123023,30.867,-1640.2382449921,-1649.246136687,-1658.1354291811,-1531.088074514
CC#CC(C)(C)C,0.1784,76.21,-0.2404,0.0683,0.3086,1045.3699,0.168385,33.532,-1785.378566656,-1796.2859280941,-1806.95609113,-1663.04945216
OCC(C#N)C1CC1,3.3908,68.5,-0.279,0.0281,0.3071,1108.4435,0.141955,30.487,-1648.678241042,-1658.456713789,-1667.939629797,-1535.90985367
CC1CC(C)(O1)C(N)=O,2.6994,75.23,-0.2303,0.0347,0.265,1234.8346,0.169229,36.441,-1898.3690922141,-1909.9842838041,-1921.2461878271,-1763.748331426
CC(C)CC1OCC1=O,1.0522,80.33,-0.256,-0.0317,0.2243,1543.2587,0.179897,35.892,-1990.0895727081,-2002.5355862141,-2014.390486242,-1849.515634037
CCC1C(C#CC)N1C,1.6954,92.49,-0.2123,0.0429,0.2552,1516.8975,0.191437,38.788,-2072.548647871,-2085.1170256321,-2097.564294156,-1926.880591138
OC1COC1CCC#N,6.0667,73.0,-0.2635,0.0377,0.3012,1549.7395,0.146668,32.928,-1744.6268771781,-1754.707809263,-1764.783721276,-1623.810059372
O=C1OC=NCC11CO1,2.4223,62.62,-0.2756,-0.044,0.2316,952.2426,0.101284,26.653,-1456.449016509,-1464.3719451431,-1472.075873136,-1359.9575850881
CN1CC(O)COC1=O,4.2456,69.24,-0.2427,0.0481,0.2908,1198.1014,0.148234,32.239,-1724.321940956,-1734.706587397,-1744.78249941,-1602.239437497
C1CN1C1C2CC1C2,1.0887,75.9,-0.2218,0.0943,0.3161,935.3111,0.167387,27.097,-1769.355124341,-1781.9937831101,-1792.663318637,-1641.999662755
CCNc1ccc[nH]1,1.4988,75.59,-0.185,0.0539,0.2389,1212.3991,0.15568,29.927,-1733.534400585,-1744.442389532,-1754.518929054,-1613.943107856
CC1CC=C(C=O)C1=O,3.9954,76.99,-0.2424,-0.0807,0.1616,1260.3735,0.135058,31.118,-1770.8385556171,-1780.5185094511,-1790.0014254591,-1655.9680130951
CC12C3C1N1C3C21C#C,2.2526,80.12,-0.2137,0.0159,0.2297,1003.4557,0.122379,30.17,-1630.991899877,-1640.395122242,-1649.285042245,-1521.7344253601
CC1OC1(C)C#C,1.8302,63.98,-0.258,0.0289,0.2868,795.1727,0.121711,28.791,-1458.332171018,-1466.679295736,-1474.976847243,-1360.53363835
CC1N2C=NCC12CO,2.5655,74.8,-0.2404,-0.0009,0.2395,1081.5114,0.160058,32.31,-1802.863477432,-1814.416545631,-1825.085453649,-1673.695769854
CC12CC1(O)C(N2)C#C,1.0449,79.28,-0.217,0.0348,0.2517,1171.9216,0.145341,34.967,-1747.6113099821,-1757.888024875,-1767.963936888,-1625.668113521
OC1C23CCOC12CO3,1.8819,66.33,-0.2265,0.0404,0.2669,905.33,0.136385,29.105,-1636.9789632461,-1647.486601451,-1656.969517459,-1520.326922673
CCC(C)N1CC1CO,2.1979,86.61,-0.215,0.064,0.279,1399.1877,0.215376,39.961,-2155.497807563,-2169.9920104451,-2183.625270979,-1995.13976514
COc1cc(c[nH]1)O,2.1848,63.98,-0.1699,0.0672,0.2372,1032.7932,0.118538,29.547,-1484.2470377001,-1492.4316375871,-1500.729189094,-1384.038242963
CC(O)C1CC1CO,3.1931,71.28,-0.2451,0.0619,0.307,1088.5731,0.176658,33.629,-1828.1200871731,-1840.334549858,-1851.59708139,-1695.085669137
c1c2n(nn1)C(=O)CC2,6.0592,68.73,-0.2708,-0.0591,0.2116,970.8076,0.103761,24.681,-1473.5040836201,-1481.7947325281,-1489.498660521,-1376.5664933001
CC1CC2(CO2)CC1=O,3.0068,75.11,-0.2393,-0.021,0.2182,1140.4409,0.158369,32.386,-1872.650635849,-1884.194291413,-1894.863199431,-1744.147460302
CN=C1CCC(O1)C=O,3.7451,75.65,-0.2459,-0.0363,0.2096,1210.2659,0.146583,31.728,-1766.0945875771,-1776.40895301,-1786.484865023,-1644.9872331041
CN1CC(OC=O)C1=O,5.5492,69.04,-0.2622,-0.0021,0.2601,1353.9009,0.122763,30.848,-1595.8589259851,-1604.291391927,-1613.18131193,-1488.006444119
CN(C=N)C(=O)CO,2.0034,65.44,-0.2616,-0.0263,0.2353,1122.4845,0.129618,30.509,-1506.25377833,-1514.88202708,-1523.772574592,-1400.834776366
OC(COCC#C)C#N,3.9353,70.43,-0.2764,0.0031,0.2795,1321.038,0.121103,34.41,-1592.3706034541,-1600.341222772,-1609.231142775,-1485.653285369
c1([nH]nc(n1)N(=O)=O)O,6.167,56.4,-0.2806,-0.0843,0.1963,1116.1343,0.06692,24.97,-1074.647440549,-1080.025820188,-1085.950760166,-997.436223153
C#CC(=O)CC#CCO,1.7228,79.4,-0.2506,-0.0615,0.1891,2005.9992,0.107985,34.411,-1569.4470721751,-1576.2913128381,-1584.588236836,-1470.505218109
CN=c1n(cco1)C=O,2.9158,73.35,-0.2171,-0.0297,0.1874,1187.6434,0.112187,29.312,-1537.76100522,-1545.795630456,-1554.092554454,-1436.165415593
CC1(CC1CO)C#N,4.8404,69.92,-0.2786,0.0338,0.3123,1123.6603,0.140968,31.676,-1649.916316299,-1659.4544530991,-1668.937996616,-1537.204404737
Cn1cc(c(n1)N)OC,2.6149,77.93,-0.1805,0.0369,0.2174,1288.462,0.14795,33.898,-1704.575487744,-1714.6150042351,-1724.690916248,-1582.749635466
c1c(nc(c(n1)F)N)O,3.2898,66.25,-0.2147,-0.0355,0.1792,1072.1119,0.090293,28.252,-1364.173818059,-1371.176818499,-1378.287750487,-1273.710865601
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CC1C2OCC12C(N)=O,2.9651,73.0,-0.244,0.0172,0.2612,1145.9135,0.14697,33.198,-1745.6177138891,-1755.9985952761,-1766.07387978,-1623.6525546131
CC(=O)NC,3.5402,43.61,-0.2418,0.0387,0.2805,458.9803,0.101735,20.967,-1099.920365524,-1106.440811543,-1112.961257562,-1026.230101127
CC(=O)CC1CCC=C1,2.522,84.86,-0.2344,-0.0096,0.2248,1531.3561,0.181577,34.433,-2063.2401793651,-2075.935313944,-2087.790213972,-1923.118047174
CC(NC(=N)C#N)C=O,1.3399,74.55,-0.2518,-0.0541,0.1977,1485.0153,0.122049,33.852,-1591.50087598,-1599.458317609,-1608.348237612,-1484.40391495
N=COC1=NC=NN=N1,0.5072,66.7,-0.2686,-0.1028,0.1657,1187.2067,0.077875,24.947,-1212.000375523,-1218.10164553,-1224.619581513,-1128.676592958
CC12CC3C1CC23CO,1.4909,83.49,-0.2615,0.074,0.3355,1123.8442,0.181869,33.932,-1992.453399111,-2005.6398732371,-2017.494773265,-1850.625069949
C1C2C1C13CCC1C2O3,1.5906,77.72,-0.2383,0.0917,0.33,924.0734,0.161797,27.989,-1857.3124333621,-1870.2290786181,-1880.897986636,-1726.9769315351
OC1CCC2OC2C1,2.5348,66.75,-0.2603,0.0741,0.3345,913.2889,0.155459,28.236,-1710.234363906,-1721.732838822,-1731.808750835,-1589.413781046
C1C2CC1C1=CCCC21,0.5529,88.48,-0.2177,0.0317,0.2494,1041.9723,0.187016,28.883,-2083.987509432,-2098.4785747691,-2110.333474797,-1940.8539615501
OC12C=CC3NC1C23O,1.2452,68.23,-0.2089,0.0068,0.2157,889.4525,0.124122,30.304,-1578.638824007,-1588.1242500511,-1597.014170054,-1468.5680978261
CCCOCC(=O)C#N,4.2339,76.2,-0.2839,-0.0865,0.1974,2064.6052,0.144068,34.795,-1755.3472409341,-1764.791878893,-1774.867790906,-1635.5200048211
CCC1CN=C(O1)C#C,1.6422,81.79,-0.2449,-0.0278,0.2171,1367.5346,0.146688,32.811,-1794.172477782,-1804.5201011921,-1814.596013205,-1672.923306275
COCC1CC(C)C=C1,0.9458,89.37,-0.2348,0.0274,0.2622,1725.0524,0.205376,36.261,-2167.957626267,-2182.2045906031,-2195.244855132,-2014.1219123901
CCCOC1CN2CC12,1.7379,83.1,-0.2321,0.0754,0.3075,1756.2536,0.193715,34.582,-2017.7219315231,-2031.344524404,-2043.792420437,-1870.264219122
CC12OC1C1N=COC21,2.9132,67.47,-0.2499,0.02,0.2699,928.2556,0.125047,27.273,-1608.3582777561,-1618.211424074,-1627.1013440771,-1498.1545196671
N#CCC(C#N)N1CC1,1.4526,73.71,-0.2729,-0.0028,0.27,1246.3565,0.123723,31.295,-1620.96869862,-1629.6170276581,-1638.506947661,-1512.680725508
CC(C)(C#CC#N)O,5.9719,75.35,-0.2818,-0.0441,0.2377,1300.797,0.116011,32.229,-1519.099515069,-1526.733162054,-1535.030086052,-1419.791195747
c1cc(=O)ncnc1,4.2649,63.91,-0.2571,-0.0954,0.1618,756.6912,0.085639,22.542,-1304.842842109,-1311.683317718,-1318.20188121,-1223.210823808
CCc1c(cc(o1)C)O,1.7314,81.1,-0.1877,0.0278,0.2155,1338.0548,0.157593,35.17,-1888.3396158671,-1899.051822006,-1909.720730024,-1760.86555508
CCCn1c(ncn1)N,3.7383,77.57,-0.222,0.0277,0.2497,1385.2996,0.161442,32.87,-1789.654412982,-1800.822818164,-1811.491726182,-1661.2541489111
C1C=CC2CC1N=CO2,2.0558,75.35,-0.2439,0.0036,0.2475,894.6687,0.152192,27.161,-1820.8403552641,-1832.7448285031,-1842.820740516,-1697.1451536751
OC12CC1OCC21CC1,1.071,74.48,-0.2199,0.0693,0.2892,1016.4565,0.159384,31.985,-1838.755737214,-1850.6677405611,-1861.336648579,-1709.327613401
c1c(ncc(=O)[nH]1)CO,3.177,72.61,-0.227,-0.0618,0.1653,1278.6337,0.114373,28.9,-1545.110390628,-1553.562936858,-1561.859860856,-1442.240957731
COC(C(C)O)C(N)=O,2.0128,72.02,-0.2334,0.0218,0.2552,1259.7841,0.16884,38.02,-1840.5403728101,-1851.619044205,-1862.880948228,-1706.84330527
O=C1OC2C1CC21CN1,3.1618,68.9,-0.2606,0.0034,0.264,1068.3482,0.125334,27.656,-1610.2125668511,-1619.9364463151,-1628.825738809,-1500.483833075
CC(=N)OC1CC1(C)C,2.0969,83.71,-0.2524,0.0326,0.2849,1389.0887,0.191427,38.43,-2055.2024165841,-2068.199382992,-2080.647279025,-1907.858910821
Cn1c(coc1=O)CO,4.0658,66.87,-0.2132,0.0215,0.2348,1218.0988,0.124015,31.162,-1602.418905071,-1611.115552302,-1620.005472305,-1493.69732324
CC1C2C3C(O)C3(C)N12,2.2272,79.35,-0.2228,0.0748,0.2976,1123.8818,0.169894,34.391,-1884.6523729831,-1896.917663897,-1908.17956792,-1748.9052335401
OCC1(C#C)C2CCN12,1.8249,78.72,-0.2379,0.0312,0.2692,1120.8985,0.146579,33.202,-1740.462727454,-1750.9986035641,-1761.073888068,-1618.595459582
C1OC1C12NC1C1CC21,1.413,75.04,-0.2127,0.0679,0.2806,1103.4133,0.147795,29.555,-1726.743498187,-1738.0593679841,-1748.135279997,-1604.1012567001
CCCN1CCC1C#N,4.4012,84.88,-0.2376,0.0159,0.2535,1614.5355,0.182386,34.88,-1987.516785808,-2000.0889286231,-2011.943828651,-1846.725729023
N#CC1CC11CCC=C1,4.2018,83.92,-0.2408,0.0006,0.2414,1179.1506,0.149054,30.523,-1865.033931607,-1876.0203591791,-1886.096271192,-1743.076929948
C1OC1C1=CC=NN1,2.6737,63.96,-0.2372,0.0101,0.2473,910.9278,0.109775,23.828,-1410.7192981341,-1419.1159960631,-1426.819924056,-1316.191969883
C1C2N1CC1=C2N=NN1,3.865,70.23,-0.2302,-0.0069,0.2234,946.9486,0.116826,24.749,-1491.437663331,-1500.9061466321,-1509.20307063,-1387.0553062351
CN1CC(C)(O)CC1=O,3.0971,76.14,-0.2355,0.0349,0.2704,1212.5234,0.17015,35.462,-1908.88865309,-1920.705902578,-1931.967806601,-1773.723841999
C1C2OC2C2OC1C=C2,0.4972,69.75,-0.2448,0.009,0.2538,843.6074,0.138831,26.307,-1723.797970941,-1734.999006591,-1744.481922599,-1606.635765551
C[NH+](C)CCCC([O-])=O,6.3626,79.59,-0.2358,0.0353,0.2712,1440.444,0.193459,36.729,-2020.6574186251,-2033.8620905121,-2046.309986545,-1873.0848720771
CCC1(O)CC11COC1,3.0704,79.07,-0.2383,0.0621,0.3004,1319.5562,0.180582,35.86,-1962.1585196091,-1974.77709809,-1986.631998118,-1820.913146308
CCC1(C)CC2COC12,1.585,84.83,-0.2382,0.08,0.3182,1225.6867,0.205457,35.58,-2147.44874962,-2162.1211650581,-2175.162057096,-1992.6121588881
CC12CC(C1)(C2)C#C,0.9144,80.59,-0.2546,0.0486,0.3032,1017.9936,0.153213,30.314,-1769.854621505,-1781.067579826,-1791.143491839,-1649.654645046
C1C2N1C1COCC=C21,1.2596,77.39,-0.2323,0.0022,0.2346,997.708,0.14969,28.294,-1756.945506357,-1768.4916719571,-1778.56758397,-1633.877813768
CCC(CN)(NC)C#N,4.5587,82.35,-0.2297,0.0331,0.2628,1284.8793,0.193475,39.978,-2001.49015622,-2014.0786142691,-2026.526510302,-1854.053151616
OCC1CN1C1CC1O,3.9303,76.66,-0.219,0.0594,0.2785,1316.9491,0.169637,35.027,-1833.31774422,-1845.206529734,-1856.468433757,-1698.506848205
CC(NC=O)C(C)=O,2.7853,66.16,-0.2515,-0.0311,0.2204,1122.1902,0.139887,31.868,-1633.9995505141,-1643.338766961,-1652.822310478,-1521.591980817
OC1=CC=C2C3CC3N12,1.0734,76.05,-0.1796,0.0283,0.2079,976.5529,0.126072,27.985,-1652.0165889221,-1661.889815528,-1670.779735531,-1542.0142612221
OCC1CCOC(=N)O1,4.5145,70.48,-0.25,0.0404,0.2904,1247.0198,0.148517,31.473,-1706.6312072281,-1717.260582179,-1727.336494192,-1584.562508967
CC(C#N)(C#N)C(=N)N,3.6489,71.24,-0.2744,-0.0166,0.2578,1069.6957,0.111307,34.233,-1532.058203428,-1539.3611531701,-1547.658077168,-1430.36911496
CC1C2OC2C11CN1C,1.9015,79.17,-0.2292,0.0795,0.3087,1124.6106,0.169483,33.425,-1879.339881789,-1891.688003891,-1902.949907914,-1743.725146745
c1(nc(on1)N)N,2.9304,48.65,-0.221,0.0237,0.2447,661.8571,0.08068,22.794,-1049.237091103,-1055.217251873,-1061.14281936,-975.577574647
CC1CCC1(C)OC=O,4.2651,79.73,-0.267,0.0105,0.2775,1348.4474,0.18028,36.115,-2002.3391758971,-2014.8924934421,-2026.7473934701,-1861.0567795651
CCC1(C)N2CC1(O)C2,1.458,82.13,-0.2372,0.071,0.3082,1155.6451,0.19342,36.545,-2002.924014285,-2016.5478621841,-2028.995758217,-1854.5576688521
CN1CC1C12CC(C1)O2,1.79,79.86,-0.2226,0.0842,0.3068,1124.3086,0.170759,31.878,-1860.166344294,-1872.8627338911,-1884.124637914,-1724.369004131
ON=C1CN2CC=CC12,1.2118,77.98,-0.2236,-0.0015,0.2221,1168.7187,0.136779,29.391,-1647.652263827,-1657.989847093,-1667.472763101,-1531.401201505
OC1CCC1OCC#C,2.3524,78.22,-0.2513,0.0244,0.2756,1470.4399,0.157001,34.771,-1821.252001168,-1832.2120733621,-1842.88098138,-1693.726484643
CC(=O)NC1=NCCN1,1.2729,76.87,-0.208,-0.0049,0.2032,1384.6264,0.149265,31.759,-1741.371360486,-1751.7861273591,-1761.861411863,-1619.8052969341
C#CC1C2NC2C2OC12,3.4184,73.18,-0.2389,0.0558,0.2947,981.2726,0.124686,28.708,-1620.210667748,-1629.9037992711,-1638.793719274,-1510.54593989
CC1C2CC=CCC12C,0.1264,90.4,-0.2322,0.0355,0.2677,1133.7309,0.206813,35.53,-2223.8002796861,-2238.6094920861,-2251.649756615,-2068.739040732
CC1C(C2CC2O)N1C,2.1691,83.64,-0.2053,0.0756,0.2809,1383.9393,0.192252,37.591,-2016.2039872521,-2029.3459082391,-2041.793804272,-1869.1177601791
CC1N=COCC1(C)C,2.0077,81.68,-0.2423,0.0299,0.2722,1102.45,0.194525,35.93,-2067.131362674,-2080.909577787,-2093.35747382,-1918.264892568
NC(=O)C1COCCO1,3.7941,68.66,-0.2423,0.0303,0.2725,1223.2348,0.148759,31.776,-1718.107719329,-1728.772234784,-1738.848146797,-1595.8808888
OCC1OC2C3NC3C12,4.1519,70.76,-0.2358,0.0562,0.292,1072.5513,0.148579,29.794,-1690.3423286061,-1701.571602161,-1711.647514174,-1567.496146694
CC1(C)OC(=O)C1O,2.987,60.7,-0.2654,-0.0007,0.2647,890.6775,0.127829,30.863,-1555.8407945281,-1564.639725726,-1573.529645729,-1449.279098675
CCCC1=CC(=O)NC1,4.7651,83.82,-0.237,-0.02,0.217,1681.1442,0.171306,34.008,-1964.8812811601,-1976.7230034991,-1987.984907522,-1830.8240234541
CC1(C)C2COC(=O)C12,4.5677,75.42,-0.2594,0.0108,0.2702,1093.7837,0.159552,32.213,-1888.6954134701,-1900.3394704741,-1911.008378492,-1759.600496936
CC1(O)C2CC2OC1=O,3.1391,67.18,-0.2634,-0.0004,0.2629,975.818,0.135232,31.356,-1702.6063645021,-1712.652156083,-1722.135072091,-1586.4638612371
c1cnn(c1N)CC=O,2.1378,72.3,-0.2071,-0.0427,0.1644,1085.1298,0.125347,30.013,-1591.734936837,-1600.831307301,-1609.721227304,-1482.358863119
OC1CCC(O)C1,2.5769,59.69,-0.2565,0.0723,0.3287,764.2333,0.149223,27.227,-1566.191555483,-1576.790182493,-1586.274353519,-1454.6512032241
COC(CC1CN1)=NC,1.1264,81.72,-0.241,0.0128,0.2538,1455.4997,0.181173,36.335,-1914.2915055801,-1926.4206270411,-1938.27489956,-1773.9240173701
COC1CCOCC=C1,1.7861,81.04,-0.2439,0.0061,0.25,1355.1425,0.182779,33.721,-1976.487687624,-1989.504106811,-2001.359006839,-1835.023941191
CC12OCC3C1OC23,1.2016,63.67,-0.2359,0.0747,0.3106,738.7763,0.130905,25.334,-1546.738148974,-1557.046866826,-1565.937414338,-1438.500376582
c1coc(n1)OCC#N,3.9249,64.96,-0.2438,-0.0072,0.2366,1396.0337,0.09002,26.397,-1405.223574312,-1412.017614255,-1419.128546243,-1316.166869523
OC1CC=C2CCCC12,1.5967,83.99,-0.2327,0.0177,0.2504,1130.0936,0.185301,31.843,-2054.1306312121,-2067.8599006231,-2079.714800651,-1911.7124435901
CC(=O)C(C#N)C#N,1.9575,59.9,-0.2969,-0.0705,0.2264,920.4764,0.081285,27.784,-1308.675667081,-1314.042124049,-1320.560687541,-1229.565607451
OCCC12CC1C(=O)O2,3.0379,69.26,-0.2702,0.0002,0.2704,1418.4425,0.134842,31.439,-1681.3990703381,-1691.1085170951,-1700.591433103,-1566.3685130211
CC1=CC2(NC2C1)C=O,2.9332,80.69,-0.2382,-0.0279,0.2103,1210.8512,0.147266,31.41,-1802.918070715,-1813.736953384,-1823.812865397,-1680.615939106
CC(C)NC1COC1=O,4.6393,76.17,-0.2353,0.0059,0.2412,1516.0813,0.169756,34.954,-1885.625011933,-1897.3744904491,-1908.636394472,-1751.174306084
c1c(onn1)N=CN,6.6719,66.92,-0.2262,-0.0431,0.1832,1026.8511,0.083944,25.211,-1184.135210869,-1190.235853367,-1196.75378935,-1102.96629421
O=C1COCC2OCC12,1.2636,67.15,-0.238,-0.0343,0.2037,1028.1272,0.136933,28.156,-1679.5039931581,-1689.8911496351,-1699.373438134,-1563.781293414
Cc1c(c(c(o1)N)O)N,1.3123,74.29,-0.1638,0.0499,0.2138,1197.2429,0.135118,35.567,-1650.2143830741,-1659.129403437,-1668.612319445,-1535.080914281
OC1C(=O)N2CC12C#N,2.9016,64.77,-0.2783,-0.0504,0.2279,1045.9306,0.088201,28.587,-1373.0819358231,-1379.673917868,-1386.784849856,-1283.5690319911
CC1=NC2CC2(O1)C#C,0.7796,77.51,-0.241,0.0097,0.2508,1130.22,0.12295,31.022,-1658.653124106,-1667.786517601,-1676.676437604,-1549.5362116051
CN1C(=O)CCOC1=O,2.6141,66.51,-0.2713,-0.0207,0.2506,1056.5863,0.125462,29.355,-1628.727219896,-1637.834885522,-1646.724178016,-1519.5500665311
C1CN1CCCC=O,2.667,74.03,-0.2395,-0.0202,0.2193,1651.0143,0.163808,31.093,-1761.1667594001,-1772.4173682611,-1783.086276279,-1636.043347327
CC(=O)N1CC(C1)O,3.6031,66.69,-0.2341,0.0327,0.2668,1100.3476,0.140673,30.461,-1607.8914110601,-1617.42954786,-1626.912463868,-1495.649503739
CC(C)C(=O)OCCO,1.7073,75.9,-0.2657,0.0087,0.2745,1608.2936,0.179898,37.93,-1960.5326437901,-1972.357423386,-1984.212323414,-1821.2482361141
NC1=NC2CCC2O1,1.4461,65.04,-0.2184,0.0577,0.2761,839.6016,0.133315,26.109,-1549.379961864,-1559.412575756,-1568.303123268,-1441.385662964
CNCc1ncon1,1.2516,62.97,-0.2274,-0.024,0.2034,1143.396,0.119903,26.026,-1418.687407416,-1427.314401148,-1435.611325146,-1318.191841066
CCOC=NC1CCC1,2.764,88.86,-0.2392,0.026,0.2653,2063.3376,0.193081,35.765,-2044.112450027,-2057.353517436,-2069.801413469,-1897.501247267
CNCC(OC=N)C#N,3.5525,75.97,-0.2417,-0.0013,0.2404,1441.0027,0.146168,34.773,-1694.2692799281,-1703.807416728,-1713.883328741,-1573.931251489
OCC1OC(=N)C1CO,1.4944,69.41,-0.2672,0.0103,0.2775,1315.3112,0.147546,33.061,-1691.235901422,-1701.543991765,-1711.619903778,-1569.367378532
CC(=O)CCC(=O)OC,1.8141,73.8,-0.2488,-0.0124,0.2364,1880.4571,0.15526,35.977,-1849.4629232811,-1859.553268001,-1870.222176019,-1723.769105527
CC(C)(C)OC1CCC1,0.9932,89.89,-0.2384,0.0751,0.3135,1507.8528,0.226414,40.257,-2287.2426946041,-2302.8137029301,-2317.040586978,-2120.223016637
CC1OC(=N)CC1=O,1.688,62.96,-0.2596,-0.0429,0.2167,917.0437,0.118129,27.435,-1502.420325849,-1510.998373879,-1519.295925386,-1402.239141508
N1C2C1C1C3C4C3N1C24,1.2493,72.54,-0.2205,0.0725,0.2929,793.8673,0.140239,24.465,-1674.665271259,-1686.3363111501,-1695.819227158,-1556.90002972
CC1=CC2CC1(CO)C2,1.5612,83.97,-0.2091,0.0285,0.2376,1109.4266,0.182728,34.11,-2019.113118976,-2032.3278310071,-2044.182731035,-1877.1373251991
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CC1(CO1)C1NC1C#C,1.9571,78.13,-0.2482,0.0275,0.2756,1195.6334,0.145245,34.128,-1747.6489605221,-1757.940108122,-1768.016020135,-1626.22094895
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[O-]C(=O)C12C[NH2+]CC1N2,5.9051,67.97,-0.2463,0.0062,0.2525,1072.9176,0.138072,29.522,-1635.2639811491,-1645.4377845661,-1654.920700574,-1519.275845098
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c1cc2c(nc1)CCO2,1.1887,78.32,-0.2182,-0.0201,0.1981,1021.9219,0.128345,25.786,-1720.498528619,-1730.5800882131,-1739.470008216,-1610.657470732
C(C=O)NC(=O)NC=O,5.3869,67.17,-0.2611,-0.0391,0.222,1758.1772,0.110156,32.077,-1498.401130704,-1505.638192001,-1513.935115999,-1397.802025369
CN1CC(=O)C2(C)CC12,2.9882,79.93,-0.2147,-0.0127,0.2019,1145.0511,0.170342,33.763,-1931.824734549,-1944.04170727,-1955.303611293,-1796.375661881
CC1(C)CC2C(C#C)N12,1.3801,85.54,-0.2275,0.0291,0.2566,1132.1768,0.168877,35.587,-1930.1612081901,-1942.2589542011,-1953.520858224,-1794.8489324841
CCCC12CC3C(O1)C23,1.4773,81.92,-0.2261,0.0783,0.3044,1356.1281,0.18221,32.802,-2001.7894780131,-2015.1629498211,-2027.017849849,-1860.1067309391
OCC1(CC=CC1)C#N,3.212,76.55,-0.2591,0.0075,0.2666,1121.1026,0.1483,32.213,-1816.2915425231,-1826.9177799291,-1836.993691942,-1694.2761825271
CCOc1cnc[nH]1,3.4119,67.27,-0.1983,0.0462,0.2445,1145.5952,0.131826,27.698,-1558.1770105351,-1567.577095355,-1576.467642867,-1451.224376575
COc1c(ocn1)C#C,0.8872,77.08,-0.2098,-0.0252,0.1846,1167.6234,0.100033,29.495,-1493.3528207991,-1500.610589893,-1508.314517886,-1397.8792089761
O=C1CC2N3CC2(C3)C1,1.7549,75.97,-0.2282,-0.0256,0.2027,1034.1272,0.149477,28.227,-1754.903592071,-1766.6380103711,-1776.713922384,-1631.60497617
CC1C2OC11C=CCC21,2.2361,80.68,-0.2299,-0.0005,0.2295,1012.5164,0.159853,30.145,-1854.848833028,-1867.183777441,-1877.852685459,-1725.146487782
CNC=[NH+]C1=NC=N[N-]1,12.1839,87.67,-0.1862,-0.0522,0.134,1600.7229,0.126535,29.711,-1522.348129162,-1531.132627653,-1540.022547656,-1413.710633537
O=C1NC2C1CC21CO1,2.242,68.98,-0.2512,0.0187,0.2699,1073.4945,0.124741,28.282,-1611.2285039221,-1620.866414653,-1629.756334656,-1501.5443232851
CC1C(C)C2C1NC2=O,3.6945,78.31,-0.241,0.0295,0.2705,1076.3107,0.171384,33.305,-1935.709642768,-1948.0439596721,-1959.305863695,-1800.2718652621
C1C=C2CC3C4OC13C24,1.577,77.31,-0.2053,-0.0399,0.1654,816.0286,0.13746,26.085,-1688.6436617431,-1700.0737381781,-1709.556654186,-1571.3710147691
OC1CC2OC2C(=O)C1,2.1857,68.46,-0.248,-0.0324,0.2155,1093.3688,0.136325,30.158,-1690.0850499161,-1700.268265968,-1709.751181976,-1574.064283397
C#CC12CC1OC2,1.0367,61.08,-0.2346,0.0298,0.2644,687.4107,0.100889,23.651,-1310.593334585,-1318.262749583,-1325.374936589,-1225.000479476
COC1CC=CC1(C)C,0.9648,87.22,-0.2382,0.0254,0.2636,1239.5049,0.204401,37.606,-2169.087142467,-2183.3021038441,-2196.342995882,-2014.646509914
CC1C(N1C=[NH2+])C([O-])=O,5.5606,72.88,-0.2508,-0.019,0.2318,1219.9115,0.134997,31.841,-1649.2191538,-1658.803726266,-1668.286014765,-1533.77632307
c1cnc([nH]c1=O)C=O,0.5505,71.07,-0.2592,-0.1041,0.1551,1155.4288,0.09059,26.172,-1432.5359035371,-1439.5740444811,-1446.684976469,-1342.6860273721
C1CN2CC3OC3C2=N1,3.2505,73.56,-0.2152,0.0084,0.2236,1003.9426,0.139376,26.431,-1685.383752488,-1696.294251471,-1705.77653997,-1568.380306875
NC(=O)C1OC2CC1C2,2.9873,71.12,-0.2332,0.0323,0.2656,1059.6551,0.149706,30.041,-1759.172535798,-1770.413732024,-1780.489644037,-1636.255445369
C#CC#CC(=O)CO,4.307,75.98,-0.2645,-0.0789,0.1856,1450.4435,0.080169,29.291,-1300.233160995,-1305.479136235,-1311.997699727,-1221.1927548641
CC1CC(=O)N1C=O,5.8999,64.37,-0.2564,-0.0371,0.2193,948.2066,0.117817,27.702,-1504.9761700061,-1513.3753779711,-1521.672929478,-1404.7661202511
OC(C=O)C1=CCCC1,2.3171,78.92,-0.2409,-0.0411,0.1998,1346.1871,0.158767,32.51,-1876.773997488,-1888.084219704,-1898.753127722,-1748.900840977
COCc1conc1N,4.1486,71.75,-0.2269,0.0054,0.2324,1319.072,0.136359,31.576,-1627.4979297651,-1637.154038257,-1646.636954265,-1511.9415199061
C(COCC#CC=O)O,2.7996,78.3,-0.2727,-0.0674,0.2053,2305.2437,0.132523,34.126,-1656.0376665941,-1664.635167403,-1674.118083411,-1543.319479942
CCC(C)C1=NNC=N1,2.422,80.34,-0.2559,0.0134,0.2693,1402.5052,0.172397,33.352,-1903.521568613,-1915.5534261791,-1926.815330202,-1768.7564807551
N#CC12CC3C(N1)C23,4.6794,65.55,-0.2497,0.0048,0.2545,782.2747,0.109286,23.713,-1428.057999313,-1436.748998963,-1444.452926956,-1333.117142631
CNC1C(C)C1(N)C#N,5.6834,81.37,-0.2317,0.0321,0.2638,1280.837,0.170451,37.221,-1869.019241266,-1880.368996549,-1891.630273063,-1734.385930298
OC1C2CC3(O)CC3C12,1.8344,73.96,-0.2343,0.0688,0.303,1045.913,0.159793,32.431,-1839.0305861561,-1850.905566472,-1861.57447449,-1709.555399168
CC12CCC(O1)C1NC21,2.8197,76.99,-0.2302,0.0765,0.3066,949.2904,0.17369,30.208,-1918.7443094441,-1932.0230273931,-1943.284931416,-1781.947347444
CC(=O)OCC(=O)C#C,2.7941,69.64,-0.2722,-0.0657,0.2065,1391.1891,0.108219,33.006,-1567.3066389761,-1574.516089877,-1582.813013875,-1466.966067349
CC1(C)CC2(CC12)C#C,0.9018,91.0,-0.2288,0.0424,0.2712,1263.0797,0.180469,36.817,-2059.295657791,-2072.1388844941,-2083.993784522,-1917.7735530211
CC#CC12CN1CC=C2,1.2086,88.25,-0.2179,0.0088,0.2266,1413.0337,0.147266,31.871,-1824.125364879,-1834.7108142001,-1844.786098704,-1703.1278244811
CN(CCNC=O)C=O,6.1208,74.95,-0.2422,0.0161,0.2582,1685.1701,0.158325,35.001,-1793.222429156,-1803.5863678,-1814.255275818,-1666.481298881
COC(C)C(C)(O)C#C,1.3674,80.81,-0.2502,0.0368,0.2871,1275.1293,0.176993,41.239,-1959.2600555381,-1970.7566479271,-1982.611547955,-1819.124745658
Cn1c(cnc1CO)O,2.6031,71.98,-0.199,0.027,0.226,1180.7805,0.13648,32.782,-1656.444292426,-1665.867595079,-1675.349883578,-1540.89227513
CN1C2C3OC2C(=O)C13,3.7763,67.98,-0.2207,-0.0236,0.1971,936.7635,0.124695,27.319,-1580.6004171411,-1590.516314359,-1599.406234362,-1470.352733422
CC1(O)C2COCC1O2,2.0935,70.34,-0.2381,0.0689,0.307,971.3033,0.159041,32.141,-1793.4859829361,-1805.2787595731,-1815.9476675911,-1663.769832492
CC1C(O)C2OC12C#C,1.6409,75.64,-0.2492,0.0127,0.2619,1138.7749,0.13346,33.282,-1690.742679348,-1700.356744737,-1709.8390332361,-1575.4240954
CNC1(CC2OC12)C#N,3.1067,72.26,-0.2404,0.0163,0.2567,1082.7321,0.135428,31.513,-1661.1738277591,-1670.9755183391,-1680.458434347,-1545.397162241
CC1(C2CCC12)C(N)=O,3.1687,79.73,-0.2403,0.0347,0.275,1180.068,0.171093,34.643,-1932.6662241181,-1944.7677351831,-1956.029639206,-1797.5528687651
C1NC1C1=NC=NO1,3.1352,60.35,-0.2695,-0.0285,0.241,883.9266,0.097744,22.578,-1283.104675331,-1290.708201884,-1297.819761381,-1195.029394618
CC(=O)C1OC1C1CC1,3.3132,77.83,-0.2484,-0.0271,0.2213,1363.0304,0.156775,33.655,-1851.0963292081,-1862.1392325901,-1872.808140608,-1723.577087773
CCOC(=O)C1(C)CN1,2.222,77.01,-0.2516,0.0048,0.2563,1383.7747,0.169759,35.437,-1888.0026435341,-1899.607167471,-1910.869071494,-1753.6510841071
OC1C2C3CC2(C3)C1=O,1.549,74.88,-0.2312,-0.028,0.2032,995.0423,0.135895,29.368,-1665.4559491751,-1675.8751086111,-1685.358024619,-1549.3360362341
OCC1CC(=N)N1C=O,3.5927,72.23,-0.2582,-0.0304,0.2278,1223.272,0.135458,32.077,-1647.6121032511,-1657.0391709581,-1666.5214594571,-1532.448514026
CC1(CO)CC=CCO1,2.2372,79.16,-0.2473,0.0204,0.2677,1172.221,0.18255,34.987,-1991.647050046,-2004.686059557,-2016.540959585,-1849.55140205
CN1CC(=O)NC1=O,2.4525,59.66,-0.2556,-0.0083,0.2472,903.7057,0.108474,26.202,-1420.202841651,-1427.983953251,-1435.688508753,-1326.077746669
OC1COC(=N)C=CC1,2.7751,78.19,-0.2425,-0.0297,0.2128,1218.5058,0.149066,31.477,-1755.9766324611,-1766.809947837,-1776.88585985,-1633.528291255
O=CC1CN1CCC#C,2.5151,81.35,-0.2461,-0.0341,0.212,1735.8099,0.144673,34.137,-1762.483273282,-1772.475099089,-1782.551011102,-1641.864120811
CC12CN1C1C(O)C1C2,2.5972,77.9,-0.2195,0.0634,0.283,1063.881,0.171718,32.648,-1897.597883653,-1910.2898806871,-1921.55178471,-1761.459806103
CC1(CC(C1)(C)CO)C,1.4271,88.75,-0.256,0.066,0.322,1409.489,0.226571,41.261,-2289.2074252831,-2304.6711295701,-2318.898013618,-2122.0653830611
OC1C2CC1(O)C2C#C,2.0404,75.06,-0.2532,0.0452,0.2984,1087.2359,0.134088,33.449,-1680.2959095161,-1690.022926525,-1699.505842533,-1564.6598060141
CC1(CCC1=O)C#N,4.4071,66.14,-0.2638,-0.0478,0.216,872.1758,0.117447,28.682,-1541.9747281551,-1550.2484343201,-1558.545985827,-1442.2133473351
OC1C2CC1N2C=O,3.4445,63.5,-0.2383,0.0138,0.2522,930.7434,0.118732,26.308,-1437.180725155,-1446.118963351,-1454.416514858,-1336.1329508851
CC12CC3CC(O1)C2O3,0.4755,72.95,-0.2404,0.084,0.3244,909.7462,0.161823,28.505,-1868.0942930001,-1880.7580521291,-1891.426960147,-1737.8071093661
CC#CCC(C)CO,1.1779,80.34,-0.2407,0.0599,0.3006,1629.6648,0.174117,36.107,-1875.3257067161,-1886.4665015021,-1897.728405525,-1744.908628719
OC1(CNC1C#C)C#N,2.4698,72.74,-0.2534,-0.0032,0.2502,1117.2304,0.110732,32.484,-1524.315997386,-1532.0745186621,-1540.37144266,-1422.262953698
c1nc(on1)C(=O)C#N,2.8012,61.03,-0.329,-0.1419,0.187,1064.1902,0.054259,23.812,-1150.5503016801,-1155.013773197,-1160.3457171701,-1080.724237705
CCc1c[nH]nc1C=O,5.4838,77.52,-0.2441,-0.0459,0.1981,1234.3177,0.136904,30.741,-1711.986369034,-1721.741623948,-1731.224539956,-1596.6734326671
OC1CN2CC(=O)C12,1.8324,60.83,-0.2333,-0.0319,0.2014,800.3211,0.118375,26.402,-1448.9841694451,-1457.8847571011,-1466.182308608,-1348.220029243
CC1(CC2CO2)CC1O,2.6978,79.39,-0.2538,0.0786,0.3324,1489.3232,0.180329,36.321,-1961.2781244821,-1973.8075966851,-1985.6618692041,-1820.2900298711
CC1C2CC1COC2,1.3956,74.07,-0.2449,0.0895,0.3344,884.742,0.179527,28.494,-1883.074815357,-1896.3930663731,-1907.655597905,-1748.9359814811
C1C2CCC=CCC12,0.2176,79.38,-0.232,0.028,0.26,925.0641,0.180219,28.717,-1939.992391693,-1953.3646084831,-1964.627140015,-1806.0775785301
COC12C3C4C1C4(O)C23,1.3023,72.05,-0.2195,0.0737,0.2932,1103.5501,0.133521,31.113,-1651.9908610531,-1662.0849708271,-1671.567259326,-1536.158347234
CCn1cc(cn1)OC,1.035,80.26,-0.203,0.0252,0.2282,1492.931,0.159777,32.84,-1820.145075292,-1831.272692389,-1841.941600407,-1692.217953007
C1CC1(CC=O)C(=O)N,4.7084,72.45,-0.2382,-0.0148,0.2234,1227.5951,0.145678,34.662,-1769.545887077,-1779.4542541871,-1789.5301662,-1648.839510855
O=C1CC2C3OC1OC23,3.5873,62.85,-0.2276,-0.0262,0.2013,850.7806,0.114484,25.182,-1561.7061211511,-1571.1124810611,-1579.4094050591,-1457.953155582
OC1=NC(=N)N=C(F)N1,5.178,60.56,-0.2398,-0.0189,0.2209,1050.4418,0.078982,26.466,-1243.231498453,-1249.431914882,-1255.949850865,-1159.461556989
CCC1CC(CO)C1,1.2217,79.08,-0.2606,0.0774,0.338,1453.3247,0.199779,34.332,-2008.8207163581,-2022.4947649771,-2034.943288519,-1863.5222624261
O=C1C2OC1C1CC2O1,3.18,63.49,-0.2538,-0.0065,0.2474,830.6167,0.114179,25.039,-1525.5559551701,-1535.114172258,-1543.410468747,-1421.473547376
CC1C=CC2=C1C=NN2,2.3985,81.05,-0.2067,-0.0167,0.1899,1058.7365,0.139591,28.312,-1757.4738689351,-1768.1026163771,-1777.585532385,-1640.9360350001
CCC(C)(C)C1CC1O,1.4305,88.85,-0.2542,0.072,0.3262,1419.1023,0.226735,41.757,-2281.0642409901,-2296.4670769041,-2310.693960952,-2113.7408486671
OCC1(O)COCC1=O,2.4291,64.11,-0.2412,-0.0305,0.2107,1043.3732,0.133797,33.139,-1636.2993709991,-1645.6354499011,-1655.118365909,-1521.1037788151
CC1NC11CCOC1=O,3.5509,72.55,-0.2605,0.0025,0.263,1120.1272,0.148938,30.714,-1769.248447811,-1780.0880382771,-1790.163322781,-1646.788183934
CN1CC2CC2(O)C1=O,3.384,73.1,-0.2409,0.0221,0.263,1066.8902,0.148074,32.01,-1769.333161526,-1780.012109688,-1790.088021701,-1646.768731155
CC1=CC(CC1)OC=O,4.5864,81.3,-0.2514,0.0027,0.2541,1527.3843,0.158456,32.655,-1890.7831359131,-1901.9408734421,-1912.60978146,-1763.2965249461
Cc1ccccn1,1.7418,65.77,-0.2473,-0.0197,0.2276,683.4613,0.115841,22.248,-1469.862648893,-1478.50533035,-1486.210513361,-1377.900577434
CC#CCC(=O)C,2.3414,66.31,-0.2392,-0.011,0.2282,1140.7997,0.121157,29.102,-1487.799366149,-1495.4411707511,-1503.739349767,-1393.3473389781
ON=C1CC(=O)CC1O,3.3173,68.81,-0.2468,-0.0291,0.2177,1191.1896,0.122696,31.869,-1565.3393982611,-1574.185392634,-1583.075312637,-1456.458429144
N#CC1C2CC3CC1C23,4.1625,78.25,-0.2796,0.0264,0.3059,968.7159,0.150563,27.809,-1838.214824456,-1849.904062108,-1859.979974121,-1715.199842623
CC1CC2(C)C(CO)C12,1.0825,86.73,-0.2393,0.0764,0.3157,1313.3834,0.204606,37.82,-2144.9424786741,-2159.0896690791,-2172.130561117,-1990.7120616361
CC1C=CC2(CN12)C#C,1.647,84.73,-0.2253,0.0031,0.2283,1165.3907,0.146816,32.564,-1818.3058464131,-1829.1259841001,-1839.201896113,-1695.9980672231
COC1C(O)C1OC,1.7001,64.93,-0.2234,0.0629,0.2863,981.1805,0.151456,32.173,-1624.7582254711,-1635.0713358861,-1645.147875408,-1505.142459891
CN1CC2NC2C(=O)C1,3.3525,76.55,-0.2155,-0.0156,0.2,1128.5408,0.160816,31.172,-1804.4021295,-1816.196161155,-1826.865069173,-1675.039894132
CCCC1CC2OC2C1,1.812,84.93,-0.2544,0.0895,0.3439,1482.7849,0.206678,34.622,-2167.0358155461,-2181.7967097531,-2194.837601791,-2012.4816038641
C1CC2CN=COC2O1,2.5768,71.58,-0.2537,0.0187,0.2724,1059.4222,0.151256,27.599,-1758.472863263,-1770.0033411381,-1780.079253151,-1635.311671833
CCC(CO)OCCO,1.6119,78.94,-0.2566,0.0619,0.3186,1584.158,0.203475,39.71,-2053.3575401241,-2066.751719729,-2079.7919842581,-1900.5132904671
OC1(CCCNC1)C#N,2.4739,74.8,-0.231,0.0133,0.2443,1089.1197,0.16114,33.118,-1826.222499957,-1837.756742886,-1848.425650904,-1696.9004251651
NC1=CNC(=O)OC1=N,4.2918,70.48,-0.205,-0.0329,0.1721,1085.4794,0.102923,29.364,-1443.216734226,-1450.820260779,-1458.524188772,-1346.407155742
C(N1CC1)C12CN(C1)C2,2.5207,83.19,-0.2226,0.0818,0.3043,1330.4085,0.184052,31.276,-1916.177797634,-1929.782820263,-1941.637720291,-1774.1630982991
CC(=O)C1C2C3CC1N23,1.9202,74.4,-0.2378,-0.0207,0.2171,1068.6118,0.147618,29.718,-1774.3318982201,-1785.323345864,-1795.399257877,-1652.740734308
OCC1=CC=NOC1=N,2.9634,72.93,-0.2381,-0.0686,0.1695,1144.4706,0.112548,29.505,-1499.673091447,-1507.9486801391,-1516.245604137,-1396.9599082911
O=CC1(CCC#N)CN1,3.179,74.27,-0.2775,-0.054,0.2235,1499.0713,0.135216,32.051,-1690.3624088941,-1699.761238696,-1709.244154704,-1575.7290647741
CC1CC2C3CC2(O)C13,1.2688,81.94,-0.2547,0.079,0.3337,1037.671,0.184009,32.331,-2022.644112119,-2036.3677339491,-2048.222633977,-1879.9768034241
c1cc(c(nc1)C#N)O,4.2958,75.05,-0.2579,-0.0684,0.1895,1044.515,0.091679,26.414,-1486.3347601431,-1493.5115805761,-1500.622512564,-1396.3480870161
CC12NC1(C#N)C1NC21,6.0339,74.06,-0.2593,0.0109,0.2703,1000.1379,0.12501,29.65,-1588.971387201,-1598.333821481,-1607.223741484,-1479.2696363121
OCC1C=CCC1=NO,1.1158,76.72,-0.2364,0.0086,0.245,1304.7566,0.146816,33.268,-1728.0386767631,-1738.3913202451,-1748.466604749,-1606.2504750251
C1C2CC3OCCC1C23,1.285,80.71,-0.2322,0.0754,0.3077,981.9529,0.18628,29.283,-2024.9797006171,-2039.271845601,-2051.126745629,-1881.9189437791
C1CC11OCCC2OC12,2.3716,75.29,-0.2456,0.0851,0.3307,1041.918,0.160456,30.118,-1843.4375818631,-1855.641376895,-1866.310284913,-1713.8450506921
C#CCC1(CC1)C#C,0.9427,76.01,-0.2452,0.0429,0.2881,999.6898,0.127669,31.796,-1637.8555933191,-1646.7655936101,-1655.656141122,-1531.965959605
CC12C3NC(C1=O)C23O,4.8799,69.15,-0.221,0.0053,0.2263,958.1245,0.123495,30.548,-1585.0770663471,-1594.259405544,-1603.148698038,-1475.620671477
CC1NC1C(O)CCO,1.4137,79.42,-0.2447,0.0696,0.3143,1738.4509,0.192259,38.875,-1978.482538735,-1991.1889684761,-2003.636237,-1831.741441612
CC(O)C(OC=O)C=O,5.2678,67.1,-0.265,-0.0459,0.2191,1364.5208,0.13152,34.68,-1648.4818307251,-1657.283899468,-1666.7668154761,-1534.169771213
CC1C(=O)N2CC12C=O,3.5673,70.44,-0.26,-0.0626,0.1974,1126.2356,0.122219,30.722,-1617.986775852,-1626.840300333,-1635.729592827,-1509.2419761881
C1OC2C1C21CC2OC12,2.8661,71.9,-0.2319,0.0654,0.2973,1056.0247,0.13589,27.785,-1672.9157761671,-1683.62547227,-1693.108388278,-1556.5410945721
N=C1CCOCCO1,2.1303,65.83,-0.2585,0.0183,0.2768,909.9134,0.143981,27.387,-1598.5101515101,-1609.017789715,-1618.500705723,-1484.482353575
N=C1OCC2CC3C1N23,3.1073,73.09,-0.242,0.0127,0.2548,925.5029,0.139337,26.935,-1670.9817934291,-1681.896684975,-1691.379600983,-1553.960777564
c1c(nc2n1CCN2)O,3.7683,71.56,-0.1731,0.0527,0.2258,1114.2306,0.128302,28.081,-1600.640544565,-1610.3437162321,-1619.233636235,-1490.273634136
CCc1ccc(=O)[nH]n1,3.6147,79.25,-0.2333,-0.0583,0.1751,1331.685,0.137596,30.302,-1721.669460413,-1731.692034161,-1741.1749501691,-1605.937348034
COC(C)=NC1CC1O,2.6102,80.53,-0.228,0.0173,0.2453,1444.6973,0.168353,36.416,-1866.407548808,-1877.8087598291,-1889.070663852,-1732.549838964
CC1C2OCCC12C=O,2.0055,76.8,-0.2468,-0.0197,0.2271,1117.1512,0.158944,31.887,-1864.5645548751,-1876.0630297911,-1886.731937809,-1735.977920631
O=CC1(CN1)C1CN1,0.8576,66.03,-0.2497,-0.046,0.2037,932.2658,0.130827,27.758,-1505.714748099,-1515.195154071,-1524.085701583,-1398.4778525621
O=CC1CC(=O)NC=C1,3.5923,72.75,-0.2286,-0.042,0.1866,1150.0506,0.124979,29.661,-1660.346770897,-1669.494597099,-1678.383889593,-1551.573733328
N#CC1=CC2C3CN2C13,4.6567,77.81,-0.2408,-0.0651,0.1756,1069.7216,0.115045,25.638,-1572.4007570381,-1581.7054604901,-1590.002384488,-1468.8956575241
CC1OC1C1OC1(C)C,0.212,80.57,-0.2581,0.0742,0.3324,1469.0269,0.17887,37.042,-1969.885665435,-1982.148446313,-1994.002718832,-1829.528217369
CN1CC(=O)C1CCO,2.7362,77.2,-0.2333,-0.0255,0.2078,1501.6235,0.16861,35.483,-1864.468545998,-1876.001533909,-1887.262810423,-1730.297081654
C#CC12C3CN1CCC23,1.7191,83.03,-0.2275,0.0315,0.2591,1011.1873,0.149276,29.675,-1807.32004635,-1818.7727131091,-1828.848625122,-1684.3897782321
CCC1OC2CC3C2C13,1.5375,81.14,-0.2344,0.0874,0.3218,1128.0063,0.184313,31.242,-2024.4745558721,-2038.270341237,-2050.124613756,-1882.077703556
CC12CN1CC(=O)C2=O,3.6029,70.24,-0.2313,-0.0927,0.1386,1026.2747,0.123234,30.151,-1629.9615300991,-1639.118768936,-1648.008688939,-1520.694015438
C1C=CNC(=O)NC1=O,3.7965,69.42,-0.2383,-0.0117,0.2267,1065.0273,0.11549,28.255,-1566.7443909121,-1575.383307315,-1583.680231313,-1463.6088941991
COC1(C)CC1(C)C=O,2.3489,80.92,-0.2478,-0.0255,0.2224,1256.5941,0.178377,38.172,-1984.10188183,-1996.1644873371,-2008.019387365,-1843.2192087311
Cn1cc(c(c1)N)C#N,6.2511,81.61,-0.1991,0.0003,0.1994,1250.8528,0.125766,32.006,-1661.409143634,-1670.073787906,-1678.963707909,-1552.8965223
OC12CC1NC(=O)NC2,3.976,68.69,-0.2328,0.054,0.2868,1080.4797,0.138129,31.013,-1657.0661538451,-1667.253134951,-1676.736050959,-1540.3996805651
C1CC1c2c(onn2)N,4.9484,72.38,-0.2214,-0.0135,0.2079,1143.8721,0.124208,30.636,-1558.859740327,-1567.924735341,-1576.814655344,-1449.710824867
OC12CN3CC(O)(C1)C23,3.4465,71.11,-0.2095,0.0658,0.2754,983.4048,0.147039,31.534,-1706.267252008,-1717.2994877371,-1727.3753997501,-1583.141201082
OC12CN3CC(=O)C1C23,1.9208,68.86,-0.2221,-0.0162,0.2059,972.0791,0.125136,28.212,-1605.382002569,-1615.207538491,-1624.097458494,-1495.207737403
NC1C2(N)CNC12C#N,4.2603,76.23,-0.221,0.008,0.229,1079.8059,0.137667,33.057,-1610.7528521,-1620.422138281,-1629.905054289,-1494.541950354
CC12CC1CCC2O,1.4705,73.72,-0.2492,0.0773,0.3265,907.2217,0.178121,31.288,-1893.2379511211,-1906.0592150091,-1917.321746541,-1759.558453833
c1ncnc(n1)CC=O,2.0929,70.0,-0.2612,-0.0627,0.1985,1250.7668,0.102021,26.245,-1488.596930088,-1496.298348045,-1504.002276038,-1392.8453317781
O=CC1C(C#C)C1C#N,3.9972,73.44,-0.2661,-0.0476,0.2185,1130.504,0.098534,30.93,-1531.8235150621,-1538.7982775971,-1546.50220559,-1436.9956100001
COCCC1CC1(C)C,0.9234,91.49,-0.2491,0.088,0.3371,2044.3248,0.226322,40.725,-2280.5804315511,-2295.709046032,-2309.93593008,-2114.433618603
COCC(=NO)C#C,1.289,69.79,-0.2408,-0.0319,0.209,1216.849,0.114999,31.602,-1413.305890232,-1420.8836889161,-1429.181240423,-1314.203393862
OCC12CC1CC21CC1,1.4171,83.14,-0.2372,0.0707,0.3079,1118.5093,0.182249,34.29,-2006.3326431731,-2019.4902518851,-2031.345151913,-1864.538199497
C(COC(=O)CC=O)O,1.368,67.3,-0.2635,-0.0363,0.2272,1781.9313,0.132616,33.642,-1655.8594540381,-1664.666542853,-1674.149458861,-1542.6649880551
O=CC1CCNC(=O)N1,5.6938,70.2,-0.2431,-0.0413,0.2018,1192.7772,0.137352,30.759,-1677.1935050201,-1686.9989606541,-1696.481876662,-1561.627055017
CC([NH3+])C(C)(O)C([O-])=O,4.9404,70.29,-0.2551,0.0202,0.2752,1151.0227,0.169339,37.881,-1851.0103604751,-1862.454869617,-1873.7167736401,-1715.9697961661
O=C1NC(=O)C2CCC12,2.1953,69.17,-0.2547,-0.0187,0.236,1021.177,0.126798,27.479,-1671.699663725,-1681.358909762,-1690.248202256,-1562.359985529
COC(C=O)C1CCO1,1.9426,72.04,-0.2429,-0.0311,0.2117,1275.4152,0.156575,33.375,-1791.3806902411,-1802.221535725,-1812.890443743,-1663.831955883
CC1=C(OC=N)C=NO1,1.8899,71.38,-0.2488,-0.0232,0.2256,1275.7081,0.11167,29.393,-1505.834602318,-1513.8598149191,-1522.1567389171,-1403.9848715461
CCC1(O)C2CC1OC2,1.5174,77.24,-0.2406,0.0789,0.3195,1106.8352,0.183558,33.2,-1975.4184122881,-1988.932446112,-2000.78734614,-1832.9060983161
O=COC1CCNC1=O,6.7826,67.22,-0.2563,-0.0001,0.2563,1249.3895,0.125143,29.486,-1614.8674286131,-1623.8947730871,-1632.78469309,-1505.9481814471
CC1C2OCC1(C)C2C,1.7539,84.93,-0.2318,0.0805,0.3123,1119.0695,0.205731,36.113,-2157.8503388041,-2172.527774314,-2185.568666352,-2002.585786934
O=CC1NC11CC2CC12,3.7971,78.31,-0.2405,-0.0225,0.2181,1217.5155,0.147391,30.515,-1769.372694593,-1780.395517687,-1790.4714297,-1647.064287894
C1C2N1CC21CC2NC12,2.2385,78.88,-0.2285,0.0771,0.3055,1066.2552,0.161154,29.202,-1801.642972427,-1814.0431777761,-1824.712085794,-1671.780612386
CC1OC(C)C(CO)=C1,2.2506,82.18,-0.2251,0.0252,0.2503,1363.1876,0.180629,36.385,-1992.5293277001,-2004.9433382471,-2016.798238275,-1851.644772074
CC1CC2C(C#C)C12,0.8821,77.41,-0.2414,0.0492,0.2905,902.4308,0.153259,30.376,-1776.262115904,-1787.3778103301,-1797.453722343,-1656.237841965
CC1C2C1C(=O)N2C,3.6797,69.06,-0.2314,0.0169,0.2483,857.1228,0.141837,29.027,-1647.900757391,-1658.050715466,-1667.534258983,-1534.2733101981
C#CC12C3CCC1OC23,1.2591,79.07,-0.2278,0.0347,0.2625,1013.5378,0.136755,29.163,-1748.4044813581,-1758.9861656251,-1768.469081633,-1632.2613505841
OCCN1CC2OC2C1,2.5417,74.75,-0.2238,0.0866,0.3104,1283.4775,0.172232,31.702,-1854.4930354251,-1867.0557656051,-1878.317669628,-1719.031412577
NC(=[NH2+])C1=CN=N[N-]1,10.3832,66.62,-0.2315,-0.0501,0.1814,889.9875,0.097468,26.478,-1254.42186645,-1261.4493397411,-1268.560899238,-1166.140135276
COC1CC2(CC2)CO1,0.5788,79.28,-0.2573,0.0884,0.3457,1344.803,0.182739,33.388,-1980.1780680531,-1993.2471979961,-2005.101470515,-1839.0036032691
CC(=O)C1CC1,2.6757,54.41,-0.2425,-0.0086,0.2339,601.0355,0.118794,23.02,-1346.624901365,-1354.96135843,-1362.66716895,-1257.165963307
c1nc(c(o1)C2CC2)O,0.631,73.3,-0.2018,0.0042,0.206,1165.138,0.125352,29.207,-1637.4928931171,-1646.819559384,-1655.709479387,-1528.39229585
c1c(nnnn1)C(=N)N,2.3489,68.72,-0.2602,-0.1098,0.1504,1092.5062,0.089558,27.7,-1261.302502635,-1268.091522506,-1275.202454494,-1171.109379047
CC1(OCCO1)CCO,2.1488,74.29,-0.2506,0.0815,0.3321,1310.8679,0.18105,35.789,-1937.2219394581,-1949.6880332521,-1961.5429332801,-1796.223177194
COC12CC1N(C)C2C,1.7561,82.71,-0.1986,0.0772,0.2759,1242.0553,0.1921,36.795,-2013.0463619641,-2026.4311289341,-2038.879024967,-1864.9247450411
OC12CC=CC1C2C=O,2.6119,74.78,-0.2312,-0.0221,0.2092,1085.9956,0.135189,30.974,-1735.992980847,-1746.0456750271,-1755.527963526,-1620.275301175
CC12CC3C(C1)OC23C,1.5125,81.27,-0.2306,0.0842,0.3148,979.7599,0.183052,32.546,-2023.8934825381,-2037.5963965711,-2049.451296599,-1881.1301649661
C1CC11CC2CC2C=C1,0.3336,89.21,-0.2173,0.0237,0.241,1156.8773,0.185004,31.68,-2083.255206429,-2097.1168802391,-2108.971780267,-1940.9443228461
Cc1cn(c(=NC)o1)C,3.1783,83.52,-0.1762,0.0355,0.2117,1297.999,0.157572,34.687,-1832.3595379771,-1842.853998493,-1853.522906511,-1705.8204656
CC1(CCC=C1)C#C,0.7957,79.03,-0.2434,0.0177,0.2611,943.1804,0.153202,31.078,-1803.303361241,-1814.2477457101,-1824.324285232,-1683.542641082
CC1OC11C(C)OC1=N,3.3667,74.42,-0.2655,0.0056,0.271,1155.2077,0.145826,32.984,-1740.7187511261,-1751.1354005261,-1761.211312539,-1618.588556983
OC1=CNN=CC1=N,4.7604,67.34,-0.1952,-0.0243,0.1709,820.2465,0.097971,25.43,-1300.075656236,-1307.478379909,-1314.589939406,-1211.6383028301
C1CC1CC(C=O)C=O,2.049,77.33,-0.2574,-0.0558,0.2016,1480.9028,0.156322,33.849,-1862.5866465071,-1873.399254086,-1884.068162104,-1735.7601750081
OCC1COCC1C#N,1.9322,71.6,-0.2717,0.0269,0.2986,1228.5467,0.148677,31.825,-1755.410619343,-1765.856761666,-1775.93204617,-1633.9091892181
CC1CCC2(C)C(O)C12,1.3974,85.29,-0.2384,0.0685,0.307,1179.6357,0.206095,36.837,-2168.5600349071,-2183.1100860901,-2196.150978128,-2013.441065125
CN1CCCC(=O)C=C1,5.8743,87.75,-0.2043,-0.0225,0.1819,1299.9554,0.172781,32.682,-1946.052246106,-1958.314399475,-1969.576303498,-1811.0813352961
CC1CC(=NO)C2OC12,1.8653,75.9,-0.2455,-0.0014,0.2441,1220.7468,0.147301,31.874,-1723.368754785,-1734.1550069861,-1744.2309189991,-1600.873977913
CC1=NC(=N)N=CO1,4.5195,63.85,-0.2571,-0.0395,0.2176,854.8647,0.0967,24.487,-1325.900161622,-1333.176128477,-1340.287687974,-1238.018153681
CC1C=C2CCC2C1O,0.9723,85.53,-0.222,0.0241,0.2462,1152.7814,0.183233,33.656,-2027.6660666461,-2041.0182031481,-2052.873103176,-1885.5227279661
CC1(C#N)C2N1CC2=O,2.946,71.6,-0.2696,-0.0547,0.2149,1113.9871,0.111366,29.924,-1549.467185615,-1557.745284343,-1566.041580832,-1446.787260436
CC1=CCCC1=O,3.1894,64.18,-0.2347,-0.0368,0.198,728.6143,0.125279,24.789,-1519.659880606,-1528.653339594,-1536.950891101,-1421.5720662891
C#CCC#CC#CC=O,3.9986,97.21,-0.2647,-0.0852,0.1795,2396.9183,0.085557,31.918,-1485.3043903651,-1490.8132918761,-1497.924223864,-1399.331264802
CC1NC1C1=COC=N1,0.8731,74.06,-0.2323,0.005,0.2372,1201.6557,0.137646,29.174,-1693.6267107121,-1703.813064309,-1713.295352808,-1577.860085338
C[NH2+]CC1=NON=C1[O-],6.2407,67.7,-0.2585,-0.0333,0.2252,1279.3479,0.125193,29.523,-1496.99174549,-1506.144591764,-1515.034511767,-1387.357138064
C1C2CC1OCC=CC2,1.3775,83.36,-0.2346,-0.0054,0.2292,1012.1774,0.185183,31.16,-2005.4578956271,-2019.4777017051,-2031.332601733,-1862.4561246351
CC1OC(=O)NC1=N,2.3469,60.06,-0.2731,-0.0059,0.2672,878.0556,0.108452,26.206,-1408.442695482,-1416.405157183,-1424.109712685,-1314.01012109
OCC12CC1C(N2)C#N,5.5578,73.08,-0.2538,0.0165,0.2702,1270.2322,0.136197,31.567,-1661.8822854201,-1671.6626406941,-1681.145556702,-1546.4250219831
CC(O)(CC#C)C1CC1,1.7266,84.36,-0.252,0.0483,0.3004,1376.4387,0.179057,38.932,-2008.272273492,-2020.4440655651,-2032.298965593,-1867.872154814
OC1(CC=CC1)C#C,1.151,71.27,-0.2437,0.0246,0.2683,895.1237,0.129269,29.825,-1620.186194897,-1629.5542767581,-1638.44482427,-1513.352787647
CC12CC1(OC2=O)C#N,4.0526,68.05,-0.2931,-0.0364,0.2568,1049.7261,0.099687,29.163,-1506.4627388271,-1513.864207482,-1521.568135475,-1410.639604491
CC1C(C)C(C)=CC1=O,4.0031,86.29,-0.2288,-0.0358,0.193,1249.7341,0.181739,35.72,-2073.489911371,-2086.1731232791,-2098.027395798,-1932.3637647801
CC1CC2CC(=O)N12,3.5406,68.15,-0.2354,-0.0005,0.2349,840.3843,0.142824,27.453,-1648.7077339651,-1659.3239312271,-1668.807474744,-1534.594594806
c1ccocccnc1,1.1852,82.52,-0.2152,-0.0286,0.1866,1017.0633,0.125222,28.819,-1663.8965893101,-1673.330559616,-1682.220479619,-1554.6723727701
C1C2C3C4CCC2C1C34,0.0833,84.2,-0.2424,0.0901,0.3324,922.4184,0.188207,27.595,-2081.344441524,-2096.0526249751,-2107.906897494,-1938.1412401431
c1c2c(c([nH]1)O)CCN2,1.2799,75.58,-0.1625,0.0655,0.228,1098.1349,0.138863,30.724,-1703.188065345,-1713.3022554071,-1722.785171415,-1586.8573093801
C1CC2CCOCCC12,1.2304,85.05,-0.2417,0.0787,0.3204,1218.4747,0.208907,32.643,-2161.885849183,-2177.2165215621,-2190.2574136,-2006.44747732
CC(C#N)C1CC1CO,2.9424,79.81,-0.2691,0.0343,0.3033,1460.7986,0.16964,36.189,-1924.6918397461,-1936.1112485281,-1947.373152551,-1790.926373725
CC(C)(C)C1CC2CC12,0.2665,91.58,-0.2458,0.075,0.3208,1279.8497,0.228401,38.68,-2326.868005427,-2343.0276171951,-2357.254501243,-2158.908318978
NCC(N)(C#N)C(N)=O,3.9923,69.02,-0.2527,-0.0056,0.2471,1142.2343,0.13618,36.224,-1609.663496476,-1618.485017998,-1627.967934006,-1494.435273824
CC1OCCC1=NO,1.0914,67.32,-0.2458,0.003,0.2487,979.0962,0.141746,29.645,-1580.227049286,-1590.2960587,-1599.779602217,-1466.6523128491
N#CC1(CC2CO2)CO1,2.7387,68.88,-0.2779,-0.0052,0.2727,1238.9485,0.122664,30.544,-1598.959447954,-1607.7897546021,-1616.679674605,-1490.724185598
OC12CC(C1)(C2)C1CO1,0.4703,76.06,-0.2597,0.079,0.3387,1241.1695,0.158971,31.688,-1815.5818298441,-1827.374606481,-1838.043514499,-1686.6895987171
CC1C2CC2(C)C2CN12,1.5061,84.97,-0.2255,0.0917,0.3172,1102.2335,0.195192,34.028,-2089.447465241,-2103.7283150631,-2116.176211096,-1940.3406591881
C1C(CC1=O)C#N,2.2107,55.56,-0.2676,-0.0438,0.2238,791.5046,0.089595,22.736,-1264.053502091,-1270.704469982,-1277.223660983,-1185.47117753
CC1C=C(C=O)C2OC12,4.0958,76.75,-0.2539,-0.0658,0.1882,1197.8905,0.135382,30.026,-1738.5902405981,-1748.6605050301,-1758.1427935291,-1622.99555269
c1c(c(c(o1)C#N)N)N,6.0588,74.82,-0.2177,-0.0241,0.1936,1152.1992,0.102786,30.457,-1473.9916581131,-1481.29147031,-1488.995398303,-1377.73993513
CC1CNC(=O)NC1=N,2.2448,74.8,-0.2534,0.003,0.2563,1113.3178,0.150606,31.74,-1748.255761725,-1759.001225841,-1769.076510345,-1625.488645947
CC(=NO)C1CC=CC1,0.4855,83.24,-0.2349,0.0179,0.2528,1383.3351,0.17021,34.412,-1912.016785455,-1923.940083964,-1935.201360478,-1777.685306316
C1OC2C3CCCC12O3,0.7061,75.33,-0.2459,0.0279,0.2738,947.1977,0.16081,29.126,-1779.5094749791,-1792.035809637,-1802.704717655,-1649.396738847
CC1CCCCOCC1,1.1014,88.77,-0.2415,0.0808,0.3223,1331.5527,0.231243,36.593,-2293.910605238,-2310.3281232051,-2324.555007253,-2125.5624907181
CCCC(O)CC(N)=O,3.7025,79.85,-0.2347,0.0367,0.2714,1921.2373,0.192614,39.305,-2029.6251497441,-2042.34099212,-2054.788888153,-1882.9386459041
C1COCC=C1C(=O)N,2.9042,75.86,-0.2437,-0.0253,0.2183,1284.994,0.149027,31.845,-1776.796753572,-1787.5083322021,-1797.584244215,-1654.5216048501
COC1CC2OCC12C,2.2554,78.76,-0.2369,0.0761,0.313,1192.4074,0.181245,34.214,-1960.593512163,-1973.491332149,-1985.346232177,-1819.0544646501
O=CN1C2CN3CC3C12,2.3732,73.9,-0.2353,-0.0068,0.2285,1111.8431,0.137544,27.867,-1668.123489934,-1678.7183518901,-1688.201267898,-1551.594441125
OC12C3CC1CCCC23,1.376,80.78,-0.2388,0.074,0.3128,1023.2668,0.185403,31.744,-2028.111598036,-2041.9594666481,-2053.814366676,-1885.306237361
CCn1cnc(n1)C#N,7.3572,74.88,-0.2792,-0.0396,0.2396,1312.4282,0.114551,28.358,-1543.211548394,-1551.505962356,-1559.802258845,-1440.719248406
CC1CC(NC=O)C1C,3.6977,84.57,-0.2459,0.0319,0.2778,1505.3294,0.193721,36.622,-2067.930181631,-2081.237764994,-2093.685033518,-1920.64189666
C1CC23C1C1C2COC31,1.5005,79.76,-0.2279,0.0815,0.3095,965.1401,0.16151,27.615,-1844.1943577171,-1857.0639397981,-1867.732847816,-1713.9849851991
C1CC23OCC(C=C2)C13,1.3509,78.95,-0.2366,0.0089,0.2455,885.5612,0.162365,27.968,-1884.8782762231,-1897.778606245,-1908.447514263,-1754.525204144
[NH3+]CCC(C#N)C([O-])=O,6.898,68.99,-0.262,-0.0016,0.2604,1169.1576,0.136531,32.508,-1668.245854189,-1677.6271137391,-1687.1094022381,-1553.2052567281
CC1CC11CCCOC1,1.3804,86.0,-0.241,0.0836,0.3247,1293.6222,0.207332,34.658,-2165.4275099791,-2180.3703817961,-2193.410646325,-2010.1667231631
Cc1c(c[nH]c1C#N)N,5.08,82.17,-0.2005,-0.0143,0.1862,1203.5521,0.125544,32.672,-1664.891191075,-1673.4974770101,-1682.386769504,-1556.033439791
CCC(=O)C(C)CO,1.2831,71.54,-0.2396,-0.009,0.2306,1306.9398,0.173894,35.594,-1851.470952081,-1862.759838991,-1874.022370523,-1720.346671441
CCN1CC1COC,1.9909,76.62,-0.2175,0.0795,0.2969,1236.9569,0.187219,33.756,-1873.555503827,-1886.2380882261,-1898.093615763,-1734.809498873
CC1C2N1CC=C2CO,2.2764,81.96,-0.2105,0.0234,0.234,1369.5277,0.170626,33.731,-1913.0509202871,-1925.1756491851,-1936.437553208,-1777.985883127
O=C(C1CCO1)N1CC1,1.8327,73.47,-0.2381,-0.0058,0.2322,1208.3174,0.14766,30.488,-1731.9361351621,-1742.543547298,-1752.619459311,-1610.441607636
CC12COC(O1)C(O)C2,1.1598,69.76,-0.2451,0.0723,0.3174,1022.9823,0.160089,31.465,-1818.0272324171,-1829.9379807461,-1840.6068887641,-1688.36316522
CC1C2CN2C1C=O,1.9125,67.27,-0.2428,-0.032,0.2108,868.4806,0.141311,28.387,-1624.630841144,-1634.906928528,-1644.390472045,-1511.071164923
C#CCn1cncn1,3.1557,63.95,-0.2657,0.0056,0.2713,953.7118,0.096902,24.504,-1341.491250236,-1348.668698178,-1355.780257675,-1254.6891852841
OC1CC=CCCC=C1,1.4192,85.63,-0.2331,0.0138,0.2469,1108.7133,0.184451,33.729,-2036.5522215951,-2049.857294922,-2061.71219495,-1894.5224620441
CCC1OC2C3CC2C13,1.3492,82.36,-0.2346,0.0987,0.3333,1215.2781,0.184181,30.842,-2015.901527914,-2029.74688649,-2041.601786518,-1873.47832022
OC12C3CC1C3CC2=O,2.4847,72.48,-0.2482,-0.0226,0.2256,936.8231,0.137197,28.355,-1727.418070362,-1738.1949099281,-1747.677825936,-1610.7365368661
COCC1C2C3OC1C23,1.5475,74.96,-0.2327,0.0735,0.3062,1300.0305,0.158888,30.423,-1806.5281299921,-1818.3491445341,-1829.017425043,-1677.9314556041
Cc1c[nH]c(c1C=O)C,5.4062,83.66,-0.2139,-0.0218,0.1921,1211.1437,0.147138,33.337,-1844.9756064221,-1855.1224269521,-1865.197711456,-1723.8933523091
C1CN1c2c(nn[nH]2)O,3.1875,68.35,-0.2211,0.0021,0.2232,1063.0737,0.114252,28.281,-1440.383531091,-1448.935223743,-1457.232147741,-1337.426874443
CC(=O)C(CO)C(=O)C,3.2832,72.54,-0.2547,-0.0384,0.2162,1285.1995,0.155203,36.721,-1834.5156589011,-1844.7898637581,-1855.458144267,-1707.631456574
CC1C2C1C(C#C)C2O,1.6239,81.91,-0.2508,0.0369,0.2877,1204.1076,0.157706,34.643,-1870.5578933341,-1881.8154047941,-1892.483685303,-1742.1620218261
CC(=O)C1(CO)CC1O,3.9766,73.16,-0.2396,-0.02,0.2196,1186.9841,0.156695,35.916,-1811.1447137051,-1822.0068944951,-1832.6758025131,-1682.8078280431
Cc1cn(nn1)CC#N,3.0809,72.82,-0.2627,-0.0191,0.2436,1322.6128,0.11304,29.022,-1523.903096464,-1531.9364666821,-1540.23339068,-1422.2359708111
N=COC1CCCOC1,2.7449,78.52,-0.249,0.0232,0.2722,1487.1011,0.172336,32.143,-1878.99412433,-1891.3441289591,-1902.605405473,-1743.868218797
CN1CC1C(F)(F)F,1.2894,51.0,-0.2458,0.0851,0.3309,854.6665,0.10319,27.464,-1297.4570611791,-1305.130241231,-1312.8347967331,-1203.738592029
CC12OCC1CC21CO1,1.6357,74.89,-0.2391,0.059,0.2981,1024.0454,0.15807,31.706,-1829.5420225671,-1841.2488304711,-1851.917738489,-1700.6127684091
CC1OCC1C(N)=O,4.4321,64.35,-0.244,0.0172,0.2612,933.4401,0.141588,30.508,-1611.3063150381,-1620.97497371,-1630.458517227,-1498.625151417
CC(=NO)C(O)CC#C,1.5327,77.8,-0.2527,-0.0011,0.2515,1536.4601,0.143106,37.887,-1702.1495379501,-1711.459261474,-1721.535173487,-1581.882418028
CC12OC1CCC21CN1,1.3166,78.07,-0.2424,0.0701,0.3125,1043.3034,0.171799,32.303,-1911.3974340721,-1924.0749983991,-1935.336902422,-1775.413723736
CC(O)C(OC=O)C#N,4.9725,67.43,-0.2978,-0.0235,0.2743,1366.363,0.120684,34.053,-1588.1619005911,-1596.082946698,-1604.972866701,-1480.901787221
C1C2C1C1CC2C2CC12,0.1401,83.37,-0.2498,0.0967,0.3465,920.0119,0.187677,28.375,-2073.789233164,-2088.5827578391,-2100.437657867,-1930.193211149
C1CN=C(C(=O)CN1)N,0.7933,75.94,-0.2211,-0.057,0.1642,1143.5576,0.149971,32.027,-1710.640989738,-1721.367628584,-1731.442913088,-1588.069656768
CN1CC1COC(C)=O,1.5149,76.74,-0.2292,0.0148,0.244,1415.2486,0.168579,35.371,-1876.731954385,-1888.1425780411,-1899.404482064,-1743.425824952
O=C1CNC(CO1)C#N,0.5102,66.29,-0.2546,-0.0118,0.2427,1236.7127,0.114148,28.66,-1532.6907325,-1541.045387326,-1549.342311324,-1430.043437789
CC(C)C1(C)COC1=N,2.3368,82.31,-0.2612,0.0311,0.2922,1160.3088,0.193156,37.207,-2057.9734963281,-2071.3281428661,-2083.776038899,-1909.937848138
CC1(CNC1C#C)C#N,3.1362,79.21,-0.2544,0.0063,0.2607,1152.2944,0.134961,33.461,-1712.424370316,-1721.8828134731,-1731.365729481,-1597.233798204
COC1C=CC(C)C1=O,3.1905,78.42,-0.2385,-0.0235,0.215,1287.1039,0.157433,33.592,-1870.3928584671,-1881.4006213451,-1892.068901854,-1742.8591843251
CC1C2CN2CC1CO,2.6142,80.75,-0.2217,0.0737,0.2954,1205.9466,0.195597,34.691,-2034.8460246241,-2048.7873920771,-2061.23528811,-1886.1759648351
CC1OC(=O)C2OC12C,4.7025,68.26,-0.26,-0.0106,0.2494,1062.6933,0.134747,31.14,-1706.4542496901,-1716.353831674,-1725.836120173,-1590.570907642
CCC1CC2CC(C1)O2,1.5599,84.25,-0.2354,0.0746,0.31,1310.1901,0.20815,33.394,-2163.411323562,-2178.5907662721,-2191.63165831,-2008.1260638951
C1CC2CCC1OC=N2,2.3336,77.06,-0.2391,0.029,0.2682,930.28,0.175893,28.957,-1944.808523268,-1958.0740635281,-1969.335967551,-1808.4570926581
CC(O)C1(C)CN1,2.6786,63.57,-0.2329,0.0638,0.2967,772.3621,0.159009,30.426,-1612.337312325,-1623.205140696,-1633.282307727,-1494.316674623
c1cc[nH]c(=O)c(=O)c1,6.1444,78.24,-0.2336,-0.078,0.1556,1055.3117,0.103377,26.987,-1536.4645716261,-1544.381852679,-1552.085780672,-1440.39670878
NC1=NCC(=O)C1C#N,3.5518,68.64,-0.258,-0.0495,0.2085,1075.3305,0.10147,29.439,-1481.625305098,-1489.026773753,-1496.730701746,-1385.654078638
CCCN1CC=CC1=O,3.9861,82.32,-0.2343,-0.0251,0.2092,1438.1388,0.171513,33.134,-1960.826945511,-1972.8713532571,-1984.13325728,-1826.533116912
C1C(CN1C=O)CCO,5.1433,78.61,-0.2394,0.027,0.2664,1832.8285,0.170226,34.176,-1876.554996847,-1888.091122303,-1899.353026326,-1743.272712756
[NH3+]C(CO)(C#C)C([O-])=O,3.6388,66.71,-0.2576,-0.0072,0.2505,1088.8526,0.122647,34.555,-1567.7496603301,-1576.0741947241,-1584.9641147271,-1459.2131936541
CCOC(C)C(O)C=O,3.1078,76.54,-0.2574,-0.0289,0.2285,1450.5492,0.178308,38.219,-1939.1847876101,-1950.9976445351,-1962.852544563,-1799.2145125971
OCC#CC1C2CCC12,1.1814,85.82,-0.2366,0.0325,0.2692,1583.766,0.158856,33.119,-1869.4603800931,-1880.6168626041,-1891.285770622,-1742.4889540151
COCC(C)N1CC1C,2.0178,86.74,-0.2205,0.081,0.3014,1462.9999,0.21511,39.399,-2151.2985173351,-2165.8165655591,-2179.450453602,-1990.925414696
CCCNC(C)(C)C#N,4.2931,87.34,-0.2374,0.0367,0.274,1754.854,0.203656,40.587,-2124.4517997881,-2137.8020537631,-2150.842945801,-1971.2492424921
CC1N2C3CC2C1(C)C3,1.5423,85.01,-0.22,0.0868,0.3068,1031.2194,0.195994,32.628,-2077.947735307,-2092.512219197,-2104.96011523,-1928.570472875
CCC#CCCCO,1.2814,81.48,-0.2404,0.0618,0.3022,2108.6514,0.174898,35.302,-1873.7719944321,-1884.9805601901,-1896.243091722,-1744.2258989271
OCC1CC2C3CC2C13,1.2486,82.38,-0.2623,0.0798,0.3422,1222.074,0.184943,30.89,-2012.925880236,-2026.764963722,-2038.61986375,-1870.524635357
Cc1c(cno1)NC=O,5.5128,71.59,-0.2307,-0.0165,0.2142,1211.0312,0.112452,29.406,-1528.2360461091,-1536.270671345,-1544.567595343,-1426.605315978
C1C2OC1C1NC21,1.5021,55.34,-0.234,0.0775,0.3114,532.7787,0.116425,20.008,-1327.974706376,-1337.438797114,-1345.143980125,-1234.397426751
NC1=NC2CC2OCO1,1.8228,70.79,-0.222,0.039,0.261,1024.6766,0.137646,29.993,-1629.853598551,-1640.144118642,-1649.62703465,-1513.234815955
N=C1CC2CCC(=O)N12,5.6896,75.62,-0.2479,-0.0097,0.2383,1046.2786,0.138203,28.463,-1710.7125257641,-1721.2063587711,-1730.68864727,-1594.332824097
CCC1CC11C2CC1O2,2.0318,83.82,-0.2298,0.0848,0.3146,1365.2405,0.181656,33.271,-1981.4732466291,-1994.7576121591,-2006.612512187,-1839.7854794831
C(C(C#N)(C#N)C#N)O,4.9482,63.68,-0.3303,-0.04,0.2904,1056.2589,0.075131,31.123,-1325.4238822911,-1330.160947732,-1336.678256206,-1243.9449761861
c1c[nH]c(c1C#N)C#N,7.359,76.39,-0.2597,-0.065,0.1947,1089.0739,0.080395,26.322,-1422.369002719,-1428.5029031941,-1435.020839177,-1339.362739708
CC12CC(C1)N2C(N)=O,2.9674,77.02,-0.2293,0.0448,0.2741,1083.6934,0.159624,33.06,-1801.586496617,-1813.1577625771,-1823.826670595,-1672.3497630491
C1OC1C1=NCCO1,2.3848,62.69,-0.2452,0.0013,0.2465,973.678,0.119896,24.935,-1466.3034178451,-1475.139999583,-1483.43755109,-1366.3161337851
CC(O)C1=CCOC1C,2.0797,80.99,-0.2297,0.0111,0.2408,1300.3299,0.181203,36.049,-1992.2463211411,-2004.7946186141,-2016.648891133,-1851.2651291291
CC(N)(C#N)C1CN1,2.4886,68.01,-0.2579,0.0202,0.2781,907.9181,0.142315,31.573,-1590.686369298,-1600.427191505,-1609.910735022,-1477.060177123
CC1C2CC=CCC1O2,1.6077,82.47,-0.2341,0.0309,0.265,1008.6974,0.184648,31.819,-2039.047824888,-2052.7620340831,-2064.616934111,-1896.399968972
CC1OC(=N)C1CC=O,3.7077,74.05,-0.2496,-0.0239,0.2258,1354.2004,0.145895,32.752,-1758.2099369921,-1768.400055643,-1778.475967656,-1637.113250172
c1c(=O)c(con1)C=O,1.5614,65.27,-0.2617,-0.0943,0.1674,1066.4789,0.07707,25.765,-1322.9671845561,-1329.115517738,-1335.633453721,-1239.865540177
C1OC11CC2OC1C=C2,2.9631,70.8,-0.2447,0.001,0.2457,927.0196,0.137668,27.25,-1717.2191665851,-1728.206221666,-1737.689137674,-1600.379500821
OC1(CCN2CC12)C=O,1.4937,71.38,-0.2399,-0.0418,0.1981,1068.6704,0.147732,31.077,-1741.774221264,-1752.74558862,-1762.821500633,-1619.025930756
COc1c([nH]nc1O)O,1.3996,63.97,-0.2058,0.0465,0.2523,1111.505,0.112226,32.099,-1461.3780997041,-1469.0977154221,-1477.3946394201,-1358.8581893201
CC1=CN=C(N)C(=N)O1,0.9013,80.72,-0.1966,-0.0352,0.1614,1144.1199,0.125144,31.523,-1607.700020815,-1616.694107312,-1625.584027315,-1498.072943497
CN1C2C=CC11COC21,1.1409,76.03,-0.2043,-0.0019,0.2024,895.1879,0.147824,29.315,-1718.9661516411,-1730.580715722,-1740.656000226,-1595.374489037
CCOc1c(c[nH]n1)N,1.4893,75.89,-0.1845,0.0378,0.2222,1376.2876,0.148259,33.91,-1709.554771659,-1719.566050245,-1729.641962258,-1587.9598426931
O=C1CCC2C(C#C)C12,3.0669,77.92,-0.2387,-0.0167,0.222,1032.2847,0.136021,30.648,-1780.6716216471,-1790.8328748841,-1800.315790892,-1665.1654125081
CN(C(=O)CO)C(=N)N,1.6953,72.35,-0.2396,-0.0139,0.2257,1338.37,0.147099,35.361,-1674.651466061,-1684.545400464,-1694.621312477,-1552.92162266
CC(C)(CCC=O)OC,3.6685,83.87,-0.2442,-0.0139,0.2302,1689.3547,0.201219,40.413,-2117.4908424511,-2130.7745804721,-2143.81547251,-1964.6522403751
CC1C2=CCC3C2C13C,1.0846,89.5,-0.2029,-0.0246,0.1783,1048.213,0.182096,33.265,-2033.609204385,-2047.1069229751,-2058.961823003,-1891.3516590671
CC1C2C3OC(=O)C2C13,4.6303,71.96,-0.2628,0.0042,0.267,1094.5088,0.137558,27.586,-1733.8901981881,-1744.6632727001,-1754.1461887081,-1617.323498839
CN=C1OCC11CC1C,2.0735,83.66,-0.2408,0.0295,0.2703,1263.4157,0.169866,34.294,-1917.500586606,-1929.328503747,-1940.59040777,-1782.94759679
O=CC1C2C3C=CC2C13,2.4522,77.55,-0.2284,-0.0267,0.2017,1038.5433,0.136674,27.39,-1754.540891869,-1765.324006525,-1774.806922533,-1638.4391766891
CC12CC1C(NC2)C#N,3.2159,79.25,-0.2456,0.0283,0.2739,1128.4288,0.161048,32.047,-1871.3284743861,-1883.0195945651,-1893.688502583,-1742.2291652891
CC1COCC2(CO2)C1,1.7111,78.33,-0.2457,0.0766,0.3224,1239.5215,0.18326,33.115,-1981.8202591061,-1995.173650626,-2007.028550654,-1839.5319658471
CCC1CC2CCCC12,0.1319,91.57,-0.2713,0.0772,0.3486,1338.1517,0.231789,35.124,-2350.7522529851,-2367.4584250921,-2381.68530914,-2182.603058818
CC1=CC2C3C4C3N2C14,1.8395,78.98,-0.2117,0.013,0.2247,942.3076,0.149847,27.476,-1811.6774688461,-1823.5505666351,-1833.625851139,-1688.2872366311
NCC1(C#N)C2CN1C2,5.1436,76.78,-0.2467,0.0124,0.2591,1054.6188,0.149308,31.322,-1698.128460278,-1708.9956611401,-1719.071573153,-1575.443548179
CCC1OCCC=C1,1.042,77.51,-0.242,0.0231,0.265,1088.3737,0.178016,30.571,-1897.467361781,-1910.188851738,-1921.45138327,-1764.328777251
CC12C3C1C1C3C21C=O,3.4391,78.07,-0.2319,-0.0219,0.21,1034.3488,0.133973,29.975,-1729.4493169951,-1739.6293955021,-1749.111684001,-1613.8715718301
COC1OCC2CCC12,0.4531,77.69,-0.2575,0.0775,0.3349,1112.0461,0.184171,31.811,-1981.006379933,-1994.398049502,-2006.25294953,-1839.063216624
CC1OC1C(=O)C1CO1,3.63,69.9,-0.2547,-0.0457,0.2091,1233.5514,0.133354,31.691,-1663.8194057031,-1673.34687485,-1682.829163349,-1549.067462382
COc1cncc(=O)[nH]1,5.1509,74.49,-0.2137,-0.0468,0.1669,1163.9774,0.113767,28.722,-1542.2633822951,-1550.7153010161,-1559.011597505,-1439.379516691
CC1COCC2NC2C1,1.3689,81.8,-0.2438,0.0733,0.317,1236.8172,0.196673,33.385,-2038.9373833041,-2053.24082345,-2065.688719483,-1889.757786207
CCc1nc(c(o1)C)O,0.9311,76.79,-0.2013,0.0118,0.2131,1346.6974,0.14679,33.535,-1784.8545966411,-1794.9618841041,-1805.037168608,-1663.589737409
c1c(ocn1)OCCO,2.0001,67.64,-0.2308,0.0049,0.2357,1474.8799,0.124508,29.537,-1580.0105586811,-1588.9657396201,-1597.8550321141,-1471.967314079
CC1C2(C)OC(=O)C12N,3.4926,72.84,-0.2388,0.005,0.2438,1072.062,0.146182,34.271,-1753.9359731931,-1764.1499371861,-1774.2258491991,-1631.795111397
CC1COC(=O)C(C)=C1,4.5658,79.41,-0.261,-0.0392,0.2218,1249.4798,0.159189,33.029,-1899.12461305,-1910.453660536,-1921.122568554,-1770.603239742
CN1CC1(C)C(C)(C)O,1.8325,85.32,-0.2222,0.0685,0.2907,1257.2692,0.213985,41.945,-2161.167351378,-2175.6653193141,-2189.299207357,-2000.023667687
OC1CC(CC1=O)C#C,1.2798,74.78,-0.2431,-0.0341,0.209,1264.1558,0.134688,32.669,-1732.1551358031,-1741.7999491331,-1751.282237632,-1617.2425501781
C#CCc1cc[nH]n1,2.299,68.03,-0.2451,0.02,0.2651,1011.9326,0.108264,26.522,-1457.064602838,-1464.9856489451,-1472.689576938,-1363.6052949051
C1C=CC23NC12C1NC31,2.1412,75.38,-0.2304,0.0183,0.2487,859.9087,0.139027,26.865,-1683.6957532781,-1694.8403131181,-1704.323229126,-1566.436911502
NC(=O)C1CC2CC12O,3.4454,71.58,-0.2382,0.0284,0.2665,1109.8343,0.146874,33.694,-1750.591977732,-1760.9471312501,-1771.023043263,-1628.902294907
CC12OC1(C#C)C1OC21,0.5663,71.88,-0.2465,0.0089,0.2554,999.3132,0.109261,30.641,-1544.1860698711,-1552.4967990671,-1560.793723065,-1441.6956524101
Cn1cccc1N(=O)=O,4.7537,75.35,-0.2437,-0.0719,0.1718,1062.1159,0.113642,28.138,-1487.14612928,-1495.672094063,-1503.969018061,-1384.186335087
C[NH2+]CC1=C([O-])OC=C1,3.4151,75.39,-0.1852,0.0408,0.226,1335.147,0.148934,31.542,-1762.4845283001,-1773.2067745831,-1783.2826865961,-1640.2018494701
COC1=NCC(C)(C)N1,1.568,80.12,-0.2138,0.0632,0.277,1337.7899,0.182441,35.892,-1957.230691432,-1969.8680951831,-1981.722995211,-1815.406127324
c1c(c2c([nH]1)NCC2)N,0.7524,79.7,-0.1586,0.0624,0.221,1122.52,0.151479,31.53,-1764.176292564,-1775.0729863491,-1785.148898362,-1641.217786541
C#CCC12CC3C1OC23,1.6457,77.25,-0.2343,0.0506,0.2849,1123.6504,0.134479,30.07,-1705.9566350531,-1716.2371150001,-1725.720031008,-1590.4786638191
FC1=CC(=N)C=CO1,2.9692,60.9,-0.2294,-0.03,0.1994,853.1759,0.084996,23.134,-1283.84576346,-1290.7038093211,-1297.221745304,-1202.381917571
CC12CC(CC1)(O2)C#C,1.7456,82.47,-0.2459,0.0255,0.2714,1146.2917,0.158375,33.244,-1887.4661233391,-1899.1509684281,-1909.819876446,-1758.462823119
CC(C)(C)OCC=O,3.1413,72.32,-0.2532,-0.0238,0.2294,1309.5908,0.17199,35.847,-1842.610525001,-1853.960280284,-1865.222811816,-1711.5791156931
CCOC(C)CC=O,3.2788,73.22,-0.2403,-0.0171,0.2232,1379.357,0.173278,34.622,-1843.4507595521,-1854.872050861,-1866.134582393,-1712.423115298
OCC1N=CNC1=N,5.0416,63.83,-0.2382,-0.0139,0.2243,918.8764,0.120703,27.183,-1438.011547071,-1446.696271631,-1454.993823138,-1337.063546732
CC1CC2C1C2(O)C#C,1.1127,83.35,-0.2391,0.0342,0.2733,1259.6792,0.157173,35.073,-1871.8505618741,-1883.0842279921,-1893.75313601,-1743.3768792501
OC1=CNC(=N1)C1CO1,1.8739,69.33,-0.1987,0.0149,0.2136,1258.0741,0.113939,28.715,-1523.258017212,-1531.794649648,-1540.091573646,-1420.246139772
CC1(CCC1)C(=O)C=O,1.2775,76.06,-0.2452,-0.0927,0.1525,1160.5343,0.156923,33.986,-1869.0041810501,-1879.9931186581,-1890.662026676,-1741.1592624441
C1C2CC3CC=CC13O2,1.8972,79.27,-0.2332,0.006,0.2392,946.0005,0.162579,27.895,-1897.92607086,-1910.7680425451,-1921.436950563,-1767.7443087381
Cc1c(n2c(n1)CC2)O,2.3079,77.31,-0.1875,0.0434,0.2309,1128.7905,0.136537,30.772,-1691.459922135,-1701.230237265,-1710.713153273,-1575.9298676541
COC1CC1COC=O,4.6925,75.16,-0.2607,0.013,0.2737,1818.2576,0.156826,33.946,-1804.4397800401,-1815.114963148,-1825.783871166,-1677.762655683
CC1(C)C2CC11CCC21,0.2206,90.89,-0.2275,0.082,0.3095,1060.3504,0.20614,34.725,-2138.70127416,-2153.9666856031,-2167.007577641,-1982.9635805041
CC1(O)C2C3C2N2C3C12,2.3199,72.48,-0.2238,0.0609,0.2846,897.4926,0.148088,29.849,-1761.346226974,-1772.805168823,-1782.881080836,-1637.9685449391
CC12CC(CC1)C2(C)O,1.2547,84.66,-0.2507,0.0699,0.3205,1057.4082,0.205975,36.626,-2164.6958344851,-2179.5188520831,-2192.559744121,-2009.0572872511
N#CC12CCN1C=NC2,4.1193,73.35,-0.2483,-0.006,0.2422,977.5912,0.126809,27.605,-1627.947226209,-1637.588901994,-1646.478821997,-1518.138171281
O=CC12CC1(OC2)C#N,3.8674,69.81,-0.2718,-0.0617,0.2102,1066.7043,0.099619,28.492,-1482.2866995841,-1489.788569679,-1497.491870163,-1386.484273045
c1cn(cn1)CC=O,1.483,63.79,-0.2354,-0.0489,0.1865,1041.9944,0.107872,24.912,-1436.407006558,-1444.35001548,-1452.053943473,-1343.034922376
OC1C=CC2C3CN2C13,2.2488,76.63,-0.2316,-0.0062,0.2254,962.5118,0.150681,28.089,-1755.9094889981,-1767.6715176941,-1777.747429707,-1632.438935631
CC1CC2C(O)C12,1.3569,63.52,-0.2438,0.0723,0.3161,692.4021,0.148883,26.649,-1591.940759789,-1602.7527398591,-1612.236910885,-1479.917853109
CC12OC1CC1C(O)C21,3.2564,73.75,-0.2303,0.0749,0.3052,1002.1494,0.159825,31.333,-1849.1761516681,-1861.2299720491,-1871.898880067,-1719.5710703171
C1CC2(O1)C1C3NC3C21,2.0348,75.21,-0.2091,0.0691,0.2782,1039.2479,0.148129,28.977,-1725.657907617,-1737.161402605,-1747.237314618,-1602.583312429
CC12CC3C1N3C2C=O,3.7786,75.32,-0.2428,-0.0294,0.2135,997.3017,0.146731,30.33,-1763.542508474,-1774.5703516401,-1784.645636144,-1641.0270238051
O=C1C2C3C4C1C2N34,1.0108,58.95,-0.2457,-0.0242,0.2215,664.3883,0.097357,20.889,-1350.130166639,-1358.4365032721,-1365.548062769,-1261.460634903
O=CC1CCN(C1)C=O,2.7765,74.14,-0.2482,-0.0358,0.2124,1318.7794,0.147819,30.876,-1777.0716025141,-1787.508332202,-1797.584244215,-1656.0370390851
CC1OCC11OC1(C)C,2.0388,78.85,-0.2485,0.072,0.3205,1226.1753,0.179112,36.596,-1973.3708504211,-1985.8093338191,-1997.664233847,-1832.1367722821
CC(O)C(=O)CO,1.731,53.94,-0.2754,-0.0401,0.2353,864.0085,0.122466,28.54,-1393.9943007571,-1402.21906122,-1410.517240236,-1296.35829292
Cc1nc([nH]n1)COC,3.1825,75.43,-0.2442,0.0229,0.2671,1568.7528,0.14787,32.115,-1719.495141728,-1729.589879011,-1739.665791024,-1598.630633238
c1c[nH]c(cc1=NO)F,3.4871,72.66,-0.1785,-0.0084,0.1701,1221.204,0.100919,29.654,-1426.385687828,-1433.897598067,-1441.60152606,-1330.057408747
CCNC(=N)C(=O)C,0.4708,71.68,-0.2254,-0.0548,0.1706,1277.9201,0.152016,33.419,-1684.947633733,-1694.871688568,-1704.947600581,-1566.558020739
CC(C)C12CC1OC2,1.944,74.17,-0.2281,0.0716,0.2997,1009.831,0.176047,31.759,-1863.465159107,-1875.9971413461,-1887.259045369,-1730.497257025
CC1N2CC3OC1(C)C23,0.7066,77.81,-0.2076,0.0719,0.2796,973.3738,0.171219,31.57,-1888.03652902,-1900.8891683581,-1912.151072381,-1751.705178698
CC(OC1(C)CC1)C#C,0.9042,84.45,-0.2452,0.0399,0.2852,1305.6992,0.178602,38.479,-2004.9615360081,-2017.1904314,-2029.045331428,-1864.557652276
CC1(CCC=CC1)C#C,0.5347,88.59,-0.2374,0.0303,0.2677,1126.8105,0.182334,35.54,-2084.00131463,-2097.0390691231,-2108.893969151,-1942.3060173761
C1C2OC2C2=CN=CN12,3.8278,70.48,-0.2238,0.0105,0.2344,941.8805,0.116638,24.395,-1574.2964617271,-1583.7881628611,-1592.085086859,-1470.3182204271
CC1(CC1)C(C)(C)CO,1.3714,87.91,-0.2624,0.0737,0.3361,1305.0129,0.226453,42.169,-2280.4116316301,-2295.7090460321,-2309.93593008,-2113.678097767
O=CN1CC2(CO2)C1=O,5.5104,66.51,-0.2632,-0.0542,0.209,1172.5217,0.099642,28.067,-1452.1028891751,-1459.5351057711,-1467.238406255,-1356.2577920241
OCC1COC(=N)C1O,1.736,68.59,-0.2686,0.0189,0.2875,1161.1203,0.148234,32.591,-1705.9836179401,-1716.4780784561,-1726.5539904691,-1583.682741349
CCOc1c(cc[nH]1)N,1.2891,79.11,-0.1691,0.0549,0.224,1232.1327,0.159614,34.969,-1826.267680605,-1837.215202619,-1847.884110637,-1698.168620854
CCC(CC)COC,1.1355,82.97,-0.2515,0.086,0.3375,1440.4565,0.221253,38.015,-2138.9089796391,-2153.420125264,-2167.054640816,-1981.5956108841
O=C1NC2C=CC(=O)C12,5.7609,68.09,-0.2526,-0.0685,0.1841,960.8464,0.102476,26.383,-1529.3028114091,-1537.4121102161,-1545.116038209,-1432.735451399
OCC#CC(=O)OC=N,3.0326,74.56,-0.2807,-0.0584,0.2223,1904.3757,0.09806,31.829,-1436.8224175161,-1443.1426881641,-1450.8466161571,-1343.2350977471
Cc1ccc(=O)n(n1)C,3.201,80.5,-0.2262,-0.0547,0.1714,1172.3459,0.136441,31.038,-1722.100559096,-1731.9072697481,-1741.389558247,-1606.401077185
O=C1C2CC(=O)CC1N2,2.5949,68.61,-0.246,-0.0393,0.2067,1002.9324,0.125346,28.089,-1634.4231190891,-1644.056637257,-1652.94655726,-1524.961704147
CC1C(O)C1C1(C)CO1,2.8365,78.2,-0.2484,0.0614,0.3098,1198.1214,0.180435,36.732,-1961.5008901771,-1974.095623316,-1985.950523344,-1820.1526054
O=C1CC2(CN12)C1CO1,4.2317,68.77,-0.2526,-0.0145,0.2381,1091.2605,0.123657,28.734,-1595.124740455,-1604.53423791,-1613.424157913,-1485.8929938071
OC12COC1C(C2)C#C,1.9869,74.48,-0.2438,0.0325,0.2763,1151.999,0.134299,32.013,-1689.59308286,-1699.475094592,-1708.9580106,-1574.21927812
CCOc1[nH]cc(n1)O,2.3016,71.83,-0.1816,0.0582,0.2398,1471.8992,0.136079,32.682,-1664.3126277771,-1673.777346024,-1683.260262032,-1549.061187292
CC1(CN1)C(O)C=O,3.6235,64.74,-0.246,-0.0331,0.2129,950.8542,0.140356,30.956,-1586.872369596,-1596.6671575771,-1606.150701094,-1473.636488019
Cc1c2c(cno2)[nH]n1,2.6557,69.95,-0.2456,-0.034,0.2115,1005.3661,0.103382,26.315,-1443.347256098,-1451.386901406,-1459.09020189,-1346.379545346
CC(C)C1(CO)CN1,3.0043,73.76,-0.2428,0.0609,0.3037,1070.2851,0.188421,34.456,-1886.21675292,-1899.1967765851,-1911.052304122,-1746.561487425
COC1C(O)C1N1CC1,2.8063,76.74,-0.2274,0.0685,0.2959,1227.6268,0.168966,34.846,-1825.0082700421,-1836.753355995,-1848.015260018,-1690.418257195
CCC(CO)(CO)CO,2.948,77.09,-0.2507,0.0465,0.2972,1325.8518,0.20352,41.348,-2050.7596528641,-2064.111161857,-2077.152053895,-1896.804084768
CC1N=CN2C(C=O)C12,3.4981,73.22,-0.2442,-0.0421,0.2021,961.8734,0.135922,29.62,-1679.313857931,-1689.425537957,-1698.908453965,-1563.240380656
CC12CC3(C)OC1(C)C23,1.576,83.22,-0.2177,0.0896,0.3074,1126.3622,0.180256,35.482,-2012.8982698401,-2025.8870786311,-2037.741978659,-1870.866627762
C1CC2OCCCOC12,1.569,79.06,-0.2336,0.0733,0.307,1128.7951,0.184679,31.144,-1978.3589194621,-1992.112661724,-2003.967561752,-1835.812720004
COC1CC1OCC#N,4.0564,73.22,-0.2485,0.0085,0.257,1389.1324,0.145336,33.494,-1725.0416937791,-1735.0341470951,-1745.110059108,-1604.229896045
COCC1CC1CC#C,1.0302,86.63,-0.2528,0.0543,0.307,1888.4232,0.179777,37.132,-1999.14954765,-2011.264236404,-2023.119136432,-1859.4880070651
COCC1CC(=O)N1C,4.0852,78.38,-0.2381,0.0402,0.2783,1464.1123,0.16938,34.812,-1883.9847034071,-1895.429212549,-1906.691116572,-1750.0090218711
CCC1CC2CC1O2,1.6007,73.98,-0.2419,0.0918,0.3337,1001.5481,0.178816,28.938,-1879.554489867,-1892.728413813,-1903.990945345,-1745.825419368
Cc1coc(=O)o1,4.8929,48.41,-0.2414,0.0124,0.2538,672.3819,0.078484,21.041,-1170.2691444961,-1176.35974685,-1182.285314337,-1097.500063311
CC1OCCNCC1=O,2.5294,75.27,-0.2234,-0.0185,0.2049,1143.0418,0.171789,33.306,-1878.3120220471,-1890.570410362,-1901.832314385,-1743.1214830871
C1C2C3CCOC3CN12,2.1236,76.74,-0.2226,0.077,0.2996,987.3304,0.175137,28.462,-1918.9375822161,-1932.3587447081,-1943.620648731,-1782.3062825921
CC(C)C1(CC1)OC=O,3.9506,79.87,-0.2711,0.0032,0.2743,1319.7772,0.179483,37.047,-1994.2813328281,-2006.5779991921,-2018.43289922,-1853.4764708451
CC1CCC(C=O)=C1,3.4963,77.51,-0.2467,-0.0532,0.1935,1141.2469,0.153961,29.311,-1786.302259904,-1797.3093952731,-1807.385934795,-1666.5453047991
CC#CC(C)C(C)CO,1.2289,91.45,-0.2408,0.0614,0.3023,1820.1015,0.202236,41.65,-2150.7707822661,-2163.6987226841,-2176.739614722,-1999.057303827
O=C1CC2C3CC2C1C3,3.0551,77.93,-0.2326,-0.0071,0.2254,961.8872,0.163201,27.41,-1927.6976078561,-1940.560914847,-1951.229822865,-1797.63130739
C1NC1C1=NCCO1,1.828,66.5,-0.2394,0.0166,0.256,993.5492,0.132696,25.73,-1529.395055232,-1539.058066323,-1547.948613835,-1422.566668054
CC1C2C(O)C2N1C=O,3.1682,73.95,-0.238,0.0186,0.2566,1105.9692,0.146838,32.356,-1737.0032703371,-1747.56863937,-1757.644551383,-1614.861153523
OC12CC1CCC2,1.2444,63.15,-0.2494,0.0836,0.3331,683.5982,0.150087,25.709,-1613.7648953,-1624.869294564,-1634.35346559,-1501.38430849
CC12C3OC1C3C21OC1,1.8028,71.91,-0.2338,0.0868,0.3206,991.4604,0.134392,29.324,-1661.0684062471,-1671.5233336961,-1681.006249704,-1544.760240606
C1CC1n2nc(nn2)O,1.7941,68.65,-0.2493,-0.0238,0.2255,1225.2913,0.114145,27.543,-1447.838338011,-1456.481646977,-1464.777943466,-1345.256304236
CC1(O)C(O)C(O)C1O,2.2349,66.58,-0.2324,0.0407,0.2731,1074.4472,0.156946,36.955,-1747.6709233371,-1758.534359145,-1769.203267163,-1618.747944269
CC12CC1C(C=O)C2O,3.1699,75.86,-0.2465,-0.0373,0.2091,1102.685,0.158008,33.312,-1851.897030692,-1863.2812989701,-1873.950206988,-1723.1773645401
COC=NC1(C)CC1C,2.9902,87.06,-0.2253,0.0165,0.2419,1535.0247,0.190883,38.572,-2040.954824739,-2053.6913749121,-2066.139270945,-1894.307226457
CCOCC(=O)C1CN1,2.5226,76.92,-0.2465,-0.0314,0.2151,1477.3676,0.169469,34.729,-1863.2210581061,-1874.780401395,-1886.042305418,-1729.4624946841
CC1(C)C2C3OC2C13,2.0589,70.59,-0.2281,0.0705,0.2987,853.5102,0.152572,28.648,-1705.167228731,-1716.687038953,-1726.763578475,-1584.3259380741
NC1(C#N)C2COC12,2.561,62.82,-0.2542,0.014,0.2682,855.7488,0.107822,26.537,-1384.293011617,-1392.30441902,-1400.008347013,-1289.782626109
CC1(C=O)C2CCN12,3.4231,69.18,-0.2419,-0.0233,0.2186,925.5878,0.141551,28.552,-1628.5904229341,-1638.914201002,-1648.39711701,-1514.795430838
CC1OCCCC(=N)O1,2.4131,76.65,-0.2552,0.0252,0.2804,1128.8857,0.172009,32.881,-1886.2656986221,-1898.5868378371,-1909.84874186,-1750.9527954071
O=C1OCC1CCC#N,4.7031,69.16,-0.2893,-0.0095,0.2798,1493.8042,0.124545,29.846,-1651.276128302,-1660.132790328,-1669.022710331,-1543.116794535
CC1CN(C=N)C(=O)O1,6.4415,71.81,-0.2532,-0.0053,0.2479,1173.131,0.136542,30.681,-1671.113570319,-1680.801054261,-1690.283970269,-1555.794358862
CC1C=CC(C)N1C=O,3.8629,81.8,-0.2363,0.006,0.2423,1167.4518,0.170856,33.858,-1954.895102934,-1966.9909664181,-1978.252870441,-1819.7905327071
N=C1NC=CCCC1=O,4.8373,78.98,-0.2183,-0.0443,0.1741,1082.0494,0.137969,30.409,-1704.771270552,-1714.844672529,-1724.327588537,-1588.90298872
C1CC=C(COC1)C#N,5.0932,81.14,-0.2632,-0.0474,0.2157,1265.8602,0.149503,30.621,-1813.318404881,-1824.1824681981,-1834.258380211,-1691.3137125381
OC1CC=C2C3OC3C12,2.6317,73.21,-0.2469,-0.008,0.2389,931.7457,0.136874,28.41,-1695.5349655811,-1706.2860772781,-1715.768993286,-1578.888572589
Cc1c(oc(=NC)o1)C,3.7975,79.06,-0.2014,0.0302,0.2316,1338.7154,0.145367,33.824,-1771.5934489441,-1781.49177591,-1791.567060414,-1650.899622902
C#CC12CCCCC1O2,1.849,81.69,-0.2537,0.0272,0.281,1161.6596,0.159742,32.216,-1894.523089553,-1906.3020609921,-1916.970341501,-1765.6157982101
C1CC=CC2(CC2)C=C1,0.2583,93.06,-0.2127,0.0266,0.2393,1213.0519,0.184923,32.448,-2089.4330325341,-2103.038055163,-2114.892955191,-1947.614116007
CC#CCc1ncon1,1.3469,74.3,-0.253,-0.0261,0.2269,1532.5119,0.112114,29.237,-1550.589171707,-1558.4543695131,-1566.751293511,-1450.7844927661
CC12CC1OCC2C=O,2.7315,74.82,-0.2347,-0.0286,0.2061,1080.3523,0.158681,32.036,-1860.6269359,-1872.144863595,-1882.813771613,-1732.102425047
CC12CN3CC1C23C#C,2.1122,84.88,-0.2278,0.0203,0.2481,1046.9702,0.147192,31.698,-1787.884837602,-1798.846792323,-1808.922704336,-1665.461596756
CCN=C1OCC2NC12,3.3392,80.53,-0.2366,0.0191,0.2557,1418.3536,0.160248,31.464,-1807.0451974081,-1818.588225463,-1829.257133481,-1678.769807628
CCCC(C#N)C1CN1,3.2011,82.96,-0.2554,0.0251,0.2806,1572.3795,0.182423,35.75,-1987.078784526,-1999.4670672041,-2011.321967232,-1846.492923184
CC1(CN1)C(N)C#N,5.3377,68.02,-0.2593,0.0274,0.2867,946.7146,0.142481,31.398,-1590.971885893,-1600.761026293,-1610.24456981,-1477.402797037
CC12CC3C1N3C(=O)O2,5.2975,67.63,-0.2742,0.0095,0.2837,925.6425,0.124955,27.587,-1627.371800456,-1637.255694715,-1646.1456147181,-1517.1134490841
CC(C)C12CN1C(=O)C2,4.1507,79.41,-0.2447,-0.0072,0.2375,1267.9295,0.169529,34.416,-1922.027436532,-1934.1063572731,-1945.368261296,-1787.0013049301
N=C1NC=C(CC#N)O1,0.5536,69.98,-0.2065,0.0118,0.2183,1329.2235,0.101433,29.224,-1476.103853407,-1483.4105682031,-1491.114496196,-1380.422536105
O=C1CC2NC12C1CO1,2.7686,69.2,-0.243,-0.0214,0.2216,1082.3427,0.123725,28.945,-1587.404497228,-1596.731791004,-1605.621711007,-1478.336530429
CC1(O)C=CCC1C#C,1.6101,82.26,-0.2465,0.0167,0.2632,1121.9442,0.157151,35.64,-1899.663643281,-1910.750472293,-1921.418752802,-1771.44535682
CC1(C)CC2CN2C1,1.5412,76.91,-0.2224,0.0809,0.3032,929.5746,0.189828,31.52,-1945.557141505,-1959.2763707721,-1971.131898309,-1805.1212548141
OC1C2C3N2C2C1C32O,1.8729,65.92,-0.2263,0.0653,0.2916,932.4378,0.12493,28.5,-1577.090759304,-1586.9351204961,-1595.82441299,-1466.772167068
CCCc1c[nH]nc1N,1.7905,82.06,-0.198,0.0368,0.2348,1469.5567,0.172578,34.973,-1897.655614481,-1909.486041658,-1920.747945681,-1762.8277757231
CC1C(C)C1C,0.0164,63.6,-0.2571,0.0841,0.3412,642.4422,0.165387,27.583,-1637.991762772,-1649.207858638,-1659.285653178,-1522.378249594
CC(O)C(O)C(C)O,1.6233,67.29,-0.2436,0.0623,0.3058,1121.7297,0.174084,37.011,-1786.2100160811,-1797.66895793,-1808.931489462,-1653.7246684201
C#Cc1cnncn1,3.0543,68.23,-0.2464,-0.0918,0.1546,856.9385,0.072978,22.691,-1209.128894339,-1215.003633597,-1220.929201084,-1134.2356951891
CCC1(C(=O)CN1)CC,2.3894,82.21,-0.2364,-0.0208,0.2156,1243.7102,0.192271,37.548,-2053.949281111,-2067.0635917021,-2079.510860226,-1906.4840386021
CN=C1OCC=C1C,2.5989,75.31,-0.2299,-0.0189,0.211,991.8052,0.141599,29.309,-1670.252000462,-1680.082556456,-1689.566099973,-1557.99189538
C[NH2+]C(CO)CC([O-])=O,7.3962,72.35,-0.2415,0.0368,0.2783,1437.7602,0.170194,35.975,-1841.3115813711,-1852.7265975901,-1863.9885016131,-1706.976337178
CN(C)C(=O)NCCO,2.9218,77.76,-0.2252,0.0632,0.2884,1544.3512,0.181251,38.298,-1905.894807651,-1917.545767254,-1929.400667282,-1766.006736317
CCC1C2C3N2C1C3=O,3.1132,74.91,-0.2472,-0.0149,0.2324,1095.5546,0.147914,29.923,-1777.106743018,-1788.1684716701,-1798.243756174,-1654.8347318411
CC1(COC(=O)CO1)C,3.8895,71.55,-0.2526,0.0081,0.2607,1140.6117,0.15815,33.562,-1835.8183675851,-1847.119177166,-1857.788085184,-1706.970062088
C#CC1NCC(=C1)C#N,3.5767,80.47,-0.256,-0.052,0.204,1275.912,0.11316,30.245,-1598.2396951311,-1606.384761951,-1614.681685949,-1496.37051158
OC1COC(=O)C=CC1,4.2626,71.42,-0.2712,-0.0488,0.2225,1072.7067,0.136898,30.395,-1705.9880105031,-1716.057019917,-1725.539935925,-1590.203187368
O=CC1(C#C)C2CC1C2,2.3301,79.92,-0.2492,-0.0344,0.2149,1044.9399,0.134701,30.892,-1734.919940457,-1745.009657668,-1754.491946167,-1619.435694133
COC1(CC1C=O)C#C,3.9879,77.94,-0.2451,-0.0265,0.2186,1281.396,0.13178,34.514,-1702.5021980081,-1711.564682986,-1721.047598994,-1588.1606455731
CC1(O)CC(C)(C1)C=O,3.765,79.4,-0.24,-0.0126,0.2274,1293.0266,0.17905,37.759,-1992.8091967141,-2005.1874392481,-2017.042339276,-1851.585786228
CC12OC(C=C1)C2O,1.7314,64.33,-0.2341,0.0042,0.2383,770.6959,0.129472,28.278,-1556.442575659,-1566.113744367,-1575.004291879,-1448.854902591
CC12CC(O1)(C#N)C2O,4.7637,71.41,-0.2756,-0.0092,0.2665,1095.5988,0.122782,31.336,-1594.2248925491,-1603.2792199101,-1612.1685124041,-1484.8965095151
c1c(onc1O)C#N,3.757,57.45,-0.2824,-0.0734,0.209,931.4913,0.061327,22.57,-1114.567680602,-1119.548219535,-1124.880791017,-1046.194299962
C#Cc1ncnn1C=O,3.2136,72.31,-0.276,-0.0831,0.193,1064.5831,0.077824,26.346,-1327.369160191,-1333.417091933,-1339.935027916,-1244.192842241
CCC1=CCOC(=O)N1,4.779,75.47,-0.2231,0.0035,0.2266,1287.5275,0.148464,31.885,-1788.4414380851,-1798.9628814881,-1809.0381659921,-1666.677709198
CC1(CO)CC11CCC1,1.364,86.6,-0.2508,0.0733,0.324,1362.3149,0.204517,37.572,-2147.362153378,-2161.539464215,-2174.579728744,-1993.172524425
CC1(CCC1)CCOC,0.9983,90.04,-0.2495,0.0782,0.3277,1787.153,0.22763,39.025,-2279.184224026,-2294.7389171181,-2308.965801166,-2112.481438104
OCCC12CC1N1CC21,2.5148,78.5,-0.2189,0.0671,0.286,1395.2215,0.170467,33.121,-1864.3530843421,-1876.6974413901,-1887.959345413,-1729.265456858
CC12COC3C4C3N1C24,0.8475,73.83,-0.2142,0.0602,0.2744,915.1214,0.148964,28.523,-1751.2132116421,-1762.8384433761,-1772.914355389,-1627.7809363241
CC12C3C4C(O)C1C4N23,0.5148,73.07,-0.2318,0.0618,0.2936,933.0159,0.148587,29.306,-1749.6450666511,-1761.1165586801,-1771.191843184,-1626.391631398
CC(O)C(C)(CO)C=O,3.7711,74.7,-0.2481,-0.031,0.217,1244.1579,0.178795,39.452,-1939.2406359111,-1951.0735731241,-1962.9284731521,-1798.437656455
CC1C(O)C23CN(C2)C13,2.8512,80.52,-0.2058,0.0519,0.2577,1058.243,0.171015,32.528,-1823.0855824661,-1835.734281379,-1846.995557893,-1687.111912274
OCC1OC1(CO)C#N,3.9684,66.56,-0.2903,-0.0047,0.2856,1343.8186,0.122011,33.448,-1554.8254849661,-1563.035812722,-1571.925105216,-1446.923429889
O=C(C#C)C1C2CCN12,1.9937,79.32,-0.2438,-0.0676,0.1762,1175.8315,0.123295,30.231,-1626.4587748611,-1635.5959334101,-1644.485853413,-1517.9072479691
C1CCOCOC(=O)C1,4.0728,71.12,-0.2644,0.0077,0.2722,1113.4402,0.161122,30.895,-1829.6982723081,-1841.4835188371,-1852.152426855,-1700.6184159901
COC1CC2CCCC12,0.9663,85.62,-0.2411,0.0758,0.3168,1325.3433,0.207587,33.649,-2161.3556040781,-2176.3122810931,-2189.353173131,-2006.5547813591
CC(=O)C1OC1(C)CO,3.1705,73.32,-0.2527,-0.0313,0.2214,1391.6481,0.155293,36.354,-1809.6512422851,-1820.118719914,-1830.787627932,-1682.2662877761
COCC1=NC2CC2N1,2.1404,76.55,-0.2134,0.0243,0.2377,1289.0802,0.159963,32.098,-1803.263828174,-1814.742850311,-1825.411758329,-1674.598127796
NC12CNC1C2C#N,5.6511,65.99,-0.2324,0.0347,0.2671,856.5383,0.120401,27.612,-1449.566497797,-1458.334681054,-1466.632232561,-1348.47291537
c1ccccc1,0.0,57.28,-0.2475,0.0029,0.2503,456.6788,0.100175,17.214,-1306.672030844,-1314.578644244,-1321.098462754,-1229.028459747
CC(C#N)C(O)CC=O,3.7806,73.31,-0.2665,-0.0373,0.2292,1518.7003,0.14437,35.657,-1762.768789877,-1772.280571299,-1782.356483312,-1642.462764397
Cc1cc(cc(n1)F)O,2.6483,71.61,-0.2503,-0.014,0.2364,1177.1651,0.112472,29.488,-1594.1997921891,-1602.629120586,-1610.926044584,-1491.6365836841
CN1CC2(N)C(C#N)C12,3.4993,78.14,-0.2171,0.0279,0.245,1104.3029,0.147613,33.312,-1725.799097142,-1736.1912736911,-1746.267185704,-1603.461825029
CC(C)C#CCC=O,2.7344,78.35,-0.2454,-0.0267,0.2188,1643.4581,0.150345,33.507,-1757.7110673371,-1767.4939326471,-1777.570472169,-1640.748409809
CC12CC(O1)C1OC1C2,3.1278,73.53,-0.2437,0.0766,0.3203,975.484,0.160225,29.929,-1846.8449557331,-1859.1786451281,-1869.8469256371,-1716.885959306
CCCC1(COC1)OC,1.1614,82.05,-0.2475,0.0737,0.3213,1473.7927,0.203777,37.497,-2093.6737383561,-2107.5517274001,-2120.5926194381,-1940.1442488711
COC1(CCC=C1)C#C,0.9472,83.72,-0.2481,0.0026,0.2507,1146.2929,0.157607,34.371,-1890.0307526221,-1901.1746849531,-1911.843592971,-1762.0189166221
NC=[NH+]CC(=O)[CH-]C=O,9.5406,82.41,-0.216,-0.0215,0.1945,1919.8702,0.13433,34.267,-1652.476553019,-1661.4336164851,-1670.916532493,-1538.140648165
CN1C2C3OC2C13C=O,3.0643,69.61,-0.2396,-0.048,0.1915,994.6934,0.121648,29.199,-1545.762999988,-1555.078371093,-1563.968291096,-1436.432106918
O=C1CN2CCC=CC12,2.3494,78.03,-0.2227,-0.024,0.1987,1094.914,0.148938,29.215,-1800.65590077,-1811.9334925181,-1822.008777022,-1678.167398988
C#CCC12CC1COC2,1.5459,80.44,-0.2517,0.0488,0.3006,1249.0633,0.159237,32.312,-1886.735075354,-1898.3665821781,-1909.034862687,-1758.3002982881
NC1=CN2C3CC3C2=N1,2.8492,76.17,-0.1851,0.0062,0.1913,1037.591,0.127203,27.853,-1607.20742625,-1617.111400797,-1626.0013208,-1496.777137412
CCC(O)(CO)C#N,2.7371,64.32,-0.2905,0.0207,0.3112,999.0411,0.14033,33.013,-1608.100999066,-1617.457158256,-1626.940701773,-1495.150006575
OC1CCC(CC#N)C1,4.8181,78.54,-0.2787,0.0404,0.3191,1317.6691,0.172278,33.422,-1947.6850245241,-1959.8467764531,-1971.108052967,-1812.9475470621
CCc1nc(=O)[nH]nn1,1.9747,70.33,-0.2585,-0.0956,0.1628,1185.6368,0.112998,28.692,-1473.9132194881,-1482.230223774,-1490.527147772,-1371.034373956
CC1(CCC=C1)OC=O,4.4387,78.24,-0.2592,-0.0054,0.2538,1221.8554,0.158176,33.003,-1886.7407229351,-1898.0390224801,-1908.707930498,-1758.5180439111
CN(C)C(=O)C#CC#N,5.6156,85.66,-0.267,-0.0816,0.1854,1647.624,0.111118,32.738,-1569.243759259,-1576.45948525,-1584.755781739,-1468.373570036
CC1=CC(=O)CC1=O,2.2051,66.96,-0.2464,-0.0872,0.1591,933.1643,0.106252,26.68,-1502.2257980591,-1509.9811817901,-1517.685737292,-1408.812925792
OC1=NOC(=N1)C1CO1,3.5236,61.22,-0.267,-0.0382,0.2287,1207.2008,0.089526,26.202,-1321.681418615,-1328.676888947,-1335.787820935,-1231.824639851
CC1OCC(C)(O)CO1,1.9182,74.72,-0.2444,0.0814,0.3258,1209.434,0.181484,35.886,-1946.6753625431,-1959.5254918451,-1971.3803918731,-1804.4140521711
CC1CN2C1=CN=C2O,2.6942,75.92,-0.1948,0.0557,0.2505,1158.0136,0.137867,29.799,-1694.765639547,-1704.903047442,-1714.38596345,-1578.8164090541
C1N=C2NC3C4NC13C24,3.386,73.38,-0.2116,-0.0524,0.1592,786.4558,0.127159,24.918,-1507.255910203,-1517.929838293,-1526.819758296,-1395.918243351
CC1OC(C)(C)CC=C1,0.9951,87.44,-0.24,0.0247,0.2647,1213.0364,0.2046,37.545,-2179.475553962,-2193.939008903,-2206.979273432,-2024.451338039
CN1CC11C2CC1(O)C2,1.6014,80.11,-0.2248,0.082,0.3068,1095.3627,0.170351,33.387,-1871.8417767481,-1884.3197932131,-1895.581697236,-1736.011806117
CC1OC2C1C=CC2C,1.4226,83.96,-0.2397,0.0191,0.2588,1182.755,0.183166,32.933,-2041.6789701251,-2055.034244172,-2066.8891442,-1899.686233605
CC(NC(N)=O)C1CC1,3.4912,79.88,-0.24,0.0611,0.3011,1510.5298,0.182218,37.437,-1960.586609564,-1972.868843221,-1984.723743249,-1819.991963096
NC1(COC1=O)C1CO1,2.9256,64.49,-0.257,-0.004,0.253,1080.5644,0.124131,30.309,-1564.6767487571,-1573.741743771,-1582.631663774,-1455.43182442
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CC1=CC(O)C(=O)OC1,4.1386,70.92,-0.2548,-0.0059,0.2489,1188.3474,0.135367,31.559,-1712.3747971051,-1722.174605158,-1731.6575211661,-1596.8001894851
CC12NC(=O)C1C2C#C,3.7805,76.1,-0.2455,-0.0029,0.2426,1074.2707,0.122665,31.949,-1653.524493049,-1662.480929006,-1671.370849009,-1544.593323212
CC1(O)C2OC(=N)C12C,2.9507,74.07,-0.246,0.0197,0.2657,1065.0803,0.145125,34.537,-1733.6078191381,-1743.8600611801,-1753.9359731931,-1611.33016038
OC1C(O)C11CC(=O)C1,4.0794,69.78,-0.2398,-0.0205,0.2193,1221.882,0.1333,32.885,-1669.8993404041,-1679.524073446,-1689.006989454,-1554.6993556571
COCC1CC1COC,1.8136,85.07,-0.2486,0.0853,0.3339,2022.1579,0.203355,37.873,-2085.9277672601,-2099.4982768941,-2112.539168932,-1933.182664025
CCC(C)(C=O)C=O,3.5558,68.24,-0.2521,-0.0396,0.2125,1003.3729,0.149653,33.361,-1725.1653130521,-1735.0994080311,-1745.175320044,-1606.6250978981
C1C(N1)(CC#N)CC#N,7.2109,72.31,-0.2794,0.0056,0.285,1156.9353,0.124074,31.546,-1626.266757107,-1634.8749255691,-1643.764845572,-1518.30195113
CCn1c(ccn1)C=O,2.5414,78.93,-0.2584,-0.0612,0.1972,1192.9155,0.136809,30.228,-1712.633330813,-1722.447571573,-1731.929860072,-1597.400715598
OCC1C2C1C(=O)C2O,1.4585,69.08,-0.2462,-0.0253,0.2209,1212.2853,0.13458,32.349,-1666.2836335461,-1675.8462431971,-1685.3291592051,-1551.27127399
CC12C3CC(C13)C21CC1,0.3818,86.36,-0.2321,0.094,0.3261,1032.8128,0.183027,32.353,-2051.0194415901,-2064.7593786541,-2076.614278682,-1908.5554458111
CN(C1CC1)C(=O)C=O,2.7843,76.67,-0.2399,-0.0728,0.1671,1323.7136,0.145936,33.363,-1753.42957343,-1763.4584222681,-1773.534334281,-1632.858111643
CCC1CC(CO)CO1,1.7156,82.27,-0.2464,0.077,0.3234,1585.1874,0.205979,36.552,-2118.4170457351,-2132.6251045131,-2145.6659965511,-1964.4526925131
CC(C=O)C1CC1(C)C,2.5852,87.0,-0.2411,-0.0171,0.224,1406.5066,0.202336,39.456,-2169.6493905311,-2183.282651065,-2196.323543103,-2016.485111284
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C1CC2C3CC1C2CO3,1.6493,79.56,-0.2346,0.0808,0.3153,942.1698,0.188173,27.922,-2054.5836927101,-2069.2310077881,-2081.085907816,-1911.0052409471
COC1C2C3C2C(=O)C13,3.5281,71.93,-0.2362,0.0073,0.2434,1033.1335,0.13552,29.21,-1709.5277887721,-1719.7819133411,-1729.264829349,-1593.8979603601
Cc1cn(c(c1C)N)C,1.2274,88.53,-0.182,0.0567,0.2387,1294.766,0.181734,37.829,-2018.236488903,-2030.2256758571,-2042.079948376,-1877.668825322
CC1(CCC#C)CO1,1.8297,73.98,-0.2586,0.0551,0.3137,1270.9828,0.150959,32.708,-1732.9872127371,-1743.3354636561,-1753.412003178,-1614.1985040191
C#CC1(CC2CC2)CN1,1.0542,85.29,-0.2372,0.038,0.2752,1333.5547,0.169987,35.065,-1930.4429597311,-1942.4227340501,-1953.684010564,-1796.0255118591
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CC(O)CC1(C)CCC1,1.2889,88.77,-0.256,0.0646,0.3206,1483.2515,0.227367,40.258,-2287.8400831721,-2303.436819367,-2317.663075906,-2120.631524996
COCC#N,4.5445,40.22,-0.2859,0.008,0.2939,509.5881,0.078474,18.14,-946.207643411,-951.478719011,-956.81317302,-884.694191159
C1C2C3OC1C1NC1C23,1.0824,72.41,-0.223,0.072,0.295,834.245,0.152671,25.862,-1782.5321858321,-1794.882190461,-1804.958102474,-1658.321171845
CC(O)C1(O)C2CCC12,2.3154,77.76,-0.2431,0.0582,0.3014,1160.54,0.181583,35.995,-1964.0498317351,-1976.9620844281,-1988.816984456,-1822.144946475
C1CC11OCC2OC12,2.1625,64.68,-0.236,0.0869,0.3229,805.1406,0.130942,25.678,-1563.1895524271,-1573.332607903,-1582.223155415,-1455.314480237
OC1CC2NC12CC=O,3.2002,72.4,-0.2394,-0.0264,0.213,1239.4135,0.146605,32.026,-1725.352938243,-1735.8957169521,-1745.971628965,-1603.796914835
CC1C(CC#N)C2CN12,3.1691,78.43,-0.2448,0.0321,0.2768,1223.7888,0.159769,32.352,-1846.632857691,-1858.101839684,-1868.770747702,-1718.090776586
C1CC1CCOC(=O)N,2.4003,76.57,-0.2638,0.0596,0.3234,1964.6409,0.170424,35.409,-1897.131644466,-1908.676555048,-1919.938459071,-1763.592709194
C1C2OCC3NC13C=C2,1.5757,74.84,-0.2172,-0.0006,0.2166,876.7312,0.151094,27.744,-1762.190854088,-1774.185061114,-1784.260973127,-1638.255944061
C#CC12COC(CO1)C2,1.3442,73.73,-0.2466,0.0289,0.2755,1000.686,0.136708,29.363,-1712.1357161761,-1722.668454741,-1732.1513707491,-1595.743464329
CN=C1NN=CC(C)=N1,2.9876,83.3,-0.2178,-0.0666,0.1512,1263.2084,0.13619,31.452,-1645.865745704,-1655.545699538,-1665.027988037,-1530.028211813
CN1N=NC(N)=NC1=N,2.2379,74.83,-0.2297,-0.0641,0.1656,1085.269,0.113849,30.263,-1418.654776948,-1426.649241608,-1434.946165606,-1316.197617464
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OCC1C2NC2C11CO1,2.6397,71.49,-0.2399,0.0622,0.3022,1148.9435,0.147102,31.627,-1695.7646338751,-1706.5119805181,-1716.587265022,-1573.4976427701
CC#CCN=C(CO)N,2.6085,82.23,-0.23,0.0257,0.2557,1706.6112,0.157554,37.458,-1798.3541977581,-1808.4784279641,-1819.147335982,-1671.983925302
CC12OC1C(=O)CC2O,2.0612,68.14,-0.2474,-0.0341,0.2132,1074.7514,0.134669,31.698,-1693.4560282641,-1703.322352271,-1712.805268279,-1577.723288376
c1c(coc1N)NC=O,4.5733,71.57,-0.1853,0.0091,0.1944,1336.5728,0.113519,30.542,-1543.898670749,-1552.043737569,-1560.340034058,-1441.255768601
CC1C2C3C4COC13C24,1.3117,78.79,-0.2282,0.0859,0.3141,979.706,0.160481,28.655,-1852.2020000661,-1864.7898306061,-1875.458738624,-1722.2994794491
CC(=O)C1CN1CCO,3.1537,77.96,-0.2326,-0.0276,0.205,1496.6448,0.168605,35.923,-1862.9273838941,-1874.358715347,-1885.62061937,-1729.1889007601
COC1=C(N=NO1)C#N,2.3076,69.14,-0.2673,-0.1003,0.1669,1213.7307,0.075387,29.453,-1284.633287255,-1289.640809075,-1296.1581175491,-1202.8569418841
CC(O)C1C(C)OC1=N,2.0338,76.07,-0.2647,0.0222,0.2869,1177.1029,0.170009,35.371,-1881.2795121081,-1893.1356671541,-1904.397571177,-1746.2006697501
OCC1OCCNC1=O,4.9537,68.98,-0.2434,0.0196,0.263,1199.534,0.149205,31.657,-1717.1978312791,-1727.8460315,-1737.921943513,-1594.8869145441
OCC1CC2OC2C1O,1.7847,70.1,-0.25,0.0576,0.3076,1112.8321,0.159409,32.83,-1796.7038490881,-1808.172203572,-1818.84111159,-1667.767692331
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c1c(c(c([nH]1)O)N)C=O,4.6117,72.51,-0.1926,-0.0268,0.1658,1209.4257,0.11291,31.855,-1536.891905255,-1544.781575912,-1553.077872401,-1434.275985994
CCC12C3C4C(N14)C23C,1.8912,82.28,-0.2054,0.0737,0.2791,1114.7601,0.16965,32.823,-1909.2017800811,-1921.6252032631,-1932.887107286,-1773.9334300051
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c1cnc2n(c1=O)CC2,3.095,74.41,-0.2383,-0.0365,0.2018,989.376,0.116045,25.81,-1600.015545601,-1609.144546533,-1617.441470531,-1496.447695187
c1coc(=O)n1C2CC2,4.3987,69.94,-0.2103,0.0235,0.2337,1077.6208,0.125383,28.509,-1644.48146085,-1653.991987254,-1662.881907257,-1535.209553626
OC1(C#N)C2CC=CC12,5.3974,75.12,-0.2503,-0.0199,0.2304,1055.6814,0.124689,29.841,-1677.896942609,-1687.2782021591,-1696.168122162,-1568.435527667
CC1CC=C2CC=CC12,0.207,88.93,-0.2232,0.0243,0.2475,1097.4411,0.184745,31.638,-2105.1433478581,-2118.9247005161,-2130.778973035,-1962.8130114961
O=C1NCC(O1)C1CN1,3.9258,68.13,-0.2546,0.0448,0.2994,1168.6193,0.138624,28.945,-1652.039179246,-1662.25251573,-1671.734804229,-1535.989547313
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CC(CC#C)C(=O)C#C,2.6621,81.62,-0.2612,-0.0626,0.1986,1466.8616,0.131408,36.183,-1755.7293939151,-1764.4693392671,-1773.951627766,-1642.2431362471
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CC1C2C3NC(=O)C2C13,3.9126,76.11,-0.2369,0.0157,0.2526,1119.8932,0.149615,29.125,-1794.7190381211,-1806.194295204,-1816.270207217,-1671.5076459711
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CC1C(C#CC#N)N1C,4.5077,90.05,-0.2441,-0.0472,0.1968,1514.301,0.134475,33.696,-1714.647007194,-1723.7873032881,-1733.270219296,-1600.2615291291
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CC1CC2C(O)C(C)C12,1.3221,84.75,-0.2452,0.063,0.3082,1168.3077,0.205843,36.405,-2146.399554572,-2160.9860012771,-2174.026265806,-1991.595594308
C1OC1C1C2CC1C=C2,1.5794,79.23,-0.2255,0.0147,0.2403,1108.0949,0.160787,29.1,-1871.675486863,-1884.032394091,-1894.701302109,-1742.4876989971
C#CC12CC3CN(C1)C23,1.4207,82.11,-0.2119,0.0333,0.2453,1036.4613,0.148748,29.573,-1791.3932404211,-1802.8697525221,-1812.945664535,-1668.4159091281
CCNC(=[NH2+])CC([O-])=O,1.0821,74.45,-0.19,0.042,0.232,1525.1586,0.156002,38.62,-1799.2747534611,-1808.8932114131,-1819.562119431,-1674.013289408
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C#CC1=CCOCC1=O,3.1922,77.91,-0.2431,-0.0679,0.1752,1146.3513,0.111616,29.916,-1602.5644871591,-1610.849488486,-1619.146412484,-1500.360213802
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CN1C2COC3(CC3)C12,0.6324,79.32,-0.2148,0.0877,0.3024,1042.2395,0.171417,31.888,-1897.697030075,-1910.4116174331,-1921.673521456,-1761.70641714
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CC(C=O)C1(C)NC1C,1.3388,82.47,-0.2425,-0.0215,0.221,1232.546,0.191263,38.503,-2049.0302380601,-2061.949393352,-2074.397289385,-1901.685477279
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c1c(oc(=O)o1)CO,3.9245,52.06,-0.2462,0.006,0.2523,982.6707,0.083653,24.507,-1258.2095107741,-1264.536684021,-1271.054620004,-1177.26335981
C1C2OC3C4C2N4CC13,0.9768,71.49,-0.2245,0.0836,0.308,793.3818,0.153237,24.44,-1789.2214317721,-1801.8305976181,-1811.906509631,-1664.793299671
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CC1NC2(CC2O)C1=O,2.7472,74.65,-0.2381,-0.0274,0.2107,1161.2537,0.146167,33.1,-1735.9446626541,-1746.3964525581,-1756.472364571,-1613.9744833061
CC(C)(CO)C(=O)NC,1.9725,79.4,-0.24,0.0374,0.2773,1414.3189,0.191174,40.882,-2021.5353037161,-2033.796202067,-2046.2440981,-1875.299978847
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CC12CC3C4CC3C1C24,0.1313,84.91,-0.2506,0.0995,0.3501,975.7128,0.186203,29.262,-2088.779795665,-2103.2451331331,-2115.100033161,-1945.537688726
CC1C(O)C11CCCC1,1.2162,85.77,-0.2436,0.0745,0.3181,1267.4941,0.206396,36.157,-2166.094552046,-2180.632053049,-2193.672317578,-2011.566068233
CC1(CC1)C2(CC2)OC,1.0759,85.74,-0.225,0.0859,0.3109,1228.7565,0.203919,37.909,-2137.1431693131,-2151.413978991,-2164.454871029,-1983.119830245
N=C1NC2C(OC12)C=O,5.0573,69.25,-0.2437,-0.0405,0.2032,1159.2139,0.112044,28.231,-1487.326224363,-1495.81830366,-1504.114600149,-1384.557820415
C#CC#CC1COC=N1,1.6867,84.4,-0.2497,-0.0243,0.2254,1572.8306,0.100735,29.15,-1520.0163057181,-1527.3286680951,-1535.032596088,-1425.173967949
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CCCCc1ccn[nH]1,2.8157,85.62,-0.2298,0.0272,0.2571,1840.1721,0.184192,33.868,-2012.6478937491,-2025.4070342461,-2037.261934274,-1872.2841705931
CC1=CC2CC1(O)C2,1.3114,72.77,-0.2167,0.0211,0.2378,838.0583,0.153844,29.53,-1746.6524762301,-1757.9808962071,-1768.057435729,-1626.0646992091
CCC1(O)C2NC2C1C,0.7121,81.58,-0.228,0.0738,0.3018,1174.2224,0.192842,37.235,-2025.8745284511,-2039.362206897,-2051.81010293,-1877.498142874
Cc1c([nH]nc1O)C#C,1.3879,78.87,-0.2212,-0.0169,0.2043,1182.9295,0.112067,32.245,-1565.021251198,-1572.821188068,-1581.118112066,-1462.923654371
CCCN1CC1CC=O,2.3293,84.06,-0.2313,-0.0241,0.2072,1669.0007,0.191681,36.771,-2038.6612793441,-2051.6745609861,-2064.122457019,-1892.2395843021
CC(=O)C1=CNCC1,4.3721,74.93,-0.1996,-0.0225,0.1771,1044.1559,0.142902,29.007,-1673.540147622,-1683.636139923,-1693.11968344,-1560.2515552891
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CC12CCC11CC(C1)C2,0.0648,89.05,-0.2499,0.0899,0.3397,1003.3876,0.208644,32.574,-2189.1737055571,-2204.9681070871,-2218.008999125,-2032.856193585
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C#CC12NC1CN1CC21,1.8619,78.97,-0.228,0.0242,0.2522,1036.7908,0.137193,29.727,-1685.9146251021,-1696.4316759421,-1705.91459195,-1569.404401563
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CC(=O)COC(=O)C#N,5.3213,65.22,-0.2745,-0.0753,0.1991,1559.0679,0.097114,31.391,-1475.8221018661,-1482.18880818,-1489.892736173,-1383.026070946
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OCC1C2C3C4C3C2C14,1.7504,76.91,-0.2421,0.0647,0.3068,1062.1645,0.160817,29.13,-1860.031429859,-1872.4228500821,-1883.091130591,-1730.691784815
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C(CO)NC=O,4.0088,48.01,-0.2477,0.0352,0.2828,722.62,0.108023,23.171,-1187.1547841771,-1194.349802371,-1201.462616886,-1104.439685342
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OC1C2C3C=CC1(O)C23,1.2525,71.67,-0.2258,0.0109,0.2367,900.5097,0.136248,30.277,-1713.7051161851,-1724.2215395161,-1733.704455524,-1597.084451062
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CC(C1C[NH2+]C1)C([O-])=O,5.2234,74.78,-0.2523,0.0187,0.271,1340.8039,0.171869,34.08,-1904.1264872891,-1916.0585709241,-1927.320474947,-1769.176284276
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C#CCC(=O)NC=N,1.45,67.83,-0.2599,-0.0223,0.2376,1121.8839,0.106037,29.214,-1417.227821482,-1424.419074622,-1432.123630124,-1324.481363773
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Cc1nc(co1)N(C)C,0.8186,80.55,-0.1862,0.0188,0.205,1357.1782,0.158583,33.916,-1835.1858385131,-1846.10010255,-1856.769010568,-1707.056030821
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CC12CC(O)C1(N2)C#C,3.0008,80.33,-0.2389,0.0326,0.2715,1135.0715,0.145516,34.737,-1756.5049950391,-1766.7773173691,-1776.853229382,-1634.599449118
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Cc1ncnn1CCO,2.3001,73.76,-0.2509,0.0099,0.2609,1352.5212,0.148706,31.937,-1719.909925177,-1730.178482453,-1740.254394466,-1598.431712885
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C[NH+]1CC=C(C1)C([O-])=O,15.1641,75.68,-0.1686,-0.0123,0.1563,1274.7604,0.149001,31.323,-1732.1425856231,-1742.7556453401,-1752.830929844,-1610.4165072761
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CC1OC2C(CO)C12O,1.4589,71.61,-0.2325,0.0693,0.3018,1211.0603,0.15711,35.127,-1774.1216827051,-1785.096187606,-1795.765095624,-1645.6862781301
CC12C=CC3CC1C23O,1.4906,79.79,-0.2201,0.0206,0.2407,962.6261,0.15959,31.887,-1895.5227113901,-1907.5238210151,-1918.192729033,-1766.0437593481
COC1CC2CC2C1O,1.1691,77.68,-0.2406,0.0725,0.3132,1127.7407,0.183522,33.805,-1978.5609773601,-1991.7618841931,-2003.616156712,-1836.4835271251
CC1(CC1O)NC(N)=O,3.5039,72.27,-0.2418,0.0533,0.2952,1271.247,0.15824,36.822,-1779.0250380311,-1789.773639692,-1800.44254771,-1650.5306476101
CN1CC(C1)(C=O)C=O,2.9481,74.05,-0.235,-0.0398,0.1952,1241.3878,0.144755,32.944,-1740.5769340921,-1750.6189606191,-1760.694872632,-1619.7801965741
c1c(cncc1F)CO,2.1074,70.58,-0.2538,-0.0348,0.2191,1269.3654,0.11341,28.4,-1574.3874505321,-1582.922200441,-1591.219124439,-1471.9936694571
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C#CC1(CC1)C2(CC2)O,1.1359,81.65,-0.2362,0.0456,0.2818,1119.7403,0.156787,35.841,-1871.9390406431,-1883.12313355,-1893.791414059,-1743.631647904
CC(C#C)C1(CO1)C#C,1.5905,80.3,-0.2604,0.0208,0.2812,1184.9168,0.131684,35.564,-1729.1870182331,-1738.2928013321,-1747.77571734,-1614.7965200961
CC1(CCC2OC2)CC1,1.6466,86.5,-0.2616,0.086,0.3476,1750.6024,0.204358,36.829,-2145.0918258161,-2159.3099247381,-2172.350189267,-1991.5315883901
CCC1(CC1)CCC=O,2.7724,86.99,-0.2476,-0.0191,0.2286,1653.4717,0.203487,37.909,-2166.674370362,-2180.5410642441,-2193.581956282,-2013.6832835991
CCC1C2CC1C(C)C2,0.0856,92.39,-0.2777,0.0914,0.3692,1355.1016,0.230905,36.052,-2341.586856531,-2358.1411714601,-2372.368055508,-2173.44644749
OC1C2C3NC(=O)C1C23,3.2806,67.14,-0.231,0.0224,0.2534,881.1963,0.126391,27.985,-1626.3313905341,-1636.178889271,-1645.068809274,-1516.131397499
Cc1cc(=O)oc(n1)N,4.0075,73.53,-0.2277,-0.0359,0.1918,1140.5933,0.112712,30.711,-1570.3337423921,-1578.447433762,-1586.74435776,-1467.564710935
NC1CNC1C#N,3.8063,57.92,-0.2486,0.0121,0.2607,718.483,0.115451,24.7,-1314.407334287,-1322.566206305,-1330.270761807,-1222.16162876
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CN(C=O)C1CC1(C)C,3.8928,84.44,-0.2341,0.0288,0.2629,1403.4023,0.192231,37.992,-2063.484907875,-2076.528309949,-2088.976205982,-1915.918008908
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OCC1CC2NC2C=C1,1.1539,80.88,-0.2318,0.0179,0.2497,1312.1795,0.172926,32.365,-1911.6509477081,-1924.183557456,-1935.445461479,-1776.1730096261
C(#N)c1c(onc1O)N,3.5757,64.49,-0.2409,-0.0147,0.2262,1062.5084,0.078308,28.679,-1288.550825942,-1294.338341449,-1300.8562774321,-1205.160527423
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CC(O)CC1C2CCC12,1.2194,85.47,-0.243,0.0653,0.3083,1429.8782,0.205424,36.443,-2144.914240769,-2159.370793111,-2172.411685149,-1990.799912896
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OCC1CC2OC(=O)C12,2.927,67.61,-0.2719,0.0057,0.2776,1135.1527,0.136011,29.996,-1686.7636447791,-1696.769275784,-1706.252191792,-1571.270613329
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CC1CC(=O)C1OC=N,3.5563,75.28,-0.2439,-0.0397,0.2042,1279.8401,0.145505,33.099,-1751.0858273151,-1761.217587629,-1771.293499642,-1629.975962806
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CNC(=O)C(C)(O)CO,2.9529,72.71,-0.2377,0.036,0.2738,1348.7894,0.168321,38.952,-1845.453140771,-1856.363012245,-1867.624288759,-1711.4191008981
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C1C2OC3C4OC(C14)C23,1.701,68.43,-0.2318,0.0714,0.3033,797.4768,0.140275,23.935,-1714.2667367401,-1726.0049200941,-1735.487836102,-1596.600014114
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CC12CC(C)(C1)C(=N)O2,3.02,80.77,-0.2517,0.0355,0.2871,1090.9503,0.171007,33.444,-1935.6236740351,-1948.1286733871,-1959.39057741,-1799.6424737351
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CC(C)N(CC=O)C=O,3.745,77.5,-0.2469,-0.0349,0.212,1407.1149,0.167784,36.537,-1896.3083526581,-1907.467345205,-1918.729249228,-1762.994065608
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CC1COC=NC1(C)C,1.9288,82.0,-0.2432,0.0297,0.2729,1100.4534,0.194489,35.906,-2067.332793063,-2081.124185865,-2093.572081898,-1918.515896168
OC1(CCC1C#C)C#C,1.7163,81.6,-0.2502,0.0219,0.2721,1163.4483,0.132518,35.362,-1733.961106705,-1743.2124718921,-1752.6953879,-1619.270031757
CC1CC(C)(C=O)C1=O,2.3216,77.2,-0.2427,-0.0488,0.1939,1134.8705,0.15602,34.971,-1879.2865435241,-1890.0163199151,-1900.685227933,-1751.776714724
COC12CN(C1)C2(C)C,1.469,82.78,-0.2362,0.0815,0.3178,1170.172,0.19276,36.324,-1998.055799463,-2011.525280148,-2023.973176181,-1850.07223452
C(=O)C(=N)NC(=O)N,5.1033,58.89,-0.2637,-0.0701,0.1937,1022.7738,0.095481,28.217,-1283.624252783,-1290.126501041,-1297.238060538,-1196.551103943
OCCC1OC11CCC1,0.9139,79.93,-0.2564,0.0755,0.3318,1662.9883,0.181235,34.998,-1966.414285647,-1979.0780447761,-1990.932317295,-1825.613188718
CC1(CO)OCCC=C1,2.475,80.49,-0.2437,0.0159,0.2597,1187.1172,0.182804,34.957,-1992.4176310981,-2005.464798226,-2017.319698254,-1850.372183822
CC1NC11C2OC2C1O,0.5396,71.64,-0.24,0.0728,0.3128,1083.8324,0.146686,31.994,-1704.1017184491,-1714.839024948,-1724.914936961,-1581.6364345
CCC1(CC1(C)O)OC,1.5744,82.01,-0.2217,0.0689,0.2906,1281.9894,0.20234,40.489,-2099.6457415091,-2113.3097499841,-2126.350014513,-1945.4027742911
CC1C2C3CC1(C)CC23,0.0477,87.23,-0.2581,0.0821,0.3402,1029.1275,0.208363,33.369,-2231.666105001,-2247.1492620671,-2260.189526596,-2075.7219608841
C1CC2C1N1N=CN=C21,3.6877,72.97,-0.2543,0.0091,0.2634,930.6188,0.128451,24.772,-1609.834178924,-1620.073870786,-1628.963790789,-1499.4076551401
CC12NC1C1CC2C1O,1.5619,77.46,-0.2279,0.0695,0.2974,975.0898,0.173068,31.613,-1894.759660446,-1907.8174952271,-1919.07939925,-1758.14216602
CCC12OCOC1C2O,2.3529,70.64,-0.2314,0.0747,0.3061,1114.4693,0.158486,32.762,-1792.3614868081,-1803.7771305361,-1814.446038554,-1663.528869036
CC1C2C3C2C(C)(C)C13,0.2683,88.79,-0.2446,0.0882,0.3329,1114.7618,0.205325,35.806,-2186.3342273321,-2201.1861103441,-2214.227002382,-2031.2058449151
COC12CC1C=CC2O,1.5136,75.92,-0.2301,0.0032,0.2333,1076.403,0.158737,33.106,-1846.0957099871,-1857.5954399211,-1868.264347939,-1717.2034788601
CCC(C=O)C(=O)OC,1.5122,73.65,-0.2546,-0.0274,0.2272,1452.8637,0.155581,35.848,-1839.1121623261,-1849.288475779,-1859.9573837971,-1712.906297228
CN1C=NC2CC1C2=O,4.3403,73.97,-0.2105,-0.0195,0.1909,987.0067,0.137461,28.992,-1685.682446772,-1696.025677619,-1705.508593627,-1569.328472974
CC1(C)C2CCC12O,1.3113,75.15,-0.2268,0.075,0.3017,911.1867,0.17592,33.178,-1872.5822373681,-1885.0621363601,-1896.324040383,-1739.0746775461
N#CC12CC(C1)C2,4.2071,62.9,-0.3107,0.0253,0.3361,678.8012,0.115732,21.862,-1406.488632456,-1415.394240184,-1423.098795686,-1313.895286943
CC1C(=O)COC11CC1,1.882,75.34,-0.24,-0.0245,0.2155,1108.5695,0.158183,32.61,-1867.9060403001,-1879.425223013,-1890.093503522,-1739.274852917
OC1C2C1C1=NC=CN21,2.5444,71.05,-0.219,0.0075,0.2266,1029.7115,0.114509,26.605,-1536.65031429,-1545.7510773171,-1554.048001315,-1433.0172029401
CC12CC3CC1(CO)C23,1.4022,83.14,-0.2343,0.0763,0.3106,1149.778,0.18237,33.989,-2006.356488515,-2019.5429626411,-2031.397862669,-1864.5187467181
C1CC1C(=O)CC=O,3.0445,67.97,-0.2475,-0.0373,0.2102,1197.322,0.12838,28.895,-1596.241706475,-1605.215712684,-1614.106260196,-1491.015977283
CC12CCC1COC2=N,2.9214,79.15,-0.2531,0.0283,0.2813,1026.0852,0.172596,31.822,-1938.4832325481,-1951.1338139881,-1962.395718011,-1802.6890299301
CC(C#N)C(C)(O)C=O,1.7505,72.17,-0.2725,-0.0473,0.2251,1164.7066,0.143524,36.847,-1767.898048443,-1777.4035547751,-1787.479466788,-1646.844032235
c1cc(c(=O)[nH]c1)N,2.7325,69.86,-0.186,-0.0168,0.1692,832.2033,0.110612,26.053,-1462.811957769,-1471.148414834,-1478.852970336,-1367.839098128
O=CC1NC2C3OC1C23,4.2656,67.71,-0.227,-0.0212,0.2058,1006.7511,0.125233,27.009,-1590.693899406,-1600.5577133771,-1609.44763338,-1480.985873427
CNC(C#N)C(C)(C)O,3.96,79.55,-0.2414,0.0336,0.275,1284.5983,0.179697,39.973,-1945.477447862,-1957.2332014681,-1969.088101496,-1804.503158449
CC#CCC1CC1,0.1749,72.82,-0.24,0.0622,0.3022,1186.746,0.1472,28.652,-1643.368887393,-1653.259056742,-1662.742600259,-1534.029836706
CCC12C3CN1C(=O)C23,4.2906,75.76,-0.2419,0.0029,0.2448,1055.2042,0.147832,30.238,-1775.665354845,-1786.6894329571,-1796.76534497,-1653.3287102411
C1CC23C4OC2C4C3O1,1.6475,71.1,-0.235,0.0708,0.3058,923.2486,0.137075,26.319,-1660.7320614231,-1671.746099391,-1681.22838789,-1544.1352416421
CCC12CCC(O1)C2=O,2.3577,74.88,-0.243,-0.0114,0.2317,1077.1728,0.159064,31.867,-1863.481474341,-1875.1098436201,-1885.778751638,-1734.6852520911
CN=CN(CC#N)C=N,3.5435,81.72,-0.2443,-0.0226,0.2217,1456.3203,0.135267,33.319,-1648.636825448,-1657.624009346,-1667.106925354,-1534.46658297
CCC1=CC(O)C2OC12,2.482,76.87,-0.2436,-0.0062,0.2374,1281.118,0.159118,32.549,-1853.3974047111,-1864.897762154,-1875.566670172,-1724.9287421591
N#CCCCC1CO1,5.0337,69.63,-0.2764,0.0337,0.3101,1563.9889,0.141521,29.51,-1648.4535928201,-1658.20508268,-1667.687998688,-1536.207920445
COCC(C=O)C1CO1,3.1797,72.95,-0.2516,-0.0243,0.2273,1478.407,0.155947,34.205,-1789.0545143781,-1799.65816146,-1810.327069478,-1661.9889619501
CC(C)CC1NCC1=O,2.5617,83.92,-0.2414,-0.0228,0.2186,1589.8549,0.192523,36.847,-2052.750738921,-2065.9704710241,-2078.418367057,-1905.6626293211
C#Cc1cc[nH]c(=O)n1,5.7235,78.25,-0.2422,-0.0767,0.1656,1140.6427,0.090411,27.489,-1458.272557663,-1465.248575216,-1472.358879695,-1368.587716365
CC(CC#C)C(F)(F)F,1.5177,62.95,-0.272,0.0447,0.3167,1319.1182,0.118289,34.043,-1568.0119590921,-1576.2931953651,-1585.1831153681,-1460.4795068161
N#CC1C2C3CC1OC23,3.1898,70.5,-0.2552,0.0289,0.284,937.32,0.127634,25.853,-1683.2382992171,-1693.469833462,-1702.359753465,-1573.037678673
N=C1N2C3CC(C23)C1=O,3.9634,70.2,-0.2451,-0.0706,0.1746,889.8541,0.114732,25.859,-1548.104863576,-1557.365641398,-1565.662565396,-1444.344367899
CCC(=O)c1cnoc1,3.1867,71.96,-0.2614,-0.0553,0.2061,1375.0597,0.123648,29.707,-1636.6168905531,-1645.543833587,-1654.433126081,-1528.333310004
CC1=C(NN=N1)OC=N,5.8179,71.09,-0.2333,-0.022,0.2114,1162.8708,0.113355,28.926,-1466.258237197,-1474.418991742,-1482.71591574,-1364.055846367
CC1(C#C)C2CC1OC2,1.7849,80.78,-0.2362,0.0426,0.2788,1014.3506,0.159126,32.462,-1875.8258313891,-1887.6393158231,-1898.308223841,-1746.7026769501
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OC12CNC1=CC(=O)C2,3.9975,73.85,-0.2286,-0.0261,0.2026,1032.9378,0.12507,29.675,-1621.0188993401,-1630.5093454561,-1639.399265459,-1511.210471921
COC1(C#C)C2COC12,1.0516,75.42,-0.2284,0.0247,0.2531,1078.7843,0.133345,32.372,-1672.6321420991,-1682.2901331181,-1691.773049126,-1557.351208691
CCC(O)C(C)C#C,1.76,77.34,-0.2546,0.0528,0.3073,1234.8755,0.173603,36.775,-1870.106714363,-1881.50416033,-1892.766691862,-1738.49485923
O=C1OCC2(NC12)C#C,4.7906,69.28,-0.2517,-0.0149,0.2368,1084.8576,0.101077,28.279,-1484.114005792,-1491.878802158,-1499.582730151,-1387.805806999
NC(=O)N1C2CC1C2O,3.4035,69.45,-0.2343,0.0278,0.2621,1009.3101,0.136837,30.898,-1616.123701631,-1626.332018043,-1635.814934051,-1499.540059539
CC1=NCCC(O1)C#C,1.6038,78.5,-0.2423,0.0232,0.2656,1136.5412,0.147161,32.686,-1794.07333136,-1804.6029323801,-1814.678216884,-1672.189748254
c1c(=O)nc(oc1F)N,5.4633,60.08,-0.2471,-0.0249,0.2221,1062.085,0.07754,27.272,-1295.309725381,-1301.363932213,-1307.881868196,-1211.894326502
CC1(C)CC(O)C1(C)O,1.5353,80.77,-0.2362,0.0625,0.2987,1182.5228,0.202376,41.189,-2110.8750150641,-2124.655112704,-2137.696004742,-1956.074192345
CC1C2N3CC3C12O,2.7803,67.62,-0.2185,0.0657,0.2843,834.0248,0.141434,29.194,-1584.157765662,-1594.5901027871,-1604.073018795,-1469.985640657
OC1CC2OCC2C1=O,2.5659,67.36,-0.2591,-0.0401,0.2191,1051.0795,0.136478,29.175,-1686.5233088321,-1696.791238599,-1706.274154607,-1570.6958150851
C(C#CC(=O)C#N)C#N,4.735,72.16,-0.3187,-0.1244,0.1943,1659.1237,0.063898,28.796,-1305.8945471931,-1310.101995038,-1316.026935016,-1232.255111025
Cc1cccc(c1O)F,0.3678,75.4,-0.2198,0.0021,0.222,1109.7144,0.124175,30.599,-1703.9504887801,-1713.179891152,-1722.069811155,-1594.8680892741
N#CC1CC1(C#N)C#N,4.5266,69.58,-0.328,-0.054,0.2741,1106.3395,0.077238,28.518,-1385.133246168,-1390.6860733091,-1397.204009292,-1302.8046928771
O=C1C=CC2CC3C2C13,3.9064,77.7,-0.2296,-0.0501,0.1794,943.1762,0.138956,26.966,-1789.464277755,-1800.479570741,-1809.962486749,-1672.8812631721
CCC1(CCC1)OC,1.0348,77.76,-0.2418,0.0802,0.322,1044.0967,0.19904,34.507,-2006.197101229,-2019.9408033471,-2032.389326889,-1860.3414193051
C1C2C3C1C1C=C3CC21,1.2259,83.3,-0.1873,-0.0664,0.1208,813.2654,0.162602,26.359,-1884.617232479,-1897.9028530271,-1908.571761045,-1754.10100806
OC12C=CCC1C2C#N,3.0542,73.75,-0.2494,-0.0026,0.2467,998.1276,0.124664,30.075,-1680.5977413451,-1689.9444879001,-1698.834407903,-1571.2078624291
C1CN1C(=O)CCCO,4.1008,77.64,-0.2463,0.0071,0.2535,1889.7437,0.169051,35.349,-1870.6739824991,-1882.01871771,-1893.280621733,-1737.423701367
CC(=O)OC1COC1,2.1931,61.31,-0.2544,0.0064,0.2608,1092.2092,0.128855,28.196,-1542.908461547,-1551.852347324,-1560.742894836,-1437.389685652
CN1C2C3NC(=O)C1C23,3.6429,71.61,-0.2081,0.0175,0.2256,896.0626,0.137822,28.559,-1677.573775474,-1688.186835191,-1697.66912369,-1560.742894836
CC(=O)N(C)C(=O)C=O,4.2689,68.28,-0.2477,-0.0909,0.1568,1229.6275,0.120694,33.391,-1601.4042230181,-1609.46645865,-1618.356378653,-1493.792077099
Cc1ccn(c1C)C=O,3.0127,83.69,-0.2152,-0.0321,0.183,1252.8471,0.147371,32.607,-1845.732382276,-1856.104478537,-1866.18039055,-1724.071564865
C1c2c(nn[nH]2)C(=N1)N,2.2638,69.5,-0.2281,-0.0093,0.2188,991.778,0.105095,26.379,-1407.933785683,-1416.1459959661,-1423.849923959,-1310.234399437
CC1=CCC=CCOC1,1.5163,85.74,-0.2324,0.0061,0.2386,1172.7734,0.183558,33.734,-2033.651247488,-2046.8226613981,-2058.677561426,-1891.9364974551
C1CC23CC4CC12CN34,1.6901,81.61,-0.2083,0.074,0.2823,883.0686,0.174352,28.242,-1919.1835657441,-1932.9818611451,-1944.243137659,-1782.064691627
OC1C(=O)CC=C1C#N,2.7682,70.85,-0.2649,-0.0611,0.2038,1144.2172,0.09999,29.559,-1521.273833754,-1528.519680177,-1536.222980661,-1425.9627467621
N=C1CN2C3CC2C3O1,2.9971,74.03,-0.2308,0.0202,0.251,990.6805,0.138505,26.86,-1652.77712983,-1663.750379713,-1673.233295721,-1535.864045513
c1c(con1)NC(=O)N,5.6422,65.21,-0.2276,-0.0095,0.2181,1283.3208,0.102278,28.934,-1419.088385667,-1426.5864907081,-1434.290418701,-1322.795874599
CC1(CN1C1CC1)C#C,1.4406,87.74,-0.2305,0.0452,0.2756,1331.159,0.16828,36.071,-1926.880591138,-1938.7003506621,-1949.962254685,-1792.438042906
CC12CC3OC1(C)C23C,1.897,82.84,-0.216,0.0786,0.2946,1055.801,0.1807,35.194,-2009.942074941,-2022.841777454,-2034.696677482,-1868.135708594
CC#CC1CC11COC1,1.8085,86.22,-0.232,0.0451,0.2771,1535.445,0.157724,33.487,-1874.248273763,-1885.1819905791,-1895.850898597,-1747.5498141001
ON=C1CC2(CN2)C1O,2.1462,73.71,-0.2473,-0.0107,0.2366,1257.4526,0.134319,32.955,-1576.6201275541,-1586.153244282,-1595.63616029,-1461.2519703951
CC1(CCC1)C2CC2,0.0521,81.66,-0.261,0.0827,0.3438,1058.665,0.200894,32.706,-2052.588841599,-2066.9255397221,-2079.374063264,-1906.4350929
c1cnc(nc1O)C=O,3.3178,69.27,-0.2614,-0.0825,0.1789,1119.161,0.090853,25.995,-1434.572170242,-1441.691259847,-1448.801564326,-1344.597419786
CC1(CO)CC(=O)C1O,1.8289,71.89,-0.2511,-0.0272,0.2239,1226.7826,0.156081,36.342,-1809.8432600391,-1820.4669874091,-1831.1358954271,-1681.9017050471
CC1=CCCCCOC1,1.2706,87.71,-0.2362,0.0162,0.2524,1240.7177,0.207399,35.255,-2166.6109919531,-2181.4063991551,-2194.447291193,-2011.4437039781
CC1CC1(C)OC(N)=O,2.2923,76.07,-0.2555,0.0578,0.3133,1365.4216,0.16858,37.418,-1900.8734806331,-1912.280966744,-1923.542243258,-1766.2935079301
OCC1CC(O)C11CC1,2.4107,78.76,-0.2521,0.0726,0.3247,1312.8968,0.181526,35.944,-1964.7915473731,-1977.487309461,-1989.342209489,-1823.531113856
CC1=NCCO1,1.2483,50.7,-0.2399,0.0319,0.2718,530.0606,0.109278,20.206,-1242.11641496,-1249.970317604,-1257.083132119,-1158.577396808
O=CC#CC1OC1C#N,3.3849,72.08,-0.2846,-0.0885,0.1961,1508.0302,0.074927,28.57,-1342.8297269331,-1348.058131921,-1354.575440395,-1261.936286725
C1CN(C=N1)C(=O)CO,2.2516,72.76,-0.2396,-0.0183,0.2213,1342.1888,0.136432,30.985,-1656.0495892651,-1665.563880723,-1675.046796731,-1540.971968773
C1C2NC22C=CC3C2N13,0.5428,75.12,-0.2146,-0.0099,0.2047,838.3599,0.139136,26.414,-1684.835309622,-1696.0846634651,-1705.567579473,-1567.450338537
CC12CCC1(C)C1OC21,1.7685,81.18,-0.2484,0.0905,0.3389,1015.1554,0.181497,33.989,-2014.916338784,-2028.2013318231,-2040.056231851,-1872.6594209751
CCC1(COC)CN1C,1.2767,86.14,-0.2209,0.0822,0.3031,1355.1771,0.214926,39.759,-2151.3016548801,-2165.670355962,-2179.304244005,-1991.419264279
Cc1c(nccn1)CO,0.7941,77.98,-0.2432,-0.045,0.1982,1137.0649,0.137203,30.584,-1720.342278878,-1730.250018479,-1739.732934487,-1604.6239716971
O=C1OCC2CNC2=C1,6.5115,73.94,-0.2286,-0.019,0.2097,1084.8143,0.127008,27.491,-1637.9616423401,-1647.772745555,-1656.662665558,-1527.94048937
CN=COCC(O)C#C,3.8875,79.98,-0.2443,0.0176,0.2619,1762.1543,0.143713,36.453,-1716.9876157641,-1726.438528813,-1736.514440826,-1596.588091443
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N#CCC12OC1C1CC21,2.1631,71.4,-0.2458,0.0244,0.2702,1124.4876,0.123688,29.115,-1634.8623753891,-1644.319563528,-1653.209483531,-1525.827666567
C1OC1C12OC1C1CC21,3.0949,71.59,-0.2337,0.0491,0.2828,1082.3823,0.135063,28.861,-1668.0707791781,-1678.570259766,-1688.053175774,-1552.1064884691
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C1COCCC1NC=O,2.7674,76.94,-0.2502,0.0307,0.2808,1408.0931,0.173023,32.171,-1898.760030321,-1911.120075094,-1922.381979117,-1763.911483766
C#CC#CCNC=O,3.2393,77.97,-0.2501,-0.0284,0.2217,1568.1846,0.093698,29.148,-1379.579164009,-1385.791503109,-1392.902435097,-1294.06160998
CC1C2C(O)C2C2CN12,2.3128,77.2,-0.2135,0.0588,0.2722,988.3146,0.172547,32.102,-1895.3219085101,-1908.1375248171,-1919.39942884,-1759.03950389
NC1=NCC2(O)CC12O,1.755,69.43,-0.2209,0.0333,0.2542,1016.9371,0.135542,33.73,-1635.280923892,-1644.852946178,-1654.335862186,-1519.245097157
c1c(n[nH]c1O)CC=O,3.6588,68.77,-0.2279,-0.0203,0.2076,1394.0314,0.112419,30.152,-1531.0730142981,-1539.0787741201,-1547.3756981181,-1429.3418827271
C#CC1OCOC1C#N,2.799,66.36,-0.2844,-0.0052,0.2792,1026.6522,0.100194,28.963,-1473.7550872201,-1481.080627286,-1488.784555279,-1378.646058126
CC1C2C1N1CC(O)C21,1.4889,78.57,-0.2114,0.0563,0.2677,1100.8897,0.171401,32.289,-1876.185394046,-1888.8717434991,-1900.133020013,-1740.137050283
O=C1CC2(CC#C)NC12,3.6236,75.53,-0.2409,-0.02,0.2209,1290.1423,0.122374,31.365,-1633.6117499521,-1642.5851286521,-1651.475048655,-1525.1380341761
CCC(=O)OC=NC,0.5444,70.83,-0.2609,-0.0165,0.2444,1500.1457,0.139234,31.681,-1625.4578980061,-1634.6421197301,-1644.1256632471,-1513.529117676
OC1CN2CC11OCC21,1.095,71.5,-0.224,0.0308,0.2548,932.9487,0.148678,29.582,-1651.069050332,-1662.607685824,-1672.683597837,-1527.397066576
Cc1c(c(=O)cc[nH]1)O,5.8766,76.98,-0.2024,-0.0175,0.1849,1089.5774,0.125898,30.31,-1673.5727780901,-1682.788375264,-1691.678295267,-1564.215529642
ON=C1CC=CC1C=O,2.3418,73.94,-0.239,-0.0264,0.2126,1194.1233,0.122775,30.705,-1610.976872813,-1619.9088359191,-1628.798755922,-1502.409030687
CC1CC1(CO)C1CO1,2.8849,78.8,-0.257,0.0698,0.3268,1259.9623,0.180637,36.306,-1960.381414121,-1972.829937663,-1984.6848376911,-1819.4152823251
CC12CC(CO1)C1CC21,1.4871,80.48,-0.2392,0.0865,0.3256,955.9686,0.185262,30.828,-2035.2802608521,-2049.4688668511,-2061.323766879,-1891.9967383191
CC1C2(O)C3CC1(O)C23,2.3362,74.46,-0.2401,0.0638,0.3039,1033.423,0.15754,34.172,-1826.7665502601,-1838.21858951,-1848.887497528,-1697.661593582
C1C23CCCC12CCC3,0.2254,87.89,-0.2409,0.0836,0.3245,1079.5923,0.210145,31.818,-2231.0906792481,-2246.8831982511,-2259.924090289,-2074.9300445261
C1C2OC1C1=NNN=C21,1.635,66.35,-0.2458,-0.0082,0.2376,876.6082,0.104905,23.691,-1410.2875719421,-1419.041950001,-1426.745877994,-1312.4589188421
Cn1nc(nn1)CC=O,3.5985,69.09,-0.2572,-0.0323,0.2249,1400.5342,0.112125,28.642,-1465.812078298,-1473.758852274,-1482.055148763,-1364.238451486
CN1CC(CO)NC1=O,4.4809,72.88,-0.2306,0.0581,0.2887,1268.9216,0.160522,33.374,-1792.624413079,-1803.7237922711,-1814.392700289,-1663.941769958
O=CC1=CCNC1C#N,6.766,73.87,-0.2525,-0.0767,0.1758,1114.5055,0.112857,29.249,-1574.765838459,-1582.8807848471,-1591.177708845,-1473.004586456
C1C2CN1CCN=CO2,1.3152,75.77,-0.211,0.0077,0.2187,965.0622,0.162053,29.222,-1788.020379546,-1800.3107708201,-1810.979678838,-1658.055735538
C(C#N)C(=O)NC(=O)N,2.6451,64.74,-0.266,-0.0249,0.241,1326.0899,0.100163,31.806,-1451.428944509,-1458.079284891,-1465.782585375,-1356.75603417
c1c2c(no1)NCCO2,3.9273,67.44,-0.2178,0.0062,0.224,991.2621,0.116081,26.078,-1503.3182912281,-1512.530123348,-1520.827047346,-1399.3256172211
COC1(C)COC1C=O,4.3213,72.15,-0.2399,-0.0204,0.2195,1166.3342,0.155621,34.494,-1793.2155265571,-1803.976678398,-1814.645586416,-1665.4584592111
CCC1COC(=O)O1,5.2389,61.05,-0.2892,0.0429,0.3321,1039.3848,0.131072,27.059,-1573.7530389331,-1583.18638173,-1592.0769292421,-1466.978617529
C#CC1OC2CC2O1,1.1021,61.57,-0.2425,0.0278,0.2702,793.2089,0.106267,25.892,-1415.9357804511,-1424.142343153,-1431.846271146,-1321.685183669
CC(O)CC1=CON=N1,4.3391,70.03,-0.2631,-0.0327,0.2304,1405.3786,0.134638,31.647,-1627.0825188071,-1636.7267046281,-1646.2096206361,-1511.8047229441
OC12CCC1NC(=O)C2,3.4097,71.6,-0.2393,0.0341,0.2734,1066.503,0.148574,31.337,-1773.617792978,-1784.564687483,-1794.640599496,-1651.161921664
CCC1(N)C(O)C1C#N,3.7153,77.03,-0.2535,0.026,0.2796,1204.1266,0.157946,36.754,-1812.149355614,-1822.747982624,-1833.416890642,-1684.035235647
CC12C3C4C3(O)C1C24O,1.2643,72.39,-0.2174,0.0715,0.2889,1031.1599,0.133171,32.621,-1663.0406670341,-1673.0011173911,-1682.484033399,-1547.001702754
c1conc1C(=O)C=O,4.3721,62.86,-0.259,-0.1115,0.1475,1204.736,0.076484,25.862,-1323.004207587,-1328.9385602,-1335.4564961831,-1240.624198558
OCC1C2C(CN12)C=O,2.6716,72.93,-0.2486,-0.03,0.2186,1349.742,0.146874,31.721,-1714.4029061931,-1724.9117994161,-1734.98708392,-1592.7496188901
CC1CC(C)CC(O)C1,1.4601,89.21,-0.2571,0.0781,0.3352,1456.5976,0.229582,38.755,-2311.1501599951,-2327.1886625261,-2341.415546574,-2143.069991818
CN(C=O)C(CO)C=O,5.1507,70.15,-0.247,-0.0402,0.2069,1207.7785,0.14468,34.967,-1708.8613742141,-1718.423983865,-1728.499268369,-1588.103542254
CCCOCC1CC1O,1.0402,84.24,-0.2427,0.0799,0.3226,2184.9428,0.203445,38.504,-2095.9064153781,-2109.5145755521,-2122.55546759,-1943.2228080251
CC(=O)NCCCC#N,5.4718,78.05,-0.253,0.0202,0.2732,1972.344,0.157933,35.783,-1850.538473707,-1860.748045137,-1871.416953155,-1724.685896176
NCC(O)(C#N)C1CN1,5.3712,72.01,-0.2522,0.0233,0.2755,1183.4474,0.148119,34.27,-1685.36994729,-1695.543123198,-1705.619035211,-1563.265481016
COC1OC(C)C2CC12,1.2311,79.07,-0.2545,0.0901,0.3445,1231.393,0.182434,33.731,-1983.5390062571,-1996.597468547,-2008.452368575,-1841.791625756
CC1C(=O)C2NC12C=O,1.6055,72.05,-0.2521,-0.0614,0.1907,1131.9627,0.122513,30.704,-1613.960678108,-1622.884483597,-1631.7744036,-1505.055863649
CC1OC11CC2CC12O,2.6698,75.98,-0.2454,0.0703,0.3157,1148.9724,0.157133,33.721,-1828.7908942941,-1840.1613573741,-1850.830265392,-1700.063698034
ON=C1C2CC1(O2)C#C,1.6455,74.13,-0.251,-0.0085,0.2425,1139.0712,0.098057,30.461,-1393.032956969,-1400.4212479351,-1408.125175928,-1297.1182063191
CC1(C)C2CC3OC1C23,1.6807,80.9,-0.2337,0.081,0.3147,994.4907,0.183016,32.211,-2012.8179486881,-2026.5622783151,-2038.417178343,-1870.0307857741
C#CCC1CC1C#C,0.588,77.37,-0.2455,0.0389,0.2845,1162.7789,0.128045,31.371,-1638.780541585,-1647.7043470741,-1656.594894586,-1533.076023026
CC(CO)CCOC=O,3.9417,77.36,-0.2752,0.0098,0.285,2138.0039,0.179665,37.585,-1948.1048280451,-1959.864346705,-1971.719246733,-1808.7626895411
O=CC1C2OC(=O)C12,3.7322,55.55,-0.2646,-0.0483,0.2163,863.2066,0.08267,23.703,-1281.9218208661,-1288.441011867,-1294.959575359,-1201.0490884551
CNC1CCC1(O)C#N,4.1647,77.16,-0.2242,0.0161,0.2403,1260.9067,0.158523,35.154,-1805.980942144,-1816.8638307311,-1827.532738749,-1677.6559791531
CC(C#N)C12CN1CC2,5.0944,79.06,-0.2446,0.0336,0.2782,1186.667,0.159594,32.554,-1847.877835547,-1859.3097945091,-1869.978702527,-1719.314419136
C1C2OCC=CC=CC12,1.0418,82.26,-0.2234,-0.0111,0.2122,1021.7424,0.160103,30.97,-1872.1611788291,-1884.260179858,-1894.929087876,-1742.785765772
CC(N1CC1)C1(C)CO1,1.6586,82.13,-0.2362,0.077,0.3132,1280.0232,0.192168,36.617,-2019.733725377,-2033.2226588411,-2045.670554874,-1871.819813933
c1c(nc(c(n1)O)F)N,3.131,66.68,-0.2097,-0.0394,0.1704,1080.295,0.090155,28.245,-1360.524225715,-1367.491458142,-1374.60239013,-1270.127789211
CC12OC(=O)C1(N)C2O,3.4464,65.79,-0.2488,0.0012,0.25,1042.1083,0.123015,32.382,-1569.7024683381,-1578.513322207,-1587.4032422101,-1460.297529206
CCCC(CCO)C#N,2.9681,83.43,-0.2739,0.0326,0.3065,1915.5585,0.192484,38.752,-2064.8164819731,-2077.3603868831,-2089.808282916,-1918.598099847
CC(C#C)C(=O)N(C)C,3.1697,83.25,-0.2387,0.021,0.2597,1313.4203,0.167667,38.441,-1923.3928961161,-1934.2939824641,-1945.555886487,-1789.986365243
c1c2c([nH]n1)CCCN2,3.2617,77.62,-0.1907,0.0299,0.2206,1074.4268,0.153138,28.503,-1771.144780009,-1782.697848208,-1792.773760221,-1647.5807278011
CC1CC(C1)C1CCC1,0.1143,93.68,-0.2697,0.0814,0.3512,1660.7561,0.229891,36.285,-2332.6668160961,-2348.9713824431,-2363.198266491,-2165.3189509221
COC1CC=C(C1)C#N,5.3499,81.65,-0.261,-0.0392,0.2218,1415.7463,0.147692,31.801,-1815.3960871801,-1825.8867826421,-1835.962067146,-1693.924149978
COC12CCC1C2C,0.9689,75.16,-0.2357,0.0884,0.3241,979.3187,0.176426,31.758,-1864.157929043,-1876.632180454,-1887.894084477,-1731.166809128
Cc1c2c(no1)CC=C2,3.1632,79.54,-0.2196,-0.0182,0.2014,1073.8025,0.12564,27.916,-1683.8187450421,-1693.4623033541,-1702.352223357,-1574.3190520511
C1COC2C3OC2C3O1,1.7494,67.56,-0.2522,0.0595,0.3118,938.1012,0.137733,26.81,-1631.0113526561,-1641.990877629,-1651.473166128,-1513.9884542641
c1c(c[nH]c(=O)c1N)O,2.9274,74.81,-0.1801,-0.017,0.1631,1139.5314,0.114598,31.009,-1558.0000529971,-1566.418086232,-1574.71501023,-1454.599119977
CCC1CC(C)(C)C=C1,0.141,95.19,-0.235,0.027,0.262,1538.1851,0.228233,39.231,-2358.910497494,-2374.7438045821,-2388.97068863,-2191.658641197
CCC(=NO)C(C)OC,1.1247,82.11,-0.2401,0.0177,0.2578,1477.1279,0.190401,40.084,-1972.917788923,-1985.402707987,-1997.849976511,-1826.028599676
CC1CC1(C)CCC#N,4.3905,87.81,-0.2735,0.04,0.3135,1721.4641,0.192718,37.847,-2113.1760905671,-2126.2094524971,-2138.65734853,-1966.2373281091
CC1CCC2(O)CC2C1,1.2172,85.13,-0.245,0.0805,0.3255,1283.652,0.20688,35.942,-2169.907924239,-2184.7767499941,-2197.817642032,-2014.538578366
N#CC12CC3CC3C1N2,5.4204,76.03,-0.2589,0.0175,0.2763,1075.0107,0.13852,28.605,-1728.393846857,-1739.0213392811,-1748.504255289,-1611.8754657011
CC1CCOC(C)=N1,1.6793,73.63,-0.238,0.0318,0.2698,1017.0915,0.166089,30.532,-1798.0266380601,-1809.794314337,-1820.463222355,-1671.215854286
CC12OC3(C)CC1C23O,2.2755,75.92,-0.2248,0.0656,0.2904,1039.6075,0.156947,34.119,-1826.7941606561,-1838.161486191,-1848.830394209,-1697.8172158141
CCC1C(C)C1CO,1.326,78.7,-0.2524,0.0749,0.3273,1194.1178,0.19889,35.957,-2004.7318677141,-2018.0093306451,-2030.457854187,-1859.9611488511
COCc1cn[nH]c1N,3.0396,75.84,-0.1961,0.0406,0.2366,1340.5225,0.149198,32.815,-1705.579502144,-1715.897632631,-1725.973544644,-1583.481938469
CC12CC3N(CC13O)C2,2.2112,77.8,-0.2178,0.0548,0.2726,951.426,0.171874,31.979,-1891.5348916951,-1904.4082388301,-1915.670142853,-1755.118827658
CC(C)(C#C)C#N,3.8233,63.13,-0.2851,0.0117,0.2967,752.5708,0.110973,28.717,-1416.267732712,-1423.72379465,-1431.428977661,-1325.0090988421
OCC12OC3C=CC1C23,1.1494,72.45,-0.2259,-0.0013,0.2246,1031.5814,0.1364,29.188,-1702.5988343941,-1713.109610144,-1722.592526152,-1586.460723692
c1c(c2n(n1)C=CC2)O,1.3567,75.44,-0.2014,-0.0124,0.189,1015.1391,0.115236,27.135,-1575.714632067,-1584.6993059291,-1592.996229927,-1472.1568217971
C1OC2OCC3C1C23,2.7643,61.86,-0.2506,0.0766,0.3271,690.3172,0.134083,22.889,-1584.093132235,-1594.753255127,-1603.643802639,-1475.754958403
CNCC(O)C#N,5.659,58.7,-0.2603,0.0201,0.2804,982.5598,0.125038,27.429,-1385.195997068,-1393.566339619,-1401.864518635,-1287.249999785
COCC1(O)C(C)C1O,1.5963,76.24,-0.2348,0.0702,0.305,1373.5289,0.179187,38.703,-1913.7782032181,-1925.717816961,-1937.572716989,-1773.069350112
Cn1ccc2c1onc2,3.7406,73.63,-0.2133,0.0019,0.2152,1000.4651,0.114879,26.915,-1564.058024883,-1572.869506261,-1581.166430259,-1461.039872353
CNCc1c(non1)N,5.083,71.76,-0.2369,-0.0242,0.2127,1320.9691,0.137263,31.455,-1562.169222793,-1571.915692581,-1581.3986085891,-1446.05683996
CC(C)(CC1CC1)C=O,2.5652,85.97,-0.2454,-0.0173,0.2281,1447.6649,0.203022,38.675,-2166.3317504481,-2180.2066019471,-2193.247493985,-2012.7872007471
c1c(nc(c(n1)O)N)F,2.6929,66.16,-0.2119,-0.0338,0.178,1072.2695,0.090301,28.257,-1364.661392552,-1371.666903028,-1378.777835016,-1274.195302549
CN(C)c1ccoc1,1.498,71.08,-0.1863,0.0295,0.2158,995.4528,0.142671,28.93,-1656.68023581,-1666.876002042,-1676.35891805,-1543.219078502
CCC1CCC2C(O)C12,1.2815,84.79,-0.2413,0.0652,0.3066,1268.6192,0.207202,35.483,-2164.9010299281,-2179.6456089011,-2192.686500939,-2009.9458399951
O=C1CN2CCC1CC2,2.6326,76.61,-0.2054,-0.012,0.1934,974.6678,0.17514,29.443,-1943.710382518,-1956.91819195,-1968.180095973,-1807.391582376
CN1C(=O)C2OCC12C,4.74,73.0,-0.2347,0.0131,0.2478,1052.0823,0.146682,31.938,-1747.538518938,-1758.031724436,-1768.107636449,-1625.346201404
C1CC1(CC#CC#N)O,4.3214,83.12,-0.2752,-0.0447,0.2305,1657.2505,0.122804,32.917,-1658.4372610101,-1666.977030991,-1675.866950994,-1550.615527085
CC1CC(O)C(=C1)C#N,3.9557,81.57,-0.2674,-0.0452,0.2222,1294.7956,0.147753,32.942,-1822.674564071,-1833.0811733271,-1843.15708534,-1701.015629187
CC(C)C1CCC(C)C1,0.0885,96.12,-0.2956,0.0798,0.3754,1649.3795,0.252384,40.331,-2487.965880961,-2505.3252899371,-2520.738165995,-2307.838795002
CC(C1CC1)C(C)=O,2.5557,75.33,-0.2361,-0.0075,0.2286,1098.534,0.174814,33.718,-1896.9459018021,-1908.835314825,-1920.097846357,-1765.2279976481
CC12C3OC1CCOC23,1.7344,73.93,-0.2134,0.0711,0.2845,971.3857,0.16067,29.929,-1836.4596817831,-1848.650299126,-1859.319207144,-1706.745413866
CC1CC11COCO1,1.3725,67.84,-0.242,0.0863,0.3283,960.0355,0.153831,28.733,-1701.224589684,-1712.330871475,-1722.406783488,-1581.3471528511
CC1(O)CNC11COC1,1.3347,74.3,-0.231,0.0662,0.2972,1088.1182,0.170052,34.211,-1845.881729418,-1858.0710917431,-1869.332995766,-1710.271386937
CC1C2CC2(C#C)C1O,1.8266,83.87,-0.2306,0.0419,0.2725,1194.5749,0.157149,35.419,-1875.7367251111,-1886.7953162181,-1897.464224236,-1747.5655018251
OCC(=O)N1CC1C=O,4.8339,67.53,-0.2638,-0.0573,0.2065,1179.2572,0.121797,31.618,-1571.957735684,-1580.476797868,-1589.366717871,-1463.682940261
CC1CC=CC1CCO,1.2118,87.23,-0.2365,0.025,0.2616,1509.8386,0.20601,36.674,-2169.3946218771,-2183.6974345141,-2196.738326552,-2015.3405348681
CC(O)C1(O)CC2NC12,0.9498,74.53,-0.2257,0.0654,0.291,1126.2693,0.169836,35.436,-1844.2527160541,-1856.3423044481,-1867.604208471,-1708.5808776911
CCC1CC(C)C(=O)O1,4.1472,79.26,-0.2604,0.0172,0.2776,1422.3423,0.182384,34.698,-2029.9037637401,-2042.6710618541,-2054.525961882,-1888.6427027141
CC1(CC#N)CCCO1,5.4011,78.83,-0.2583,0.0332,0.2914,1226.9117,0.17093,33.827,-1946.8617327161,-1958.9180631331,-1970.179967156,-1812.193281244
CN1C=CC(=O)CC1=O,4.3456,75.47,-0.2405,-0.0608,0.1797,1156.3789,0.124533,29.971,-1670.9033548041,-1679.8673208691,-1688.757240872,-1562.657424795
CC1(C)CC1CCCO,1.3936,90.74,-0.2564,0.081,0.3373,2088.9896,0.226639,41.245,-2284.8581604041,-2299.9635570521,-2314.1904411,-2118.7251526541
O=C1COC11CC=CC1,1.0683,73.8,-0.2512,-0.0308,0.2203,1066.6553,0.135493,29.313,-1742.4575785651,-1752.696642918,-1762.179558926,-1626.893638598
c1[nH]c(=O)n(n1)C=O,5.0597,54.52,-0.2564,-0.0423,0.214,812.5647,0.073764,22.623,-1162.178670959,-1167.968696502,-1173.894263989,-1086.974227345
CC12CCC1OCCO2,0.2448,77.8,-0.2289,0.0807,0.3096,1042.2993,0.183775,32.551,-1982.3103436351,-1995.914738755,-2007.7696387831,-1839.5194156671
C#CCCC(=O)C#N,2.9117,65.56,-0.2789,-0.0926,0.1862,1307.2666,0.092567,28.894,-1392.248570719,-1398.4665574001,-1405.578116897,-1306.550921607
CC1CC23CN4C2CC134,2.0505,83.67,-0.2006,0.0493,0.2498,980.2505,0.171112,30.864,-1869.126545305,-1882.2333257881,-1893.495229811,-1732.756289425
CC(C)C1NC(=O)C1C,3.7394,82.83,-0.2414,0.0381,0.2795,1333.7035,0.192681,37.771,-2072.8234968131,-2085.8756840131,-2098.323580046,-1925.6098854131
CNC(=N)c1ncno1,1.4242,70.5,-0.2393,-0.0612,0.1781,1253.4769,0.113639,29.237,-1469.294125739,-1477.302395597,-1485.599319595,-1366.932975132
CC12NC(=O)C1C2C#N,5.6165,70.85,-0.2653,-0.0205,0.2447,1049.2289,0.112312,29.909,-1570.9311309601,-1579.221152359,-1587.518076357,-1468.269403542
COC(C)C(C)CO,2.2885,75.28,-0.2491,0.0769,0.326,1310.7419,0.197195,37.591,-1955.4278580751,-1968.304342755,-1980.752866297,-1810.665296829
CC1C2C3OC1(C)C23O,0.9072,74.69,-0.225,0.0644,0.2894,1034.4454,0.157293,33.661,-1822.9017223291,-1834.373214358,-1845.042122376,-1693.843828826
CC(O)CC1(CC1)C=O,1.7779,80.13,-0.2455,-0.0123,0.2333,1341.5072,0.179897,37.294,-1990.3311636731,-2002.6441452711,-2014.499045299,-1849.613525441
CC(C)(CO)COC,2.2681,75.25,-0.2512,0.0705,0.3217,1274.8642,0.196915,37.833,-1955.6550163331,-1968.528990977,-1980.977514519,-1810.6025459291
CCC1(O)CC(O)C1,0.4385,70.82,-0.2475,0.072,0.3196,1029.0822,0.175272,34.3,-1831.086322216,-1843.221091258,-1854.482995281,-1698.03307891
OCC1(CO1)C#CC#C,1.8149,85.17,-0.2482,-0.0308,0.2174,1533.2253,0.109417,33.344,-1555.639991648,-1563.1449992881,-1571.441923286,-1454.700148926
OC1CC1C1OC1C#C,3.147,75.68,-0.2524,0.0237,0.2761,1347.8071,0.133319,33.324,-1683.8563955821,-1693.350606752,-1702.83352276,-1569.1759882871
CC1C2CC(O)C(=O)N12,3.0834,71.08,-0.25,-0.0155,0.2345,1024.355,0.148055,31.337,-1755.7501017121,-1766.5953397591,-1776.6706242631,-1633.269757547
COC=Nc1c[nH]nc1,1.63,79.75,-0.2091,-0.0017,0.2074,1621.5264,0.125109,29.928,-1582.6755894041,-1591.46950053,-1600.359420533,-1474.4133441611
C1CC1c2nc(no2)O,3.5612,68.63,-0.253,-0.016,0.237,1247.7544,0.113785,27.904,-1512.4504297051,-1521.091228635,-1529.388152633,-1409.487497967
C1CC1c2c([nH]nn2)N,4.7365,76.23,-0.2122,0.0115,0.2237,1189.0717,0.138046,30.614,-1631.663334507,-1641.577349198,-1651.060265206,-1516.000875627
CC1C(C)C1(CO)C#C,1.4536,86.26,-0.2422,0.0449,0.2871,1265.049,0.179494,39.25,-2009.64777322,-2021.5949170711,-2033.449817099,-1869.2602047221
CNC12CC1NC2C#N,4.769,76.85,-0.229,0.0152,0.2442,1145.6024,0.14821,32.44,-1720.680506229,-1731.2050871771,-1741.28099919,-1598.527721762
O=C1OCC1CC1CC1,3.8283,75.47,-0.2703,0.0103,0.2806,1432.7935,0.159636,31.368,-1870.247276379,-1881.763321547,-1892.432229565,-1742.24108796
OC1C2CN3CC2(O)C13,2.0032,70.68,-0.223,0.0634,0.2864,954.1456,0.149359,29.908,-1706.852717905,-1718.331112533,-1728.406397037,-1583.2221497431
Cc1c(ocn1)OC,2.3581,64.07,-0.2169,0.0134,0.2303,926.8295,0.118495,27.376,-1490.6539045901,-1499.02487465,-1507.322426157,-1390.682935764
COC(C=O)C1CC1C,1.9776,80.5,-0.2393,-0.0295,0.2098,1368.9688,0.179365,36.734,-1975.7020463561,-1987.833677853,-1999.688577881,-1835.590581818
CCCCOCC1CN1,2.4668,88.34,-0.2436,0.0792,0.3228,2507.5256,0.216229,38.095,-2156.3035291191,-2170.7902018931,-2184.424089936,-1997.059315171
CC12OC1C(O)CC2=O,1.6791,67.9,-0.2476,-0.0334,0.2143,1089.0444,0.134577,31.782,-1693.9379551761,-1703.7314881391,-1713.2137766381,-1578.363347556
CC1C=CC23CC12CO3,1.9987,78.94,-0.221,0.0047,0.2257,999.7034,0.160205,30.37,-1880.477555606,-1892.6895082551,-1903.358416273,-1750.9364801731
CNC12CC1(OC2)C#N,5.4755,75.53,-0.2366,-0.0052,0.2314,1183.5108,0.135391,31.814,-1659.4500605361,-1669.11746419,-1678.600380198,-1544.039860274
OC12CC1CC21CC1,1.3634,72.04,-0.2278,0.0758,0.3035,855.2871,0.153832,29.351,-1732.568036725,-1744.003760741,-1754.080300263,-1611.8698181201
c1c([nH]c(c1O)O)C#N,5.0543,72.01,-0.2033,-0.0163,0.187,1228.2081,0.089671,30.213,-1415.662186527,-1422.030775368,-1429.141079847,-1326.203875978
N=CN1C(=O)CCC1=O,2.6805,69.42,-0.2583,-0.0338,0.2245,1088.5234,0.113345,28.641,-1563.581745552,-1571.84101901,-1580.137943008,-1461.385629812
Cc1cc(c(o1)O)OC,1.4519,73.23,-0.1854,0.032,0.2174,1285.5102,0.133784,33.476,-1695.2092884101,-1704.4010402421,-1713.8833287411,-1580.599162123
CC12OCC1CNC2=O,4.8235,71.41,-0.2295,0.0185,0.248,989.1956,0.148931,30.545,-1768.9102204601,-1779.854604929,-1789.930516942,-1646.198952983
CC1(COCCO1)C=O,2.4682,71.66,-0.2393,-0.0318,0.2075,1082.4693,0.158027,32.819,-1814.3023389931,-1825.685979762,-1836.35488778,-1685.4446208611
CC(C)(CCC#N)OC,5.2898,83.57,-0.2643,0.0432,0.3075,1607.1872,0.191068,39.561,-2062.5361142671,-2075.130847406,-2087.578743439,-1915.9518943941
CC#CC(C)(C)CO,1.4674,80.07,-0.242,0.0582,0.3002,1319.8572,0.17333,37.287,-1876.3014832111,-1887.3236787961,-1898.586210328,-1746.0481850631
OCC1CCC2OC2C1,1.7923,77.85,-0.257,0.0746,0.3316,1317.1692,0.184042,33.056,-1984.7042904701,-1997.997441126,-2009.851713645,-1842.6701383561
NC(=[NH2+])N1C=NC=C1[O-],5.9873,70.12,-0.1986,-0.0186,0.18,1051.8388,0.114832,29.424,-1494.700710131,-1503.280013179,-1511.576937177,-1391.108386866
CC(C#N)C(=O)CO,2.8037,62.07,-0.2828,-0.0502,0.2326,1066.6426,0.116318,30.532,-1492.163691244,-1499.920957502,-1508.218509009,-1393.122690756
C#CCc1noc(=O)o1,4.0658,61.69,-0.2889,-0.0222,0.2667,1287.2391,0.075707,27.241,-1311.5396181571,-1317.3898845641,-1323.907820547,-1229.0002218421
O=CC1CC=CC(=O)C1,1.7794,76.21,-0.2446,-0.0577,0.187,1255.6214,0.135827,30.021,-1767.0320860231,-1777.0301869201,-1786.513102928,-1651.8026083531
CC1OC1C1=NON=C1,3.904,67.69,-0.2797,-0.0537,0.226,1167.5819,0.11202,27.736,-1474.275292181,-1482.7956093831,-1491.0925333811,-1371.6361550871
OC1CC(=O)C1C1CC1,3.2183,76.75,-0.2339,-0.0166,0.2173,1243.2049,0.157795,33.367,-1853.3302612481,-1864.5927927801,-1875.261700798,-1725.4219642331
CC1CN2C(=O)CC12C,3.8926,78.69,-0.236,0.001,0.237,1080.6373,0.170434,33.47,-1928.406693026,-1940.750422565,-1952.012326588,-1792.857218918
OC1C2NC(CC#N)C12,4.5076,71.89,-0.241,0.0311,0.2721,1207.8332,0.137068,30.518,-1663.403994745,-1673.4949669741,-1682.977882982,-1547.618544101
CC12CCC(C=C1)C=C2,0.3212,85.8,-0.2264,0.0119,0.2383,980.8726,0.185241,31.835,-2103.243878115,-2117.2586641211,-2129.113564149,-1960.3111331131
CCC(=N)OCCOC,3.1995,81.28,-0.2502,0.0401,0.2902,1730.0692,0.192062,37.841,-1999.0573038271,-2011.725455519,-2024.172724043,-1852.823861485
CN1CC2NC2(C1)C#N,3.1638,77.8,-0.2189,0.0129,0.2318,1147.9536,0.149397,30.975,-1742.145079083,-1752.992827166,-1763.068739179,-1619.453891894
CC1([NH3+])CC1(O)C([O-])=O,5.3065,69.37,-0.2457,0.0138,0.2595,1118.9323,0.146436,34.624,-1717.3233330791,-1727.7029594481,-1737.7788714611,-1594.7024268981
CCOC1(C)CN2CC12,1.694,82.26,-0.2288,0.0796,0.3084,1321.4207,0.192701,35.872,-2020.2959734411,-2033.8978585251,-2046.345754558,-1872.253422652
CCOCC1CC(=N)O1,1.6142,78.23,-0.2529,0.0252,0.2781,1638.0272,0.169676,34.199,-1871.5405724281,-1883.293188489,-1894.554465003,-1737.5027675011
CC1CC2CCOCC12,1.3641,84.78,-0.2396,0.078,0.3176,1213.7941,0.208722,33.266,-2163.2343660241,-2178.5047975391,-2191.545689577,-2007.5895437001
CC12CC(C=C1)C21CC1,0.1639,86.85,-0.2194,0.0164,0.2358,1015.5705,0.182847,33.014,-2060.991187109,-2074.683433489,-2086.538333517,-1918.4876582631
O=C1NCC11CN=CN1,3.9493,70.13,-0.2233,0.013,0.2363,1023.1729,0.126504,28.655,-1594.559354846,-1603.919906599,-1612.809199093,-1484.9799682121
CC12COC11CC(C1)O2,0.7302,74.3,-0.2417,0.0623,0.304,908.4311,0.159974,29.969,-1809.8714979441,-1822.331316648,-1833.000224666,-1679.691618349
OC1C2CC(C3CC3)C12,1.2923,82.49,-0.2436,0.0737,0.3173,1255.4982,0.183383,33.225,-2005.985630696,-2019.362867558,-2031.217767586,-1864.162321606
OCC(O)CC1CCC1,2.3315,82.43,-0.2534,0.0585,0.3119,1776.5712,0.20549,37.21,-2102.999777114,-2117.193403185,-2130.234295223,-1948.983968154
ON=C1CC2OC2C=C1,1.9093,76.13,-0.2286,-0.0449,0.1837,1118.2887,0.1251,29.075,-1596.634527109,-1606.1820765441,-1615.071996547,-1486.924618603
OC1=C(F)C(=N)N=NO1,1.3685,57.1,-0.2484,-0.0519,0.1965,1371.3002,0.058672,32.188,-1170.439199435,-1173.468812887,-1179.393752865,-1098.923881232
CNc1ccc(o1)C#C,2.6293,88.45,-0.1776,-0.0011,0.1764,1320.3101,0.123482,32.328,-1671.9343520911,-1680.6222141961,-1689.512134199,-1563.640103889
c1c(c(=O)oc(n1)F)N,3.1369,61.87,-0.2244,-0.057,0.1674,1047.8913,0.077858,26.914,-1295.767179442,-1301.940612984,-1308.4585489671,-1212.142820066
COC(C)C1OCC=C1,1.5483,80.7,-0.2278,0.0226,0.2505,1252.7233,0.180868,34.847,-1981.557332835,-1994.143280848,-2005.998180876,-1840.819614315
CCCCC1CCC1O,1.454,89.42,-0.2518,0.0751,0.327,1950.8674,0.228398,39.132,-2287.6003747341,-2303.1864432761,-2317.413327324,-2120.9986177611
CC1=COC(=N)NC1=O,3.1857,71.97,-0.246,-0.0418,0.2042,1128.1326,0.113794,29.38,-1558.8371500031,-1567.1842747211,-1575.481198719,-1455.993444975
CC1CC=CN(C)C1=O,2.719,82.59,-0.2109,-0.0009,0.2099,1186.5187,0.171562,33.784,-1962.248880905,-1974.310231394,-1985.572135417,-1827.2867552211
CCNc1c(cn[nH]1)N,2.67,80.04,-0.1862,0.0468,0.233,1434.0919,0.161489,34.182,-1771.486772414,-1782.4637873511,-1793.13206786,-1643.1065886311
C1C2(CO1)C(=O)OCO2,3.1511,60.92,-0.2649,-0.0124,0.2525,996.4963,0.112785,26.954,-1514.0003769351,-1522.577797456,-1530.874093945,-1411.402655435
CC1COC(=N1)C1CN1,2.5539,78.86,-0.242,0.0139,0.2558,1332.1538,0.160868,31.248,-1812.4549524971,-1823.982292827,-1834.650573336,-1683.969974711
CC1C=CC=CC=C1C,0.6226,94.61,-0.2038,-0.0296,0.1742,1143.4318,0.18372,34.169,-2108.62476779,-2121.8375972941,-2133.692497322,-1966.7926735741
C1COC(=O)CC(=O)N1,5.7347,66.35,-0.2573,-0.0066,0.2507,1098.0101,0.125552,29.447,-1612.3009168031,-1621.4650582391,-1630.3549782421,-1503.29821094
CC1C=C(C)C(=O)C1=O,4.8792,77.1,-0.2292,-0.0903,0.139,1184.0431,0.134404,32.288,-1770.8529883241,-1780.3108039721,-1789.7937199801,-1656.0853572781
COCC1(CN1)C(C)=O,2.6508,76.67,-0.2368,-0.0117,0.2251,1333.595,0.168228,35.997,-1862.6286896101,-1873.9671497311,-1885.229053754,-1728.8211804861
CCC(COC)OC,1.278,76.33,-0.2408,0.0879,0.3287,1366.3997,0.197318,36.466,-1951.6571564941,-1964.543053809,-1976.991577351,-1807.1468538661
N#CC1OCC=C1C#N,5.4037,70.8,-0.2914,-0.0749,0.2164,1091.9109,0.089748,27.304,-1450.8867767331,-1457.560334948,-1464.671266936,-1361.887802772
CCC1CC1OC(N)=O,2.26,76.03,-0.259,0.056,0.315,1470.2401,0.169825,36.04,-1897.3355848911,-1908.873592874,-1920.135496897,-1763.4408520161
CC1C(C#C)C11CCO1,1.498,82.74,-0.2221,0.0466,0.2687,1193.6915,0.15696,34.45,-1872.934269917,-1883.9997636231,-1894.668671641,-1745.0768011311
O=CCC1CC2CC2O1,3.6173,76.01,-0.2449,-0.0193,0.2255,1415.7865,0.158807,31.16,-1859.314187072,-1870.9061608291,-1881.575068847,-1731.3550618281
CC1NC2CNC12C#N,2.7847,77.24,-0.2399,0.0054,0.2453,1069.4799,0.148931,31.583,-1730.098161301,-1740.9252015871,-1751.0011136,-1607.353635847
CCC1C2OCC2N1C,1.8937,82.82,-0.2124,0.0751,0.2875,1231.0772,0.19371,34.488,-2021.2849276251,-2035.0832230261,-2047.531119059,-1872.983215619
C1OC11CCC11CCC1,1.6678,81.91,-0.2529,0.0767,0.3296,1090.6282,0.182672,32.517,-2012.3761823521,-2025.846918055,-2037.701818083,-1870.4537268401
OC1C2(O)C3CC3C12O,0.5117,68.16,-0.2016,0.0651,0.2668,995.2258,0.13327,33.801,-1623.5076000341,-1633.164336035,-1642.647252043,-1507.5690371941
CC(=N)OCC#CC#C,1.5708,90.39,-0.2472,-0.0249,0.2223,2069.1626,0.121162,34.508,-1646.254173775,-1654.248010926,-1663.137930929,-1539.383743494
c1c(c(n[nH]1)C=O)N,6.0143,64.1,-0.2175,-0.0423,0.1752,896.124,0.097225,25.982,-1314.979622495,-1322.049766398,-1329.161325895,-1227.064356577
CC12CC3=CCC(O1)C23,1.0156,81.51,-0.2194,-0.0078,0.2116,960.0619,0.159955,29.815,-1879.0543651941,-1891.4432753811,-1902.112183399,-1749.2271456571
CCCc1cnnn1C,4.9766,81.82,-0.2435,0.0074,0.2509,1438.0793,0.171468,33.396,-1887.009296787,-1898.8585492341,-1910.119825748,-1752.569258591
O=C1CC2C1NCC2=O,1.3371,68.51,-0.2259,-0.043,0.1829,1018.5906,0.124681,28.48,-1636.2322275361,-1645.7076134361,-1654.597533439,-1527.0086385051
CC(O)CC1COC1=N,1.5546,76.62,-0.2598,0.0308,0.2906,1440.4533,0.169971,35.11,-1876.1935516631,-1887.9147922741,-1899.176068788,-1741.7321781611
CC1(C)OC11COC1=N,2.8377,74.31,-0.2679,0.0034,0.2713,1135.888,0.145429,33.302,-1741.6625246621,-1752.04905363,-1762.124965643,-1619.462049511
O1C2C3C4C3N3C2C3C14,0.8302,66.91,-0.2253,0.0719,0.2972,711.7742,0.129268,22.125,-1654.145726959,-1665.368725424,-1674.258017918,-1542.7503292791
CC1C=C(C#N)C2CN12,3.7611,81.18,-0.2434,-0.0518,0.1915,1186.7295,0.137103,30.025,-1739.902361917,-1750.085577969,-1759.568493977,-1623.950621388
CC12CN3C1CC3(C)C2,1.5468,85.58,-0.221,0.0906,0.3116,1060.6077,0.195366,33.162,-2081.423507658,-2095.959753643,-2108.407022167,-1931.951491367
CC1C(=O)CCC11CC1,2.6751,81.95,-0.2331,-0.0147,0.2183,1164.2835,0.182558,33.97,-2055.718856491,-2068.8902704011,-2080.745170429,-1914.142785947
N#CC1CC(O1)C#N,2.312,60.02,-0.3145,-0.0429,0.2716,1047.3452,0.084044,24.612,-1284.549201049,-1290.703181812,-1297.221745304,-1204.267582116
COC1C2CC=CC1O2,1.7062,75.39,-0.2357,0.0052,0.2409,1024.2083,0.160093,30.413,-1843.8768381631,-1855.833394649,-1866.502302667,-1714.723563292
CC1(CO)CC1CC=O,2.8441,80.93,-0.2441,-0.0187,0.2254,1701.6144,0.179228,37.525,-1982.4414930161,-1994.457662857,-2006.311935376,-1842.502593453
CC1(NC1CC#N)C#C,4.2438,80.93,-0.2559,0.0165,0.2724,1456.8211,0.133983,34.445,-1714.263599195,-1723.3926001271,-1732.875516135,-1599.8806311661
c1c2c(co1)NCCC2,2.0281,77.7,-0.1863,0.0269,0.2132,1086.3061,0.151604,28.889,-1821.816131759,-1833.315234184,-1843.391146197,-1698.728358882
ON=C1C(O)CNC1=N,1.6101,71.81,-0.2362,-0.0406,0.1956,1131.3342,0.124879,31.838,-1501.854312731,-1510.727289991,-1519.616582485,-1392.330774398
OC12CC3C=CC(C1)C23,1.2395,79.1,-0.2318,0.0206,0.2524,959.8704,0.16125,29.715,-1903.0609770071,-1915.5226782381,-1926.190958747,-1773.1998719841
CC1NC1(CCO)C=O,2.5328,77.12,-0.2539,-0.0369,0.2169,1443.5721,0.168837,36.332,-1865.958252364,-1877.3249503901,-1888.586854413,-1731.853303974
CC(CCO)C(C)=NO,1.476,82.4,-0.2396,0.0187,0.2584,1747.4793,0.190656,40.433,-1976.0371361621,-1988.413496169,-2000.861392202,-1829.611048557
CNc1cn(nc1N)C,1.5661,81.95,-0.1734,0.0407,0.2141,1325.4707,0.160657,34.733,-1772.193347548,-1783.030427978,-1793.699335996,-1643.752295392
O=C1OC(C#N)C2NC12,5.8699,62.58,-0.2769,-0.0247,0.2523,1020.069,0.090512,25.996,-1395.3340324721,-1402.4694373111,-1409.580369299,-1305.3392017281
CC1(CC=O)CC1CO,2.9273,80.33,-0.2444,-0.021,0.2233,1664.8263,0.179254,37.501,-1981.1111739361,-1993.14428652,-2004.999186548,-1841.0875606581
CCCC(=O)CNC=O,3.0645,78.18,-0.2504,-0.0295,0.2209,2076.2613,0.168335,36.216,-1909.9133752871,-1920.954396142,-1932.216300165,-1777.734252018
CN(C)C(=O)NC(=O)N,6.1189,72.45,-0.2389,0.0205,0.2594,1434.8906,0.146436,36.12,-1693.680676486,-1703.068838635,-1713.1447506481,-1572.944807341
C1OC23CC4CN(C12)C34,1.4426,73.91,-0.2125,0.0628,0.2752,891.2514,0.150187,26.587,-1737.6489770981,-1749.742958055,-1759.818870068,-1613.7134395621
CC1(CO)NC1C#N,6.2426,66.28,-0.2665,0.0205,0.287,1013.0733,0.129626,30.739,-1530.707176551,-1539.5305806,-1548.420500603,-1424.000526119
C(C(CO)(C#N)O)O,1.8644,57.44,-0.286,0.0076,0.2937,947.0806,0.117496,31.178,-1423.3416416691,-1431.255157668,-1439.552081666,-1323.1654774
CC1OC1(C)COC=N,4.0497,78.12,-0.2539,0.0266,0.2805,1474.2714,0.167985,36.286,-1865.845300744,-1877.1730932121,-1888.434997235,-1731.9016221671
CC12CN3CC1C(O)C23,2.2383,77.89,-0.2202,0.0628,0.283,977.8404,0.172657,31.233,-1887.006786751,-1900.053953879,-1911.315857902,-1750.406862577
CC12CC3CC4C1N2C34,1.5783,80.62,-0.2214,0.0762,0.2976,943.2982,0.173892,28.957,-1953.144352824,-1966.6684267921,-1977.930330815,-1816.3599410041
CC1C2C3C(C2C#C)N13,1.1978,81.49,-0.2354,0.0488,0.2843,1114.8402,0.147238,31.134,-1787.6005760251,-1798.6629321861,-1808.738844199,-1665.1283894771
NC(=O)NC1CC1CO,3.524,72.65,-0.2405,0.0521,0.2926,1420.1686,0.159159,35.854,-1772.904315245,-1783.590793515,-1794.259701533,-1645.0775944
C#Cc1ccc(=O)oc1,3.7731,78.99,-0.2347,-0.0687,0.166,1215.7358,0.089041,27.906,-1503.2222823511,-1510.149981711,-1517.260913699,-1413.883198512
c1c(c(no1)C=O)CO,5.7013,65.75,-0.2687,-0.075,0.1937,1235.5441,0.099714,28.716,-1439.326178426,-1446.52747171,-1454.231399703,-1344.013208907
CC1CCCC(C)=CC1,0.2991,95.56,-0.2224,0.0298,0.2522,1454.7334,0.230104,37.759,-2359.9785178121,-2376.1544448141,-2390.381328862,-2192.149980744
OC1CC2CC(=O)NC12,2.7736,71.38,-0.2471,0.0259,0.273,1096.1098,0.149857,30.232,-1773.6134004151,-1784.7861981601,-1794.862110173,-1650.821184277
CCCN(C)C=O,3.9066,66.31,-0.2392,0.0332,0.2724,1077.4188,0.159028,29.774,-1646.399128354,-1656.907394068,-1666.984561099,-1529.5757778241
O=C1C2CC3(CCC13)O2,3.1658,72.66,-0.2265,-0.0189,0.2076,939.8749,0.137279,27.566,-1710.6937004941,-1721.5979243871,-1731.080840395,-1593.9337283731
C1CC12CCN2C=O,4.2301,71.07,-0.2271,0.0254,0.2524,964.1157,0.142148,28.164,-1646.655779535,-1656.9099041041,-1666.393447621,-1533.503984164
c1cc(ncc1CO)F,4.5735,70.62,-0.2468,-0.028,0.2188,1297.7488,0.113178,28.511,-1579.552477111,-1587.9861980711,-1596.2831220691,-1477.491903315
C1C23CC4NC4C12CO3,2.5669,73.51,-0.2171,0.0616,0.2787,907.2881,0.150196,27.82,-1750.1150708921,-1762.0051114241,-1772.080395928,-1626.34645075
CCC1C2C(C)C(=O)N12,3.8949,78.85,-0.2399,-0.0071,0.2328,1182.7615,0.170038,34.05,-1918.8873814961,-1930.8922561751,-1942.154160198,-1783.9980468561
CC#CC(=O)CO,4.7561,61.12,-0.2543,-0.0448,0.2095,1092.054,0.098324,27.439,-1298.217602087,-1304.373465377,-1311.485652383,-1216.2862619931
O=C1CC2CN2CC1=O,3.5206,68.55,-0.2344,-0.0921,0.1424,1008.1794,0.124383,28.735,-1623.2377711641,-1632.6830366321,-1641.572956635,-1513.9733940481
OC1C2C3OC2C3C1=O,1.0589,64.33,-0.2396,-0.0358,0.2038,951.6227,0.112818,26.908,-1524.7659213391,-1533.794520831,-1542.091444829,-1421.459742178
CC1C2N1C1CC2(C)C1,1.4479,86.35,-0.2232,0.0926,0.3158,1153.8819,0.195474,33.356,-2076.103486356,-2090.576353932,-2103.024249965,-1926.779562189
CCC12C3CC1N=CN23,2.0541,77.81,-0.2418,-0.0033,0.2385,1014.2808,0.160839,29.9,-1844.6875797911,-1856.80540609,-1867.474314108,-1715.2594559781
CC(C)C1(O)CC2CC12,1.1355,84.67,-0.2417,0.0691,0.3107,1203.9755,0.204342,37.812,-2148.7935014071,-2163.2117757,-2176.252667738,-1993.914867572
O=C1C2CC2CC11CO1,4.1061,72.26,-0.2388,-0.0267,0.2121,1003.3486,0.136675,28.818,-1733.3812883891,-1743.878258941,-1753.361174949,-1617.2400401421
CC1=NCC(CO1)C#N,3.1318,75.24,-0.2616,0.0087,0.2703,1309.8016,0.137013,30.754,-1713.808027661,-1723.596540552,-1733.078829051,-1598.2384401131
OC12CC(C1)(C2)C1CC1,1.4323,83.07,-0.2487,0.0814,0.3301,1287.1796,0.182839,33.483,-2001.2636254711,-2014.6835329451,-2026.538432973,-1859.3430524861
CCOC(=N)C1CCO1,2.4399,76.89,-0.2565,0.0302,0.2866,1559.0406,0.170427,33.734,-1870.052748589,-1881.798462051,-1893.060366074,-1736.0193362251
CC1CC1C(C=O)C=O,3.2225,77.81,-0.2477,-0.0525,0.1952,1327.1182,0.155768,34.737,-1861.813555419,-1872.4096723931,-1883.078580411,-1735.290170767
CNC(=O)C12CC1CC2,3.3377,81.91,-0.2388,0.0302,0.269,1311.1372,0.17138,33.708,-1932.252695687,-1944.277023145,-1955.538927168,-1797.599304431
NC(=O)C1CC2COC12,3.8429,71.45,-0.2321,0.0328,0.2649,1111.6118,0.149058,30.445,-1749.216478004,-1760.167765072,-1770.243677085,-1627.331012371
CC1(C)C(CC1=O)C#N,2.1156,76.86,-0.2573,-0.0381,0.2192,1161.1376,0.145359,34.291,-1822.1198461151,-1832.2095633261,-1842.28484783,-1700.7200724481
CCC1(CC1)C(C)CO,1.4439,88.48,-0.2613,0.0797,0.341,1493.0121,0.227253,41.147,-2281.2142156411,-2296.4971973361,-2310.724081384,-2114.5227248811
OC12CN3C1C1(CC1)C23,1.7,77.47,-0.2381,0.0714,0.3096,1035.6579,0.147306,30.299,-1724.422969905,-1735.7325646121,-1745.808476625,-1601.350257244
Cc1c(cc[nH]c1=O)O,5.1848,76.2,-0.2055,-0.0214,0.1841,1091.8891,0.125324,31.0,-1677.9427507661,-1686.950014952,-1695.839307446,-1569.224933989
CC(=N)Nc1cnco1,2.58,74.38,-0.2204,-0.0065,0.2139,1310.0425,0.125212,30.186,-1599.404979344,-1608.341335013,-1617.231255016,-1490.821449493
CN1CC(O)C1C#C,1.5295,71.54,-0.2273,0.0302,0.2575,974.5035,0.140189,31.435,-1608.365180355,-1618.1267103591,-1627.610253876,-1495.217777547
CC1=Cc2c(ocn2)C1,2.3183,77.72,-0.2028,-0.0118,0.191,1147.676,0.125983,27.71,-1698.9718323741,-1708.6568062801,-1717.546726283,-1589.2964368631
O=CC1C=CCCC1=O,2.645,74.93,-0.2473,-0.0421,0.2052,1141.0809,0.135508,30.175,-1762.7204716841,-1772.6802945321,-1782.16321054,-1647.6999545111
CC1C2COC12C,1.5474,64.28,-0.2277,0.0832,0.3109,705.2911,0.147728,26.959,-1591.467618003,-1602.093855409,-1611.577398926,-1479.665594491
C1COCC(=C1N)C=O,5.5862,79.2,-0.218,-0.0359,0.1821,1211.295,0.148441,32.361,-1765.7005119251,-1776.284078719,-1786.359363223,-1643.428500748
c1cnc(cn1)C2CC2,0.9788,83.02,-0.2426,-0.0425,0.2001,1199.4315,0.138862,27.77,-1762.919392037,-1773.4935461961,-1782.976462204,-1646.8710151221
OC1C2C=CC11OCC21,2.3088,71.58,-0.2273,-0.0129,0.2145,904.4296,0.137117,28.296,-1669.1664098921,-1680.1289921221,-1689.61190813,-1552.1315888291
CC#CC(O)C(=O)C#C,3.5761,77.63,-0.2543,-0.0745,0.1798,1412.3647,0.107918,34.678,-1576.8115177991,-1583.698429074,-1591.9953530721,-1477.705883884
CC1CNC2=C1N=NO2,4.8778,77.62,-0.2223,-0.0567,0.1656,1135.5031,0.124976,30.554,-1591.746231999,-1600.66250738,-1609.552427383,-1482.625554444
C1C2C1C1CCC21,0.243,66.22,-0.2325,0.0846,0.3171,620.5174,0.150727,23.181,-1629.417479796,-1641.065929363,-1650.550100389,-1516.763299062
CC1=CNC(=O)CC1,3.2985,72.69,-0.209,0.0008,0.2098,1012.6748,0.14369,28.741,-1690.112660312,-1700.459028704,-1709.941944712,-1576.29633291
CN1CC2(CN2)C11CC1,1.9103,83.78,-0.1993,0.0774,0.2767,1144.4654,0.182179,34.158,-1943.387842892,-1956.5473341311,-1968.402234159,-1801.263956991
OC1=C(F)C=NC(=N)O1,1.8717,64.06,-0.2249,-0.0656,0.1593,1048.6602,0.076988,26.85,-1268.8997540981,-1275.034909591,-1281.552845574,-1185.5314183941
OC1C(O)C1OCC#C,1.3755,70.79,-0.2358,0.0197,0.2555,1345.5955,0.132988,34.24,-1631.513359856,-1640.782295295,-1650.265211303,-1516.837972633
CC(CCO)NC(N)=O,3.089,76.37,-0.2428,0.057,0.2998,1674.6704,0.181379,39.178,-1914.2707977831,-1926.027178898,-1937.8820789261,-1774.2051414021
CCC(=NO)COCC,0.6572,82.65,-0.2486,0.0053,0.2539,1664.0833,0.191265,39.093,-1974.4740112431,-1987.042389004,-1999.490285037,-1828.1608752581
NC1=CC(=O)CC11CO1,4.6958,74.98,-0.2266,-0.0255,0.2011,1103.8299,0.125035,30.199,-1641.153780623,-1650.53064761,-1659.420567613,-1531.558706264
c1cc([nH]c1)C2(CC2)O,0.9953,79.35,-0.1947,0.0402,0.2349,1176.4409,0.148839,31.764,-1813.6867526641,-1824.6210969891,-1834.697009002,-1691.524555562
CC(O)C1(CO)CC1,1.5201,70.43,-0.2591,0.0669,0.326,1015.934,0.175484,34.806,-1825.30445429,-1837.244695542,-1848.507227074,-1692.773298472
CC1CCCC(C)O1,1.0967,78.85,-0.2404,0.0888,0.3293,1088.2591,0.201087,32.942,-2033.4159316131,-2047.6735636021,-2060.121459635,-1886.8015913081
C1C2OC3CC=CC12O3,1.6197,71.64,-0.2265,0.0044,0.2309,859.5218,0.137806,27.059,-1715.041710355,-1726.1555222541,-1735.637810753,-1597.9165279961
c1c([nH]c(c1O)O)C=O,4.3161,73.38,-0.1995,-0.0354,0.164,1236.4676,0.100668,30.5,-1479.2232006461,-1486.440181655,-1494.144109648,-1383.23063888
CC1C2OC3(COC3)C12,2.4818,74.7,-0.2405,0.0668,0.3073,1109.2333,0.158588,31.02,-1819.4981135131,-1831.282732533,-1841.951640551,-1690.596469751
[NH3+][C-]1C=CC2=C1ON=N2,6.6187,83.46,-0.1515,-0.0403,0.1112,1130.4514,0.101004,28.951,-1423.013454462,-1430.4337483871,-1438.1376763801,-1326.9920272821
CC1=CCCC1(C)C=O,2.5486,85.0,-0.2307,-0.0244,0.2064,1155.0838,0.181005,35.668,-2061.6174410911,-2074.2322545181,-2086.086527037,-1920.6826847451
Cc1c(ccoc1=O)F,3.4134,68.33,-0.2374,-0.0526,0.1848,1053.3086,0.09996,28.394,-1522.739067269,-1530.3407112951,-1538.0446392881,-1426.8644771951
CCCC1(CC1)C#N,4.0521,76.21,-0.2828,0.0373,0.3201,1179.1512,0.165062,32.145,-1836.701272748,-1848.0485179951,-1858.717426013,-1710.9277613511
N#CC1C2C1N1CC2C1,4.5631,77.05,-0.2466,0.0213,0.2679,1120.4863,0.139237,27.101,-1702.552398728,-1713.490508107,-1722.973424115,-1585.774228846
Cc1c(c([nH]c1O)N)O,1.7464,72.19,-0.1632,0.0477,0.2109,1202.2752,0.134273,36.638,-1653.171832991,-1661.699680301,-1671.182596309,-1538.6451654011
CC1(CC1)OC(=O)CN,1.647,75.68,-0.2443,0.0148,0.259,1442.1515,0.168996,36.467,-1885.7919293271,-1897.2132206361,-1908.4751246591,-1751.7127088061
COC1C2CC1(O)C=C2,0.9605,76.29,-0.2223,0.0137,0.2359,1073.9425,0.1587,32.613,-1831.7740720801,-1843.431934282,-1854.1008423,-1702.771399369
CC(O)CC(C)C(N)=O,3.7674,78.78,-0.2355,0.0361,0.2716,1419.1505,0.19264,39.83,-2030.2470111631,-2043.0381546191,-2055.486050652,-1882.7397255511
CCCOC(=O)NC=O,5.1624,72.43,-0.2621,-0.0165,0.2456,1929.7843,0.145798,34.065,-1742.1049185071,-1751.7283965311,-1761.8036810351,-1621.8440736751
CC(O)C1=NNN=C1N,1.4496,70.64,-0.2108,0.0048,0.2156,1158.4569,0.137636,32.852,-1595.747856892,-1605.367569862,-1614.85048587,-1479.5357001281
c1c(nc(nc1O)F)N,3.3873,64.26,-0.2394,-0.0047,0.2347,1088.1364,0.091,27.796,-1378.512398709,-1385.551167162,-1392.66209915,-1288.079566683
CC1C(O)CC1(C)C#N,4.3284,79.48,-0.2748,0.0346,0.3094,1189.1046,0.169587,36.372,-1933.3677791801,-1945.0557618141,-1956.317665837,-1798.4238512571
CCC1COC1(C)CC,1.6967,88.77,-0.2379,0.0805,0.3183,1508.9789,0.226999,40.021,-2289.500471986,-2304.880090067,-2319.106974115,-2123.046179628
CCC1OC2C3OC2C13,1.6042,74.36,-0.235,0.0693,0.3043,1178.5969,0.159508,29.804,-1820.9520518661,-1833.0981160701,-1843.766396579,-1691.641272236
CC1N2C3CC(C)=C1C23,1.378,86.62,-0.1953,-0.0298,0.1656,1005.9216,0.170472,32.278,-1907.735291548,-1920.495059554,-1931.756963577,-1771.710165618
Cc1c(=O)c(non1)N,1.909,69.8,-0.2452,-0.0835,0.1617,1052.3176,0.099757,30.24,-1379.388401273,-1386.71331383,-1394.417241823,-1282.831081407
CC1C2CC3NC3CN12,2.0474,81.42,-0.2054,0.0658,0.2711,1031.1526,0.185653,31.722,-1960.4014944091,-1974.1194686581,-1985.974368686,-1817.543422978
C1C2CCC11N=COC21,1.649,73.91,-0.2459,0.0088,0.2546,903.8106,0.151874,26.403,-1792.757444987,-1804.9041367001,-1814.979421204,-1668.764176623
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C#CCNC(=O)C1CC1,3.1172,81.18,-0.2488,0.023,0.2718,1631.4336,0.146279,34.312,-1791.865127189,-1801.866365631,-1811.942277644,-1671.569769362
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CC(C)CC1C2COC12,1.5192,85.74,-0.2321,0.0756,0.3076,1516.7753,0.204944,36.027,-2138.3712044261,-2152.8051664441,-2165.845430973,-1984.6063990661
C1C(=O)C(=O)CN1C=O,2.3813,64.26,-0.2574,-0.1147,0.1427,1208.267,0.099622,28.341,-1478.1313349861,-1485.430519674,-1493.133820158,-1383.191733322
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OCCN1CC1C1CN1,1.4758,80.97,-0.2339,0.07,0.304,1614.1846,0.18288,34.447,-1894.48104645,-1907.284112577,-1919.139012605,-1753.3159943011
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c1cn(c(=O)cn1)C=O,1.5076,69.67,-0.2544,-0.0993,0.1551,1036.2879,0.090804,25.747,-1432.058369188,-1439.2282870221,-1446.33921901,-1341.970039603
C1C2C1C1CC2C11CO1,1.8428,78.17,-0.2551,0.086,0.3411,937.4339,0.161492,28.534,-1872.3437839481,-1885.0659014141,-1895.734181923,-1742.2530106311
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CC(C=O)C(=O)OC=N,2.4119,70.11,-0.2637,-0.048,0.2158,1487.5281,0.120979,32.773,-1598.9481527921,-1606.9783854651,-1615.8676779591,-1492.1906741311
CCC1C(CO)C1OC,1.0625,83.34,-0.2352,0.0719,0.3071,1447.1172,0.203828,38.964,-2093.2037341151,-2106.8294645411,-2119.8697290701,-1939.6955799361
CC(=O)OC1(CC1)C,1.6576,68.38,-0.2602,0.0168,0.277,1021.0059,0.150956,32.177,-1730.794068782,-1741.165537534,-1751.242077056,-1611.708548307
Cc1ncnc(n1)O,2.0282,61.26,-0.2722,-0.0436,0.2286,852.0217,0.097567,24.083,-1351.357574243,-1358.6630340211,-1365.774593518,-1263.850816684
C1CC2OCCOC2C1,0.1833,78.13,-0.2292,0.0853,0.3145,1153.9455,0.186265,30.313,-1993.4329406601,-2007.368033023,-2019.222933051,-1850.6376201291
O=C1C2CC2C1C1CN1,3.7513,75.21,-0.2354,-0.0199,0.2154,1066.0552,0.148698,29.849,-1773.8700515961,-1784.973823351,-1795.049735364,-1651.475676164
CCC1(O)COC=NC1,1.6053,74.69,-0.2449,0.0178,0.2628,1179.4191,0.17092,34.373,-1885.0131906581,-1896.97853227,-1908.240436293,-1749.914895521
C#CC1C2COC1OC2,2.2721,72.75,-0.2522,0.0427,0.2949,984.4261,0.137539,28.633,-1716.7786552671,-1727.3848123851,-1736.8677283931,-1600.3832658751
C#CC1OC2CC12C#N,2.8874,73.4,-0.2669,-0.0072,0.2598,1087.133,0.099615,29.317,-1505.564145939,-1513.0810762501,-1520.785004243,-1409.872160984
OC12CC3OC1C23,0.8225,52.28,-0.22,0.0698,0.2898,564.1492,0.101879,21.728,-1259.0892783921,-1267.246267883,-1274.358454889,-1172.628578336
CC1(O)CC2CC2C=C1,1.5607,83.43,-0.2375,0.0108,0.2484,1133.397,0.183106,34.53,-2040.3222956671,-2053.597248562,-2065.45214859,-1898.185859586
CC12C3C4OC1C4C23C,1.9857,78.08,-0.2376,0.0843,0.3219,980.2712,0.158978,30.628,-1867.552752733,-1879.6417136181,-1890.309994127,-1738.1635344781
C#CCc1ccc[nH]1,1.3725,72.75,-0.1993,0.0424,0.2416,1013.363,0.119675,27.726,-1579.0347821861,-1587.7364494891,-1596.034000996,-1479.124054224
CN1CC2CC1C2=O,3.3056,68.38,-0.2115,-0.0078,0.2036,841.9541,0.14324,26.962,-1636.990885917,-1647.759567866,-1657.243111383,-1522.611682942
CC(O)(C#C)C1CO1,1.677,65.83,-0.2602,0.029,0.2892,902.6967,0.126851,32.173,-1545.8521062661,-1554.590169091,-1563.480716603,-1439.463602897
CC12CC3C1C=CC23,0.2579,75.93,-0.217,0.0093,0.2263,768.6541,0.15525,26.773,-1784.837653898,-1796.838763523,-1806.915303045,-1663.727789389
CC(C)C12CC1OC2=O,4.1393,74.75,-0.272,0.004,0.276,1165.8847,0.157912,33.272,-1865.4913856681,-1876.8154130821,-1887.4843211,-1737.1331647001
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CC12CC(CO1)CC2O,2.3178,76.78,-0.2427,0.0759,0.3187,993.9532,0.184674,32.421,-2001.1174158741,-2014.8705306271,-2026.724803146,-1858.123802499
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CCNc1cc([nH]n1)N,2.3662,80.82,-0.18,0.0491,0.2291,1606.4979,0.160859,34.91,-1776.769143176,-1787.629441439,-1798.298349457,-1648.449200257
C#CCNc1ccn[nH]1,2.7838,75.68,-0.2179,0.0212,0.2391,1262.2933,0.125739,30.634,-1608.7285080661,-1617.688709077,-1626.57862908,-1500.5196010881
OC12CCC1COCC2,1.5309,77.72,-0.2394,0.0758,0.3151,1059.1361,0.184376,32.584,-1985.2169653231,-1998.8546184201,-2010.7088909391,-1842.4291749001
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CC(=O)C(O)CC1CC1,2.7881,79.99,-0.2582,-0.0258,0.2324,1568.7827,0.180064,36.673,-1992.366802869,-2004.702374791,-2016.5572748191,-1852.0275525641
CC1CC2OC1C1CC21,1.5497,80.05,-0.2542,0.0889,0.343,1005.333,0.186001,30.26,-2040.374378914,-2054.5548272961,-2066.409099815,-1897.282874135
C1C2OC3OC12CC=C3,1.9883,71.21,-0.2393,0.0016,0.2408,853.1017,0.138169,26.805,-1717.7983573921,-1728.984332826,-1738.467248834,-1600.570891066
OCC1C2CC3(CC3)C12,1.1715,82.82,-0.239,0.0769,0.316,1174.5622,0.182781,33.771,-2003.031945833,-2016.2912110031,-2028.146111031,-1861.286447859
CC1C2COC(C)=NC12,1.6925,80.3,-0.225,0.0285,0.2535,1098.1234,0.171623,32.877,-1933.7135366391,-1945.9738074811,-1957.235711504,-1798.4520891621
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CC1CC11OC2CC12C,1.655,83.17,-0.221,0.082,0.303,1171.7079,0.180667,35.025,-2006.22784917,-2019.214775434,-2031.069047953,-1864.478586142
CCC(C)C1(C)CC1C,0.0553,96.08,-0.2539,0.0817,0.3356,1500.8924,0.250053,43.126,-2469.1136280741,-2485.9258492021,-2501.33872526,-2289.285236399
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CCC12OC(C1C)C2C,1.788,86.19,-0.2301,0.0874,0.3175,1252.8971,0.203746,37.493,-2132.303819905,-2146.5438816421,-2159.58477368,-1977.898955365
C#Cc1nc(on1)C=O,2.8279,69.17,-0.2884,-0.1072,0.1812,1263.9522,0.064439,26.042,-1240.161724425,-1245.275295266,-1251.200235244,-1163.8585125521
CC12CC3OC(C1)OC23,1.8471,72.88,-0.2535,0.0919,0.3454,910.2076,0.161888,28.387,-1866.8844556481,-1879.5651575201,-1890.2340655381,-1736.585349343
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C1C2C3C1N1C3C=CC21,1.7183,78.05,-0.2136,0.0103,0.2239,825.4721,0.152244,24.985,-1820.244849223,-1832.783734061,-1842.859646074,-1696.075878339
CC1(N)CC(=N)OC1=O,2.8794,69.9,-0.2593,-0.0162,0.2432,1078.2695,0.136121,32.297,-1673.161759695,-1682.895051794,-1692.377967802,-1557.215666747
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CCc1c(nno1)O,2.9056,60.84,-0.2385,-0.0368,0.2017,931.97,0.106397,26.974,-1353.7295582631,-1361.401483297,-1369.106038799,-1259.9257478891
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CN1CC1C1CC(=O)N1,3.6807,77.76,-0.2324,0.035,0.2674,1436.5864,0.158888,32.928,-1805.370375887,-1816.6435750721,-1827.31248309,-1677.132636647
COC(C)C(C)CC#C,1.506,88.87,-0.2525,0.0556,0.308,1685.0017,0.201573,41.216,-2141.232017957,-2154.4843805281,-2167.525272566,-1988.43169393
CC1COCC2(C)NC12,1.9842,82.04,-0.2373,0.0712,0.3085,1190.9228,0.195484,34.594,-2045.1798428361,-2059.210316567,-2071.6582126,-1896.211088763
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OC12C3C1C1OC2OC31,2.1488,61.21,-0.2549,0.0625,0.3174,787.4214,0.114669,24.873,-1532.1811951921,-1541.883111841,-1550.180035839,-1427.8697466131
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CCC(C)(C=O)C(N)=O,1.7225,75.82,-0.2481,-0.0463,0.2017,1198.4187,0.168149,38.041,-1908.6282368551,-1919.781581821,-1931.043485844,-1774.542113735
CC12OCC34CC(C13)C24,1.4126,79.28,-0.2357,0.0831,0.3188,944.2697,0.160431,28.981,-1858.8680281731,-1871.447073587,-1882.115981605,-1728.872636224
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CC12C3C4C(N13)C24O,2.6739,63.72,-0.205,0.062,0.267,748.6464,0.117635,26.679,-1445.8823924581,-1454.9618201791,-1463.259371686,-1344.6149900381
OC1C(O)C11NCC1=O,2.3717,67.77,-0.2252,-0.0239,0.2013,1103.7585,0.122826,31.615,-1545.0670925071,-1553.938814749,-1562.828734752,-1435.9533175511
CC1(C)C2OC3C2OC13,0.2803,73.09,-0.2385,0.0621,0.3007,925.8656,0.159337,30.493,-1828.8436050501,-1841.064342825,-1851.7332508431,-1698.976224937
CC1OCCC1O,2.6327,60.09,-0.2374,0.0646,0.302,710.8438,0.148667,27.0,-1565.4479573181,-1575.949947942,-1585.434118968,-1453.847991704
CCCC1OC(=O)C1N,3.1091,75.84,-0.2447,0.0049,0.2497,1535.4634,0.170506,35.119,-1892.8859185721,-1904.49609009,-1915.757994113,-1758.644800729
COC1C2CCN2C1=O,2.5567,72.52,-0.2313,-0.011,0.2203,1100.6698,0.147865,30.421,-1731.9405277251,-1742.7211323451,-1752.796416849,-1609.6741641291
C1C2CC=CC3OC1C23,2.0055,78.54,-0.2338,0.0096,0.2434,933.6227,0.162635,27.728,-1901.217983074,-1913.9551607561,-1924.624068774,-1771.2897345881
O=C1NC(C#C)C11CN1,2.3637,73.03,-0.252,0.0092,0.2612,1097.5361,0.111785,30.826,-1533.543517231,-1541.615165498,-1549.912089496,-1431.319163586
OC1CC(=O)C11CN1,4.4662,62.98,-0.2346,-0.0282,0.2064,866.5411,0.117926,27.971,-1454.7120715971,-1463.312082442,-1471.609633949,-1354.0797082851
CC#CC(CO)(CO)O,1.8161,76.54,-0.2418,0.0327,0.2745,1460.1291,0.155783,38.782,-1787.5328050531,-1797.497020464,-1808.1659284821,-1661.121117003
CC#CC1(CC(=O)C1)C,3.0522,85.82,-0.2369,-0.0205,0.2164,1552.4069,0.155727,35.916,-1908.1946281361,-1918.7625072051,-1929.431415223,-1782.0038232541
CC1CC2=NC(O)=CN12,3.2074,76.18,-0.1925,0.0315,0.224,1220.1358,0.137321,30.174,-1696.899797656,-1707.064188438,-1716.546476937,-1580.7359590851
C1CC11N=C2NC3C2C13,3.4148,80.37,-0.2126,-0.0544,0.1582,964.7327,0.136066,28.192,-1640.69130649,-1651.5905103111,-1661.073426319,-1523.734924052
C#CCC1C2COC12,1.9534,70.01,-0.2405,0.0572,0.2977,1033.3464,0.12962,27.981,-1583.4242076411,-1592.97552213,-1601.866069642,-1476.832391356
CC12C(O)C1C=CC2=O,3.3333,74.5,-0.2405,-0.0607,0.1798,986.1299,0.135455,31.418,-1746.560859916,-1756.538880525,-1766.021796533,-1630.732111151
CC(=O)CCC(F)(F)F,2.5246,58.43,-0.258,-0.0215,0.2365,1571.8329,0.117834,33.063,-1551.0786287271,-1559.1992226961,-1568.0891426991,-1444.7277758981
COC1CN=C(O1)C#C,2.1319,75.31,-0.2542,-0.0314,0.2229,1275.2778,0.123029,31.034,-1608.817614344,-1617.629095722,-1626.519015725,-1500.23596702
OC1CCC2OC2C1=O,2.1,68.16,-0.2412,-0.0413,0.1999,986.1065,0.136316,30.203,-1685.9742384571,-1696.0739958121,-1705.5569118201,-1570.0218704191
CC1C(O)CCCC1=O,4.1095,78.25,-0.2314,-0.0058,0.2256,1138.962,0.182874,34.861,-2014.2674944781,-2027.2305754,-2039.085475428,-1872.397122213
C1CC1C(=N)NC=O,1.0066,69.15,-0.2553,-0.0222,0.2331,1028.1466,0.131437,28.319,-1551.689194984,-1560.953110351,-1569.843657863,-1445.376620204
C1CC2C3OCC2C1O3,2.571,72.51,-0.2452,0.0846,0.3298,895.6001,0.164086,26.478,-1875.2629558161,-1888.2668248231,-1898.9357328411,-1744.7297886541
C(c1c([nH]c(=O)[nH]1)O)O,3.8404,65.22,-0.1954,0.027,0.2224,1219.8982,0.112556,32.216,-1491.5474774061,-1499.292193484,-1507.5891174821,-1389.1511862951
CCC1NC1C#CC=O,4.3301,87.63,-0.2622,-0.0612,0.2011,1854.6412,0.145745,33.926,-1772.2818263171,-1782.0872819511,-1792.163193964,-1652.254414833
N=COC1CNC1=O,3.6351,61.11,-0.2512,0.0071,0.2583,1002.7058,0.107175,26.646,-1367.330188329,-1374.905476977,-1382.610032479,-1273.797461843
CC1OC(=N)C2C(O)C12,3.0907,73.18,-0.2526,0.015,0.2676,1024.7259,0.14839,31.578,-1753.685597102,-1764.613666337,-1774.688950841,-1630.835022627
OC1C(C#C)C11COC1,2.2384,75.26,-0.2453,0.0277,0.273,1149.1522,0.133454,32.845,-1683.931696662,-1693.3757071121,-1702.85862312,-1569.1490054001
CC1C2(C)CCC12C,0.2303,82.84,-0.2318,0.0873,0.3192,977.3663,0.199373,34.547,-2058.867696653,-2072.7795711831,-2085.228094725,-1912.694495175
CC1(CC(C1)C=O)C#N,2.5893,77.89,-0.2626,-0.0405,0.2221,1395.7359,0.146242,33.095,-1812.6952884441,-1822.9745133731,-1833.050425386,-1691.4128589601
COC1CC2C(CO)C12,1.3643,79.29,-0.2451,0.0761,0.3211,1306.2444,0.181845,34.801,-1954.5135774621,-1967.245735072,-1979.1006351,-1813.469007041
CNC1(C)COC1=O,4.3713,63.94,-0.2346,0.0109,0.2455,898.5033,0.141518,30.264,-1607.456547323,-1617.2921233891,-1626.775666906,-1493.989742434
CN1CC(N)(C#N)C1=O,5.2018,72.13,-0.2495,-0.0078,0.2417,1141.0674,0.123895,32.64,-1590.968120839,-1599.285752634,-1608.175672637,-1482.46491214
c1[nH]c2c(n1)c(n[nH]2)O,5.1835,64.84,-0.212,0.0148,0.2268,961.1688,0.092842,26.538,-1351.210109628,-1358.403872804,-1365.514804792,-1260.361239135
O=C1C2CC3(COC13)O2,4.236,65.45,-0.2335,-0.0353,0.1981,895.9616,0.11305,25.992,-1513.1745750911,-1522.4271952961,-1530.724119294,-1409.4824778951
COCC12NC3C1OC23,1.3028,72.64,-0.2357,0.0592,0.2949,1248.1338,0.146483,30.221,-1664.3760061861,-1675.258267264,-1685.334179277,-1542.2476945701
N#CC#CC12CN(C1)C2,3.3791,87.07,-0.2629,-0.0513,0.2115,1571.27,0.114293,27.843,-1555.3456899271,-1564.000294055,-1572.297218053,-1452.9876768651
CCC1(C)CC2(O)CC12,1.1401,85.61,-0.2448,0.0815,0.3263,1311.4008,0.204014,38.273,-2148.6366241571,-2162.9444568661,-2175.985348904,-1993.8947872841
CC(C)C12C3C4C1N4C23,2.1024,80.74,-0.2089,0.0694,0.2783,1116.2273,0.169889,32.214,-1902.7873830831,-1915.3808612041,-1926.642137718,-1767.414239004
[NH3+]C1(CC1CO)C([O-])=O,4.3667,68.0,-0.2474,0.0195,0.2669,1215.8312,0.147938,33.937,-1710.6660900981,-1720.9992808011,-1731.0751928141,-1588.5051480141
CCC12C3OC1C(O)C23,0.9298,74.59,-0.2254,0.0705,0.2959,1129.7902,0.158484,32.156,-1815.8184007371,-1827.443632471,-1838.112540489,-1687.09559704
C1CC2(CN3CCC23)O1,2.853,77.91,-0.2102,0.0686,0.2788,1117.744,0.171988,30.136,-1883.7205221181,-1896.58947669,-1907.851380713,-1748.2538791981
c1cn(cn1)CCCO,4.9406,77.57,-0.2202,0.0329,0.2531,1725.065,0.160698,32.123,-1831.461572598,-1842.663235757,-1853.332143775,-1703.815574345
N=C1C=CN=C2CCN12,1.3399,80.09,-0.2112,-0.0284,0.1829,1007.31,0.128301,26.807,-1648.621137723,-1658.543310031,-1667.433230034,-1538.365296387
CC1(CC1)n2cccc2,2.0221,84.9,-0.1998,0.0458,0.2456,1176.9838,0.172053,32.658,-1992.555055569,-2005.1177857491,-2016.379689772,-1857.2459174081
CC1N2CC1(O)C2C#N,4.6991,74.21,-0.2665,0.0038,0.2703,1087.8243,0.135518,31.869,-1648.231454634,-1658.0607556101,-1667.543044109,-1532.298539375
CC(C)(C#N)C1CC1,3.9979,74.99,-0.2972,0.0435,0.3407,998.0993,0.16443,33.032,-1832.966966689,-1844.2866015401,-1854.956137067,-1706.9512368181
CC12CC3(C1)OCC3O2,1.143,75.34,-0.241,0.058,0.299,1012.8117,0.159851,30.214,-1813.08685406,-1825.437486198,-1836.106394216,-1683.0644792241
COCC1(CN1)C1CO1,2.3549,75.96,-0.241,0.0765,0.3175,1395.5724,0.169921,33.962,-1833.0290900801,-1844.8620272931,-1856.123931316,-1698.479865318
O=CC1C=C2CC3C1C23,3.001,80.0,-0.2256,-0.0546,0.171,1075.5775,0.135722,28.156,-1725.2487717491,-1735.855556376,-1745.338472384,-1609.483401393
COC(=O)N1CC1C=O,2.6544,67.39,-0.2599,-0.0478,0.212,1125.1009,0.122136,31.208,-1581.029633297,-1589.50539736,-1598.395317363,-1472.790605887
OC1C2CC3OC2C13,2.2342,62.66,-0.2376,0.0701,0.3077,735.6903,0.132838,24.378,-1555.001814995,-1565.547731249,-1574.438278761,-1446.5820649931
C(#N)c1c(c([nH]n1)N)O,5.4596,68.6,-0.2293,-0.0278,0.2015,1126.0858,0.090964,29.594,-1355.994865753,-1362.342746797,-1369.453051276,-1266.419211021
CCC1(COC1=O)OC,3.1212,71.11,-0.2604,-0.0019,0.2586,1120.7065,0.15733,34.227,-1820.6797129601,-1831.546913822,-1842.2158218401,-1692.571868083
CC#CC(C)CC(C)=O,2.6133,88.86,-0.2365,-0.0126,0.2239,1905.3742,0.178011,39.33,-2044.1526106031,-2055.5262112281,-2067.381111256,-1906.3754795451
CC#CC(=O)C(C)O,4.3638,72.43,-0.264,-0.0605,0.2034,1286.6438,0.12693,32.387,-1584.5047781391,-1592.6962806251,-1601.586828137,-1480.503319006
OC1C=C2CC3(O)C1C23,1.3385,75.91,-0.2124,-0.0342,0.1782,991.7838,0.135285,30.602,-1664.5435510891,-1674.935100129,-1684.418016137,-1548.1776546201
CC(C=O)C1OC1C#N,4.5789,70.26,-0.2657,-0.0428,0.223,1269.5176,0.121321,32.109,-1620.0744982951,-1628.430408139,-1637.320328142,-1512.665037783
Cc1c(c(n(n1)C)C)N,1.5619,84.45,-0.1979,0.0361,0.234,1257.8878,0.170213,36.602,-1898.997856232,-1910.1273558561,-1921.389259879,-1765.169639311
CC1CC2OC2C11CN1,1.8929,77.65,-0.2433,0.07,0.3133,1038.3028,0.172352,31.686,-1906.5398869031,-1919.346718084,-1930.608622107,-1770.409339461
CN(C)CCC(=O)C#N,3.8341,78.96,-0.227,-0.0856,0.1415,1788.0233,0.156492,35.772,-1816.950426973,-1827.314993126,-1837.983901144,-1690.144035762
CC1C2N(C)C(=O)C12C,3.4925,80.68,-0.227,0.0196,0.2466,1125.5218,0.169465,35.144,-1928.697229693,-1940.4234903761,-1951.685394399,-1793.8204452331
CC1OC(=O)C2CC12O,5.0312,68.27,-0.2609,0.0084,0.2693,1058.4927,0.135298,31.498,-1706.3475731601,-1716.296100846,-1725.778389345,-1590.350024474
CC(C)C1CC1C(C)=O,2.4691,87.38,-0.2398,-0.0105,0.2293,1417.1115,0.203136,38.996,-2179.2094901461,-2192.9569573181,-2205.997221847,-2025.7898147361
O=C1CC2N3CC3C2=C1,2.8645,76.21,-0.2414,-0.0533,0.1881,1041.6123,0.125689,27.046,-1647.349804489,-1657.344767841,-1666.234687844,-1537.3706946221
Cn1c(=O)c(cnn1)F,0.9324,64.69,-0.2642,-0.078,0.1862,1012.6029,0.088782,26.987,-1320.384357512,-1327.262483661,-1334.373415649,-1230.34434612
N=C1OCC11CN1,1.402,55.86,-0.2588,0.011,0.2698,647.0292,0.103161,22.242,-1241.836545946,-1249.620795091,-1256.732982097,-1155.661989994
CC1=C(CC(O)C1)C#N,3.6638,81.56,-0.2575,-0.0402,0.2173,1242.5202,0.147502,33.1,-1827.7222464671,-1838.1206981061,-1848.196610119,-1705.962910143
COC(CO)CO,1.0933,56.52,-0.2501,0.0627,0.3127,891.008,0.146813,30.075,-1495.1180036161,-1504.72893146,-1514.213102486,-1385.098733173
CC1NC11CC2(CO2)C1,1.4407,80.42,-0.2407,0.0636,0.3043,1366.2896,0.169714,33.487,-1890.640063861,-1902.9304551351,-1914.192359158,-1755.675428141
CCC1N(C)C(C)C1=O,2.4689,84.23,-0.2278,-0.0198,0.208,1365.139,0.191402,37.633,-2054.888662084,-2067.885000983,-2080.332897016,-1907.644930252
CC1OC11C2C3CC1N23,3.1356,75.1,-0.2409,0.0739,0.3148,1057.6908,0.147845,29.304,-1749.195142698,-1760.5367403641,-1770.612652377,-1626.24604931
CC1C2OC3C1(O)C23O,0.6832,67.43,-0.2167,0.0597,0.2765,1001.4826,0.134013,32.262,-1632.5983229171,-1642.507317536,-1651.989606035,-1516.4420144541
CC1CC2(CN12)C=O,3.0019,70.25,-0.2443,-0.0306,0.2137,985.9275,0.14144,28.729,-1631.580503319,-1641.857218212,-1651.340761729,-1517.8576747581
CC1(OC2C(O)C12)C=O,2.0238,68.39,-0.241,-0.0369,0.2041,1095.3832,0.13319,32.234,-1658.5477025941,-1668.262169423,-1677.744457922,-1543.055926162
CC12CCC1CC21CO1,1.6611,81.72,-0.2527,0.0743,0.327,1075.6159,0.181907,33.319,-2013.0062013881,-2026.3257074221,-2038.18060745,-1871.2161502751
NC12CC(C1)OC2=O,3.0852,60.16,-0.241,0.0126,0.2537,750.8797,0.120582,25.739,-1481.772769713,-1490.8672576501,-1499.164809157,-1380.827906919
CNc1conc1C#C,4.2142,77.39,-0.2126,-0.0321,0.1804,1197.9816,0.111911,30.979,-1531.831672679,-1539.861905352,-1548.158201841,-1429.589748782
CC1(O)CC(=NO)C1O,2.5909,72.16,-0.2487,-0.0032,0.2455,1232.3706,0.143961,36.641,-1663.0136841471,-1672.810354655,-1682.886266668,-1541.187831869
C1CC2OCCN=C2N1,1.9059,78.08,-0.2128,0.0371,0.2499,1095.3366,0.163437,29.32,-1827.1907463441,-1839.42340679,-1850.091687299,-1697.250575187
c1nc(n(n1)CCO)N,4.4595,70.15,-0.2148,0.0304,0.2451,1159.8284,0.138905,30.851,-1605.728387537,-1615.631107066,-1625.113395565,-1489.46163749
Cc1c(cn[nH]1)N(C)C,2.0131,82.23,-0.2113,0.0265,0.2378,1232.529,0.171339,34.647,-1885.06841145,-1896.8078498221,-1908.069753845,-1751.1046525851
CCC1CC1(C)C1CC1,0.1763,93.54,-0.246,0.0921,0.3381,1564.2844,0.227846,39.357,-2330.541443113,-2346.2498759101,-2360.476759958,-2163.724450553
COC1=NCC(=O)N1,3.1789,59.66,-0.246,0.0015,0.2474,996.2619,0.108058,26.284,-1397.3131958581,-1405.115642764,-1412.820198266,-1303.100249616
CC12CC1C1C(C#C)N21,1.2953,83.09,-0.2172,0.0243,0.2415,1095.1773,0.145879,32.667,-1772.8233665841,-1783.6629570501,-1793.738869063,-1650.4923695611
N#CC12CN3C(C=C1)C23,3.4099,73.65,-0.253,-0.0244,0.2286,938.6694,0.114605,26.411,-1591.542919083,-1600.774203982,-1609.07112798,-1487.972558633
CC12COC(C1)OC2=O,3.8731,66.31,-0.2675,0.0074,0.2748,926.3863,0.137621,28.503,-1718.8801829081,-1729.45245454,-1738.935370548,-1602.1986494121
Cc1nc(on1)OC,1.6151,60.33,-0.2574,0.0032,0.2606,1005.5553,0.106868,26.333,-1367.8447457091,-1375.5085131261,-1383.213068628,-1273.7867941901
OC12CN(C1)C21CCC1,1.5254,79.17,-0.2404,0.0704,0.3108,1044.924,0.171548,32.012,-1872.358844164,-1885.124259751,-1896.385536265,-1736.3613286301
CC12CN3CC4C(C13)N24,0.3743,77.53,-0.206,0.0675,0.2735,891.3158,0.161816,28.288,-1820.576801484,-1833.2838587341,-1843.952766752,-1690.0925800241
CC#CC1CC(C)C1C,0.1144,95.72,-0.2354,0.058,0.2934,1675.2915,0.20393,38.754,-2202.2309128291,-2215.9068439751,-2228.947736013,-2050.964220798
CC1N=C(C)OCC1=O,2.0359,74.41,-0.2358,-0.0277,0.2081,1207.1222,0.146101,32.801,-1775.2235885091,-1785.506578492,-1795.581862996,-1653.744121199
OC1C2OCC(=O)OC12,4.0208,61.07,-0.2491,-0.0051,0.244,983.0792,0.112718,28.107,-1504.2457495301,-1512.913531347,-1521.210455345,-1401.1981040771
COC1CC2(C)CC1O2,2.498,78.98,-0.2365,0.0877,0.3242,1240.7002,0.18202,33.648,-1972.1208524931,-1985.324896871,-1997.179796899,-1830.0189294071
CC12CCC1(N2)C=O,3.2641,70.62,-0.245,-0.0268,0.2183,915.589,0.14151,29.042,-1638.543343183,-1648.7748774281,-1658.258420945,-1524.8343198201
Cn1c(=O)ocn1,2.5479,47.92,-0.2446,-0.0053,0.2392,602.9633,0.079569,20.6,-1111.284553514,-1117.299854788,-1123.226049784,-1038.394990601
CC#CC1(O)COC1=N,2.2458,75.46,-0.2581,0.0028,0.2609,1342.1978,0.121853,33.243,-1602.0254569281,-1610.20064418,-1619.0905641831,-1495.03391741
CC1=CC(=O)C2CC12O,4.6777,75.82,-0.2347,-0.0481,0.1866,1087.188,0.134989,31.908,-1749.7097000781,-1759.607399535,-1769.089688034,-1633.968175064
C1CC23OCC4C2N4C13,0.4,73.45,-0.2245,0.0763,0.3008,885.8164,0.150359,26.896,-1756.2213609711,-1768.272671316,-1778.348583329,-1632.31406134
CC1CC2CCCC=C12,0.2033,92.68,-0.2245,0.0319,0.2564,1280.2986,0.208192,33.772,-2224.1385070371,-2239.3217148011,-2252.362606839,-2068.85324737
CC12CCC(O1)C(O)C2,1.9067,76.57,-0.2461,0.0714,0.3175,1059.321,0.184543,32.703,-2003.4128437961,-2017.0699496721,-2028.9248497001,-1860.6194057921
CCC1C(O)C1C#N,3.8099,69.36,-0.2727,0.026,0.2987,1014.8742,0.141225,31.16,-1652.6936711331,-1662.330954355,-1671.813870363,-1539.9654443371
CC1C2C(O)C1C21CO1,1.2161,76.47,-0.2531,0.0725,0.3256,1142.2956,0.158373,32.7,-1807.2221549461,-1818.896332382,-1829.5652404,-1677.991696468
Cc1cc(on1)C#N,4.5043,65.18,-0.2855,-0.0694,0.2161,994.0972,0.084169,24.343,-1297.019059897,-1303.35501827,-1309.873581762,-1216.0578487171
COC12CC1OCC2C,2.1538,77.5,-0.2246,0.0766,0.3012,1155.5018,0.181695,34.535,-1971.034634414,-1983.9606923051,-1995.815592333,-1829.3104717461
N=C1OC23CC(C2)OC13,3.1602,69.92,-0.2574,0.0062,0.2636,937.7442,0.125793,26.572,-1574.2713613671,-1584.482815324,-1593.372735327,-1463.713060693
CC1(CC2CN2C1)C#N,4.0252,78.58,-0.2452,0.0345,0.2797,1117.3942,0.160721,31.914,-1863.991639158,-1875.7003295891,-1886.369237607,-1734.8107538911
CCC1=NCC(C)O1,1.4885,72.52,-0.238,0.0319,0.2699,1073.7682,0.165705,30.644,-1799.737855103,-1811.26080287,-1821.930338397,-1673.857039667
C#Cc1ccoc1,0.4381,60.39,-0.2252,-0.0079,0.2173,710.3239,0.078918,21.562,-1233.58856765,-1239.764511228,-1245.690706224,-1161.1301034201
CC1(C)OC1(CN)C#N,5.0563,76.99,-0.2513,0.012,0.2633,1221.1103,0.156814,37.015,-1810.3214218971,-1820.765054184,-1831.433962202,-1682.4200274811
CC12C3C4C(C1C3O)N24,0.234,73.17,-0.2328,0.0648,0.2976,944.0539,0.148537,29.388,-1750.7287746941,-1762.2027767591,-1772.278061263,-1627.4364338831
CC1C2OCC2(O)C1=O,0.9153,68.83,-0.2511,-0.0378,0.2133,1057.3664,0.134053,31.748,-1672.1652754031,-1681.870329597,-1691.352618096,-1556.694206768
CNC(=O)CN1CCC1,3.8327,81.36,-0.2256,0.04,0.2656,1532.3753,0.182864,34.651,-1944.649135982,-1957.178608185,-1969.033508213,-1803.830468801
CCC1C=CCC1(C)O,1.2311,86.68,-0.2352,0.0248,0.26,1283.732,0.204759,37.992,-2175.4896167941,-2189.8005870481,-2202.841479086,-2020.8550839601
CC1C2OCC3(CO3)C12,2.0502,74.66,-0.2402,0.0731,0.3133,1027.1243,0.159045,31.173,-1837.7216023821,-1849.490533677,-1860.159441695,-1708.803015877
CC1COC1C(O)C#C,1.2825,77.59,-0.2432,0.025,0.2682,1285.0346,0.156568,35.66,-1822.4693686281,-1833.150199317,-1843.819107335,-1695.18418805
CC1CC=C(CO)C1=O,2.0414,79.01,-0.235,-0.037,0.1979,1333.0363,0.158514,33.799,-1887.1473487671,-1898.1620142441,-1908.830294753,-1759.4354620691
COCC#CCNC=O,4.6315,81.31,-0.2485,0.0217,0.2701,2405.874,0.145093,35.036,-1734.7153725231,-1743.9912105611,-1754.067122574,-1616.2002577291
CC1=CN2CC2CC1=O,3.1264,81.4,-0.226,-0.0447,0.1813,1124.5934,0.148379,30.751,-1808.668563191,-1819.5539618141,-1829.629246318,-1686.5822946781
FC1=NC(F)=NC(=N)O1,2.2051,56.3,-0.2927,-0.0773,0.2153,1113.7978,0.050254,27.341,-1092.549017301,-1096.3109337561,-1101.6428777291,-1023.885727503
c1c(=NO)cn[nH]c1F,1.5935,69.44,-0.1943,-0.0386,0.1557,1188.8522,0.089171,28.492,-1293.825666596,-1300.5833110171,-1307.6942430051,-1203.8201681991
CC1CC2NC2C1C=O,3.5809,78.82,-0.2329,-0.0167,0.2162,1141.6374,0.172045,32.241,-1924.332904598,-1936.842924022,-1948.104200536,-1788.934660159
C1NC1C12CN1C1CC21,2.1769,78.49,-0.2181,0.0666,0.2847,1087.6531,0.160478,30.208,-1788.371157077,-1800.542321641,-1811.211229659,-1658.887812472
CC1CC(C)(O)C2CN12,2.0563,81.09,-0.2277,0.0699,0.2976,1162.4966,0.193941,36.151,-2045.0373982931,-2058.9059747021,-2071.353870735,-1896.0698992381
CCC1OC(C=O)C1=O,1.5626,71.25,-0.2581,-0.0558,0.2023,1208.9959,0.13257,32.166,-1688.7371605841,-1698.036216455,-1707.519132463,-1574.352937537
CC1C2CC1(CO2)C=O,1.7014,75.62,-0.2464,-0.0327,0.2137,1070.1454,0.159135,31.375,-1851.9202485251,-1863.6414891361,-1874.3103971541,-1723.1290463471
CCCC(=N)OC(C)=O,3.199,78.01,-0.261,-0.0171,0.2439,1837.1095,0.167741,36.723,-1910.1813216301,-1921.2317551201,-1932.4936591431,-1777.1462760851
CC1NC1C(C)=O,3.8353,62.24,-0.2386,-0.0158,0.2228,803.2693,0.135276,27.773,-1498.652761813,-1507.968760427,-1516.859935448,-1394.176905876
C1CC(=O)C=C1,3.5709,52.33,-0.2366,-0.0429,0.1938,505.106,0.097695,18.812,-1236.972723687,-1244.393645121,-1250.912836122,-1159.821119646
O=C1OC2CC2C1C#C,4.089,69.73,-0.2634,0.0003,0.2637,1016.6742,0.112202,28.865,-1603.4561774481,-1612.05807082,-1620.354994818,-1500.949444753
N=C1OCCC(O1)C=O,3.6024,66.48,-0.255,-0.0467,0.2083,1102.0899,0.124289,29.121,-1585.028120645,-1594.146453924,-1603.036373927,-1476.561307468
CC1CC(N)(C=C1)C#N,3.001,81.77,-0.2652,-0.006,0.2591,1226.9481,0.159936,34.141,-1879.9316227761,-1891.1533662231,-1901.822274241,-1751.442879936
Cc1cnc(=O)[nH]c1C,6.7688,79.61,-0.2229,-0.0489,0.174,1186.6146,0.136571,31.235,-1740.8197800751,-1750.4859287111,-1759.9688447191,-1625.7898502671
CN1C(=O)CC=C1C#C,3.019,81.39,-0.2122,-0.0349,0.1774,1164.6236,0.123071,31.904,-1687.563091245,-1696.327509448,-1705.217429451,-1579.000269191
CC1(O)CCC1C(N)=O,3.3576,75.1,-0.239,0.0309,0.27,1159.1581,0.169662,36.797,-1895.6168377401,-1907.2859951041,-1918.547271618,-1760.763898622
C#CC12OC1C1CCC21,1.7394,79.77,-0.2418,0.0154,0.2572,1078.3275,0.135204,29.989,-1727.3848123851,-1737.797069222,-1747.27998523,-1611.419266658
CC1CC1N1N=CN=N1,2.8822,74.26,-0.2734,-0.024,0.2494,1117.7481,0.13765,28.581,-1625.53068905,-1635.74653557,-1645.229451578,-1509.615971552
CC1(O)C2C(=O)NC12C,3.3675,73.46,-0.2385,0.0123,0.2508,1089.793,0.145524,34.597,-1749.985176529,-1760.322132286,-1770.398044299,-1627.543110413
OC1(CCN2CC12)C#C,1.9075,76.67,-0.2341,0.0247,0.2588,1048.5771,0.147226,32.794,-1762.360909027,-1773.130218485,-1783.206130498,-1639.8830748981
CC12OC3CC(C13)C2=O,3.2396,71.98,-0.2284,-0.0267,0.2017,939.1137,0.135629,28.989,-1718.5068150531,-1728.9517023581,-1738.434618366,-1602.2695579291
CC(C)C1(CC1)NC=O,3.3299,82.45,-0.2457,0.0301,0.2758,1258.6064,0.192803,37.818,-2063.2495920001,-2076.4504988331,-2088.898394866,-1915.6375123851
CC(=O)C(=N)NC(=O)C,3.5768,73.33,-0.2422,-0.0768,0.1654,1453.9466,0.133289,34.5,-1674.54541704,-1683.338073148,-1692.820989156,-1560.616138018
CCn1cncnc1=O,4.3601,72.48,-0.2646,-0.0633,0.2013,1082.6523,0.126604,28.451,-1622.172260882,-1631.515869892,-1640.405789895,-1512.583461613
OC1=NC=CC=CC1=N,2.5525,84.12,-0.2175,-0.066,0.1515,1064.3715,0.115733,27.714,-1585.257788939,-1594.089978114,-1602.386902112,-1482.360118137
OC12CC1CC=C2C#N,4.0928,76.77,-0.2535,-0.0454,0.2081,1067.4872,0.124786,30.14,-1683.6223347251,-1692.95025601,-1701.840176013,-1574.270733858
OC1CCC(=C1)C#C,1.3638,76.57,-0.2373,-0.0283,0.209,1053.2856,0.130217,29.444,-1626.629457309,-1635.9416908691,-1644.832238381,-1520.091606798
CC[NH2+]C(C)C([O-])=O,5.1717,68.28,-0.2454,0.0228,0.2681,1198.2434,0.164747,32.881,-1749.5509403011,-1760.6164340071,-1771.285969534,-1623.8596325831
CC1N2C3C2(C)CC13O,2.2445,78.76,-0.2299,0.0683,0.2983,1082.5162,0.169724,34.285,-1891.685493855,-1904.0110256331,-1915.272929656,-1755.8548957151
C#CCC1(CCO1)C#N,4.2721,74.49,-0.2697,0.0024,0.2721,1152.0847,0.122268,32.08,-1646.9626314361,-1655.5601322451,-1664.450052248,-1539.0160232201
CC1OCC2NC1C2=O,2.0775,70.94,-0.2461,-0.0219,0.2242,960.9094,0.148982,29.877,-1741.985064288,-1753.1622545961,-1763.2375391,-1618.9625523471
CC1CC2CC1(C2)C#C,0.691,88.74,-0.2518,0.0483,0.3001,1113.5709,0.183418,33.843,-2069.658341417,-2083.1127618861,-2094.967661914,-1927.553908295
CCN1CC2(C1=O)CC2,3.5314,83.11,-0.2378,0.0357,0.2734,1354.7511,0.170688,33.692,-1935.0645635161,-1947.0079423131,-1958.269218827,-1800.691041274
C1C2C=CC3CC3C12,0.4267,76.05,-0.2213,0.0253,0.2465,798.9679,0.157115,26.29,-1807.286788373,-1819.370101677,-1829.446641199,-1686.2101818411
CCC1C(=O)C=CC1=O,1.4329,75.92,-0.2483,-0.0943,0.154,1173.582,0.135502,31.004,-1773.179164187,-1782.954499389,-1792.437415397,-1658.221397914
CC1CCCC1C1CO1,1.665,84.29,-0.2628,0.0764,0.3392,1257.1485,0.207173,34.513,-2160.9364280661,-2175.7086174351,-2188.749509473,-2006.220319062
C1OCC2CC1CC=C2,1.2593,82.2,-0.2355,0.0297,0.2652,968.8185,0.187123,29.627,-2053.653096863,-2067.9107288521,-2079.76562888,-1910.4586806081
CC1(CCN=CO1)C,2.39,71.47,-0.2432,0.0333,0.2765,888.1734,0.166018,30.575,-1794.7905741471,-1806.713872656,-1817.382780674,-1667.570026996
CC1(O)CC2(CC2)C1O,1.1637,79.01,-0.248,0.071,0.3191,1170.7122,0.180369,37.266,-1971.8918117081,-1984.5574533641,-1996.412353392,-1830.0816803071
CN1C(=O)C2CC12C,3.8764,69.47,-0.2314,0.0163,0.2477,883.9343,0.141356,29.531,-1651.490108871,-1661.559118285,-1671.042034293,-1537.900939727
OCC(O)C1CC(=N)O1,1.1949,69.72,-0.2651,0.0166,0.2817,1382.9211,0.147082,33.095,-1694.3238732111,-1704.712284706,-1714.788196719,-1572.38695184
O=C1CC(CCC#C)O1,3.7426,75.15,-0.2689,0.0073,0.2762,1665.8266,0.134266,32.208,-1735.6880114731,-1745.211715566,-1754.694631574,-1621.263000341
CN1C2C1C1CC2CO1,2.4697,78.44,-0.2214,0.0851,0.3065,1008.3197,0.17357,29.464,-1903.5485515,-1916.9176307451,-1928.179534768,-1766.73903932
CCCc1cccnc1,2.3483,88.87,-0.2471,-0.0191,0.228,1537.4378,0.173141,31.79,-2021.81517273,-2034.21475057,-2045.476654593,-1887.318031215
OCC1(CC(=O)O1)C#C,2.9121,67.94,-0.2782,-0.0022,0.276,1141.6169,0.11013,31.815,-1549.8612612671,-1557.7691296851,-1566.0660536831,-1447.898578875
CC12C3CC1C3C21CO1,1.7876,80.12,-0.2518,0.0956,0.3475,1026.9708,0.158881,30.491,-1853.280060528,-1865.4022793901,-1876.071187408,-1723.9008824171
CC1C(O)C11OCC1=O,1.3971,71.32,-0.2475,-0.0353,0.2122,1122.4078,0.133356,32.449,-1669.0942463571,-1678.6091653241,-1688.092081332,-1553.905556772
C1C2OC22CC1CC=C2,2.2489,78.14,-0.2286,0.0113,0.2399,910.0105,0.161863,28.552,-1894.0179448081,-1906.756377508,-1917.425285526,-1763.869440663
CC1C2C3C=CC2(C)N13,1.5151,83.31,-0.2097,-0.003,0.2066,1047.9054,0.171125,32.133,-1930.0827695651,-1942.9140735971,-1954.17597762,-1794.0011678251
CC1C2C3N1CC23C,1.7362,75.28,-0.2187,0.085,0.3037,915.9367,0.165872,29.211,-1785.2536923651,-1797.5378085491,-1808.207344076,-1657.8022219021
CC#CC1(C)CC1(C)O,1.3705,89.56,-0.2252,0.0557,0.2809,1482.8353,0.178239,40.102,-2020.8582215051,-2032.5060435631,-2044.360943591,-1881.5462034331
COC1COC(C)CO1,0.9072,75.43,-0.2388,0.0887,0.3275,1283.4495,0.182194,34.36,-1934.1659706281,-1947.012334876,-1958.867234904,-1792.379684569
CCC1CC2(CC12)OC,0.8721,86.55,-0.239,0.0894,0.3283,1528.7143,0.20454,36.749,-2141.5024743361,-2155.7801866131,-2168.820451142,-1987.3523784501
CC1CC(N(C)C)C1=O,2.6339,84.23,-0.2116,-0.0191,0.1925,1401.2896,0.191956,37.194,-2049.5090274271,-2062.6911089901,-2075.139005023,-1901.9007128661
CCc1nc(co1)CO,0.4419,75.3,-0.2258,0.0142,0.24,1514.7526,0.147219,32.633,-1773.24003256,-1783.3906181441,-1793.466530157,-1652.320303278
OC12C3OC1C3NC2=N,4.0524,66.31,-0.2398,0.0032,0.243,897.6916,0.113578,27.707,-1470.7267287861,-1479.842552029,-1488.139476027,-1366.619220632
C(C(=N)NC(=N)C=O)O,3.7654,71.23,-0.2636,-0.098,0.1655,1607.4063,0.123229,32.692,-1534.668013359,-1543.060318725,-1551.950238728,-1426.15852957
CC12CCC1(C)C(=N)O2,2.8494,80.11,-0.2538,0.0328,0.2866,1059.5129,0.169984,34.251,-1929.7790552091,-1941.9458272101,-1953.207731233,-1794.3249624691
CC1C2COC1(C)OC2,2.2271,76.83,-0.2427,0.0821,0.3248,997.4806,0.18365,32.733,-2000.9473609351,-2014.486495119,-2026.341395147,-1858.1664731111
CC1C=C(CO)NC1=O,3.4385,75.18,-0.218,-0.0065,0.2115,1318.7945,0.147524,33.357,-1780.0478777011,-1790.367263206,-1800.443175219,-1658.2941889581
CNC(=O)C1(C)CCO1,2.4354,76.12,-0.2315,0.0352,0.2667,1234.5133,0.16989,35.226,-1890.578567979,-1902.157364047,-1913.41926807,-1756.232028624
OCCC12NC3C1NC23,2.5765,75.73,-0.2242,0.0628,0.2869,1298.0719,0.159847,31.24,-1734.366477519,-1746.085835603,-1756.754743621,-1605.486796572
CC1(OC1C1CN1)C=O,2.0584,73.95,-0.2552,-0.0415,0.2137,1311.7437,0.145776,32.723,-1726.476179353,-1736.793682331,-1746.869594344,-1604.7369233171
CCC1CC11COC1=O,4.479,76.89,-0.268,0.0103,0.2783,1389.4855,0.158779,32.516,-1873.527265922,-1884.8393706651,-1895.507651174,-1745.4018507931
c1nn(c(=O)o1)C2CC2,2.8128,67.52,-0.2346,-0.0065,0.228,1095.9421,0.113736,27.273,-1525.162507027,-1533.8503691321,-1542.1472931301,-1422.376532827
CC1CC2C3OC(C1)C23,1.689,80.22,-0.2258,0.0806,0.3064,997.8014,0.185276,30.77,-2021.9413020391,-2035.9516954821,-2047.80659551,-1879.0236172531
N=C1N2C3CC1(C#N)C23,4.8119,71.72,-0.2775,-0.0088,0.2687,944.9378,0.102157,26.549,-1468.716817459,-1476.848079081,-1484.552007074,-1371.87900107
CC(O)C1CCOCO1,2.077,74.65,-0.2594,0.0836,0.343,1284.6565,0.183286,34.154,-1940.2553179641,-1953.3395081231,-1965.194408151,-1798.1169993561
OCC1CC(CO1)C#C,2.0572,77.94,-0.2533,0.0442,0.2975,1464.1687,0.158935,33.747,-1841.40006014,-1852.5659552861,-1863.234863304,-1713.713901311
CC1OC2(CC12O)C=O,5.3919,72.17,-0.2419,-0.0253,0.2167,1144.1581,0.132555,33.061,-1663.0983978621,-1672.5398982761,-1682.0221867751,-1547.8475848861
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OCCOC(C=O)C#C,1.9039,72.85,-0.2555,-0.0489,0.2066,1503.6414,0.131327,35.213,-1650.7992214621,-1659.444412955,-1668.927328963,-1537.651818654
CC1C2C3CC3N12,1.5022,63.14,-0.2135,0.0645,0.2781,632.9391,0.137486,24.315,-1488.3609867041,-1498.7236703301,-1507.614845351,-1382.594344754
CC(NC=O)C1CO1,2.4143,65.62,-0.2525,0.0287,0.2812,1054.3497,0.141378,29.973,-1603.346990882,-1613.141778863,-1622.624694871,-1490.605586397
CCC1(CC(=O)C1)C=O,3.4124,76.57,-0.2491,-0.0343,0.2148,1268.4138,0.155889,34.505,-1875.3137840451,-1886.1998101771,-1896.868718195,-1748.059978917
C1CC1C2(CC2)OC=O,3.9102,77.28,-0.2584,0.0011,0.2595,1262.7101,0.157657,33.152,-1852.8376666831,-1864.122788539,-1874.791696557,-1724.736724405
CCC(O)C(C)(O)C#N,4.224,75.51,-0.2757,0.0181,0.2938,1331.952,0.16735,39.472,-1883.2887959261,-1894.226277796,-1905.48755431,-1749.08721115
CCC1(CC1C)NC=O,3.257,83.15,-0.244,0.0304,0.2745,1290.1213,0.192578,37.957,-2065.8186138461,-2078.8356605421,-2091.282929066,-1918.5604493071
CC#Cc1cnn(n1)C,0.3939,86.92,-0.2273,-0.0133,0.2141,1634.432,0.124469,30.703,-1622.586416822,-1631.035197998,-1639.924490492,-1516.0586064551
CCC1CC2CC(C2)C1,0.0861,91.85,-0.2712,0.0796,0.3508,1358.9496,0.232216,34.794,-2347.2074546441,-2364.0598363481,-2378.286092887,-2178.7827840261
OC1=NC(=N)C=C(F)O1,3.9795,61.26,-0.243,-0.0222,0.2209,1061.5907,0.077895,26.345,-1279.5824673141,-1285.850027206,-1292.367963189,-1195.98822837
OC12CCC34OC(C13)C24,2.5079,70.65,-0.2266,0.0641,0.2907,901.6812,0.136301,28.265,-1666.1907622141,-1677.1000061791,-1686.582922187,-1549.2218295961
OC(C#N)C(=O)NC=N,4.117,66.34,-0.2779,-0.0482,0.2297,1297.7546,0.099959,31.171,-1418.716900339,-1425.485839922,-1433.189767915,-1323.586535939
N=C1NC(=NC=N1)C#C,3.2868,78.14,-0.2376,-0.0837,0.1539,1123.559,0.091301,27.216,-1395.865532595,-1402.839040112,-1409.9499721,-1305.855014126
CN1C2CCC3OC2C13,1.2552,77.27,-0.2085,0.0742,0.2827,968.1066,0.173583,29.368,-1897.0437932061,-1910.3990672531,-1921.660971276,-1760.245576188
CC1=CCC2CCCC12,0.2254,90.36,-0.2238,0.0362,0.26,1166.4601,0.20892,33.007,-2242.446082112,-2257.7020809201,-2270.742345449,-2087.3503301631
OCC#CC12CC1OC2,2.1127,81.43,-0.2293,0.0206,0.2499,1727.4356,0.134411,32.079,-1681.3702049241,-1690.847473351,-1700.32976185,-1567.302873922
O=CC12CC1C(=O)NC2,2.2739,70.8,-0.2512,-0.0349,0.2163,1114.9554,0.125399,29.0,-1653.9380214801,-1663.3186535211,-1672.208573524,-1544.533082348
CC1(O)C(O)CCC1O,2.7031,73.46,-0.2524,0.064,0.3164,1132.3834,0.180958,38.094,-1939.8097865741,-1952.1729688921,-1964.0278689201,-1798.1640625311
O=C1OC23COC2CC13,2.4139,64.71,-0.2709,-0.0077,0.2633,979.4269,0.113324,26.052,-1543.2134309211,-1552.3562370511,-1560.653161049,-1439.7365693121
CC(C)C1CC(O1)C#N,4.4839,79.85,-0.2757,0.003,0.2787,1452.5367,0.169764,34.775,-1927.6517996991,-1939.3862179991,-1950.648122022,-1793.5763442321
c1cn(c(n1)O)C2CC2,2.4946,74.46,-0.2009,0.0447,0.2455,1145.4649,0.13767,30.023,-1702.514748188,-1712.6816490061,-1722.164565014,-1586.888057321
c1c[nH]c2c1cc([nH]2)O,2.0646,73.81,-0.162,0.0591,0.2211,1093.3619,0.11488,29.736,-1586.9777911081,-1595.491205711,-1603.788129709,-1483.740010428
CC(O)C(=O)C#CC#N,1.7515,79.74,-0.2893,-0.1177,0.1716,1645.7556,0.098166,32.38,-1496.8085128621,-1503.337744007,-1511.041672,-1402.5428558641
CC1=C(COC1)CC#C,1.8897,84.82,-0.2261,0.0169,0.243,1347.3107,0.157242,34.383,-1897.4202986061,-1908.2981671211,-1918.967075139,-1770.2273618511
C1CC1OCCCO,2.3213,72.86,-0.2436,0.0777,0.3213,1732.9561,0.175206,33.227,-1816.018576108,-1827.8126077631,-1839.074511786,-1684.5592056621
C#CC(C=O)C#C,2.0689,59.2,-0.259,-0.0434,0.2157,787.9447,0.074399,26.011,-1191.398000035,-1196.440662359,-1202.366857355,-1120.576706786
C1OC2C3OC12CC=C3,0.71,73.0,-0.2394,-0.0087,0.2307,896.6999,0.136486,27.911,-1646.465016799,-1657.406891232,-1666.8898072401,-1529.5048693071
CCN=CNC(=O)OC,1.0035,80.3,-0.2445,0.005,0.2495,1951.5529,0.157859,35.5,-1794.639344478,-1805.0221083921,-1815.6910164101,-1667.382401805
CCN1N=CC=CC1=N,2.2254,84.46,-0.2041,-0.0521,0.1521,1134.4693,0.149894,30.793,-1765.315221399,-1776.25207576,-1786.327987773,-1642.65540966
O=C1C2C3CC1(C#N)C23,5.8608,70.8,-0.2626,-0.0216,0.241,950.7122,0.101636,26.614,-1538.6150449691,-1546.724971285,-1554.428899278,-1442.1913845201
C1C2C3C1C21C=CCC31,0.2152,85.26,-0.2283,0.0144,0.2427,958.701,0.161705,27.526,-1906.389912252,-1919.3071850171,-1929.976093035,-1776.3700474521
CC1C=C(C)C(C)C1C,0.32,94.92,-0.2216,0.0332,0.2548,1341.6328,0.228205,39.643,-2359.969105177,-2375.7986472111,-2390.025531259,-2192.3325858631
COCC1CC1OC,0.9795,73.33,-0.2428,0.0905,0.3334,1385.8177,0.174848,33.121,-1810.3622099821,-1822.1455739841,-1833.408105516,-1678.6273630851
CC(=O)C(C(=O)C)O,4.4902,62.39,-0.2473,-0.0454,0.2019,978.4067,0.12593,32.264,-1556.8178260411,-1565.116005057,-1574.006552569,-1451.506128116
CC12NC1C=CC2C=O,3.6968,77.73,-0.2326,-0.0259,0.2067,1098.5733,0.147378,31.32,-1796.381936971,-1807.197054586,-1817.272966599,-1674.280608242
N=C1OCC2(CO2)C=C1,3.5167,76.21,-0.2516,-0.0462,0.2054,1123.6944,0.125407,28.481,-1621.745554762,-1631.327617192,-1640.217537195,-1512.073296796
CC(=O)CC1=NCCO1,3.6218,73.78,-0.2445,-0.0108,0.2337,1378.3822,0.146742,31.801,-1776.016132376,-1786.2225662611,-1796.298478274,-1655.466633404
CCC(=O)NC(C)C#C,3.0421,83.6,-0.2449,0.0257,0.2706,1661.8466,0.167756,38.484,-1931.57937853,-1942.483602423,-1953.745506446,-1798.9741766501
CC12C3C4C3C1C(O)C24,1.2623,77.83,-0.2329,0.0754,0.3083,944.0594,0.159787,30.485,-1866.8229597661,-1879.1077034591,-1889.776611477,-1737.115594448
COC1C2CC3OC2C13,2.0205,74.17,-0.238,0.0818,0.3198,1082.5634,0.16082,28.879,-1826.4057325851,-1838.7287543271,-1849.397662345,-1696.893522566
Cc1c[nH]c2c1[nH]cn2,2.0206,78.02,-0.1833,0.0254,0.2087,1047.781,0.127793,28.947,-1663.090240245,-1672.6101792841,-1681.500099287,-1553.09732518
CC1(O)CC1CC#C,1.6902,74.32,-0.2501,0.0538,0.3038,1211.4342,0.150662,33.929,-1732.7625645151,-1743.068144822,-1753.144684344,-1613.643158554
C1CC1C#CC1CO1,2.2213,77.09,-0.2387,0.0249,0.2636,1441.1948,0.129785,28.361,-1594.2819958681,-1603.4743752091,-1612.364922721,-1488.895624372
CC1NCC2CC2C1=O,2.8355,78.2,-0.2096,-0.014,0.1956,1067.8888,0.173071,32.382,-1929.912714626,-1942.4955250941,-1953.757429117,-1794.181262908
CC1C2C(C=O)C2C1=O,3.4157,74.48,-0.2511,-0.0438,0.2073,1127.8553,0.134177,31.172,-1734.975788758,-1744.7473589061,-1754.2302749141,-1619.873067906
C1C(N=CO1)(CO)CO,2.9651,67.82,-0.2496,0.005,0.2546,1107.1426,0.148649,31.692,-1700.5437424191,-1711.203237802,-1721.279149815,-1578.113598974
CCC1(CC(=O)O1)C=O,2.1607,69.35,-0.2733,-0.0521,0.2212,1201.607,0.133292,32.343,-1711.9317757511,-1721.3782962371,-1730.8605847361,-1597.0022473831
CC#CC(N)C(F)(F)F,1.263,62.53,-0.2562,0.0365,0.2927,1372.1928,0.107447,33.627,-1450.6031426651,-1457.7492151571,-1466.0461391551,-1350.7595581661
O=CC#CC(=O)C1CO1,3.925,71.62,-0.282,-0.0867,0.1953,1496.2859,0.08589,29.312,-1405.4463400071,-1411.379437602,-1418.4903695901,-1318.185565976
CC1(C)OC2CCC12C,1.6386,84.86,-0.2342,0.0761,0.3103,1114.3512,0.20419,37.127,-2154.607372292,-2169.123537989,-2182.164430027,-1999.67038012
CNc1ccon1,3.2565,56.0,-0.2186,0.0037,0.2223,735.8439,0.103118,22.767,-1255.883334911,-1263.429130636,-1270.541317642,-1170.156820385
CCCCC1CNC1=O,3.4107,83.92,-0.244,0.0364,0.2804,1788.3443,0.193888,36.169,-2073.043752472,-2086.2408942511,-2098.688790284,-1926.0949498701
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CC1CC(C=O)=CCO1,2.6454,81.06,-0.251,-0.0548,0.1962,1326.1503,0.158774,32.344,-1881.0887493721,-1892.5432986581,-1903.212206676,-1752.537255632
CC1C2(C)CCC12C#C,0.9873,91.55,-0.2221,0.0408,0.2629,1183.698,0.180676,36.918,-2061.082175914,-2073.7302473181,-2085.585147346,-1919.8455877391
CCC1(C)C2OC1C=C2,1.7495,81.7,-0.2314,-0.0005,0.2308,1114.5382,0.181918,34.012,-2009.2122819741,-2022.5236303911,-2034.37790291,-1867.137341775
N=C1CCCCCO1,3.3335,72.65,-0.2501,0.0264,0.2766,963.9435,0.168217,28.893,-1787.369025204,-1799.503794246,-1810.173329773,-1660.331083172
CC1CC2(CO)CCC12,1.4051,85.56,-0.2574,0.0711,0.3285,1297.8246,0.205584,36.228,-2147.236651578,-2161.7314819691,-2174.772374007,-1992.7903714441
CCCCCOCC,0.8504,84.3,-0.2476,0.0901,0.3377,2265.0769,0.221386,37.482,-2144.023805498,-2158.5236559611,-2172.158171513,-1986.941360055
C1Cc2c(nc([nH]2)O)C1,2.04,75.06,-0.1877,0.0554,0.2432,1170.4523,0.139634,29.004,-1722.823449464,-1733.2539040621,-1742.73682007,-1606.2937731461
CC(O)C(O)C(O)CO,4.2811,71.59,-0.249,0.0386,0.2877,1425.2648,0.179905,39.647,-1877.1661906131,-1889.089489122,-1900.94438915,-1736.200058817
CNc1cnc(nn1)N,2.276,79.31,-0.1995,-0.0531,0.1464,1281.3534,0.125973,30.987,-1542.098974937,-1551.0905513981,-1559.980471401,-1432.337610693
CCc1c(nc(o1)O)O,1.1206,68.39,-0.1978,0.0313,0.229,1243.3292,0.123998,31.845,-1603.5898368651,-1612.336684816,-1621.2266048191,-1494.7433807431
CC1CCC(=O)CC1,3.0407,74.98,-0.233,-0.0098,0.2232,1070.2836,0.17825,30.646,-1919.8173498341,-1932.5971981281,-1943.85972966,-1786.526280617
CC12C3C4C(C(O)C13)N24,1.8108,73.53,-0.2273,0.0713,0.2986,975.8633,0.148561,29.757,-1765.328399088,-1776.7170599291,-1786.792971942,-1642.1295571181
CC1OC1CC(F)(F)F,3.231,58.31,-0.2737,0.0853,0.3591,1364.5174,0.119024,31.797,-1522.2935358791,-1530.87723149,-1539.767151493,-1414.6525245461
NC1=NNC=NC1=N,3.0886,66.02,-0.2062,-0.0184,0.1878,790.5929,0.099059,25.53,-1268.602942341,-1275.954210276,-1283.065769773,-1179.854344471
c1nnc2n1c(no2)O,5.8253,57.0,-0.2597,-0.034,0.2257,897.8636,0.067946,23.108,-1143.36532363,-1149.342346855,-1155.267286833,-1065.234805549
CCNc1c[nH]nn1,4.1136,67.92,-0.2014,0.0077,0.2091,1174.7414,0.13236,27.802,-1488.694193983,-1498.079218587,-1506.969766099,-1381.410235271
CNC1CC(C)OC1=O,4.4259,75.4,-0.2332,0.0123,0.2455,1183.7954,0.171585,33.749,-1900.853400345,-1912.9128683071,-1924.17477233,-1765.623955827
COC1C2OCC12C#C,2.0362,76.69,-0.2334,0.025,0.2584,1153.1925,0.133456,32.428,-1674.509021518,-1684.0910839481,-1693.573999956,-1559.46654153
C#CC1C2CCCN12,1.3758,73.28,-0.2251,0.0326,0.2577,827.6888,0.143496,27.814,-1670.5839527231,-1681.2189752551,-1690.702518772,-1556.6270633051
OCC1(CC1O)C1CC1,2.3742,78.32,-0.2486,0.0649,0.3134,1251.1108,0.182079,35.864,-1962.216250437,-1975.0688897751,-1986.923162294,-1820.6621427081
c1c2cnoc2oc1N,3.437,66.59,-0.226,-0.0092,0.2168,1044.6662,0.091107,25.867,-1379.757376565,-1387.0527961991,-1394.163728187,-1289.370352696
CC1C2CC1(C)OC=N2,2.2696,77.91,-0.2404,0.0215,0.262,1014.9831,0.171989,32.223,-1931.0729787671,-1943.8308642461,-1955.092768269,-1794.7642187691
CC1COC(CC#N)C1,5.6717,79.94,-0.2587,0.0374,0.2961,1536.6274,0.171316,33.419,-1945.245897041,-1957.220651288,-1968.482555311,-1811.012936815
N#CCCOCC1CO1,4.15,74.64,-0.2763,0.0308,0.3072,2129.3273,0.145857,32.713,-1735.490346138,-1745.434481261,-1755.510393274,-1615.166122897
OCCC1OCC2NC12,3.4442,75.32,-0.2394,0.0712,0.3106,1435.3112,0.171976,32.557,-1855.6476519851,-1867.9556135111,-1879.217517534,-1720.453347971
C1C2C3OC22CCCC132,1.8007,78.1,-0.2232,0.0767,0.2999,907.6338,0.161002,28.324,-1853.5542819611,-1866.21804109,-1876.886321599,-1723.646113763
OC1CC(C2CN2)C1=O,1.9577,73.28,-0.2427,-0.0336,0.2091,1360.6777,0.14675,32.392,-1729.3520531001,-1739.7147367261,-1749.790648739,-1607.9171389291
COC(C)(C=O)C(N)=O,1.8267,69.27,-0.243,-0.0481,0.1949,1132.3786,0.144157,36.473,-1718.2388687101,-1727.86485677,-1737.940768783,-1596.7487337471
C1CC12C(=O)OCO2,2.9075,58.0,-0.2602,0.0007,0.2609,790.2252,0.107595,24.738,-1423.656651187,-1431.900864429,-1439.605419931,-1329.247922137
OCC1CC(=O)C(=N)N1,4.8387,71.76,-0.2317,-0.0573,0.1744,1243.7586,0.136546,31.887,-1657.2493864731,-1666.8772570601,-1676.3601730681,-1542.1247028061
OCC1C2OC3C2C13O,2.0031,66.52,-0.2169,0.0565,0.2733,1000.6137,0.135401,30.594,-1630.3480756431,-1640.570197253,-1650.053113261,-1514.139683933
CC12COC11CN2CC1,0.749,78.54,-0.2187,0.0425,0.2612,942.3715,0.171856,31.15,-1831.7452066661,-1844.916620576,-1856.178524599,-1694.968324954
c1cc(nc(c1)N)C#N,6.1832,80.58,-0.2341,-0.0564,0.1776,1165.585,0.103875,28.184,-1555.641246666,-1563.4750690221,-1571.178997015,-1459.070121602
OC1C2OC3C2COC13,2.3217,65.43,-0.2312,0.0615,0.2927,887.0691,0.138956,26.526,-1665.6655371811,-1676.819509656,-1686.301798155,-1548.358377212
CN1C=NC2(CC12)C#N,6.7033,75.95,-0.2324,0.0056,0.238,1124.7666,0.125141,29.635,-1630.754701475,-1639.89437006,-1648.784290063,-1521.745720522
CC1N=COC1C1CC1,1.9446,79.03,-0.2429,0.0265,0.2693,1228.9539,0.172084,32.075,-1929.501696231,-1941.9307669941,-1953.192671017,-1794.554003254
OCC12CC(C1)(O2)C#N,3.5923,71.01,-0.2706,-0.011,0.2596,1231.7581,0.123374,30.687,-1585.4215687881,-1594.501624018,-1603.390916512,-1476.3485819171
c1nc2n(n1)CCC2=O,4.1198,69.66,-0.2668,-0.0676,0.1993,975.3165,0.104798,24.262,-1483.417470802,-1491.766478047,-1499.47040604,-1386.365673844
CC1(CCCC1)COC,0.966,88.78,-0.2513,0.0739,0.3253,1407.0184,0.228964,38.232,-2296.6434069331,-2312.38321518,-2326.610099228,-2129.6249839841
CC1CC2COC1C2=O,2.5249,74.22,-0.2284,-0.0211,0.2072,1008.4356,0.160964,30.222,-1875.7994760111,-1887.8376086671,-1898.506516685,-1746.447280787
CC12COC1(CO2)C#N,3.1376,69.36,-0.2701,-0.0156,0.2545,999.9751,0.123082,30.16,-1606.50461617,-1615.602241652,-1624.492161655,-1497.282909666
CC1CC2(O1)C1COC21,1.4724,75.81,-0.2141,0.062,0.2761,1227.1567,0.158386,31.188,-1818.7331800421,-1830.5115239721,-1841.1804319901,-1689.995316129
CC#CC1OCC1C,1.9421,76.85,-0.2418,0.03,0.2718,1216.0179,0.151999,31.429,-1737.0999067231,-1747.2969279731,-1757.373467495,-1619.656577301
CC1CC2OC12C#C,1.8458,72.19,-0.2433,0.0198,0.2631,909.2379,0.128629,29.297,-1594.813495991,-1604.221738428,-1613.11228594,-1487.9160828231
Cc1c(cc([nH]1)C#C)O,0.6338,87.35,-0.1823,0.0006,0.1829,1314.3938,0.122793,34.068,-1683.2031587131,-1691.5760113,-1700.465931303,-1575.040059892
c1[nH]c(c(n1)O)CC=O,1.7744,68.76,-0.1964,-0.0376,0.1588,1194.0026,0.113002,29.39,-1546.3534859571,-1554.583894001,-1562.88019049,-1444.3173850121
OCC1CC(O)C1C=O,3.3576,71.88,-0.2523,-0.0407,0.2116,1261.0536,0.157874,34.145,-1802.6633020611,-1813.6760850111,-1824.344993029,-1674.540396968
CCc1cncc(n1)F,1.5254,74.52,-0.2612,-0.0542,0.2069,1224.7584,0.124894,28.799,-1647.5054267211,-1656.8132677181,-1665.703187721,-1538.612534933
O=CC1C2OC3(CC3)C12,3.452,74.19,-0.2353,-0.0203,0.215,1146.7105,0.134339,30.122,-1700.276423585,-1710.4395593491,-1719.922475357,-1584.6309074481
CCC1=CC2OC2C1,2.0724,73.22,-0.2346,0.0067,0.2413,1050.5725,0.154122,28.552,-1760.2863642731,-1771.5696036021,-1781.646143124,-1640.268992933
CCC1(CC=O)CC1C,2.7496,86.44,-0.2437,-0.0199,0.2238,1418.7136,0.202889,38.721,-2167.479464409,-2181.1641806811,-2194.205072719,-2014.7029857241
C#Cc1cc(oc1O)N,3.0933,75.28,-0.1941,0.0152,0.2093,1216.3129,0.099496,32.177,-1495.6049506001,-1502.6242662741,-1510.328194267,-1399.9537537301
CC12CCC1C=CCC2,0.1844,90.26,-0.2325,0.0295,0.2621,1111.6301,0.208018,33.933,-2225.3301466281,-2240.5804978551,-2253.621389893,-2069.8051785231
CC1=COC(=N)C=N1,2.7772,70.24,-0.2258,-0.0664,0.1594,922.4919,0.108015,25.753,-1430.087363419,-1438.189132118,-1445.89368762,-1335.636591266
CC1=CCC(CC#C)C1,0.9465,90.71,-0.2282,0.0321,0.2603,1499.6143,0.181615,35.635,-2084.776915754,-2097.5272711251,-2109.382171153,-1944.0153518921
CC12CN3C(C13)C2CO,1.3212,77.6,-0.2349,0.066,0.301,1145.599,0.170958,32.862,-1879.858831732,-1892.2985701481,-1903.560474171,-1744.400973938
C#CCN1C2C3NC2C13,1.1078,78.15,-0.2229,0.0383,0.2611,1220.648,0.135378,29.521,-1633.48750317,-1643.8752871561,-1653.358203164,-1517.550822857
OC1C2C3CC2(O)C13O,1.8528,67.72,-0.2487,0.0598,0.3085,984.3,0.134485,32.362,-1634.1859206871,-1644.13005581,-1653.612971818,-1517.965606306
CC1=CC(=NO)C2CC12,1.7015,85.93,-0.2115,-0.0262,0.1853,1234.1896,0.147704,32.098,-1782.519635652,-1793.323458105,-1803.3993701181,-1660.1095724951
CC1(C)C(=N)OCC1=O,1.0352,72.9,-0.2573,-0.0392,0.2181,1054.1186,0.146223,33.248,-1778.2324941641,-1788.5048164941,-1798.5807285071,-1656.8986089421
CC12CCC1CC(=O)C2,2.8858,81.4,-0.2353,-0.0128,0.2226,1126.1673,0.182778,33.095,-2058.8444788201,-2072.2022629031,-2084.057162931,-1917.2671532581
O=C1CC23CC4C2C1N34,3.3746,72.97,-0.2436,-0.0254,0.2182,916.101,0.12594,25.605,-1622.4395797161,-1632.81606854,-1641.705988543,-1511.9496775231
N#CC12CN1CCCC2,5.1798,79.8,-0.245,0.0227,0.2677,1129.7883,0.161732,30.87,-1865.072837165,-1877.001155746,-1887.669436255,-1735.750762373
OC1C2N=CN(C=N)C12,2.774,73.46,-0.2219,-0.0221,0.1998,1043.1556,0.125693,29.198,-1568.366501677,-1577.660537476,-1586.550457479,-1458.740051868
CCC(CC(C)C)C#C,0.5381,95.14,-0.2574,0.0561,0.3135,1646.8679,0.225738,42.71,-2330.611724121,-2345.5094152901,-2359.736299338,-2164.9361704321
C1C23COCC12C1OC31,1.1192,69.67,-0.2228,0.0496,0.2724,914.4186,0.137252,27.189,-1678.9053495721,-1689.896797216,-1699.379713224,-1561.944574571
O=C1NC2CC2C=C1,4.2538,67.45,-0.2361,-0.0319,0.2042,822.6448,0.121645,25.193,-1546.514128261,-1555.8464421091,-1564.143366107,-1445.229155589
CC12COCC1C1OC21,2.5422,73.14,-0.2384,0.0744,0.3127,967.4428,0.160281,29.968,-1836.4647018551,-1848.661594288,-1859.330502306,-1706.769259208
C1C=CC=CC(=O)N1,4.0171,70.45,-0.2342,-0.0541,0.1802,860.3562,0.121509,25.891,-1551.49717723,-1560.579114987,-1568.876038985,-1450.554824472
CC1COC(=N1)C1CC1,0.8146,81.6,-0.2324,0.0269,0.2592,1344.3779,0.171923,32.244,-1936.5185018691,-1948.802618053,-1960.063894567,-1801.966139562
CC(O)CC#CC#C,1.3787,82.78,-0.2418,-0.0137,0.2281,1541.9076,0.127363,33.221,-1606.34146383,-1614.757614538,-1623.64816205,-1500.998390455
OC1C=CN2C=CC=C12,2.0972,78.49,-0.2066,-0.0201,0.1865,1017.1051,0.126817,28.103,-1696.084663465,-1705.8725488471,-1714.76246885,-1586.2850211721
O=C1C=CCOC1C#C,3.3901,74.78,-0.239,-0.0625,0.1765,1106.4913,0.111298,29.836,-1595.9656025151,-1604.2857443461,-1612.582668344,-1493.7676042481
CN1CC1CCC#N,3.2299,73.11,-0.2382,0.0334,0.2715,1309.2903,0.153335,30.888,-1705.002821373,-1715.5600327891,-1725.636572311,-1585.783641481
C1C2OC2C2=NOC=C12,3.753,66.38,-0.2613,-0.0188,0.2425,938.7596,0.103388,24.081,-1481.5933021391,-1490.267359046,-1497.971287039,-1384.255988586
CC(O)C1(C)NC1(C)C,1.9807,85.68,-0.2312,0.0688,0.3,1317.6098,0.214093,42.352,-2167.685287361,-2181.84251791,-2195.476405953,-2007.379328185
CC#CC1CCC2CN12,1.5503,87.61,-0.2272,0.052,0.2792,1461.7029,0.17167,32.966,-1953.340763141,-1965.4924749261,-1976.754378949,-1819.4535603741
CCC1=CCOCCC1,1.5062,88.57,-0.2318,0.0146,0.2464,1441.5473,0.207004,35.297,-2169.134833151,-2183.7689705401,-2196.809862578,-2014.6151344641
Cc1ncc(nn1)NC,3.5635,82.19,-0.2204,-0.0554,0.165,1328.6979,0.136155,31.507,-1654.980313929,-1664.520333256,-1674.003249264,-1539.554425942
CN1CC11COCC1=O,2.9404,73.75,-0.2325,-0.032,0.2005,1105.5016,0.146909,31.25,-1737.348400287,-1748.0869618041,-1758.162873817,-1615.016148246
OCC12CC1CC2C#N,4.5199,75.99,-0.2693,0.028,0.2973,1137.1654,0.148007,32.018,-1789.5797394111,-1800.1789939301,-1810.254278434,-1667.810990452
CC(C)(C#CCC#N)O,2.7041,81.16,-0.2721,0.0146,0.2867,1775.9085,0.144117,37.309,-1793.472177738,-1802.8201793111,-1812.895463815,-1673.943635909
CC(=O)CC(=O)COC,2.0184,74.83,-0.2507,-0.0425,0.2082,1599.7546,0.154571,36.046,-1824.3305603221,-1834.502481212,-1845.17138923,-1698.2345092991
N=COCC#CCC#N,2.3467,76.02,-0.2752,-0.0007,0.2745,1887.5538,0.110837,31.964,-1544.743925372,-1551.981614178,-1560.278538176,-1445.265551111
O=C1CC2C(C3CN3)N12,3.0815,71.21,-0.2512,-0.018,0.2333,1048.7884,0.136671,29.166,-1652.8172904061,-1663.0758075381,-1672.558723546,-1537.0092494381
CN=c1[nH]c(=O)nno1,2.1734,68.02,-0.2683,-0.1087,0.1595,1172.1871,0.087176,28.899,-1274.975923745,-1281.201440534,-1288.3123725221,-1186.08613635
COC1C2C1C(=O)C2C,2.9782,76.81,-0.2341,-0.0073,0.2268,1207.496,0.157511,33.256,-1849.9787356791,-1861.153415951,-1871.82169646,-1721.8934811261
CC(CN1CC1C)C=O,2.0249,83.63,-0.2257,-0.0191,0.2066,1567.7357,0.191331,37.35,-2040.3975967471,-2053.4008382451,-2065.848734278,-1893.5824535621
CCCNC(=N)C=O,3.9088,72.7,-0.2363,-0.0666,0.1698,1563.3536,0.152338,32.599,-1674.999106047,-1685.019169759,-1695.095081772,-1556.487128798
Cc1nc(cn1C)O,3.1533,68.17,-0.1893,0.033,0.2223,969.0307,0.130822,29.454,-1569.4156967251,-1578.453708852,-1587.344256364,-1463.044763608
CC1(CN1CC#C)C#N,4.7867,79.54,-0.258,0.0126,0.2705,1276.9243,0.133408,34.364,-1704.5359546771,-1713.7402566891,-1723.223172697,-1589.7105928031
O=C1CC2C1CCC2=O,1.5708,71.95,-0.2467,-0.0367,0.21,1059.145,0.136128,29.079,-1762.6238352981,-1772.9407107671,-1782.423626775,-1647.0711904931
CC1CN=C(N1)C=O,2.731,67.85,-0.2318,-0.0673,0.1646,985.11,0.131321,27.757,-1556.692324241,-1566.151394907,-1575.041942419,-1449.425935781
CCC12CC(C)(O1)C2O,1.6127,79.39,-0.2442,0.085,0.3292,1231.6136,0.18037,36.09,-1958.983951578,-1971.7330519311,-1983.587951959,-1817.3752505661
N=C1OC=CC(=N1)C#N,5.7843,73.59,-0.2595,-0.1108,0.1487,1115.2227,0.078612,25.904,-1345.5129554171,-1351.707724265,-1358.225032739,-1262.345422593
CC#CC1CC(CO)O1,2.8304,81.01,-0.2461,0.0225,0.2686,1597.5663,0.157606,34.631,-1832.3589104681,-1843.0027181261,-1853.6716261441,-1706.1448877531
C(CN(C=O)C=O)C#N,1.6694,68.92,-0.2694,-0.054,0.2153,1565.5386,0.110845,31.109,-1542.973722483,-1550.4492372,-1558.746161198,-1441.929713267
CC1C2(C)CCOC12C,1.3623,85.44,-0.2255,0.0812,0.3067,1125.9155,0.204765,37.185,-2167.0540133071,-2181.3812987951,-2194.422190833,-2012.2626032231
CC12CC(C1)C(O)C2=O,2.2265,75.03,-0.2334,-0.0151,0.2183,1034.9653,0.159507,32.291,-1869.0769720941,-1880.7724848361,-1891.441392854,-1739.9575827091
COC(CO)CC1CC1,1.8438,82.34,-0.2465,0.077,0.3235,1610.9223,0.204288,38.195,-2094.001298054,-2107.785160748,-2120.826052786,-1940.7090069711
CC1CCC(C=O)C=C1,3.0637,85.92,-0.2366,-0.0269,0.2097,1368.5381,0.182822,33.888,-2058.6769339171,-2071.6877055231,-2083.542605551,-1917.5401196731
CC(O)C1=NOC=N1,2.0648,58.1,-0.2778,-0.0317,0.2461,918.8311,0.107157,26.313,-1362.794553277,-1370.572527332,-1378.277082834,-1268.7353467401
CC1=CCN2CC12C#N,4.7798,78.98,-0.2427,-0.007,0.2357,1061.9763,0.136467,30.553,-1740.196036129,-1750.2650455431,-1759.747961551,-1624.282573649
O=CC1=CNCC2OC12,6.5131,76.23,-0.2153,-0.0284,0.1869,1116.6892,0.125864,28.6,-1630.9944099131,-1640.439675381,-1649.329595384,-1521.4884418321
CC1(CO)C2C3CC2C13,1.2979,82.83,-0.2618,0.0736,0.3353,1162.4024,0.182277,33.327,-1986.7349095941,-2000.121559091,-2011.976459119,-1844.616043765
CC1(C#N)C2CN=CN12,3.0639,74.26,-0.2629,-0.0311,0.2318,1056.5057,0.125244,29.218,-1624.5643251901,-1633.9242494341,-1642.814169437,-1514.823668743
O=CC1CO1,2.3951,36.8,-0.2636,-0.0418,0.2217,402.0419,0.066465,15.818,-872.08690784,-877.047366485,-881.788824489,-816.635192528
CC12CC1(OC2=O)C#C,4.2039,73.76,-0.2576,-0.0139,0.2437,1075.9308,0.11003,31.225,-1591.6169651451,-1599.671670669,-1607.968594667,-1489.558273876
CC1C=CC2=NC=NN12,3.7498,76.05,-0.2344,-0.0383,0.196,983.4862,0.127909,26.545,-1652.563149261,-1662.4658687901,-1671.355788793,-1542.3568811361
OCC#CC1C2CCN12,1.3578,81.67,-0.2299,0.0176,0.2476,1522.7245,0.147498,32.139,-1745.5279801021,-1755.9446295021,-1766.020541515,-1624.7400277101
c1(c(c([nH]c1O)O)N)N,2.2671,67.77,-0.1553,0.0572,0.2126,1169.0877,0.125021,35.03,-1533.547909794,-1541.886876895,-1550.776796898,-1424.091514924
N=COC1=CN=CN=C1,2.1518,73.79,-0.2581,-0.0549,0.2032,1261.4673,0.10293,26.239,-1477.033194236,-1484.915334785,-1492.619262778,-1380.694247502
C(C=O)C#CC#N,3.1893,61.99,-0.2805,-0.0635,0.217,1170.3131,0.064939,23.063,-1120.7191513291,-1125.131794617,-1130.464993608,-1056.383791104
CNC(=O)C1CCC1O,4.2747,76.98,-0.2452,0.0193,0.2645,1316.4637,0.17129,34.516,-1891.219254668,-1903.039641701,-1914.300918215,-1756.889030547
O=C1OCC=C2CCC12,4.2204,74.8,-0.2463,-0.0061,0.2402,1046.0303,0.137355,28.479,-1751.5119059261,-1761.973108465,-1771.456024473,-1635.533810019
C#CC1COCC11CN1,1.7687,77.02,-0.2432,0.0397,0.2829,1088.4227,0.147881,31.593,-1759.6375199671,-1770.4118494971,-1780.48776151,-1637.838650576
C[NH2+]CC(C)C([O-])=O,15.2714,72.95,-0.1663,-0.0183,0.1479,1299.7867,0.16451,33.398,-1702.6716254381,-1713.4955281791,-1724.1650637061,-1577.5613910541
CC1OC2=NCC(C)C12,3.8307,78.83,-0.2441,0.0249,0.269,1086.5068,0.171897,32.236,-1917.289743582,-1929.882594194,-1941.144498217,-1781.486755838
COCCC1(C)CCO1,1.0897,82.95,-0.2424,0.0771,0.3195,1677.6704,0.203678,37.474,-2097.7807847611,-2111.625515828,-2124.666407866,-1944.401269927
OC1C2OCC11COC21,1.5242,67.05,-0.2532,0.0506,0.3038,907.4014,0.137736,27.728,-1627.6485319251,-1638.584131268,-1648.067047276,-1510.4769139
COC1C(O)CC1=NO,2.0146,73.06,-0.2556,-0.0115,0.2441,1286.6349,0.145188,34.582,-1653.2860396291,-1663.298573233,-1673.374485246,-1531.6540876321
c1[nH]c2c(n1)NCCC2,3.5191,78.06,-0.1761,0.0393,0.2154,1062.3401,0.15286,28.738,-1784.608613113,-1796.1271683171,-1806.202452821,-1661.054601049
CC1C2CC2C=C1C,0.2879,80.36,-0.2154,0.0285,0.2439,940.8277,0.17776,30.866,-1945.958747265,-1958.8289568551,-1970.091488387,-1812.5170758881
c1cncnc1O,1.3708,53.65,-0.2607,-0.0323,0.2284,601.9424,0.082009,19.055,-1180.5326817,-1187.139723961,-1193.065918957,-1107.05765289
[NH3+]C1(CC1O)C([O-])=O,5.3972,57.41,-0.2495,0.0182,0.2677,912.508,0.118593,29.628,-1433.8430047841,-1442.171304232,-1450.4682282301,-1333.1478905721
C#CC1NC=NC11CC1,2.2168,79.57,-0.2168,0.0169,0.2337,1056.0726,0.136405,31.176,-1714.190808151,-1724.269857709,-1733.752146208,-1598.415397651
CCC1(CC2NC12)C#C,1.4462,84.73,-0.2328,0.052,0.2848,1169.9652,0.169829,35.016,-1928.7643731561,-1940.8803169281,-1952.142220951,-1793.6949434331
OC1CC2C3CN3CC12,2.9407,76.86,-0.2177,0.0601,0.2778,981.933,0.173668,30.444,-1902.3349490941,-1915.4655749191,-1926.727478942,-1765.8598992111
CC12CC1C1(O)CC21O,1.4445,75.3,-0.2019,0.0611,0.263,1055.6359,0.156677,35.217,-1811.5124339791,-1822.7755930201,-1833.444501038,-1682.5976125281
CC12NC3=NCC1(N)C23,3.6459,78.64,-0.22,-0.0436,0.1764,966.3986,0.14719,32.065,-1665.468499355,-1676.4718696701,-1686.547781683,-1542.089562302
CC(C)(CC=O)C(=O)N,3.1649,75.81,-0.2462,-0.0285,0.2177,1316.6645,0.167592,38.415,-1905.8019363191,-1916.8078166701,-1928.0697206931,-1772.4569013281
Cc1cncc(n1)C#N,4.3541,78.9,-0.2723,-0.0835,0.1888,1178.7262,0.102277,27.489,-1545.346961521,-1552.944840493,-1560.648140977,-1449.626738661
CC1OCC(O)C1C,1.7223,70.44,-0.2386,0.0652,0.3038,914.1215,0.176765,32.551,-1842.471218003,-1854.80365238,-1866.066183912,-1709.304395568
Cc1nc(=O)nnn1C,7.6055,71.7,-0.2401,-0.0713,0.1688,1092.9951,0.111796,29.643,-1465.658338593,-1473.783325125,-1482.080249123,-1362.81777111
CC(O)C1CCCOC1,0.4773,81.54,-0.2412,0.0677,0.3089,1383.1439,0.206681,36.248,-2119.2064520571,-2133.740188006,-2146.781080044,-1964.324680677
O=CN1CC2CC2C1=O,6.2508,70.62,-0.247,-0.0284,0.2187,1066.5865,0.125491,28.234,-1655.472280985,-1664.9231940341,-1673.812486528,-1546.08804965
C1CC2OC3CC2C1O3,2.2076,72.57,-0.2461,0.0822,0.3283,867.7024,0.164149,26.354,-1881.8787832031,-1894.910890115,-1905.579798133,-1751.406484414
CC12C3OC1C3OC2=O,2.2243,63.84,-0.2546,-0.0126,0.2419,908.6224,0.112397,27.004,-1541.8573839721,-1550.8746883021,-1559.1716123,-1438.370482219
NC(=O)C1(CC1O)C#N,1.8043,68.14,-0.2618,-0.0064,0.2554,1073.9817,0.112135,32.117,-1537.5727525201,-1545.5132514061,-1553.810175404,-1434.9700109481
OCC1NC(=O)C11CN1,5.308,69.67,-0.2402,0.0194,0.2597,1155.5648,0.135768,32.212,-1624.504084326,-1634.0673214861,-1643.550237494,-1508.972147318
C1CC(C1)N=C(C=O)N,2.6612,82.8,-0.2415,-0.0613,0.1803,1563.103,0.158917,33.743,-1818.422563087,-1829.554572747,-1840.223480765,-1690.241927166
CC1=CC2(CN2)C(=O)N1,4.7775,77.82,-0.2081,-0.012,0.1961,1150.6498,0.136454,31.475,-1705.0731023811,-1714.9695468201,-1724.452462828,-1589.109439181
N#CC12CN1CCOC2,4.1079,73.15,-0.2504,0.0131,0.2635,1071.9202,0.137924,29.133,-1676.213335962,-1686.546526665,-1696.029442673,-1559.892620141
CC12CC1NC(CO)=N2,3.6712,76.94,-0.2252,0.0231,0.2483,1234.8162,0.159191,33.651,-1814.825681499,-1826.1653966381,-1836.834304656,-1685.875092035
c1(c(=O)[nH]nc(n1)F)N,2.3811,61.04,-0.2344,-0.0573,0.177,1035.5682,0.079327,26.78,-1242.862523161,-1249.089922477,-1255.60785846,-1158.794514922
CC1C2COC(C)C12O,1.3554,77.95,-0.246,0.0716,0.3176,1076.063,0.181919,35.459,-1983.4003267681,-1996.329522204,-2008.1844222321,-1841.231260219
CC1(CO1)C(=O)C#C,2.2706,64.87,-0.2647,-0.0669,0.1979,903.3007,0.103637,29.418,-1434.1360514871,-1441.39444809,-1449.099003592,-1341.107842237
C1CC2=CC3OCC3C12,2.1303,80.73,-0.2339,0.0121,0.246,1024.5157,0.16201,28.165,-1887.890319423,-1900.4480295311,-1911.116937549,-1758.2551176401
Cn1cnc(c1O)C#C,3.803,78.57,-0.1982,0.0194,0.2176,1162.4764,0.112068,31.658,-1567.632316147,-1575.466138503,-1583.763062501,-1465.667751228
Cc1cnc(o1)N=CN,2.3813,83.89,-0.192,-0.0114,0.1805,1480.4663,0.124668,31.33,-1612.6542043701,-1621.274923012,-1630.164843015,-1504.027376398
C#CC12OC3C4C3C1C24,1.7131,74.17,-0.2342,0.0319,0.2661,933.8381,0.112685,26.939,-1601.017677474,-1610.309830746,-1618.606754744,-1497.680122863
CC1NCCOC1=O,4.4584,64.97,-0.24,0.012,0.252,908.9233,0.143808,28.035,-1620.304166589,-1630.703873246,-1640.187416763,-1506.338492045
CC1NC(=O)C1OC=N,3.6555,72.09,-0.249,0.0101,0.2591,1250.949,0.134994,32.344,-1647.998648795,-1657.320922499,-1666.8038385071,-1533.138773926
C#CC(CC=O)CC=O,2.7375,75.93,-0.2495,-0.0401,0.2095,1615.8198,0.131022,34.642,-1723.377539911,-1732.0484592731,-1741.531375281,-1610.5934648141
C1C2OC3OCCC2C13,2.2343,73.41,-0.2461,0.0858,0.3319,901.1401,0.163751,26.883,-1856.5474998911,-1869.5143458671,-1880.182626376,-1726.020607819
O=CN1C2CC2NC1=O,6.6507,67.48,-0.2508,-0.0125,0.2383,1034.4644,0.113798,28.054,-1542.5143858951,-1551.135104537,-1559.432028535,-1439.3889293261
CC#CCC1CC2CC12,0.3639,91.2,-0.2352,0.0652,0.3004,1734.6288,0.181882,34.697,-2058.1278635421,-2070.7803275091,-2082.635227537,-1918.9187569461
OC(C1CN1)C1CCC1,1.6806,81.94,-0.2393,0.049,0.2883,1391.9032,0.194925,34.896,-2023.10784127,-2036.846523316,-2049.294419349,-1875.161299358
CCCC1C2CC2C1C,0.2922,92.55,-0.2483,0.0864,0.3347,1546.7355,0.228941,37.872,-2329.116997683,-2345.1090645481,-2359.335948596,-2161.9555026821
OC1CC2NC2C11CC1,3.172,78.43,-0.2425,0.07,0.3125,1021.4761,0.173301,31.507,-1910.08719528,-1923.0872992331,-1934.349203256,-1773.702506693
CC1C(C=O)C1(C)C#C,3.1475,85.49,-0.2429,-0.0287,0.2142,1300.3869,0.155506,36.942,-1893.376003101,-1903.9238018821,-1914.5927099,-1765.9421028901
CC1C2CC2C1C(C)=O,2.6033,82.45,-0.2298,-0.0109,0.2189,1173.7214,0.181365,34.833,-2034.5943935151,-2047.4457778351,-2059.300677863,-1893.5215851891
CC12CC3CC1(C)C23,0.3335,78.98,-0.2333,0.0936,0.3269,868.9893,0.177319,30.417,-1916.590071047,-1929.5977051081,-1940.859609131,-1782.8942585251
O=C1OC2C3CN3CC12,2.9248,66.54,-0.2462,-0.0003,0.2458,933.646,0.126877,26.055,-1625.2006193161,-1635.2828064191,-1644.172726422,-1515.01380397
Cn1cc(cc1O)C#N,6.3157,76.66,-0.2102,-0.0009,0.2092,1272.7616,0.113118,30.931,-1597.838089371,-1605.6926195241,-1613.989543522,-1496.55876428
CC(O)C1=COC(=N)N1,3.7958,72.31,-0.1951,0.0177,0.2128,1313.1389,0.135763,32.969,-1653.2490165981,-1662.82982401,-1672.3127400181,-1537.639895983
CCC(O)C(N)C#N,3.9344,68.88,-0.2699,0.0273,0.2972,1184.1433,0.152681,34.138,-1668.7252710651,-1678.685721422,-1688.762260944,-1549.550016803
N#CC1CC1CN1CC1,3.4158,80.89,-0.2427,0.03,0.2727,1443.6129,0.159574,32.362,-1845.0076093811,-1856.3617572271,-1867.030665245,-1717.0371889751
OC1C(O)C1(C#N)C#N,4.4027,65.08,-0.2819,-0.0186,0.2634,1054.0666,0.087525,31.094,-1382.9457497941,-1389.029449549,-1396.139754028,-1293.89845764
CC1(N)COC1(C)C#N,4.2909,75.37,-0.2512,0.0135,0.2647,1076.6868,0.157528,36.168,-1810.893710105,-1821.755263386,-1832.424171404,-1682.172161426
c1cc2n(c1)CCC=C2,1.7394,88.88,-0.1848,-0.0074,0.1774,1051.9556,0.15203,28.033,-1890.357684811,-1902.0601001521,-1912.136012165,-1767.205906016
O=C1CC2NC1CC=C2,1.9346,75.27,-0.2193,-0.0173,0.202,940.1334,0.151162,28.236,-1818.920805233,-1830.6081603581,-1840.684072371,-1695.583911283
OC1CC2CC(O)CC12,3.2174,76.65,-0.2372,0.0576,0.2948,1016.5937,0.185123,32.441,-1990.2307622331,-2003.987014531,-2015.84128705,-1847.293624668
C1CN=C(C(=O)C=C1)N,1.9127,79.12,-0.2286,-0.0741,0.1545,1102.6306,0.138049,30.75,-1710.85936287,-1720.97480795,-1730.457096449,-1594.77019787
C1NC11C2COCC1N2,1.5991,74.73,-0.2295,0.0692,0.2987,972.9261,0.162525,29.18,-1771.7948793331,-1784.151786561,-1794.820694579,-1641.628804936
C#CC1CCCC1C#N,4.0116,80.79,-0.2698,0.0266,0.2964,1148.2845,0.148321,32.303,-1851.1126444421,-1861.5939272691,-1871.669211773,-1729.9864646991
CC12CC3CN3CC1O2,1.74,78.11,-0.2188,0.0891,0.3079,1052.948,0.172258,31.449,-1907.954292189,-1920.832659396,-1932.094563419,-1771.6373745741
CN1CC2CC1(C2)C#N,4.3218,80.01,-0.225,0.024,0.2489,1043.052,0.161269,30.925,-1856.6479013311,-1868.641480848,-1879.310388866,-1727.090510664
COC1C(O)CC1C#C,1.0881,78.08,-0.2452,0.0488,0.294,1247.5729,0.157052,35.356,-1822.7542577141,-1833.6421663731,-1844.311074391,-1694.950754702
CN1C(=N)C2NC2C1=O,1.1932,71.97,-0.2525,-0.0226,0.2299,1012.7943,0.126292,29.073,-1591.698541315,-1601.069133212,-1609.959053215,-1481.794105019
CC1CC(=O)CNC1=O,0.9383,72.59,-0.2497,-0.0301,0.2196,1199.4028,0.148011,32.049,-1793.5976795381,-1804.161166044,-1814.2370780571,-1671.722881558
CN1CC2CC(=NO)C12,1.3162,81.46,-0.2118,0.0066,0.2184,1291.2771,0.158405,32.778,-1757.85351188,-1769.2873533691,-1779.956261387,-1628.984498586
CC(CC#N)C1CCO1,4.8409,79.63,-0.2597,0.0379,0.2975,1497.2807,0.17034,34.071,-1929.282068081,-1941.0541369211,-1952.316040944,-1795.22167283
C1CC23OC12CC=C3,2.0441,68.31,-0.2288,0.0026,0.2314,740.2982,0.131793,25.019,-1609.601373085,-1620.011747395,-1628.902294907,-1501.493495056
OCC1(CN2CC2)CO1,2.6115,75.16,-0.2444,0.0739,0.3183,1390.3849,0.169968,33.991,-1835.456294892,-1847.488779967,-1858.75068399,-1700.622808553
CC12OC3C1C1(CC1)C23,1.7304,79.78,-0.2266,0.0944,0.321,1071.7271,0.158045,31.162,-1845.9551479711,-1858.02277355,-1868.691681568,-1716.631818161
CC1(COCCOC1)C,1.6016,81.72,-0.2446,0.0746,0.3193,1185.9393,0.205983,36.198,-2110.2813915501,-2124.881643453,-2137.922535491,-1954.9904843021
CCCC1C(C)C1CO,1.2548,89.97,-0.2524,0.0749,0.3272,1759.5063,0.227179,40.863,-2281.6722972111,-2296.7306306841,-2310.957514732,-2115.7802529171
C1CC11N=COC2CC12,1.8787,77.29,-0.2284,0.0272,0.2557,1017.6372,0.149444,29.16,-1790.428131579,-1801.8996236081,-1811.975535621,-1667.426954944
CC1CC(O)C(CO)O1,3.8536,74.52,-0.2432,0.0601,0.3033,1241.2176,0.182103,35.883,-1938.1017070761,-1950.7629561691,-1962.6172286881,-1796.6404706791
CN=C1NC=NC(C)=N1,2.0918,82.13,-0.2192,-0.0468,0.1724,1228.1089,0.137184,30.958,-1674.328298926,-1684.015782868,-1693.498698876,-1558.643877231
Cn1c(coc1=O)C#N,0.4317,67.4,-0.243,-0.054,0.189,1092.3961,0.089774,27.785,-1428.9158041161,-1435.480175765,-1442.591107753,-1339.636333632
c1c([nH]nc1N)C=O,2.8827,65.58,-0.2185,-0.0612,0.1572,996.1112,0.097576,25.739,-1324.139371368,-1331.293601477,-1338.404533465,-1236.065345673
CC1C2CC3CC2C1O3,1.4702,80.39,-0.235,0.084,0.3191,955.9294,0.186376,29.432,-2044.7863946931,-2059.1312504331,-2070.986150461,-1901.5022446511
CC1OC(=O)C(O)C1=O,2.4736,62.02,-0.265,-0.0542,0.2108,1086.5368,0.110635,30.608,-1542.0613243971,-1550.065829201,-1558.362753199,-1439.752257037
C#CC12OCC3OC1C23,2.2159,71.69,-0.2194,0.0218,0.2412,964.7422,0.112082,27.669,-1553.5497591691,-1562.552630792,-1570.84955479,-1450.314488525
CCC12CC1CCC=C2,0.2968,91.3,-0.2267,0.0245,0.2512,1276.622,0.20747,34.855,-2221.764012981,-2236.6642141861,-2249.705106224,-2066.9330698301
CCC1(O)CC2OCC12,1.5193,77.7,-0.2397,0.0656,0.3053,1185.4021,0.181576,34.559,-1964.7513867971,-1977.774081074,-1989.628981102,-1823.091230047
CC1OC1COC=O,5.3147,62.61,-0.2727,0.007,0.2798,1206.5027,0.128289,29.234,-1534.757119637,-1543.620056753,-1552.510604265,-1428.9095290261
CN1C=NOC(=N)C1=O,4.3284,68.82,-0.2535,-0.0587,0.1948,1033.3607,0.100782,28.433,-1399.315577077,-1406.669982557,-1414.37391055,-1303.619199559
CCC(O)C#CCOC,2.6118,86.99,-0.2521,0.0319,0.284,2414.2597,0.178746,39.123,-1958.7323204691,-1970.1473366881,-1982.001609207,-1820.424944306
CN=C1NC2(CC2)C1O,2.7067,80.07,-0.2262,0.0226,0.2488,1282.1949,0.157382,34.964,-1791.713270011,-1802.4988947031,-1813.167802721,-1663.887804184
CCc1cnn(c1C)C,2.5187,86.79,-0.2188,0.0304,0.2492,1339.8178,0.182502,35.484,-2015.017367733,-2027.3667448531,-2039.221017372,-1874.662429703
CC1COCC1NC=O,2.3078,75.83,-0.2459,0.0287,0.2746,1242.4611,0.171802,33.144,-1895.6344079921,-1907.645557761,-1918.907461784,-1761.0945958651
N=C1ON=CN1CC#N,2.3795,65.09,-0.2457,-0.0192,0.2265,1136.4975,0.089905,27.132,-1336.240254924,-1342.942678553,-1350.053610541,-1247.118916708
CC1OC(=N)C(CO)=C1,2.0396,77.65,-0.2408,-0.0204,0.2204,1289.0083,0.147243,32.988,-1767.459419652,-1777.7995129541,-1787.875424967,-1645.651765135
C#CC12CCC1C1NC21,1.4837,82.12,-0.2296,0.0387,0.2683,1025.5618,0.147921,30.935,-1787.539707652,-1798.7821588961,-1808.858070909,-1664.7958097071
CC1=CCC2N=COC12,1.8091,76.91,-0.2456,0.0124,0.258,1027.3183,0.150038,28.791,-1825.948278524,-1837.2666583571,-1847.34257037,-1703.164847512
O=CN1C2CC1CCC2,4.3187,80.51,-0.2318,0.0343,0.2661,1118.3422,0.174034,30.114,-1939.490384493,-1952.4208349471,-1963.682111461,-1803.810388513
CC(O)C12CC1C(=N)O2,3.2178,74.21,-0.2589,0.0188,0.2777,1213.5513,0.146225,33.225,-1732.2128666311,-1742.696659494,-1752.771943998,-1610.1240880821
CN(CCC#C)CC=O,2.0824,83.53,-0.2324,-0.0286,0.2038,1950.8924,0.166821,37.346,-1897.857672379,-1908.9012032701,-1920.163107293,-1764.929930873
CC12CCOC1=NCC2,3.8038,78.58,-0.2412,0.0304,0.2716,1025.5149,0.173789,30.853,-1944.808523268,-1957.722030979,-1968.983935002,-1808.5123134501
C#CC1CC2CCCC12,0.7425,86.96,-0.253,0.051,0.304,1123.0551,0.184299,32.65,-2075.464054685,-2089.0395843911,-2100.894484419,-1933.601840037
C1C2CC3OC3COC12,1.6064,73.39,-0.2362,0.0697,0.3059,1048.6672,0.161202,29.671,-1832.8602901591,-1845.154446487,-1855.8227269961,-1703.19120289
C1CC11N=C2OC3C2C13,3.4972,75.43,-0.2095,-0.0592,0.1503,944.326,0.123036,27.83,-1575.97002823,-1585.985699379,-1594.875619382,-1465.761250069
[NH3+]C1(C2COC12)C([O-])=O,4.4497,64.74,-0.2531,0.0121,0.2651,1076.9269,0.124965,29.756,-1564.6886714281,-1574.044830618,-1582.9347506211,-1454.937347328
OCC1(O)C2OC2C1=O,1.5019,61.06,-0.2408,-0.0408,0.2,994.1891,0.110537,30.622,-1481.0643120521,-1489.227576633,-1497.524500631,-1378.4201548861
CC1OC2C(CC#C)C12,1.3961,80.5,-0.2356,0.0581,0.2936,1193.3447,0.157622,33.665,-1863.97155887,-1875.33574686,-1886.004027369,-1735.739467211
CCC12OCC1C2(C)C,1.4847,86.0,-0.2247,0.0752,0.2999,1203.8185,0.20413,37.648,-2146.3229984741,-2160.580630463,-2173.621522501,-1991.756236612
CC1=CC(=O)OC=NC1,3.4374,73.71,-0.2646,-0.0527,0.212,1119.8886,0.124385,29.66,-1650.4628766381,-1659.6094478221,-1668.4993678251,-1541.4105975641
CC(C)C1(O)C(C)C1C,1.3424,88.72,-0.2403,0.0699,0.3103,1313.7728,0.225742,42.79,-2288.059711322,-2303.1073771421,-2317.33426119,-2121.0312482291
C1C2CC3OC=NC2C13,2.0456,73.71,-0.2437,0.018,0.2617,861.5479,0.152906,25.602,-1805.0315210271,-1817.3288149001,-1827.404099404,-1680.911495845
Cn1cncc1CCO,2.6301,78.13,-0.2149,0.0305,0.2454,1396.0657,0.160241,33.067,-1834.758504884,-1845.781955487,-1856.450235996,-1706.940569165
CCCC1CCC1(C)O,1.2331,89.47,-0.2503,0.0764,0.3267,1643.2819,0.227084,40.496,-2291.8630433711,-2307.3386703291,-2321.565554377,-2124.9274516101
COC12CC1C1CC1C2,0.8533,81.37,-0.2405,0.0838,0.3243,1174.0495,0.18333,32.686,-2018.2816695511,-2031.8214312441,-2043.676331272,-1876.002788927
CC1CNC(=N)C1=O,5.5077,67.67,-0.2377,-0.0517,0.186,923.2727,0.131472,28.407,-1560.166841574,-1569.548101124,-1578.438648636,-1452.958183942
ON=C1CC2CC12C=O,2.5431,75.59,-0.2435,-0.0337,0.2098,1208.8042,0.122662,30.968,-1586.7437302511,-1595.713343897,-1604.6032639,-1477.784322509
CC12CCC=CC1CO2,1.3567,82.83,-0.2371,0.0208,0.2579,1050.6136,0.184144,32.324,-2043.9160397101,-2057.5160422671,-2069.370942295,-1901.513539813
N=C1OC2C3C4OC13C24,3.9236,66.5,-0.2534,0.0094,0.2628,835.8512,0.101977,24.271,-1421.89774346,-1430.7029497481,-1438.406877741,-1324.321976487
OC1CC2CC1(N2)C#N,5.0116,72.67,-0.2613,0.0075,0.2687,1006.3349,0.138622,29.305,-1679.5184258651,-1690.0179064531,-1699.500194952,-1562.885210562
OCC12CN1CCC2O,3.7702,74.18,-0.2341,0.0501,0.2843,1117.8149,0.171998,33.533,-1858.2744046591,-1870.6451170851,-1881.907021108,-1722.490242185
CNc1ccc[nH]1,1.4034,63.67,-0.1857,0.0529,0.2386,766.8327,0.127397,25.007,-1454.663125895,-1463.726865891,-1472.024417398,-1356.152998021
c1c(=NO)c(con1)N,3.2102,74.54,-0.1978,-0.0462,0.1516,1101.6889,0.10124,30.002,-1356.449182269,-1363.964857562,-1371.668785555,-1259.623288551
CC1CC(CO)OC1=N,2.1828,75.93,-0.2579,0.0225,0.2803,1250.5639,0.171661,33.944,-1891.2261572671,-1903.2592698511,-1914.5211738741,-1756.4221638511
CC1C2C3C(CO)C2N13,2.1565,79.73,-0.2293,0.0684,0.2978,1339.0824,0.170771,32.338,-1860.0502551291,-1872.5539994631,-1883.815903486,-1724.5265088901
C1C2C3CCOCC1N23,0.8995,77.55,-0.2246,0.0821,0.3067,981.4489,0.174549,29.097,-1897.1147017231,-1910.480643423,-1921.741919937,-1760.3792356051
CC12CC(CO1)C(=N)O2,2.5932,72.42,-0.2581,0.0273,0.2854,975.6184,0.149466,29.587,-1772.1946025661,-1783.5889109881,-1793.6648230011,-1648.781780027
CC1OC1C1=CCOC1,2.5897,79.34,-0.2271,0.0047,0.2319,1302.6437,0.15844,31.839,-1849.8670390771,-1861.2117742881,-1871.880054797,-1722.0528684121
C1CNc2c1c(on2)N,4.4099,72.62,-0.2055,0.0298,0.2353,1072.7668,0.127712,28.841,-1573.647617421,-1583.24285754,-1592.132777543,-1463.347222946
CC1=C(CCNC1=O)N,5.1699,81.44,-0.205,-0.0024,0.2026,1170.4157,0.161234,34.021,-1855.1644700551,-1866.465907145,-1877.134187654,-1726.136696984
CC1CCOC(=O)N1,5.362,65.24,-0.2496,0.0546,0.3042,953.1751,0.144065,28.235,-1637.1979638871,-1647.563157549,-1657.046701066,-1523.314493022
COC12C3NC(C13)C2=O,3.5474,68.72,-0.2181,-0.0004,0.2177,1000.7622,0.123652,29.143,-1573.9450566871,-1583.260427792,-1592.149720286,-1464.748450543
CC1OC(=O)C2NC12C,5.3696,72.04,-0.2465,0.0041,0.2505,1082.1686,0.147632,31.789,-1767.7537213731,-1778.516755741,-1788.592667754,-1645.1026947601
CC(=O)OC=NC1CC1,0.4373,82.06,-0.2494,-0.0175,0.2318,1909.192,0.144975,33.496,-1765.0610802541,-1775.035335809,-1785.111247822,-1644.460753053
C#CC1CN2CC12C#N,4.3384,76.66,-0.2652,-0.0109,0.2543,1105.4367,0.112251,29.923,-1569.708743428,-1578.043945475,-1586.340869473,-1467.330022569
C1C2CC3COCOC123,1.59,74.77,-0.2322,0.096,0.3282,1004.5169,0.162049,28.592,-1841.258870615,-1853.7983829621,-1864.4672909801,-1711.2754013371
C1C2OC3COC3=NC12,2.5586,69.16,-0.2353,0.0095,0.2448,962.8978,0.126351,26.403,-1598.5264667441,-1608.624341572,-1617.514261575,-1488.1256708291
C1CC=C(CC=C1)C=O,3.501,85.26,-0.2431,-0.0477,0.1954,1275.034,0.160284,31.369,-1930.9355542961,-1942.6454997451,-1953.314407763,-1802.4794419241
C1CC23NC4C(OC24)C13,1.6615,74.45,-0.2252,0.0625,0.2877,855.2982,0.150853,26.455,-1742.638928666,-1754.852136333,-1764.928048346,-1618.5709867311
CNc1cc([nH]n1)C#N,3.6577,78.11,-0.2144,-0.0383,0.1761,1364.0447,0.114744,30.025,-1535.862790495,-1543.952636523,-1552.249560521,-1433.284521774
CC1C(=O)CC1(C)C=O,2.9918,76.9,-0.246,-0.0349,0.2111,1181.8677,0.155635,35.128,-1878.4619966981,-1889.245111354,-1899.914019372,-1750.83796126
CC1CC(C)(C1)C(N)=O,3.2566,82.36,-0.2407,0.031,0.2717,1312.2156,0.192706,38.36,-2074.8854913871,-2087.9903893431,-2100.438285376,-1927.6656048971
CCC1(CC)C(O)C1O,1.9895,81.66,-0.2271,0.0539,0.2809,1315.5614,0.203349,40.198,-2100.7601974931,-2114.4273435131,-2127.468235551,-1946.8366323561
CCCC(C)C(C)OC,0.9662,93.73,-0.2472,0.0857,0.3329,1948.175,0.249096,43.69,-2417.8969710031,-2434.2460904891,-2449.658966547,-2238.9929000851
C1CN1C1C2C3CC1C23,1.2358,81.61,-0.222,0.0968,0.3188,1055.6091,0.172917,29.461,-1921.038482348,-1934.2895899011,-1945.551493924,-1784.957508117
CCC1(CN2CC2)CO1,1.7618,82.48,-0.2384,0.0807,0.3191,1448.3508,0.192766,35.825,-2019.025895225,-2032.5029060181,-2044.950802051,-1871.4985293251
CCCNc1cc[nH]c1,1.3301,86.87,-0.1696,0.058,0.2276,1828.0646,0.183832,35.413,-2009.300760743,-2021.980207597,-2033.835107625,-1868.270623029
CCOC1CC(O)C1C,2.427,82.83,-0.2456,0.075,0.3206,1386.861,0.204273,37.871,-2103.9360205421,-2117.9853195431,-2131.026211581,-1949.804122417
Cn1c(cc(n1)N)CO,1.6633,77.1,-0.1967,0.0171,0.2139,1281.5937,0.148936,33.81,-1712.921984953,-1723.130928874,-1733.206213378,-1590.704567059
COC1COC2(C)CC12,1.0595,78.99,-0.2286,0.0823,0.3108,1302.3924,0.181608,34.44,-1974.903227399,-1987.838697925,-1999.693597953,-1833.219225307
CC(NCC1CC1)C#N,4.8965,84.15,-0.2361,0.0334,0.2696,1693.4966,0.182092,36.374,-1982.287125802,-1994.6415229941,-2006.496423022,-1842.121067981
CC1(CCC1)C(C)(C)C,0.0442,94.34,-0.2745,0.0708,0.3453,1260.4926,0.25057,42.38,-2466.422241973,-2483.7063498691,-2499.119225927,-2285.6481942351
CC1CC2(C)C(C#C)N12,1.5191,86.19,-0.2235,0.0309,0.2545,1156.1426,0.168926,35.798,-1932.871419561,-1944.8129158311,-1956.074819854,-1797.7932047121
CC1=NC=C(O)C(=N)O1,2.1405,74.99,-0.2164,-0.0402,0.1762,1130.4715,0.112647,30.048,-1538.6872085041,-1546.977857412,-1555.27478141,-1435.758162252
CCn1cc(c(c1)O)C,1.798,84.09,-0.1813,0.0511,0.2324,1412.3847,0.169883,36.167,-1950.5897636851,-1962.0712958581,-1973.332572372,-1816.638555
CNC=NC(C=O)C#N,5.8449,74.7,-0.2384,-0.0362,0.2021,1487.2949,0.121499,33.832,-1586.271843483,-1593.965103823,-1602.855023826,-1479.586528357
c1c(cc(nc1F)F)N,5.3169,64.34,-0.242,-0.0065,0.2356,1119.4802,0.089538,27.772,-1399.771148611,-1406.845685077,-1413.956617065,-1309.725489638
C#CC(=O)NC(=N)CO,4.9926,72.95,-0.2667,-0.0662,0.2005,1524.42,0.110805,32.863,-1508.835350356,-1516.3340829061,-1524.631006904,-1407.2962365391
N=C1NN=CN=CC1=O,2.9026,73.65,-0.2487,-0.1075,0.1412,992.1461,0.090632,26.61,-1326.761731479,-1333.728963906,-1340.839895894,-1236.91436535
C1C2C3CC4C=CC13N24,1.598,79.31,-0.2236,0.0083,0.2318,823.9806,0.151475,25.77,-1806.9598561841,-1819.3882994381,-1829.464211451,-1682.8492436371
CC12CC(CC11CN1)O2,2.4252,77.94,-0.2368,0.0704,0.3072,999.5834,0.171941,31.704,-1899.5883422011,-1912.4798870971,-1923.74179112,-1763.2908773651
C1NC11C2CC3CC1N23,2.5415,78.13,-0.2214,0.0626,0.2841,968.1086,0.162234,28.186,-1810.360327455,-1822.9864360441,-1833.654716553,-1680.1553475
CC12CC1C=CCC2O,1.0609,83.55,-0.2239,0.0205,0.2444,1100.3618,0.183468,34.329,-2041.774979002,-2055.0687571671,-2066.923657195,-1899.5293563551
N#CC12CN1CC1CC21,4.9841,76.08,-0.2488,0.0131,0.2619,1029.8375,0.138089,28.626,-1723.717649789,-1734.33447456,-1743.817390568,-1607.204288705
Cc1c(oc(n1)CO)C,3.2379,76.31,-0.2271,0.0069,0.2339,1356.6339,0.146246,33.667,-1780.526667068,-1790.4632720831,-1800.539184096,-1659.408017433
O=C1CC2CC3CN1C23,3.9228,74.35,-0.2385,0.007,0.2455,905.4386,0.151096,26.916,-1803.6284109031,-1815.54668934,-1825.622601353,-1680.043650898
CC#CC(C#C)C#CC,0.893,91.4,-0.2451,0.0393,0.2844,1775.2904,0.13108,37.3,-1780.8994074141,-1788.9271300511,-1798.410046059,-1670.4678635581
CC(CCO)C1CCO1,2.6122,82.48,-0.2414,0.0814,0.3228,1703.026,0.204478,37.501,-2098.8531976421,-2112.688516074,-2125.729408112,-1945.504430749
c1c(cc(nc1O)F)F,0.5671,60.1,-0.248,-0.0204,0.2276,1095.5569,0.077473,25.929,-1336.168091389,-1342.622648963,-1349.140584946,-1252.7131594431
CC(O)CN(C)C=O,4.7574,70.14,-0.2351,0.0314,0.2665,1254.5575,0.163498,34.019,-1740.314007821,-1751.109672657,-1761.779208184,-1614.858643487
O=COC1CC2COC12,5.148,68.75,-0.2591,0.0111,0.2702,1122.543,0.135775,28.744,-1671.1775762371,-1681.320631713,-1690.803547721,-1555.8188317131
COCCC1(C)OC1C,1.006,83.73,-0.2508,0.0903,0.3411,1732.8357,0.202168,39.309,-2100.1057056061,-2113.545065859,-2126.585957897,-1947.2357280801
CC(=O)C#CC1CO1,2.38,71.02,-0.2627,-0.0582,0.2045,1416.3863,0.104341,28.427,-1436.2356966011,-1443.325920792,-1451.030476294,-1344.393479361
CC1OC(=O)NC(C)=C1,4.6711,75.48,-0.2215,0.0067,0.2282,1170.8012,0.147686,32.758,-1793.0824946491,-1803.5656600031,-1813.6415720161,-1671.024464041
OC12CCCC1OCC2,2.1926,76.98,-0.2459,0.0746,0.3206,1041.6017,0.184954,32.071,-2002.6987385541,-2016.4035351141,-2028.258435142,-1859.98687672
CC1CC1C1(CO1)C=O,2.1234,76.39,-0.2572,-0.0397,0.2175,1155.4121,0.15705,33.69,-1844.2897390851,-1855.4826171181,-1866.151525136,-1716.1273009251
CC1CC2N1C2(C)C=O,3.447,80.91,-0.2408,-0.0227,0.2181,1281.2441,0.169257,34.282,-1909.494199275,-1921.5467646381,-1932.808041152,-1774.3494684721
CCCCOCCO,2.3016,76.6,-0.2594,0.084,0.3434,1936.0346,0.198601,35.718,-1959.2707231911,-1972.3348330621,-1984.783356604,-1815.053467266
OC1CC1C1OC1C=O,3.8606,70.92,-0.256,-0.0402,0.2158,1296.0359,0.133468,32.033,-1658.6568891601,-1668.2182437931,-1677.7011598011,-1543.72234072
CC1(CO)C2COCC12,2.4504,78.47,-0.2393,0.0719,0.3112,1182.2587,0.18279,34.313,-1978.4950889151,-1991.5077430481,-2003.3620155671,-1836.496704814
CC(C)(C)c1cnco1,2.1021,80.3,-0.2351,0.0079,0.2431,1199.2004,0.170563,34.278,-1955.3506744681,-1967.444027916,-1978.705931939,-1820.2021786111
CCCOC1OCC=C1,0.7851,81.85,-0.251,0.0107,0.2617,1728.4116,0.181731,34.077,-1989.581917927,-2002.272032434,-2014.126932462,-1849.057552467
CCC(C#N)C1(C)CO1,2.221,78.8,-0.2806,0.0307,0.3113,1297.8998,0.168713,36.194,-1929.1295833941,-1940.599820405,-1951.861724428,-1795.1444892231
OC1CC(C#N)C(=O)C1,5.9687,69.69,-0.2645,-0.0438,0.2208,1236.5672,0.123856,31.003,-1650.004795068,-1658.916677886,-1667.806597889,-1541.371692006
CC1(O)CN2CC2C1O,1.2497,73.49,-0.2353,0.0591,0.2944,1042.2961,0.170784,34.581,-1858.5881591591,-1870.931888698,-1882.193165212,-1722.502792365
Cc1c(=NO)cn[nH]n1,0.4922,77.17,-0.2004,-0.0367,0.1638,1117.6293,0.11316,30.37,-1431.730181981,-1439.91980194,-1448.216098429,-1328.54322953
c1nc(on1)NC=O,4.0952,55.4,-0.27,-0.0436,0.2264,870.1343,0.073597,22.04,-1139.541283784,-1145.311856548,-1151.237424035,-1064.658752287
c1c(oc(c1N)N)CO,2.3196,73.82,-0.1857,0.0233,0.209,1353.562,0.136581,33.913,-1646.673349787,-1656.041431648,-1665.524347656,-1531.213576314
CCCCCOC1CC1,0.9328,91.55,-0.2414,0.0898,0.3312,2598.4486,0.227077,39.359,-2279.976140384,-2295.2534744981,-2309.480358546,-2114.2980766591
CC1(C)CC2OC2C=C1,2.053,82.89,-0.2443,0.0032,0.2475,1134.2656,0.182721,33.958,-2037.3441379531,-2050.6755666581,-2062.529839177,-1895.181346494
CCc1ccc(n1C)C,1.9521,91.52,-0.1832,0.0479,0.2312,1331.5281,0.193967,36.726,-2134.6795689791,-2147.9225189151,-2160.370414948,-1987.3479858871
CN1CC(C1)(C=O)O,2.5352,66.71,-0.2221,-0.0441,0.1781,1038.8192,0.140084,30.193,-1586.089865873,-1596.0145482171,-1605.498091734,-1472.642513763
O=C1C2CC(C2)C1=O,4.7078,61.83,-0.2271,-0.0732,0.1539,755.7362,0.108628,23.796,-1467.8383048591,-1476.432668123,-1484.137223625,-1373.1823372631
CCC1(O)COCC1C,1.6952,80.57,-0.2409,0.0644,0.3053,1231.7347,0.204952,37.817,-2117.9796719621,-2132.144432619,-2145.1853246571,-1963.376514578
CCC(CO)(C=O)C#C,3.3858,77.71,-0.2437,-0.0217,0.2219,1217.7341,0.154669,38.252,-1840.5868084761,-1850.679035723,-1861.3473162321,-1713.674368244
CC1(C)CC(O)C11CC1,1.5059,85.18,-0.2509,0.0765,0.3274,1185.9785,0.20418,38.284,-2153.000321743,-2167.3363923571,-2180.377284395,-1998.2189518031
C1OC2C3CCOC1C23,1.0863,72.89,-0.2293,0.0783,0.3077,903.5235,0.163386,27.534,-1853.4940410971,-1866.2531815941,-1876.922089612,-1723.231330314
C1CC23OC2C=CCC13,2.1171,79.73,-0.242,0.004,0.246,1010.3224,0.161344,29.334,-1903.1456907221,-1915.495067842,-1926.16397586,-1773.775925246
OC1C=CC(O)C1C#C,0.9417,74.32,-0.2627,0.0015,0.2641,1073.2071,0.134887,33.283,-1715.773385849,-1725.4721649531,-1734.955080961,-1600.359420533
O=C1C2CC2CC11CN1,2.9596,76.24,-0.2466,-0.0213,0.2253,1012.6181,0.149945,29.272,-1800.3208109641,-1811.7113543321,-1821.787266345,-1677.332184509
CC(O)C1=CC=NN1,2.4899,66.17,-0.2369,0.0197,0.2566,977.3478,0.132271,28.085,-1553.1970991111,-1562.669974975,-1571.560522487,-1446.019816929
CC1CC1CCCO,1.3684,79.26,-0.2608,0.0809,0.3417,1654.3821,0.19916,35.322,-2005.477975915,-2018.8414075791,-2031.289931121,-1860.788205713
CC1=NC(OC=N)=NO1,3.0385,67.85,-0.2716,-0.0327,0.2388,1394.2771,0.100261,28.195,-1405.194708898,-1412.394747164,-1420.098675157,-1309.914997356
Cc1c(oc(=NC)[nH]1)C,3.6539,83.46,-0.1777,0.0403,0.218,1363.6919,0.157449,35.578,-1838.389899467,-1848.896910163,-1859.565818181,-1710.772766628
C1C2OC3C4CN1C2C34,0.9813,72.96,-0.2106,0.0849,0.2955,817.2866,0.152014,25.241,-1779.794991574,-1792.149388766,-1802.225300779,-1655.681241482
CC1CC2(C)NC2CO1,2.5655,82.53,-0.2352,0.0725,0.3077,1219.9934,0.195056,34.684,-2047.1069229751,-2061.1424167781,-2073.590312811,-1898.1733094061
CC(=O)C(O)CC1CN1,3.5839,76.36,-0.2446,-0.031,0.2136,1546.9207,0.168864,35.699,-1868.8949944841,-1880.421707305,-1891.683611328,-1734.921822984
CC12NC3C(C=C1)C23O,1.4042,75.72,-0.2115,0.0138,0.2253,928.4036,0.14785,31.435,-1767.218456196,-1778.4113342291,-1788.486618733,-1644.032791915
CC1OCC2=C1N=NN2,3.514,70.68,-0.2435,-0.0083,0.2353,1038.0432,0.126603,27.614,-1569.8631106421,-1579.445800581,-1588.335720584,-1459.932318968
CC1OC(=O)C(C)=C1,4.4663,67.99,-0.2645,-0.0344,0.2301,955.4472,0.130049,28.426,-1628.491276512,-1637.805392599,-1646.695940111,-1521.672301969
O=C1CC2OC12,2.7712,43.08,-0.2489,-0.031,0.2179,444.2643,0.072489,17.466,-1014.7780618771,-1020.642760991,-1025.976587491,-950.411953711
OC1CC1C1CCC1,1.3927,75.8,-0.2502,0.081,0.3312,1141.4884,0.177436,31.096,-1868.962765456,-1881.609581842,-1892.872113374,-1736.134797881
O=COC12CCC1OC2,3.1032,68.99,-0.2622,-0.0063,0.2559,1203.2408,0.134778,29.637,-1673.2765938421,-1683.1899810241,-1692.6728970321,-1558.421111536
C#CCN1CCC1C#N,4.2499,79.99,-0.247,0.0031,0.2501,1383.4731,0.134896,32.278,-1706.998927502,-1716.5094539061,-1725.992369914,-1592.273967068
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CC1(C=O)C2NC(=O)C12,3.3848,70.98,-0.255,-0.0514,0.2035,1105.1334,0.122664,30.768,-1626.2868373951,-1635.248920933,-1644.138840936,-1517.314251964
CC1C=C(C)C2CCC12,0.2064,91.52,-0.2232,0.0308,0.254,1213.8017,0.206817,34.856,-2224.9021854901,-2239.7741487901,-2252.815040828,-2069.9902936781
C1CC12CCNC(=O)C2,3.8117,79.33,-0.2328,0.0352,0.268,1170.4592,0.173528,31.901,-1951.7230449391,-1964.4250821171,-1975.68698614,-1815.9664928611
CC12CC3C1C3(CO)C2,1.7096,82.65,-0.2429,0.0723,0.3152,1240.8439,0.182282,34.083,-2007.9334186321,-2021.1380905191,-2032.992990547,-1866.0831266551
CC1(C)[NH2+]CC1C([O-])=O,5.4266,74.82,-0.2554,0.0171,0.2725,1142.0865,0.171009,34.487,-1889.7615512611,-1901.9113805191,-1913.173284542,-1754.1166957851
C1CC2C3C4C3C(=C1)C24,0.8814,83.84,-0.2071,0.0036,0.2107,899.0074,0.162304,27.58,-1914.580787229,-1927.5689685111,-1938.237876529,-1784.4140853231
Cc1[nH]c(c(n1)OC)N,1.5488,77.02,-0.1811,0.0399,0.2211,1288.8593,0.147715,34.353,-1723.919707687,-1733.735203465,-1743.810487969,-1602.706304193
Cc1c(cn(c1N)C)N,0.9837,85.28,-0.1661,0.0588,0.2249,1259.6681,0.170947,37.655,-1896.925194005,-1908.1249746371,-1919.38687866,-1762.50962866
COC(=O)COCC=O,3.9508,67.4,-0.2602,-0.0313,0.2289,2026.0994,0.131178,33.745,-1645.6561576981,-1654.1294117251,-1663.6123277331,-1532.929813429
CC1=CCCNC1C#N,4.6856,81.63,-0.2403,0.0032,0.2435,1156.4541,0.161057,32.578,-1879.203084827,-1890.6745768561,-1901.343484874,-1750.4758885671
N=C1ON=CC(C=O)=C1,1.3831,73.74,-0.2601,-0.1136,0.1466,1173.0949,0.088918,26.841,-1381.824391211,-1388.745815481,-1395.856747469,-1292.095624283
CC1C=CC2C(C=O)C12,3.4693,81.54,-0.228,-0.0158,0.2122,1115.0827,0.159543,31.57,-1917.735274972,-1929.4828709611,-1940.151778979,-1789.0319240541
c1c(c(on1)CN)CO,5.2615,71.86,-0.2496,-0.0096,0.24,1279.2248,0.1362,32.0,-1622.529941012,-1631.898650382,-1641.38156639,-1508.046571543
CC1C2CC1(O2)C(C)=O,4.4988,76.49,-0.2426,-0.0228,0.2197,1136.6866,0.156464,33.593,-1829.6499541151,-1840.8051816081,-1851.474089626,-1701.8370384681
CCCC(O)(CN)C#N,4.1501,79.35,-0.2708,0.0319,0.3027,1486.0283,0.181528,38.578,-1949.4797002641,-1961.468259709,-1973.323159737,-1808.6578955381
[O-]C(=O)C1(CC[NH2+]1)C#C,5.1186,70.68,-0.251,0.0024,0.2533,1072.2643,0.123779,31.368,-1610.3424612141,-1619.2298711811,-1628.119791184,-1501.6302920181
CCC(C)O,1.3894,49.45,-0.2617,0.0733,0.335,521.8605,0.136091,23.99,-1318.744048986,-1327.80276891,-1336.102202944,-1224.603893788
CC12COC(O1)C1NC21,2.6524,69.62,-0.2388,0.0735,0.3123,902.9016,0.149688,28.6,-1733.4848273741,-1745.148964666,-1755.224876679,-1609.706167088
CC1(CC(O)CO1)C=O,1.9143,71.67,-0.2408,-0.0267,0.214,1193.8887,0.156979,34.44,-1818.7061971551,-1829.642424007,-1840.310704516,-1690.853120932
CC1OC1(C)C1(O)CC1,1.4896,78.49,-0.2495,0.0691,0.3185,1222.7626,0.17907,37.857,-1970.1881247731,-1982.545032001,-1994.399932029,-1828.984167066
OCCNC1COC1=O,4.1398,69.09,-0.2346,0.0094,0.244,1540.7172,0.147452,32.421,-1698.882726096,-1709.0835124001,-1719.158796904,-1577.610964265
CC1(C)OCCOC1=N,2.5086,76.47,-0.2506,0.0218,0.2724,1080.1434,0.170544,34.341,-1884.8393706651,-1896.948411838,-1908.210315861,-1749.5653730081
CC1(CCCC1)C(=O)N,3.3444,80.89,-0.2377,0.0355,0.2732,1221.0854,0.194685,36.796,-2087.5875285651,-2100.8969944551,-2113.344262979,-1940.7855630691
OC1C2CC(C=O)C12O,3.0032,68.34,-0.2383,-0.0158,0.2225,1010.5671,0.133507,32.681,-1663.5357716351,-1673.1096764481,-1682.592592456,-1548.2058925251
CC(O)CC1OCC1C,3.453,82.25,-0.2454,0.0698,0.3153,1506.4869,0.204898,37.389,-2106.52888773,-2120.6698030451,-2133.710695083,-1952.4421702531
Cc1ncnc(n1)C,0.6644,68.76,-0.2596,-0.0411,0.2185,913.8263,0.119397,26.507,-1523.938864477,-1532.371957928,-1540.669509435,-1424.92861193
CC1(O)CC2C(O)CC12,1.2339,78.09,-0.2457,0.0729,0.3187,1186.1487,0.181232,35.837,-1968.9676197681,-1981.9294456721,-1993.7843457,-1827.0244564591
O=C1CCC2CC3C1N23,3.3051,75.19,-0.2395,-0.0225,0.217,966.7277,0.150505,27.902,-1794.0438384371,-1805.736841143,-1815.812753156,-1670.7590277341
CCC12CC(O)CC1O2,2.8249,77.62,-0.2537,0.0828,0.3365,1217.5845,0.182896,34.012,-1992.5450154251,-2005.7653750371,-2017.6202750651,-1850.5102358021
CCn1cc(c(c1)C)C,1.728,91.76,-0.1919,0.0532,0.2451,1471.6865,0.19345,37.153,-2136.198140759,-2149.3162164041,-2161.764112437,-1989.227375342
CC(C)Cn1cccc1,2.0382,88.65,-0.1998,0.0465,0.2462,1446.7381,0.194939,35.366,-2130.698651883,-2144.374583029,-2156.822479062,-1983.134890461
CC12CCC(OC1)OC2,2.2747,76.38,-0.2461,0.069,0.315,992.0096,0.18505,31.496,-2000.6135261471,-2014.2969874011,-2026.1518874291,-1858.190945962
NC1C(=N)OC11CC1,1.5016,66.83,-0.2477,0.0206,0.2683,904.7923,0.131019,28.643,-1522.497476304,-1531.979137294,-1540.869057297,-1415.021499838
O=CC1CN=COCO1,2.6117,67.23,-0.2492,-0.0404,0.2088,1183.3115,0.124145,28.922,-1574.4502014321,-1583.5779473461,-1592.467867349,-1465.4845186001
N#CCC1OCC11CC1,5.6367,76.83,-0.2613,0.0319,0.2933,1332.9611,0.147215,31.483,-1787.305019286,-1797.897998715,-1807.973910728,-1665.804844179
CC1(O)CC11COC=N1,2.0385,73.42,-0.2295,0.0075,0.237,1102.0723,0.147171,32.109,-1750.0259646141,-1760.754485987,-1770.830398,-1627.4998122921
CC(C)CCC(C)(C)O,1.313,92.8,-0.2597,0.0654,0.3251,1868.9351,0.248393,45.132,-2428.0670093661,-2444.4864098601,-2459.898658409,-2248.623280708
CN1CC11COCC=C1,0.51,83.01,-0.2224,0.017,0.2393,1197.7086,0.171553,32.384,-1905.96446115,-1918.512758623,-1929.774662646,-1770.22798936
N=C1CC2OC(O1)C=C2,2.6135,68.88,-0.2576,-0.0138,0.2438,894.9069,0.127105,26.504,-1634.415588981,-1644.544839259,-1653.434759262,-1524.064993786
N=C1ON=C(CC=O)O1,1.0889,62.37,-0.2651,-0.0503,0.2148,1382.0048,0.087373,27.434,-1333.5243959721,-1340.0919051661,-1347.202837154,-1244.6691215721
OCC1OCCCC1=O,3.9213,71.78,-0.2382,-0.0279,0.2103,1237.8988,0.159614,32.459,-1822.7272748271,-1834.168018915,-1844.836926933,-1694.109892642
COCCN=COC,2.3361,74.39,-0.2381,0.0192,0.2572,1858.311,0.162632,33.232,-1709.412954625,-1719.886079835,-1730.555615362,-1585.343757672
CC1OC2(C)C1C2(C)C,1.4664,86.77,-0.2236,0.0868,0.3103,1231.1689,0.203058,38.689,-2151.8601378901,-2165.983482953,-2179.024374991,-1997.12896867
CC1=C(C)C2NC1C2O,2.3526,81.78,-0.2099,0.0185,0.2284,1171.4048,0.171446,33.521,-1905.65070665,-1918.0038488241,-1929.265752847,-1770.0391091511
ON=C1C(O)CCC1=O,1.3494,70.01,-0.2413,-0.076,0.1654,1143.8459,0.123343,31.588,-1560.271635577,-1569.144612837,-1578.033905331,-1451.179823436
OC1CN=C2OCC12,2.5997,60.85,-0.2571,0.0077,0.2648,771.5351,0.120459,25.197,-1453.704292143,-1462.9669524921,-1471.264503999,-1352.194671249
CC1C2CC(C)C(=O)N12,3.6444,78.21,-0.2404,-0.0014,0.239,1084.8305,0.171048,33.084,-1939.2255756951,-1951.5153394601,-1962.777243483,-1803.9471854751
N#CCC12C3CN1CC23,4.6494,75.6,-0.2385,0.0318,0.2704,1093.5309,0.137561,28.396,-1700.06620807,-1710.516742956,-1719.999658964,-1584.182238513
CC1C2OC2C11CCC1,1.7635,81.72,-0.2478,0.0881,0.3359,1116.785,0.182246,32.849,-2008.728472535,-2022.137712356,-2033.992612384,-1866.678005187
CCC1CC2NC12C#N,3.4241,81.73,-0.2508,0.0098,0.2606,1283.7596,0.159783,32.752,-1851.070601339,-1862.4661647791,-1873.135072797,-1722.5592681751
CC1=NC=NC(=N)O1,2.5544,63.81,-0.2565,-0.0727,0.1839,844.4523,0.096582,24.47,-1329.136853044,-1336.375796868,-1343.487356365,-1241.32575362
O=CC1=CCCC1C#N,5.9568,77.08,-0.2655,-0.0734,0.1921,1129.9342,0.124863,29.457,-1702.6383674611,-1711.7228152541,-1720.612735257,-1594.0924881501
CC1(CO)OCC2NC12,3.3678,74.16,-0.246,0.065,0.311,1096.8002,0.171436,33.36,-1860.5359470951,-1872.9411725161,-1884.203076539,-1724.636950474
CC(O)CCOCC#C,0.6604,82.88,-0.253,0.0348,0.2878,2241.8706,0.178236,39.201,-1956.778884952,-1968.4336096091,-1980.288509637,-1817.4166661601
CCn1c(cc(n1)N)O,2.2912,76.23,-0.1903,0.0543,0.2445,1257.0322,0.148359,34.257,-1717.670973065,-1727.817793595,-1737.893705608,-1595.873986201
CCOCC1(C)CN1C,1.974,87.68,-0.2208,0.0796,0.3004,1594.5491,0.214434,39.88,-2156.2752912141,-2170.658425003,-2184.292313046,-1996.202137877
FC1=CC(=N)NN=N1,1.9587,57.86,-0.2444,-0.0832,0.1612,822.4005,0.073116,22.587,-1094.991909838,-1100.992150896,-1106.917090874,-1019.5377176421
OC(COCC#N)C#C,3.7222,70.61,-0.265,0.0005,0.2656,1325.1755,0.121013,34.498,-1591.9507999331,-1599.88439622,-1608.774316223,-1485.277407478
OC(C=O)C1CCC1O,1.7618,72.06,-0.2557,-0.0429,0.2128,1204.1405,0.158189,33.526,-1808.0347791011,-1819.313625867,-1829.982533885,-1679.5567039141
CC1N=C(C)OC11CC1,1.2202,80.63,-0.2291,0.0304,0.2595,1187.621,0.170184,33.845,-1938.252936745,-1950.414688674,-1961.676592697,-1803.274495827
CC1CCC1C(C)=O,2.5998,75.04,-0.2379,-0.0108,0.2271,1020.2333,0.175666,32.566,-1899.606539962,-1911.7394264771,-1923.001958009,-1767.4782449221
CC1COCC1=NO,1.1276,67.37,-0.2483,0.0035,0.2518,991.4155,0.141808,29.593,-1578.3689951371,-1588.435494515,-1597.919038032,-1464.70013235
CC12C(O)C1C1CC21O,0.9052,75.46,-0.2012,0.0738,0.275,1048.3717,0.15728,34.743,-1809.1260172521,-1820.487067697,-1831.155975715,-1680.096989163
C1OC11CC2C3NC3C12,2.9384,74.58,-0.2263,0.0648,0.2911,990.7826,0.14848,28.691,-1739.234064832,-1750.847373895,-1760.923285908,-1615.9730994711
CC1(O)CC1(O)C=O,3.3807,63.51,-0.2472,-0.0294,0.2178,925.8616,0.126955,32.016,-1532.635511708,-1541.460170775,-1550.350718287,-1425.765081427
C1C=CCNCC1=O,3.1039,70.18,-0.221,-0.0085,0.2125,894.2293,0.144011,27.61,-1659.583719953,-1670.179209418,-1679.662125426,-1545.638125697
O=C1C2CC2C11CO1,3.8511,62.68,-0.2441,-0.0271,0.217,794.4099,0.106664,25.003,-1434.2333153821,-1442.548437141,-1450.252365134,-1339.8678844531
CC1(CO)C2OC(=N)C12,2.0904,74.04,-0.2592,0.0145,0.2737,1228.972,0.146253,33.177,-1727.0823530471,-1737.500257465,-1747.575541969,-1605.02369493
c1c2ncncn2cn1,2.2818,73.41,-0.2273,-0.0695,0.1579,899.6552,0.094125,22.568,-1430.694792131,-1438.661018886,-1445.771950874,-1339.443688369
CCOCCC(O)CC,0.5171,87.74,-0.2466,0.0706,0.3172,2448.2693,0.225803,41.785,-2238.6665954051,-2253.394231635,-2267.621115683,-2073.1203085701
CC1(CC1)CC#CC#N,5.3088,90.24,-0.2823,-0.0372,0.2451,1712.3792,0.146539,34.11,-1842.3080656631,-1852.4322958691,-1862.508207882,-1721.5427035951
CC(C)C12CC(C1)CC2,0.1006,91.66,-0.2807,0.0792,0.3599,1248.1555,0.230602,36.361,-2344.613332438,-2361.1858451281,-2375.412729176,-2176.3643643401
CCc1c([nH]c(=O)[nH]1)C,4.2353,80.0,-0.183,0.0448,0.2278,1323.8798,0.159457,34.933,-1864.3869698281,-1875.2497781271,-1885.918686145,-1736.2195115961
CC#Cc1[nH]cc(n1)N,2.9464,90.06,-0.1812,-0.0022,0.179,1628.8427,0.125127,32.489,-1641.351445958,-1649.844780273,-1658.734700276,-1533.7788331061
O=C1NCC2CC2CO1,5.228,71.99,-0.2475,0.0497,0.2972,1107.7205,0.150674,29.752,-1766.42528482,-1777.623182925,-1787.699094938,-1643.5759653631
NC1C(N)C1(N)C(N)=O,1.4153,73.24,-0.2108,0.0248,0.2356,1196.7215,0.159966,38.145,-1713.11839527,-1723.479196369,-1734.148104387,-1584.847398053
N=COCC1=COC=N1,1.8061,69.27,-0.2496,-0.0016,0.2479,1526.1934,0.113196,27.955,-1525.3953128661,-1533.5579499381,-1541.854873936,-1424.086494852
CC1(CCCC1=O)C,2.6382,74.06,-0.2323,-0.0123,0.22,924.1392,0.176693,32.213,-1918.7694098041,-1931.2530738501,-1942.515605382,-1785.6609457061
C1=CC=CC=CC=C1,0.0,80.6,-0.2046,-0.0464,0.1583,845.6884,0.132277,26.578,-1692.736275441,-1702.724336194,-1711.614883706,-1585.379525685
COCCN1CC1C#N,3.8451,78.43,-0.2532,0.0152,0.2684,1551.8072,0.158043,33.878,-1793.123282734,-1803.942165403,-1814.611073421,-1665.574548376
CC(=O)C1C2C3CC2N13,1.9258,76.69,-0.2411,-0.0204,0.2207,1131.5223,0.146698,29.836,-1748.122729817,-1759.146807929,-1769.222719942,-1626.096702168
CCC(CO)OC1CC1,2.037,82.35,-0.249,0.0775,0.3265,1474.5755,0.203904,38.274,-2097.6609305421,-2111.541429622,-2124.58232166,-1944.190426903
CCC(CC)C(=NO)C,0.5735,89.03,-0.2386,0.0176,0.2562,1559.1457,0.214119,41.791,-2162.0979472251,-2176.1045756141,-2189.738463657,-2002.5562940111
CCC(=O)CNCC#N,5.892,77.12,-0.2436,-0.0287,0.2149,1858.4921,0.157209,35.647,-1828.436351709,-1838.743187034,-1849.412095052,-1702.044743947
c1c(n[nH]n1)C2COC2,1.5575,69.73,-0.2515,-0.009,0.2425,1231.362,0.127454,26.546,-1563.565430318,-1573.126157442,-1582.016077445,-1454.427182511
CCOC1CC1(C)C=O,2.7412,82.07,-0.2398,-0.0182,0.2216,1490.2464,0.179102,37.078,-1986.5824249071,-1998.7429218181,-2010.597821846,-1846.1264579281
CC1C2OC3(C)C2C13O,0.8136,74.63,-0.2141,0.0645,0.2786,1024.811,0.157195,33.719,-1823.3278009401,-1834.7735651,-1845.442473118,-1694.274927509
CCC1C(CC)C1CC,0.037,96.83,-0.2564,0.0787,0.3351,1630.1518,0.250819,42.089,-2467.819077007,-2484.5798423971,-2499.992718455,-2288.7261258801
C1NC11CC2OC=NC12,0.6761,71.96,-0.2422,0.0136,0.2558,1002.0045,0.138416,27.415,-1671.147455805,-1681.8809972501,-1691.363913258,-1554.550636024
CC12CC1(C)C(O)CC2,1.5356,84.86,-0.2511,0.0657,0.3168,1137.6408,0.205768,37.227,-2172.271123133,-2186.8224293341,-2199.863321372,-2017.1264254821
CC1CN=C(C)N1C=O,2.9866,79.29,-0.2391,-0.0138,0.2253,1169.222,0.159416,32.981,-1849.788600452,-1861.012226426,-1871.681134444,-1721.183140938
CCc1nccn1CC,3.7312,85.24,-0.2099,0.0357,0.2455,1257.2972,0.183754,34.401,-2022.924608642,-2035.7032019181,-2047.558101946,-1881.7156308631
CC1NC1CC(O)CO,4.5508,78.89,-0.2458,0.0591,0.305,1540.7752,0.194303,36.924,-1984.4200288931,-1997.8116984621,-2010.259594495,-1836.582673547
OCC(NCC=O)C#C,3.4593,75.76,-0.2412,-0.0277,0.2135,1641.7916,0.144192,35.988,-1716.7585749791,-1726.2665913471,-1736.34250336,-1596.619466893
CN=c1occ(o1)O,1.7753,58.18,-0.2044,0.0454,0.2498,986.7898,0.093858,26.997,-1301.8038160221,-1308.355637491,-1315.467196988,-1215.26530485
OC1CCCCC11CO1,1.7962,77.4,-0.2503,0.0594,0.3096,1104.0721,0.183724,33.557,-1986.7323995581,-2000.0525331011,-2011.907433129,-1844.3957881061
OCC1C2OCC3C2N13,1.6942,69.32,-0.2357,0.0656,0.3013,925.4578,0.149732,28.815,-1709.9137068071,-1721.291699995,-1731.367612008,-1586.843504182
CC12CN3C1C1NC1C23,1.1456,78.08,-0.221,0.0743,0.2953,922.324,0.161752,28.887,-1803.125148685,-1815.7004290451,-1826.369337063,-1672.8323174701
CC1(C)CCC(CO)O1,2.7442,81.64,-0.2433,0.073,0.3163,1342.4734,0.204958,37.658,-2125.2098306601,-2139.4467548521,-2152.487019381,-1970.9430181001
CCC12CC3(O)C1OC23,2.8226,75.29,-0.2275,0.0719,0.2994,1161.3289,0.157451,32.832,-1805.1783581331,-1816.7377014221,-1827.4066094401,-1676.3212675101
CC1OCC11NC1(C)C,2.0079,82.61,-0.2371,0.064,0.3011,1245.1624,0.192053,37.127,-2031.8490416401,-2045.171685219,-2057.619581252,-1883.829081175
CCC1(CC)CCC1C,0.0834,95.23,-0.2716,0.0764,0.3479,1364.3558,0.251213,41.552,-2469.768119961,-2486.9574739981,-2502.369722547,-2289.3806177671
c1c2c([nH]n1)CCC2,2.647,70.05,-0.2202,0.0276,0.2478,845.3569,0.135469,24.25,-1609.013397152,-1619.3465878551,-1628.237135367,-1500.8816737811
O=CC1CNC(=O)CN1,1.5246,69.35,-0.2302,-0.0431,0.1871,1288.933,0.137427,30.454,-1661.199555628,-1671.0633695991,-1680.546285607,-1545.533331694
CC1(C)CN(C=O)C1=N,4.4595,79.51,-0.2534,-0.0241,0.2292,1235.9092,0.158143,34.336,-1834.914127116,-1845.8572565671,-1856.5255370761,-1706.565946292
CC1=NC(C#N)C2CN12,3.9685,73.84,-0.2641,-0.0161,0.248,1098.5409,0.12528,29.167,-1629.242404785,-1638.542715674,-1647.432635677,-1519.775969771
OCC1NC1C(O)C#N,2.9852,69.59,-0.2675,0.0018,0.2693,1451.6518,0.135145,33.819,-1616.4625564911,-1625.5388466671,-1635.021762675,-1502.135436763
CC(=NO)CCCOC,1.117,84.18,-0.2402,0.0162,0.2564,2281.7722,0.190552,39.273,-1972.6391749271,-1984.9797669211,-1997.427662954,-1826.873854299
CC12CC1C(CC#C)O2,1.4724,81.59,-0.2349,0.0501,0.285,1393.1091,0.156958,34.259,-1870.2052332761,-1881.4395269031,-1892.108434921,-1742.1726894791
CC1C2CCC(C)C1O2,1.686,83.81,-0.2323,0.0719,0.3043,1100.1333,0.207688,34.342,-2164.0815031741,-2179.1141087781,-2192.154373307,-2008.5709677761
CC(CCO)OC=O,3.1715,65.91,-0.2708,0.0051,0.2759,1343.8508,0.150972,32.961,-1674.4958438291,-1684.414878592,-1694.490790605,-1556.158941591
OCC1C2CC1(O)CO2,2.5254,70.94,-0.2377,0.0583,0.2961,1129.8231,0.159205,32.753,-1785.2179243521,-1796.7810326951,-1807.449940713,-1656.2459995821
COCCOCCC=O,2.7754,78.93,-0.2549,-0.0265,0.2283,2703.0001,0.17844,36.865,-1924.8932701351,-1936.448220861,-1948.3031208891,-1786.231351387
CCc1cn(nc1C)C,1.9383,87.5,-0.2191,0.0314,0.2504,1388.2228,0.182326,35.682,-2015.664329512,-2027.972291038,-2039.827191066,-1875.328216752
COCC(C)C(=O)CO,2.5635,76.73,-0.2595,-0.0274,0.2321,1747.6725,0.178933,38.036,-1939.315936991,-1951.027764967,-1962.8826649951,-1799.938030474
C#CC1C2C3CCN1C23,1.3369,79.93,-0.2221,0.0296,0.2517,952.7249,0.149404,29.261,-1803.0347873891,-1814.5677753001,-1824.643687313,-1680.0116479391
COC1(C)C2C3CN3C12,1.4392,78.53,-0.2198,0.0591,0.2789,1077.1762,0.169415,33.577,-1857.695213852,-1869.998782815,-1881.260686838,-1722.2448861661
C1CC1N(CC#N)C=O,3.4971,74.66,-0.2542,-0.0005,0.2537,1240.7523,0.135588,31.797,-1694.372191404,-1703.870795137,-1713.353711145,-1579.6767238931
CCOC(=O)C(O)C=O,3.927,67.43,-0.2724,-0.0512,0.2213,1500.8976,0.132255,34.104,-1658.5050319821,-1667.332828594,-1676.815744602,-1544.710667395
CC(=O)CC1(CO1)C#N,4.2002,69.59,-0.2582,-0.0298,0.2284,1186.4836,0.121002,32.591,-1627.4929096931,-1635.8594871901,-1644.749407193,-1519.844995761
C#CCC(=O)CCO,1.5042,67.31,-0.2511,-0.0182,0.2329,1445.1263,0.126333,32.484,-1571.004549513,-1579.193541963,-1588.084089475,-1467.3149623531
CC1=CC2OC1C2CO,1.5664,76.72,-0.2245,0.0095,0.2339,1271.5234,0.158594,32.547,-1828.826034798,-1840.3182346241,-1850.9871426421,-1700.21681023
CC12OC1COCC2O,1.7881,70.91,-0.2488,0.0603,0.3091,1066.7308,0.15884,32.89,-1800.596914924,-1812.0941348221,-1822.76304284,-1671.404734495
CC12CC(O1)C21CN1,1.8307,68.85,-0.2375,0.0675,0.305,823.9798,0.141582,28.236,-1588.332583039,-1598.9174048511,-1608.400320859,-1474.0431138511
O=C1CC2CCC(C2)N1,3.9088,77.64,-0.234,0.0332,0.2672,1025.9069,0.175631,29.719,-1968.8195276441,-1982.021689495,-1993.283593518,-1832.537123024
CC12C3C1C1C3CCC21,0.1424,84.41,-0.2297,0.0951,0.3248,970.0775,0.185254,30.077,-2072.526057547,-2086.7021133661,-2098.557013394,-1929.6780262601
CCC#CC(O)C1CC1,1.954,88.64,-0.2478,0.0417,0.2895,1859.1854,0.180363,37.756,-2012.3485719561,-2024.2925782621,-2036.14747829,-1873.8692583271
C1=CC=CNC(=O)C=C1,3.1925,82.37,-0.2243,-0.0575,0.1668,1071.151,0.126502,28.965,-1698.1698758721,-1707.635849137,-1716.52576914,-1588.904243738
CCC(CC=O)C#C,2.2153,74.86,-0.2522,-0.0281,0.2242,1253.0467,0.150144,33.48,-1751.0764146801,-1761.0738880681,-1771.149800081,-1632.869406805
CC1C=CC2CC1CO2,1.7278,81.98,-0.2343,0.0123,0.2465,1029.7944,0.185767,30.965,-2050.26643079,-2064.1921105181,-2076.047010546,-1907.4955831101
CNC(=O)C1CC1C#N,6.5219,75.65,-0.2608,0.0045,0.2653,1296.3781,0.135712,32.878,-1711.474949199,-1720.674231139,-1730.156519638,-1597.168537268
CN(C=O)C1CCC1=O,4.3376,75.43,-0.2392,-0.0371,0.2021,1301.2357,0.146292,32.597,-1767.9884097391,-1778.236886727,-1788.31279874,-1646.632561702
CC12NC(=N)C1(O)C2N,2.2627,75.89,-0.2172,0.0173,0.2345,1094.0633,0.146589,35.39,-1671.038269239,-1681.05268537,-1691.128597383,-1548.805791129
CCC12OC(C1O)C2O,2.1671,71.59,-0.2491,0.0548,0.3039,1142.4697,0.157342,34.339,-1769.3005310581,-1780.50658678,-1791.175494798,-1640.662441076
CC12CN3C1C(O)C23,1.5633,68.41,-0.2303,0.0605,0.2908,811.0754,0.141956,27.921,-1587.334843729,-1598.005006765,-1607.488550282,-1472.882222201
OC1C2CC3C(O)C3C12,3.0814,73.54,-0.2227,0.0571,0.2798,974.9389,0.161234,30.811,-1836.7627686301,-1848.9433458291,-1859.612253847,-1707.1376069911
NC1C2NC2C1(N)C#N,4.1065,73.16,-0.2349,0.021,0.2559,1040.771,0.13762,32.594,-1611.502097846,-1621.2968858271,-1630.779801835,-1495.14059394
OC(CCC#N)C#C,3.8506,68.07,-0.2825,0.015,0.2974,1337.9203,0.116676,31.173,-1511.2500049881,-1519.0072712461,-1527.304822753,-1412.188924212
OC12CCC1OC(=N)C2,3.133,72.4,-0.2531,0.0275,0.2806,1056.7488,0.148354,30.931,-1757.1431716921,-1768.180427493,-1778.255711997,-1634.49779266
C1CC2=CCCCOC12,1.2006,85.65,-0.225,0.0208,0.2457,1157.9741,0.184752,31.536,-2032.873136328,-2046.5453024201,-2058.400202448,-1890.6877545451
C1C2OC3C2OCCC13,1.6818,72.58,-0.2367,0.0765,0.3132,911.9427,0.163537,27.049,-1850.6570729081,-1863.5542653851,-1874.222545894,-1720.229954767
CNC=Nc1nnon1,6.5966,71.57,-0.2433,-0.0544,0.1889,1455.3131,0.10054,28.419,-1323.972453974,-1331.133586682,-1338.837514675,-1228.282351546
c1c(n2c(n1)CC=C2)O,2.4728,73.61,-0.1962,-0.0076,0.1886,999.2347,0.114968,27.373,-1587.567649568,-1596.484552458,-1604.781476456,-1484.079492797
c1nc-2n[nH]nnc2n1,3.0012,66.44,-0.2741,-0.1093,0.1648,847.8448,0.07029,20.944,-1148.621966523,-1155.003105544,-1160.928045522,-1069.97187099
OC1CC2(CN2C=O)C1,4.3532,74.83,-0.249,0.0018,0.2508,1393.2249,0.14631,32.362,-1734.9833188661,-1745.485936999,-1755.561849012,-1613.1198160481
CC1=CNCCC1=O,4.8492,73.44,-0.2075,-0.0249,0.1826,930.5555,0.143942,28.678,-1680.036748299,-1690.369939002,-1699.85285501,-1566.187790429
CCC12CC1(C)OCO2,1.095,78.26,-0.2226,0.0841,0.3067,1183.903,0.181249,34.966,-1981.7411929721,-1994.6289728141,-2006.4838728421,-1839.9649470571
COc1ncc(o1)CO,1.6092,68.79,-0.2226,0.0133,0.2359,1390.3979,0.124286,30.596,-1587.1258832321,-1595.8463758051,-1604.736295808,-1478.5699637771
Cc1c(c(oc1N)N)C,1.5154,80.39,-0.1927,0.0345,0.2272,1248.1527,0.158236,36.734,-1838.120070597,-1848.549897686,-1859.218805704,-1710.3278627471
CCC1(C)CCC(=N)O1,3.2762,83.28,-0.2507,0.0337,0.2844,1242.885,0.194096,36.138,-2078.7998925291,-2092.4155828111,-2104.862851335,-1930.5923068731
NC(=N)C(N)(C#C)C#N,5.5573,73.14,-0.253,-0.0048,0.2481,1078.9059,0.111145,35.33,-1493.171470698,-1500.483833075,-1508.780129564,-1391.142899861
NC1(C#N)C2C3CC1C23,4.6068,75.46,-0.2524,0.0291,0.2815,982.9602,0.137497,29.877,-1711.018750156,-1721.456107353,-1730.938395852,-1594.565629936
CC1OC(=O)C1O,2.9275,49.93,-0.2659,-0.003,0.2629,681.6803,0.100613,24.633,-1274.1463568471,-1281.243483637,-1288.355670643,-1188.987737966
CCC1C2C3NC3C12C,1.7531,86.43,-0.2007,0.0765,0.2772,1253.3905,0.193354,35.44,-2048.12035001,-2061.9450007891,-2074.392896822,-1900.1568653551
C1CC12COC(=N2)C#N,5.1033,75.86,-0.2546,-0.0566,0.198,1208.2404,0.113311,28.218,-1568.297475687,-1576.834735632,-1585.13165963,-1465.658966102
CN=C1N2C3CC1(O)C23,1.121,75.34,-0.2425,0.02,0.2625,1052.1532,0.135575,30.579,-1646.055253422,-1656.163168394,-1665.646084402,-1529.863804455
CCC(CO)C(C)=O,2.1362,71.53,-0.2424,-0.013,0.2293,1157.273,0.173791,35.593,-1850.399166709,-1861.6955837271,-1872.958115259,-1719.4198406481
OC12CC=C3CC1C23O,2.8965,75.04,-0.2158,-0.0338,0.182,924.8737,0.134684,31.289,-1663.9505550841,-1674.1877369101,-1683.670652918,-1547.577128507
Cc1cc(n[nH]c1=O)F,1.9815,67.96,-0.2392,-0.0654,0.1737,1122.5967,0.101194,28.221,-1464.541372573,-1472.2340054041,-1479.9379333971,-1368.1453225201
CC1CC(=O)C=C(N)C1,5.6117,85.63,-0.2138,-0.0167,0.1972,1301.1346,0.171952,34.639,-1963.2328150171,-1975.422177342,-1986.684081365,-1827.833943069
CC#CC1CC=CC1=O,3.3426,84.08,-0.2287,-0.0471,0.1816,1420.691,0.135012,31.734,-1796.1020679571,-1805.4946226691,-1814.977538677,-1683.8438454021
CC1CCC(O1)C1CC1,1.4022,85.96,-0.2366,0.0826,0.3192,1433.3015,0.206498,34.961,-2165.404919655,-2180.0861202191,-2193.127012257,-2011.234743481
NC(C#C)C1=CC=CO1,0.5379,77.33,-0.2226,0.0085,0.231,1187.4636,0.124514,31.381,-1662.642826328,-1671.5697693621,-1680.459689365,-1554.202368529
C#CC#Cc1nc[nH]n1,3.125,89.57,-0.2369,-0.0461,0.1907,1588.0689,0.078609,27.26,-1358.652366368,-1364.585463963,-1371.103399946,-1276.0019009601
CCC1OC(C)C1CO,2.0979,82.23,-0.2378,0.0683,0.3061,1449.8856,0.204079,38.286,-2103.8356191021,-2117.64207212,-2130.682964158,-1950.274126658
OC1=NOC(=N)C(F)=N1,1.8854,58.42,-0.2579,-0.0931,0.1648,1022.4685,0.065152,25.768,-1132.3042224871,-1137.703309923,-1143.627622392,-1055.178973824
C1CC11C2OC1C21CO1,3.3227,73.19,-0.2412,0.0678,0.309,1057.1419,0.134648,29.31,-1653.1875207161,-1663.698923975,-1673.1818399831,-1536.855509733
OC1CNC(=O)C2CC12,3.724,72.09,-0.2376,0.0277,0.2653,1110.6259,0.14996,31.097,-1768.053043166,-1779.052020918,-1789.127305422,-1645.232589123
CC1=CCOC1=N,2.9725,62.02,-0.2417,-0.0216,0.2201,692.0784,0.114427,23.651,-1396.796755951,-1405.182158718,-1412.887341729,-1304.54728537
CC1CC1C1=CN=NO1,4.2886,76.83,-0.2519,-0.0335,0.2184,1182.0983,0.135962,29.845,-1673.4384911641,-1683.5344834651,-1693.0173994731,-1557.6505304841
[NH3+]C1CC1C([O-])=O,6.4106,54.14,-0.2475,0.0259,0.2734,721.2983,0.114969,24.43,-1338.2570688501,-1346.6098411491,-1354.314396651,-1245.8331507671
O=C1CN=C2NCC2C1,3.69,74.07,-0.2254,-0.019,0.2064,1105.7018,0.138159,28.704,-1698.22133161,-1708.674376532,-1718.156665031,-1581.945168928
OC1=NNC(=O)NC1=N,3.3159,64.9,-0.2401,-0.0504,0.1897,1057.5416,0.091926,27.9,-1322.5298107831,-1329.466922778,-1336.577854766,-1231.96331934
CN1C2C(C#C)C2C1=O,3.4715,75.44,-0.2356,0.0003,0.2359,1011.1658,0.122857,31.265,-1646.856582415,-1655.779760395,-1664.669680398,-1538.097977553
COC1C2NC3C2NC13,2.1773,74.64,-0.2166,0.0688,0.2854,1022.7811,0.161992,28.857,-1759.198263667,-1771.53948317,-1782.207763679,-1629.327746009
C1OC11CC2=CCCC12,1.72,81.98,-0.2314,0.0126,0.244,1129.011,0.16025,29.912,-1888.3521660471,-1900.5521960251,-1911.221104043,-1759.099117245
Cn1c(coc1=O)N,5.6733,59.58,-0.1964,0.0429,0.2393,852.6429,0.107918,27.558,-1393.119553211,-1400.758220268,-1408.46277577,-1298.878996573
CC#CC12OC1CC2C,2.0159,87.38,-0.2303,0.0288,0.2591,1471.0169,0.156949,34.346,-1879.526251962,-1890.4216907291,-1901.090598747,-1752.8158696281
COC1COCC1=NO,1.5192,71.93,-0.2475,-0.0079,0.2396,1249.585,0.146357,32.811,-1662.5888605541,-1672.850515231,-1682.925799735,-1540.8910201121
N=C1OC(=O)COC1=O,2.6101,58.13,-0.3011,-0.082,0.2192,1018.905,0.077291,26.096,-1307.1539577561,-1313.209419606,-1319.727355589,-1224.133262038
OC(C#N)C1(CN1)C=O,2.173,66.14,-0.2702,-0.0452,0.225,1104.1741,0.110694,31.797,-1500.2152592231,-1507.906009527,-1516.202933525,-1398.189198422
c1c(cn(n1)C2CC2)N,2.5569,81.02,-0.1897,0.0283,0.218,1309.3084,0.149563,31.429,-1748.991202273,-1759.756746677,-1769.83265869,-1627.005962709
Cc1nc(=O)onn1,4.2089,55.58,-0.2832,-0.1253,0.1579,820.93,0.070059,23.98,-1113.164570478,-1118.57871813,-1124.5042856171,-1038.813539104
Cc1ccc(c(c1)C)C,0.3279,95.15,-0.222,0.0105,0.2325,1337.9447,0.182515,35.205,-2146.505603593,-2159.2296035861,-2171.084503614,-2006.0126135831
C1C2C3CC22OCCC132,1.4648,78.68,-0.2451,0.0813,0.3263,892.4714,0.161353,27.944,-1855.4788520641,-1868.206617111,-1878.875525129,-1725.488480187
COC1(C#C)C(C)C1C,0.9183,86.63,-0.2316,0.0391,0.2707,1237.5921,0.178583,39.144,-2004.5203971811,-2016.4543633431,-2028.309263371,-1863.942693456
CC(=O)N(C)CCC=O,4.0046,78.19,-0.2404,-0.0234,0.217,1653.6696,0.167831,36.634,-1899.947904858,-1910.89668189,-1922.158585913,-1767.189590782
NC1=CNC(=N)N=C1F,4.9117,71.24,-0.191,-0.0446,0.1463,1099.0868,0.10257,29.242,-1410.863625204,-1418.394360713,-1426.098288706,-1314.382233927
[O-]C(=O)CC1C[NH2+]1,5.7371,53.84,-0.2533,0.0213,0.2746,801.0763,0.114635,23.818,-1332.140738627,-1340.44707526,-1348.152258271,-1240.024927463
N#CC1C2CC3NC3C12,5.5147,75.55,-0.242,0.0349,0.2769,961.9516,0.138833,28.119,-1726.3061244141,-1736.9825625401,-1746.465478548,-1609.8272763251
C#CCC1CNC1C#N,4.3317,78.62,-0.2545,0.0077,0.2622,1327.4988,0.135705,32.329,-1710.0159907741,-1719.555382592,-1729.0382986,-1595.201924062
CN=CNc1ncno1,3.863,74.88,-0.2402,-0.0223,0.2179,1369.4205,0.113391,28.649,-1465.908714684,-1474.117159913,-1482.413456402,-1363.274597662
N#CC12CN1C1CC2C1,4.8408,76.48,-0.2596,0.0156,0.2753,969.7943,0.138817,27.47,-1712.494023815,-1723.420838032,-1732.90375404,-1595.644945416
CC1C2OCC(O)C12O,0.7027,70.2,-0.2292,0.0663,0.2955,1032.0515,0.157849,34.447,-1792.3508191551,-1803.4420407301,-1814.110948748,-1663.894706783
COC1C2CC1(C)N2C,0.6412,84.39,-0.2108,0.0926,0.3034,1281.5484,0.192268,36.267,-1999.804667046,-2013.2998756001,-2025.747771633,-1851.629084349
CC(=O)CC1CCO1,3.3724,68.78,-0.2379,-0.0094,0.2284,1121.7722,0.152359,30.08,-1713.7038611671,-1724.296213087,-1734.3721251,-1594.887542053
N=C1OCC11CCO1,2.8319,62.16,-0.258,0.0048,0.2628,843.4323,0.119387,25.549,-1457.50887921,-1466.439587298,-1474.737138805,-1356.785527093
CC(C)(C#C)C#CCO,1.3109,86.91,-0.2528,0.0282,0.281,1679.3017,0.155007,39.198,-1869.923481735,-1879.8858146191,-1890.554722637,-1744.1273800141
[NH3+]C(C1CC1)C([O-])=O,5.0164,63.81,-0.2499,0.0172,0.2671,956.5696,0.142986,29.711,-1611.2015210351,-1621.2630003411,-1630.7465438581,-1497.9951323811
Cc1cc(oc(=O)n1)F,5.0399,64.96,-0.2633,-0.0708,0.1925,1109.1474,0.08725,27.899,-1411.6498939811,-1418.287684183,-1425.397988662,-1322.614524498
CCC12CC1C(C2)C=O,3.2194,84.24,-0.2445,-0.0194,0.2251,1466.1785,0.181318,34.424,-2030.8036116461,-2043.6524859301,-2055.506758449,-1889.9108984031
CCC(C)(CCO)C#N,3.1386,82.42,-0.2723,0.0408,0.313,1506.5356,0.191767,39.908,-2063.6104096751,-2076.1103889551,-2088.558284988,-1916.9402210691
CC(C)(C)C12CN1CC2,1.4918,88.12,-0.2272,0.0766,0.3038,1199.0661,0.216556,38.157,-2207.0006087381,-2222.2647651631,-2235.898653206,-2045.4791646291
CC1N2CC(O)C12C=O,1.7936,73.95,-0.2457,-0.0357,0.21,1096.903,0.146217,32.985,-1725.793449561,-1736.210098961,-1746.286010974,-1603.628742423
N#CCC12NC1C1OC21,5.6685,68.63,-0.2396,0.0155,0.2551,1128.9405,0.111772,28.396,-1502.083353516,-1510.707209703,-1519.004133701,-1399.427901188
CC12OC1C(C)(C)C2O,1.9152,78.14,-0.243,0.0832,0.3262,1134.9663,0.179718,37.221,-1973.0639985201,-1985.6442989521,-1997.49919898,-1831.280222497
CC1(C=CCC1=NO)C,0.4853,83.47,-0.236,0.0125,0.2485,1176.5616,0.169354,35.74,-1915.3250129031,-1927.2458013761,-1938.50707789,-1780.2066374781
Cc1[nH]c(c(n1)N)CO,2.806,78.37,-0.1769,0.0319,0.2088,1311.4826,0.148025,34.637,-1728.102055172,-1737.9740267601,-1748.049311264,-1606.978385465
CC1(CC1C#N)C#C,3.7186,73.55,-0.2644,0.0047,0.2692,1000.4628,0.117101,30.298,-1560.647513468,-1568.8164256301,-1577.113977137,-1460.8196166941
OC(C=O)C1CC2CN12,2.3932,72.11,-0.2431,-0.0386,0.2045,1244.9094,0.146912,31.356,-1719.5930331321,-1730.322182014,-1740.398094027,-1597.524334871
CC1CC1C#CC(N)=O,3.7934,86.1,-0.2465,-0.015,0.2315,1722.8254,0.146193,35.401,-1800.4274874941,-1810.1080688371,-1820.18398085,-1680.4747495811
COC1CC(=O)C(C)O1,2.3608,71.7,-0.244,-0.0237,0.2204,1171.9661,0.157651,33.426,-1827.6343952071,-1838.7463245791,-1849.4152325971,-1699.443719142
NC12CC3NC1(C#N)C23,5.0871,74.42,-0.2289,0.012,0.2409,990.9542,0.126126,29.466,-1586.059745441,-1595.614197475,-1604.504117478,-1476.032317381
N#CCN1CC1C1CN1,3.6496,76.82,-0.2414,0.0135,0.255,1234.59,0.148049,31.746,-1716.650015922,-1727.1488690011,-1737.224781014,-1594.980413385
c1c(non1)N,4.3899,40.64,-0.2516,-0.0343,0.2173,441.3213,0.062933,17.141,-849.660991198,-854.676670635,-859.41750113,-791.162092182
CC(CO)C1NC1C#N,4.0703,76.46,-0.2668,0.0109,0.2777,1437.6504,0.158557,35.149,-1800.130048228,-1810.866099709,-1821.535007727,-1672.647202315
CC(=O)C1(CC1)CO,2.1609,68.26,-0.2427,-0.0114,0.2312,963.5241,0.152159,32.164,-1716.1254183981,-1726.665687071,-1736.741599084,-1596.542910795
CC1CC2(C)C(C#N)C12,4.3535,83.93,-0.2729,0.0319,0.3048,1164.0393,0.170614,34.332,-1977.4233035431,-1989.5248146081,-2000.786718631,-1842.3275184421
NC12CN(C1)CC2C#N,4.6122,75.57,-0.2389,0.0278,0.2666,1029.0104,0.150609,30.484,-1736.815645146,-1748.000365562,-1758.076277575,-1613.603625487
CC1(C)C2CC3CC2C13,0.0845,88.6,-0.2662,0.0889,0.3551,1060.1399,0.207891,33.134,-2199.2609127321,-2214.7974080631,-2227.838300101,-2043.308610998
CC1CC2(O)CC12C#C,1.0413,84.23,-0.2137,0.0402,0.2539,1168.1416,0.15664,35.924,-1876.3610965661,-1887.3663494081,-1898.035257426,-1748.1980308971
COC1C(O)C1(C)C#N,4.5566,73.94,-0.2531,0.0242,0.2773,1214.7161,0.1451,35.434,-1740.0272362081,-1749.7253878031,-1759.801299816,-1618.864660943
CCC1CCCC1OC,1.0063,89.08,-0.2453,0.0769,0.3221,1448.3547,0.229187,37.942,-2297.9592933061,-2313.6394881981,-2327.866372246,-2131.5777919921
CN1CC1(C)C(=O)C#N,4.6418,75.86,-0.2536,-0.0883,0.1652,1219.2076,0.133062,33.98,-1680.937223714,-1690.0361042141,-1699.519020222,-1566.357217859
COC1(C)C2NC(=O)C12,4.7842,72.75,-0.2408,0.0092,0.25,1102.5208,0.146101,32.852,-1738.1484742621,-1748.6259920351,-1758.701904048,-1615.9172511701
CC1C=CC2OC2C1O,1.4064,75.34,-0.2448,-0.0053,0.2396,1026.3708,0.160142,32.134,-1855.5403479461,-1867.3318695651,-1878.0007775831,-1726.2546686761
COC1CCC(C)=C1,1.1883,78.9,-0.2335,0.0262,0.2597,1186.9578,0.176581,31.82,-1895.589854853,-1907.880246127,-1919.14215015,-1763.107017228
CN1CC2(C)C3C1CN23,1.2571,81.93,-0.2034,0.0849,0.2883,1071.6108,0.18385,32.281,-1960.2320669791,-1973.8791327111,-1985.734032739,-1817.2353160591
C1CC11OC2CC12,1.5784,61.05,-0.2252,0.0797,0.3049,651.4974,0.125002,23.486,-1446.352396699,-1455.989679921,-1464.287858937,-1347.128163583
CC1C(C)=CC2NC12C,1.4408,88.03,-0.2189,0.0221,0.241,1180.7594,0.193805,36.128,-2103.4302482881,-2117.1651652801,-2129.613061313,-1954.9283609111
Cc1cc([nH]c1C=O)N,4.3951,85.04,-0.1928,-0.0256,0.1672,1263.7407,0.136572,32.972,-1730.194797687,-1739.6620259701,-1749.144314469,-1614.948377274
OC1CC(C#N)C1C#N,5.0298,69.67,-0.2991,-0.0049,0.2942,1123.4741,0.112796,30.384,-1571.205979902,-1579.272608097,-1587.569532095,-1469.046259684
COCCC1(CC1)C#C,0.865,86.17,-0.242,0.0525,0.2945,1635.8083,0.179657,37.508,-2002.7991399941,-2014.9634019591,-2026.818301987,-1862.731601086
c1c[nH]c2c1C=CCO2,1.1462,78.93,-0.1716,0.0053,0.1769,1008.735,0.127634,27.576,-1700.3787075521,-1710.304017405,-1719.193937408,-1590.340611839
CC1CCC1CC(N)=O,3.3028,82.51,-0.2426,0.0351,0.2777,1514.5927,0.19345,37.223,-2071.9820072441,-2085.0705899661,-2097.518485999,-1925.5044639011
OC(CNCC=O)C#N,3.0252,71.41,-0.2719,-0.0467,0.2251,1924.7971,0.133926,33.695,-1635.3474398461,-1644.2392423761,-1653.7221583841,-1521.479656706
CN=C1N=CN=CN1C,2.571,80.94,-0.2213,-0.051,0.1702,1137.9658,0.137827,30.178,-1666.034512473,-1675.838713089,-1685.321629097,-1550.226471505
CCC#CC(=O)CC#C,4.026,87.37,-0.2572,-0.0505,0.2066,2007.5628,0.131591,35.773,-1761.4033302931,-1769.8928995541,-1779.375815562,-1649.6358197761
OC1C2C=CC1C2C#N,4.6894,73.61,-0.2623,-0.0299,0.2324,1037.8762,0.125857,28.642,-1662.1075611511,-1671.8477558491,-1680.737675852,-1552.309801385
O=CC1=CC2C3C1CN23,2.3119,77.34,-0.2419,-0.0661,0.1759,1021.3589,0.125893,26.551,-1654.0559931721,-1664.0603691591,-1672.950289162,-1544.16787211
CCOCCCCC#N,3.9539,85.52,-0.2599,0.0352,0.2951,2714.8762,0.192299,37.659,-2062.9527802431,-2075.5468858731,-2087.994781906,-1917.098980846
OC(C#C)C1CC(=O)C1,3.1868,74.77,-0.2418,-0.0183,0.2235,1342.4004,0.132646,34.024,-1715.1075988001,-1724.379044275,-1733.861960283,-1600.6781951051
C1C=CC(=NCCO)O1,5.0383,81.01,-0.2382,-0.0364,0.2019,1568.1114,0.148143,31.172,-1759.2547394771,-1769.87658432,-1779.952496333,-1637.845553175
CC(C#C)C(O)CC#C,1.8748,83.84,-0.2531,0.0359,0.289,1514.4664,0.154517,39.117,-1868.0353071541,-1878.1331819821,-1888.80209,-1741.4592117461
CC1CC(C1)(CO)CO,3.1972,82.01,-0.2432,0.058,0.3011,1390.956,0.204854,38.328,-2104.3188010321,-2118.397592956,-2131.438484994,-1949.9817074641
c1c(onn1)CO,3.1745,48.47,-0.2746,-0.0415,0.2331,703.8412,0.07826,21.361,-1068.270066582,-1074.189358979,-1080.115553975,-995.5675013511
CC1NC(=O)C=C1C,4.7081,71.82,-0.2366,-0.0198,0.2169,981.3791,0.142187,30.014,-1691.016273272,-1700.967938503,-1710.45148202,-1577.913423603
C(C#N)OC(=O)C=O,0.2528,54.1,-0.2883,-0.1061,0.1822,1222.7224,0.069586,25.642,-1190.4743067871,-1195.240865151,-1201.166432638,-1117.697695494
C1CC(O1)C1=NC=CN1,2.8714,74.62,-0.2165,0.0266,0.243,1192.4243,0.138869,27.861,-1701.309303399,-1711.690812295,-1721.173728303,-1585.646844519
C(C1CN1)C1=CON=N1,4.2088,70.66,-0.2491,-0.0419,0.2072,1316.0496,0.125053,28.069,-1544.179167272,-1553.543484079,-1562.433404082,-1435.167676283
CCN1N=CC(=N)N=N1,3.6673,80.32,-0.2375,-0.0685,0.169,1233.3804,0.124804,29.534,-1498.970281367,-1508.02335371,-1516.913273713,-1389.884116807
CC12CC1(O)CC2,1.0365,64.6,-0.2387,0.0827,0.3214,701.3287,0.147743,27.719,-1597.043035468,-1607.632249843,-1617.11579336,-1485.2115190331
C1C2OCOC1C=C2,1.772,63.1,-0.2547,-0.0101,0.2446,688.5307,0.134184,23.678,-1582.197427546,-1592.872610654,-1601.763158166,-1473.605112569
CC12OC1C1(CO)OC21,2.9801,68.3,-0.2481,0.0413,0.2894,1181.0261,0.132963,32.057,-1624.6578240311,-1634.4218640711,-1643.9047800791,-1509.1290245681
OCC1(O)CC2CC12,2.0738,67.28,-0.2389,0.0616,0.3004,921.1594,0.153504,30.542,-1687.046651338,-1698.141010458,-1708.21754998,-1566.561158284
CN=C1N=NNC=C1C,4.4429,84.02,-0.2109,-0.0496,0.1613,1165.4957,0.135697,31.826,-1628.482491386,-1637.998665371,-1647.481581379,-1513.460091686
CC1OC2C1COC2=O,5.147,67.24,-0.2512,-0.0067,0.2445,1009.8855,0.136954,28.705,-1700.0059672061,-1710.3247252021,-1719.80764121,-1584.0322638621
CC1(O)CC1(C)CO,2.7535,71.41,-0.2517,0.0698,0.3214,1045.5099,0.174193,36.147,-1827.311855581,-1839.042508827,-1850.305040359,-1694.530323672
CC1(C=O)C=CCC1=O,2.5011,74.3,-0.2459,-0.0464,0.1995,1048.6055,0.133803,31.882,-1762.4067171841,-1772.0013297941,-1781.484245802,-1647.578845274
Cn1cc(nn1)N2CC2,2.9339,77.25,-0.2382,0.0016,0.2398,1293.4332,0.137182,29.33,-1620.588428166,-1630.563938739,-1640.046854747,-1505.379658293
O=CC1OC1C1CCC1,3.0341,77.52,-0.2585,-0.0421,0.2163,1321.9884,0.158183,31.663,-1844.025557796,-1855.448104123,-1866.116384632,-1716.053254863
OC12C3CN(C13)C2=N,1.863,62.56,-0.2415,0.0156,0.257,731.0969,0.107895,25.048,-1361.831954471,-1370.2970508811,-1378.001606383,-1266.763085953
CN1CC2OC(C1)C2O,2.3732,74.95,-0.1943,0.0619,0.2562,1039.4513,0.171914,32.078,-1852.690829577,-1865.273012536,-1876.53428905,-1716.645623359
CC1=CC(=N)NN=C1O,2.6042,78.05,-0.1978,-0.0442,0.1535,1158.8715,0.12571,31.09,-1594.608300548,-1603.746086606,-1612.6360066091,-1484.8532113941
COCc1c[nH]cc1N,1.2867,80.36,-0.1728,0.0523,0.2251,1365.0407,0.160252,34.528,-1824.850765283,-1835.8911586291,-1846.560066647,-1696.3921428751
CC(O)C1CC(C1)C#N,4.4649,80.33,-0.2772,0.0287,0.3058,1556.7888,0.170299,35.216,-1931.4181087171,-1943.1908050661,-1954.452709089,-1796.998150809
C1CC1N2CCNC2=O,3.6811,76.26,-0.2267,0.0645,0.2912,1168.4334,0.16191,30.928,-1834.4077273531,-1846.101985077,-1856.770265586,-1705.598954923
c1cnc(nc1)CC=O,4.226,74.89,-0.2493,-0.0494,0.1999,1276.586,0.113658,27.222,-1604.0717637771,-1612.6083962131,-1620.905320211,-1501.962244279
OC1CC1CCOC=N,4.6766,79.2,-0.2564,0.0261,0.2824,2029.0617,0.1692,35.46,-1858.0880344861,-1869.448457422,-1880.710361445,-1725.162175507
c1c(cc(nc1F)F)O,3.9218,59.71,-0.2602,-0.017,0.2432,1097.1184,0.077288,26.131,-1333.6906858571,-1340.098180256,-1346.61548873,-1250.26775687
C#CC1=CC(=O)NCC1,4.1069,83.53,-0.2441,-0.0595,0.1845,1248.1049,0.125399,30.648,-1688.810579137,-1697.967190465,-1706.857110468,-1579.8122658371
OC1CN2CC12C1CO1,1.1456,71.33,-0.2441,0.0578,0.3019,1137.773,0.147315,31.066,-1699.675269963,-1710.5211355191,-1720.597047532,-1577.335487814
O=CC1(C#C)C2CCN12,1.5484,77.45,-0.2473,-0.0459,0.2014,1061.0914,0.122163,31.133,-1623.4806171471,-1632.5129816931,-1641.402901696,-1514.5230919321
OC12C3C1C1=CCN3C21,2.69,81.09,-0.2311,-0.052,0.1791,1133.3046,0.123145,30.457,-1635.7120225751,-1644.9520926001,-1653.842012603,-1526.5235740481
OC1CCCC(=C1)C#N,3.8953,80.87,-0.2659,-0.0421,0.2238,1307.7609,0.149015,31.917,-1823.2757176931,-1833.960313436,-1844.036225449,-1701.2183145941
CCC(C#C)C(=O)C=O,0.8933,75.6,-0.251,-0.0987,0.1523,1303.2781,0.131352,35.216,-1727.0723129031,-1735.7720976791,-1745.255013687,-1613.5986054151
CN1C2CC(O)C(=O)C12,1.8814,71.83,-0.2333,-0.036,0.1973,1002.287,0.147775,31.506,-1742.9275828061,-1753.732032768,-1763.807944781,-1620.461043839
CCC1=CCCC2CC12,0.2193,92.16,-0.2205,0.0279,0.2483,1326.0874,0.207677,34.645,-2223.086801953,-2237.9675503791,-2251.007814908,-2068.4742319341
CCC(O)CCC(N)=O,2.2808,79.93,-0.2441,0.036,0.2801,1986.2325,0.191873,40.023,-2028.6989464601,-2041.153745092,-2053.601641125,-1882.540805198
OC1C2CC1CC(O)C2,2.4281,77.27,-0.2447,0.0731,0.3178,1086.435,0.184676,33.114,-1981.29064151,-1994.867426234,-2006.722326262,-1838.512263722
COCC(O)C(=O)C#N,2.767,67.72,-0.2778,-0.0994,0.1784,1294.4164,0.120908,33.638,-1572.3932269301,-1580.331843289,-1589.2211357831,-1465.18331428
CCc1nc(no1)C=O,4.6135,69.58,-0.274,-0.0816,0.1923,1398.1219,0.111796,28.876,-1523.6018921441,-1531.6490675601,-1539.945364049,-1421.833737542
COCC(OC)C1CO1,1.8625,76.61,-0.2442,0.0862,0.3305,1502.9588,0.179314,36.346,-1901.6440616851,-1913.631993621,-1925.486893649,-1761.72524241
NC1(CCC=C1)C#N,4.697,70.49,-0.2524,-0.0075,0.2448,894.8554,0.131971,28.54,-1600.988184551,-1610.407094641,-1619.297642153,-1493.981584817
NC1CNC1(C#N)C#N,3.7724,71.53,-0.2677,-0.029,0.2387,1061.9844,0.113421,31.356,-1506.782768417,-1514.672439074,-1522.969363072,-1404.359494419
C#CCCC1CCCC1,0.9367,92.0,-0.2566,0.059,0.3156,1843.4606,0.206181,36.325,-2209.002989957,-2223.2888598511,-2236.32912438,-2055.838083201
CC1OCC11NCC1=O,2.848,72.64,-0.2461,-0.0356,0.2105,1110.937,0.146405,31.737,-1733.102674393,-1743.649218156,-1753.725130169,-1611.2322689761
c1c(onc1N)CC=O,3.4009,70.27,-0.2365,-0.0368,0.1997,1421.0555,0.111986,30.061,-1517.03438295,-1525.069635695,-1533.366559693,-1415.304506397
ON=C1C2CC2OC1=O,3.9659,67.34,-0.2595,-0.061,0.1985,1033.5607,0.100993,27.713,-1432.2579170501,-1440.1507252521,-1447.854653245,-1335.6014507621
C1C=C(COC1=O)C#N,1.9418,71.23,-0.2816,-0.0629,0.2187,1242.9053,0.101482,27.825,-1534.5807896081,-1542.065089451,-1549.768389935,-1439.464230406
OC1CN2C1=NOC2=N,2.9052,65.56,-0.2348,-0.0164,0.2184,1059.2446,0.101653,27.511,-1365.471506671,-1373.291523829,-1380.994824313,-1268.6236501381
CC1CC(O1)C#CC#C,1.9373,92.96,-0.244,-0.0258,0.2181,1833.1385,0.133612,33.542,-1744.203308603,-1753.5017369651,-1762.984652973,-1630.270264527
CC1CC(O)C11CO1,2.665,67.48,-0.2467,0.0634,0.3101,941.9372,0.152592,30.747,-1691.0250583981,-1701.9280272731,-1712.004566795,-1570.8621049701
COc1ccc([nH]1)C=O,5.6832,80.73,-0.2046,-0.0322,0.1724,1374.7669,0.124217,30.599,-1649.8818033041,-1658.771095798,-1667.661015801,-1541.198499522
CCCC1CCC1(C)C,0.058,96.46,-0.2731,0.0812,0.3543,1693.3417,0.250816,41.554,-2472.4450733551,-2489.5616363481,-2504.974512406,-2292.4886698441
CC1NC1(C)C(C)=NO,1.0828,82.92,-0.2364,0.0045,0.2409,1378.6609,0.179527,38.847,-1905.321264425,-1917.2753108751,-1929.130210903,-1764.5377377481
COCC1=CC(C)CC1,1.1299,90.22,-0.2247,0.0338,0.2585,1716.8921,0.205075,36.5,-2169.9838528281,-2184.1216305981,-2197.162522636,-2016.2993686201
Cn1cc2c(n1)ocn2,2.2904,70.72,-0.2314,-0.0174,0.214,1044.3843,0.104021,25.219,-1463.064216387,-1471.172260176,-1478.876188169,-1367.196528912
CC1(C2CC2)C2CCC12,0.214,89.91,-0.2393,0.0887,0.3281,1299.5949,0.206491,34.949,-2187.657016304,-2202.5948680491,-2215.635760087,-2032.8932166161
C1C2CCCCC1C=C2,0.1534,88.69,-0.2331,0.0258,0.2589,1045.2606,0.210844,31.554,-2234.083269669,-2249.8958689601,-2262.936760998,-2077.92075242
C1C2=CC3C=C1C1C2N31,1.8077,74.91,-0.2067,-0.1232,0.0835,710.7268,0.126384,24.836,-1597.9359807751,-1608.6343817161,-1617.524301719,-1487.1065962131
Cc1cc(c[nH]1)CC=O,4.1244,82.07,-0.2025,-0.0088,0.1937,1523.2495,0.146998,32.713,-1835.515908247,-1845.7210871141,-1855.796999127,-1715.0919110751
c1c(c(on1)C(=O)N)N,0.9326,68.26,-0.2205,-0.0429,0.1775,1077.3805,0.101893,30.164,-1421.468527304,-1428.751396758,-1436.455324751,-1325.110127791
CC1(OCC2(O1)CC2)C,0.7087,78.8,-0.2373,0.0875,0.3248,1160.9768,0.180482,35.327,-1987.3762237921,-2000.287221467,-2012.142121495,-1845.8484714411
OC1C2CC3COC2C13,1.5127,73.21,-0.2314,0.0727,0.304,952.4221,0.162917,28.243,-1854.0945672101,-1866.782171681,-1877.451079699,-1723.8362489901
ON=C1C2CC1C2C#N,4.2383,74.19,-0.2534,0.0129,0.2663,1096.4489,0.112735,29.099,-1505.5873637721,-1514.0788155601,-1522.375112049,-1402.8340200401
O=C1CC2OC=NC12,3.169,58.08,-0.2459,-0.0395,0.2064,754.6103,0.096523,22.737,-1358.125258808,-1365.8831525751,-1372.994712072,-1269.9978948481
C1C2C3OCOC1C23,1.6854,62.29,-0.2369,0.0834,0.3203,703.7231,0.133679,23.532,-1558.50645276,-1569.13645522,-1578.027002732,-1450.067249979
CC(=O)C1N2CC1(C)C2,3.8907,80.33,-0.2323,-0.0218,0.2105,1163.131,0.16954,33.733,-1889.380653298,-1901.50287216,-1912.764776183,-1754.491318658
CC1(C)C2OC3CC2C13,1.5138,81.43,-0.2356,0.0875,0.3231,1012.4095,0.183405,31.936,-2015.4290136371,-2029.270607159,-2041.125507187,-1872.5558819901
C(COCC#CC#N)O,4.7961,80.74,-0.2772,-0.0566,0.2206,2169.0975,0.122444,33.091,-1601.9852963521,-1610.058199637,-1618.94811964,-1495.101688382
CC1=CCCC(=NO)C1,0.6981,85.36,-0.2345,0.0158,0.2502,1330.8693,0.170967,34.283,-1920.1637348021,-1932.3179566231,-1943.579860646,-1785.0277891251
OCC1NC1CCC#C,2.0986,82.16,-0.2492,0.0539,0.303,1864.5953,0.169623,36.36,-1884.924711889,-1896.375496121,-1907.637400144,-1751.417152067
C1C2CC3OC2C1CO3,1.7055,72.42,-0.245,0.0757,0.3207,859.6894,0.163846,26.713,-1866.5594059861,-1879.548214777,-1890.217122795,-1736.019963734
CC12CC1(O)CC2C#N,5.0175,76.94,-0.2622,0.0312,0.2933,1133.2096,0.146572,33.493,-1794.4015185671,-1804.8256980751,-1814.901610088,-1672.409376404
c1cn[nH]c1CCO,2.4235,66.64,-0.2342,0.0241,0.2583,1178.5003,0.132473,27.678,-1549.36364663,-1558.687802861,-1567.578350373,-1442.8672117131
C#CC12CC3CC1CC23,0.7634,86.15,-0.2422,0.0432,0.2854,1006.7583,0.161327,29.798,-1926.773287099,-1939.2519310731,-1949.920839091,-1797.2560570081
Cc1ccn(c1)C(=O)N,3.0187,78.45,-0.2151,-0.0072,0.2078,1305.5005,0.137083,32.033,-1740.5330084621,-1750.270693124,-1759.753609132,-1624.9960513821
O=C1OC23CC4C2CC134,4.1048,69.55,-0.2571,-0.0149,0.2422,870.189,0.113025,25.525,-1533.4079752871,-1542.8243753411,-1551.121299339,-1429.740978451
CC(CC1CC1O)C#C,2.0469,85.12,-0.2526,0.0595,0.3121,1605.9917,0.179763,38.252,-2005.9988083851,-2018.1925632731,-2030.046835792,-1865.7819223351
OC1C2CCC3(CO3)C12,2.7284,73.97,-0.2516,0.068,0.3196,999.9556,0.160353,30.94,-1844.5677255721,-1856.6202909351,-1867.289198953,-1715.183527389
CCC12C3C1C1CC3C21,0.2798,85.68,-0.229,0.093,0.3219,1135.6333,0.183933,30.816,-2049.076046217,-2063.0092560531,-2074.863528572,-1906.7683001791
CC1=N[N-]C(N)=[NH+]C1=N,5.1973,78.93,-0.2198,-0.0372,0.1826,1146.2372,0.125794,31.459,-1542.947994614,-1551.997929412,-1560.887849415,-1432.879778469
CC1CC2=C(N)C=NN12,3.0695,80.78,-0.188,0.0372,0.2252,1191.3758,0.149664,31.28,-1742.881774649,-1753.6128060581,-1763.688090562,-1620.6135285261
CC1=CC(C=O)C2OC12,3.4919,75.4,-0.241,-0.0314,0.2097,1203.5278,0.134731,30.435,-1735.6371832441,-1745.5719057321,-1755.0548217401,-1620.3876252861
CCC1(CCOCC1)C,1.3284,88.14,-0.2417,0.0749,0.3167,1344.0535,0.230219,37.702,-2300.6236965201,-2316.8717870571,-2331.098671105,-2132.3559031521
CC(C)C12CC1CC2C,0.3587,92.37,-0.2413,0.0794,0.3206,1311.3454,0.228191,38.891,-2332.0480922221,-2347.9824282591,-2362.209312307,-2164.6130032971
C1C(C(=O)N1)(CO)CO,4.9233,68.22,-0.2508,0.0176,0.2684,1069.442,0.148061,33.048,-1705.8022678391,-1716.217662221,-1726.293574234,-1583.434247785
C#CCc1[nH]cc(n1)N,2.468,77.62,-0.1821,0.0376,0.2197,1373.5618,0.124905,32.44,-1632.510471657,-1641.254809572,-1650.144729575,-1524.053698624
CC1COC(C)(C)CO1,0.0778,82.16,-0.2301,0.0879,0.318,1268.5898,0.204816,37.383,-2122.2448506351,-2136.680067671,-2149.720959709,-1967.009791688
CCC1COC(CO)C1,2.9577,81.92,-0.2442,0.0756,0.3198,1654.795,0.206252,36.284,-2119.2717129931,-2133.548170252,-2146.5890622901,-1965.321164969
c1cnccoccn1,0.8799,77.74,-0.2096,-0.0467,0.1628,978.547,0.113,28.19,-1539.984897116,-1548.556670056,-1556.853594054,-1437.230298366
C1CCC(C1)(CC=O)O,3.5905,78.31,-0.2389,-0.015,0.2239,1342.6862,0.181396,35.191,-2003.3086773021,-2015.9843591021,-2027.838631621,-1862.694578055
C1CC23N=COC2CC13,1.4927,75.11,-0.2339,0.014,0.2479,957.0092,0.150301,27.47,-1794.881562952,-1806.6360615401,-1816.711973553,-1671.525843732
CC(C)NC(=O)NC,3.4016,73.61,-0.2369,0.0651,0.302,1329.0091,0.175727,35.728,-1820.572408921,-1831.919026659,-1843.181558191,-1688.823756826
CC1CC(O1)C(N)=O,2.9761,64.61,-0.2332,0.0316,0.2648,1065.2574,0.141739,30.317,-1616.3081892771,-1626.154432996,-1635.637976513,-1503.3691194571
Cc1cnoc1CO,2.1127,63.47,-0.248,-0.0133,0.2346,932.5102,0.11885,27.571,-1471.246933747,-1479.6957149231,-1487.992638921,-1371.083319658
CC1(O)COC1C#N,3.7986,61.61,-0.2756,-0.0054,0.2702,890.5595,0.117197,29.204,-1467.7165681131,-1475.984626697,-1484.282178204,-1367.44878753
CC1OCC1COC=O,3.4148,73.32,-0.2572,0.0032,0.2604,1559.5164,0.157539,32.973,-1811.0330171031,-1821.9322209241,-1832.601128942,-1683.8827509601
O=CC12CC3C(O1)C23,2.493,61.1,-0.2461,-0.045,0.201,774.5189,0.106263,24.199,-1418.3849480781,-1426.791686151,-1434.496241653,-1324.2893460191
CC(C)C1=NCCCO1,1.8529,84.06,-0.2376,0.0324,0.27,1349.1116,0.194957,35.163,-2072.320862104,-2085.9679278361,-2098.415823869,-1924.332277089
CC1OC11CCC1O,1.9511,68.45,-0.2503,0.0601,0.3104,964.095,0.152157,31.027,-1694.2655148741,-1705.031059278,-1715.1075988,-1574.302736817
COC(C)(C=O)C#C,1.3229,67.95,-0.247,-0.0419,0.2051,955.344,0.125317,33.127,-1558.251056597,-1566.5078200191,-1575.398367531,-1452.7310256841
c1c(nc(o1)CC=O)O,1.9293,65.96,-0.2256,-0.0384,0.1872,1369.2495,0.099948,28.709,-1474.1987360831,-1481.506078388,-1489.210006381,-1379.3124726841
N#CCN1CC2CC12,4.4896,69.04,-0.2327,0.0247,0.2574,1018.5607,0.13124,26.756,-1563.4386735,-1573.148747766,-1582.039295278,-1456.323514709
CC1CCC2=C1NC=C2,1.7243,86.26,-0.188,0.0495,0.2375,1148.0673,0.174326,31.441,-2009.87995155,-2022.6980778931,-2033.959981916,-1874.0932790401
CC1CCC2OC12C#N,4.3342,76.16,-0.2845,0.0046,0.2891,1095.0784,0.148264,31.193,-1811.9680055131,-1822.8308138121,-1832.906725825,-1689.5629624281
Cn1c(nc(=O)nn1)N,8.6373,68.82,-0.2358,-0.065,0.1708,1066.0363,0.101193,29.425,-1355.65789342,-1363.011671391,-1370.715599384,-1259.164579472
NC(C#N)C(O)C1CN1,3.0444,72.15,-0.2615,0.0073,0.2688,1305.552,0.147682,34.678,-1679.228516707,-1689.219715005,-1699.295627018,-1557.515616049
OCC1OC1CN1CC1,1.5826,76.35,-0.2396,0.0759,0.3155,1605.0657,0.169801,34.055,-1832.8276596911,-1844.678794665,-1855.940698688,-1698.65431282
CCC1CC(=O)C=C1,3.722,74.9,-0.2349,-0.0432,0.1917,1137.3805,0.154094,29.333,-1790.933903833,-1801.9479418011,-1812.024481323,-1671.4599552871
C1CC1CCC2COC2,2.0043,85.84,-0.2414,0.0803,0.3217,1889.6126,0.206055,34.669,-2141.6875894911,-2156.146651869,-2169.187543907,-1988.3243898911
O=C1OC2CC2C11CO1,4.4767,65.0,-0.2679,-0.0159,0.252,951.3213,0.112831,27.08,-1559.0981937471,-1568.0533746861,-1576.350298684,-1455.839077761
CN=C1NN=CC(N)=N1,4.1399,80.65,-0.2005,-0.0493,0.1513,1194.1836,0.125913,31.313,-1540.933063215,-1549.757722282,-1558.647014776,-1431.59275751
OC1CNC2=C1N=NN2,5.372,67.43,-0.2185,0.0029,0.2214,1008.4741,0.115458,27.888,-1450.7129567401,-1459.3832485931,-1467.680172591,-1347.392972381
COC1(C)C2C3NC3C12,2.2858,78.63,-0.1982,0.065,0.2632,1059.8901,0.169258,33.787,-1855.7085203581,-1868.04409228,-1879.305368794,-1720.0630373731
CN1C2CC2(CO)C1=O,3.2155,73.35,-0.2359,0.0097,0.2456,1159.6066,0.146718,32.903,-1741.1598899531,-1751.416524558,-1761.492436571,-1619.561823442
NC1(CC[NH2+]C1)C([O-])=O,4.7679,70.55,-0.2443,0.0268,0.2711,1064.7548,0.162094,32.208,-1786.534438234,-1798.0812313431,-1808.750139361,-1657.279506905
CC1CCC(=O)N1C=N,5.4234,78.9,-0.2339,-0.0127,0.2211,1164.5217,0.160233,32.498,-1846.133360527,-1857.4887633911,-1868.157671409,-1717.4783278021
CC(C=O)C1CCC1O,3.8245,79.26,-0.2377,-0.0117,0.2261,1347.3687,0.180485,36.105,-1986.051552293,-1998.477485511,-2010.332385539,-1845.306931174
O=CC1CC2OC2C=C1,1.9971,74.3,-0.2547,-0.0348,0.2199,1213.8589,0.136079,29.178,-1733.0750639971,-1743.23255218,-1752.715468188,-1618.245937069
CCC12CC(OC1)C2C,1.7502,84.7,-0.2342,0.0809,0.3151,1196.2818,0.206469,35.106,-2157.4851285661,-2172.3188138171,-2185.359705855,-2002.3931416711
CC#CC12CC1OC=N2,1.6216,78.99,-0.2324,0.0109,0.2433,1362.2861,0.123856,30.013,-1656.8107576821,-1665.8199043951,-1674.709196889,-1549.0505196391
OC1C2COC1C2C#C,1.1383,73.92,-0.2449,0.042,0.2869,1071.9682,0.136393,30.431,-1697.295128326,-1707.654046898,-1717.136335397,-1581.088619143
CCC(O)C1CC2OC12,3.0441,78.24,-0.2506,0.0659,0.3165,1396.4136,0.181063,35.109,-1961.51155783,-1974.3001912501,-1986.155091278,-1820.217238827
OC1C2C3CCC1OC23,0.9162,72.45,-0.221,0.0638,0.2848,902.5539,0.1628,28.954,-1860.4926489741,-1872.9807055831,-1883.648986092,-1730.499139552
CC(C)(C#N)N1CCC1,3.1815,82.85,-0.2337,0.0369,0.2706,1183.8859,0.18177,36.043,-1989.039750151,-2001.631345745,-2013.486245773,-1847.479994841
OCCC(CO)C=O,2.3036,64.82,-0.2443,-0.0217,0.2226,1298.625,0.150778,33.545,-1656.748634291,-1666.5045167141,-1676.581056236,-1538.458795228
Cn1ccc(cc1=O)F,4.0026,71.91,-0.2203,-0.0349,0.1855,1140.1047,0.113034,28.757,-1590.1667918461,-1598.6582436341,-1606.9551676321,-1487.59166067
O=C1C2C3CN1C23,4.1984,53.22,-0.2466,-0.0013,0.2453,533.2622,0.091447,19.342,-1215.275972503,-1222.818630683,-1229.337821684,-1135.335718466
CN=c1[nH]cc(o1)C=O,4.7734,78.41,-0.2113,-0.0559,0.1553,1284.3399,0.111867,30.0,-1532.60288124,-1540.483766771,-1548.780690769,-1431.772852593
O=C1CCC2CN2C=C1,3.8311,81.43,-0.2276,-0.0445,0.1831,1097.6018,0.149534,29.643,-1799.151761697,-1810.345267239,-1820.421179252,-1676.5910963801
COC(=O)CCCC#N,5.3904,73.88,-0.2826,0.0043,0.2868,2052.7602,0.1457,34.268,-1784.5577848841,-1794.082116486,-1804.158028499,-1664.969002191
CC(=O)C12CC1(O)CC2,2.7691,77.54,-0.2261,-0.016,0.2101,1094.7464,0.157478,33.912,-1860.6865492551,-1871.9647685121,-1882.63367653,-1732.2894227291
CC1CN(C=O)C1(C)C,4.5106,84.22,-0.2351,0.0334,0.2685,1287.6103,0.19225,37.481,-2068.626716621,-2081.744792266,-2094.192688299,-1921.327763997
CN=COCCN1CC1,4.0046,84.45,-0.2342,0.039,0.2732,1664.7687,0.180935,35.352,-1912.203783137,-1924.575750581,-1936.430650609,-1771.752208721
CN1C2C(O)CC12C=O,2.7836,74.67,-0.2443,-0.0282,0.2161,1162.6993,0.145972,32.971,-1722.8642375491,-1733.295319656,-1743.371231669,-1600.683215177
CC1CC2NC2C=C1C,1.5257,88.6,-0.2245,0.0204,0.2449,1238.1813,0.1958,34.439,-2100.11574575,-2114.2315607051,-2126.679456738,-1951.4651387401
OCC1OC2CC12C=O,0.9719,70.2,-0.2572,-0.0374,0.2198,1251.196,0.134273,31.375,-1659.6050552591,-1669.3458774661,-1678.828793474,-1544.282706257
CC12CC3(C)C1OC23C,1.6941,83.16,-0.2235,0.0849,0.3084,1071.4969,0.179973,35.478,-1997.6692539191,-2010.6122545531,-2022.467154581,-1855.6909501061
CC12CC3(C)COC1C23,1.6431,81.85,-0.2212,0.0901,0.3113,1077.001,0.182902,33.005,-2027.6761067901,-2041.2177510101,-2053.072023529,-1885.111082062
C(C(=N)NC(=O)CO)O,3.129,68.28,-0.2705,-0.0367,0.2338,1678.2499,0.134557,34.105,-1606.0289643481,-1615.033090989,-1624.516006997,-1491.335379364
CC(O)C12CC1NC2=O,2.9437,72.26,-0.2451,0.0075,0.2527,1134.0522,0.146858,33.132,-1745.4118909371,-1755.8988213451,-1765.974733358,-1623.2867168661
COC(C#N)C(N)=NC,4.1569,76.16,-0.245,-0.0037,0.2413,1387.9382,0.145457,36.34,-1702.367283573,-1711.783056118,-1721.858968131,-1581.472654651
Cc1nc2c(o1)cc[nH]2,1.0001,75.84,-0.193,0.0068,0.1998,1083.1674,0.115157,27.47,-1596.2774744881,-1605.0864458301,-1613.383369828,-1493.01333843
CC1(C)OC2C(O)C2O1,2.1847,70.37,-0.2297,0.0666,0.2963,1040.7858,0.157376,33.621,-1798.322194799,-1809.8131396071,-1820.4820476251,-1669.116836681
CC#CC(CO)CC#N,4.705,82.25,-0.2572,0.015,0.2722,1702.998,0.14529,36.065,-1794.5000374801,-1803.8179186211,-1813.893830634,-1675.5826894171
CC12C3C4C(C13)N24,1.7976,59.57,-0.2115,0.0705,0.282,560.4801,0.113453,21.871,-1350.51231962,-1359.4894633741,-1367.194646385,-1257.612749715
CCC1OC(C)CC=C1,0.9549,88.6,-0.2409,0.0243,0.2652,1393.6506,0.205544,36.384,-2178.499777467,-2192.952564755,-2205.993456793,-2023.990118924
CC1OC(C)(C)C2OC12,1.9902,78.02,-0.2495,0.089,0.3385,1115.3852,0.180593,35.329,-1988.6839525481,-2001.615030511,-2013.469930539,-1846.645407871
CC1NC(=O)C(CO)=C1,2.6711,75.95,-0.2415,-0.0172,0.2243,1299.3771,0.147204,33.604,-1781.4076897041,-1791.560785324,-1801.636697337,-1659.970893006
CN1CC(=O)CCC1=O,1.1141,73.26,-0.2454,-0.0307,0.2147,1189.8957,0.147917,31.618,-1790.175245452,-1800.709239035,-1810.785151048,-1668.366335917
C(C=O)NC(C=O)C=O,1.1822,68.46,-0.2563,-0.0664,0.1899,1632.6167,0.119679,32.632,-1575.331224068,-1583.3457690161,-1592.235689019,-1468.460166278
C1CC1C1CC=CCO1,0.9812,84.4,-0.2408,0.026,0.2668,1337.3708,0.183679,32.421,-2033.9160562861,-2047.3384737961,-2059.193373824,-1892.1718133301
CC1C(C#N)N1CCO,3.0856,77.3,-0.2576,0.006,0.2636,1357.8363,0.158222,34.8,-1800.704846472,-1811.506158889,-1822.175066907,-1672.9458965991
N#CC1C2CC2N2CC12,2.8993,74.33,-0.2483,0.0314,0.2798,979.101,0.13841,28.164,-1721.181258411,-1731.8501664291,-1741.333082437,-1604.723745628
C1CC11C2C3CN2C13,1.6477,73.61,-0.2248,0.0862,0.311,838.9354,0.143244,25.295,-1623.1681176651,-1634.4212365621,-1643.904780079,-1508.4557074111
CC12C3CC(=CC1=O)N23,3.6195,77.11,-0.2427,-0.073,0.1697,928.942,0.124147,28.299,-1632.2287201161,-1641.9262442021,-1650.816164205,-1522.4397454761
CC1C2N1C(C#N)C2=O,5.8105,71.49,-0.2691,-0.0538,0.2153,1100.5214,0.11172,29.579,-1548.6652291131,-1556.9251300801,-1565.222054078,-1446.166026526
CC(C)C1CO1,1.7161,56.23,-0.2618,0.0883,0.3501,620.6879,0.142058,24.967,-1452.847114849,-1462.724106509,-1471.615909039,-1350.047335451
CCC12OC1CC2OC,2.5047,79.43,-0.2441,0.0752,0.3193,1274.7844,0.180224,35.241,-1959.8549340701,-1972.44276461,-1984.297664638,-1818.898214909
c12c([nH]nn1)nc([nH]2)N,4.8053,67.53,-0.2054,-0.0024,0.203,1016.4845,0.093653,26.17,-1297.346619595,-1304.67278717,-1311.783091649,-1205.963111434
CC#CC#CC#CCO,1.2051,119.55,-0.2221,-0.0449,0.1772,2916.3291,0.110031,33.981,-1619.246186415,-1626.0446189211,-1634.34091541,-1521.485304287
CC1OCC(CO)C1=O,2.1187,71.08,-0.254,-0.0399,0.2141,1225.883,0.158774,33.146,-1824.3926837131,-1835.6389000111,-1846.307808029,-1695.993047151
Cn1cncc1C(=O)N,1.2391,73.42,-0.2361,-0.0222,0.2139,1114.8571,0.126359,30.629,-1625.917862103,-1634.849825209,-1643.739745212,-1516.785261877
OCCC1(O)CNC1=O,2.5463,68.78,-0.2461,0.016,0.2621,1279.9759,0.14587,35.041,-1704.2322403211,-1714.017615667,-1724.09352768,-1582.955458418
OC1C2OC1C2NC=O,2.8423,67.31,-0.2629,0.0153,0.2782,1322.641,0.123926,29.713,-1537.9122348891,-1547.139127225,-1556.028419719,-1428.990477687
CCC1C(C#N)C2CN12,2.4968,78.88,-0.2538,0.0189,0.2727,1183.5131,0.159723,32.32,-1847.448619391,-1858.881205862,-1869.55011388,-1718.9579940241
N=COC(=O)COC=O,3.3823,63.14,-0.2885,-0.045,0.2435,1642.9675,0.098141,30.145,-1424.3199282001,-1430.993486415,-1438.697414408,-1329.85472334
CC1CC(O1)C(C)=O,1.8617,68.35,-0.2325,-0.0154,0.2171,1111.7841,0.151288,31.115,-1717.3942415961,-1727.829088757,-1737.905628279,-1598.788137997
OC1C2OC1C2OC=O,2.6895,63.7,-0.2759,-0.0061,0.2698,1340.2806,0.111002,28.589,-1470.8051674111,-1479.238260862,-1487.53518486,-1368.517435357
CC12CC(O)(C#N)C1O2,4.6506,69.76,-0.2723,0.0063,0.2785,1119.4218,0.121792,32.295,-1607.8368177771,-1616.631356412,-1625.5212764151,-1498.806501518
OC1CC23NC4C2OC134,2.6662,68.51,-0.2216,0.0428,0.2643,860.5743,0.124099,27.617,-1504.7295589691,-1514.764055388,-1523.653975391,-1394.2522069561
C(=N)NC(=O)C(F)(F)F,4.8081,51.68,-0.2664,-0.0457,0.2206,1213.599,0.073483,28.929,-1189.917706304,-1195.2295699891,-1201.7475059721,-1108.5661845261
CC1C2C3CC1(O)CN23,1.4189,76.16,-0.2266,0.0624,0.289,955.9438,0.173224,31.286,-1923.1707579301,-1936.2116499681,-1947.473553991,-1786.5758538281
CC(C)(C1CN1)C(N)=O,4.6043,78.28,-0.2345,0.0291,0.2637,1205.2169,0.181355,38.179,-1944.132696075,-1956.2963305311,-1968.151230559,-1803.5041641211
OCC1C2N1CC21CN1,2.0958,76.6,-0.2308,0.0633,0.2941,1373.5628,0.159999,31.819,-1759.73603888,-1771.4221389871,-1782.090419496,-1630.6448874001
C#CC(=O)N1CCCC1,4.1733,80.62,-0.2391,-0.0217,0.2174,1272.0895,0.148234,31.942,-1805.524115592,-1816.037401378,-1826.113313391,-1684.006370233
N#CCNC1C2CC1C2,4.301,81.4,-0.2404,0.0239,0.2643,1539.9617,0.160972,30.793,-1830.311348601,-1842.068984734,-1852.737265243,-1701.896024314
N=CN1CC(C=O)C1=O,4.1574,72.1,-0.2578,-0.0471,0.2107,1221.7802,0.111717,29.45,-1528.240438672,-1536.1959977741,-1544.492921772,-1426.35305736
FC1=NC(=O)NC(=N)O1,3.014,56.08,-0.2864,-0.0527,0.2337,1018.5369,0.066628,24.877,-1188.342658714,-1193.823949829,-1199.748262298,-1111.262590699
[O-]C(=O)C1C2C3[NH2+]C2C13,5.3876,68.21,-0.2582,0.0065,0.2647,1054.7795,0.126855,26.975,-1613.8765919021,-1623.8633976371,-1632.75331764,-1503.589375116
NC1=NC=C(F)C(=N)O1,4.5884,67.77,-0.2149,-0.037,0.1779,1071.8336,0.089679,28.329,-1344.694056172,-1351.562769686,-1358.673701674,-1254.496540021
CC12COC1C1CCC21,1.7469,80.91,-0.2394,0.0649,0.3043,1026.1102,0.183619,31.485,-2006.1456454911,-2019.90127028,-2031.756170308,-1863.737498013
N=C1CC2(CC2C#C)O1,2.199,78.3,-0.2475,0.022,0.2695,1253.4028,0.122598,31.404,-1643.683896911,-1652.7495194341,-1661.639439437,-1534.8725812931
CN1CC11C=CCC1O,2.7605,81.83,-0.2291,0.0061,0.2352,1109.5235,0.171244,33.17,-1914.171023852,-1926.6101347591,-1937.872038782,-1778.625314798
CCC1=C(O)NC(=N)O1,3.0461,73.9,-0.1887,0.0374,0.2261,1258.6053,0.135283,33.399,-1655.2758706681,-1664.684740614,-1674.1676566221,-1539.8261373391
CC12CC(O1)(C=C2)C#C,1.8234,79.76,-0.2386,-0.005,0.2336,1098.7443,0.133787,32.141,-1739.425455077,-1749.5114072341,-1758.993695733,-1623.6098840011
O=CC12CN(C1)CC2=O,2.5368,69.8,-0.2357,-0.0402,0.1954,1005.6214,0.124677,28.126,-1613.367682103,-1622.9077014301,-1631.797621433,-1503.911287233
CC1=CC(O)CN1C=O,1.5941,78.07,-0.2223,-0.0109,0.2114,1223.3263,0.147478,32.829,-1774.8778310501,-1785.2838127971,-1795.3597248101,-1652.94655726
OC1=NC=NC(=N)O1,3.3327,56.49,-0.2575,-0.0628,0.1946,786.7154,0.074431,22.121,-1155.207045969,-1161.200384428,-1167.125951915,-1079.838822506
CC12CC1C1=CCOC21,1.4121,82.58,-0.2241,0.007,0.2312,1075.4692,0.159757,30.513,-1879.459736008,-1891.5342641861,-1902.203172204,-1750.1684091571
COC=NC1CC1C#N,2.7834,77.18,-0.2506,0.0009,0.2515,1382.0603,0.134462,32.664,-1682.412497373,-1691.5659711561,-1701.048887164,-1568.210879445
C#Cc1cc(co1)N,2.1867,73.46,-0.1972,-0.0158,0.1814,1012.0052,0.095583,27.423,-1394.018773608,-1401.029304156,-1408.140863653,-1306.57413944
CC1CCC2(CO)NC12,2.7298,82.44,-0.2298,0.0668,0.2967,1333.0122,0.195162,35.284,-2045.7552685891,-2059.5523089721,-2072.000205005,-1897.2998168781
C1CC23CC4CC2N4C13,1.5925,81.83,-0.2075,0.0743,0.2818,927.2317,0.174641,27.848,-1918.2096717761,-1932.0625604601,-1943.324464483,-1781.0826400421
O=CC1CC2(CC12)C=O,2.7341,75.98,-0.249,-0.0406,0.2085,1336.734,0.134356,30.606,-1730.3698726981,-1740.179720895,-1749.662636903,-1615.4924275771
O=CC(C1CN1)C1CO1,3.1753,72.86,-0.241,-0.0486,0.1924,1227.8072,0.146455,31.688,-1715.780915957,-1726.15803229,-1736.233944303,-1594.401850087
CC1OC2C3NC3C=C12,2.0875,77.48,-0.2346,-0.0038,0.2308,1020.7652,0.148975,29.205,-1759.336943156,-1770.737526668,-1780.813438681,-1636.31756876
CC(O)C1(CO)COC1,2.8182,73.8,-0.244,0.0568,0.3008,1217.3667,0.180471,37.232,-1914.5017210951,-1926.761364428,-1938.615636947,-1773.4402079311
O=CC1CC(=O)C11CC1,0.7133,75.21,-0.253,-0.0348,0.2182,1175.3723,0.133786,31.247,-1739.5465643141,-1749.247225945,-1758.730141953,-1624.8969049601
CC(CC(C)=O)NC=O,4.1614,77.32,-0.2453,-0.0332,0.2121,1484.1402,0.168535,36.595,-1910.080292681,-1921.341569195,-1932.603473218,-1776.4095805191
CC1(CO1)C1=NC=CO1,2.2248,71.11,-0.2432,-0.0097,0.2335,1107.6716,0.124294,28.91,-1632.204247265,-1641.51961837,-1650.409538373,-1523.211581546
ON=C1COCC(O)C1,0.7189,72.19,-0.2465,0.0017,0.2482,1303.7795,0.147608,32.839,-1672.037263567,-1682.60890769,-1692.684819703,-1549.502326119
CC12CC1(OC2)C1CN1,2.0862,80.06,-0.2252,0.0705,0.2957,1161.2151,0.170942,32.837,-1884.6279001321,-1897.009280211,-1908.270556725,-1749.263541179
CCOC1COC1=O,3.3893,61.74,-0.2536,-0.002,0.2516,1118.8784,0.129403,28.256,-1543.4405891791,-1552.5325670801,-1561.423114592,-1437.204570497
O=C1C2OC3C4C(C23)N14,4.612,63.08,-0.239,-0.0251,0.2139,782.8497,0.102841,23.34,-1463.971594401,-1472.8740645841,-1480.577992577,-1366.3732371041
OCC12CN3C1C=CC23,2.946,75.48,-0.212,-0.0061,0.2059,1010.8965,0.148659,29.608,-1742.7688230291,-1754.077162718,-1764.153074731,-1619.970331801
CC12CC1C(C)(C2)C#C,0.6926,88.99,-0.2441,0.0572,0.3013,1216.564,0.180288,36.927,-2056.9537942031,-2069.7154447361,-2081.570344764,-1915.531463364
CCC12OC1C1CCC21,1.7356,81.71,-0.244,0.0775,0.3215,1185.9632,0.182432,32.693,-2006.4888929141,-2019.917585514,-2031.772485542,-1864.576477546
CCC1(O)C2OC1C2O,3.0273,71.41,-0.2439,0.0434,0.2873,1144.1721,0.157589,33.924,-1765.0573152001,-1776.525042175,-1787.193950193,-1635.9655362111
CC1OCC(=N)OC1C,3.1291,77.01,-0.2522,0.022,0.2742,1176.9307,0.170978,33.875,-1886.556862798,-1898.7273998531,-1909.989303876,-1751.0808072431
CCC1C(CC)C1(C)O,1.3779,89.79,-0.2378,0.0754,0.3132,1491.0816,0.226058,42.123,-2287.5357413071,-2302.5947022891,-2316.821586337,-2121.0036378331
CC1=CC(O)C=CC=C1,1.8067,87.21,-0.224,-0.04,0.184,1134.7865,0.160158,33.005,-1924.6755245121,-1936.1821570451,-1946.851065063,-1796.110225574
COC(=O)C(N)CC#C,2.1217,75.22,-0.2457,0.0036,0.2493,1518.9468,0.144832,36.585,-1743.4597104381,-1752.78951425,-1762.865426263,-1623.350722784
Cc1c(nn(n1)C)OC,1.0882,77.29,-0.2148,0.0107,0.2255,1271.8143,0.147122,32.919,-1708.163584206,-1718.0625386811,-1728.1384506941,-1587.189261641
OC1C2CC3N2C13C=O,4.2991,69.67,-0.2513,-0.0391,0.2122,1008.9703,0.124024,28.873,-1589.3290673311,-1598.733544714,-1607.622837208,-1479.8124315971
OCCCC12CC(C1)O2,2.4649,79.83,-0.2314,0.0787,0.3101,1673.6642,0.181446,34.296,-1942.41018387,-1955.2678432801,-1967.122743308,-1801.492997776
N=C1NC2(COC2)CO1,1.9227,69.87,-0.237,0.0521,0.2891,1152.0331,0.137681,29.031,-1635.316064396,-1645.577091564,-1655.060007572,-1519.145323226
CC1(C)C(O)C2OCC12,2.4245,77.23,-0.2432,0.0581,0.3013,1066.9481,0.182148,34.388,-1967.4295952091,-1980.6010091191,-1992.4559091471,-1825.25425357
Cc1[nH]c(c(n1)N)OC,1.8419,77.22,-0.1779,0.0438,0.2217,1286.5492,0.147687,34.444,-1721.215771406,-1731.075192814,-1741.150477318,-1599.824155356
C1COCC2NC2C1,1.3539,70.75,-0.2445,0.0733,0.3178,901.4877,0.168867,27.711,-1761.371327334,-1773.935312532,-1784.604848059,-1633.562176741
CC(C)Cc1ccon1,2.708,80.94,-0.2601,-0.0082,0.2519,1457.0523,0.17061,33.468,-1931.8284996031,-1943.8954976731,-1955.157401696,-1797.4681550501
CC(=O)N1C=NOC1=N,4.0795,66.33,-0.2477,-0.0457,0.202,1074.2692,0.100158,28.606,-1408.391867253,-1415.849811718,-1423.553739711,-1312.160224558
CC1C(CC#N)N1C,4.4303,72.42,-0.2315,0.0334,0.2649,1082.6346,0.152527,31.856,-1704.4550060161,-1714.778784084,-1724.855323606,-1585.4265888601
Cc1cnn[nH]1,4.8091,47.65,-0.251,0.0018,0.2527,483.3848,0.086723,18.283,-1056.454072112,-1062.91866983,-1068.845492335,-985.385540317
C#CCCc1ccoc1,0.3754,80.62,-0.2246,0.0171,0.2418,1626.7855,0.135634,31.338,-1784.62304582,-1794.3795557521,-1803.86247176,-1670.2450978631
CC1(O)COC1C=O,4.0118,61.61,-0.2467,-0.0314,0.2153,901.7877,0.127241,30.118,-1523.4211695521,-1532.304814465,-1541.195361977,-1417.001290733
CC1OC2C(CO)CC12,0.5432,78.26,-0.2387,0.0757,0.3144,1252.877,0.182257,34.07,-1963.9111522461,-1976.9125112171,-1988.767411245,-1822.3884199671
C1C2CC3CCCC2C13,0.1582,87.62,-0.2741,0.0849,0.3591,1008.9603,0.211981,29.732,-2222.929297194,-2239.1667200781,-2252.206984607,-2066.3626641491
CC1NC11C=CCC1O,1.8257,81.34,-0.227,0.0131,0.2401,1162.2328,0.17138,33.823,-1918.034596765,-1930.327498075,-1941.589402098,-1782.65266756
CC1C(O)C2CC=CC12,1.5102,82.61,-0.2394,0.0151,0.2546,1050.4073,0.184119,32.842,-2040.103295026,-2053.619211377,-2065.474111405,-1897.838847109
O=C1OCCC2CNC12,4.7813,71.51,-0.2324,0.0082,0.2406,1049.7408,0.15062,28.698,-1758.6385256391,-1769.974475724,-1780.050387737,-1635.666214418
CC1CCCC1(O)CO,2.2892,80.2,-0.2492,0.0613,0.3106,1214.7572,0.205692,37.949,-2121.2063232401,-2135.3767314781,-2148.417623516,-1966.9903389091
Cc1cc([nH]c1C#C)C,1.7879,93.67,-0.1892,0.0063,0.1955,1319.7846,0.146298,35.091,-1869.3882165581,-1879.3574520411,-1889.433364054,-1748.4019713221
C1C2CN=COC1C=C2,2.1776,76.19,-0.2346,0.0033,0.2379,906.3307,0.151464,27.573,-1811.258920343,-1823.033499219,-1833.109411232,-1687.742558819
C(CCO)CC#CC=O,4.4375,85.17,-0.2631,-0.0577,0.2053,2796.765,0.155995,36.249,-1846.7432992751,-1856.694336997,-1867.363245015,-1721.6882856831
O=C1C2CC11NCC1N2,2.9142,72.28,-0.2058,-0.0134,0.1924,894.8721,0.138501,27.861,-1634.9979173331,-1645.8312327091,-1655.314148717,-1517.9179156221
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COC12CC1COCC2,1.8464,78.36,-0.2455,0.0817,0.3272,1200.7873,0.183297,33.134,-1972.9033562161,-1986.1896042731,-1998.044504301,-1830.739937248
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[O-]C1=C(F)C=CNC1=[NH2+],7.1138,73.9,-0.1748,-0.0275,0.1474,1044.8575,0.101884,29.119,-1459.841957672,-1467.6061265291,-1475.310054522,-1363.1196029391
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CC(CCO)C1CC1O,2.9806,82.25,-0.2505,0.0741,0.3246,1647.6642,0.203799,39.527,-2098.1503875621,-2111.8018458571,-2124.8427378951,-1944.753929985
[NH3+]C1CC=C(C1)C([O-])=O,4.4448,74.93,-0.2494,-0.0414,0.208,1306.118,0.148784,32.285,-1777.0552872801,-1787.6689745061,-1797.744886519,-1655.1051882201
CC1=NC(CO)C(=O)N1,4.656,70.9,-0.2498,-0.018,0.2318,1242.5666,0.136232,32.039,-1674.7129619431,-1684.300044445,-1693.782960453,-1559.166592228
NC1=NC(CO1)C1CC1,1.64,76.53,-0.2222,0.0568,0.279,1223.7718,0.161379,31.893,-1821.888922803,-1833.49344674,-1844.162354758,-1693.206279682
COCC(CO)C=O,3.7254,65.47,-0.2537,-0.0353,0.2184,1301.1669,0.151219,32.28,-1654.8479095301,-1664.9118988721,-1674.988438394,-1536.069240956
CN(C)c1cc([nH]c1)N,1.4507,84.62,-0.1605,0.0605,0.221,1404.8952,0.17152,36.283,-1887.46549583,-1899.0963751451,-1910.358279168,-1752.600634041
Cc1cc(=O)nc([nH]1)O,6.614,71.08,-0.2289,-0.0181,0.2109,1149.1924,0.113958,29.73,-1566.9433112651,-1575.305496199,-1583.6024201971,-1463.9584167121
COC1(C)C2CC1(O)C2,1.6927,78.57,-0.2491,0.0828,0.3319,1106.2653,0.180792,35.849,-1949.9641372121,-1962.720140164,-1974.574412683,-1808.5179610311
CC1C2CN2C(=O)C1C,3.8001,77.71,-0.2431,-0.0041,0.239,1082.6776,0.171458,32.933,-1935.636224215,-1948.0401946181,-1959.302098641,-1800.21036938
O=C1CC=CCN2CC12,1.5275,76.82,-0.2301,-0.027,0.2031,1007.3418,0.148939,29.716,-1791.9291331071,-1803.139581392,-1813.215493405,-1669.258653715
OC(C#N)C(=N)N1CC1,6.1717,71.52,-0.2711,-0.0169,0.2541,1201.902,0.123699,31.606,-1562.580868697,-1571.253043077,-1580.14296308,-1454.113428011
C#CC1N=COC1C#N,2.7074,67.82,-0.2832,-0.0171,0.2661,1017.9953,0.088879,28.042,-1422.579845743,-1429.188770531,-1436.29907501,-1333.922236678
OC12CC1C1(O)CC21,2.0653,64.14,-0.2107,0.0785,0.2892,837.533,0.128902,29.318,-1531.320880353,-1540.990166534,-1549.880714046,-1423.617745629
CC#CCCC(O)CO,2.3575,84.68,-0.2437,0.0562,0.2999,2335.9123,0.179654,39.067,-1971.2429674021,-1982.7954080921,-1994.6496806111,-1832.8558975961
N=C1OC=C2C=CCN12,3.5815,77.3,-0.1851,-0.0296,0.1555,988.7133,0.115312,26.56,-1583.270467936,-1592.362445837,-1600.659369835,-1479.74152308
Cn1cc(cc1C=O)O,3.4027,79.13,-0.2078,-0.0432,0.1647,1247.1296,0.124009,31.433,-1652.2117442211,-1660.964867262,-1669.854787265,-1543.566090979
CCc1cc([nH]c1)NC,1.3996,87.9,-0.1809,0.0545,0.2355,1557.9712,0.183403,35.929,-2011.296239363,-2023.7679807381,-2035.622880766,-1870.7969742631
CC(O)C(C)(C#N)C#N,3.0295,72.68,-0.304,-0.0127,0.2912,1117.8088,0.133399,35.933,-1705.505456082,-1714.3244675681,-1723.807383576,-1590.683231753
c1c(c(=O)nco1)F,4.8754,51.3,-0.268,-0.059,0.2089,758.7294,0.060844,21.382,-1111.9440654731,-1117.134192412,-1122.466763894,-1043.609590391
CCC(=O)c1conn1,0.7286,69.11,-0.2668,-0.0649,0.2019,1331.5008,0.110686,29.591,-1514.9485430341,-1522.950537802,-1531.2474618,-1413.0053134211
CC(C)C1(O)CCC=C1,1.5861,86.91,-0.2474,0.0148,0.2622,1260.4672,0.205017,37.979,-2176.519986572,-2190.7976988491,-2203.837963378,-2021.9632648541
CC1C2COC(C#N)C12,4.7551,75.24,-0.2741,0.0165,0.2906,1049.6326,0.148788,30.641,-1802.7448782311,-1813.6572597411,-1823.733171754,-1680.354267853
CC12OC3CC1OCC23,1.0484,73.07,-0.2291,0.0917,0.3208,905.422,0.161491,28.831,-1853.5040812411,-1866.0442210971,-1876.713129115,-1723.3605971681
N=C1OC2=C(COC2)O1,2.3287,65.29,-0.2209,0.0227,0.2436,1080.7803,0.102233,25.92,-1443.438244903,-1451.4665950491,-1459.170523042,-1346.844529515
OCC1NC(=O)C1CO,4.5257,68.95,-0.2565,0.0241,0.2807,1322.6053,0.147304,33.724,-1704.051517729,-1714.1644527731,-1724.239737277,-1582.421448259
CC1OC2(C)C3CC2C13,1.166,82.29,-0.2318,0.1004,0.3322,1064.6111,0.183148,32.24,-2021.172603514,-2034.8836751641,-2046.737947683,-1878.514707454
OCC1OC(=N)C=C1,2.1934,65.78,-0.2503,-0.0375,0.2128,964.856,0.119905,26.757,-1486.2255735771,-1495.058390261,-1503.355941768,-1385.46457092
NC1=C(F)C=NC(=N)O1,4.4302,69.13,-0.2083,-0.051,0.1573,1066.6868,0.089061,28.725,-1336.815053168,-1343.538184594,-1350.649116582,-1246.906818666
CCC(C)NC=O,3.6266,65.37,-0.2483,0.0344,0.2828,915.0703,0.158888,30.371,-1650.9008779201,-1661.421066305,-1671.498233336,-1534.2281295501
C1C2COC3CC3CC12,1.2538,81.66,-0.235,0.0794,0.3144,1091.3951,0.185412,31.015,-2020.484226141,-2034.45320399,-2046.308104018,-1877.707103371
CC1=C(CC(=O)N1)CO,3.8993,76.68,-0.2024,0.0064,0.2087,1319.0927,0.146511,34.103,-1781.1259381631,-1791.1604345821,-1801.2363465951,-1660.0468215951
c1c([nH]c(=O)[nH]1)OC=O,2.5345,62.78,-0.2118,-0.0215,0.1903,1350.4838,0.089103,28.497,-1380.5737657741,-1387.0785240681,-1394.188828547,-1291.2516246781
C1CC2OCOC2C1,1.645,65.79,-0.2496,0.0759,0.3254,835.7134,0.157178,25.567,-1722.7650911271,-1734.664544294,-1744.741083816,-1601.788258526
Cc1ncnn1C(C)C,3.3283,80.59,-0.2473,0.0165,0.2638,1198.0206,0.171623,33.867,-1908.575526099,-1920.493177027,-1931.75508105,-1773.6014777441
CC1=CC(=O)C2(C)NC12,4.2048,79.73,-0.2282,-0.0491,0.179,1133.0957,0.147106,32.356,-1810.6176061451,-1821.2287833351,-1831.304695348,-1688.392658143
CC1COC(=O)CC1O,4.2958,71.56,-0.2563,0.0147,0.271,1169.9072,0.159385,33.21,-1839.8400727661,-1851.1528050181,-1861.8217130361,-1711.1448794651
CC(C#N)C(O)C#C,5.0485,67.15,-0.2858,0.0093,0.2951,1032.4198,0.116221,31.875,-1509.868857679,-1517.553332893,-1525.8508844,-1410.505945074
Cc1cc(=O)onc1F,5.1535,64.27,-0.2718,-0.0897,0.1821,1097.4126,0.087387,27.771,-1375.63150489,-1382.425544833,-1389.5364768211,-1286.062752757
CC1OC2OC3CC2C13,2.4049,73.32,-0.2394,0.088,0.3274,926.9257,0.162061,28.117,-1856.5324396751,-1869.214396565,-1879.882677074,-1726.3262047021
CCC(=O)C#CC1CN1,2.3725,88.17,-0.2536,-0.0515,0.2021,2007.5482,0.145857,34.017,-1778.6692404281,-1788.433907977,-1798.509192481,-1658.927973048
CC(=NO)C1CC1(C)C,0.6037,87.04,-0.2276,0.0119,0.2395,1417.1035,0.190934,39.46,-2028.547716791,-2041.377765805,-2053.825661838,-1881.460862209
CC1C2CN3C4C3C2C14,1.4688,80.16,-0.2294,0.0796,0.309,915.6755,0.174169,28.431,-1945.392106638,-1958.981441542,-1970.243345565,-1808.6453453581
CC1(C)C2C3C1C(=O)N23,4.3537,74.61,-0.2454,0.0046,0.25,992.1273,0.146684,31.247,-1779.3651479091,-1790.3936185841,-1800.469530597,-1656.5145734341
CCCOCCC1CC1,0.8605,91.51,-0.2476,0.0923,0.3399,2582.1263,0.227449,39.156,-2280.525210759,-2295.802544873,-2310.028801412,-2114.827066746
COC1C2COCC1O2,2.0896,71.15,-0.2332,0.0705,0.3037,1046.9894,0.159828,30.359,-1785.5316788521,-1797.313160327,-1807.982068345,-1656.4511950251
CC1(C)NC11CCC1O,1.5361,82.71,-0.2338,0.0646,0.2983,1201.0739,0.193171,37.2,-2033.513195508,-2047.076802543,-2059.524698576,-1885.030133401
CCNC1CNC1C#N,4.8329,80.78,-0.2288,0.0173,0.2461,1453.8696,0.171554,34.409,-1863.716790216,-1875.470661295,-1886.732565318,-1729.267966894
O=CC1OC1(C#C)C#N,2.9672,67.81,-0.2846,-0.0766,0.208,1162.0418,0.073492,29.927,-1339.0866357481,-1344.3690065101,-1350.886942493,-1257.261972184
N1C2C=CC3C4OC23C14,1.0033,80.28,-0.1933,-0.0208,0.1725,1002.8572,0.126957,27.388,-1653.872133035,-1663.7974428881,-1672.687362891,-1543.938203816
c1cn[nH]c1CN2CC2,3.4657,78.51,-0.2306,0.0277,0.2582,1342.2098,0.150459,29.316,-1745.344119965,-1756.4146337431,-1766.490545756,-1623.0419883561
C(CO)C(=O)NC(=N)N,2.7982,72.52,-0.2275,-0.0076,0.2199,1761.5017,0.14697,35.994,-1678.457935655,-1688.057568337,-1698.13348035,-1557.650530484
CC#CCOC(=O)CO,3.4883,75.71,-0.2566,0.0156,0.2722,2099.4376,0.131817,35.388,-1681.4643312741,-1689.7022694261,-1699.1851854341,-1569.812909922
C1OC2COC=NC12,1.6588,61.18,-0.2521,0.0176,0.2697,747.372,0.121596,23.382,-1466.666745556,-1476.103853407,-1484.401404914,-1365.188500112
C1C2CC=CC3CC3C12,0.321,86.54,-0.2166,0.0181,0.2348,1051.3079,0.185994,31.189,-2076.173139855,-2090.195455969,-2102.050355997,-1933.4493553501
COc1[nH]c(c(n1)O)N,0.7536,68.42,-0.177,0.0605,0.2375,1276.2106,0.124855,33.083,-1544.0787658321,-1552.529429535,-1561.419349538,-1434.953068205
C#CC12OC3=NCC1C23,3.7223,75.8,-0.224,-0.0626,0.1614,982.4481,0.098461,28.308,-1437.9500511891,-1445.899335201,-1453.603263194,-1341.449207133
COC(C)CC1OC1C,1.1106,83.53,-0.2498,0.0855,0.3352,1698.6086,0.202457,38.983,-2099.2240554611,-2112.7631896451,-2125.8034541741,-1946.2775218371
CN1CC(=N)NC(=O)C1,1.5415,76.57,-0.2339,-0.0145,0.2193,1199.9733,0.149429,31.316,-1728.924719471,-1739.727914415,-1749.803826428,-1606.108657991
OC1CCN(C=O)C1=N,4.0833,70.93,-0.261,-0.033,0.228,1161.3706,0.137447,30.566,-1666.6544913651,-1676.6193342851,-1686.1022502931,-1550.554658712
CCC(=N)NC=O,4.5508,59.79,-0.2511,-0.0189,0.2322,938.2088,0.125042,26.874,-1414.321199794,-1422.775001042,-1431.072552549,-1316.342572043
O=CC#CC12CCC1N2,4.3757,86.54,-0.2607,-0.0622,0.1985,1630.9996,0.123676,30.04,-1634.901908456,-1643.8301065081,-1652.719399002,-1526.908237065
CCC(O)C1=CCCC1,1.5924,88.61,-0.2322,0.0268,0.259,1560.6213,0.205593,37.055,-2176.506808883,-2190.644586653,-2203.685478691,-2022.78781168
c1c2c(on1)NCC=C2,3.819,75.52,-0.1873,-0.0074,0.1799,1001.941,0.115824,26.362,-1566.687287593,-1575.766715314,-1584.063011803,-1463.197248295
O=CC12CNC1=NCC2,2.7754,74.53,-0.238,-0.0332,0.2048,1003.9814,0.13752,28.945,-1680.590838746,-1690.963562516,-1700.445851015,-1564.212392097
O=C1OC2C3CC2C13,4.3497,60.72,-0.2651,0.0015,0.2666,740.9267,0.109732,21.741,-1455.7625216631,-1464.849479492,-1472.554034994,-1360.532383332
CC1=NNC=NC1=N,3.8884,68.52,-0.2267,-0.0367,0.19,828.4181,0.109655,25.631,-1378.058709702,-1386.193736378,-1393.897664371,-1283.200056699
OC(C#C)C1(CC1)C#N,3.8216,74.91,-0.2828,0.0053,0.2881,1135.1719,0.122038,33.87,-1649.2693545201,-1657.6767201021,-1666.566640105,-1541.1890868871
C1C(=O)CNCC1=O,3.0254,61.24,-0.2302,-0.0404,0.1898,899.1002,0.119058,26.848,-1494.9843441991,-1503.760685073,-1512.05823658,-1394.586669253
c1c(nco1)CO,1.1142,50.99,-0.2382,0.0079,0.2461,718.2476,0.091162,21.719,-1212.043046135,-1218.7730801601,-1225.292271161,-1133.14320202
CCC(C)(C)C(C)O,1.3576,80.78,-0.2582,0.0693,0.3275,1159.0993,0.22061,40.216,-2146.327391037,-2160.9615284261,-2174.596043978,-1987.7521016831
N=C1NC2=C(ON=N2)O1,2.4673,68.74,-0.2293,-0.0989,0.1304,1076.8855,0.065945,26.385,-1172.065702763,-1177.232611869,-1183.157551847,-1095.029560378
c1coc(=O)n1C(=N)N,1.5915,65.09,-0.2299,0.0008,0.2307,1034.3482,0.102605,28.549,-1443.517938546,-1451.26516466,-1458.969092653,-1346.663806923
c1c(cnc(c1N)O)N,1.8892,78.44,-0.181,-0.0011,0.1798,1165.838,0.126809,32.167,-1620.586545639,-1629.721821661,-1638.611741664,-1510.550332453
COC1C2C3OC3C12C,2.4321,75.68,-0.2174,0.0572,0.2745,1098.4336,0.156449,33.065,-1798.1420997161,-1809.47240222,-1820.140682729,-1669.7807412031
C1C2COC3(CCC3)C12,1.3749,81.87,-0.24,0.0859,0.3258,1093.6096,0.18449,31.099,-2030.8556948931,-2044.736193973,-2056.591094001,-1888.269334859
CC1CC2C3CC3C=C12,0.4244,88.41,-0.2164,0.021,0.2374,1127.8426,0.184411,31.603,-2073.7245997371,-2087.5743508761,-2099.429250904,-1931.30954966
CC12CC=CC1N2,1.5596,64.71,-0.2247,0.0093,0.2339,658.4089,0.138352,24.518,-1546.112522501,-1556.44822324,-1565.339398261,-1440.2693244531
CC(O)(C#C)C(O)CO,2.7465,73.43,-0.254,0.0394,0.2934,1226.2045,0.154952,39.637,-1777.3226061141,-1787.559160431,-1798.2280684491,-1649.534163318
CC12CC1C1CC1(C)C2,0.0932,88.94,-0.2453,0.0924,0.3377,1166.8614,0.206559,35.202,-2217.3287793691,-2232.3607574641,-2245.401649502,-2061.9393532081
COC(C(C)C)C(C)=O,2.8218,82.93,-0.2347,-0.0183,0.2164,1374.3861,0.201397,40.658,-2121.4742695831,-2134.7184745371,-2147.759366575,-1968.30120521
OC1CC(C2CC2)C1O,0.9851,78.92,-0.2463,0.0566,0.3029,1392.8627,0.182163,35.239,-1967.3505290751,-1980.1674004,-1992.022300428,-1826.1108033551
CC(=O)C(CC#C)C=O,1.4418,76.04,-0.257,-0.0543,0.2026,1357.3972,0.130827,35.381,-1733.7778740771,-1742.464481164,-1751.947397172,-1620.3405621111
CC(C)(C(=O)N)OC,3.2067,67.77,-0.2392,0.0388,0.2779,992.9727,0.162527,35.81,-1746.8275512411,-1757.4487685751,-1768.118304102,-1621.3408114571
C#CC1CCCC1C#C,0.9879,85.77,-0.2524,0.0449,0.2972,1172.0534,0.158562,34.434,-1931.720568055,-1942.888973237,-1953.557881255,-1804.124770522
CCOC1C2CN2C1=N,3.4761,77.66,-0.2354,0.0005,0.236,1342.051,0.158479,32.573,-1779.3419300761,-1790.6038340991,-1801.272742117,-1651.228437618
CC1(O)CC1(O)C1CC1,1.9345,79.88,-0.2402,0.0713,0.3115,1236.549,0.17959,38.126,-1967.093250385,-1979.548676526,-1991.402949045,-1825.6872347801
CN(C)C12CC1CC2=O,3.1674,80.63,-0.2056,-0.0084,0.1972,1150.9319,0.169469,34.307,-1908.720480678,-1920.789988784,-1932.051892807,-1773.7282345621
N=C1OC2C3NC2C3O1,3.263,66.49,-0.2514,0.0399,0.2913,943.9467,0.115457,24.974,-1476.88635713,-1486.347310323,-1494.644234321,-1372.76378876
CCCC(=N)OCC=O,1.1905,78.38,-0.2717,-0.0418,0.2299,2117.9373,0.167269,36.354,-1885.6275219691,-1896.629637266,-1907.891541289,-1753.0844434801
CC12CC(=O)C=CC1O2,3.743,74.96,-0.2452,-0.0633,0.1819,1080.0513,0.135547,30.386,-1750.6911241541,-1760.84672981,-1770.329018309,-1634.873043042
C1CC12CC(=O)NC2,3.7689,68.55,-0.2369,0.0374,0.2743,948.1923,0.144044,27.576,-1673.360680048,-1683.9875449631,-1693.47108848,-1559.371160162
CC1C2NC(C#N)C12N,5.8312,76.48,-0.2178,0.0189,0.2366,1077.7806,0.147918,33.654,-1725.570683866,-1735.9534477801,-1746.029359793,-1603.244079406
OC1=CNC=C1C1CO1,1.6901,72.01,-0.1948,0.0358,0.2306,1176.865,0.124609,30.674,-1625.063822354,-1634.057908851,-1642.947828854,-1516.338475469
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CN1CC(=O)C1CC#C,2.2357,79.39,-0.2324,-0.0294,0.203,1316.4287,0.144537,34.212,-1773.224972344,-1783.310924501,-1793.386209005,-1652.097537583
OCCC12NC1CC2O,1.4708,75.08,-0.2345,0.0696,0.3041,1361.2843,0.170789,34.473,-1842.739791855,-1854.7346263901,-1865.996530413,-1707.8209642921
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C1CC1(CCCO)C=O,3.108,80.37,-0.2488,-0.0156,0.2332,1631.1955,0.180421,36.58,-1985.4541637251,-1997.715689585,-2009.570589613,-1845.122443528
CC12CC3(C)OC1C23C,1.8642,82.87,-0.2179,0.0847,0.3026,1098.948,0.180453,35.357,-2010.8519629911,-2023.7704907741,-2035.625390802,-1868.977198163
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CC1(C)C2OC(=O)C12O,3.5117,68.89,-0.2551,-0.0071,0.248,1050.7348,0.133208,33.408,-1682.7268793821,-1692.2455634031,-1701.7284794111,-1567.063792993
C#CC(=O)C1OCCO1,1.5721,68.74,-0.2485,-0.0703,0.1781,1127.0378,0.111246,29.623,-1537.6762915051,-1545.666991111,-1553.9632876,-1436.277739704
COCC1CC(=O)C1C,2.7404,80.17,-0.2371,-0.0156,0.2215,1497.028,0.180057,35.962,-1987.0637243101,-1999.398668723,-2011.253568751,-1846.6071298221
CC1CCN2CC12CO,2.8283,80.99,-0.2361,0.0776,0.3137,1189.8428,0.195711,34.512,-2044.910641475,-2058.9624505121,-2071.410346545,-1896.0240910811
OC12CC(C1)C=CC2=O,3.4352,73.97,-0.2574,-0.0614,0.1961,940.0336,0.13792,28.78,-1751.8564083671,-1762.6232077891,-1772.106123797,-1635.0976912641
C(C(=O)C=O)NC(=O)N,3.1004,64.76,-0.257,-0.1071,0.1499,1545.6291,0.11043,32.699,-1496.802237772,-1504.155388234,-1512.452312232,-1395.741285813
CN(C)c1cncnc1,4.3836,83.85,-0.2083,-0.0278,0.1805,1222.4916,0.149671,30.739,-1777.90869952,-1788.5801175741,-1798.656029587,-1655.7188920221
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CC1C2C3CC4C3C1N24,1.6656,81.04,-0.2215,0.0801,0.3017,945.3813,0.174277,28.013,-1939.5499978481,-1953.2146338321,-1964.476537855,-1802.7210328891
CC12CC3OC3C1C2O,3.103,73.66,-0.2303,0.0693,0.2996,1000.416,0.159823,31.33,-1846.3887566901,-1858.438184508,-1869.106465017,-1716.746652308
CC1C2C3CN3C12C#C,2.151,84.33,-0.2175,0.0211,0.2386,1091.8665,0.146217,32.717,-1769.934942657,-1780.7098996961,-1790.7851842,-1647.7275649071
CC1CC1C1(CO)CO1,2.0993,77.71,-0.2561,0.0732,0.3293,1277.1459,0.181237,35.735,-1962.2934340441,-1975.0205715821,-1986.8754716101,-1821.2840041271
CCN=C(C=O)NC=O,2.8563,77.62,-0.2391,-0.0899,0.1492,1437.3513,0.133681,33.461,-1655.998761036,-1664.930724142,-1674.41364015,-1542.146665621
CC1CC2CCC2(O)C1,1.2239,84.72,-0.246,0.0733,0.3193,1217.4802,0.206764,35.415,-2171.4045332041,-2186.3342273321,-2199.374491861,-2016.0916631411
O=CC12C3CC1N=CN23,2.9667,69.37,-0.2568,-0.0443,0.2125,927.2651,0.11377,25.946,-1540.8088164331,-1549.9290322391,-1558.225956237,-1437.3363473871
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OC1=CNN=C1OC=N,3.3156,67.68,-0.2166,0.0017,0.2183,1232.1947,0.101661,29.458,-1404.325608933,-1411.587143081,-1419.291071074,-1308.451018859
CC1OCC2(C)CC12O,1.368,78.49,-0.2496,0.0688,0.3184,1121.8687,0.1813,35.909,-1987.4967055201,-2000.3380496961,-2012.192949724,-1845.43494301
CC1OC2CC1CO2,2.401,66.02,-0.2451,0.0867,0.3318,782.3624,0.156408,26.329,-1719.6884145,-1731.587867667,-1741.664407189,-1598.412887615
c1ccnc(c1)N(=O)=O,5.5182,69.93,-0.2821,-0.0901,0.1919,1078.6954,0.091101,24.735,-1374.540266739,-1381.873336913,-1388.984268901,-1284.702313245
C1C(=O)CNC(=O)CN1,3.0042,69.34,-0.2259,-0.0337,0.1921,1158.1212,0.137613,30.699,-1658.429730902,-1668.336215485,-1677.818503984,-1542.695735996
CC1NC(=O)CC=C1C,4.0068,82.69,-0.2355,0.0163,0.2518,1255.3196,0.171511,34.232,-1964.922696754,-1976.974634608,-1988.236538631,-1830.140666153
O=CC1C2CC2NC1=O,3.6141,68.66,-0.2468,-0.0276,0.2192,1022.9391,0.124969,28.84,-1647.7131322001,-1657.1320422901,-1666.021962293,-1538.3703164591
O=CC12OCC3CC1C23,3.2507,72.68,-0.2398,-0.0264,0.2135,989.3753,0.136698,27.81,-1723.7935783781,-1734.461858887,-1743.944774895,-1607.418269274
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CC1C(C)N1C(C)=O,3.4743,73.04,-0.2366,0.0193,0.2559,987.8623,0.163098,33.28,-1785.337151062,-1796.325461161,-1806.994996688,-1659.615722912
CC1=C(F)C(=N)NC=N1,3.681,74.48,-0.215,-0.0326,0.1824,1070.8734,0.113439,29.309,-1524.044913498,-1532.457299152,-1540.75422315,-1421.0700590891
CN1CC2OCC12C#N,2.382,73.59,-0.2361,-0.0027,0.2334,1039.3185,0.13574,30.394,-1660.814892611,-1670.768440369,-1680.251356377,-1544.895155041
CCC(O)C1(CO1)C#C,1.2514,77.92,-0.2617,0.0163,0.278,1291.3292,0.156015,36.523,-1827.003121153,-1837.737290107,-1848.405570616,-1699.198990632
CN1CC1C([NH3+])C([O-])=O,4.484,72.25,-0.2395,0.0154,0.2549,1296.7042,0.158962,34.481,-1759.777454474,-1770.7168188711,-1781.385726889,-1631.59870108
CC#CC1(C)C(O)C1O,2.1419,81.78,-0.2231,0.0427,0.2658,1347.709,0.155764,37.621,-1835.3125953311,-1845.5817801161,-1856.250688134,-1708.5645624571
CCC12NC1C(O)C=C2,2.857,79.64,-0.2323,0.0044,0.2367,1253.4109,0.171641,33.451,-1915.250339332,-1927.6342294471,-1938.895505961,-1779.794991574
CC1CCNC(=O)C=C1,4.413,83.34,-0.2374,-0.0257,0.2117,1279.4193,0.173067,33.075,-1956.757549646,-1969.0981416401,-1980.360045663,-1821.5519504701
CC(O)C1C(C)C1C#N,4.1303,79.73,-0.2735,0.0234,0.2969,1174.5425,0.169752,36.356,-1931.6917026411,-1943.299364123,-1954.561268146,-1797.100434776
CC(C)(C)C(C#C)C#N,3.7858,84.5,-0.2838,0.0129,0.2967,1224.0837,0.167268,39.047,-1970.678836811,-1981.8836375151,-1993.145541538,-1836.4734869811
CC(C)C(CO)C#C,1.3248,76.52,-0.2607,0.0532,0.3139,1107.517,0.173959,36.563,-1868.5034288681,-1879.942917938,-1891.20544947,-1736.7723470251
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CC1CC1C1=CNC=N1,3.224,81.58,-0.2119,0.0346,0.2465,1233.3566,0.161305,31.491,-1884.56012916,-1896.2437192311,-1906.912627249,-1756.1498249451
O=CN1C2C3CCC2C13,4.2625,77.6,-0.2298,0.0198,0.2495,1121.9952,0.149649,27.777,-1780.527294577,-1792.116758298,-1802.192670311,-1657.482192312
C1OC1C1C2C3CC3C12,1.7013,78.26,-0.2081,0.0712,0.2793,1092.8702,0.15952,30.028,-1842.0162739781,-1854.1579456191,-1864.826853637,-1713.1340829951
CC1(C#C)C2NC2C1=O,3.5268,75.75,-0.2373,-0.0288,0.2085,1026.1765,0.121991,32.239,-1632.777790491,-1641.6300599541,-1650.519979957,-1523.9263142971
Cc1cnc(cc1F)O,0.9615,71.87,-0.2345,-0.0178,0.2167,1158.5409,0.113029,29.095,-1595.007396272,-1603.508260695,-1611.805184693,-1492.269112756
CCOC(=N)C(=O)OC,1.3278,71.73,-0.2619,-0.0432,0.2188,1622.8502,0.145344,34.656,-1721.6173771661,-1731.1712016911,-1741.2471137041,-1601.2699360921
CC12C3C1C1(O)CC2C31,1.249,78.36,-0.2251,0.0771,0.3022,986.0129,0.159333,30.968,-1869.8990088841,-1882.122884204,-1892.791792222,-1740.2192539621
CC1=CCN2CC(=O)C12,2.3037,78.29,-0.2273,-0.0257,0.2017,1069.9044,0.14774,30.292,-1805.504035304,-1816.5080331281,-1826.583945141,-1683.1084048541
CC12CCN1C=CC2=O,3.766,78.58,-0.217,-0.0342,0.1828,983.0054,0.148852,30.173,-1814.1304015271,-1825.2536260611,-1835.328910565,-1691.366423294
CC(=O)C#CCC#C,3.4241,73.95,-0.2583,-0.0505,0.2077,1500.8748,0.103129,30.851,-1482.387728533,-1489.048736568,-1496.752664561,-1392.046512821
CCC1=CC2OC2CC1,1.9276,84.66,-0.2292,0.0063,0.2355,1302.4452,0.183696,32.961,-2042.703692322,-2056.030728464,-2067.885628492,-1900.9255638801
C#CC1CCC2CC1C2,0.7195,86.75,-0.2549,0.0538,0.3087,1099.7447,0.185161,32.166,-2069.6834417771,-2083.4465966741,-2095.301496702,-1927.383853356
CCC1N=C(C)OC1=O,2.266,73.94,-0.2655,-0.0186,0.2469,1290.8161,0.146771,32.409,-1795.2969739101,-1805.654637464,-1815.730549477,-1673.535755059
COC(CO)C(F)(F)F,2.9727,54.48,-0.27,0.0667,0.3367,1117.9049,0.118667,33.389,-1467.5496507191,-1475.726092989,-1484.616012992,-1359.9230720931
CCC1(C)CC1CC#N,4.3378,87.54,-0.279,0.0391,0.3181,1616.5891,0.192879,37.746,-2112.078577326,-2125.1590024311,-2137.606270955,-1965.139814868
C#CC12CN=C3CC1N23,2.0752,77.92,-0.2446,-0.0519,0.1927,971.1437,0.11229,27.909,-1526.66037101,-1535.6331222011,-1543.930046199,-1423.269478134
CC1=CCN(C1=O)C=O,6.1844,74.42,-0.2478,-0.0486,0.1992,1175.7919,0.123811,30.228,-1671.918036857,-1680.7910141171,-1689.68093412,-1563.210887733
CC(O)C1=CC2CC2C1,1.3565,84.85,-0.2198,0.0222,0.242,1314.5977,0.182696,34.418,-2038.01745511,-2051.11356794,-2062.968467968,-1896.547433587
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CC1CN(C(C)=O)C1=N,0.9287,80.06,-0.2528,-0.0181,0.2347,1299.8032,0.158405,34.135,-1839.463567366,-1850.402304254,-1861.071212272,-1711.350702417
OC1CC2CCOC2C1,1.0695,77.01,-0.2393,0.0694,0.3088,1190.908,0.185414,31.633,-1999.3365453321,-2013.008083915,-2024.862983943,-1856.898904931
CC1=C(C)C2CC3C1N23,1.8955,84.22,-0.2017,0.0171,0.2188,1065.8778,0.171812,31.724,-1961.664042517,-1974.3585495871,-1985.62045361,-1825.9263157091
CC1=CCN(C1)C(=O)N,3.6938,79.19,-0.2248,0.0184,0.2432,1358.9621,0.160034,33.655,-1851.341057718,-1862.510717918,-1873.1796259361,-1722.8567074411
CC12CN1CC1NC21C,2.3549,81.57,-0.2166,0.0724,0.2889,1035.0788,0.183549,33.53,-1966.9690036031,-1980.459819594,-1992.314719622,-1824.0607314521
CC(CO)C1CC=CC1,1.2967,86.65,-0.2351,0.0299,0.265,1513.9917,0.205789,36.723,-2170.604459229,-2184.9235871,-2197.964479138,-2016.394122479
C1CC23CN4CC(C24)N13,1.5859,78.26,-0.2098,0.0691,0.2789,910.4799,0.162294,27.354,-1799.276008479,-1812.1644158301,-1822.833323848,-1668.6612651471
CC1(CC1)c2c[nH]nc2,2.1596,80.67,-0.2318,0.0248,0.2566,1212.9417,0.161269,31.643,-1872.651890867,-1884.3674838971,-1895.036391915,-1744.0282335921
CC1(CC=O)OC2CC12,3.4675,75.65,-0.2403,-0.0212,0.2191,1263.3516,0.156563,33.236,-1842.1926040071,-1853.495296115,-1864.163576624,-1713.993142816
O=CC1CC=CC2CN12,2.2554,77.12,-0.2314,-0.0255,0.2058,1100.655,0.148412,29.835,-1794.066428761,-1805.1902808041,-1815.266192817,-1671.6406778791
COC(C)C(=O)CC#N,6.5162,73.94,-0.2681,-0.0377,0.2304,1515.1117,0.143869,35.511,-1762.8723288621,-1772.3307720191,-1782.406684032,-1642.8712727561
CC#CCCC(=NO)C,0.6356,89.19,-0.2374,0.0121,0.2495,2235.0649,0.16699,38.611,-1892.8696033381,-1903.4594452221,-1914.720721736,-1761.4114879101
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CC12N=C(N)C3OC1C23,1.6552,73.27,-0.2109,0.0142,0.2252,984.5059,0.13689,30.139,-1666.842744065,-1677.294533969,-1686.777449977,-1549.983625522
CC1(CCO1)C1(O)CC1,1.2342,77.49,-0.2385,0.0704,0.309,1101.432,0.179961,36.392,-1966.980298765,-1979.525458693,-1991.380358721,-1825.907490439
CC1(C#N)C2C3NC3C12,5.3448,76.46,-0.231,0.0185,0.2495,1071.6267,0.135841,30.624,-1687.448884607,-1697.5975876641,-1707.080503672,-1571.4707887001
CCOCCOC(C)C,0.1667,88.45,-0.2469,0.0842,0.331,2497.2455,0.225152,41.517,-2234.3769438811,-2249.035554121,-2263.262438169,-2069.30505385
CC1OCC1OCC=O,1.7812,72.99,-0.2548,-0.0344,0.2204,1616.0281,0.155666,33.691,-1794.6826425991,-1805.3396279461,-1816.008535964,-1668.0576014891
CC1CCC=CC1=O,3.5533,74.0,-0.2331,-0.0471,0.1859,899.8809,0.155166,28.817,-1791.4641489381,-1802.7310730331,-1812.807612555,-1671.226521939
ON=C1CC2OC2C1O,2.0947,67.08,-0.2526,-0.0043,0.2483,1085.7245,0.123683,30.504,-1538.0138913471,-1547.171130184,-1556.061050187,-1428.724413871
c1c[nH]c2c1oc(=O)o2,5.2811,61.0,-0.2092,0.0194,0.2286,987.4303,0.079524,24.632,-1353.9479313951,-1360.492850265,-1367.010786248,-1270.521864863
C1OC1C1C2C3OC3C12,2.9639,70.54,-0.2365,0.047,0.2835,1061.0068,0.135183,28.453,-1661.7950616691,-1672.3315652881,-1681.814481296,-1546.023416223
N=COCC1=NC=NO1,3.3678,65.2,-0.2792,-0.0464,0.2327,1289.3733,0.101467,26.832,-1393.312198474,-1400.770770448,-1408.474698441,-1298.156733714
CC12CN3C(CC1=O)C23,1.2346,74.08,-0.2346,-0.0178,0.2168,952.5942,0.148496,29.653,-1792.042084727,-1803.367367159,-1813.442651663,-1669.010160151
CC1C=CC(=O)C1O,3.061,66.78,-0.2484,-0.055,0.1935,864.0969,0.13071,28.236,-1607.9560444871,-1617.4722184721,-1626.362138475,-1500.8258254801
OC1CC(OC1=O)C#C,3.1921,66.72,-0.2755,-0.0036,0.2719,1132.9306,0.111628,30.489,-1561.7305940021,-1569.915193889,-1578.212117887,-1459.467334799
CN=COC1COC1,2.7444,69.93,-0.2538,0.0202,0.274,1435.4256,0.140623,29.065,-1577.313524999,-1587.048072116,-1596.530988124,-1465.188334352
CC1N2C3C(C2=O)C13O,3.7636,68.49,-0.2386,0.0008,0.2394,959.1058,0.123213,30.093,-1592.767189142,-1602.1233483321,-1611.013268335,-1483.024650168
CC1C[NH2+]C1C([O-])=O,5.0543,63.63,-0.2465,0.0156,0.2621,914.1425,0.143321,28.513,-1612.6818147661,-1622.9246441731,-1632.40818769,-1499.022364614
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O=C1NCC=CC2NC12,3.2048,73.85,-0.2347,-0.0083,0.2264,1003.6884,0.139341,29.19,-1692.659719343,-1703.1303345171,-1712.613250525,-1576.084862377
CCC(=O)CC,2.5012,57.0,-0.2412,-0.0057,0.2356,770.4633,0.140552,26.577,-1484.480471048,-1493.718658546,-1502.610461076,-1383.1942433581
C1C23CCCC12C=CC3,0.2743,85.99,-0.2215,0.024,0.2455,1011.4843,0.18625,30.268,-2099.220917916,-2113.4597246351,-2125.313997154,-1956.219774433
CCC1NCC1(O)C#N,2.5436,76.9,-0.2428,0.0123,0.2551,1285.8198,0.158311,35.075,-1806.7176377101,-1817.566640811,-1828.235548829,-1678.543276879
O=C1C=CC23CC12OC3,4.378,70.29,-0.2442,-0.064,0.1803,890.3921,0.113632,26.451,-1584.6058070881,-1593.762418416,-1602.059342414,-1481.2199342841
O=CC1=CCCC2NC12,3.6659,80.41,-0.2405,-0.0517,0.1888,1165.6179,0.149517,29.703,-1803.1609166981,-1814.273473579,-1824.349385592,-1680.752108559
CC12NCC1=CCC2=O,2.546,78.54,-0.2308,-0.0209,0.2099,1005.0913,0.147739,31.208,-1789.3663863511,-1800.2618251181,-1810.337737131,-1666.938125433
CC1=CC2(CN2)CC1,1.6859,80.21,-0.214,0.0218,0.2359,1039.0212,0.166457,29.887,-1826.1114308641,-1838.1025003451,-1848.772035872,-1699.4148537281
CC(O)C(C)C1CCO1,3.1303,81.31,-0.2478,0.0655,0.3132,1280.5933,0.205004,37.459,-2103.5739478491,-2117.7098430921,-2130.750107621,-1949.435147125
NC1=COC(=O)NC1=N,2.7627,69.06,-0.2152,-0.0313,0.184,1089.7857,0.10331,28.988,-1441.377505347,-1449.078923304,-1456.782851297,-1344.446190117
COCC(OC)C1CN1,2.1262,79.97,-0.2379,0.0843,0.3222,1533.0614,0.192545,36.979,-1965.4284690081,-1978.326916503,-1990.774185027,-1818.443270884
CCC12C(C)C1OC2=N,2.4751,80.47,-0.2552,0.0218,0.277,1163.7506,0.169872,34.433,-1915.9060862371,-1927.8745653941,-1939.136469417,-1781.0562846641
CC(C1CO1)C1OC1C,2.2732,78.83,-0.2586,0.0833,0.3418,1409.1927,0.180328,35.577,-1962.0110549941,-1974.531114562,-1986.3860145901,-1821.333577338
CC1OCC(NC=O)=C1,2.7989,77.78,-0.2217,-0.0098,0.2118,1366.3941,0.147309,32.135,-1771.641139628,-1782.053396465,-1792.129308478,-1650.013580194
O=CCOC12CC(C1)C2,2.7462,77.12,-0.2582,-0.029,0.2292,1513.3854,0.157776,31.352,-1829.346867268,-1840.832164495,-1851.501072513,-1701.773660059
CC1N2CC(O)C12C,1.7354,71.6,-0.2248,0.061,0.2859,893.9892,0.164498,32.175,-1749.416653375,-1760.965329011,-1771.634864538,-1622.536216102
ON=C1C2C3CC1C23O,0.725,72.84,-0.2253,0.0228,0.2481,1086.0982,0.123752,30.325,-1556.927640116,-1566.320822337,-1575.21074234,-1447.244086988
OC12C3OC1C1(CC1)C23,0.911,72.2,-0.2275,0.0671,0.2946,1003.7411,0.13546,29.606,-1672.785254295,-1683.3355631121,-1692.81847912,-1556.335899129
c1cncc(=O)nc1N,5.425,74.74,-0.2352,-0.0725,0.1627,1025.1105,0.102611,28.415,-1477.949984885,-1485.674620675,-1493.378548668,-1381.26026062
CC1(C(=O)OCCO1)C,3.2876,71.57,-0.2515,0.009,0.2605,1058.4132,0.158396,33.417,-1835.8735883771,-1847.1944782461,-1857.8633862641,-1707.0485007131
OC1CC1(O)CC1CN1,1.6526,74.99,-0.2373,0.0531,0.2904,1439.2167,0.169672,35.592,-1839.8312876401,-1851.676775033,-1862.9386790561,-1705.172248803
c1coc(=O)o1,4.4195,36.02,-0.253,0.0027,0.2556,406.9334,0.050756,15.099,-885.430886725,-889.858590229,-894.006424719,-833.844626853
OC12COCC1OC2=O,3.3106,60.47,-0.2713,-0.0131,0.2581,940.7577,0.112907,28.037,-1521.9885665051,-1530.6143052191,-1538.911229217,-1418.8103991801
C1CC1(C#N)C(=O)C=O,3.8321,68.65,-0.2682,-0.1128,0.1554,1081.2351,0.098688,30.078,-1508.4312345601,-1515.444902653,-1523.148830646,-1414.327474884
O=C1C=C2NCC3C1C23,4.4456,75.08,-0.2379,-0.0605,0.1775,923.2284,0.127489,26.052,-1652.478435546,-1662.7532679121,-1671.643187915,-1542.129722878
CCn1ncc(n1)OC,1.6378,76.03,-0.2227,0.0058,0.2285,1349.6489,0.148349,31.605,-1704.696596981,-1715.046102918,-1725.122014931,-1583.258545265
O=C1CCC11OCC=C1,3.1365,75.84,-0.2196,-0.0278,0.1918,1056.6043,0.13543,29.53,-1741.163655007,-1751.3581662211,-1760.841082229,-1625.5965774951
COC1CC11C2CC1C2,0.9104,85.09,-0.2406,0.0895,0.3301,1288.2971,0.182358,32.621,-1983.4291921821,-1996.8214892601,-2008.676389288,-1841.5738801331
FC1=CNC=CC1=N,5.7887,66.01,-0.1961,-0.008,0.1882,826.7209,0.097635,24.823,-1352.19404374,-1359.714739105,-1366.825671093,-1264.071072343
OC1CCC23CC12OC3,1.1563,73.53,-0.2285,0.0519,0.2803,1007.3261,0.160415,30.808,-1829.7465905011,-1841.860651746,-1852.529559764,-1700.1120162271
O=C1C2CC2C2OCC12,1.9537,70.84,-0.2415,-0.0257,0.2157,950.6792,0.137834,27.345,-1731.6719538731,-1742.437498277,-1751.920414285,-1615.3255101831
CN1C=CC(=O)[CH-]C1=[NH2+],7.4632,80.81,-0.2021,-0.0005,0.2016,1177.8771,0.138132,31.46,-1724.183888976,-1734.134299189,-1743.616587688,-1608.134884552
Cn1c2c(cn1)nn[nH]2,4.8677,69.86,-0.2457,-0.0213,0.2245,979.4295,0.103888,26.022,-1390.469582704,-1398.411964117,-1406.11589211,-1293.764170714
c1c(nn[nH]1)CC2CC2,4.0191,77.63,-0.2484,0.0023,0.2507,1378.4828,0.149732,29.678,-1746.2508704701,-1757.2316504611,-1767.307562474,-1624.3139490991
CCNC(=N)C(=O)OC,1.6131,76.13,-0.2242,-0.0351,0.1891,1671.1144,0.157829,36.145,-1790.109357007,-1800.311398329,-1810.980306347,-1663.312378431
COC12CC1C(C)=CC2,0.9222,85.06,-0.22,0.0275,0.2475,1301.3498,0.181666,34.644,-2034.664674523,-2047.6453256971,-2059.500225725,-1893.020205498
CCC(C#C)C1CCC1,0.6164,92.02,-0.2556,0.0556,0.3112,1519.8307,0.204403,37.938,-2193.110697023,-2207.1738012221,-2220.21469326,-2039.5749324481
O=CC(CC#N)C1CN1,3.6288,73.72,-0.2604,-0.0472,0.2132,1375.6874,0.134617,32.227,-1681.360792289,-1690.5851745891,-1700.068090597,-1567.3599772411
CC1C2OCC2C1C#N,4.1312,74.93,-0.2586,0.0204,0.2791,1030.8428,0.148301,30.479,-1789.7899549261,-1800.664685896,-1810.740597909,-1667.654113202
CC1(CN=CN1C=O)C,3.9382,78.27,-0.2432,-0.0202,0.223,1127.0272,0.1592,33.084,-1845.1023632401,-1856.37869997,-1867.0476079881,-1716.5088263971
N=COCC12CC1OC2,3.2368,74.43,-0.243,0.0208,0.2637,1402.9051,0.146975,31.055,-1713.3135505691,-1723.920335196,-1733.996247209,-1591.943269825
Cc1c[nH]nc1C,1.952,62.78,-0.2269,0.0334,0.2603,718.0179,0.126214,25.519,-1462.64817792,-1471.507349982,-1479.805528998,-1364.1637779151
O=CC1COC2(CC2)C1,2.196,77.26,-0.2445,-0.0236,0.221,1330.0636,0.158842,31.548,-1860.7568302631,-1872.32370366,-1882.992611678,-1732.779507258
CCC1(CO)OC1C#N,2.784,72.79,-0.2828,-0.0077,0.2751,1265.6318,0.145553,34.703,-1742.1488441371,-1752.0308558691,-1762.1067678821,-1621.037097101
CC12CCC1C(C2)=NO,1.0581,83.53,-0.2372,0.008,0.2452,1255.6648,0.169909,34.137,-1888.9363769261,-1901.1527221381,-1912.414626161,-1753.7822334881
CC1=CC2CN2CC1O,1.8555,81.61,-0.2128,0.0156,0.2284,1171.2629,0.171469,33.358,-1912.5005948941,-1924.8964076801,-1936.158311703,-1776.8952724851
c1cnc(cc1N)F,4.7609,63.5,-0.2336,-0.0086,0.225,878.7994,0.097535,24.888,-1377.296286267,-1384.860907262,-1391.972466759,-1289.08546361
CC1(CO)NCC1C#N,3.7245,75.83,-0.2391,0.0242,0.2633,1229.1195,0.158951,34.709,-1807.2855333551,-1818.256273202,-1828.92518122,-1678.868326541
C1NC1C1OC11COC1,2.1878,73.0,-0.2516,0.0644,0.316,1358.8237,0.147206,30.398,-1698.784834692,-1709.580499528,-1719.656411541,-1576.874268699
C#CCC1C2CCC1O2,1.4412,79.59,-0.2454,0.0516,0.297,1211.0459,0.160046,31.248,-1878.218523206,-1890.1324090801,-1900.800689589,-1749.5741581341
[NH3+]C(CC1CC1)C([O-])=O,5.0737,74.96,-0.2487,0.0188,0.2674,1559.6746,0.171161,34.8,-1888.8497806841,-1900.6852279331,-1911.947131956,-1754.4787684781
O=CNC1CC=CC1,3.6774,71.0,-0.2482,0.0152,0.2634,1055.9274,0.143605,27.74,-1675.567629201,-1685.905839976,-1695.389383493,-1562.634834471
CN1C2(C)CCC12C#C,1.3974,88.18,-0.2343,0.0336,0.2679,1146.3958,0.168585,36.081,-1933.342051311,-1945.2107565371,-1956.472033051,-1798.383063172
c1c[nH]c2c1CCC2=O,3.1046,79.32,-0.2248,-0.0285,0.1963,1047.4868,0.127936,27.235,-1723.6586639431,-1733.5055351711,-1742.395455174,-1613.9468729101
c1nc(c(o1)N)CCO,2.5023,71.55,-0.2014,0.0175,0.2189,1399.1426,0.136446,32.371,-1653.4636246761,-1662.883789784,-1672.366705792,-1538.5579416501
CC1C2C(CC1=O)N2C,1.4812,78.37,-0.2326,-0.0221,0.2104,1099.0346,0.170518,33.291,-1928.3960253731,-1940.6424910171,-1951.90439504,-1793.1891711791
OCC1OCCC1C=O,3.4458,72.28,-0.2524,-0.0297,0.2226,1269.347,0.158953,32.584,-1814.5916206421,-1825.761908351,-1836.430816369,-1687.024061014
[NH3+]C(C1CCO1)C([O-])=O,3.5332,67.56,-0.2541,0.0124,0.2665,1250.2564,0.14846,31.849,-1706.7416488121,-1717.19720377,-1727.2731157831,-1585.019963028
CC(C)C(=O)C(=O)C=O,2.0619,69.97,-0.2449,-0.111,0.1339,1269.5314,0.130906,34.977,-1703.0744862161,-1711.628061395,-1721.1109774031,-1589.814759297
CCc1coc(n1)C#N,5.1965,76.77,-0.2626,-0.0611,0.2016,1413.5084,0.113187,28.966,-1594.3529043851,-1602.5839399381,-1610.8808639361,-1492.183144023
O=C1CC2C1C21CCC1,3.473,80.83,-0.2359,-0.0069,0.2291,1181.1354,0.159486,30.635,-1900.5559610791,-1912.5269502721,-1923.19585829,-1771.784839189
C1CNc2c1nn[nH]2,5.2269,63.41,-0.2036,0.0139,0.2176,785.5654,0.111586,23.14,-1356.374508698,-1365.049820623,-1372.754376125,-1260.879561569
C1=CNC(=O)C(=O)C1=O,6.3535,65.4,-0.2511,-0.1277,0.1234,1006.259,0.07829,26.354,-1361.18624771,-1367.328933311,-1373.846241785,-1278.153001812
NC1=NC2C(O)C2OC1,2.9076,70.76,-0.2132,0.0165,0.2297,1034.3146,0.137492,30.849,-1624.26939596,-1634.47896739,-1643.961883398,-1507.645593292
CC(=O)CC(C)(C)C#C,2.1709,85.04,-0.2461,-0.0175,0.2286,1417.1252,0.177358,40.27,-2036.389696764,-2048.068894272,-2059.9237943,-1897.203808001
CC1C2(C)CC1(O)C2=O,1.9234,76.2,-0.234,0.0083,0.2424,1108.7402,0.156676,35.296,-1846.823620427,-1857.6450131321,-1868.313293641,-1718.8337472421
CC1C2COCC12C#C,1.0847,82.68,-0.2404,0.0446,0.285,1119.1848,0.158995,33.192,-1889.0593686901,-1900.5478034621,-1911.21671148,-1760.3867657131
CCOc1cnccn1,1.7792,79.5,-0.2394,-0.0405,0.1989,1383.1362,0.137485,29.329,-1723.682509285,-1733.753401226,-1743.236317234,-1608.049543328
OC1=NON=C1OC=N,0.8161,60.52,-0.2703,-0.05,0.2204,1206.1778,0.076676,26.935,-1190.495014584,-1196.324573194,-1202.842509177,-1107.620528463
CC1COC(OC1)C#C,2.0262,78.26,-0.2618,0.0367,0.2985,1354.5201,0.158443,33.379,-1839.546398554,-1850.943844521,-1861.612752539,-1710.850577744
[O-]C(=O)C1CC=CC[NH2+]1,4.6832,72.85,-0.2533,0.0062,0.2596,1227.7204,0.150302,30.154,-1776.8532293821,-1787.921233124,-1797.997145137,-1654.237343273
CC1(C)OC1(C)C#C,1.781,74.81,-0.2554,0.0291,0.2845,978.479,0.149181,34.813,-1739.170058914,-1749.2428333821,-1759.319372904,-1619.949624004
CC1(O)CC1(C=O)C#C,2.0358,77.98,-0.2422,-0.0323,0.2099,1128.165,0.131348,36.051,-1715.3366395851,-1724.380299293,-1733.863215301,-1600.415268834
CCC(O)(CO)COC,2.8229,78.86,-0.2527,0.0703,0.3231,1466.7884,0.203374,40.228,-2055.6730483341,-2069.1638643251,-2082.2047563631,-1901.868082398
CCC12COC1CC2O,1.0262,77.37,-0.2447,0.0652,0.3099,1148.0507,0.181651,34.607,-1965.7397134721,-1978.616825661,-1990.471725689,-1824.4855550451
CC1=C(F)C(=N)N=NN1,5.6395,72.07,-0.2233,-0.0538,0.1695,1050.8036,0.100568,29.03,-1369.333824566,-1376.774198779,-1384.478126772,-1272.9440496031
C(C=O)NC(=O)CO,3.5501,59.95,-0.2524,-0.033,0.2194,1288.7078,0.116803,30.04,-1442.983300878,-1450.71295674,-1459.010508247,-1344.0420743211
CC1=NCC(CC=O)O1,1.5974,74.11,-0.2483,-0.0281,0.2202,1438.7745,0.146327,31.91,-1773.0097367571,-1783.2418985111,-1793.317810524,-1652.2192743291
COC1(CCC1)CCO,0.4681,81.76,-0.2442,0.08,0.3243,1409.5693,0.204161,38.039,-2096.3481817141,-2110.297079275,-2123.337343804,-1942.368768276
CC(=O)CNC(=O)C#C,2.5106,74.68,-0.2586,-0.033,0.2256,1631.0151,0.120338,34.446,-1634.4977926601,-1642.337890106,-1651.227810109,-1528.2423211991
CC1C=CC2(CC12)C#C,1.0121,88.48,-0.2246,0.0119,0.2366,1212.2747,0.158827,33.408,-1944.9509678111,-1956.5661594011,-1967.235067419,-1816.3517833871
C(c1c(nc([nH]1)N)O)O,2.6283,69.97,-0.1814,0.0366,0.2181,1251.866,0.12553,33.106,-1549.707521562,-1558.307532407,-1567.196824901,-1440.505895346
NC1=CC(=O)N2CC12,6.7651,66.11,-0.2272,-0.0217,0.2055,827.4754,0.109,25.865,-1424.078337235,-1432.368358634,-1440.072914136,-1329.193328854
CC(C)(O)C(CO)C#N,2.7039,74.97,-0.2732,0.0213,0.2944,1271.1559,0.168002,38.957,-1885.6206193701,-1896.740706359,-1908.001982873,-1751.19564139
CCC(C)(C)CCC#C,0.9239,95.52,-0.2558,0.0599,0.3156,1798.881,0.22552,43.094,-2328.4348954,-2343.3689820911,-2357.595866139,-2162.4876303141
CCN=c1[nH]c(no1)O,2.8972,70.49,-0.2158,0.0302,0.246,1408.6489,0.123804,31.614,-1523.213464073,-1531.9013261781,-1540.7912461811,-1414.702725266
CCC(=O)OC1COC1,2.1488,72.35,-0.254,0.0084,0.2623,1581.5497,0.15736,33.064,-1820.2442217141,-1831.043651604,-1841.712559622,-1693.695109193
CC1COC2=C1NN=N2,5.9896,70.47,-0.2161,-0.0059,0.2102,1046.596,0.126924,27.612,-1567.695694556,-1577.305367382,-1586.195287385,-1457.751725193
O=C1NCC2OCC2=C1,2.4817,72.2,-0.2467,-0.0405,0.2062,1094.7285,0.126623,27.738,-1631.239765932,-1640.9642729051,-1649.854192908,-1521.327172019
C1CC12C=CCO2,1.3594,64.2,-0.2095,0.0172,0.2267,671.8716,0.125467,23.577,-1478.48650508,-1487.973186142,-1496.271365158,-1379.636267328
C#CC1OCC=CCO1,2.3103,77.13,-0.2526,0.0103,0.2629,1195.6389,0.13501,31.192,-1702.7770469501,-1712.684786551,-1722.167702559,-1587.407634773
CC1CC1C1(C)CO1,1.88,74.42,-0.2519,0.0814,0.3333,1018.9263,0.175345,32.84,-1869.3769213961,-1881.6585275441,-1892.921059076,-1736.898476334
CC(=O)C(O)CC=O,2.6569,62.84,-0.2514,-0.0404,0.211,1185.7974,0.126561,31.255,-1552.7314874331,-1561.165835902,-1570.056383414,-1447.522700984
O=CC1C2CC1CCC2,3.2146,82.54,-0.2407,-0.0174,0.2233,1203.0241,0.184963,31.223,-2045.546308092,-2059.2172191661,-2071.072119194,-1903.4575626951
CC1(C#N)C(N)C1CO,3.5765,77.55,-0.2452,0.0303,0.2755,1292.0036,0.158785,36.496,-1808.628402615,-1819.270327746,-1829.939235764,-1680.430823951
C1CC2(C1)CC(=O)C2,2.9347,72.07,-0.2388,-0.0181,0.2207,1014.8939,0.153145,28.717,-1762.468840575,-1773.762120048,-1783.838032061,-1642.738868357
CC12OCC1OCC2O,1.8117,70.2,-0.243,0.0511,0.294,1004.8509,0.158948,32.329,-1799.0664204731,-1810.6458440501,-1821.3147520681,-1669.831569432
C1CC(O1)C1=CC=NO1,3.0472,71.63,-0.2551,-0.0238,0.2313,1174.0539,0.125757,26.781,-1606.8001729091,-1616.3778427761,-1625.267762779,-1497.8413926761
CCC1(N)CC1(N)C#N,2.9373,81.01,-0.2402,0.0244,0.2646,1284.6206,0.170006,38.148,-1874.5124550521,-1885.7423561161,-1897.004260139,-1740.1125774321
OCC1C=CC(O)C1O,1.7775,72.3,-0.2551,-0.0006,0.2545,1173.4169,0.159481,34.038,-1807.8063658251,-1819.0506995961,-1829.719607614,-1679.290640098
Cc1c(ncnc1O)O,0.2185,70.61,-0.2446,-0.0148,0.2298,1054.6918,0.114522,29.039,-1570.810649232,-1579.210484706,-1587.507408704,-1468.377962599
CC1C2(C)CC1(C)OC2,1.6263,85.4,-0.2293,0.0797,0.309,1135.5244,0.204938,36.732,-2162.6608227981,-2177.3050003311,-2190.345892369,-2007.323479884
CC1COC2C3OC2C13,2.157,73.64,-0.2346,0.0671,0.3017,992.5204,0.160797,29.161,-1821.0097826941,-1833.3955553361,-1844.063835845,-1691.17440554
Cn1nc2c(n1)NCC2,1.5038,77.56,-0.1979,0.0056,0.2035,1146.3747,0.139648,28.387,-1641.545346239,-1651.857829145,-1661.340745153,-1525.050810425
C1C2OCC3(CCO3)C12,1.7866,74.09,-0.2295,0.0686,0.2981,1061.2379,0.160621,29.486,-1839.6355048321,-1851.809806941,-1862.47808745,-1710.3943787011
CC1CC=CCOC=N1,1.5597,82.4,-0.2401,0.0118,0.2519,1141.6219,0.171977,32.597,-1925.1951019641,-1937.6950812441,-1948.956985267,-1789.5684442491
CC1CC2(O)CC2C=C1,1.2877,84.39,-0.2299,0.0206,0.2505,1195.7035,0.183047,34.403,-2039.68035396,-2052.979152197,-2064.833424716,-1897.5501929691
c1nc(c(o1)NC=N)N,2.6907,73.43,-0.2017,0.0016,0.2033,1178.6961,0.11454,29.827,-1478.711780811,-1486.780919042,-1495.077215531,-1376.887777908
CN=C1OC=CC(O)=C1,4.4743,80.28,-0.1983,-0.033,0.1653,1256.4972,0.123884,31.031,-1643.895367444,-1652.832350622,-1661.722270625,-1535.028203525
OC1CC(=O)C2CC12O,3.3554,68.58,-0.2398,-0.0134,0.2264,1068.9269,0.135132,32.15,-1692.5084896741,-1702.41936682,-1711.902282828,-1576.561769217
Cc1cc(c(nc1)C)C,2.1275,91.02,-0.2336,-0.0112,0.2223,1299.6824,0.170951,34.165,-2030.065033553,-2042.025355093,-2053.286631607,-1895.525848935
Cc1c2c(no1)COC2,2.8026,71.85,-0.2484,-0.0153,0.2331,1096.1335,0.12519,27.944,-1619.5750011311,-1628.917355123,-1637.807275126,-1510.603670718
CCc1ccc(nc1)O,1.4037,82.87,-0.2256,-0.0191,0.2065,1367.5279,0.14955,31.048,-1852.436688432,-1863.296359186,-1873.372271199,-1730.469646629
CC1CC2C1NC2=O,3.8045,68.14,-0.2421,0.0309,0.2729,880.2699,0.143378,27.68,-1658.425965848,-1669.012670187,-1678.495586195,-1544.3881277691
CC1OCCC=CC1=O,3.1379,79.83,-0.2348,-0.0531,0.1817,1158.9706,0.159582,32.118,-1877.3155377551,-1888.8767635711,-1899.545671589,-1748.7903993931
CC(=O)C1OC2CCC12,3.5272,74.83,-0.2371,-0.0184,0.2188,1106.6217,0.158049,31.716,-1850.5723591931,-1862.0231434251,-1872.692051443,-1722.665944705
CC1CC(CO)OCO1,1.8946,75.28,-0.2602,0.0879,0.3481,1408.8567,0.183195,34.283,-1940.9844834221,-1954.0027851361,-1965.8576851641,-1798.9302510201
C1OC2OC3C1C3C=C2,2.0842,70.37,-0.2327,0.0045,0.2372,820.1495,0.139887,25.97,-1731.301096054,-1742.62386845,-1752.106784458,-1613.966953198
CC1NC2=CC(=O)CC12,5.1046,80.77,-0.2226,-0.0162,0.2064,1143.0839,0.14926,30.316,-1807.188896969,-1818.371734858,-1828.447646871,-1684.451901623
CC(CCC#C)C(N)=O,3.4257,82.02,-0.2441,0.029,0.2731,1700.0914,0.167952,38.865,-1931.9163508631,-1942.7145257351,-1953.976429758,-1799.3839400271
C#CCOC=NCC#N,1.7997,74.29,-0.2751,-0.0029,0.2723,1534.8113,0.109895,32.499,-1539.407588836,-1546.746306591,-1555.043230589,-1438.969753314
O=C1NC2CC1C=C2,3.5932,64.08,-0.2308,-0.0147,0.2161,716.2888,0.122585,23.661,-1544.850601902,-1554.617151978,-1562.914703485,-1442.976398279
CCC1(O)C(N)C1C#N,2.3492,76.85,-0.2402,0.0279,0.2682,1191.1459,0.157722,37.0,-1812.067151935,-1822.611813171,-1833.28009368,-1684.066611097
CC(C)C1OCOC1=N,1.7893,76.1,-0.2671,0.0188,0.2859,1215.273,0.170833,33.845,-1889.0355233481,-1901.0429080631,-1912.3048120861,-1753.9874289311
ON=C1COC(C1)C=O,2.5952,68.29,-0.2484,-0.0325,0.2159,1176.0927,0.122657,30.607,-1551.3974032991,-1560.297990955,-1569.187283449,-1442.593617789
COC1C2OC2(C)C1O,2.321,72.01,-0.2346,0.077,0.3115,1190.6048,0.156919,34.225,-1780.4356782631,-1791.518742221,-1802.187650239,-1651.841513911
CC1=CCc2c1n[nH]c2,1.8914,81.87,-0.208,0.002,0.2101,1077.4578,0.138959,28.889,-1763.870068172,-1774.3532335261,-1783.835522025,-1647.4439308391
CC1(C)C2C3C2C(=O)C13,3.4985,78.68,-0.2334,0.0105,0.2439,1024.0305,0.158385,32.117,-1899.634777867,-1911.4946979671,-1922.163605985,-1770.4237721681
CCn1nccn1,0.6337,59.12,-0.2569,0.0007,0.2576,717.6135,0.115917,22.306,-1335.464026291,-1343.916572521,-1351.621755532,-1243.335664947
COCCCO,2.365,54.26,-0.2515,0.078,0.3295,991.9169,0.141312,26.355,-1399.875942614,-1409.080872135,-1417.972674665,-1298.013661662
c1cc(c(c(c1)F)N)F,0.9765,68.85,-0.2095,0.0066,0.2161,1058.6752,0.100938,28.95,-1504.6109597681,-1512.4309769261,-1520.134904919,-1408.210517152
CC(C=O)C1OCC1O,4.299,72.26,-0.2418,-0.0193,0.2225,1280.0003,0.156488,34.517,-1800.3321061261,-1811.0267420131,-1821.6956500311,-1673.02057017
Cc1c(c(co1)OC)O,2.1812,72.91,-0.1945,0.0337,0.2282,1270.043,0.134262,33.447,-1694.7518343491,-1703.980609212,-1713.46352522,-1579.852426413
CC1CC2OC1CC2C,1.4356,83.71,-0.2476,0.0801,0.3277,1160.4199,0.208471,33.539,-2181.073191876,-2196.3247981211,-2209.365690159,-2025.457862475
C1OC(=O)C(C(=O)O1)N,2.8643,57.84,-0.2828,-0.0377,0.2451,975.946,0.102274,28.052,-1430.342759582,-1437.944403608,-1445.648331601,-1333.853210688
Cn1c(cc(n1)O)C#C,1.9839,79.59,-0.2185,-0.0195,0.1991,1203.3516,0.112313,31.352,-1561.042844138,-1568.994010677,-1577.290934675,-1458.99607554
O=CC12CC3CC1CN23,2.5755,75.33,-0.2408,-0.039,0.2018,958.7505,0.149559,27.811,-1771.9467365111,-1783.5744782811,-1793.650390294,-1648.9788178531
C1OC23CC=CC2OC13,1.4369,71.99,-0.2377,0.0031,0.2407,938.1149,0.137576,26.954,-1714.0985643281,-1725.0253785451,-1734.508294553,-1597.3687126391
NC12C3OC1CC23C#N,3.0728,70.66,-0.2437,0.0089,0.2525,984.7627,0.113011,29.099,-1525.0144149031,-1533.515279326,-1541.812203324,-1422.190162654
c1c(onc1O)CC=O,1.6416,66.03,-0.2535,-0.0418,0.2117,1396.9196,0.099733,28.592,-1452.8828828621,-1460.244190941,-1467.948118934,-1357.757538534
C#CCCCC=O,2.247,64.49,-0.2532,-0.0259,0.2274,1259.0437,0.122181,27.936,-1474.001070748,-1482.163080311,-1490.461259327,-1377.33205428
c1nc(n(n1)C(=O)N)N,1.5723,65.15,-0.2281,-0.0125,0.2156,1020.375,0.10349,29.413,-1404.028797176,-1411.485486623,-1419.189414616,-1307.047908735
OC1CC23CCC2(C1)N3,1.8515,77.97,-0.2134,0.0653,0.2787,1098.9354,0.173053,31.604,-1896.8649531411,-1909.7922660501,-1921.054170073,-1760.568743323
N=C1CC(C=O)N1C=O,5.1182,69.59,-0.2615,-0.0538,0.2077,1108.6874,0.111446,29.419,-1528.0252030851,-1536.0667309201,-1544.3630274091,-1425.893720772
CCC1OC(=N)C11CN1,4.011,78.24,-0.2543,0.0165,0.2708,1262.129,0.159158,32.917,-1797.823325144,-1809.15864772,-1819.827555738,-1669.135661951
CNC(C#N)C1CC1,3.1596,72.72,-0.2461,0.0319,0.2779,1118.7264,0.153876,31.324,-1707.128194356,-1717.6176348,-1727.694174322,-1587.813005587
OCC12CC1(CC2)C#N,3.8267,77.96,-0.2651,0.0131,0.2782,1207.4914,0.147938,32.386,-1792.2830481831,-1802.8214343291,-1812.897346342,-1670.526221895
CCc1c(nn[nH]1)C,4.6457,70.49,-0.2375,0.0059,0.2434,994.0792,0.142841,29.14,-1614.500335848,-1624.3854851251,-1633.869028642,-1501.736968548
c1nc(c(o1)N)N(=O)=O,6.0122,63.55,-0.2382,-0.0671,0.1711,1000.8239,0.077975,26.538,-1196.594402064,-1202.718889904,-1209.2368258871,-1112.703978872
NC1=C(C[NH3+])C([O-])=CO1,3.4157,72.26,-0.1799,0.0373,0.2171,1172.5473,0.137618,32.823,-1648.787427608,-1658.3977279431,-1667.880643951,-1532.997584401
O=CC1(OCC=C1)C#N,5.8523,68.52,-0.2668,-0.0598,0.207,1034.8765,0.099203,28.847,-1505.2510189481,-1512.538908474,-1520.242836467,-1409.941186974
COCC(O)C#CCO,2.291,77.99,-0.2583,0.0262,0.2844,1936.3471,0.155558,37.787,-1772.4117206801,-1782.197723535,-1792.866631553,-1646.899253027
c1(nc(no1)O)C(=O)N,5.6198,58.04,-0.2798,-0.0693,0.2104,1166.1671,0.077963,27.743,-1246.652677521,-1252.460273316,-1258.978209299,-1163.323874884
CC1NC(=O)NC1=N,1.3643,63.73,-0.2507,0.0066,0.2573,901.0504,0.120557,27.927,-1472.8163337561,-1481.372418971,-1489.669970478,-1372.066626261
CC12OCOC1CC=C2,1.5791,75.25,-0.2488,0.0119,0.2607,974.5593,0.160609,30.268,-1874.7734987961,-1886.817279033,-1897.486187051,-1745.460836639
CCC1C(OC)C1C#N,4.0198,80.54,-0.258,0.03,0.288,1298.9919,0.169392,35.626,-1923.559186001,-1935.0382081381,-1946.300112161,-1789.468670318
C1CC1OC(CO)CO,2.2305,75.09,-0.245,0.073,0.318,1310.0483,0.181661,35.926,-1913.7813407631,-1926.422509568,-1938.277409596,-1772.401680536
CC1CC1(NC=O)C=O,4.536,74.5,-0.2491,-0.0286,0.2205,1210.7891,0.145271,34.104,-1766.762257153,-1776.720824983,-1786.7961094871,-1645.7214186341
CC1C2CC(CC12)C#C,0.8611,88.51,-0.2552,0.0548,0.31,1291.0634,0.182996,34.536,-2070.747069532,-2083.7622337011,-2095.617133729,-1929.603980198
CC1(C)C2CCCC12C,0.1104,92.38,-0.2455,0.0794,0.3249,1198.2047,0.229273,38.474,-2349.711843063,-2365.7403054501,-2379.966561989,-2181.8180450591
CC12C3C4C3C1C4C2O,1.637,77.02,-0.2314,0.0826,0.314,932.0593,0.159985,30.37,-1869.2576946861,-1881.5568710861,-1892.225779104,-1739.5729196921
N=C1ON=C(O1)N(=O)=O,2.0151,55.39,-0.2943,-0.1317,0.1626,1080.8338,0.052551,24.157,-971.919824686,-976.4680099181,-981.7999538911,-901.478801891
C1C2CCC3=CCOC123,1.5169,82.4,-0.2046,0.0207,0.2253,1009.8087,0.161618,29.11,-1911.5361135611,-1923.9670668511,-1934.635974869,-1781.9216195751
CC1NC1C1(CO)CO1,2.5656,74.96,-0.2526,0.0654,0.3181,1248.2444,0.170186,34.758,-1842.390269342,-1854.3669061161,-1865.628810139,-1707.274403953
OC1C(O)C1OC=O,3.4742,54.52,-0.2602,-0.0006,0.2596,910.2988,0.105336,28.034,-1348.8080051761,-1356.365096063,-1364.069651565,-1254.959641663
OC1CC2OC12CC#N,2.9749,68.14,-0.2662,0.0222,0.2885,1148.4227,0.123503,30.508,-1608.1323745161,-1617.1716416611,-1626.061561664,-1499.3907123971
CC1C2CC11CN(C)C21,0.6588,89.31,-0.205,0.0762,0.2812,1190.0443,0.194197,33.606,-2017.2632224441,-2031.6036856211,-2044.050954145,-1868.1357085941
CCNC(C)(CC)C#N,4.1987,86.8,-0.2367,0.0361,0.2728,1507.5345,0.203692,40.653,-2125.110684238,-2138.4948236991,-2151.535715737,-1971.515933817
CC12CCC1(O2)C1CO1,1.8496,76.21,-0.2421,0.0627,0.3048,1125.5665,0.157755,32.317,-1828.9000808601,-1840.4487564961,-1851.117664514,-1700.17915969
C1C23CCC12OCC3,1.3166,70.06,-0.2114,0.0823,0.2937,775.362,0.155886,26.506,-1736.5395411861,-1748.4873125461,-1758.563852068,-1615.3317852731
CC1CC2(COC2)C1O,2.4462,77.53,-0.2446,0.0511,0.2957,1183.7112,0.181987,34.369,-1964.5411712821,-1977.491074515,-1989.345974543,-1822.943765432
N#CC1CCCN1,3.1752,60.32,-0.248,0.0289,0.2769,712.6219,0.12819,23.59,-1450.924427273,-1460.119944159,-1468.418123175,-1352.616984806
CC#CC1OC=NC1C,2.1853,81.19,-0.2454,0.0212,0.2665,1385.1689,0.146732,32.869,-1796.737107065,-1806.772230993,-1816.848143006,-1677.119458958
CCC1C2OCOC1C2,1.4506,77.35,-0.2418,0.0817,0.3235,1109.3485,0.184205,31.906,-1974.4420082841,-1988.0062428281,-1999.8611428561,-1832.168775241
CC1CC2(O)CC12CO,2.418,78.61,-0.2463,0.0705,0.3168,1183.8291,0.181044,36.741,-1967.1854942081,-1979.773952257,-1991.628852285,-1825.809599035
CC1C=CCOCC=C1,1.0156,86.15,-0.235,0.0114,0.2464,1115.8721,0.183695,33.482,-2030.8305945331,-2044.0271088031,-2055.881381322,-1889.4703870851
CCC(O)C1CC1(C)C,1.3801,90.02,-0.2523,0.075,0.3273,1612.7556,0.226086,42.033,-2289.314729322,-2304.430793623,-2318.657050162,-2122.672811773
OC12CC(C1)OCC=C2,1.8955,75.94,-0.2398,0.0062,0.246,1014.8,0.160144,31.419,-1848.4532613001,-1860.540967167,-1871.209247676,-1718.713893023
CNC1=C(C)OC(=N)O1,3.7823,73.93,-0.2106,0.0239,0.2345,1240.6133,0.135264,32.493,-1651.2014547311,-1660.65864287,-1670.141558878,-1535.842082698
CC12CCC1(CO)OC2,2.5845,77.76,-0.2429,0.0576,0.3005,1141.1845,0.181789,34.713,-1968.237199292,-1981.1569820931,-1993.0112546121,-1826.6642662931
Cc1c(nn[nH]1)C(=O)C,3.3726,73.44,-0.2497,-0.041,0.2087,1154.6137,0.123918,30.764,-1601.1663971071,-1609.8724569731,-1618.762376976,-1492.5621594591
OC1CC2CC(=O)OC12,5.4761,67.35,-0.2606,0.02,0.2807,998.6979,0.136965,29.131,-1704.1688619121,-1714.5321730471,-1724.0150890551,-1588.095384637
N=C1N=CNN=C1C#C,4.0252,79.04,-0.2296,-0.065,0.1646,1047.5775,0.090693,27.828,-1372.435601553,-1379.326905391,-1386.437837379,-1282.539289722
CN(C)C1C2OC=NC12,1.7551,75.17,-0.2173,0.0201,0.2374,1052.7651,0.159736,31.306,-1797.768731861,-1809.424711536,-1820.093619554,-1668.611064427
CCC(C)(NC=O)C#C,3.1358,81.59,-0.2526,0.0215,0.2741,1237.7349,0.167728,38.674,-1924.871934829,-1936.0102195791,-1947.271496093,-1790.676625143
COC1OC2CC2C1C,0.5195,77.87,-0.2379,0.0844,0.3224,1121.6682,0.182657,33.706,-1980.0356235101,-1993.177544497,-2005.032444525,-1838.010884031
CC1OCC11OC1C#C,1.4946,74.88,-0.255,0.0092,0.2642,1169.7577,0.132838,32.66,-1688.222603204,-1697.7481898241,-1707.231105832,-1573.3570807541
CC1OCC2OC2C=C1,1.6518,76.19,-0.2483,-0.01,0.2383,1138.5765,0.15982,31.332,-1844.560195464,-1856.442705888,-1867.111613906,-1715.263848541
OC1CC2=CCCC12O,1.3313,77.71,-0.2304,0.0116,0.242,1023.4766,0.158899,33.194,-1845.9451078271,-1857.517628805,-1868.186536823,-1716.90227454
CC12CC(O)C1C(O)C2,3.2105,77.8,-0.2409,0.0555,0.2964,1122.4498,0.182173,35.219,-1971.0936202601,-1984.169652802,-1996.023925321,-1829.009894935
CC1CC11COC1=N,2.7398,70.61,-0.2538,0.0271,0.2809,953.8669,0.142272,28.744,-1643.98572874,-1654.2718562681,-1663.755399785,-1530.2723128141
O=CC1C2OC3CC3C12,3.2067,73.0,-0.2382,-0.0275,0.2107,959.083,0.136432,28.329,-1712.0365697541,-1722.56868081,-1732.051596818,-1595.9574448981
CC12CC(=O)NC1C2O,3.5338,71.67,-0.2409,0.0251,0.2661,1071.6719,0.147323,32.929,-1768.598975996,-1779.1555599031,-1789.2314719161,-1646.2579388291
CNC1=CC(=O)CC1O,5.1183,79.19,-0.2185,-0.0154,0.2031,1293.3017,0.147819,33.37,-1776.4384459331,-1786.7252009701,-1796.801112983,-1654.751273144
CC1CN1C1=NNN=C1,1.7067,74.74,-0.2154,0.0019,0.2173,1145.9986,0.138134,29.34,-1626.042108885,-1636.205244649,-1645.688160657,-1509.824932049
Cn1cnc(n1)N(C)C,1.8766,81.12,-0.19,0.0234,0.2133,1324.0119,0.160237,33.145,-1781.353096421,-1792.299990926,-1802.968898944,-1652.814152861
CCOC1(CC1)C#CC,1.2505,89.64,-0.2276,0.0468,0.2744,1615.4496,0.179223,37.902,-2012.627185952,-2024.537934281,-2036.392834309,-1873.362231055
CC1CC(C=O)C(C)=C1,2.749,86.66,-0.2362,-0.0234,0.2128,1381.1649,0.181078,35.296,-2061.1072762741,-2073.7076569941,-2085.562557022,-1920.5640855441
CC1N=COC1=O,1.6932,50.16,-0.2743,-0.0288,0.2455,624.508,0.090797,21.509,-1231.769419059,-1238.655702825,-1245.174893826,-1152.420906009
NC(CCOC=N)C#N,4.7008,76.54,-0.2676,0.0158,0.2834,1982.4286,0.14695,34.733,-1702.061059181,-1711.588528328,-1721.664440341,-1582.097026106
OCC1NC(=N)NC1=O,0.8199,67.77,-0.2372,-0.0068,0.2304,1079.5832,0.125808,31.216,-1559.788453647,-1568.699081447,-1577.588373941,-1450.4707382661
OC1=C(F)C=CC(=N)O1,1.4827,68.64,-0.2033,-0.0466,0.1567,1083.8257,0.088313,28.335,-1384.2911290901,-1391.1661176941,-1398.277049682,-1294.4751384111
c1c[nH]c2c1nc([nH]2)O,3.6712,69.3,-0.1756,0.0506,0.2262,1050.0562,0.103966,27.987,-1480.068455269,-1487.934280584,-1495.638208577,-1383.117059751
CCC12CC1(N)C(=N)O2,1.8704,78.4,-0.2372,0.0229,0.2601,1217.5694,0.158872,34.388,-1800.0528646211,-1811.2124846771,-1821.8813926951,-1671.4179121841
N=C1OCC2=CN=NN12,5.6683,66.72,-0.2764,-0.0438,0.2326,936.4561,0.092449,23.761,-1341.2973499551,-1348.90589658,-1356.016828568,-1250.307289937
Cc1ccnc(n1)C=O,4.6413,76.5,-0.2563,-0.0777,0.1786,1183.062,0.112955,28.224,-1607.402581549,-1615.703270601,-1624.000194599,-1505.476294679
OCC1CC2NC12,1.4391,60.34,-0.2261,0.082,0.3082,767.2757,0.137696,25.348,-1464.437206079,-1474.404559035,-1483.295106547,-1359.092250177
CC12CCC(C)(CC1)O2,1.2289,84.19,-0.2474,0.075,0.3224,1101.504,0.207169,34.882,-2189.5395433041,-2204.6355273171,-2217.676419355,-2033.8005946301
CCC1CC(=O)C1C#N,5.1704,77.3,-0.2667,-0.0445,0.2222,1281.6876,0.146204,33.065,-1818.2330553691,-1828.4758847761,-1838.551796789,-1697.0962079731
CC1C2OC11CN(C)C21,1.7438,81.79,-0.219,0.0456,0.2646,1155.8173,0.169019,32.99,-1818.8373465361,-1831.40384177,-1842.665745793,-1682.821633241
COc1c[nH]c(n1)CO,2.9376,72.68,-0.1864,0.0347,0.2211,1406.3567,0.136178,32.282,-1653.7579263971,-1663.119105659,-1672.602021667,-1538.7894924711
CC1(O)C2CN2C1C#C,2.5762,77.46,-0.2296,0.0264,0.256,1060.1606,0.14517,34.46,-1747.4638453671,-1757.9037126,-1767.978997104,-1625.214424514
CC1CCCC1CCO,1.3599,88.31,-0.2609,0.0746,0.3355,1630.1056,0.229845,38.263,-2298.9595426521,-2314.7188036781,-2328.945687726,-2131.9611999911
CN=CN(C)C(=O)C=O,1.1498,78.68,-0.2535,-0.0892,0.1642,1488.2997,0.133315,33.858,-1656.239724492,-1665.045558289,-1674.528474297,-1542.242674498
CN1C2CC1(CO)C2O,3.3115,76.12,-0.2109,0.0657,0.2766,1102.6926,0.169555,35.204,-1816.777861998,-1828.7212407951,-1839.983144818,-1681.458683693
CN(C)C(=O)CC1CO1,4.3099,78.05,-0.2397,0.0297,0.2694,1564.3336,0.168779,35.502,-1876.0191041611,-1887.314266161,-1898.575542675,-1742.600650617
CN1C(C#C)C11CCC1,1.0804,86.85,-0.2223,0.0329,0.2552,1197.0457,0.16911,35.091,-1930.972577327,-1942.9247412501,-1954.186017764,-1796.25078759
CCC1(O)CC1(O)CC,1.8322,82.81,-0.2422,0.0712,0.3135,1447.0744,0.202002,41.358,-2106.9675165211,-2120.46586262,-2133.506754658,-1953.111094847
COC(=O)C(C)C1CC1,1.6242,79.51,-0.2599,0.0185,0.2784,1393.3187,0.180704,36.388,-2003.286714487,-2015.4829794111,-2027.3378794391,-1863.207252908
C(c1[nH]c(c(n1)O)N)O,1.9662,68.84,-0.1853,0.0361,0.2214,1294.7343,0.125074,33.086,-1544.5261797491,-1552.963038254,-1561.852958257,-1435.670938501
CN1CCc2c1cn[nH]2,2.8028,78.99,-0.1803,0.0265,0.2068,1084.145,0.151471,29.246,-1756.353137861,-1767.6056292491,-1777.681541262,-1633.1141353151
OCC1C2CCC2C1=O,3.5457,74.95,-0.2445,-0.0307,0.2138,1150.4347,0.159604,31.587,-1852.7975061071,-1864.436543039,-1875.105451057,-1724.2962130871
C1CN1C1CC2(CO2)C1,1.4978,79.89,-0.2294,0.0726,0.3021,1363.831,0.170645,32.041,-1881.3774035121,-1893.9577039441,-1905.219607967,-1746.028104775
CC1(CC1C#N)OC=N,0.9098,76.31,-0.2769,0.0013,0.2783,1321.3431,0.134213,33.202,-1689.379102291,-1698.68568827,-1708.168604278,-1574.4815768821
CC12CC1C1CC2(O)C1,1.2385,81.24,-0.2392,0.074,0.3132,991.2154,0.183698,33.119,-2017.558779183,-2031.2936961751,-2043.148596203,-1874.6894125901
O=C1CC2OCCC2N1,3.8996,71.37,-0.2383,0.0334,0.2717,1052.8946,0.150873,28.606,-1786.760968983,-1798.1151168291,-1808.191028842,-1664.013305984
ON=C1C2NC2CC1=O,3.728,70.95,-0.2358,-0.0653,0.1705,1066.0682,0.112956,28.839,-1482.289837129,-1490.887965447,-1499.184889445,-1379.144927781
CCN=CNC(=N)C=O,1.9039,84.5,-0.2396,-0.0837,0.1559,1916.4956,0.146135,34.488,-1713.018621339,-1722.8234494641,-1732.899361477,-1591.953937478
Cc1ncc(o1)N,2.5916,57.19,-0.196,0.0257,0.2217,717.3895,0.102764,24.011,-1288.23832646,-1295.59900703,-1302.711194036,-1202.4591011781
C1C=CC2(O1)CC(=O)C2,3.41,75.36,-0.2296,-0.0207,0.2089,1177.9271,0.13473,29.829,-1743.0380243901,-1753.2664210901,-1762.7493370981,-1627.512362472
Cc1c[nH]c(c1C)C,1.6198,79.76,-0.1859,0.0551,0.241,1025.1236,0.16482,32.973,-1863.376052829,-1874.493629782,-1885.163165309,-1737.7374558671
CC1=COC(=C1)C1CO1,2.2031,78.04,-0.2168,0.0057,0.2225,1365.5006,0.135805,30.1,-1742.4249480971,-1752.374103292,-1761.8570193,-1627.248808692
CCn1cnc(c1C)N,3.2878,82.94,-0.1788,0.0393,0.2181,1274.2558,0.171887,35.25,-1908.402333615,-1920.090316249,-1931.352220272,-1773.504213849
C1OC2=NCCCOC12,2.6466,73.08,-0.247,0.0178,0.2648,1058.3893,0.149929,28.805,-1740.331578073,-1751.585324479,-1761.661236492,-1617.518654138
C1OC1C1OCC11CO1,1.6883,68.61,-0.2596,0.0518,0.3115,1170.2796,0.134528,29.613,-1636.2504252971,-1646.257938829,-1655.740854837,-1520.998984812
COC1C=CCOC1=N,2.3487,76.66,-0.2498,-0.0032,0.2467,1138.9509,0.147648,31.562,-1747.710456404,-1758.161618799,-1768.237530812,-1626.5930617871
N#CC1(C#N)C2CCN12,5.1041,71.4,-0.285,-0.035,0.25,1022.7233,0.101435,28.105,-1480.602465428,-1488.2731354441,-1495.976435928,-1384.289874072
CC1OC2C(O)C12CO,0.9214,71.0,-0.2366,0.0596,0.2962,1121.8589,0.157804,34.349,-1776.7465528521,-1787.9111929801,-1798.580100998,-1648.150505973
OCC(C=O)C(=O)CO,3.8485,66.52,-0.2666,-0.0568,0.2098,1391.2587,0.131644,34.983,-1640.6034552301,-1649.234214016,-1658.717130024,-1526.909492083
CC12C3CC1C3CC2=O,2.874,79.44,-0.2313,-0.0095,0.2219,989.3662,0.160476,29.908,-1907.857028294,-1920.0878062131,-1930.756714231,-1778.4703200751
CCCC(OC)C1CC1,1.0764,90.12,-0.2454,0.0919,0.3373,1713.2662,0.226998,39.924,-2279.65234574,-2294.9328173991,-2309.159701447,-2113.423329113
CC1(CC1)c2[nH]ncn2,3.1894,77.71,-0.241,0.0163,0.2573,1150.8941,0.150077,30.307,-1768.346717378,-1779.3588728191,-1789.434157323,-1645.6649428241
C[NH2+]CC1=CC([O-])=CO1,5.9278,91.72,-0.1902,-0.1097,0.0805,2292.1387,0.142627,36.232,-1721.954349499,-1731.0676627061,-1741.143574719,-1604.7074303941
NC(=N)N1CC(O)C1=O,2.2261,68.92,-0.2361,-0.019,0.2172,1205.457,0.12456,32.397,-1544.137751678,-1552.755332775,-1561.645252778,-1435.073549933
OCC12CCC1C(O)C2,2.2947,77.55,-0.2549,0.0608,0.3157,1244.4794,0.182283,34.963,-1964.8944588491,-1977.8173791951,-1989.672279223,-1823.312113215
CC1=CCC(=O)C2OC12,2.9429,74.62,-0.2392,-0.0321,0.2071,1109.6097,0.135572,30.24,-1746.3613120541,-1756.4874247871,-1765.9703407951,-1630.6153944771
CC(C1CO1)C1CC1C,1.9125,85.46,-0.2575,0.0847,0.3422,1401.2586,0.204336,37.231,-2144.4040759521,-2158.565699064,-2171.606591102,-1990.5683620751
C1OC1C1CC11COC1,3.0943,76.53,-0.2437,0.0666,0.3103,1330.0912,0.158645,31.061,-1818.2248977521,-1829.8269116531,-1840.495819671,-1690.0147689081
CC1NC(C)C(=O)C1=O,4.4923,73.24,-0.2317,-0.0913,0.1404,1197.6147,0.146032,33.408,-1769.208914744,-1779.459274259,-1789.535186272,-1647.438283258
CC(=O)OCC1CCC1,2.06,80.34,-0.2645,0.02,0.2844,1754.4808,0.18121,34.819,-2007.2946144701,-2019.694819819,-2031.549719847,-1867.745397996
CNC(=O)NC(=O)OC,5.2586,69.03,-0.2548,0.0183,0.2731,1650.5623,0.134282,34.655,-1633.579746993,-1642.0642961821,-1651.54721219,-1519.998107957
c1cnc(cn1)CO,1.8841,65.9,-0.2425,-0.0454,0.1971,927.8068,0.109097,24.897,-1438.372364746,-1446.456563193,-1454.161118695,-1344.334493515
CC1(C)C2OC2C1(C)O,1.1995,77.47,-0.2446,0.0675,0.3121,1053.7577,0.179096,37.664,-1966.1017861651,-1978.7235021911,-1990.5784022191,-1824.07453665
CC1OC2C3OC1C23C,2.2109,74.47,-0.2143,0.07,0.2843,1029.4544,0.158957,31.086,-1836.81924444,-1848.7500730571,-1859.418981075,-1707.3917481361
CC1CC([NH2+]1)C([O-])=O,5.4431,64.49,-0.2458,0.0183,0.2641,1076.7293,0.143025,28.653,-1614.357891305,-1624.5649526991,-1634.048496216,-1500.85720093
CCC1(CC1)C(=O)CO,3.4157,79.58,-0.2628,-0.0232,0.2396,1333.1606,0.180647,36.702,-1993.215822546,-2005.6831713581,-2017.538071386,-1852.2365130611
CC1=CCCCOC1,1.1351,77.58,-0.2309,0.0192,0.2501,1028.2201,0.178366,30.499,-1892.9982426831,-1905.7680508331,-1917.030582365,-1759.8201250861
OCC1(O)C=CC2OC12,1.5774,68.22,-0.2446,-0.0029,0.2417,1047.1192,0.135186,31.644,-1667.5323764561,-1677.5129071011,-1686.9951956,-1551.5072173741
C1CC1(C#N)C(=O)CO,3.3346,71.11,-0.2803,-0.0482,0.2322,1218.309,0.122558,32.314,-1635.6429965851,-1644.227319705,-1653.117239708,-1527.348748383
CC12CC3C1C2C3C=O,3.4497,80.82,-0.2362,-0.0155,0.2207,1234.5967,0.158809,31.127,-1890.028870095,-1901.8731024701,-1912.542010488,-1761.232647845
OC12CC3C(CC13)OC2,0.6571,73.7,-0.2378,0.0673,0.3051,910.6462,0.161323,29.484,-1841.1189361081,-1853.677273725,-1864.346181743,-1710.8380275641
CC#CC(=O)C#CC,4.1354,81.15,-0.2536,-0.0667,0.1869,1495.2295,0.103485,30.72,-1491.611483324,-1497.929243936,-1505.633799438,-1403.1829150441
CCCNC(=O)CC=O,3.724,78.64,-0.247,-0.0259,0.2212,1918.0476,0.168411,36.488,-1906.1696565931,-1917.195617232,-1928.457521255,-1773.964177946
CCc1cnncn1,3.3109,68.68,-0.2356,-0.0697,0.1659,949.6333,0.120416,25.373,-1489.365628613,-1498.2436259451,-1506.541177452,-1388.8725722991
CC1C2C3N2C1C3=O,3.1168,64.26,-0.248,-0.0152,0.2328,768.2297,0.119496,25.06,-1500.478185494,-1509.735825771,-1518.033377278,-1399.2471785961
C(#CC#N)C#CC(=O)N,5.3187,96.37,-0.2772,-0.1042,0.173,2214.4291,0.065129,29.929,-1309.7386673271,-1313.906582105,-1319.831522083,-1235.189970618
c1nnn(n1)C2CCC2,2.9176,74.26,-0.2844,-0.0235,0.2609,1204.2402,0.138993,26.931,-1628.043235086,-1638.554638345,-1648.037554353,-1511.948422505
C1C2OC3C=CC1C23,1.8027,67.36,-0.2325,0.0013,0.2338,686.8743,0.133538,23.081,-1619.385493413,-1630.178020704,-1639.068568216,-1510.955075758
CC1(O)CC2OC2C1O,2.3436,69.87,-0.2566,0.0615,0.3181,1019.0754,0.158291,33.979,-1802.9795665971,-1814.483061585,-1825.151342094,-1673.582818234
CC12CC(C1)C2(C)C#N,4.0504,83.76,-0.2926,0.0308,0.3235,1074.3457,0.170673,34.059,-1963.0100493221,-1975.2709476731,-1986.532851696,-1827.6620056031
OC1CC11C2NC1C2O,0.822,72.63,-0.2443,0.0695,0.3138,1093.7244,0.147541,31.698,-1680.88325794,-1691.865292949,-1701.941204962,-1558.005700578
NC(=O)C12COCC1N2,2.767,68.25,-0.2423,0.0184,0.2607,1089.8495,0.138134,30.173,-1648.751659595,-1658.912285323,-1668.394573822,-1532.411490995
CC(C)OCC1COC1,2.2226,82.97,-0.2425,0.0809,0.3235,1786.623,0.203752,37.036,-2096.5502396121,-2110.39434317,-2123.435235208,-1943.79070367
CC#Cc1c[nH]cc1O,1.7934,85.71,-0.1938,0.0185,0.2122,1440.6227,0.124255,32.727,-1686.15433354,-1694.6890834491,-1703.579003452,-1578.5898783051
N=C1CC(O1)C1CCO1,3.5189,73.03,-0.2532,0.0315,0.2847,1163.9818,0.148309,29.718,-1737.802089294,-1748.740826182,-1758.816738195,-1615.737783596
CC1=CCC2(C)CC12,0.219,80.92,-0.2151,0.0317,0.2468,989.9167,0.177314,31.243,-1949.006558478,-1961.800839479,-1973.063371011,-1815.5987725871
CC(O)(C=O)C(O)CO,1.6915,67.57,-0.257,-0.0384,0.2185,1187.6803,0.156031,37.317,-1761.2226077011,-1771.79676186,-1782.4656698781,-1632.91646998
OC1CC11COCC1=O,2.451,69.46,-0.2418,-0.0252,0.2166,1100.2967,0.135171,30.967,-1684.3766005431,-1694.236021951,-1703.718937959,-1568.8327408641
OC1CCC11CN1C=O,4.6138,74.88,-0.247,0.0033,0.2503,1274.1025,0.146328,32.448,-1735.3968472971,-1745.8141242061,-1755.890036219,-1613.5402470781
CC1(CN1C1CC1)C=O,3.0229,81.98,-0.2395,-0.0214,0.2181,1352.1766,0.168425,34.854,-1906.022191978,-1917.8475990831,-1929.109503106,-1771.617294286
C1CC(=O)CN=COC1,3.9265,73.3,-0.2389,-0.0243,0.2146,1084.3693,0.148835,30.317,-1757.8779847311,-1768.802288912,-1778.878200925,-1635.4421937051
CC12CN3C4C(OC14)C23,1.1344,72.92,-0.2273,0.0592,0.2864,855.9256,0.149896,26.952,-1753.092601097,-1765.1037508661,-1775.179662879,-1629.233619659
OC1CCC1(O)CC#C,2.1709,77.03,-0.2496,0.0365,0.2861,1259.0625,0.156766,36.206,-1834.3562716151,-1845.3012835931,-1855.970191611,-1706.2327390131
C1OC=NC2C3OC3C12,2.6839,67.7,-0.2469,0.0217,0.2686,911.3193,0.126931,25.804,-1601.218480354,-1611.3364354701,-1620.226355473,-1490.953226383
COC1C=CC2CC1C2,0.8899,84.02,-0.2373,0.012,0.2492,1162.6834,0.184377,31.755,-2027.502286797,-2041.1229971511,-2052.977897179,-1885.3495354821
NC1=CC=C(N1)C1CO1,2.754,78.74,-0.1818,0.0373,0.2191,1357.2664,0.137161,31.262,-1691.999579875,-1701.8012704551,-1711.284186463,-1576.715508922
COCC(=NCC#N)N,4.0659,76.12,-0.2471,0.0121,0.2592,1647.4322,0.146394,35.113,-1705.371169156,-1714.992764653,-1725.068676666,-1584.5675290391
CNC(=O)c1c[nH]cn1,4.1484,74.41,-0.2346,0.0005,0.2351,1300.4969,0.126758,29.803,-1627.127071946,-1636.112373317,-1645.00229332,-1518.118090993
CC1N2CC2CC11CC1,1.3534,84.6,-0.2248,0.0886,0.3134,1080.3894,0.195801,33.328,-2086.932409169,-2101.384568948,-2113.832464981,-1937.71014146
C1C=CN2C1=CCC2=O,3.5151,79.15,-0.1974,-0.0067,0.1907,1029.0614,0.126375,27.418,-1712.5134765941,-1722.3678779301,-1731.257797933,-1602.68936145
c1ccc(cc1)CC#N,3.8719,82.12,-0.2572,-0.0155,0.2416,1279.9184,0.126888,28.27,-1780.865521928,-1790.3390253011,-1799.228317795,-1672.666655094
CC(O)C1(CCC1)C=O,2.933,78.6,-0.2534,-0.0353,0.218,1167.4139,0.181073,35.919,-1988.8050617851,-2001.4932937651,-2013.348193793,-1847.289859614
OC1CN2N=CC=C12,1.3183,64.26,-0.2459,0.0157,0.2616,835.2701,0.109807,23.948,-1398.477852562,-1406.926006229,-1414.630561731,-1303.723993562
COC1CC(C)=CC1O,1.5676,81.74,-0.2367,0.0227,0.2594,1339.1034,0.181707,35.718,-1991.024561118,-2003.6738875401,-2015.528787568,-1849.8563714241
C1CC2CCOC2C1,1.4946,73.14,-0.2399,0.0779,0.3179,886.4057,0.181097,27.175,-1905.5779156061,-1919.1001070471,-1930.362638579,-1771.5708586201
CC1(CC(C1O)(C)C)C,1.4001,88.26,-0.2443,0.0636,0.3079,1268.963,0.226097,42.168,-2292.833799794,-2308.2265955641,-2322.453479612,-2125.1652775211
CC#Cc1c(nco1)C,2.1321,87.0,-0.216,-0.0185,0.1974,1449.9899,0.123507,31.18,-1691.3463430061,-1699.8597576091,-1708.749677612,-1584.5926293991
N#CC1C2OC1C21CC1,5.2721,74.96,-0.2606,0.0177,0.2783,1167.7113,0.123881,28.86,-1622.008481033,-1631.54850036,-1640.438420363,-1512.523220749
CC12CC1(CC2)C1CO1,1.5106,83.73,-0.2377,0.0846,0.3223,1199.2496,0.182056,33.666,-2010.9071837831,-2024.0829902561,-2035.937262775,-1869.2394969251
COC(=O)C(C)OC=O,2.8586,66.92,-0.2796,-0.015,0.2646,1354.3512,0.13232,33.957,-1667.9182944911,-1676.6030190511,-1686.085935059,-1554.6121319061
CC(C)CC(C)OC=O,3.9684,83.85,-0.2742,0.0094,0.2837,1643.3301,0.202268,39.674,-2138.0994930291,-2151.4848875081,-2164.525779546,-1985.520679679
CC1CCC2(CO2)CO1,2.4578,79.14,-0.2429,0.0784,0.3213,1251.3785,0.182952,33.233,-1984.4859173381,-1997.8330337681,-2009.687306287,-1842.1894664621
CC(O)CCCC#N,5.1811,72.87,-0.2768,0.0379,0.3147,1638.047,0.163847,33.866,-1791.507447059,-1802.340762435,-1813.010297962,-1666.423568053
C1CC(=O)CNCC=C1,2.3436,80.22,-0.2128,-0.0173,0.1955,1097.9951,0.173183,32.335,-1932.021772375,-1944.5951702081,-1955.856446722,-1796.3317362511
CC1C2CCC1O2,1.7666,62.71,-0.2413,0.0888,0.3301,644.2272,0.150568,24.094,-1602.7891353811,-1614.1263404841,-1623.61051151,-1490.261711465
C1CC1N=COCC#N,3.1313,77.21,-0.248,-0.0042,0.2438,1630.3674,0.134513,32.145,-1675.080682217,-1684.399818376,-1693.882734384,-1561.138225506
COC(C=O)(C#C)C#C,2.7765,74.3,-0.2602,-0.0433,0.2169,1115.168,0.106307,35.373,-1553.0609296581,-1560.028162085,-1568.325086083,-1452.3746005721
CC1(O)CC(=O)C11CC1,3.3548,76.93,-0.2344,-0.0175,0.2169,1092.0664,0.156639,34.913,-1862.136722554,-1873.2963426101,-1883.965250628,-1733.7352034651
CC1OC1C1(CN1)C#N,3.3553,72.7,-0.2758,0.0114,0.2871,1116.3418,0.135429,31.825,-1667.0811974851,-1676.7379334861,-1686.220849494,-1551.6471518811
OC1C2C3NC3C2C1=O,4.8288,67.53,-0.2205,-0.0256,0.195,912.2605,0.125013,28.2,-1584.9339942951,-1594.722507186,-1603.612427189,-1474.873935767
CCN1CC1CC(C)=O,3.448,83.81,-0.2215,-0.0133,0.2082,1559.0595,0.191057,37.631,-2047.04103453,-2059.9206567551,-2072.368552788,-1900.9832947081
CC(NC=O)C(O)C#C,3.5385,75.75,-0.2503,0.0146,0.2649,1412.6418,0.144739,36.649,-1742.960213274,-1752.489564948,-1762.564849452,-1622.570729097
COC1C2C3CC2(O)C13,1.9907,76.45,-0.2404,0.0773,0.3177,1195.3892,0.158286,31.837,-1805.9934923241,-1817.6977901921,-1828.366070701,-1677.0987511611
CC1N(C)CC1(O)C=O,2.2595,76.56,-0.2277,-0.0337,0.194,1199.6945,0.167631,36.41,-1865.572334329,-1877.0720642631,-1888.333968286,-1730.9327482711
CC#CC(O)C(F)(F)F,2.7364,59.1,-0.2693,0.0227,0.292,1354.1271,0.094609,32.864,-1386.2401720441,-1392.5529125841,-1400.2568405771,-1293.5633678341
CNc1c([nH]cn1)O,1.626,63.54,-0.1943,0.0442,0.2386,922.1396,0.120831,27.934,-1441.830566845,-1450.398574731,-1458.696126238,-1340.923354591
OC1CC2C3CC=C1C23,1.7012,80.47,-0.2203,-0.0012,0.2191,985.2867,0.161611,29.559,-1886.2073402851,-1898.638293575,-1909.307201593,-1756.4491467381
CN1N=COC(=O)C1=N,2.6233,68.38,-0.2346,-0.0602,0.1744,1019.3095,0.101681,28.076,-1416.046849544,-1423.583232634,-1431.287160627,-1319.636994293
CCC1(CN2CC12)C=O,3.3073,78.53,-0.2402,-0.0278,0.2124,1166.8162,0.169743,33.508,-1900.623732051,-1912.7340282421,-1923.995932265,-1765.869311846
CC12OC(=N)C1C2O,2.9357,63.34,-0.2517,0.0141,0.2658,845.8535,0.117839,28.215,-1456.409483442,-1465.08918793,-1473.386739437,-1355.451442959
CC(CO)C=O,1.4722,50.03,-0.2523,-0.0219,0.2304,656.247,0.117353,24.974,-1290.452805721,-1298.247722519,-1305.953533039,-1201.337742595
CN1C=NC2=C1ON=N2,3.33,75.41,-0.2193,-0.0779,0.1414,1098.7892,0.089699,27.466,-1355.856186264,-1362.4538158901,-1369.564747878,-1266.197700344
CC1CC=CC1C,0.1293,71.81,-0.2345,0.0292,0.2637,772.1444,0.172517,28.207,-1802.954466237,-1815.264937799,-1825.935100835,-1678.183714222
C(CO)C(=O)C(=O)C#N,3.8465,64.43,-0.2842,-0.1341,0.1501,1553.121,0.097297,32.158,-1458.4375925301,-1464.7591181961,-1472.4630461891,-1364.542793351
OCC1CN=C(N1)C#N,5.468,72.21,-0.2447,-0.0461,0.1986,1261.8071,0.125648,30.504,-1586.6445838291,-1595.582194516,-1604.47148701,-1477.5326914
C1CC23CC(C=C2)N13,0.7911,73.4,-0.2114,0.0063,0.2177,719.3959,0.143727,25.252,-1627.03043556,-1638.5056926431,-1647.98923616,-1511.9095169471
O=C1C2CN2CC2NC12,3.4749,73.08,-0.2329,-0.0253,0.2075,953.6899,0.138732,27.957,-1668.900346076,-1679.642045138,-1689.124961146,-1551.978476633
C#CCCC(=O)CC=O,2.1104,76.94,-0.2529,-0.0435,0.2094,1862.2135,0.131205,34.642,-1732.8341005411,-1741.5721633661,-1751.055079374,-1620.15293692
OC(C#C)C1CC1C#N,4.6158,75.24,-0.277,0.0157,0.2927,1232.2357,0.122265,33.507,-1648.7679748291,-1657.1646727581,-1666.053965252,-1541.012129349
OC1CC1CCNC=O,4.4827,77.78,-0.2471,0.0364,0.2835,1893.6242,0.170224,35.409,-1878.2473886201,-1889.7741014411,-1901.036005464,-1744.767439194
NC(=O)C1CC(O1)C#C,2.5263,71.83,-0.2407,0.0077,0.2484,1363.315,0.122934,32.485,-1611.571751345,-1620.167997136,-1629.057917139,-1503.593767679
CC1COCCCOC1,1.1427,82.07,-0.237,0.0772,0.3143,1265.7282,0.207092,35.157,-2106.6280341521,-2121.3387276391,-2134.378992168,-1951.520359532
CC(C=O)C1=CN=NO1,2.6786,69.09,-0.2645,-0.0582,0.2063,1219.4066,0.110623,29.447,-1506.0699181931,-1514.069402925,-1522.365699414,-1404.3074111721
CC(C)C1(C)OC1C=O,3.2285,79.99,-0.256,-0.0409,0.2151,1241.4431,0.178591,37.696,-1986.8051906021,-1998.9550198601,-2010.8099198881,-1846.029194033
CCOCCC(N)C#N,3.5697,81.62,-0.2567,0.0263,0.283,2154.2644,0.181183,37.815,-1941.0284090521,-1952.7948303111,-1964.649730339,-1801.315412729
c1c(c(=O)nn[nH]1)N,7.0766,62.54,-0.218,-0.0485,0.1696,782.7127,0.085838,24.746,-1187.988116129,-1194.580725683,-1201.099289175,-1105.850325574
CCC1(CC1C)C(N)=O,3.3283,83.28,-0.2412,0.033,0.2742,1290.093,0.193069,38.863,-2073.9097148921,-2086.9506069301,-2099.398502963,-1926.2455520301
CC(C)COCC#N,4.4906,73.58,-0.2819,0.0107,0.2926,1527.2001,0.163122,33.465,-1781.337408696,-1792.1267984421,-1802.796333969,-1656.3978567601
CC1CC1(C)CC=O,2.8696,76.09,-0.242,-0.0193,0.2227,1220.0523,0.174254,33.932,-1891.5455593481,-1903.3998318671,-1914.662363399,-1759.6506976561
OC1C(CC11CN1)C#N,3.1844,74.57,-0.2584,0.0248,0.2832,1235.9782,0.136229,31.655,-1671.6168325371,-1681.42291568,-1690.905831688,-1555.9675513461
OC1C2C3CC3C(O)C12,2.5703,72.83,-0.229,0.0526,0.2816,943.8802,0.161432,30.981,-1838.9251646441,-1851.1546875451,-1861.823595563,-1709.0628046031
CN=C1OC=CC=N1,4.2826,70.32,-0.227,-0.0642,0.1628,898.1593,0.107638,25.436,-1425.254289101,-1433.232438527,-1440.936994029,-1331.295484004
O=C1CC2(C1)C1CC2C1,2.877,80.12,-0.2391,-0.02,0.219,1174.424,0.159307,30.039,-1885.208345957,-1897.4090034441,-1908.077911462,-1756.3970634911
CN=C1OC(C)C1N,1.1626,71.17,-0.2397,0.0253,0.265,1057.5071,0.15324,31.947,-1660.428347067,-1670.718239649,-1680.794779171,-1540.970086246
CCC1(C)OC1C#N,4.028,69.46,-0.2921,-0.0003,0.2918,1038.2404,0.140011,31.442,-1653.010563178,-1662.586978027,-1672.069894035,-1540.284846418
C#CC1C2C3CN1C23,1.7583,69.88,-0.2297,0.0272,0.2569,788.6831,0.119425,25.331,-1501.695552954,-1511.0761849951,-1519.373736502,-1400.5072166681
OC12CC=CC3CC1C23,1.2624,78.96,-0.2334,0.0221,0.2554,971.977,0.161155,30.285,-1897.66879217,-1910.020051817,-1920.688959835,-1767.935698983
CCC(C)C1COCO1,1.2595,81.44,-0.2495,0.0789,0.3284,1495.4496,0.205471,36.181,-2115.984193342,-2130.1301287291,-2143.171020767,-1962.3053567151
Cn1nc(nn1)NC=O,5.6271,68.43,-0.2533,-0.0287,0.2246,1292.5473,0.101998,27.689,-1359.649478169,-1366.989450942,-1374.693378935,-1263.646876259
O=C1NC2CCC(C2)N1,4.258,74.01,-0.2326,0.0609,0.2936,990.3544,0.16444,29.424,-1857.797497819,-1870.1694652631,-1880.838373281,-1727.704841975
CC1C2C3CC=C1C23O,1.1446,82.08,-0.2084,-0.0316,0.1768,1023.2403,0.158502,32.13,-1847.771159017,-1859.6624545671,-1870.330735076,-1718.4854797471
C1CC11CC2C=CCC12,0.1036,87.03,-0.2323,0.0284,0.2607,1091.915,0.184652,31.032,-2082.7531992291,-2096.6713488491,-2108.526248877,-1940.5427170861
COC(=O)COC(=O)N,1.6643,62.17,-0.2698,0.0131,0.2829,1416.8953,0.122568,33.237,-1569.0931570991,-1577.1629228391,-1586.0522153331,-1461.5889427281
CC1CC23COC2CN13,2.5009,78.3,-0.2114,0.0673,0.2787,1074.4139,0.171616,30.911,-1880.6651807971,-1893.5705308911,-1904.832434914,-1744.6438199211
CN(C)C1C2OC1C2=O,3.3297,73.57,-0.2293,-0.0136,0.2157,1235.6237,0.145292,32.061,-1694.4073319081,-1704.9651708331,-1715.041082846,-1572.300355598
CCC1(CO1)CC,1.6915,66.92,-0.2581,0.0903,0.3484,870.2615,0.170241,30.315,-1732.839120613,-1744.499492851,-1755.169655887,-1608.938096072
CCc1c(cco1)C#N,4.0404,78.33,-0.2418,-0.0246,0.2172,1204.4814,0.125078,30.038,-1712.4024075011,-1721.4096716871,-1730.29959169,-1604.0328582191
OC1C=CC2N=COC12,0.6327,68.29,-0.2574,-0.0028,0.2546,935.7853,0.127161,27.058,-1637.0542643261,-1646.968906526,-1655.858826529,-1526.9509076771
c1nc(nc(n1)F)CO,1.4971,61.5,-0.2764,-0.0682,0.2082,1118.1419,0.089911,26.199,-1355.578827286,-1362.4914664301,-1369.6023984181,-1265.957364397
OCC12COC1C(=O)O2,2.9056,61.15,-0.2664,-0.0207,0.2457,1071.0922,0.111973,28.651,-1498.6960599341,-1507.110955624,-1515.4078796221,-1396.0519027681
C1C2CC3C1C=CC3O2,1.5611,77.25,-0.2298,0.0095,0.2393,854.7923,0.164349,26.402,-1925.6682437501,-1938.8346375881,-1949.503545606,-1795.1313115341
N#CC1CC2NC12C#N,5.3415,72.26,-0.2759,-0.0159,0.26,1080.3884,0.102092,28.031,-1488.760709937,-1496.4238498451,-1504.127777838,-1392.64327388
N#CC1CC2OC2CO1,4.8466,68.94,-0.2823,0.0099,0.2922,1136.6326,0.125476,28.167,-1618.4730953271,-1628.02189978,-1636.911819783,-1508.888688621
c1cc(=O)cc(nc1)O,4.4844,77.3,-0.2408,-0.1005,0.1403,1095.6295,0.102576,27.29,-1527.2301491821,-1535.1229573841,-1542.826885377,-1431.120870742
OCC1=CC2CN2CC1,2.4479,81.93,-0.2093,0.024,0.2333,1296.075,0.172119,32.473,-1909.7539880011,-1922.203766561,-1933.465043075,-1774.3482134541
COC1C2C(C)C1C2=O,2.885,77.03,-0.237,0.0044,0.2415,1196.9272,0.157928,32.952,-1828.9502815801,-1840.296899318,-1850.965179827,-1700.4527536141
C1CN1C1C2COC12,1.2039,67.88,-0.2124,0.0717,0.284,864.5796,0.142736,26.453,-1591.595629839,-1602.3341913561,-1611.817734873,-1477.963790083
CC12C3CC(C)(C1O)N23,1.6295,78.91,-0.2401,0.0656,0.3056,1055.7891,0.169902,34.278,-1900.2145961831,-1912.4353339581,-1923.697237981,-1764.5120098791
CC1(O)C2CC3CC1C23,1.2486,81.07,-0.2477,0.0782,0.3258,1002.0972,0.183184,32.7,-2014.560541181,-2028.301733263,-2040.156633291,-1871.733217691
CC(C)(CCCOC)O,2.2623,87.02,-0.2496,0.0636,0.3133,2131.833,0.225031,42.761,-2237.0087166271,-2251.745765492,-2265.97264954,-2071.009995803
OC1CC(O)C(C=O)=C1,4.2432,73.52,-0.2568,-0.0713,0.1855,1250.0212,0.135167,32.074,-1696.1260790591,-1705.801012821,-1715.2839288291,-1580.735959085
OC12CN3CC1CC23,2.1838,66.87,-0.2215,0.0718,0.2933,723.6644,0.144712,25.593,-1610.601622431,-1621.8992944671,-1631.382837984,-1495.4637610751
C1COC(=O)OCC1=O,2.1751,61.31,-0.2662,-0.0427,0.2235,1049.6476,0.112688,28.102,-1539.0317109451,-1547.502454936,-1555.799378934,-1436.501132908
CN=C1OCC1CC=O,2.9901,75.88,-0.2482,-0.0245,0.2237,1441.288,0.14566,32.609,-1750.48028113,-1760.43884896,-1770.514760973,-1629.969060207
CC1CC2(C)C(O)C2O1,1.8824,78.02,-0.2323,0.0768,0.3091,1148.008,0.182021,34.959,-1983.608032247,-1996.6558268841,-2008.510726912,-1841.5399946471
CNc1ncc(o1)C#N,5.5327,76.66,-0.2241,-0.0339,0.1902,1347.025,0.102203,28.799,-1482.4900125,-1489.743389031,-1497.447317024,-1386.710803794
COC1C=CCC1(C)C,1.0291,87.21,-0.2412,0.0209,0.2621,1241.4037,0.204499,37.454,-2168.2343577361,-2182.5114425041,-2195.552334542,-2013.7246991931
c1c[nH]cc1CCC=O,4.1107,80.12,-0.2091,-0.0154,0.1937,1692.7985,0.147923,31.637,-1830.2247523591,-1840.6828173531,-1850.758729366,-1709.461900327
O=C1CCC2(NC12)C#C,2.9136,76.88,-0.2338,-0.0278,0.206,1128.324,0.12418,30.424,-1658.327446935,-1667.6152076441,-1676.505127647,-1549.1283307551
C1CC1C(=O)C#CCO,2.9759,83.04,-0.2559,-0.0484,0.2075,1854.4725,0.133716,33.547,-1714.1431174671,-1723.113986131,-1732.596902139,-1600.914765998
C1CC1C1OCCC=C1,1.1754,84.43,-0.2427,0.0232,0.266,1235.4941,0.184217,32.135,-2033.508802945,-2047.0341319311,-2058.889031959,-1891.591367505
OCC1=CC2C3OC2C13,2.6474,73.31,-0.2215,0.0026,0.2241,1188.2396,0.13554,29.085,-1680.0976166721,-1690.508618491,-1699.9915344991,-1564.189801773
CC(=O)C(=O)C(O)CO,1.364,65.49,-0.2561,-0.097,0.159,1209.4007,0.131843,35.59,-1647.8248288021,-1656.462490187,-1665.9454061951,-1534.114550421
CCc1cc(on1)OC,1.9132,76.57,-0.2248,0.0143,0.2391,1485.2394,0.146734,32.445,-1749.3815128711,-1759.619949715,-1769.695861728,-1628.102848441
COC1C(=O)CC1(C)C,2.2472,79.73,-0.2248,-0.0221,0.2027,1240.7653,0.179001,37.279,-1989.0786557091,-2001.343946623,-2013.198846651,-1848.1238190751
C1CC2OC=NCC2O1,2.2002,71.7,-0.2519,0.0184,0.2702,1060.854,0.151197,27.692,-1756.139784801,-1767.665242604,-1777.741154617,-1632.951610484
CC1=CC(=O)C2CN2C1,3.8812,80.56,-0.2314,-0.0481,0.1834,1121.1258,0.148479,30.595,-1808.2261693461,-1819.239579805,-1829.315491818,-1685.678681718
COC1CCC2NC12,1.8345,71.33,-0.2302,0.0772,0.3074,991.5285,0.167159,28.895,-1760.224868391,-1772.356499888,-1783.026035415,-1633.127940513
CC(C)OC(CO)CO,2.1895,78.47,-0.2503,0.0681,0.3184,1414.2938,0.203777,39.712,-2056.377113432,-2070.0392393801,-2083.0801314181,-1902.3995825211
C1NC1C1OCCO1,1.3144,64.89,-0.2488,0.0803,0.3291,1028.712,0.14356,26.695,-1578.201450234,-1588.628767287,-1598.111683295,-1464.823751623
C#CC1C2CC3CC3C12,0.917,84.0,-0.2351,0.0437,0.2788,1025.2223,0.160622,31.091,-1928.301899023,-1940.444825682,-1951.1137337,-1799.2025899261
CCC(C)C(C)(O)CC,1.2436,92.08,-0.2581,0.0674,0.3255,1579.3061,0.248777,45.191,-2424.6527328971,-2441.0533081211,-2456.466184179,-2244.9906311071
CCC(NC)(C=O)C#N,4.5212,76.28,-0.2616,-0.0457,0.2159,1193.1713,0.156373,36.886,-1820.6207271141,-1830.8679490841,-1841.536857102,-1693.1567064711
CC1C2C3N1C2C31CO1,3.269,77.34,-0.2322,0.0743,0.3065,1151.9843,0.1471,29.417,-1719.53781234,-1730.8976077671,-1740.97351978,-1596.48329744
CC(C)OC1CN2CC12,1.8543,82.65,-0.2327,0.0711,0.3037,1445.4901,0.193092,35.341,-2019.9897490491,-2033.641207344,-2046.0891033771,-1872.188161716
COC1C2CC1C2CO,1.674,80.08,-0.2458,0.0736,0.3194,1389.8599,0.182129,34.107,-1939.6014535861,-1952.4879784101,-1964.342878438,-1798.4834646121
O=CC(=O)C1CN2CC12,0.4641,69.33,-0.2408,-0.1008,0.14,1113.4323,0.123198,29.21,-1601.0954885901,-1610.203781725,-1619.093701728,-1492.6405980841
CC#CC1(CC(=O)C1)O,3.6932,78.26,-0.239,-0.0218,0.2172,1456.7666,0.131822,34.822,-1724.4631304811,-1733.392583551,-1742.8754995591,-1611.439346946
CCC(=O)C1CC1(C)O,1.6819,80.9,-0.2411,-0.0113,0.2298,1475.0801,0.179046,38.238,-1997.8468389661,-2009.952115085,-2021.807015113,-1857.3482013751
COC1CC=CC11CN1,2.224,81.43,-0.2253,0.0181,0.2434,1177.7049,0.171454,32.728,-1908.2197284961,-1920.576008215,-1931.837912238,-1772.9884014511
OCC1=CC2(O)CC2C1,1.9205,77.66,-0.218,0.0258,0.2438,1295.9983,0.158373,33.896,-1852.671376798,-1863.984736559,-1874.653644577,-1724.160671143
CCNC(=O)CC(=O)C,2.2567,78.74,-0.2421,-0.0303,0.2118,1630.1079,0.168351,36.789,-1916.2455686061,-1927.317964911,-1938.579241425,-1783.578243335
CCC1=CC(CC1)OC,1.1777,90.08,-0.2331,0.0245,0.2576,1615.2217,0.205225,36.618,-2171.4547339241,-2185.5711763881,-2198.612068426,-2017.9377946191
OC1C2CC2(C=O)C1=O,2.0283,67.83,-0.2418,-0.0469,0.1949,1116.3913,0.110546,30.257,-1555.0538982421,-1563.078483334,-1571.374779823,-1453.0272099321
C[NH+]=CN(C)CC([O-])=O,3.8029,72.75,-0.2324,0.0142,0.2466,1233.6693,0.159306,33.258,-1779.91045323,-1791.018617548,-1801.687525566,-1651.254165487
CC1(CC(C1)(C)OC)C,1.0229,89.37,-0.2404,0.0784,0.3187,1399.9614,0.225871,41.119,-2286.4658384621,-2301.9389553841,-2316.165839432,-2119.150603756
CC1(CCN=CO1)C#C,2.2335,77.63,-0.2486,0.0209,0.2694,1048.4469,0.147108,32.839,-1790.824089758,-1801.4685249251,-1811.544436938,-1668.516938077
OC12C=CC3C4C1C2N34,0.898,71.86,-0.2269,0.0059,0.2329,859.2795,0.125401,27.541,-1630.0512638861,-1640.252677699,-1649.141970193,-1519.4703728881
CC12CC1(O)COC2=O,4.8073,68.25,-0.2599,0.0103,0.2702,1018.7113,0.135207,31.781,-1706.3720460111,-1716.1781291541,-1725.6610451621,-1590.522589449
CN(CCC=O)C=O,1.1888,68.08,-0.25,-0.038,0.212,1424.1267,0.139925,30.861,-1618.732884053,-1627.979856677,-1637.462772685,-1507.171823997
CC1(C)C2C3C=CC1C23,0.3636,85.72,-0.2158,0.0165,0.2323,993.1787,0.183355,32.586,-2075.832402468,-2089.6376004681,-2101.491872987,-1933.146896012
COc1cc[nH]c(=O)n1,4.3114,71.81,-0.2349,-0.0367,0.1982,1151.1924,0.114617,28.412,-1561.2668648511,-1569.767729274,-1578.064653272,-1458.257497447
OCC1CC=CC1O,1.0624,68.65,-0.2506,0.0114,0.262,999.5175,0.154251,30.461,-1711.73160038,-1722.616371494,-1732.692283507,-1591.8252981331
CN(C)CC(=O)CC=O,4.5511,77.82,-0.2338,-0.0315,0.2023,1633.5251,0.166563,36.74,-1879.0041644741,-1890.035145185,-1901.297049208,-1746.139801377
CC(=O)Cc1ccoc1,2.7997,74.5,-0.2251,-0.0123,0.2127,1302.579,0.135109,30.908,-1766.3342960151,-1775.974716782,-1785.45763279,-1652.6095849271
CC(O)C1CC1N1CC1,1.8086,84.09,-0.231,0.076,0.307,1410.8508,0.192675,36.804,-2019.879307465,-2033.26721198,-2045.714480504,-1872.265972832
C1CC1N(C=N)C(=O)N,2.9365,75.63,-0.2461,-0.0058,0.2403,1192.9361,0.148357,33.407,-1714.713523148,-1725.055498977,-1735.13141099,-1592.692515571
CCC1(CC1)COC,0.8957,79.12,-0.251,0.08,0.3309,1202.9556,0.198674,35.061,-2002.34984355,-2015.8111666181,-2028.25969016,-1857.3889894601
CC(C)N=CNC(=O)C,1.9014,86.6,-0.2414,-0.0128,0.2286,1856.5164,0.179964,38.343,-1970.74849031,-1982.462828322,-1994.31772835,-1832.678940058
NCC1(CC(=N)O1)C#N,4.3005,71.63,-0.2619,-0.0023,0.2596,1162.6371,0.124192,31.922,-1577.496130118,-1586.23607547,-1595.125995473,-1468.4865216561
CC(=N)OC(=O)C1CC1,3.6155,75.78,-0.2599,-0.0186,0.2414,1479.0343,0.146163,33.136,-1772.827131638,-1782.983992312,-1793.059276816,-1651.807000916
NC1=NC2CC1(O)C=C2,2.517,72.38,-0.2135,-0.0013,0.2123,914.1323,0.138089,30.675,-1689.957665589,-1700.447733542,-1709.93064955,-1572.944179832
Cn1cnc2c1c[nH]n2,5.5761,73.92,-0.2126,-0.0026,0.21,1003.1946,0.116794,26.588,-1530.888526652,-1539.811704632,-1548.10862863,-1427.198939492
CNC(C#N)C(O)CO,3.3294,72.66,-0.2561,0.0249,0.2809,1345.1485,0.158194,36.884,-1756.253991439,-1766.559571746,-1777.228479764,-1628.789970796
CC1CC(C)C=CC=C1,0.5737,95.7,-0.2103,-0.0219,0.1884,1350.6634,0.206972,35.836,-2229.855741536,-2244.5149792851,-2257.555243814,-2075.915233656
CC12OC3CCC1C23,1.554,70.56,-0.2189,0.0901,0.309,808.6109,0.155317,26.961,-1749.921170611,-1761.738420099,-1771.814959621,-1628.846446606
CC1CCC2C1C2(C)C,0.0855,92.44,-0.2508,0.0802,0.331,1284.9654,0.229441,38.02,-2349.896330709,-2365.9982116491,-2380.225095697,-2182.1154843251
CC(O)C(O)C(O)C#C,1.809,73.64,-0.2567,0.0193,0.2761,1363.0061,0.155089,39.308,-1780.1602018121,-1790.300119743,-1800.9690277611,-1652.782149902
OCC12CC(C1)C2O,1.8663,67.78,-0.2477,0.0649,0.3125,945.6611,0.153752,30.104,-1673.376995282,-1684.4242912271,-1694.500830749,-1553.189569003
CCC#CC(C)(O)C#N,4.0869,82.15,-0.2744,-0.0001,0.2743,1646.3399,0.144253,37.345,-1792.2648504221,-1801.5457085321,-1811.621620545,-1672.5913540141
COC(=O)NC(C)CO,2.7969,73.52,-0.2441,0.0621,0.3062,1601.3756,0.168855,37.575,-1850.2918626701,-1861.184791401,-1872.446695424,-1716.961887895
O=CC1OCC(O1)C#N,3.9733,62.97,-0.2657,-0.0547,0.211,1217.1856,0.099723,28.177,-1450.2598952421,-1457.523939426,-1465.2278674191,-1355.1809865801
Cc1c(con1)CC#C,2.8768,75.39,-0.2574,-0.0069,0.2505,1204.0321,0.122904,31.393,-1655.954207897,-1664.752511586,-1673.642431589,-1547.708277888
CC1C=CC2C1C2(C)O,1.2096,84.2,-0.2165,0.0197,0.2362,1179.6364,0.181764,35.436,-2038.9675037361,-2052.0284760621,-2063.88337609,-1896.936489167
CCC1(O)CC2OC12,1.8153,66.86,-0.2533,0.0611,0.3144,928.1532,0.15205,30.854,-1686.3959245051,-1697.321483704,-1707.397395717,-1566.147629853
CC(=O)C1C2NC2C1O,3.1332,71.45,-0.2324,-0.0068,0.2256,1081.2182,0.146847,32.138,-1730.2092303941,-1740.8655882321,-1750.940872736,-1608.023815459
CC(CO)C(=O)OC=N,1.987,71.87,-0.2739,-0.0241,0.2498,1590.7126,0.144939,35.277,-1717.7996124101,-1727.307628778,-1737.383540791,-1597.278978852
C1CNc2c1c(no2)O,3.0887,68.0,-0.2038,0.0238,0.2276,1054.4734,0.115669,27.204,-1506.298958978,-1515.229667066,-1523.526591064,-1402.636982214
CN1CC(N=C1N)C#N,6.5682,75.4,-0.2255,0.0292,0.2547,1238.9436,0.137713,31.947,-1659.449433027,-1669.027730403,-1678.510646411,-1543.857255155
C#CCCc1[nH]ccn1,3.4537,81.1,-0.2204,0.0289,0.2493,1588.8105,0.136665,31.419,-1746.810608498,-1756.500602476,-1765.982890975,-1632.5349445081
OC1CCCC11COC1,2.8599,76.74,-0.2425,0.0536,0.2961,1130.8912,0.183512,32.933,-1978.7649177851,-1991.9193889521,-2003.77428898,-1837.439223332
CC(C)C1OC1(C)C#N,4.372,80.71,-0.2909,0.0079,0.2988,1397.8539,0.167867,37.1,-1930.5722265851,-1941.885586346,-1953.147490369,-1796.4873584831
OC1C=CC(C=O)C1O,3.1253,68.95,-0.2594,-0.0493,0.21,958.052,0.136297,30.814,-1694.1362480201,-1704.1895697091,-1713.6724857171,-1578.1073238841
O=CNCC1C2CCN12,3.2188,75.79,-0.2302,0.0257,0.2559,1222.828,0.160882,31.292,-1796.85319623,-1808.4690153291,-1819.137295838,-1668.178083217
CC1(C#N)C2NC2C1=O,5.0048,70.37,-0.2612,-0.0483,0.2129,1001.7619,0.1117,30.15,-1550.689573147,-1558.877310579,-1567.174234577,-1448.104401827
CN=COC(C)C1CC1,2.7601,87.85,-0.2455,0.0283,0.2737,1676.4331,0.191968,37.266,-2043.281000602,-2056.313735023,-2068.761631056,-1896.441384566
CC1CC2(O)C(C=O)C12,2.779,77.68,-0.2372,-0.0214,0.2158,1212.871,0.157359,34.139,-1846.0913174241,-1857.283567948,-1867.9524759661,-1717.721801294
CCCC1=CCOCC1,1.4273,89.31,-0.2322,0.0269,0.2591,1680.5464,0.206406,35.51,-2174.0112055901,-2188.4702679681,-2201.510532497,-2020.0029267381
CC(=N)OC1=NNN=N1,2.3988,63.91,-0.2823,-0.0278,0.2546,1196.6262,0.101569,27.612,-1345.61774942,-1353.06628125,-1360.769581734,-1249.514118561
COC(CN)(C#C)C#N,4.0733,75.4,-0.2509,-0.0125,0.2384,1158.7459,0.13287,36.558,-1654.812769026,-1663.429722614,-1672.912638622,-1540.4837667711
OCC1(CO1)C(=O)C#N,4.2528,63.36,-0.2886,-0.0984,0.1903,1105.3339,0.098421,30.897,-1437.3984707781,-1444.2489865311,-1451.9522870151,-1342.362232728
Cc1cccn1CC#N,3.1358,79.57,-0.2099,0.0093,0.2191,1175.8305,0.136817,31.132,-1769.9211374591,-1779.6757648641,-1789.158680872,-1654.977176384
CCC(C)C1(CO1)C=O,2.0525,79.27,-0.2558,-0.0355,0.2202,1313.4281,0.179556,36.82,-1983.9512796701,-1996.2630062501,-2008.117906278,-1843.2229737851
N#CC1C2C3CC2N13,4.5553,66.44,-0.2577,0.0068,0.2645,830.0353,0.108564,23.171,-1407.211522824,-1415.900012438,-1423.60456794,-1312.350359785
CC12NC(C=C1)C2=O,1.3658,66.52,-0.247,-0.001,0.246,759.715,0.119071,26.4,-1509.484822171,-1518.508401591,-1526.805953098,-1408.440185446
CC12NC(C1C#N)C2=O,2.3405,71.58,-0.2675,-0.0204,0.2471,1071.3216,0.112231,29.555,-1540.337557174,-1548.6206759741,-1556.917599972,-1437.694027517
CNC(=O)C1OCC1C,2.6341,75.91,-0.234,0.0303,0.2643,1267.4161,0.170416,34.642,-1887.3230512871,-1898.920672625,-1910.182576648,-1753.233790622
CC12CC1(O)C1OC21,2.9372,63.84,-0.244,0.0659,0.3099,785.0667,0.129111,28.453,-1546.258732098,-1555.85836478,-1564.748912292,-1438.7595377991
C1CC2=CCC3OC23C1,1.9217,80.7,-0.2317,0.0083,0.24,1028.3887,0.161596,29.061,-1916.3855031131,-1928.8515969071,-1939.520504925,-1786.6894329571
CN1CCN=C1C#N,5.0063,69.4,-0.233,-0.0457,0.1873,918.2407,0.120283,26.826,-1490.012590392,-1498.570558134,-1506.868109641,-1389.383364625
O=C(CC1CO1)C#N,4.111,59.81,-0.2871,-0.0917,0.1954,1141.9377,0.093421,26.619,-1343.3160464081,-1349.903008381,-1357.014567878,-1257.217419045
OC1CC2OC2C2NC12,2.242,69.92,-0.2442,0.0628,0.3071,1022.6025,0.14986,29.606,-1722.8893379091,-1734.2855288581,-1744.361440871,-1599.584446918
C1OCC23NC12C1OC31,2.6377,66.07,-0.2499,0.058,0.3079,856.7818,0.126366,26.048,-1565.164950759,-1575.356951937,-1584.24687194,-1454.59723745
C1CC(=CC(=O)OC1)N,6.2561,77.21,-0.2182,-0.0149,0.2033,1144.7951,0.149734,31.777,-1779.186307844,-1790.021505747,-1800.096790251,-1656.596777113
CC12C3C=CC1C=CC23,0.2206,84.06,-0.2183,0.016,0.2342,915.6369,0.161373,29.644,-1966.837854222,-1979.3202632501,-1989.989171268,-1837.1537067371
C1CC23CC1CCC2O3,2.1994,79.85,-0.2557,0.0735,0.3293,970.283,0.186601,29.78,-2031.5898804231,-2045.9315986181,-2057.786498646,-1888.2781199851
CC1CN2CC2CC1O,2.3274,81.21,-0.211,0.0613,0.2723,1121.6751,0.195852,34.461,-2040.2852726361,-2054.3992050641,-2066.847101097,-1891.174701529
CCc1c(n[nH]n1)OC,1.051,74.76,-0.2241,0.0072,0.2313,1239.7879,0.148384,32.401,-1706.521393153,-1716.755437434,-1726.831349447,-1584.757036757
C1C2CCC11C=CCC21,0.1199,86.36,-0.2294,0.0199,0.2493,995.5701,0.186938,29.16,-2085.046744624,-2099.5610277941,-2111.415927822,-1941.7638496
CC(=O)CC#C,2.2729,51.94,-0.246,-0.0185,0.2275,636.8813,0.093109,23.951,-1204.339118142,-1210.592245327,-1217.112063837,-1128.81966501
OC1CC11COCCO1,1.4717,72.11,-0.2339,0.073,0.3068,1157.5733,0.159609,31.994,-1791.7904536181,-1803.552482314,-1814.220762823,-1662.385547638
CCC1(C=CCO1)CC,1.3301,86.92,-0.2298,0.0184,0.2481,1232.2391,0.20452,37.208,-2173.543083876,-2187.7461225821,-2200.78701462,-2019.398635571
CCN1CC(C)OC1=O,4.7731,76.0,-0.2416,0.0594,0.301,1296.385,0.171189,33.699,-1916.588816029,-1928.4706989441,-1939.731975458,-1782.0753592801
COC(=O)n1cccn1,0.0627,70.44,-0.2587,-0.0286,0.2301,1209.1719,0.113797,28.009,-1545.6826788361,-1554.020390919,-1562.317314917,-1443.168416033
Cc1c(cccn1)N,2.9658,75.58,-0.2077,-0.0079,0.1998,885.5418,0.132857,27.952,-1633.031304127,-1642.756438609,-1651.646986121,-1525.31122666
OC1C2CC3CCC2C13,1.2986,80.52,-0.255,0.0775,0.3325,1003.3306,0.186888,29.826,-2040.488585552,-2054.7813580451,-2066.636258073,-1897.225770816
OCCC1C2C3CC2N13,2.3741,79.69,-0.23,0.078,0.308,1451.6201,0.171277,31.468,-1857.9280196911,-1870.5340479921,-1881.795952015,-1722.672219795
C(CNC(=N)C=O)C=O,2.3996,74.05,-0.2498,-0.0763,0.1735,2035.0953,0.133306,33.607,-1647.416947952,-1656.208349042,-1665.69126505,-1533.988421112
Cc1cnn2c1NCC2,3.4573,79.49,-0.1932,0.0405,0.2337,1105.4944,0.1514,29.229,-1767.345840523,-1778.4194918461,-1788.495403859,-1644.706736581
N#CC1C2OC2C2CN12,4.7027,67.73,-0.2522,0.0179,0.2701,928.2492,0.114168,26.485,-1538.5460189791,-1547.609131466,-1555.905427955,-1435.068529861
CCOCC(=O)N,4.1238,58.9,-0.2453,0.0284,0.2737,1099.2691,0.134589,29.358,-1463.8780955601,-1472.605490732,-1481.496665753,-1360.561248746
C(=O)C(=O)N(C=N)C=N,2.561,69.32,-0.26,-0.101,0.159,1154.4175,0.099226,30.488,-1409.89977138,-1416.675613562,-1424.379541555,-1314.817725173
[NH3+]C(CO)CCC([O-])=O,6.576,72.37,-0.2387,0.0335,0.2722,1674.2572,0.170842,35.908,-1845.0389848311,-1856.5970731021,-1867.858977125,-1710.5631786221
CC1=CC(=O)CC2OC12,3.9546,76.56,-0.2411,-0.0574,0.1837,1110.1825,0.135851,30.027,-1750.8887894891,-1761.0243148571,-1770.5072308651,-1635.235743244
OCC1CC(=O)CCO1,1.8892,72.48,-0.2458,-0.0219,0.2239,1325.2217,0.159717,32.37,-1825.5962459751,-1837.080288184,-1847.749196202,-1696.9048177281
CC12COC(C1)C(=O)C2,3.7282,74.55,-0.2274,-0.0183,0.2091,1026.2738,0.160302,30.718,-1882.2985867241,-1894.381900028,-1905.050808046,-1752.719233242
OCC12CC(C1)C21CN1,2.4096,79.94,-0.2376,0.0656,0.3033,1143.3416,0.171351,32.727,-1868.4526006391,-1880.945049811,-1892.206953834,-1732.9426595981
C1OC1C12OC1CC=C2,2.0791,72.9,-0.2493,-0.0024,0.247,1100.3395,0.135968,28.7,-1712.1539139371,-1722.6257841291,-1732.108700137,-1596.134402436
Cc1c[nH]nn1,4.1169,47.56,-0.2499,0.0027,0.2526,482.4411,0.086525,18.403,-1056.520588066,-1062.938122609,-1068.864945114,-985.721885141
C1CN1C12CC1OCC2,0.698,77.89,-0.2083,0.0883,0.2966,1116.6854,0.172076,31.128,-1892.909763914,-1905.7561281621,-1917.017404676,-1756.980019352
NC(C#N)C(CO)C#N,4.5137,69.79,-0.291,-0.0021,0.2889,1310.5886,0.12374,34.151,-1582.186759893,-1590.237072854,-1599.126992857,-1474.245799258
CC1(OCCC1O)C#N,4.4534,71.6,-0.2706,0.0264,0.297,1054.8904,0.146768,33.525,-1760.8253945041,-1771.1071294691,-1781.183041482,-1638.845802521
CC12COC1C(O)C2O,2.5742,70.66,-0.2416,0.0429,0.2844,1037.1939,0.15836,33.39,-1783.5882834791,-1794.996397099,-1805.665305117,-1654.6345564701
CC1CC11OCC1=NO,0.8325,78.43,-0.2262,-0.002,0.2242,1299.454,0.14525,33.57,-1700.1245664071,-1710.4194790611,-1720.4953910741,-1578.2441208461
COC1C2C3OC3C12,2.4261,63.83,-0.221,0.0528,0.2738,823.4615,0.129006,26.864,-1517.0023799911,-1526.730652018,-1535.62119953,-1409.8947513081
CC1=C2CCC2OC1,1.6541,75.95,-0.2193,0.015,0.2342,911.2521,0.154362,28.106,-1749.2836214671,-1760.6471819481,-1770.72372147,-1628.9217476861
O=CC1C2C3C4C2C1N34,0.8871,71.14,-0.2356,-0.0298,0.2058,937.788,0.125168,25.657,-1620.507479505,-1630.6448874,-1639.534807403,-1510.5842179391
N=C1CNCCOCO1,2.0224,73.13,-0.2263,0.0187,0.245,1116.3725,0.162164,31.263,-1753.614061076,-1765.361657065,-1776.029937574,-1624.239903037
OCC1C=CCOC1=N,4.3832,75.72,-0.2458,0.001,0.2468,1188.9824,0.148837,30.929,-1758.7564973311,-1769.4900387761,-1779.565950789,-1637.6968335421
CC12C3N4C1C2(C)C34C,2.1153,82.91,-0.1992,0.0762,0.2754,1070.5285,0.16871,34.106,-1914.039874471,-1926.234884377,-1937.4967884,-1778.668612919
CC(C)(O)C1CCO1,1.536,70.58,-0.2501,0.0745,0.3246,980.1591,0.17562,33.315,-1831.66112046,-1843.896918451,-1855.159449983,-1698.547008781
O=C1C2C3CC1CN23,2.5413,63.15,-0.24,-0.0214,0.2187,692.5573,0.122369,22.566,-1530.5772821881,-1540.463058974,-1548.760610481,-1428.6516228271
N#CC1CN2C=CC=C12,3.9142,77.64,-0.2203,0.014,0.2342,1117.989,0.115138,26.884,-1621.920629773,-1630.716423426,-1639.012719915,-1519.410132024
CC1COCC=C1C#N,3.3457,80.5,-0.2652,-0.0431,0.2221,1204.5601,0.148578,31.482,-1818.4947266221,-1829.202540198,-1839.278452211,-1696.391515366
Cn1ccnc1C#C,3.8688,74.35,-0.2167,-0.0138,0.2029,881.1756,0.107777,26.884,-1468.924522938,-1476.712537137,-1484.41646513,-1375.217976459
Cc1cnn(c1)CCO,1.0383,79.53,-0.2275,0.0245,0.2519,1602.4745,0.159882,33.254,-1826.593985285,-1837.5396247721,-1848.20853279,-1699.14376984
Cc1cnc(o1)CC#N,3.8802,72.57,-0.2467,-0.0133,0.2334,1292.147,0.11297,29.1,-1599.9540497191,-1608.0821737961,-1616.379097794,-1498.1789925181
CCN1C2CC1C2=NO,0.1607,80.96,-0.228,0.0238,0.2518,1214.6063,0.158064,33.309,-1734.2685861151,-1745.627126524,-1756.296034542,-1605.5815504311
COC1CCOCC1=O,2.8374,72.44,-0.2292,-0.0268,0.2024,1229.0673,0.158819,32.348,-1813.4520642981,-1824.7980545271,-1835.466962545,-1684.878607743
CC(C)C(C)(C)C1CO1,1.637,88.09,-0.2619,0.078,0.3399,1318.2496,0.226297,41.33,-2280.8734782541,-2296.2669015331,-2310.493785581,-2113.6096992861
COC1(C)CCC1C#C,1.7601,84.83,-0.2417,0.053,0.2948,1218.1099,0.179566,37.503,-2005.930409904,-2018.3218301271,-2030.176102646,-1864.991888504
OC1CCC2(CO2)C1=O,3.1863,68.82,-0.2537,-0.0477,0.206,1100.5816,0.135332,30.755,-1687.0773992791,-1697.0962079731,-1706.5791239811,-1571.27626091
CC1CC2(C)OCCC12,1.3618,84.36,-0.2393,0.0746,0.3139,1140.906,0.206597,34.975,-2170.994769827,-2185.9420342071,-2198.982926245,-2015.643621715
CC1(CO1)C1CC2OC12,3.2836,74.2,-0.2471,0.0798,0.3269,1094.9284,0.157814,31.8,-1821.9686164461,-1833.646558936,-1844.315466954,-1693.24518524
CC1C2OCC(=O)C12C,2.1214,75.65,-0.2402,-0.0215,0.2187,1050.7051,0.157826,33.231,-1869.315425514,-1880.547209105,-1891.216117123,-1740.9013562451
CC1CC2C3CC1C23C,0.374,88.55,-0.2379,0.0862,0.3241,1133.906,0.207527,33.984,-2213.0359903001,-2228.2430434061,-2241.283935444,-2057.522317357
CC(C)(O)C(C)(O)CO,2.1422,77.06,-0.2531,0.057,0.3102,1238.3718,0.202094,42.741,-2064.7932641401,-2078.3261232341,-2091.367015272,-1910.0263269071
CNC(=O)N1CC=CC1,3.7067,78.96,-0.224,0.0133,0.2373,1348.9512,0.160092,32.788,-1842.333166023,-1853.411209909,-1864.080117927,-1714.387845977
CC1C2CC1CC=CC2,0.1507,90.28,-0.2337,0.0372,0.2709,1138.0731,0.208586,33.266,-2222.2597450911,-2237.6236754471,-2250.664567485,-2066.5967250061
CC1C2C3CC2C13,0.1012,68.37,-0.2835,0.0974,0.3808,681.8445,0.149575,23.657,-1618.30178537,-1629.743784476,-1639.227955502,-1505.879782966
CC1CC2=C(C)COC12,1.5431,86.16,-0.2186,0.0149,0.2335,1141.5195,0.182383,33.627,-2028.0444545731,-2041.1706878351,-2053.025587863,-1886.2726012211
c1c[nH]c(c1C(=O)N)N,3.0489,75.13,-0.1833,0.0142,0.1975,1128.2519,0.126681,32.237,-1627.870042602,-1636.87605177,-1645.765971773,-1518.1952746
OC12CC1(C=O)C=CC2,2.8286,74.79,-0.2349,-0.0306,0.2044,992.7423,0.135433,30.677,-1742.970880927,-1753.265793581,-1762.7487095891,-1626.684050592
CN=C1OC2CC12,2.1361,60.78,-0.2492,0.0232,0.2724,737.2831,0.11326,23.519,-1352.028381364,-1360.401233951,-1368.106416962,-1259.893117421
OC1COC=NC1C#C,2.771,70.76,-0.2508,0.0138,0.2646,1037.3876,0.124078,31.227,-1601.3935553651,-1610.361286484,-1619.251206487,-1492.3004882061
CC(=O)N1CCCC1=N,5.3203,77.86,-0.2376,-0.011,0.2267,1196.7777,0.160833,32.149,-1853.209152011,-1864.6900566751,-1875.358964693,-1724.316920884
Cc1c(ncnc1C)C,2.896,84.81,-0.2392,-0.023,0.2162,1171.945,0.15932,33.154,-1914.972352845,-1926.143268063,-1936.812176081,-1786.762224001
CC(C)CC1(C)CO1,1.7324,78.15,-0.2588,0.0812,0.3401,1182.9021,0.197856,35.873,-2010.8400403201,-2024.3270912571,-2036.775614799,-1865.4405574391
CCC1OC1C(N)C#N,3.0411,76.21,-0.2741,0.0213,0.2953,1353.1563,0.158293,35.243,-1804.6079524521,-1815.24548502,-1825.914393038,-1677.379247684
OC1=CC(=NN1)C1CO1,3.514,68.15,-0.2233,0.0203,0.2435,1296.0722,0.113584,28.99,-1506.640951383,-1515.02007906,-1523.317003058,-1404.116648436
CC1CC(O)C2(CC2)O1,2.5105,78.94,-0.2222,0.0677,0.29,1135.9309,0.181888,34.932,-1982.7998006551,-1995.8331625851,-2007.6880626131,-1841.024809758
CCC1N(CC1=O)C=O,2.6705,75.23,-0.2582,-0.0435,0.2147,1316.3739,0.145711,32.763,-1768.2576111001,-1778.428904481,-1788.504188985,-1647.030402408
C1C2C3C4CN2C13C=C4,1.4064,79.52,-0.2308,0.0029,0.2337,822.4141,0.151545,25.736,-1804.52135621,-1816.9523095001,-1827.028221513,-1680.406978609
COCC(C)C(O)C#C,0.4403,82.03,-0.2522,0.0297,0.2819,1660.1986,0.178279,39.778,-1955.8646043391,-1967.471638312,-1979.32653834,-1816.048069031
CC1CC23CCC2(C1)O3,1.9566,81.73,-0.2387,0.0873,0.326,1144.9341,0.183724,32.171,-2023.4040255181,-2037.1150971681,-2048.969997196,-1880.801977759
CNC(=O)CC1CCO1,3.9632,77.05,-0.2346,0.037,0.2716,1476.7087,0.170817,33.935,-1886.4483037411,-1898.087340673,-1909.349244696,-1752.694132882
NC1=CC(=O)C2COC12,4.3868,73.57,-0.2257,-0.0234,0.2023,1033.2593,0.126185,28.921,-1637.981095119,-1647.485346433,-1656.375266436,-1528.343977657
CC1CC(CO)O1,2.6241,60.43,-0.2462,0.0758,0.322,853.6911,0.148037,27.402,-1552.0293048621,-1562.4007736141,-1571.88494464,-1440.854162841
C#CC1CN2CC(C2)O1,0.265,76.95,-0.2152,0.0331,0.2483,1027.6148,0.148812,30.049,-1747.93259459,-1759.2221090091,-1769.298021022,-1625.0700974441
CC1NC1C(C#C)C#C,1.6237,83.67,-0.25,0.0361,0.2861,1317.7311,0.144519,36.17,-1789.070829612,-1798.886952899,-1808.962864912,-1668.450422123
NC1=C(NC=C1)C1CN1,1.3128,79.84,-0.1799,0.0415,0.2214,1172.8495,0.150443,32.12,-1752.392928562,-1763.127725025,-1773.203637038,-1629.901289235
Cc1cc(n(n1)C)O,2.5192,68.36,-0.2109,0.0449,0.2557,976.4975,0.130358,29.724,-1557.012353831,-1565.916706541,-1574.807254053,-1450.623222953
C1NC11C2OC1C=C2,1.5548,64.66,-0.236,-0.0042,0.2318,740.4148,0.120056,24.451,-1468.420005702,-1478.007715713,-1486.30526722,-1366.706444383
CC1CC2(CC2)C(=O)N1,3.7305,79.76,-0.2378,0.0347,0.2725,1142.9482,0.172398,32.998,-1956.0942726331,-1968.5264809411,-1979.788384964,-1820.6803404691
CC1(OC2CC12)C#N,4.1306,64.85,-0.264,0.0088,0.2729,842.3993,0.117944,27.46,-1505.5704210291,-1514.349271939,-1522.646823446,-1404.766120251
CCC(=O)NC=N,1.6873,62.0,-0.2577,-0.0145,0.2432,1021.885,0.124828,27.187,-1418.771493622,-1427.085360363,-1435.383539379,-1321.347583827
CC1C2NC2C1(O)C=O,3.4111,73.1,-0.2388,-0.038,0.2008,1080.977,0.14628,32.66,-1725.6767328871,-1736.2879100771,-1746.36382209,-1603.257884604
COC=Nc1cnno1,5.2897,75.46,-0.2442,-0.0597,0.1845,1526.4136,0.099491,28.349,-1384.692107341,-1391.808059401,-1399.511987394,-1289.912520472
OC1CC=CCCC1=O,1.4888,76.59,-0.2336,-0.0197,0.2139,1081.886,0.16005,32.547,-1875.7204098771,-1887.2038245771,-1897.872732595,-1747.247982271
NC(=O)C1CC2CCC12,3.3739,78.13,-0.2365,0.0326,0.2691,1174.9576,0.171796,33.043,-1931.536080409,-1943.79697876,-1955.058882783,-1796.835625978
OC1CN2C=NC=C2C1,4.4308,74.24,-0.2137,0.0354,0.2491,1139.5361,0.139622,28.141,-1714.7756465391,-1725.325327847,-1734.808243855,-1598.2390676221
CC1NC(CC1=O)C#C,2.5254,77.6,-0.2415,-0.021,0.2205,1190.4586,0.146634,33.442,-1794.1825179261,-1804.5910097091,-1814.666294213,-1672.536760731
CCCC(C)C1CN1C,1.2961,93.74,-0.2191,0.0828,0.3019,1826.8078,0.238723,41.194,-2339.6836217341,-2355.7120841211,-2370.531964174,-2166.7088833571
N=C1NCC2=C1N=NO2,3.6287,74.28,-0.2402,-0.0767,0.1635,1058.1346,0.089873,28.027,-1349.968269317,-1356.641200023,-1363.752132011,-1260.065682396
c1c(nc[nH]1)OCC=O,5.4658,68.78,-0.2087,-0.0248,0.184,1532.9169,0.112186,29.02,-1532.5928410961,-1540.643781566,-1548.940705564,-1431.239469943
CN=CN(C)C(=N)C=O,2.0665,83.39,-0.2328,-0.0846,0.1482,1584.1436,0.145769,34.612,-1706.150535334,-1715.809153862,-1725.885065875,-1585.435373986
CC1C2CC3C(C1O)N23,2.1035,76.56,-0.2304,0.0584,0.2888,978.1388,0.173099,31.224,-1905.2742012501,-1918.2203394291,-1929.481615943,-1768.8957877531
N=COCC1CC(=N)O1,2.2481,72.81,-0.264,0.0144,0.2783,1455.6172,0.135467,31.044,-1633.3011329971,-1642.9051582421,-1652.38807425,-1518.441885637
CC#CC1CN1CCO,1.7683,86.03,-0.2241,0.038,0.2621,1725.8475,0.16882,36.484,-1887.237082554,-1898.411135317,-1909.67303934,-1754.8270359731
CCC1C2CC1(C2)C#N,4.2423,85.0,-0.3015,0.0257,0.3272,1277.7362,0.172045,32.561,-1960.644967901,-1973.0702736101,-1984.332177633,-1825.6909998341
C#CCC(CC#N)C#C,3.7124,80.36,-0.2725,0.0146,0.2871,1453.0969,0.121012,34.798,-1692.4921744401,-1700.5650777251,-1709.454997728,-1585.4165487161
CC1C2OC3C(O2)C13O,1.9911,65.07,-0.2293,0.0589,0.2881,905.6905,0.1366,29.149,-1671.1625160211,-1681.7429452701,-1691.225861278,-1554.357990761
CC1=CN=C(OC=N)O1,2.6878,72.68,-0.2274,-0.0071,0.2203,1413.7249,0.112519,29.068,-1535.8922834181,-1543.984011973,-1552.280935971,-1433.891950486
C1CC1C12CC1C1OC21,1.9295,78.47,-0.219,0.0634,0.2824,1120.5714,0.159005,30.626,-1851.0655812671,-1863.1878001291,-1873.856708147,-1722.0440832861
CC12CC(CO)C1CO2,1.6301,78.43,-0.2369,0.0742,0.3111,1288.5464,0.181646,34.644,-1964.7664470131,-1977.6504618011,-1989.5047343201,-1823.3836492411
CC1(CO)OC2CC1C2,2.6877,77.43,-0.243,0.0818,0.3248,1082.9767,0.183633,33.21,-1972.799817231,-1986.333303834,-1998.187576353,-1830.187101819
CC1(CO1)C12CN(C1)C2,2.1829,78.31,-0.2283,0.0761,0.3043,1121.4405,0.170904,31.89,-1862.978839632,-1875.592398041,-1886.854302064,-1727.5573773601
CN1CC23CC1C2CO3,1.6572,79.52,-0.2088,0.0528,0.2616,1036.9615,0.172241,30.519,-1841.699381933,-1854.8802084781,-1866.141484992,-1705.0523945841
OC1C2CC2C11CO1,2.7089,64.07,-0.2462,0.0607,0.307,825.3438,0.130134,27.453,-1547.867037665,-1557.654923047,-1566.545470559,-1440.320152682
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CC1C2CC(=O)C12C#N,5.645,75.92,-0.2654,-0.0364,0.229,1081.1974,0.123607,30.684,-1681.8157363141,-1690.830530608,-1699.720450611,-1573.013833331
OC1C2OC3OCC2C13,2.0043,65.7,-0.2524,0.0788,0.3312,905.2936,0.139211,26.371,-1673.8633147571,-1685.039250047,-1694.522166055,-1556.537329518
C1OC2CC1OC=NC2,2.439,71.79,-0.2316,0.0292,0.2608,921.2334,0.150907,27.675,-1757.0961085171,-1768.642901626,-1778.718813639,-1633.9462122491
COc1ccncc1F,3.4199,71.57,-0.2431,-0.0135,0.2297,1128.1887,0.113349,28.061,-1572.0706873041,-1580.678855766,-1588.975779764,-1469.299145811
CN1C=COC(=N)C1=O,5.2973,72.87,-0.2184,-0.0407,0.1778,1054.3169,0.113159,29.282,-1537.1052583151,-1545.370806863,-1553.667103352,-1434.57342526
N=C1OC2CC1C1NC21,2.6451,71.71,-0.2493,0.029,0.2783,907.5913,0.140534,26.254,-1682.999218288,-1694.236021951,-1703.718937959,-1565.528905979
CN=c1cccc(o1)N,4.2068,85.93,-0.1839,-0.0221,0.1618,1196.4412,0.136306,32.23,-1713.041211663,-1722.762581091,-1732.245497099,-1597.396323035
CC12C3C(O)C1C(=O)N23,3.8541,69.03,-0.2436,0.0012,0.2449,1006.1382,0.12335,30.055,-1598.1957695011,-1607.4647049401,-1616.3546249431,-1488.674113695
CCC#CC1OC1C=O,3.1383,80.73,-0.2555,-0.0416,0.2139,1824.2658,0.132633,33.45,-1710.9221137701,-1719.9005125421,-1729.38342855,-1597.7671808541
CC1(CO)OCC11CN1,1.939,74.51,-0.248,0.0543,0.3023,1147.9521,0.17003,34.667,-1843.6239520361,-1855.6633397101,-1866.925243733,-1708.247042903
C1CN1C1CC11COC1,2.5748,79.61,-0.2253,0.0712,0.2965,1276.4643,0.170782,31.841,-1873.542953647,-1886.007792423,-1897.269696446,-1738.457836199
CC1OC(=N)C2CC1O2,3.3909,73.13,-0.2536,0.0154,0.269,1000.0364,0.14923,29.611,-1749.222753094,-1760.5097574771,-1770.58566949,-1626.0841519881
COC1(CC1)C#CC#N,4.8853,85.97,-0.2648,-0.0484,0.2164,1523.6528,0.122536,32.644,-1651.0816005121,-1659.5416768501,-1668.431596853,-1543.2623766231
C1CC2=CC3COC3C12,1.153,81.52,-0.2277,0.0155,0.2432,1003.6647,0.162051,28.045,-1889.0035203891,-1901.5951159831,-1912.264024001,-1759.268544675
CC1=CC(=O)OCC1,5.3213,68.76,-0.2579,-0.0395,0.2184,958.3815,0.131312,27.306,-1622.05428919,-1631.669609597,-1640.5595296,-1514.8675943731
O=CC1OC=NC1C#C,2.5497,67.61,-0.2564,-0.0366,0.2198,1018.2522,0.099464,28.721,-1481.715038885,-1489.09140718,-1496.795335173,-1386.441602433
CC1C=CCC2(C)CC12,0.2646,91.17,-0.2345,0.0289,0.2634,1216.5951,0.206751,35.512,-2225.5114967291,-2240.4066778621,-2253.4475699,-2070.3749566951
COC1C2CCC1N2C,0.7861,82.37,-0.2165,0.084,0.3005,1201.2854,0.195138,33.694,-2028.1530136301,-2042.2198828831,-2054.667778916,-1879.3844349281
CC12CC(C#C)C1CO2,1.6198,81.37,-0.2412,0.0441,0.2853,1165.0185,0.157722,33.359,-1875.0157172701,-1886.4671290111,-1897.13540952,-1746.6455736311
C1C2OC3C4C3C2C14,1.4369,65.67,-0.2247,0.0852,0.3099,645.0504,0.133753,22.26,-1605.1755521081,-1616.222848053,-1625.113395565,-1496.455225295
COC(=O)C(N)CCO,3.5034,72.7,-0.2223,0.0158,0.238,1589.1191,0.16945,37.387,-1836.1365146481,-1847.154945179,-1858.416849202,-1702.432544509
CC(CC#N)(C#C)C#C,3.4935,80.47,-0.2774,0.0083,0.2858,1206.3855,0.120298,35.909,-1691.1292248921,-1699.1575750381,-1708.047495041,-1583.5534744951
CN=C1OCC1C(C)C,1.9374,85.76,-0.2468,0.0321,0.2788,1455.1819,0.192686,36.946,-2055.296542934,-2068.37634053,-2080.824236563,-1908.055321138
CC1C2CC1C2NC=O,3.8804,82.52,-0.2455,0.0306,0.2761,1413.5924,0.171722,32.61,-1910.1581037971,-1922.5137560071,-1933.775032521,-1775.5304404101
CC1(O)CC2CC12C#N,3.8676,77.18,-0.2704,0.0142,0.2846,1059.7456,0.146668,33.399,-1797.0922771591,-1807.6532536291,-1817.729165642,-1674.824031036
C(COC=O)COC=O,4.2855,68.96,-0.2887,-0.0041,0.2846,2310.0811,0.133125,32.421,-1657.9528240621,-1666.7737180751,-1676.2560065741,-1545.1888292531
N=C1OCC2NC1C2=O,3.7232,67.21,-0.2613,-0.0415,0.2198,928.6015,0.114628,26.843,-1508.948929485,-1517.8733624831,-1526.169658972,-1405.465165277
OC1CC23CC12CCC3,1.4986,81.48,-0.2226,0.0767,0.2993,1089.4921,0.184602,32.262,-2022.829854783,-2036.572301883,-2048.426574402,-1880.1744687591
OC1C(=N)OCC11CC1,2.4828,73.13,-0.269,0.0189,0.288,1072.0752,0.14857,31.289,-1752.3891635081,-1763.342333103,-1773.418245116,-1629.62204773
c1c([nH]c(n1)NC=O)O,0.9281,68.81,-0.1922,-0.0066,0.1855,1190.2378,0.102657,28.891,-1442.48003866,-1450.007009115,-1457.710937108,-1345.904521033
CCCC1=COC(=N)N1,3.8529,80.28,-0.1881,0.0346,0.2227,1609.2864,0.159312,33.948,-1836.4239137701,-1847.4567770081,-1858.125685026,-1708.426510477
CC(N)C1(CN1C)C#N,4.6129,80.48,-0.2481,0.0235,0.2716,1186.0644,0.169612,37.127,-1863.301379258,-1874.707610351,-1885.969514374,-1728.446557613
CC12OC3(C)C1OC23C,0.4438,75.91,-0.2343,0.0727,0.307,1033.4279,0.155314,34.405,-1809.15864772,-1820.395451383,-1831.0643594011,-1680.309087205
COCC#CC#CC=O,4.5919,97.57,-0.2627,-0.0838,0.1789,2735.9813,0.109065,32.721,-1572.0920226101,-1579.056745001,-1587.35304149,-1472.6387487091
C#CCC(C#C)C1CC1,1.0209,87.07,-0.2547,0.0481,0.3029,1436.966,0.156162,36.442,-1912.508125002,-1923.2278612491,-1933.896769267,-1785.5536416671
OC12CCC1CCOC2,1.4252,77.51,-0.2405,0.0774,0.3179,1059.5146,0.184343,32.637,-1983.776832168,-1997.378717252,-2009.23361728,-1841.020417195
NC(=O)C1COCC=C1,3.2814,74.33,-0.2364,0.0072,0.2437,1231.8375,0.148557,32.062,-1771.967444308,-1782.480102585,-1792.555387089,-1650.380672959
COCC12CC1CC=C2,0.9657,84.88,-0.2235,0.0233,0.2469,1367.3407,0.182761,33.322,-2029.8146574621,-2042.965991084,-2054.820891112,-1888.351538538
CCC1OC1C1(C)CN1,1.8281,82.01,-0.2413,0.0771,0.3184,1305.7921,0.193026,36.58,-2028.4316276261,-2041.805099434,-2054.252995467,-1880.655140653
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OC1COC2CC2C1,0.5452,66.49,-0.2261,0.0701,0.2963,909.2066,0.155397,28.494,-1698.988147608,-1710.465914727,-1720.542454249,-1578.168192257
CC12CC(CO)(CC1)O2,2.2776,78.0,-0.2467,0.0749,0.3216,1181.0563,0.182647,34.314,-1982.1917444341,-1995.4133590641,-2007.268259092,-1839.9592994761
CCNC(=[NH2+])C([O-])=O,9.0649,64.17,-0.2286,-0.0308,0.1978,1196.837,0.129965,30.668,-1519.753379447,-1528.4500266781,-1537.34057419,-1413.80287736
OC1C(CC1=O)OC=O,2.4792,64.4,-0.2667,-0.0504,0.2162,1409.7271,0.109146,31.157,-1518.9871909581,-1526.621465452,-1534.917761941,-1417.7825394381
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NC1C2OC=NC12C#N,4.3822,66.93,-0.2499,-0.0191,0.2308,978.9324,0.102319,28.165,-1447.404101783,-1455.131875118,-1462.835803111,-1350.701199829
CC(O)C(O)C1(O)CC1,2.8605,73.99,-0.2484,0.0552,0.3035,1198.9618,0.180527,38.099,-1923.111144575,-1935.565943207,-1947.4208432351,-1781.733366875
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c1c([nH]c(n1)CC=O)O,0.4663,68.81,-0.1961,-0.0377,0.1584,1234.9072,0.112427,29.84,-1542.796137436,-1550.9223789861,-1559.219302984,-1440.676577794
CC(C)c1[nH]cc(n1)O,2.8443,78.58,-0.1918,0.0361,0.2278,1366.0005,0.159715,34.494,-1847.994552221,-1859.088911341,-1869.757819359,-1720.019739252
CC1C2CCC12C=O,3.3052,74.28,-0.2413,-0.0158,0.2255,953.5528,0.153589,29.337,-1757.272438546,-1768.3837404091,-1778.460279931,-1637.2004739231
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CC1OC(=O)C=CC1O,3.4288,71.11,-0.2694,-0.057,0.2124,1102.0128,0.135895,31.5,-1713.4252471711,-1723.270863381,-1732.753779389,-1597.7075674991
CCN1CC1C1COC1,1.7768,83.39,-0.2286,0.0773,0.3059,1585.2883,0.193724,34.506,-2015.459134069,-2029.0120734511,-2041.459341975,-1868.2191672911
OC1(C#C)C2C3CN3C12,1.1735,76.07,-0.2276,0.0219,0.2495,1061.6291,0.122432,31.285,-1585.3437576721,-1594.6221057461,-1603.512025749,-1475.8723025861
N#CC1OC1CN1CC1,2.5969,73.87,-0.2481,-0.0057,0.2424,1370.6939,0.135242,30.8,-1656.860330893,-1666.585465375,-1676.067753874,-1541.905702165
CC1(OCC(=O)O1)C#C,2.9568,67.02,-0.2769,-0.0019,0.275,1057.7598,0.110009,31.066,-1563.2761486691,-1571.344659391,-1579.641583389,-1460.995946723
O=C1OC2(CC12)C1CN1,3.0568,69.68,-0.2527,-0.0069,0.2459,1103.6752,0.124788,28.454,-1603.665137945,-1613.176919367,-1622.06683937,-1494.315419605
OC1CN2CC(C#C)C12,1.8163,77.52,-0.2166,0.0473,0.2639,1077.1717,0.147038,32.181,-1740.399349045,-1751.119085292,-1761.194997305,-1618.302412879
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OC1CC2=CCCCC12,1.3109,85.04,-0.2351,0.0221,0.2572,1150.3185,0.184839,32.336,-2038.907262872,-2052.5731538741,-2064.428053902,-1896.495977849
C#CC1=CCC2COC12,2.2174,83.23,-0.2326,-0.024,0.2086,1120.4845,0.136522,29.601,-1764.1480546591,-1774.4429673131,-1783.925883321,-1648.5596418411
C1COc2c1nc(o2)O,2.1046,63.06,-0.189,0.0372,0.2263,1078.8313,0.102402,26.722,-1455.488927739,-1463.313964969,-1471.017892962,-1359.270462733
CC12CC3C(O1)C23C#N,3.5414,74.57,-0.2567,0.0044,0.2611,1004.8788,0.12412,29.189,-1649.5467134981,-1659.0233544161,-1667.913274419,-1540.094083682
Cc1cc(c(cn1)F)N,3.2414,76.48,-0.2236,-0.0054,0.2182,1188.2458,0.12468,31.052,-1651.905519829,-1660.9385118841,-1669.828431887,-1543.121814607
OC12COC(C1)C=CC2,1.9187,74.4,-0.2381,0.0089,0.247,956.9141,0.161555,30.349,-1869.1830211151,-1881.469647335,-1892.138555353,-1739.2623027371
C1C2CC3CCCC12O3,1.4849,80.89,-0.239,0.078,0.317,959.2314,0.186387,29.84,-2036.547201523,-2050.8788795741,-2062.733779602,-1893.1902604371
CC1CC11OCC(C)=C1,1.5938,88.77,-0.2027,0.0231,0.2258,1346.8764,0.181183,34.998,-2039.4638633551,-2052.298304932,-2064.15320496,-1898.1526016091
Cn1ccnc1N(C)C,3.1005,82.62,-0.1942,0.0413,0.2355,1178.1191,0.171777,34.116,-1895.339478762,-1907.237049402,-1918.498325916,-1760.149567311
C1C2CCC3OCC12O3,1.5156,73.74,-0.2424,0.0791,0.3214,916.5152,0.162469,28.308,-1853.2825705641,-1865.9664099811,-1876.635317999,-1723.0192322721
NC(=O)CC(=O)OC=N,3.68,66.72,-0.257,-0.0414,0.2156,1560.83,0.111144,31.913,-1505.025743217,-1512.5307508571,-1520.8276748551,-1403.9396908981
CCC(=O)OCC=O,2.8593,63.14,-0.2644,-0.0355,0.2289,1404.8554,0.126811,30.485,-1563.7718807791,-1572.1478709111,-1581.0384184231,-1459.541380861
OCC1CN2C=CN=C12,3.924,74.49,-0.2244,0.0254,0.2498,1106.6658,0.138642,28.526,-1685.8845046701,-1696.2038901751,-1705.686806183,-1569.9823373521
OC1CC1C1CC(=N)O1,2.3664,73.34,-0.2401,0.0169,0.2569,1196.1083,0.14765,31.621,-1736.6299024821,-1747.4550602411,-1757.530972254,-1614.3861292101
OC12CC3CCC1CC23,1.3673,80.5,-0.2448,0.0799,0.3247,962.1522,0.185528,30.999,-2029.566791407,-2043.7051966861,-2055.560096714,-1886.3278220131
C1CC1OCC2COC2,1.9853,79.43,-0.2444,0.0859,0.3303,1686.0102,0.181819,33.172,-1953.4342619821,-1966.2743511401,-1978.129251168,-1813.13077969
CC1C2OCC22COC12,0.9877,74.94,-0.2435,0.06,0.3034,1029.8633,0.159659,30.028,-1820.7499939681,-1832.79691175,-1843.465819768,-1691.365795785
c1c(ocn1)C#CC=O,3.0539,83.95,-0.2563,-0.0897,0.1666,1631.9179,0.077728,25.772,-1379.0890794801,-1384.98766408,-1391.505600063,-1297.037885167
OC12C3NC1C3C2C#N,4.5049,69.68,-0.2526,0.0247,0.2773,1002.0868,0.11322,27.994,-1509.888310458,-1518.7142245431,-1527.011148541,-1406.583386315
CC1=NCC(CC#C)O1,0.798,78.72,-0.2436,0.0275,0.2711,1359.2492,0.146472,33.025,-1798.149002315,-1808.423207172,-1818.499119185,-1677.0460404051
C1CC23CC4CC(C12)N34,1.6219,81.62,-0.2182,0.0774,0.2956,943.4197,0.174123,28.243,-1934.282687302,-1947.9291255251,-1959.191029548,-1797.4179543301
Cc1cc(=O)[nH]nc1N,4.8186,76.45,-0.2092,-0.0486,0.1606,1159.6287,0.12631,30.937,-1610.4485102351,-1619.630849432,-1628.5207694351,-1500.5754493891
CC1OC2C3OC3C=C12,2.2697,73.42,-0.2485,-0.0177,0.2308,999.0796,0.136188,28.45,-1698.0079785501,-1708.5689550201,-1718.051871028,-1581.731815868
COC1CCOC(C)C1,1.5412,83.18,-0.2469,0.0849,0.3318,1473.6666,0.205808,36.077,-2117.689135295,-2132.1218422951,-2145.162106824,-1963.013186867
N=C(CN1CC1)OC=O,3.6224,72.63,-0.2571,-0.0256,0.2315,1355.6481,0.134738,31.564,-1629.470190552,-1638.906670894,-1648.389586902,-1514.677459146
Cc1ccc(nc1)C=O,5.3622,83.3,-0.2488,-0.0688,0.18,1314.0108,0.124793,29.078,-1722.71928297,-1731.828831123,-1740.718123617,-1614.691098584
CCOC=NCC1CO1,1.9786,80.57,-0.2433,0.0237,0.267,1932.1816,0.168476,35.029,-1855.0577935251,-1866.4006462091,-1877.662550232,-1722.017100399
CC(C)C1(C)CC2NC12,1.5335,88.44,-0.2241,0.0837,0.3079,1221.5317,0.216856,38.093,-2205.3847730631,-2220.6621071771,-2234.29599522,-2043.8043431081
OC1CC1C(=O)CC=O,2.1298,72.78,-0.2522,-0.0463,0.2059,1472.8324,0.133181,32.542,-1691.7015131001,-1701.1135205911,-1710.596436599,-1577.498640154
CN=C1NN=CC=N1,2.0446,71.14,-0.2157,-0.0771,0.1386,915.7203,0.109094,25.243,-1365.500999594,-1373.494836745,-1381.199392247,-1271.123018485
OCC12OC1CC21CC1,1.5801,75.76,-0.2457,0.058,0.3037,1088.0834,0.157968,32.915,-1821.687492414,-1833.175299677,-1843.844207695,-1692.994809149
CC1=CC(=O)CNC1,3.7333,72.74,-0.2129,-0.0459,0.1669,985.6881,0.143429,28.529,-1669.9495411241,-1680.2808493001,-1689.764392817,-1556.224830036
C1C2NC3C2N=COC13,0.8087,70.04,-0.227,0.0116,0.2386,840.6911,0.141485,24.922,-1678.784867844,-1690.254477346,-1699.736765845,-1561.017743778
OC1CC1N1CC1,2.7619,61.84,-0.2279,0.0807,0.3086,784.3891,0.136567,25.972,-1464.1447868851,-1474.051898977,-1482.943073998,-1358.916547657
CCOC(C)(C)CO,0.3949,75.11,-0.2452,0.0718,0.317,1266.2067,0.196566,38.259,-1960.7384667421,-1973.586713517,-1986.035237059,-1815.876759074
CC1C2C3N1C2C3=O,3.6514,66.16,-0.2493,-0.0148,0.2345,870.3511,0.118683,25.16,-1471.377455619,-1480.6162706261,-1488.913822133,-1370.137663595
CCC(C#C)(C#N)C#N,4.2738,75.5,-0.309,-0.0167,0.2923,1133.8984,0.109747,34.064,-1600.9681042631,-1608.2302659201,-1616.526562409,-1499.7232921671
COC(=O)C1(CC1)CO,1.3009,72.93,-0.2633,0.0065,0.2698,1231.2231,0.158039,34.787,-1822.5603574331,-1833.395555336,-1844.064463354,-1694.637000202
CC1C2C3CN2C13C#C,1.7717,83.71,-0.2337,0.0203,0.254,1053.0271,0.146749,31.358,-1770.8021600951,-1781.8268657161,-1791.90215022,-1648.3299735471
CCc1ccc(cn1)C,1.9089,90.73,-0.2403,-0.0186,0.2218,1431.0285,0.171997,33.031,-2026.931253607,-2039.0384122531,-2050.300316276,-1892.794929767
FC1=NC(=N)OC(=O)O1,0.4573,52.9,-0.3064,-0.0641,0.2423,992.5059,0.053495,23.908,-1117.0325359541,-1121.694300315,-1127.026244288,-1046.750900445
C1C(CO1)(CC=O)C#N,2.4837,69.14,-0.2698,-0.051,0.2188,1156.899,0.122745,30.603,-1619.2894845361,-1627.924635885,-1636.813928379,-1511.533639056
OC(COC=N)CC#C,2.276,76.77,-0.2588,0.0177,0.2765,1651.2163,0.144117,36.24,-1720.923979721,-1730.360460063,-1740.436372076,-1600.975006862
OC(CC#C)C1CC1O,2.6536,77.72,-0.2318,0.038,0.2698,1476.0314,0.156711,36.378,-1824.4052338931,-1835.2115663821,-1845.8804744,-1696.755470586
O=C1NC2CC2C11CN1,3.2286,72.89,-0.2444,0.0149,0.2593,987.7394,0.13854,28.982,-1692.1407694,-1702.6753904921,-1712.1583065,-1575.487473809
CC1OC1CC1CC1,1.7008,75.41,-0.255,0.0965,0.3515,1239.3541,0.176082,31.829,-1869.922226717,-1882.254033585,-1893.515937608,-1737.726160705
CC1C(O)C(=O)C11CO1,2.1095,69.47,-0.2382,-0.051,0.1871,1097.64,0.133264,32.761,-1667.7231391921,-1677.1401667551,-1686.623082763,-1552.889619701
CCCCOCCOC,0.2053,88.77,-0.2492,0.0871,0.3363,2980.7486,0.225964,40.615,-2228.6735145801,-2243.3139270591,-2257.5408111071,-2063.709556097
OC1CC2C3OC1OC23,2.255,65.03,-0.2316,0.0787,0.3104,877.2911,0.138835,27.049,-1677.7105724361,-1688.725865422,-1698.20878143,-1560.6443759231
CC12CC3C(CC13O)O2,2.1292,74.6,-0.2359,0.0709,0.3068,924.8713,0.159415,31.373,-1839.9247864811,-1852.0551629601,-1862.724070978,-1710.0643089671
OCC1CC11CNC1=O,4.6233,74.33,-0.2472,0.0322,0.2794,1341.5537,0.146945,32.982,-1748.1785781181,-1758.371206805,-1768.447118818,-1626.9030512331
c1ncnc(n1)N2CC2,2.2995,75.34,-0.2533,-0.0412,0.212,1102.3153,0.115989,25.666,-1532.938598555,-1541.886249386,-1550.183173384,-1429.473659617
CC12C=CC3C(C=C1)N23,1.541,80.51,-0.2083,0.0022,0.2105,884.7642,0.14932,28.893,-1844.9768614401,-1856.6893169251,-1866.765228938,-1721.5395660501
CC12C3CN1CC2OC3,1.2864,77.22,-0.213,0.0781,0.2911,940.2547,0.172752,30.1,-1904.246341508,-1917.315471451,-1928.577375474,-1767.8804781911
OC1=NC(F)=NC(=N)N1,3.6486,60.49,-0.2434,-0.0385,0.2048,1044.1873,0.079858,25.637,-1254.592548898,-1260.995023225,-1267.512331699,-1170.52391315
CCC(=O)C1(CC)CO1,1.5437,78.85,-0.2442,-0.0214,0.2228,1348.2989,0.179225,37.18,-1993.0118821211,-2005.1435136181,-2016.998413646,-1852.7698957111
CC(C)(C)C(=NO)C#C,0.4932,85.78,-0.2373,-0.0309,0.2063,1224.4887,0.166665,39.811,-1882.186262613,-1893.3747480831,-1904.636652106,-1747.6232326531
CC(=O)C(CO)C1CC1,1.9353,79.01,-0.2392,-0.0151,0.2241,1353.0356,0.18029,37.075,-1987.7702994441,-1999.948366607,-2011.803266635,-1847.6983679731
C#CC12CC3(CO3)C1N2,2.1064,77.32,-0.2528,0.0227,0.2755,1179.8144,0.123052,30.426,-1610.3035556561,-1619.6208092881,-1628.510729291,-1501.0529837381
CC1=CCCC2OC2C1,1.8211,83.81,-0.2317,0.0239,0.2555,1222.9442,0.183923,32.846,-2037.2161261171,-2050.6868618201,-2062.541761848,-1895.0200766811
CC1(O)COCC1CO,2.7522,73.95,-0.2412,0.066,0.3072,1199.0797,0.181259,36.611,-1932.4108279551,-1944.9151997981,-1956.7700998261,-1790.910058491
c1coc(n1)C2CCC2,1.1053,78.79,-0.2331,0.0063,0.2393,1276.0144,0.150049,28.429,-1817.417921178,-1828.641547152,-1838.717459165,-1695.845582536
OCC12CC1C1CN21,2.2995,67.48,-0.227,0.0589,0.2859,870.4867,0.142536,27.922,-1589.9364960431,-1600.5696360481,-1610.053179565,-1475.896147928
CC1CC2C(=N)OC12C,2.9839,80.3,-0.255,0.0293,0.2843,1103.1184,0.170447,33.664,-1927.4629194901,-1939.7489182011,-1951.010822224,-1792.005689205
CC1=CCCCN1C=O,3.5445,84.89,-0.213,0.0024,0.2155,1212.9712,0.172669,32.621,-1958.4580990361,-1970.8664620021,-1982.128366025,-1823.0680122141
OC1C2CC(CC#N)C12,5.0592,75.74,-0.2645,0.0399,0.3044,1254.3068,0.148139,31.72,-1789.402154364,-1800.1269106831,-1810.202822696,-1667.4652329931
N#CC1CC2CC(C2)C1,4.3405,82.27,-0.2943,0.0391,0.3333,1174.9973,0.174928,30.089,-1990.130360793,-2003.227728641,-2014.489005155,-1854.150415511
CC(C)C1CC(=O)O1,4.1042,67.75,-0.2731,0.0123,0.2853,1042.9355,0.152804,30.557,-1736.6619054411,-1747.4186647191,-1757.495204241,-1617.0034692491
COCCc1[nH]ncn1,2.3519,74.41,-0.2581,0.0114,0.2694,1697.7968,0.149197,30.74,-1713.521256048,-1723.927865304,-1734.003777317,-1592.2620443971
C1OC11CC2C3CC1C23,1.72,77.54,-0.2512,0.0854,0.3366,984.9782,0.161463,28.432,-1887.499381316,-1900.1317649951,-1910.800673013,-1757.67780936
c1c(cn(n1)CCO)N,1.3637,76.15,-0.1934,0.0259,0.2193,1557.9239,0.149036,33.153,-1704.771270552,-1714.974566892,-1725.050478905,-1583.21775718
CC1C2C(=O)OCC12O,3.4935,68.33,-0.2577,0.0069,0.2646,1036.2428,0.135831,31.158,-1704.0709705081,-1714.081621585,-1723.563910084,-1587.992473161
CCn1cc(c(n1)O)C,2.0356,80.33,-0.2053,0.0333,0.2386,1365.1837,0.159336,34.185,-1837.284228609,-1848.2066502631,-1858.875558281,-1709.495785813
O=CNC1C2CC(=O)C12,1.3515,70.39,-0.2524,-0.0246,0.2277,1177.4994,0.123984,29.603,-1631.0057050751,-1640.130313444,-1649.020233447,-1522.683846477
O1C=C2C=NC=C2N=N1,1.2399,78.1,-0.2517,-0.0962,0.1556,1029.4336,0.07805,25.662,-1334.431773986,-1340.563164425,-1347.081100408,-1251.213412933
CC1C=CCOC1CO,2.2665,80.06,-0.2495,0.0176,0.2671,1238.0142,0.18316,34.452,-1989.5800354001,-2002.6127698211,-2014.4670423401,-1847.692720392
CC1C(N)C1(N)C#N,4.9257,70.13,-0.2284,0.0281,0.2565,969.6207,0.142281,32.642,-1595.358801312,-1604.824147068,-1614.307690585,-1482.038833529
CCCC#CCC(C)O,1.2257,92.82,-0.2375,0.0558,0.2933,2424.6235,0.202535,40.943,-2154.4937931631,-2167.5610405791,-2180.601932617,-2003.6657299231
CC1NC11C2CC1(O)C2,1.9916,80.05,-0.2336,0.07,0.3036,1126.6051,0.170682,33.612,-1878.515334963,-1890.940640672,-1902.202544695,-1742.771333065
N#CCC1CC=CC1,4.0279,72.91,-0.2514,0.0148,0.2662,1047.2244,0.143821,27.593,-1722.685397484,-1733.134677352,-1742.618220869,-1609.37860739
C1C=C(C(=O)O1)CCO,3.5692,71.72,-0.2629,-0.0418,0.2211,1376.9392,0.136162,30.983,-1714.899893321,-1724.5898872991,-1734.0721757981,-1599.9471471201
COCCC(O)C1CC1,0.5645,83.67,-0.2473,0.075,0.3223,1993.1478,0.203414,38.656,-2094.790076867,-2108.374391699,-2121.415283737,-1941.835385626
NC(C=O)=NC1CC1O,3.8371,75.03,-0.233,-0.0566,0.1764,1352.2855,0.134622,33.583,-1630.579626464,-1639.969043631,-1649.45133213,-1515.416037239
CC(=O)N(C)C,3.5335,54.99,-0.2342,0.0354,0.2696,622.3344,0.129864,25.808,-1371.648705267,-1380.143922109,-1388.442728634,-1276.026373811
CC#CCCC1CC1,0.1223,84.7,-0.2387,0.0657,0.3044,1802.0895,0.175627,33.517,-1920.870937445,-1932.5764903311,-1943.838394354,-1790.654034819
CC1C=CCC1(C)C,0.0934,82.26,-0.2353,0.0289,0.2642,956.1007,0.200114,34.077,-2080.423885821,-2094.6080992571,-2107.056622799,-1933.958892658
O=C1NCC1C1CCO1,1.8516,72.79,-0.2433,0.0308,0.2741,1269.6715,0.148265,30.312,-1749.460579005,-1760.1119167711,-1770.187828784,-1628.026919852
CC1CC2COC2C1O,2.8018,77.3,-0.237,0.0576,0.2946,1119.5586,0.18367,32.99,-1979.3855241861,-1992.7451907961,-2004.600090824,-1837.1166837061
CC12CC1(CC#C)OC2,1.4635,80.6,-0.2305,0.0472,0.2777,1184.217,0.156779,34.521,-1868.609477889,-1879.7659604001,-1890.434868418,-1740.5876017451
CC12CC(C=C1)C=CC2,0.1556,86.63,-0.223,0.0124,0.2354,998.4802,0.185083,31.687,-2104.473168246,-2118.4810516531,-2130.335951681,-1961.575563748
CCCC1(C)C2CC1C2,0.1202,93.22,-0.2771,0.0867,0.3638,1433.1185,0.229517,37.12,-2310.141125523,-2326.4300041451,-2340.656888193,-2142.4958210831
OC1C2CC(C#N)C1O2,2.7614,67.86,-0.2685,0.0304,0.2988,972.2736,0.125621,28.736,-1618.1819311511,-1627.7144203701,-1636.603712864,-1508.4387646681
OC12C3CC1NC23C#C,0.6891,77.17,-0.2182,0.0272,0.2454,1014.3884,0.123836,30.603,-1607.1170649541,-1616.5259349001,-1625.415227394,-1497.577838896
CCC(O)C1C2CC1C2,1.3884,86.52,-0.2582,0.0761,0.3342,1452.2154,0.205934,35.578,-2131.1623810341,-2145.79212586,-2158.833017898,-1976.756888985
CC1(C)COC(C1)C#N,4.4751,78.66,-0.2782,0.0153,0.2935,1258.3942,0.170759,34.344,-1942.6938179381,-1954.7156353601,-1965.977539383,-1807.980813327
CC1CC2CCC1(O)C2,1.2989,83.43,-0.2501,0.0707,0.3208,1064.0826,0.20838,34.427,-2182.3759005601,-2197.6155841341,-2210.656476172,-2026.5271378111
C#CCC1CO1,1.9719,51.81,-0.2611,0.0484,0.3095,653.8855,0.094784,21.894,-1173.810805292,-1180.562174623,-1187.081993133,-1097.45676519
CC1(C)OC1(C)CC=O,3.3642,80.04,-0.2455,-0.0221,0.2234,1405.7939,0.177515,38.534,-1990.388894501,-2002.24316702,-2014.097439539,-1850.446229884
O=C1CC23OC4C2NC134,2.7344,66.22,-0.2323,-0.0579,0.1744,861.7238,0.099405,26.16,-1387.1237047161,-1395.426903804,-1403.130204288,-1290.207449702
c1cc(c(=O)oc1)N,3.7982,65.96,-0.2019,-0.0387,0.1632,810.1664,0.097349,25.304,-1388.757738152,-1396.235135396,-1403.346067384,-1300.560720693
CC1(O)C2CC1(O)C2,1.8846,67.76,-0.2481,0.0683,0.3165,827.449,0.15289,31.27,-1680.6184491421,-1691.698375555,-1701.774287568,-1559.883835015
CC1OCOC2C(O)C12,2.4155,70.51,-0.234,0.0736,0.3076,1007.6162,0.159915,31.841,-1797.8942336611,-1809.674460118,-1820.343368136,-1668.410889056
CNC1=NC(=N)N=NN1,6.5294,74.44,-0.2349,-0.0578,0.1771,1157.6928,0.113934,29.953,-1404.174379264,-1412.248537567,-1420.545461565,-1301.123596266
CC1C2(C)NC1(C)C2=O,1.973,80.87,-0.2341,0.0107,0.2449,1133.802,0.168948,35.658,-1907.3581586391,-1919.1195598261,-1930.381463849,-1772.295631515
CC12CC3C(C1)C3C2O,1.5753,79.86,-0.249,0.0743,0.3233,977.294,0.184953,32.145,-2049.5673857641,-2063.4240395021,-2075.27893953,-1906.6239731091
c1c(non1)COC=O,2.7796,61.41,-0.3006,-0.0606,0.24,1432.1624,0.088369,26.177,-1319.1029841341,-1325.746421917,-1332.8573539051,-1230.659355638
Cn1cncc1C#N,3.9034,67.31,-0.2495,-0.0345,0.2151,863.2888,0.09787,24.558,-1387.341450339,-1394.474972651,-1401.586532148,-1299.93509422
c1c(c[nH]c1NC=O)N,4.5138,77.74,-0.1714,0.0092,0.1806,1317.0895,0.125443,32.48,-1607.902078713,-1616.55103526,-1625.440955263,-1499.092018113
FC1=CC(=N)C=NN1,3.0347,62.14,-0.217,-0.041,0.176,849.9461,0.085349,23.829,-1222.676813649,-1229.379237278,-1235.89780077,-1140.9839269751
COC1C2C(C)N2C1=N,3.3045,77.27,-0.2348,0.0021,0.2369,1128.6524,0.158244,33.259,-1778.3197179151,-1789.4874955881,-1800.156403606,-1649.850427854
O=COC1CC=CC1,4.0733,67.5,-0.2541,0.0106,0.2647,1085.8444,0.130548,26.727,-1608.287369239,-1617.801033188,-1626.6915807,-1502.126024128
CC1C(O)C2C(C#C)N12,1.9622,77.88,-0.2287,0.0331,0.2618,1026.0726,0.145661,34.061,-1742.5937480181,-1752.924428685,-1763.000340698,-1620.634236323
CC1(COC(O1)(C)C)C,0.8538,81.37,-0.2444,0.0775,0.3219,1198.5859,0.202861,39.007,-2131.594734735,-2145.6954894741,-2158.7363815121,-1976.780106818
CC1OC2CC2C(C)=C1,1.2984,85.74,-0.2263,0.019,0.2453,1215.3513,0.182249,34.183,-2038.7403454781,-2051.899836717,-2063.754736745,-1896.888798483
CC12CCC1=CCCO2,1.0392,85.14,-0.2329,0.0167,0.2496,1068.3104,0.183544,32.869,-2035.6360584551,-2049.1946454181,-2061.049545446,-1893.1871228921
Cc1cc(c[nH]1)C(C)C,1.8294,90.81,-0.1905,0.051,0.2415,1504.4244,0.194066,37.176,-2137.212822812,-2150.5122485581,-2162.960144591,-1989.8724545941
CC(=O)C1OCCC1O,2.2058,71.0,-0.2405,-0.0328,0.2077,1133.5913,0.158524,33.12,-1824.1667804731,-1835.35087338,-1846.019781398,-1696.23840317
COC12CC1N1CC21,2.3806,67.76,-0.2205,0.0696,0.29,884.2778,0.141355,28.045,-1581.975916869,-1592.502380344,-1601.985923861,-1468.001457199
CCC1=C(COC1)C=O,3.931,82.26,-0.2426,-0.0602,0.1824,1336.5294,0.158131,32.866,-1875.7994760111,-1886.7934336911,-1897.462341709,-1748.428954209
C1OCC23C=CCC2C13,1.4917,80.13,-0.2235,0.0153,0.2388,1045.5554,0.162328,28.408,-1914.0348543991,-1926.595702052,-1937.26461007,-1784.212654934
Cc1cc(cc(n1)N)F,1.4465,76.81,-0.2158,-0.0068,0.209,1199.0168,0.124623,31.06,-1658.533269887,-1667.6208552251,-1676.5107752281,-1549.519896371
C#CC1=CC2COC2C1,1.5244,84.32,-0.2315,-0.0238,0.2077,1197.1218,0.136498,29.607,-1765.57814767,-1775.9119658821,-1785.39488189,-1649.8943534841
CC1CC2OCC12O,0.788,67.13,-0.2421,0.0619,0.304,856.4825,0.153124,29.717,-1689.7976507941,-1700.941583125,-1711.017495138,-1569.4470721751
OCC1C=CCC1C#C,0.9126,82.33,-0.2412,0.0218,0.263,1239.421,0.158666,34.183,-1893.825927054,-1905.0049998891,-1915.673907907,-1765.876841954
CC1CC2C(CCO)C12,1.441,85.69,-0.2481,0.0766,0.3247,1428.6406,0.205542,36.596,-2141.119693846,-2155.4620395501,-2168.502931588,-1987.0624692921
CC(CCO)C(O)C#N,3.7674,75.86,-0.2741,0.0109,0.285,1663.9698,0.168471,38.108,-1877.3569533491,-1888.320163088,-1899.582067111,-1743.752757141
CC12C3C1C1=CC3CC21,2.7836,82.16,-0.1878,0.0085,0.1963,856.3923,0.159954,29.361,-1892.758534245,-1905.2930265201,-1915.961934538,-1762.9614351401
N=C1CN=CNC(=O)O1,2.6953,66.59,-0.2736,-0.032,0.2416,1016.5567,0.102933,27.181,-1431.13467594,-1438.913277504,-1446.616577988,-1334.626929285
CNC1=CC(=O)NC1,6.1899,70.38,-0.212,0.004,0.2159,1063.2772,0.131825,29.011,-1570.37264795,-1579.585735088,-1588.4762826,-1463.25058656
CC1C2C3C(CO)C1N23,1.8672,77.59,-0.2414,0.0614,0.3029,1177.4166,0.171513,32.426,-1882.2527785671,-1894.6498463711,-1905.911750394,-1747.0923600391
CC(O)COCC(N)=O,2.9347,72.96,-0.2453,0.035,0.2803,1878.4181,0.167948,38.378,-1839.4679599291,-1850.316335521,-1861.578239544,-1706.305530057
OC1C2C=CCC12O,0.9019,64.75,-0.2241,0.0074,0.2315,792.6527,0.130359,28.529,-1575.9192000011,-1585.6267642311,-1594.517311743,-1468.236145565
CC1=CC(CO)N2CC12,2.8666,80.9,-0.223,0.0112,0.2342,1275.0635,0.171335,33.334,-1912.920398415,-1925.2478127201,-1936.509716743,-1777.5127413411
OCC1NCC1=NO,2.1934,65.22,-0.2403,-0.004,0.2363,1112.8552,0.130248,29.605,-1438.628388418,-1447.700286031,-1456.590833543,-1331.7560756101
CCCNC(=O)C(=O)N,0.4621,75.0,-0.2388,-0.0277,0.2111,1759.0621,0.158928,36.046,-1814.7284176041,-1825.164519783,-1835.833427801,-1687.768286688
CC12COC1C2N1CC1,1.3543,79.69,-0.2105,0.0711,0.2816,1170.9121,0.170308,32.564,-1872.6230254531,-1884.998130442,-1896.260034465,-1737.581833635
O=C1C2CC1C=CC=C2,2.712,78.61,-0.2092,-0.0475,0.1617,943.4691,0.138274,28.209,-1795.093660994,-1805.7770017191,-1815.259290218,-1678.8727191041
OC12CC1C(=O)C(=O)C2,5.1766,66.43,-0.2347,-0.084,0.1507,1047.2784,0.11134,29.849,-1572.0851200111,-1580.509428336,-1588.806352334,-1469.359386675
C1CC2CCCC2C1,0.1317,80.66,-0.2937,0.077,0.3707,980.2523,0.204933,28.818,-2089.832128258,-2104.955095158,-2117.4036187,-1942.9385464481
CC(=O)C1C2CC2C1=O,2.1772,73.76,-0.241,-0.0259,0.2151,1098.8657,0.134184,31.196,-1743.9177920081,-1753.716345043,-1763.199261051,-1628.811306102
CC1CCC2(CO)CN12,1.8132,81.56,-0.2315,0.0738,0.3052,1314.338,0.194995,35.19,-2043.927334872,-2057.7934012451,-2070.240669769,-1895.3457538521
CC(=O)C(=NC)NC,2.3986,73.63,-0.2246,-0.0448,0.1798,1094.3817,0.150995,34.13,-1675.531861188,-1685.214325058,-1695.29086458,-1557.290967827
CC1(COC1=O)C1CC1,3.8729,74.14,-0.269,0.0108,0.2797,1074.0453,0.158842,32.559,-1872.212634567,-1883.614473097,-1894.283381115,-1743.759032231
Cc1c(c(=O)nco1)N,4.9839,72.19,-0.2189,-0.039,0.1799,1061.0402,0.113432,29.937,-1549.716306688,-1557.982482745,-1566.279406743,-1446.825538485
c1cc(c(cc1F)F)N,2.3547,68.94,-0.2047,-0.0063,0.1984,1145.5116,0.100847,28.941,-1503.9370151021,-1511.7520121881,-1519.455940181,-1407.587400715
CC12NC1C1C2NC1=O,5.1021,72.36,-0.2257,0.0287,0.2545,1038.1333,0.136791,29.725,-1666.985816117,-1677.3704625581,-1686.853378566,-1550.3864863001
CCC12CC1OC2(C)C,1.7254,84.89,-0.2258,0.0727,0.2985,1190.1396,0.20346,38.022,-2148.6516843731,-2162.9143364341,-2175.955228472,-1994.052919552
CC1C2C3OC2C(O)C13,2.3785,73.49,-0.2411,0.0668,0.3079,1026.4666,0.161101,29.636,-1834.6944989661,-1847.109137022,-1857.77804504,-1704.721697341
C1CC(=O)C(=O)NC=C1,4.8904,73.29,-0.2337,-0.0581,0.1756,1066.9712,0.125981,29.307,-1656.3074954641,-1665.592746137,-1674.48266614,-1547.1541874411
CCCC1(O)CC1CO,1.9082,83.18,-0.2512,0.0713,0.3225,1720.3094,0.203075,40.113,-2100.5499819781,-2114.072800928,-2127.113692966,-1947.212510247
C1CC(C1)n2nnnn2,5.2289,70.36,-0.3136,-0.0438,0.2698,1187.6614,0.126234,26.284,-1493.146997847,-1502.825069154,-1511.714361648,-1383.28711469
CNc1c([nH]c(=O)o1)O,5.2784,65.67,-0.1885,0.0378,0.2263,1200.2594,0.112073,31.84,-1484.0525099101,-1491.812913713,-1500.109210202,-1381.619195768
OC1CC=C2CCC=C12,1.1166,86.9,-0.1987,-0.0039,0.1948,1150.7487,0.161066,30.829,-1927.495549958,-1939.3874730171,-1950.056381035,-1798.8957380251
N#CCC1OC11CCC1,5.2758,77.25,-0.2772,0.0304,0.3076,1465.025,0.146969,31.598,-1792.763092568,-1803.3416392901,-1813.416923794,-1671.353906266
CC1C2CC(=CC12)C#C,0.893,91.6,-0.2152,-0.0173,0.1979,1217.1043,0.159135,33.063,-1949.14335544,-1960.7453693411,-1971.414277359,-1820.6916356311
CC(C)CCCCC#C,0.8764,96.54,-0.2572,0.0592,0.3164,2494.8663,0.22586,42.11,-2330.964384179,-2345.8438775871,-2360.070761635,-2165.6998488851
CC(=O)C1=CN(CC1)C,4.6008,89.69,-0.1916,-0.0203,0.1713,1435.448,0.170333,34.357,-1949.213636448,-1960.9518198021,-1972.213723825,-1814.821288936
CC(=NO)c1ccc[nH]1,2.0585,84.45,-0.191,-0.0136,0.1775,1328.1189,0.136272,32.376,-1691.3124575201,-1700.929660454,-1710.412576462,-1576.163301002
CCCC1OC1CCO,0.7518,83.65,-0.2592,0.0786,0.3378,2049.0218,0.203651,38.535,-2100.9032695451,-2114.483819323,-2127.524711361,-1948.092905374
CC1OC(C2CC2)C1=O,1.0237,77.35,-0.2463,-0.0291,0.2172,1332.4516,0.157491,32.975,-1854.4635425021,-1865.6714807511,-1876.340388769,-1726.653136891
O=C1OC2C3CCC3C12,4.0217,70.12,-0.2694,0.0052,0.2746,927.7259,0.137906,26.921,-1729.86033539,-1740.744478995,-1750.226767494,-1613.355759432
OC1=CN=CC(=N)N1,3.0597,66.92,-0.1999,-0.0412,0.1587,852.7141,0.098025,25.079,-1323.691329942,-1331.189434983,-1338.30099448,-1235.186205564
NC(=O)C1C(O)C1CO,5.5128,69.22,-0.2483,0.0045,0.2528,1202.1157,0.147596,34.328,-1708.1717418231,-1718.380058235,-1728.455970248,-1586.242978069
CCC1C2C(=O)CC12C,3.4826,84.1,-0.2352,-0.0055,0.2297,1279.7817,0.181115,35.37,-2041.3846684041,-2054.1689092611,-2066.023809289,-1900.240951561
CCC(C)OCC1CN1,2.4734,87.27,-0.2437,0.0775,0.3212,1798.4492,0.215771,38.878,-2158.7671294531,-2173.304002947,-2186.93789099,-1999.08052166
C#CC1C2C3OC3CN12,1.34,73.85,-0.2258,0.026,0.2518,924.2962,0.124295,28.61,-1619.7312508721,-1629.4331675211,-1638.323087524,-1509.959218975
C1OC2CCN3C1C3C2,0.6099,76.53,-0.2209,0.0736,0.2945,903.6605,0.175498,28.382,-1918.1130353901,-1931.5279227921,-1942.789826815,-1781.6279453631
C#CCC1OCC=C1,2.1115,72.46,-0.2339,0.0098,0.2437,1060.7092,0.129488,28.419,-1616.0408704431,-1625.395147106,-1634.285694618,-1509.7577885861
OCC12CC3C4C1N4C23,2.0917,73.55,-0.2257,0.0668,0.2925,986.2364,0.148935,28.612,-1741.6744473331,-1753.1936300461,-1763.269542059,-1618.59043951
O=CC12CN3CC(N1)C23,3.0874,72.38,-0.2104,-0.0389,0.1715,998.6682,0.137375,27.615,-1643.294213822,-1653.9888497091,-1663.471765717,-1526.625858015
CN=C1NC(CO1)C=O,4.0354,72.68,-0.2263,-0.0448,0.1815,1230.1318,0.135529,31.065,-1650.651756847,-1660.139065418,-1669.621981426,-1535.773684217
CCNC(=O)OC(C)C,2.2261,81.1,-0.2467,0.0662,0.3129,1748.0374,0.191847,39.154,-2040.034896545,-2052.559348676,-2065.007244709,-1894.265810863
CC1NC(=O)C2COC12,2.8988,71.85,-0.2424,0.0233,0.2657,1048.636,0.149501,29.936,-1769.251585356,-1780.31833408,-1790.394246093,-1646.536552825
O=C1CCNCC11CN1,2.8531,76.09,-0.2357,-0.0233,0.2124,1087.7176,0.162207,30.66,-1812.972019913,-1824.945519142,-1835.61442716,-1683.38701885
OC1CC=CC(O)C1,2.3893,69.23,-0.2477,0.0115,0.2591,1009.2757,0.154644,30.333,-1717.7136436771,-1728.8092578151,-1738.885797337,-1597.293411559
OC1CC(=O)C=CC1O,2.2838,70.97,-0.2426,-0.0533,0.1893,1102.5627,0.136063,31.706,-1703.5237826601,-1713.435914824,-1722.918830832,-1587.69189635
N=C1OCC2CC(=O)C12,4.8309,70.57,-0.2487,-0.0352,0.2135,1015.2529,0.125313,27.896,-1640.407044913,-1650.005422577,-1658.89534258,-1531.04665892
CC1OC(=O)NC2CC12,4.8652,72.14,-0.2417,0.0482,0.2899,1075.3423,0.149157,30.726,-1775.585661202,-1786.6109943321,-1796.6862788361,-1652.809132789
Cc1ccc(c(c1)N)O,1.2427,85.12,-0.186,0.0148,0.2007,1244.093,0.148453,33.863,-1848.9188729781,-1859.3668978281,-1869.442809841,-1727.323316503
CC1C2OC1(C=O)C=C2,4.042,73.14,-0.2484,-0.0356,0.2128,1005.1002,0.134258,30.446,-1708.656178771,-1718.791704139,-1728.274620147,-1592.859432965
O=CC1CC=C(C1)C=O,3.4705,78.46,-0.2554,-0.0658,0.1895,1440.1274,0.134948,30.424,-1760.0661086141,-1769.816970965,-1779.299886973,-1645.4421771291
CCOC(=NC)C1CC1,0.828,87.51,-0.2371,0.0348,0.2719,1498.2459,0.192447,37.298,-2049.67657233,-2062.587570005,-2075.035466038,-1903.315118152
CC(C)(C#N)C(=O)C#N,3.3793,70.62,-0.3145,-0.1074,0.2071,1138.1297,0.109587,33.575,-1584.368608686,-1591.6213577081,-1599.9182817061,-1483.101833775
CC(C)N1CC(=O)C1C,2.645,84.16,-0.2283,-0.0207,0.2076,1383.9979,0.191291,37.568,-2054.3157463671,-2067.504730529,-2079.952626562,-1906.594480186
COc1cc(n[nH]1)C#N,7.6926,72.45,-0.2421,-0.0238,0.2183,1357.3724,0.102249,28.633,-1464.889640068,-1472.291108723,-1479.995036716,-1368.89833332
CC1C2C3CC(C23)C1C,0.3014,87.21,-0.2474,0.0809,0.3283,1061.2292,0.208106,33.428,-2207.121717975,-2222.5120037091,-2235.552895747,-2051.3821417921
CCC(O)C1COC1C,2.2268,81.7,-0.2411,0.0636,0.3047,1482.1009,0.203913,38.231,-2103.6046957901,-2117.443779276,-2130.484671314,-1949.9760598831
C1C(CO1)OC2COC2,1.0593,71.88,-0.2521,0.0564,0.3085,1530.7498,0.158606,30.503,-1768.8493520871,-1780.248053072,-1790.91696109,-1641.293087621
CC(=O)N1CC12CCC2,3.063,81.23,-0.2404,0.0127,0.2532,1287.6658,0.169724,33.76,-1924.4791141951,-1936.470183676,-1947.732087699,-1789.9204767981
C(C(=O)NC(=O)CO)N,4.0034,67.8,-0.2519,-0.0354,0.2165,1713.2529,0.134255,34.726,-1613.886632046,-1622.549393791,-1632.032309799,-1500.080972297
CC1CN=C(O1)C1CC1,1.164,81.33,-0.2311,0.0289,0.26,1365.7073,0.171859,32.226,-1937.864508674,-1950.165567601,-1961.4274716241,-1803.356699506
CCC1OC(C=C1)=NC,3.4437,87.87,-0.2295,-0.0287,0.2008,1471.1668,0.170317,34.002,-1942.2871921061,-1954.2073530701,-1965.469257093,-1807.665803809
CCc1c(cc[nH]1)C#N,6.2464,82.44,-0.2245,-0.002,0.2224,1221.2673,0.137789,31.304,-1784.099703314,-1793.8480556291,-1803.330971637,-1669.1915102521
CN(CC1CC1O)C=O,4.2401,77.22,-0.237,0.0357,0.2727,1507.6967,0.169707,35.505,-1875.6833868461,-1887.20821714,-1898.469493654,-1741.785516426
CC1N2CC(C2)OC1=N,2.6187,76.19,-0.2264,0.0193,0.2457,1000.4635,0.16145,30.297,-1801.4503271641,-1813.6089415481,-1824.277222057,-1671.550944092
c1c[nH]c2c1CCN2,1.5286,71.09,-0.17,0.0552,0.2252,835.0856,0.134989,25.394,-1605.302936435,-1615.5106253381,-1624.40117285,-1497.196940933
CC1CC=CC1C1CC1,0.1268,90.8,-0.2343,0.0292,0.2634,1293.0801,0.206824,34.908,-2216.563845898,-2231.4025512211,-2244.44281575,-2061.959433496
CCC1OC2CC2C1C,1.4047,84.48,-0.2248,0.0811,0.3058,1231.9931,0.206144,35.642,-2160.7870809241,-2175.482086686,-2188.522351215,-2005.954255246
C1C=C(CO1)C(F)(F)F,1.5644,56.62,-0.2511,-0.016,0.2351,1148.0629,0.097447,27.928,-1403.992401654,-1411.4597587541,-1419.163686747,-1308.8476045471
CC(OC=O)C1CC1O,5.6371,73.31,-0.2605,0.0194,0.2799,1341.3497,0.15674,35.221,-1814.3964653431,-1825.119966644,-1835.788874662,-1686.7598797251
N=C1OC2C(NC12)C#N,1.075,68.15,-0.267,-0.015,0.252,1155.8425,0.102118,27.165,-1431.577069785,-1439.425952357,-1447.12988035,-1335.031045081
C1CC11C2C3CCC1N23,1.6705,81.35,-0.2223,0.0867,0.309,987.9393,0.173772,29.316,-1950.0262606031,-1963.3890647581,-1974.650968781,-1813.5788211161
CC(CC(C)=O)OC=O,5.2948,73.66,-0.259,-0.0253,0.2337,1429.9879,0.154808,36.157,-1844.1774149741,-1854.42714698,-1865.0960549981,-1717.6220273631
O=CC1=NCC2CCN12,3.1621,74.8,-0.2322,-0.0676,0.1646,1057.7569,0.137797,28.058,-1688.151067178,-1698.542616218,-1708.025532226,-1571.972168391
OCC1C2C3CC=C1C23,1.9263,81.2,-0.2159,-0.0367,0.1793,1093.4555,0.159657,30.657,-1843.6967430801,-1855.7568385511,-1866.425746569,-1714.648262212
C1CC(C1)COC(=O)N,2.5036,76.44,-0.2637,0.0594,0.3231,1712.8129,0.171085,34.377,-1898.782620645,-1910.563474611,-1921.825378634,-1764.947501125
CC1C2C(=O)NCC12C,3.9631,79.36,-0.2344,0.0325,0.2669,1108.6777,0.171637,33.857,-1954.5160874981,-1966.734942746,-1977.996846769,-1819.0375219071
CC1(O)C(CO)C1C#N,3.4852,73.28,-0.2664,0.0213,0.2877,1212.3409,0.145428,35.848,-1747.8052102631,-1757.6269811311,-1767.702265635,-1626.493287856
[NH3+]CCC1CC1C([O-])=O,3.1454,78.57,-0.256,-0.0065,0.2495,1369.6753,0.166532,40.299,-1876.9848405121,-1887.4247077451,-1898.6859842591,-1744.3319479481
CCC#CCOCC#C,1.3171,89.77,-0.2463,0.0175,0.2638,2501.6639,0.155073,37.161,-1864.089530562,-1874.0669236621,-1884.73583168,-1739.6256304481
C#CC(C#C)(C#N)O,4.7882,62.83,-0.2934,-0.035,0.2584,872.3975,0.067783,29.87,-1218.461835696,-1222.9491525551,-1228.874720042,-1145.27922608
C1C2OCC3=CCCC123,1.4041,81.55,-0.2128,0.0186,0.2314,1024.9797,0.161674,29.103,-1908.4738696411,-1920.875330008,-1931.544238026,-1778.924009082
Cc1cccc(c1)C=O,3.624,86.59,-0.2516,-0.0598,0.1918,1303.8478,0.136841,29.978,-1845.15883905,-1855.1287020421,-1864.61161805,-1730.553732835
CC#CCC1(C)CO1,1.643,76.49,-0.2438,0.0553,0.2991,1312.3578,0.150809,32.846,-1739.6162178131,-1749.6739320651,-1759.750471587,-1621.8955294131
OC1CC1(C#C)C#N,3.7737,65.85,-0.2683,-0.0026,0.2657,899.61,0.09314,29.189,-1372.323904951,-1378.84435097,-1385.955910467,-1285.506779783
CC#CC(C=O)C(C)C,2.8951,89.49,-0.2404,-0.0246,0.2157,1632.5632,0.178103,39.232,-2035.6793565761,-2047.1270032631,-2058.981275782,-1897.244596086
Cc1c(c(n[nH]1)CO)N,3.2022,76.16,-0.1888,0.0264,0.2151,1246.0061,0.148873,34.338,-1714.438046697,-1724.5045460751,-1734.579830579,-1592.545678465
CC1(OC1C(N)=O)C#N,4.608,67.26,-0.2695,-0.0244,0.2451,1212.7422,0.110822,32.613,-1529.8424691491,-1537.488038805,-1545.784335294,-1427.742989795
CCC(C)C(CO)C#C,1.5952,88.24,-0.2577,0.0453,0.3031,1591.2156,0.202823,41.122,-2144.7805813521,-2158.1703683941,-2171.210632923,-1991.6859556041
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CC12CC(C)(O1)C1OC21,2.9054,74.39,-0.2409,0.0804,0.3213,1001.6057,0.1579,31.986,-1832.5741460551,-1844.5037196541,-1855.1720001631,-1702.962789614
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OCC1(OCC1=O)C=O,2.2943,63.6,-0.2653,-0.0747,0.1906,1080.6496,0.109131,31.122,-1502.0588806651,-1509.812381869,-1518.109305867,-1400.253075523
CC12CC34CCN(C13)C24,1.392,83.06,-0.2145,0.0874,0.3019,1005.8004,0.172729,29.748,-1916.63838924,-1929.9635428551,-1941.225446878,-1780.0535252821
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COC(C=O)C(C)=O,2.5334,63.39,-0.2494,-0.0558,0.1936,1040.2135,0.125694,31.513,-1540.4021906011,-1548.7543353911,-1557.644255394,-1434.8137612071
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CC12CN3CC1OC2C3,1.5858,76.35,-0.2081,0.0781,0.2862,912.5679,0.174453,28.947,-1917.722097283,-1931.2355035981,-1942.497407621,-1780.6923294441
CC12NC3C1N(C=O)C23,2.6687,74.34,-0.2359,0.0155,0.2514,1051.7019,0.135484,29.463,-1633.057031996,-1643.333746889,-1652.816035388,-1516.827932489
CC(C#C)C1=NNC=N1,2.8749,75.26,-0.2558,0.0043,0.2601,1187.5561,0.125,30.734,-1624.21919524,-1633.131705567,-1642.02162557,-1516.057978946
CC1CC2(C)CCOC12,1.4282,84.53,-0.2372,0.0798,0.317,1139.3195,0.206674,34.911,-2169.459255304,-2184.3512988921,-2197.39219093,-2014.2059985961
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CC(=N)OC1=CON=N1,3.518,65.27,-0.2729,-0.056,0.2169,1238.6053,0.099226,28.45,-1385.869941734,-1393.2099145071,-1400.9138425,-1290.818015959
OC1CC2C1COC2=N,2.1784,71.87,-0.2613,0.0164,0.2777,1005.7635,0.14971,29.802,-1753.2588909821,-1764.4586716141,-1774.534583627,-1630.5256606901
CC1OC2(CCC2)C1O,0.5066,78.32,-0.2434,0.0571,0.3005,1191.8469,0.181563,34.806,-1973.6638971241,-1986.5930925601,-1998.447992588,-1832.1976406551
CC(C)(O)C1(CO)CO1,0.6988,73.46,-0.263,0.0711,0.3341,1203.8953,0.179721,38.451,-1924.3071767291,-1936.667221502,-1948.52212153,-1782.724831095
Cc1cc(no1)CC#N,3.5639,72.36,-0.2668,-0.0229,0.2439,1358.8979,0.112406,29.358,-1577.8964808601,-1585.9706391631,-1594.2675631611,-1476.2544555671
CC1CCC(O)C2CN12,2.0667,81.59,-0.2186,0.0685,0.2871,1148.5667,0.195713,34.444,-2040.9924752791,-2055.1522158641,-2067.599484388,-1891.9327324011
OC12CNC1C2OC=N,3.1969,70.85,-0.2277,0.0316,0.2593,1210.2496,0.135322,31.737,-1593.5038847081,-1603.198898758,-1612.681187257,-1477.856486044
CC(C)C(C=O)C#N,3.2453,69.58,-0.2759,-0.0527,0.2232,1070.7486,0.139524,32.115,-1669.2291607921,-1678.5188040281,-1688.002347545,-1557.156680901
OCC1=CC2CC1C2O,1.0119,77.52,-0.2138,0.0256,0.2393,1267.0469,0.159268,32.613,-1833.5681203111,-1845.1343661991,-1855.803274217,-1704.8603768301
CCC1(C)CC=CC1=O,3.2711,84.1,-0.232,-0.0435,0.1885,1145.5273,0.182092,35.122,-2068.3713204581,-2081.2164296881,-2093.071329716,-1927.1071218871
C1C2C3C=CCC1C23,0.408,75.3,-0.2217,0.0255,0.2472,752.1672,0.15752,25.233,-1806.1440944841,-1818.4432708841,-1828.519810406,-1684.788246447
COC(C)C1C2CC1C2,1.0093,87.04,-0.2473,0.0874,0.3347,1397.1841,0.205432,35.189,-2124.557848809,-2139.1304903161,-2152.171382354,-1970.4993692371
c1c([nH]c(=O)[nH]1)CO,4.3879,60.02,-0.1883,0.0452,0.2335,1035.1903,0.107823,27.952,-1394.213928907,-1401.653048102,-1409.356976095,-1301.132381392
OC1CC=C(C1)C#N,5.5139,69.85,-0.2626,-0.04,0.2226,1006.6968,0.119716,27.251,-1544.1848148531,-1552.892129737,-1561.189681244,-1443.780864817
CC1(O)CCC(C1)=NO,1.1093,78.15,-0.2394,0.0108,0.2502,1319.5406,0.169454,36.089,-1863.5768557091,-1875.5001542181,-1886.762058241,-1728.2219093911
CN1C2CCOC(=O)C12,4.2282,71.89,-0.2433,-0.007,0.2363,1004.6733,0.14903,30.14,-1752.49458502,-1763.5287032761,-1773.60398778,-1629.756962165
C(CO)C#CC#CC#N,6.06,100.89,-0.2662,-0.0737,0.1926,2631.3616,0.099819,31.945,-1528.3841382331,-1534.86191364,-1542.565841633,-1434.5684051881
CC(C#N)N1C2CC1C2,4.4085,80.85,-0.2379,0.0328,0.2708,1197.6066,0.159471,31.697,-1823.970997665,-1835.650195173,-1846.318475682,-1695.273294328
O=C1NCC11CCC=C1,3.5169,78.67,-0.2317,0.0132,0.2448,1099.1083,0.149375,30.065,-1823.448282668,-1834.448515438,-1844.523799942,-1701.244042463
CC(=NO)c1ccn[nH]1,2.2835,78.56,-0.2206,-0.0314,0.1891,1302.0894,0.125136,30.841,-1568.586129827,-1577.475422321,-1586.364714815,-1459.714573345
COC1CC2(CC12)C#C,1.0662,84.8,-0.2335,0.0377,0.2713,1382.2917,0.157472,34.033,-1868.724939545,-1879.9529580821,-1890.6218661,-1740.644077555
Cc1cc(=O)nc(o1)O,4.4355,67.07,-0.2471,-0.0351,0.212,1117.0857,0.101337,28.323,-1495.940667915,-1503.579962481,-1511.283890474,-1399.6036037081
CC1CC(C)(O1)C1CC1,1.4771,86.06,-0.2368,0.0855,0.3223,1380.4196,0.204378,36.974,-2152.855367164,-2167.225950773,-2180.266215302,-1998.702133733
CNc1cc(n[nH]1)C#C,4.2472,82.68,-0.2045,0.0036,0.2081,1391.0633,0.124873,32.228,-1616.242300832,-1624.994168855,-1633.884088858,-1507.363214242
CCOC1(C)COC1C,2.1195,82.31,-0.2427,0.0751,0.3178,1377.6443,0.202727,38.511,-2102.8203095401,-2116.585346964,-2129.626239002,-1949.292075073
C#CC1=CC(=O)OCC1,4.8982,79.67,-0.2601,-0.0726,0.1875,1221.1864,0.112706,29.454,-1621.6947265331,-1630.095189516,-1638.392113514,-1519.373108993
COCCC(OC)C#C,1.4745,82.98,-0.2505,0.0358,0.2863,1852.2145,0.178352,38.648,-1949.178495944,-1960.794315043,-1972.649215071,-1809.736583509
CC1(C=O)C(O)C1C#C,3.1296,77.68,-0.2515,-0.0306,0.2209,1205.1735,0.13177,35.358,-1712.864254125,-1721.805002357,-1731.287918365,-1598.574157428
Cc1cc(=O)cc([nH]1)O,5.9446,75.83,-0.2094,-0.0046,0.2048,1193.1495,0.125055,31.383,-1670.9623406501,-1680.0091379031,-1688.8990579061,-1561.678510755
CCCC(C)CC,0.0449,78.49,-0.2976,0.0854,0.383,1297.8598,0.216515,34.924,-2053.68635484,-2068.0004626391,-2081.042609695,-1904.491697527
CC1C(OC1=N)C#C,2.3874,69.61,-0.267,0.0085,0.2756,994.5171,0.117364,29.059,-1504.629785038,-1512.970634666,-1521.268186173,-1404.601712893
OC1CC2(CN2)CC=C1,0.5106,80.22,-0.2419,0.0121,0.254,1191.2187,0.172728,32.619,-1917.6285984421,-1930.276669846,-1941.53794636,-1781.787332649
OCC1CC2C3C1CN23,2.5429,76.92,-0.2228,0.0731,0.2959,1135.9266,0.173397,30.493,-1897.9699964901,-1910.9493926461,-1922.211296669,-1761.8551367731
CN1CC11C=CC2NC12,1.6702,82.51,-0.2119,0.0044,0.2164,1085.7987,0.160395,31.006,-1828.81850469,-1840.839694603,-1851.508602621,-1699.257976478
Cc1c([nH]c(=O)[nH]1)CO,4.34,73.06,-0.1925,0.0265,0.219,1269.7045,0.13646,33.251,-1678.6154404141,-1687.998582491,-1697.4814984991,-1563.224692931
OCC12CC3C1C=CC23,1.3441,79.61,-0.2176,0.0077,0.2253,1025.6514,0.160273,30.372,-1873.9294991911,-1886.0711708321,-1896.74007885,-1744.741083816
CC#CC1(C)CCCO1,1.5751,86.75,-0.2414,0.0527,0.2942,1378.5985,0.181288,36.066,-2032.8103854281,-2045.0819514321,-2056.93685146,-1893.3797681551
O=CC1OC11CC2CC12,3.2661,74.66,-0.2542,-0.0366,0.2176,1207.7592,0.134509,29.83,-1707.891872809,-1718.080108933,-1727.563024941,-1592.29153732
COc1cc(on1)C=O,4.104,69.45,-0.2671,-0.0814,0.1857,1370.9904,0.099946,28.192,-1444.4510444291,-1451.833060305,-1459.5369882981,-1348.611594859
CC12CN1CC1CC2O1,1.1185,77.44,-0.2159,0.0849,0.3009,960.9927,0.172995,30.407,-1903.746844344,-1916.9270433801,-1928.188319894,-1767.0584414011
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COC1CC11CCO1,1.454,68.62,-0.2146,0.0696,0.2842,1001.8216,0.152355,29.746,-1677.1840923851,-1688.0274479051,-1698.103987427,-1557.4999283241
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c1nc(c(o1)N2CC2)O,1.7604,69.98,-0.2077,0.0015,0.2092,1107.3842,0.113416,28.26,-1507.713364264,-1516.281999659,-1524.578923657,-1404.830753678
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CCOC1C2C3CN2C13,1.4929,80.58,-0.2326,0.0732,0.3057,1419.2171,0.170644,31.072,-1856.3291267591,-1868.935782569,-1880.197686592,-1721.159295596
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C1CC1C12C3CC1OC23,1.9281,78.75,-0.2268,0.0843,0.3111,1109.245,0.160329,29.329,-1859.6574344951,-1871.9459432421,-1882.61485126,-1730.5430651821
CC1C=C2CN3C1C23C,0.8578,86.51,-0.206,-0.033,0.173,1068.3546,0.170341,32.586,-1907.593474514,-1920.230250756,-1931.492154779,-1771.7823291531
Cn1cc(cc1O)CO,2.6945,76.2,-0.1827,0.0525,0.2352,1375.3979,0.147047,34.504,-1765.060452745,-1775.0158830301,-1785.091795043,-1643.842656688
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CC(C)(C=O)NCC#N,3.4725,77.19,-0.2566,-0.0373,0.2193,1529.9646,0.156078,36.806,-1820.547308561,-1830.805825693,-1841.474733711,-1693.704521828
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Cn1c(nc(=O)nn1)O,6.701,64.68,-0.249,-0.0762,0.1728,1046.7098,0.089138,27.649,-1293.996349044,-1300.657357079,-1307.768289067,-1204.354178358
c1c(c(on1)N)NC=O,5.1464,67.57,-0.2312,-0.018,0.2132,1175.8095,0.101856,28.8,-1409.67386814,-1417.002545751,-1424.705846235,-1313.772922688
CC(O)CC1=NNN=C1,1.8369,73.51,-0.2536,0.003,0.2566,1416.9864,0.148859,31.99,-1708.533187007,-1719.028902541,-1729.104814554,-1586.590618055
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CC(CO)C#CCO,1.1205,73.54,-0.2507,0.0345,0.2852,1635.1935,0.151211,34.605,-1687.1985085161,-1696.788728563,-1706.865268085,-1569.971669699
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CC12CC3C4C3C1C24,0.0576,73.44,-0.2155,0.0899,0.3054,761.4002,0.155747,26.203,-1790.734355971,-1802.869125013,-1812.945664535,-1669.485184464
c1c(c(c([nH]1)O)O)C=O,5.8409,68.17,-0.2056,-0.0272,0.1783,1189.942,0.10053,30.747,-1471.4552667351,-1478.652167456,-1486.356095449,-1375.3836388351
CC1CCC(C)C(O)C1,1.3925,88.24,-0.2575,0.0739,0.3314,1346.2185,0.229944,38.649,-2308.8641447081,-2324.9396702701,-2339.165926809,-2140.6885951631
OC1C2C3CN2CC13O,2.1796,70.41,-0.222,0.0508,0.2728,930.7801,0.14929,29.844,-1704.859121812,-1716.3412814941,-1726.417193507,-1581.2185135061
CC1(O)C2CC1OCO2,2.1849,69.86,-0.2369,0.0776,0.3144,962.7355,0.159798,31.819,-1796.1014404481,-1808.0291315201,-1818.698039538,-1666.2773584561
COC1C2OC1C2=O,3.1877,58.92,-0.2581,-0.0208,0.2373,938.5431,0.105044,26.031,-1355.8605788271,-1363.747739448,-1371.451667441,-1261.9588770491
CC(C)C1C(C)C1C=O,3.4357,87.6,-0.2408,-0.0161,0.2246,1421.5501,0.203272,38.944,-2169.503180934,-2183.2644533041,-2196.305345342,-2015.9260007651
CC#CCc1c[nH]nn1,4.3932,77.97,-0.2465,0.0008,0.2473,1594.6042,0.124569,30.484,-1615.3261376921,-1623.9675641311,-1632.856856625,-1508.1080674251
CC1(O)C(OC1=N)C=O,3.1433,67.39,-0.2672,-0.0641,0.2032,1031.2068,0.121524,32.351,-1574.2945792001,-1582.880157338,-1591.769449832,-1465.646415922
OC12CC3C4C1C2C34O,2.199,70.21,-0.2176,0.0714,0.289,959.9694,0.135999,30.054,-1699.1255720791,-1709.746789413,-1719.229705421,-1582.3681099941
CC1C=C2C3C4C2C1N34,0.9971,81.28,-0.2082,-0.047,0.1612,925.1065,0.148384,28.319,-1762.206541813,-1773.9422151311,-1784.018127144,-1638.8696478631
CC(C([O-])=O)C(C)(C)[NH3+],6.1774,77.82,-0.2427,0.0338,0.2765,1231.2107,0.192843,39.144,-2031.3602121291,-2044.4519323961,-2056.899828429,-1883.1526264731
NC(CC#N)C(F)(F)F,1.44,54.8,-0.2739,0.0172,0.2911,1256.0413,0.097154,31.498,-1364.24849163,-1371.0946148201,-1378.7979153041,-1269.141345063
Cc1cc(=O)cc(o1)F,3.9755,67.9,-0.239,-0.0358,0.2031,1142.9075,0.100021,28.259,-1516.0341336041,-1523.7010385661,-1531.4049665591,-1420.062279635
c1cc(n(c1)C(=O)N)O,4.0733,69.93,-0.1931,-0.0129,0.1802,1055.7504,0.114159,29.829,-1561.672235665,-1570.195062903,-1578.491986901,-1458.465202926
O=C1C=C(C#N)C2NC12,3.2834,72.85,-0.2616,-0.1048,0.1568,1104.5656,0.090608,26.308,-1443.253129748,-1450.385397042,-1457.49632903,-1353.440904123
C1COC(=O)CNC1=O,1.4462,65.88,-0.2536,-0.0043,0.2493,1142.4658,0.125721,29.388,-1611.6175595021,-1620.776680866,-1629.666600869,-1502.606696022
C1C2C3CCCOC2C13,1.2788,82.33,-0.2381,0.0897,0.3278,1038.1867,0.186514,29.335,-2008.5245321101,-2022.8260897291,-2034.680989757,-1865.3997693541
OCC12NC1C1CC21O,1.1141,71.2,-0.2077,0.0585,0.2661,1098.9865,0.146729,32.935,-1686.0570696451,-1696.781825964,-1706.857737977,-1563.424868302
CC1=NC2CC2C(=O)N1,1.9599,75.28,-0.2361,-0.0085,0.2276,1079.6976,0.13781,29.893,-1722.6188815301,-1732.8704960631,-1742.352784562,-1606.3188735061
CC1CC11CCCC1C,0.1551,92.44,-0.2517,0.0856,0.3373,1296.0665,0.229927,37.403,-2349.6779575771,-2365.9429908571,-2380.169874905,-2182.034535664
NC1=NCCC1(N)C#N,4.4891,73.98,-0.2369,0.0001,0.2371,1035.558,0.138035,32.903,-1658.686382083,-1668.365708408,-1677.848624416,-1542.508110805
C1CC23C=CC4C2N4C13,1.5483,79.61,-0.2269,0.0002,0.2271,884.501,0.150134,27.261,-1808.592007093,-1820.6508475461,-1830.726759559,-1684.8629200181
CC12CC3OC1C2O3,1.9677,62.02,-0.2363,0.0943,0.3305,731.0124,0.132393,24.569,-1580.698308545,-1591.1413133231,-1600.031860835,-1472.38084251
CC1=CC2OC2C=CC1,1.6684,82.71,-0.2252,0.0015,0.2268,1095.4925,0.160352,31.26,-1908.19839319,-1920.1737749461,-1930.842682964,-1778.983622437
OC12C3OC(C13)C2C=O,2.5595,64.77,-0.2357,-0.0316,0.2042,1003.2615,0.110883,28.559,-1511.5606219431,-1520.165025351,-1528.46132184,-1408.9371725741
CC1C2C3CC3C12C=O,3.4019,81.87,-0.2194,-0.0157,0.2037,1110.902,0.158602,32.075,-1874.7019627701,-1886.3811602781,-1897.050068296,-1746.016809613
OC1C2CN=CN2C1=N,1.1891,70.72,-0.243,-0.0105,0.2326,966.4178,0.126309,28.304,-1569.1270425851,-1578.6149786651,-1587.504898668,-1459.336812927
CC1(CO)C2C3OC1C23,2.9785,73.64,-0.2281,0.0701,0.2982,1042.1254,0.15827,32.245,-1813.029750741,-1824.7635415321,-1835.43244955,-1683.86392569
CN=C1OC2CC1(O)C2,1.7214,75.07,-0.2513,0.0278,0.2791,1079.8535,0.148124,31.043,-1744.470627437,-1755.414384397,-1765.489668901,-1621.869801544
CC1(C)CCCOC1=N,2.8905,82.92,-0.2542,0.0233,0.2774,1134.3392,0.195099,35.542,-2070.9610501011,-2084.7882109161,-2097.236106949,-1922.3054230191
CN=C1OCC(C)C1=O,3.8837,77.67,-0.2464,-0.0625,0.1839,1288.8887,0.146472,32.64,-1769.819481001,-1779.981361747,-1790.05727376,-1648.595409854
CC12C3C4N1CC2C34O,1.0077,74.38,-0.2095,0.0703,0.2798,944.6259,0.147575,30.21,-1740.952184474,-1752.338335279,-1762.414247292,-1617.6215656141
OCCC12CCC1CC2,1.2691,85.21,-0.2581,0.078,0.3362,1442.1426,0.206029,35.492,-2145.678546731,-2160.1972224641,-2173.238114502,-1991.739921378
CC1OC2CC3OC2C13,1.305,72.88,-0.2324,0.0808,0.3132,942.6151,0.161803,28.346,-1849.3047910131,-1861.925252021,-1872.594160039,-1719.1826422461
CC1(C)CC(=O)C1CO,3.5208,78.78,-0.2467,-0.0266,0.2201,1258.5696,0.180256,36.935,-1995.2050260761,-2007.7225756081,-2019.577475636,-1853.9289048341
c1c(c(n[nH]1)CCO)O,2.0673,71.06,-0.1964,0.0319,0.2282,1186.7758,0.137746,31.555,-1649.214133728,-1659.091125388,-1668.574041396,-1533.271178325
NC1=COC([O-])=C1C[NH3+],6.5877,76.36,-0.1913,-0.0567,0.1345,1478.8324,0.132596,37.536,-1656.1179877461,-1664.367848569,-1673.850764577,-1543.041493455
CCC(O)(CO)C#CC,2.8444,83.7,-0.2464,0.0334,0.2798,1540.3805,0.178566,40.643,-1972.8493904421,-1984.197263198,-1996.052163226,-1834.352506561
CNC(CO)C(F)(F)F,1.6307,57.59,-0.2333,0.0684,0.3017,1187.9157,0.131677,34.207,-1533.4958265471,-1542.563331597,-1552.046247605,-1418.851814774
OC12CCCC1OC2=N,1.8251,72.27,-0.2684,0.0156,0.284,1004.2605,0.148747,30.87,-1761.5118893501,-1772.475726598,-1782.551011102,-1638.7761490221
O=C1OC2C3OC2C3O1,3.3477,57.2,-0.2749,0.0185,0.2935,908.294,0.090343,23.446,-1364.2629243371,-1372.09862922,-1379.209561208,-1273.4617445281
Cc1cc(oc1)CC=O,2.6985,77.85,-0.2188,-0.0265,0.1924,1493.7823,0.134462,31.373,-1765.2217225581,-1774.73350398,-1784.215792479,-1651.175726862
CC1CC2OC3C2C13,1.6928,69.34,-0.2217,0.0867,0.3085,769.1526,0.155761,26.346,-1743.707576493,-1755.680448213,-1765.756987735,-1622.5192733591
CN1C=C(N)C(=N)N=N1,5.3446,82.9,-0.1935,-0.0331,0.1604,1138.6187,0.125703,31.13,-1518.236690194,-1527.293527591,-1536.183447594,-1408.236245021
c1cc([nH]c1)OCCO,1.3045,75.33,-0.1864,0.0562,0.2427,1541.1649,0.148317,32.488,-1761.4974566431,-1771.943598966,-1782.019510979,-1640.080112724
O=CC1CC2OC12,3.1831,54.12,-0.2437,-0.0274,0.2163,704.1266,0.100985,22.135,-1286.9914660771,-1294.684726417,-1301.796913423,-1201.556743236
CC(C#N)N1C=CC=C1,3.3881,78.94,-0.2176,0.0144,0.232,1198.9539,0.137002,30.897,-1767.924403821,-1777.768765013,-1787.251681021,-1652.964755021
CC(C)OCCC1CO1,1.2321,84.03,-0.2492,0.0869,0.3361,2087.2541,0.202773,38.223,-2097.8247103911,-2111.4479307811,-2124.488822819,-1945.41595198
COC1(CC1)C(=O)N,2.8396,64.91,-0.238,0.0284,0.2663,915.7846,0.141196,31.498,-1608.1844577631,-1617.9692056001,-1627.452121608,-1494.693180023
CC12C3CC1C(C)(C)N23,1.5518,85.73,-0.2283,0.0904,0.3187,1077.7564,0.193436,35.275,-2072.718075301,-2086.7178010911,-2099.165697124,-1923.8057970381
CCc1ccccn1,1.6998,77.36,-0.2474,-0.0198,0.2276,998.7002,0.144706,26.952,-1746.466733566,-1757.059712995,-1766.543256512,-1633.090289973
C1OCC23OC(C=C2)C13,1.5242,71.11,-0.2437,-0.0118,0.232,880.3893,0.137776,26.906,-1679.3703337411,-1690.438964992,-1699.9212534911,-1562.407676213
c1c2c([nH]n1)COCC2,1.6117,73.71,-0.2294,0.0217,0.2511,1056.32,0.140569,27.195,-1704.4524959801,-1715.228708037,-1724.711624045,-1587.599025018
CCC(O)C=O,2.216,50.71,-0.2736,-0.0372,0.2365,676.7821,0.117766,24.411,-1294.9018445311,-1302.931449695,-1310.637260215,-1205.429728784
CNC(=NC1CC1)C#N,2.9065,85.96,-0.2256,-0.037,0.1886,1422.7086,0.146773,34.404,-1752.453796935,-1762.350868883,-1772.426780896,-1631.293731706
O=CC1CCC=CCC1,2.6568,84.6,-0.2407,-0.0207,0.22,1359.6635,0.183508,33.22,-2053.275336445,-2066.3683117301,-2078.223211758,-1912.2200983711
Cc1ncc(n1C=O)N,1.0853,75.37,-0.1946,-0.0426,0.152,1104.8859,0.125224,31.178,-1616.532837499,-1625.504333672,-1634.394253675,-1506.9296055231
OC1C2COCOC12,2.521,59.44,-0.2351,0.0745,0.3096,763.64,0.131997,26.242,-1516.7350611571,-1526.6741762081,-1535.56472372,-1408.829868535
C1COCCC1CC#N,3.2305,79.34,-0.2589,0.0317,0.2906,1427.4447,0.173071,32.037,-1945.764219475,-1958.2347058321,-1969.495982346,-1810.50151698
CC(C)C1NC1(C)CO,1.6776,86.13,-0.2417,0.0618,0.3035,1565.8981,0.214917,41.097,-2165.815310541,-2180.0867477281,-2193.720635771,-2005.765375037
C#CC#CC#C,0.0151,72.39,-0.2465,-0.0565,0.19,802.1485,0.046718,21.875,-962.766978412,-965.973549402,-970.121383892,-910.009159237
C1OC2C3C4OC(C34)C12,2.7603,69.28,-0.2287,0.0706,0.2992,841.2693,0.138704,25.245,-1695.300904724,-1706.6650927141,-1716.148008722,-1578.0715558711
CC1CNC=CC1=O,5.0692,72.15,-0.2157,-0.0257,0.19,914.0554,0.144071,28.498,-1678.428442732,-1688.845092132,-1698.328635649,-1564.470925805
C1CCN(CC1)C(=O)N,3.5406,80.21,-0.2265,0.0598,0.2863,1277.5198,0.186039,33.524,-1977.755883313,-1990.956790146,-2002.811690174,-1836.043643316
CC1(CC1C1CO1)C=O,3.5506,77.84,-0.2486,-0.0168,0.2318,1334.6901,0.157153,33.505,-1848.9251480681,-1860.0747279801,-1870.743635998,-1720.809145574
CC1CCC(=O)OC1=N,3.2921,74.25,-0.2725,-0.0157,0.2568,1191.3454,0.148224,31.468,-1790.5253954741,-1801.247014248,-1811.3229262611,-1668.4152816191
CCC(C)C1C2CCC12,0.2479,92.36,-0.246,0.0843,0.3303,1457.5401,0.228982,37.737,-2327.677492037,-2343.7059544241,-2357.932838472,-2160.5216446171
CCC1=CC2NC2CC1,1.2033,88.78,-0.2167,0.0204,0.2371,1327.236,0.19649,33.713,-2102.723673154,-2116.8871787931,-2129.335074826,-1954.216765705
N=C1OCC(CC#C)=C1,3.4035,80.62,-0.2446,-0.0308,0.2137,1376.0914,0.12395,30.732,-1670.105790865,-1679.109289997,-1687.99921,-1561.723691403
OC1C2OC2C2CC1O2,1.4757,65.85,-0.245,0.0544,0.2994,900.5238,0.137586,28.012,-1656.5208485241,-1667.294550545,-1676.777466553,-1539.605254171
OC12CC1(CC#C)CC2,1.4226,81.6,-0.2433,0.0565,0.2998,1283.648,0.157273,34.855,-1872.3312337681,-1883.492108842,-1894.16101686,-1744.4072490281
OCCC1=CCC2OC12,2.8733,77.39,-0.2374,0.0054,0.2429,1476.032,0.159049,32.153,-1850.3408083721,-1861.782179969,-1872.451087987,-1722.246768693
NC(=O)C1CC1(N)C#N,4.04,71.45,-0.2466,-0.0089,0.2376,1218.8126,0.124352,33.607,-1595.9844277851,-1604.478389609,-1613.368309612,-1487.1134988121
CC1(CC2CC2)CC1O,1.1985,85.9,-0.2491,0.0797,0.3288,1542.0002,0.204364,38.031,-2145.2675283361,-2159.4360540471,-2172.476946085,-1991.2805847901
CC1C2C3OC1C23C#C,1.3442,80.86,-0.2297,0.0265,0.2562,1123.1674,0.13474,30.874,-1726.834486992,-1737.018330553,-1746.501246561,-1611.1086497031
CC(CO)(C#C)C#C,1.9341,72.27,-0.2576,0.035,0.2925,950.601,0.125861,34.63,-1586.433113296,-1594.627125818,-1603.51767333,-1480.808915889
CCC1CC2(CC12)C#N,4.5707,85.36,-0.2666,0.0212,0.2878,1442.8062,0.171371,33.462,-1976.2053085741,-1988.4147511871,-1999.67665521,-1841.3467218751
CC1(O)C2(O)CC1(O)C2,1.1796,71.22,-0.2465,0.0599,0.3064,1032.7886,0.15662,36.453,-1778.1490354671,-1789.180016178,-1799.848924196,-1649.126909977
CCC1C(C#C)N1CC,1.1102,89.36,-0.2208,0.0354,0.2561,1393.8293,0.191484,38.674,-2067.2487068571,-2080.1653521131,-2092.613248146,-1920.4015607131
CN(C=N)c1ncno1,1.4234,72.41,-0.2422,-0.0221,0.2201,1198.267,0.114044,28.379,-1469.907829541,-1478.158945382,-1486.45586938,-1367.115580251
CN=C1OC2CNC12,2.9792,67.87,-0.234,0.0214,0.2554,951.5917,0.131212,26.807,-1510.202692467,-1519.789774969,-1528.680322481,-1402.92814639
c1cnn(n1)CC#N,3.4886,60.16,-0.2836,-0.0277,0.2559,906.015,0.086345,22.559,-1245.920374518,-1252.469058442,-1258.987621934,-1165.019404202
O=C1COC(O1)C1CN1,2.1049,64.5,-0.2613,-0.0076,0.2537,1089.3323,0.12502,28.141,-1576.1582809301,-1585.429726405,-1594.319018899,-1467.704017933
OCC(O)CNC=O,3.4243,62.7,-0.2543,0.0271,0.2814,1392.5381,0.141305,31.791,-1559.088153603,-1568.492003477,-1577.9755469941,-1446.70944932
CCCC12CC1(O)CC2,1.0674,86.85,-0.2375,0.0819,0.3194,1527.9671,0.204659,37.417,-2150.4965608331,-2164.7334850251,-2177.774377063,-1996.4380812611
OC12CCCC1C=CC2,1.3311,81.94,-0.237,0.0291,0.2661,1031.5879,0.184765,32.228,-2057.1395368671,-2070.844960936,-2082.699233455,-1914.7633923481
CC(=O)C1COC1C#C,3.1194,74.0,-0.2527,-0.0234,0.2293,1129.9506,0.13285,33.055,-1710.251934158,-1719.490749165,-1728.973037664,-1596.203428426
CC(CCO)(C#C)C#C,1.584,83.38,-0.2609,0.0317,0.2926,1386.1019,0.154596,39.429,-1863.154542152,-1873.236729255,-1883.905637273,-1736.3293256711
C1C=Cn2c1nc(n2)N,2.026,74.94,-0.1982,-0.018,0.1802,1063.7333,0.11626,27.118,-1538.79011998,-1547.816836945,-1556.113133434,-1434.769208068
C1CC2COC3C1C3C2,1.3248,79.9,-0.2249,0.0746,0.2995,928.5318,0.187763,28.93,-2042.1175989161,-2056.4850449801,-2068.339945008,-1898.8867871391
CC(C)C(OC=N)C#C,3.1501,84.14,-0.2652,0.0168,0.282,1458.727,0.16714,38.123,-1905.4542963331,-1916.4871595711,-1927.749063594,-1772.092318599
CC12C(O)C1CC1CN21,2.4944,78.11,-0.2204,0.0655,0.2859,1008.4458,0.171607,32.803,-1897.0475582601,-1909.701904754,-1920.963808777,-1760.8856353681
CCC(C)OC=NC,2.8373,80.42,-0.2435,0.0303,0.2738,1466.0799,0.18577,35.703,-1907.211321533,-1919.460297213,-1931.31582475,-1769.107885795
O=C1NC2C1COC2=O,2.8118,61.48,-0.2641,-0.0141,0.25,979.9267,0.102851,26.04,-1484.6693512571,-1492.7071140381,-1500.411042031,-1388.080028432
CC1C=CC23CC(C2)C13,0.2683,88.26,-0.2343,0.0143,0.2486,1036.1579,0.185117,30.803,-2045.684360072,-2059.7631519961,-2071.618052024,-1902.9354752071
COCC(=O)CNC=O,3.033,70.58,-0.2514,-0.0373,0.2141,1589.0491,0.144816,34.402,-1715.2801637751,-1724.854696097,-1734.9306081101,-1595.296050412
CN1C(COC1=N)C=O,1.024,71.52,-0.2364,-0.0474,0.189,1200.6581,0.135663,31.118,-1653.6863903711,-1663.235194824,-1672.718110832,-1538.481385552
CCCC(C)(C)C#C,0.6978,84.39,-0.2565,0.0625,0.319,1285.0812,0.197133,38.272,-2053.275963954,-2066.3463489151,-2078.794872457,-1908.4211588851
CC#CC1CC(O)C1=O,2.1996,79.4,-0.2372,-0.0303,0.2069,1569.7007,0.132882,34.147,-1722.2706140351,-1731.1046857371,-1740.587601745,-1609.305816346
CC1C(C)C1(C)C#C,1.0401,82.57,-0.2319,0.0583,0.2902,1059.3836,0.174149,35.951,-1917.847599083,-1929.5236590461,-1940.786190578,-1785.724951624
C1CC(C1)(CC#N)C=O,4.8992,76.2,-0.2635,-0.0403,0.2231,1195.2661,0.146318,32.503,-1810.028375194,-1820.28438229,-1830.360294303,-1689.0659753
CC#Cc1n[nH]nn1,2.1771,68.3,-0.253,-0.0339,0.2191,1175.1097,0.084757,24.197,-1218.28989823,-1224.398070836,-1230.916634328,-1138.584960068
OC(CC=O)C1CC1O,2.4875,72.61,-0.236,-0.0296,0.2064,1502.2043,0.156755,35.071,-1799.6863993651,-1810.542932574,-1821.211840592,-1672.113819665
CN1CC11CCC1O,2.7418,72.05,-0.2385,0.0805,0.319,925.5198,0.165235,30.845,-1748.811734699,-1760.6741648351,-1771.343700362,-1621.807678153
CC1CC(CO)C=C1C,1.9077,88.81,-0.2295,0.0242,0.2537,1513.4641,0.205151,37.764,-2177.0483491501,-2191.1497313981,-2204.189995927,-2023.0839959281
NC1(C[NH2+]C1)C([O-])=O,5.1344,60.52,-0.2436,0.0161,0.2597,840.7866,0.132183,28.278,-1491.892607356,-1501.4552170071,-1510.345764519,-1384.030712855
COC(=O)CC(C)C#C,1.6668,78.73,-0.2606,0.01,0.2706,1637.0722,0.155699,36.934,-1865.8208278931,-1876.053617156,-1886.722525174,-1739.363959195
C1C(=O)CN1CC(=O)N,2.1558,70.3,-0.2421,-0.0353,0.2068,1463.6828,0.134588,32.456,-1650.967393874,-1660.4471723371,-1669.930088345,-1535.983272223
COC1C2CC(C2)C1=O,2.2834,75.89,-0.2196,-0.0129,0.2066,1085.7916,0.160174,30.668,-1857.4373076531,-1869.3009928071,-1879.969900825,-1728.3969844021
COC1CCCNC1=O,3.5407,76.7,-0.227,0.0232,0.2502,1252.0216,0.172483,33.054,-1898.5592274411,-1910.737922113,-1921.999826136,-1763.3737085531
CC1OC2COCCC12,2.3562,77.36,-0.2341,0.0773,0.3114,1061.4687,0.184827,31.423,-1980.9561792131,-1994.5919497831,-2006.446222302,-1838.654080756
CC12OC=NC1C1NC21,3.1196,70.65,-0.2361,0.0291,0.2651,885.1706,0.137511,28.242,-1667.7720848941,-1678.4874285781,-1687.970344586,-1550.719693579
OC12CCC1NC2=O,3.1382,61.41,-0.2416,0.0149,0.2564,794.6251,0.119273,27.101,-1476.6629639261,-1485.503310718,-1493.800862225,-1375.630249872
c1cc([nH]c1)C(=O)CO,2.9151,76.22,-0.2241,-0.0363,0.1878,1329.9797,0.124964,30.402,-1656.7837747951,-1665.720757973,-1674.610050467,-1548.231620394
CN(C=O)C(=O)COC,4.5921,72.14,-0.2581,-0.0302,0.2279,1608.4641,0.144692,34.537,-1719.4022703961,-1728.951702358,-1739.0276143711,-1598.835201172
COC1(CO)COC1C,2.341,74.8,-0.2412,0.0609,0.3022,1211.5396,0.179615,37.235,-1912.6405294011,-1924.759610718,-1936.6145107461,-1771.739031032
OC1CC2CC1N=CO2,3.383,70.36,-0.2427,0.0243,0.2671,924.2698,0.150862,28.684,-1760.4363389241,-1771.965561781,-1782.041473794,-1637.0228888761
CC1CCC(C#C)C1C,0.8046,91.18,-0.2538,0.054,0.3079,1337.9823,0.205505,37.754,-2209.977511434,-2224.2784415441,-2237.319333582,-2055.6768133881
c1nc2c(o1)OCC2,1.7415,58.73,-0.2038,0.0127,0.2165,762.2774,0.098228,21.954,-1355.7884152921,-1363.573291946,-1370.684851443,-1267.967903233
CC(O)C1COCC=C1,1.7052,80.6,-0.243,0.0087,0.2517,1296.9554,0.182769,34.738,-1988.3450976881,-2001.30190352,-2013.156803548,-1846.622817547
N#CC12CC1C1NC21,4.4533,66.41,-0.2342,0.0129,0.2471,825.0042,0.108358,24.814,-1418.736980627,-1427.2365900321,-1434.941145534,-1323.986886681
CC(CC#N)C(O)C=O,3.0542,73.2,-0.2888,-0.0541,0.2347,1489.8217,0.144997,34.928,-1767.769409098,-1777.554156935,-1787.6300689481,-1646.8220694201
O=C1OCC(O1)C1CC1,5.494,68.93,-0.2855,0.0437,0.3292,1317.5942,0.137052,28.807,-1710.3184501121,-1720.4891159841,-1729.9720319921,-1594.899464724
CC1(CCO)CCO1,2.2258,70.63,-0.2434,0.0745,0.318,1161.5826,0.175765,33.101,-1825.643936659,-1837.67893177,-1848.941463302,-1693.336801554
OC1C2CC2OC1=O,3.1042,56.39,-0.27,-0.0065,0.2635,772.3636,0.107996,25.027,-1422.1104690111,-1430.4400234771,-1438.144578979,-1327.5392151301
CCc1cnc(o1)CO,3.3315,75.58,-0.2354,0.0016,0.2371,1467.5067,0.147378,32.398,-1775.017138048,-1785.2198068791,-1795.295718892,-1653.896605886
CCC1=CC2OC1C2C,1.8414,84.34,-0.224,0.0099,0.2339,1313.9964,0.182232,33.741,-2015.184912636,-2028.3676217081,-2040.221894227,-1873.552993791
C1CC=C(COC1)C=O,4.2028,80.94,-0.2442,-0.0554,0.1887,1289.2553,0.160123,31.243,-1873.1946861521,-1884.8368606291,-1895.505768647,-1744.7555165231
N#CC1OC2C3OC2C13,3.0594,64.63,-0.2592,-0.0009,0.2583,982.0223,0.10176,25.1,-1456.521807553,-1464.924780572,-1472.628708565,-1359.646968133
CC1=CC(=N)N(C1)C=O,6.6839,80.89,-0.239,-0.0369,0.2022,1265.2507,0.136115,31.076,-1720.384321981,-1730.115731553,-1739.598020052,-1604.8956830941
N=C1OC(=O)C=C1C#C,2.866,75.67,-0.2802,-0.1068,0.1735,1125.3881,0.077221,27.298,-1390.458287542,-1396.511239356,-1403.029175339,-1307.537365755
CC1C2N1C1C(C)C21O,2.7092,79.54,-0.2161,0.0657,0.2818,1180.8259,0.169196,35.017,-1865.205241564,-1877.3105176831,-1888.572421706,-1729.7047131581
CC(O)C1=CN=CN=C1,2.6617,75.64,-0.249,-0.0399,0.2091,1218.738,0.137585,30.211,-1720.233719821,-1730.2268006461,-1739.709716654,-1604.8329321941
CC12CC3CCC(C1)C23,0.1541,87.93,-0.2576,0.0793,0.3369,1085.6293,0.208515,32.374,-2215.217211584,-2230.7637470591,-2243.804639097,-2059.5341112111
COCC(=O)C#N,4.0629,53.34,-0.2881,-0.0882,0.1998,938.5369,0.087438,24.938,-1198.067793196,-1203.88229159,-1210.401482591,-1120.397866721
CC1=CON=C(N)C1=N,1.1294,77.33,-0.2221,-0.0421,0.1801,1102.1413,0.125417,31.033,-1570.6531444731,-1579.806618256,-1588.696538259,-1460.8572672341
CCC1C(O)C(O)C1=O,1.5904,71.87,-0.2518,-0.0327,0.2191,1240.6668,0.157217,35.137,-1812.7931798481,-1823.6440654761,-1834.3123459851,-1684.7091803131
c1c[nH]c2c1[nH]c(n2)O,0.3599,69.96,-0.1717,0.0423,0.214,1047.4656,0.104622,27.595,-1485.965157342,-1494.0242554291,-1501.727555913,-1388.674279455
CC12CC(C)(C1)CCC2,0.1322,92.16,-0.2702,0.077,0.3472,1194.8427,0.230679,36.649,-2353.699662758,-2370.3838720501,-2384.610756098,-2184.90476183
OC12CCOC1COC2,2.2349,69.58,-0.2376,0.0619,0.2995,977.4532,0.16101,30.486,-1813.2964420661,-1825.294414146,-1835.963322164,-1683.803057317
c1nc(on1)C#N,2.5558,47.78,-0.3231,-0.097,0.2261,622.6547,0.044962,17.126,-899.844768455,-903.789917538,-907.937124519,-846.280600215
NC(N)=[NH+][C-](C#C)C#N,8.9769,90.02,-0.1519,-0.0111,0.1407,1305.2119,0.111248,35.786,-1487.976323687,-1495.1029434,-1503.399867398,-1386.376341497
c1coc(c1CO)C=O,4.4031,73.29,-0.2424,-0.0574,0.185,1238.7443,0.112089,29.402,-1579.1784817471,-1587.2971931891,-1595.5941171871,-1477.387736821
OC1CCC(=O)C2NC12,2.4109,71.28,-0.2423,-0.0227,0.2196,1058.4861,0.149783,30.307,-1753.1453118531,-1764.3193646161,-1774.395276629,-1630.284697234
CC(CO)C([NH3+])C([O-])=O,3.7933,70.79,-0.2529,0.0142,0.267,1431.9909,0.169906,37.245,-1843.1903433171,-1854.5037030781,-1865.764979592,-1708.8588641781
C1CNC(=O)OC1,5.2582,53.93,-0.2506,0.0572,0.3078,673.8036,0.116324,22.564,-1357.215998267,-1365.768318428,-1373.473501439,-1264.741879464
COC(=O)CCC1CN1,1.2257,76.57,-0.2435,0.014,0.2575,1922.592,0.169795,34.708,-1879.3844349281,-1890.835846669,-1902.097750692,-1746.152351557
OCC12OC1C1C(O)C21,3.1413,67.63,-0.2335,0.0421,0.2756,1112.5848,0.134398,31.457,-1624.8266239521,-1634.826607376,-1644.309523384,-1508.999130205
CC(C)C(=O)CC1CN1,2.5579,82.82,-0.2387,-0.0188,0.2198,1458.6768,0.192774,37.193,-2047.953432616,-2061.003737289,-2073.451633322,-1901.262536213
CCC1OC1(C=O)C=O,2.8426,71.89,-0.2564,-0.0608,0.1956,1313.2021,0.131811,33.319,-1683.6254722701,-1692.7256077881,-1702.2085237961,-1569.131435148
NC1=NNC(O)=NC1=N,2.0604,69.86,-0.2077,-0.0168,0.1909,1073.0877,0.103822,29.719,-1377.583685389,-1385.212312302,-1392.916240295,-1280.243234291
N=COC(=O)CNC=O,3.8042,67.04,-0.2601,-0.0405,0.2197,1752.8725,0.110806,31.222,-1496.5995523651,-1503.979685714,-1512.276609712,-1396.292238715
[NH3+]CC1=C([O-])NC(=O)O1,1.2176,67.68,-0.2687,-0.0637,0.205,1432.7796,0.109334,34.743,-1509.0926290461,-1515.908004295,-1524.2049282931,-1408.6391057991
OCC12CC1(O)C1CN21,2.2249,71.83,-0.2404,0.0657,0.3061,1078.5128,0.14693,32.501,-1699.7166855571,-1710.3868485931,-1720.462760606,-1577.3794134441
CCC12CC(O)(C1)CC2,1.3441,85.12,-0.2483,0.0779,0.3262,1273.6163,0.206463,35.888,-2165.8366458471,-2180.6734686431,-2193.714360681,-2010.612254553
COc1nc(c(o1)N)N,1.049,69.47,-0.1831,0.0406,0.2237,1264.4078,0.125228,32.439,-1541.718704483,-1550.3720535931,-1559.261973596,-1432.310000297
OC12CC3(O)CC1(O)C23,2.0769,67.74,-0.2233,0.0565,0.2798,1015.315,0.13401,33.048,-1644.5636645291,-1654.5140747421,-1663.9963632411,-1528.180825317
Cc1cc(c(o1)OC)N,0.1989,77.77,-0.1767,0.0349,0.2116,1280.1652,0.146651,34.296,-1761.542637291,-1771.525677972,-1781.601589985,-1640.1271758991
CC(=O)n1cc[nH]c1=O,6.1652,69.17,-0.214,-0.0202,0.1938,1089.4003,0.112677,30.031,-1564.5863874611,-1572.779144965,-1581.076068963,-1462.02066892
CC1CC2(O)CC2(O)C1,2.2268,77.47,-0.2309,0.0661,0.2971,1149.2291,0.181783,36.133,-1985.2721861151,-1998.227736929,-2010.082636957,-1843.090569386
COc1ccc(o1)C=O,3.4003,76.37,-0.2181,-0.0454,0.1727,1242.4568,0.111954,29.067,-1582.7609306281,-1590.9373728981,-1599.234296896,-1480.7423999351
O=CN1CC1C#N,3.6354,53.08,-0.2798,-0.0285,0.2512,707.8148,0.078152,21.987,-1136.174697999,-1141.885029899,-1147.811224895,-1063.990455202
CN1C2C3NC3(C#C)C12,0.82,78.74,-0.2335,0.0251,0.2586,1029.1732,0.135398,31.151,-1663.114713096,-1673.228275649,-1682.711191657,-1547.070101235
COC(C)(CC#C)C#C,1.0592,83.47,-0.2561,0.0314,0.2875,1246.7606,0.153885,39.062,-1863.313929438,-1873.494007945,-1884.162288454,-1736.227669213
O=C1OCC2CCC1C2,4.5519,73.92,-0.2548,0.0188,0.2736,981.9371,0.163172,28.498,-1899.888291503,-1912.244571222,-1922.91347924,-1770.368551376
CCC1C=CC2C(C)C12,0.221,90.6,-0.2217,0.0204,0.2421,1265.0464,0.20673,35.367,-2217.038242702,-2231.8323948861,-2244.872659415,-2062.2505976721
CC1CC2(C)CCC1O2,1.3215,83.79,-0.2467,0.0777,0.3244,1120.6384,0.207783,34.26,-2184.6286578701,-2199.7811176931,-2212.822009731,-2029.0145834871
O=C1OC2CCC2C1=O,5.4643,65.53,-0.2515,-0.0819,0.1696,1000.7445,0.113322,26.934,-1584.5537238411,-1593.309984427,-1601.606280916,-1482.4027887491
N=C1OCC2CC2O1,4.4928,62.31,-0.2426,0.0454,0.2881,792.6125,0.120721,24.888,-1470.840935424,-1480.125558588,-1488.423110095,-1369.528979865
C1CC1C(=O)CCC=O,3.8481,79.48,-0.2504,-0.0216,0.2287,1861.3089,0.156649,33.773,-1874.6768624101,-1885.4518194491,-1896.120099958,-1748.154105267
CC(O)C(=O)CC(C)=O,2.7954,73.9,-0.2599,-0.0527,0.2072,1417.2634,0.154955,36.814,-1837.0978584361,-1847.362023149,-1858.030931167,-1710.683032841
O=C1OC23CCC2C1C3,4.4693,72.9,-0.2489,0.0122,0.2611,927.6424,0.137768,27.214,-1705.543734131,-1716.59479513,-1726.077711138,-1588.577939058
CCC1(CCCO1)C=O,2.2997,78.31,-0.2376,-0.0262,0.2113,1203.2363,0.181342,34.782,-2002.199868899,-2014.8567254291,-2026.710997948,-1861.4194797671
C#CC(=O)C(=O)CO,1.0243,59.04,-0.2552,-0.1054,0.1498,1059.5686,0.079477,29.037,-1265.481712575,-1270.723295252,-1277.241858744,-1186.253681253
N#CCC1C2COC12,4.843,64.99,-0.2565,0.0368,0.2933,1005.7955,0.119507,25.799,-1503.061640047,-1511.9829355,-1520.280487007,-1402.690320479
CC1C2CC3C2(C)C13O,0.9259,82.57,-0.2283,0.078,0.3064,1061.0682,0.181754,34.84,-2011.199602977,-2024.3051284421,-2036.159400961,-1869.1033274721
CC12C3OC1C(=O)C23,3.9378,61.32,-0.228,-0.0038,0.2242,770.1306,0.106485,25.042,-1428.1289078301,-1436.454697242,-1444.159252744,-1333.718296253
CC12OCC1C2CC#N,3.9037,76.41,-0.2498,0.0403,0.2902,1256.4891,0.14706,31.918,-1787.369652713,-1797.952591998,-1808.027876502,-1665.693147577
CC1=CCc2c1c[nH]n2,1.9682,81.88,-0.2028,0.0047,0.2075,1087.9219,0.13886,28.954,-1763.430184363,-1773.9296649511,-1783.412580959,-1646.9588663821
CC12CC3OCC13CO2,1.0414,74.7,-0.2436,0.0655,0.3091,978.0493,0.159026,30.641,-1825.1871101071,-1837.188847241,-1847.857755259,-1695.7464361141
CCC12COC(CO1)C2,1.3481,77.23,-0.2389,0.0821,0.3211,1100.2535,0.184054,32.02,-1993.0758880391,-2006.687185758,-2018.542085786,-1850.53659118
COCc1ccoc1N,1.6526,76.34,-0.178,0.039,0.2169,1340.9742,0.147712,32.907,-1758.3680692601,-1768.708790071,-1778.784074575,-1636.6570511291
CC12COC3CC1N2C3,0.7839,77.44,-0.2201,0.0862,0.3064,956.0932,0.17376,29.91,-1924.675524512,-1937.871411273,-1949.133315296,-1788.044224888
CN1CC1(C)CN1CC1,0.579,87.05,-0.2213,0.0912,0.3125,1362.3461,0.204353,37.286,-2076.687697235,-2090.8581054731,-2103.898997511,-1922.306678037
CCC1C2CC1(CO)C2,1.4608,86.8,-0.2629,0.0745,0.3374,1408.759,0.205701,36.121,-2131.2314070241,-2145.6967444921,-2158.73763653,-1976.9602019011
OC12CC1C1CC1C2,1.0957,69.97,-0.241,0.0786,0.3196,838.3757,0.155311,28.17,-1747.605662401,-1759.352630881,-1769.4291704029,-1626.518388216
C1OC2C1C1CC2CO1,2.131,72.59,-0.2435,0.0802,0.3237,881.4117,0.163534,26.732,-1853.2348798801,-1866.174742969,-1876.843650987,-1722.805251703
C1OCC11C2C=CCN12,2.1383,76.44,-0.2255,0.0028,0.2283,1047.793,0.148964,28.393,-1769.4737235421,-1780.9295278461,-1791.00481235,-1646.5252576631
CN=C1OC2CC2C1C,2.3448,81.36,-0.2383,0.0279,0.2662,1181.2005,0.170915,33.136,-1930.196976203,-1942.412693906,-1953.674597929,-1795.165824529
CN1N=CC(=N1)C1CN1,1.8892,76.56,-0.2305,-0.0091,0.2214,1263.1674,0.138541,28.946,-1629.478975678,-1639.445073616,-1648.927362115,-1514.196159743
c1cnc(nc1F)CO,3.3788,66.42,-0.2613,-0.0496,0.2117,1149.1929,0.101507,27.306,-1468.881224817,-1476.6115081881,-1484.315436181,-1372.902468249
OCC1CNC1=O,4.2483,54.09,-0.2583,0.0221,0.2804,721.9585,0.114409,24.474,-1334.4549918191,-1342.6176288911,-1350.322811902,-1242.3423182
CC1CCOC(=N)CC1,2.4679,82.95,-0.2567,0.0135,0.2702,1254.733,0.195856,34.411,-2064.6112865301,-2078.5275536231,-2090.975449656,-1916.123204351
CC1(NC1C1CN1)C=O,1.0317,77.9,-0.2442,-0.0405,0.2037,1281.2975,0.159124,33.098,-1790.4733122271,-1801.713253435,-1812.382161453,-1661.78815907
N#CC1CC(O1)C1CC1,4.6494,77.8,-0.2748,0.0047,0.2795,1484.9914,0.147867,30.999,-1787.771258473,-1798.446441581,-1808.522353594,-1666.357052099
CCC#CC(C)C1CO1,1.9731,88.38,-0.2462,0.0522,0.2984,1870.7543,0.180169,37.147,-2012.826106305,-2024.8347460381,-2036.689018557,-1873.780779558
CC1C2C3OC(=N)N1C23,3.7785,71.73,-0.2444,0.0217,0.2661,892.3441,0.137684,28.026,-1663.9612227371,-1674.709196889,-1684.191485388,-1546.99166261
OC12COC(C1)OCC2,2.2081,69.38,-0.2535,0.0633,0.3168,956.382,0.161755,30.18,-1818.9666133901,-1831.260769718,-1841.929050227,-1688.771673579
CC(C)C1CCC=C1C,0.2637,94.32,-0.2236,0.0349,0.2585,1325.0394,0.228673,38.902,-2360.506252881,-2376.2874767221,-2390.51436077,-2193.339110299
CC1N2CC1(C2)C(N)=O,3.1581,75.93,-0.2211,0.0172,0.2383,1130.0737,0.159344,33.515,-1785.5548966851,-1796.701966561,-1807.370874579,-1657.8549326581
Cc1[nH]c(=O)nc(n1)O,3.9216,66.67,-0.264,-0.0484,0.2156,1103.2804,0.102769,27.956,-1465.360899327,-1472.986388695,-1480.690316688,-1368.951044076
OCCC1=NCC(=N)N1,2.651,75.98,-0.2281,0.0022,0.2303,1603.304,0.148027,32.984,-1718.166077666,-1728.357451335,-1738.433363348,-1596.763166454
CC1=CC(OC=O)OC1,5.0154,73.57,-0.2593,-0.0034,0.2559,1456.4736,0.134532,31.035,-1707.9508586551,-1717.517860869,-1727.000149368,-1593.202052879
OC1C2C3C4COC13C24,2.3968,71.12,-0.2368,0.0624,0.2992,930.7514,0.137203,27.26,-1669.2555161701,-1680.2839868451,-1689.766902853,-1552.2834460071
C1CC(C1)(C(=O)N)O,3.0754,64.26,-0.24,0.0359,0.2758,885.1276,0.141559,31.356,-1616.920010552,-1626.713543515,-1636.197087032,-1504.78540727
CCC1CC1O,1.2983,56.83,-0.2517,0.0822,0.3338,686.1164,0.142271,25.546,-1453.477133885,-1463.292629663,-1472.184432193,-1350.779010945
CN=CNc1cnon1,4.765,73.44,-0.2404,-0.0395,0.2008,1393.7213,0.112937,28.928,-1440.755016419,-1448.992327062,-1457.28925106,-1337.963394638
CC1(NCCC1O)C#N,3.2931,75.32,-0.2457,0.0344,0.2801,1092.166,0.15976,34.294,-1823.302073071,-1834.4001972451,-1845.069105263,-1694.959539828
O1C2C3OC=NC2C13,1.1942,56.16,-0.2421,-0.0021,0.24,662.7463,0.098013,20.797,-1309.298783518,-1317.645908236,-1324.756840224,-1220.240823711
COC12CC3NC1C23O,1.5717,71.97,-0.2084,0.0665,0.2749,1058.7672,0.147197,31.696,-1685.573260206,-1696.393397893,-1706.469309906,-1562.9699242771
CC(C)(C)NC=O,3.6006,64.64,-0.2461,0.032,0.2781,808.3652,0.158248,31.372,-1651.48446129,-1662.1345440381,-1672.211711069,-1533.579285244
CC(C)C(=O)CC1CO1,2.0844,78.92,-0.2442,-0.0163,0.2278,1654.8511,0.179333,36.717,-1988.2490888111,-2000.348717349,-2012.203617377,-1848.7306202781
O=CC12CC1C(N2)C#N,5.8546,71.95,-0.2575,-0.0376,0.2198,1176.1896,0.112324,29.052,-1545.5534119821,-1553.933794677,-1562.230718675,-1443.058601958
CC1(CCCO1)C#N,4.018,67.76,-0.2733,0.0288,0.3021,879.8673,0.142544,29.059,-1667.9697502291,-1678.0782927101,-1687.561836227,-1554.6635876441
CNc1cc(oc1)OC,0.8485,77.13,-0.1763,0.0519,0.2282,1498.2797,0.147001,33.477,-1753.432710975,-1763.565098798,-1773.641010811,-1632.223700044
N=C1N=CON=CC1=O,2.6672,66.6,-0.2772,-0.1048,0.1724,972.5272,0.077044,26.054,-1248.240275291,-1254.313934902,-1260.831870885,-1165.175026434
CC(C)C(=O)C(C)O,2.8836,71.43,-0.2593,-0.0261,0.2332,1132.5161,0.174227,35.453,-1855.9821142821,-1867.565302913,-1878.827206936,-1724.149375981
OC1CC2C3C=CC2C13,1.4515,78.71,-0.2163,0.0147,0.231,998.3555,0.161977,28.987,-1897.0538333501,-1909.6454289441,-1920.314336962,-1767.1569603141
Cc1c(nccn1)OC,1.4274,79.82,-0.2335,-0.0341,0.1994,1143.5384,0.13674,30.391,-1726.424723615,-1736.2866550591,-1745.769571067,-1610.725869213
OC1=NC(=O)N=NO1,1.6385,45.56,-0.2975,-0.0296,0.2679,1151.5556,0.044471,26.631,-1020.774537881,-1022.790724298,-1027.529672266,-964.488863108
N=COCC1=CNC=C1,3.7372,76.53,-0.2125,0.0279,0.2404,1382.5318,0.13751,30.444,-1706.5734764,-1716.390227196,-1725.873143204,-1591.859811128
C#CC1=CCC2NC12,1.7502,76.27,-0.2246,-0.0212,0.2034,922.0746,0.119719,26.625,-1546.463927541,-1555.5546504241,-1563.852201931,-1445.6194661871
CC1(CN1)C1=NC=CO1,2.2394,74.62,-0.2361,0.0027,0.2387,1126.9639,0.137168,29.59,-1693.341821626,-1703.496799773,-1712.979715781,-1577.647359787
c1cnc-2ccocc12,3.1049,79.68,-0.212,-0.0557,0.1563,954.6738,0.105051,24.112,-1583.351416597,-1592.075674224,-1599.779602217,-1486.137722317
NC(=O)OC12CN(C1)C2,3.4461,69.16,-0.2455,0.0491,0.2945,1172.6088,0.136835,30.4,-1617.254472849,-1627.3190897,-1636.802005708,-1501.344147914
OC12CCC(CC1)C=C2,1.412,80.96,-0.2412,0.0221,0.2633,988.1151,0.1858,31.947,-2054.7763379731,-2068.6888400121,-2080.54374004,-1911.80029485
CC#CC1(CO1)C(N)=O,1.8026,75.1,-0.2437,0.0064,0.2501,1381.4324,0.12177,34.014,-1616.0716183841,-1624.1878197901,-1633.0777397931,-1508.8629607521
CC12CC(=O)CC1O2,3.1729,64.27,-0.2464,-0.0193,0.2271,890.1221,0.129592,27.624,-1601.6558541271,-1611.333297925,-1620.223845437,-1494.376915487
CC(C)(C(=O)CC#N)O,6.5574,73.07,-0.2679,-0.036,0.2319,1365.6514,0.143127,37.16,-1772.6840595861,-1782.096694586,-1792.172606599,-1652.387446741
CC1N=C(N)C(=O)C1C,0.7929,78.56,-0.2346,-0.0512,0.1834,1172.6006,0.159334,34.857,-1846.913354214,-1857.987633046,-1868.655913555,-1718.311032245
CN1CC1C#CC(N)=O,3.0682,82.92,-0.2365,-0.0249,0.2116,1679.265,0.134224,34.46,-1670.129008698,-1678.9404900761,-1688.422778575,-1556.7236996911
Cc1nc(co1)CC=O,3.1435,72.69,-0.2342,-0.0222,0.212,1440.8099,0.123007,30.199,-1658.179354811,-1666.906122474,-1675.796042477,-1550.4222543131
N#CCCC12CN(C1)C2,2.297,80.68,-0.241,0.0318,0.2728,1535.6579,0.160588,30.915,-1826.110803355,-1837.7962759531,-1848.465183971,-1697.7682701121
CC12CCC1(C#C)C2O,1.0511,84.27,-0.2281,0.0318,0.2599,1103.3396,0.156853,35.663,-1877.5621487921,-1888.5818343411,-1899.250742359,-1749.3168794441
CN=C1N=CN(C)C=N1,6.6087,84.96,-0.2135,-0.0334,0.1802,1305.3147,0.136646,30.741,-1657.204833334,-1666.714732229,-1676.197648237,-1542.538858746
CNc1coc(c1N)N,0.4273,76.81,-0.1814,0.0426,0.2239,1294.15,0.148938,34.762,-1707.6734996771,-1717.817182662,-1727.893094675,-1585.37011305
Cc1c(c[nH]c1O)CO,1.1861,75.22,-0.1734,0.0566,0.23,1312.5876,0.146127,35.589,-1767.992802302,-1777.636988123,-1787.712900136,-1647.4025152451
CC1C2CC1C(O2)C#N,4.8124,76.0,-0.2655,0.0149,0.2804,1155.4725,0.148838,30.107,-1794.1630651471,-1805.2988398611,-1815.374751874,-1671.4568177421
c1nc(=O)nc(o1)CO,4.9192,61.85,-0.2797,-0.0646,0.2151,1121.7258,0.089241,26.982,-1363.6580056611,-1370.382392105,-1377.493324093,-1274.279388755
CC1=CC2(C)OC1C=C2,1.7029,79.64,-0.2099,-0.0104,0.1995,1050.7142,0.158576,32.298,-1904.664890011,-1916.5216725661,-1927.189953075,-1775.4331765151
COC1(C)CC1(C)C#N,4.4951,80.94,-0.2685,0.0337,0.3022,1253.0626,0.168035,37.323,-1926.765129482,-1938.093549459,-1949.354825973,-1792.326973813
CC1OC2CCC(C2)O1,1.6399,77.19,-0.2515,0.079,0.3305,1039.6777,0.185431,31.087,-2002.9453495911,-2016.899894733,-2028.754794761,-1859.814311745
COc1c(nc[nH]1)N,2.0238,63.87,-0.1839,0.0418,0.2256,896.982,0.120297,28.375,-1438.2606681441,-1446.586457556,-1454.884009063,-1337.8510705271
Cc1cc(oc1C#C)N,2.4005,87.11,-0.1809,0.001,0.1819,1244.4802,0.122982,33.6,-1681.0639805321,-1689.626340837,-1698.515633331,-1572.519983748
CC1(O)CC2CCCC12,1.2264,84.54,-0.2477,0.0763,0.324,1180.9057,0.20685,35.293,-2169.431017399,-2184.397107049,-2197.437999087,-2014.161445457
CC1=CC2C(C#N)N2C1,2.9912,78.07,-0.2362,-0.007,0.2292,1040.9386,0.136652,30.108,-1740.1885060211,-1750.3064611371,-1759.789377145,-1624.3396769681
OC(C#C)C1(CC1)C#C,1.1982,80.14,-0.2457,0.021,0.2667,1160.722,0.132092,36.157,-1730.5185923311,-1739.558486985,-1749.041402993,-1616.186452531
CCC1C(C)N(C)C1=O,3.6022,84.5,-0.2366,0.0396,0.2762,1356.5617,0.193026,37.199,-2075.600851647,-2088.612878271,-2101.060774304,-1928.2868388071
CC12CC1(C)C(=O)O2,4.4224,65.19,-0.2648,0.0077,0.2725,864.3477,0.128905,29.058,-1595.3079730831,-1604.5875761751,-1613.478123687,-1488.3264737091
CC1(O)C2NC1C21CN1,2.2871,76.54,-0.2277,0.0704,0.2981,1072.9168,0.159024,33.045,-1744.658252628,-1756.370708113,-1767.039616131,-1614.922649405
CCCCN1CC1(C)C,1.0591,95.03,-0.2185,0.0867,0.3052,2069.8384,0.238001,41.737,-2345.907255996,-2361.8309243801,-2376.650804433,-2173.125790391
COc1cnc(cn1)O,0.5599,73.21,-0.2192,-0.0445,0.1747,1244.9855,0.113839,28.665,-1548.1123936841,-1556.596315364,-1564.893239362,-1445.074788375
CC1(C)OC2C3CC3C12,1.645,81.14,-0.2402,0.074,0.3142,1060.9349,0.18211,33.394,-2005.3129410481,-2018.827602381,-2030.682502409,-1862.801254585
CC(O)C1(C)CCC1C,1.3695,87.9,-0.252,0.0681,0.3201,1276.8497,0.227037,41.103,-2287.9630749361,-2303.468194817,-2317.695078865,-2120.442644787
OC12C3OC1C3CC2=O,2.6022,64.77,-0.2407,-0.0368,0.2039,906.8192,0.112384,27.367,-1531.0830544421,-1540.152442019,-1548.449366017,-1427.512066483
CC(=O)N1CCCC=C1,2.8112,85.29,-0.2098,0.0033,0.2131,1287.4643,0.172629,32.795,-1962.409523209,-1974.769567982,-1986.031472005,-1827.1618809301
CCOC(C)(C)C(=O)N,3.3284,79.13,-0.2382,0.0395,0.2777,1397.7879,0.1907,40.787,-2026.9732967101,-2039.3904448021,-2051.838340835,-1880.811390394
N#CC1C2C3C1N=CN23,2.7671,68.85,-0.2689,-0.0356,0.2333,950.3573,0.103419,24.728,-1479.655554347,-1488.1363384821,-1495.840266475,-1382.4757455531
CCCCC1COCO1,1.3207,82.56,-0.2511,0.088,0.3391,1945.3705,0.205727,35.54,-2117.5598684411,-2131.7058038281,-2144.746695866,-1964.271969921
C(c1c(oc(n1)O)N)N,4.774,67.16,-0.2152,0.0211,0.2363,1246.4433,0.125542,32.445,-1540.3149668501,-1548.997808883,-1557.887728886,-1431.085102729
C1C2OC1C1=C2COC1,1.7774,72.9,-0.2213,0.0046,0.2259,1012.7085,0.13824,26.393,-1694.6257050401,-1705.502946046,-1714.985862054,-1578.2152554321
N#CC1NCC2CNC12,5.8541,75.03,-0.236,0.0283,0.2643,1059.9401,0.151322,29.347,-1741.392695792,-1752.590593897,-1762.66650591,-1618.601107163
c1cn2c(n1)OCCC2,5.2043,73.66,-0.1985,0.0427,0.2412,1015.0005,0.140431,26.904,-1717.665952993,-1728.487973207,-1737.970889215,-1600.805579432
CC(=O)c1cc([nH]c1)O,4.0736,74.51,-0.2019,-0.0203,0.1816,1328.8297,0.123881,32.119,-1663.409642326,-1672.1276248631,-1681.016917357,-1554.799757097
CC(C)(C=O)C1CC1,2.6352,75.03,-0.2422,-0.0169,0.2252,1031.5601,0.174707,33.876,-1889.233816192,-1901.2280232181,-1912.489927241,-1757.024572491
CCN(C)C(=O)C(C)O,4.2673,80.14,-0.2448,0.0224,0.2673,1436.4496,0.192033,39.154,-2022.275136827,-2034.9407784831,-2047.388674516,-1875.291193721
CCOCC1CCC1,0.8245,80.12,-0.2482,0.0915,0.3397,1556.4729,0.199703,33.222,-2005.363769277,-2019.082371035,-2031.530894577,-1860.412955331
C#CCC(=NO)CC=O,2.6377,74.41,-0.248,-0.0295,0.2185,1341.8977,0.119391,34.722,-1581.061008747,-1588.993977525,-1597.883897528,-1474.290352397
CC(C)C(O)CN1CC1,2.1387,86.77,-0.2288,0.0687,0.2975,1658.4532,0.215363,39.774,-2157.0659525541,-2171.6542817861,-2185.288169829,-1996.7047725861
CC12OCC1C1COC21,3.0358,74.01,-0.2332,0.0526,0.2858,973.8312,0.159565,29.86,-1820.6671627801,-1832.767418827,-1843.436326845,-1691.4869050221
CC1OC2CCC1(O)C2,1.4888,76.63,-0.2362,0.0638,0.3,1011.0264,0.183997,33.179,-1997.821111097,-2011.3828356051,-2023.237735633,-1855.0182604581
CCC1C2NC2C1C#C,2.0368,84.66,-0.2298,0.0491,0.2789,1181.0162,0.170134,34.545,-1928.019519973,-1940.1417388351,-1951.403015349,-1793.098182374
Cn1c(ccc1O)N,0.3023,67.87,-0.1708,0.0649,0.2357,905.9197,0.130813,30.711,-1554.639114793,-1563.493894292,-1572.383814295,-1448.202293231
C#Cc1cnc(o1)CO,2.3971,76.41,-0.2377,-0.0386,0.1991,1357.4393,0.099857,29.766,-1497.3149126251,-1504.4327472121,-1512.1360476961,-1402.840922639
CCC1OC2CN(C)C12,1.9872,83.45,-0.2112,0.0788,0.29,1307.5249,0.193521,34.571,-2022.846797526,-2036.614344986,-2049.062241019,-1874.6222691271
CC1(C)C2C3C(O)C3N12,1.2465,79.48,-0.2161,0.0531,0.2692,1095.2771,0.169315,34.544,-1856.6046032101,-1868.8755417051,-1880.137445728,-1721.0363038321
c1nc(n(n1)CC#N)O,3.728,63.3,-0.2594,-0.0033,0.256,1091.2885,0.091204,26.938,-1360.82229249,-1367.572406803,-1374.683338791,-1271.481953633
COC1CCOC1C#N,4.0679,71.53,-0.2697,0.0136,0.2833,1143.6563,0.147576,31.768,-1750.0052568171,-1760.282599219,-1770.358511232,-1628.9399454471
CC12C3OC4C3N1C24C,0.4509,73.84,-0.2379,0.0648,0.3027,925.4582,0.147314,29.783,-1748.5205705231,-1759.7981622711,-1769.874074284,-1625.4503678981
N#CCNC1CC1C#N,6.4291,74.84,-0.2578,0.0084,0.2662,1484.0363,0.124415,31.444,-1624.99103131,-1633.609867425,-1642.499159919,-1517.000497464
CC12CC3CC1CC2C3,0.1579,87.47,-0.2643,0.0819,0.3462,982.8717,0.209932,31.385,-2231.4044337481,-2247.3456723841,-2260.386564422,-2074.997815498
C1C2C1C1CCC2C1,0.1709,76.14,-0.2535,0.0856,0.3391,761.8176,0.182205,25.989,-1939.036695486,-1953.171335711,-1964.433867243,-1804.1994440931
CC12CC(N1)C(=O)OC2,5.3095,71.58,-0.2402,0.0128,0.253,1040.3122,0.149302,29.988,-1760.0083777861,-1771.2294937241,-1781.3054057371,-1636.823341014
CCC1C2C(O)CC12O,1.4811,78.79,-0.2416,0.0685,0.3101,1228.9949,0.181112,36.602,-1965.2157434571,-1977.857539771,-1989.71181229,-1823.6842260521
C1CC2C3COC2C1O3,1.7795,72.83,-0.2303,0.0865,0.3167,894.9241,0.163734,26.684,-1869.0732070401,-1882.0457005971,-1892.714608615,-1738.553845076
O=C1C2C3NC4C3N2C14,4.1408,66.85,-0.2405,-0.0294,0.2112,799.3479,0.115306,24.056,-1503.65589107,-1513.3960857681,-1521.693009766,-1399.318087113
COC1C(C)CC1C#N,4.1778,79.5,-0.2627,0.0286,0.2913,1177.9769,0.170002,34.762,-1925.6613411511,-1937.388856852,-1948.650760875,-1791.1880449781
CC1C2COC12C1CC1,1.4349,83.35,-0.2224,0.0765,0.2989,1201.7874,0.182415,33.462,-2005.3298837911,-2018.5659311281,-2030.420831156,-1863.5843858171
CCN(CC#N)C(=O)N,2.3901,73.52,-0.255,0.0096,0.2646,1307.52,0.147284,35.049,-1733.696925416,-1743.428334988,-1753.504247001,-1612.903325443
COCC1C2C=CC1C2,0.8651,83.73,-0.2229,0.0135,0.2363,1335.752,0.183444,32.159,-2006.9381893581,-2020.36562694,-2032.220526968,-1865.318193184
CN1C2C(CO)C1C2=O,1.9535,73.98,-0.2461,-0.0019,0.2442,1233.2971,0.146259,32.636,-1704.6520438421,-1715.1232865251,-1725.199198538,-1582.62789872
CC1=CC(=N)ON=N1,2.8592,66.38,-0.2569,-0.0927,0.1642,885.6472,0.094338,25.928,-1280.7784994681,-1287.851780916,-1294.963340413,-1192.904021635
CC1CC2(CN1C2)C#N,3.3416,80.16,-0.2495,0.0196,0.2691,1158.3959,0.161686,30.854,-1857.336906213,-1869.3373883291,-1880.005668838,-1727.8315987931
CC12OC1C1OCC1=C2,2.576,74.24,-0.2465,-0.0153,0.2313,1043.7239,0.135772,28.976,-1697.990408298,-1708.4641610171,-1717.947077025,-1581.6652999141
C1CNC2=C(N1)ON=N2,5.1781,74.32,-0.212,-0.0554,0.1566,1096.5969,0.114522,29.082,-1465.414237592,-1473.764499855,-1482.060796344,-1362.258033082
CC1=NC=NC=NC1=N,1.2172,76.54,-0.2488,-0.0786,0.1702,984.8087,0.113935,28.348,-1528.785743993,-1537.276568272,-1545.57349227,-1425.537923169
CC1=CC(=N)N=NO1,2.5029,68.29,-0.2443,-0.0799,0.1645,886.6773,0.094,26.319,-1279.565524571,-1286.535894543,-1293.64745404,-1191.8786719291
CC1CCC(CO)OC1,2.5732,81.5,-0.2537,0.0754,0.3291,1375.3477,0.207167,35.805,-2121.7880240831,-2136.4340841431,-2149.474976181,-1966.7180000031
CC12NC1C(O)C2=O,4.4493,61.75,-0.2268,-0.0252,0.2016,862.2687,0.117907,28.227,-1454.200651762,-1462.742931779,-1471.040483286,-1353.556365779
COCc1c[nH]cc1O,1.855,75.65,-0.1876,0.0551,0.2427,1427.5259,0.14698,33.949,-1758.344851427,-1768.361777594,-1778.437689607,-1637.6114923181
COC1(C)CC1CC#C,1.6535,85.68,-0.2484,0.0623,0.3107,1522.0591,0.178795,38.423,-2004.2587259281,-2016.3439217591,-2028.198821787,-1864.0098369191
OCC1C2CC1C2=NO,2.5194,77.4,-0.2346,0.0361,0.2707,1375.4292,0.14698,32.582,-1676.3036972581,-1686.8458484581,-1696.921760471,-1554.3397930001
O=C1C2C3N2C1C31CC1,3.1075,73.09,-0.2423,-0.014,0.2283,978.9981,0.124852,27.361,-1635.617896225,-1645.5457161141,-1654.435636117,-1525.686477042
Cc1c[nH]c(c1NC)O,0.3871,79.08,-0.1736,0.0668,0.2404,1220.5991,0.159417,35.523,-1830.712954361,-1841.542504683,-1852.211412701,-1702.379833753
Cn1cc(c(c1O)N)N,1.6565,77.71,-0.1674,0.0542,0.2217,1207.2825,0.147538,36.349,-1710.538705771,-1720.118258165,-1730.194170178,-1589.893825431
Cc1c[nH]c2c1CCO2,0.4414,78.79,-0.1684,0.0654,0.2337,1136.1468,0.149592,30.837,-1820.778859382,-1831.6310000281,-1841.706912041,-1698.4786103001
CC1CC2NC2(C)CO1,2.5508,82.59,-0.2349,0.0736,0.3084,1242.7515,0.195079,34.729,-2047.314000945,-2061.3419646401,-2073.789860673,-1898.360307088
OC1C2C3CN3C12C#C,1.531,77.35,-0.2204,0.0142,0.2346,1037.5825,0.122695,31.367,-1588.9638570931,-1598.207692172,-1607.097612175,-1479.548877817
CC1COCC1(C)CO,1.0675,80.33,-0.2516,0.0599,0.3115,1237.6415,0.205534,37.587,-2114.4424037291,-2128.668032759,-2141.708924797,-1959.889447065
C#CC1(C#C)C2COC12,1.6175,78.71,-0.2306,0.0221,0.2528,1063.179,0.109717,31.567,-1584.0994073251,-1592.2689469961,-1600.565243485,-1482.0068305701
OCC1=NC2CC2O1,2.9874,61.22,-0.2524,0.0118,0.2642,921.8053,0.119573,25.998,-1469.432177719,-1478.38610364,-1486.683655147,-1368.506767704
N#CC12CC1CO2,4.5933,55.81,-0.2627,-0.0086,0.2541,650.329,0.090625,21.459,-1226.756249658,-1233.784350458,-1240.30291395,-1147.410874153
CN1C=C2CCN2C1=O,4.0035,77.13,-0.1835,0.0373,0.2208,1109.7779,0.13759,29.572,-1702.5862842141,-1712.586895147,-1722.069811155,-1586.9395130591
c1(nnon1)N=C(N)N,6.0891,66.78,-0.2371,-0.0542,0.1829,1208.0717,0.09024,28.37,-1222.417024923,-1229.182826961,-1236.293758949,-1131.809117886
CC1(O)CC1OCC#N,3.0739,72.42,-0.2535,0.0091,0.2626,1221.706,0.144699,35.125,-1736.8765135191,-1746.8087259711,-1756.884637984,-1615.5997316161
N#CC12CC1OCC=C2,3.6354,75.29,-0.2582,-0.0164,0.2417,1047.9304,0.125468,28.788,-1674.298178494,-1683.8156074971,-1692.704899991,-1564.859353876
CC12OC3C1C1CC1C23,1.8953,77.59,-0.2253,0.0916,0.3169,940.4577,0.160235,29.442,-1866.472809744,-1878.93764852,-1889.606556538,-1736.73155894
C1C2CC1C1OC1C=C2,1.8932,78.99,-0.2406,-0.003,0.2376,942.9669,0.162671,28.342,-1897.175570096,-1909.8393292251,-1920.508237243,-1767.1883357641
CC1=CC2CC1C(C)=C2,0.5001,87.98,-0.2051,0.0096,0.2147,1105.4031,0.183781,32.821,-2095.036060395,-2108.5883722681,-2120.443272296,-1952.872641427
CC12CC1C1CC2C1,0.1784,77.71,-0.241,0.0968,0.3378,817.6008,0.179828,28.042,-1919.2061560681,-1932.8582418721,-1944.120773404,-1784.8420464611
OC1CCC2(CO2)C=C1,1.2541,78.4,-0.2473,-0.0029,0.2444,1235.0975,0.159975,31.967,-1857.6845461991,-1869.4930105611,-1880.161918579,-1728.6134750071
CC1CCC2CC2OC1,1.2374,84.99,-0.2343,0.0796,0.3139,1173.0782,0.207809,34.21,-2161.2671253091,-2176.3963672991,-2189.436631828,-2005.7051341731
CN1CC1(C)C1(O)CC1,2.6222,83.03,-0.222,0.0784,0.3004,1218.8015,0.19223,37.636,-2024.070440076,-2037.5606285581,-2050.008524591,-1875.745510237
CC(=O)NC1(CC1)C=O,4.8005,73.82,-0.2443,-0.0246,0.2197,1288.206,0.144779,34.52,-1771.2225911251,-1781.015496579,-1791.091408592,-1650.907780519
CC(O)C(O)(C=O)C#C,2.7762,71.02,-0.2523,-0.0525,0.1998,1103.6927,0.13057,37.276,-1663.6738236151,-1672.2575192261,-1681.7404352341,-1549.297130676
CC12CCOCC1(C)N2,2.1254,82.0,-0.2323,0.0742,0.3065,1129.6936,0.19515,34.99,-2045.888928006,-2059.886771269,-2072.334667302,-1896.846127871
CCC(=O)C#CC,3.4237,68.17,-0.2525,-0.0431,0.2094,1147.9697,0.121957,28.716,-1488.745022212,-1496.52738883,-1504.824940337,-1393.71631427
OC12CC1C1OC2C1=O,3.034,64.44,-0.2481,-0.0118,0.2363,910.7653,0.112463,27.897,-1530.1016303661,-1539.0630863951,-1547.3593828841,-1426.636063919
OCCC12NC1C1OC21,2.1833,71.38,-0.2196,0.0547,0.2742,1343.0114,0.146157,31.785,-1676.840844962,-1687.5524235921,-1697.628335605,-1554.7646165931
c1[nH]nc(n1)NC2CC2,1.6335,74.82,-0.2048,0.0213,0.2261,1330.4087,0.138987,29.309,-1645.656157698,-1655.857571511,-1665.340487519,-1529.576405333
CCC1(C)C(C)OC1C,1.5821,88.61,-0.2368,0.0781,0.3149,1296.8261,0.22679,40.669,-2290.1330010581,-2305.6161581241,-2319.843042172,-2122.7788607941
O=CC(=O)N1CC1C#C,2.079,70.82,-0.2526,-0.0847,0.1679,1149.8733,0.097793,30.761,-1472.284833633,-1479.215043029,-1486.918971022,-1377.325151681
C#CC1OCC2CC1O2,1.4898,73.03,-0.2406,0.0364,0.277,993.3437,0.136508,29.281,-1696.7811984551,-1707.243656012,-1716.72657202,-1580.592887033
C1CCN=C(C1)OC=O,4.6452,75.41,-0.2537,-0.0168,0.2369,1409.9341,0.148523,30.562,-1782.205253643,-1792.947580214,-1803.022864718,-1660.20683639
CC12COC1C1CC2C1,1.8267,80.58,-0.2426,0.0802,0.3228,969.279,0.185166,30.391,-2020.8563389781,-2035.002274365,-2046.857174393,-1877.715888497
CC1C(C)N1CC(C)=O,2.9232,83.36,-0.2232,-0.0061,0.2171,1449.6986,0.190597,38.493,-2046.7555179351,-2059.4889305631,-2071.936826596,-1900.428576752
OC1C(O)C1(C#C)C#N,4.6976,70.06,-0.2539,0.0067,0.2606,1078.0027,0.097564,33.368,-1464.0858010391,-1470.711041061,-1478.414969054,-1368.9748894181
CC1CC(C)(C)CO1,1.4863,77.61,-0.238,0.0751,0.3131,1054.1624,0.199796,34.187,-2027.9835862,-2041.9224436171,-2054.370967159,-1881.9057660901
O=C1CC2C3C4C(C14)N23,2.3659,71.18,-0.227,-0.0176,0.2093,895.6193,0.126375,25.905,-1644.8554562141,-1655.1309160891,-1664.020836092,-1534.6052624591
CC(C#N)C1=NCCO1,3.9944,73.59,-0.2612,0.0013,0.2625,1239.8949,0.136651,30.799,-1711.345682345,-1720.920842176,-1730.403758184,-1596.616329348
CC1CC2(C)NC(=O)C12,3.7905,79.27,-0.2385,0.0285,0.2671,1123.9143,0.170619,33.954,-1939.8229642631,-1952.083235105,-1963.345139128,-1804.3513012711
CC1(CNC1=O)C(N)=O,1.6779,68.99,-0.2456,0.0105,0.2561,1050.3495,0.135969,33.261,-1678.588457527,-1687.998582491,-1697.481498499,-1563.088523478
C#CC1CC2CC1O2,1.969,69.82,-0.2434,0.0498,0.2931,858.1783,0.131425,26.394,-1601.4920742781,-1611.5579461471,-1620.448493659,-1493.956484457
OC1C=C2CN3CC1C23,1.6442,77.2,-0.2095,-0.0056,0.2039,939.029,0.149777,28.548,-1747.9037291761,-1759.5779066121,-1769.653818625,-1624.4199981201
CC(=O)C1(O)CCC=C1,2.9139,77.53,-0.2385,-0.0208,0.2177,1146.3823,0.157551,34.328,-1881.890705874,-1892.976279868,-1903.644560377,-1754.02570698
COc1c(con1)CO,3.1651,67.58,-0.246,0.0064,0.2525,1279.4552,0.123522,30.957,-1559.7890811561,-1568.432390122,-1577.322310125,-1451.418276856
CN1C2CCC12CO,2.6958,71.8,-0.2443,0.0845,0.3289,941.5058,0.165621,30.586,-1744.864703089,-1756.7208581351,-1767.390393662,-1617.872569214
CC(C)Oc1nnon1,3.78,67.26,-0.2809,-0.065,0.2159,1309.1017,0.122325,30.387,-1494.690042478,-1503.5793349721,-1512.4692549751,-1385.5411270181
CCC1CC(C)=CCO1,1.2029,89.0,-0.2325,0.0296,0.2622,1489.1751,0.205532,36.445,-2179.1975674751,-2193.5913689171,-2206.632260955,-2024.7381096521
CC1C2C3OC4C3N1C24,1.309,72.75,-0.2276,0.065,0.2926,891.9323,0.150288,26.471,-1751.8852737811,-1763.9535268691,-1774.028811373,-1628.050765194
c1cnc(nc1)CCO,2.6534,76.95,-0.2468,-0.0382,0.2086,1401.1011,0.137803,29.665,-1720.6535233421,-1730.558125398,-1740.041041406,-1605.71395483
CC(=O)NC(=O)NC,2.0059,64.26,-0.2498,-0.0091,0.2407,1148.0431,0.129689,30.857,-1542.585921921,-1551.011485264,-1559.902032776,-1437.134289489
COC12CC(C1C)C2C,0.9572,86.61,-0.2422,0.0919,0.3341,1224.5961,0.204784,36.859,-2130.955303064,-2145.278195989,-2158.318460518,-1976.4914526781
CC1=CC2CC3OC1C23,1.558,79.82,-0.226,0.0098,0.2357,996.6464,0.161168,29.012,-1901.442631296,-1913.8698195321,-1924.538100041,-1771.7886042431
CC1C(O)C2NC12CO,2.2095,74.59,-0.242,0.0563,0.2982,1198.9126,0.170486,35.102,-1844.2200855861,-1856.161581856,-1867.423485879,-1709.025781572
C1C2CCOC=NCC12,2.223,79.05,-0.2477,0.0049,0.2527,1049.4851,0.173602,30.784,-1914.3837494031,-1927.2947470781,-1938.556651101,-1778.240651781
CC1=C(C=O)C2CC2N1,5.6367,83.53,-0.1999,-0.0258,0.1741,1156.3888,0.147782,31.89,-1813.4934798921,-1824.1824681981,-1834.258380211,-1691.351363078
NC(=O)CC1(CN1)C#N,6.3125,69.97,-0.2583,-0.0033,0.255,1253.4967,0.124441,32.458,-1589.9534387861,-1598.511406528,-1607.401326531,-1481.440189943
CC1(O)C2CCC12CO,2.9031,78.4,-0.2397,0.062,0.3017,1139.6899,0.181348,36.459,-1964.3767639241,-1977.1101765521,-1988.96507658,-1822.662013891
OC1C2OCC2OC1=N,3.3532,65.23,-0.2639,0.0099,0.2738,970.4006,0.125418,28.242,-1566.5203701991,-1576.090509958,-1584.980429961,-1456.620326466
CC1C2C3C(O)C1C23O,0.6249,74.44,-0.2378,0.0679,0.3058,1073.0975,0.158657,33.352,-1823.1125653531,-1834.6800662591,-1845.3489742771,-1694.0126287471
CC1OC2C3C2C1C3O,1.533,73.89,-0.2292,0.074,0.3032,1030.1524,0.159886,30.949,-1839.9247864811,-1851.984881952,-1862.65378997,-1710.3686508321
CN(C)C1CC1(O)C#N,5.7111,78.16,-0.2452,0.0215,0.2666,1290.8183,0.157417,35.559,-1800.801482858,-1811.6586435761,-1822.327551594,-1672.434476764
Cc1c(nc([nH]1)C=O)N,6.1231,82.82,-0.2029,-0.0493,0.1536,1298.971,0.124699,31.761,-1613.163741678,-1621.846583711,-1630.735876205,-1504.143465563
CC1(CC1CC#C)C=O,2.4451,83.93,-0.2506,-0.0186,0.232,1540.607,0.155894,36.017,-1894.718872361,-1905.3758577081,-1916.044765726,-1767.6018641951
C1OC11CC2C3OC2C13,2.1034,71.24,-0.2342,0.0815,0.3157,995.2214,0.136854,26.879,-1683.0067483961,-1694.0283164721,-1703.51123248,-1566.226695987
CC1(CC(C1)(C)C=O)C,2.8784,86.61,-0.2446,-0.0176,0.227,1369.3818,0.202602,38.849,-2173.950964726,-2187.9073923951,-2200.948284433,-2020.1416062271
CCC1C2COC2C1=O,3.624,75.45,-0.2306,-0.0335,0.1971,1173.5166,0.158765,31.618,-1848.0874235531,-1859.599076158,-1870.267984176,-1719.7361051841
CCC1(O)CC1(O)CO,1.297,75.7,-0.2356,0.0651,0.3007,1385.943,0.178953,39.772,-1922.1755286561,-1934.122044998,-1945.976945026,-1781.1899440811
CC1C=CC2(C)OC12C,1.7265,83.27,-0.2388,0.0071,0.2459,1119.8667,0.180637,35.876,-2044.555471381,-2057.3917954851,-2069.246695513,-1902.7779704481
c1c(cn2c1CC2)CO,3.2892,81.67,-0.1985,0.046,0.2445,1334.7768,0.149342,30.483,-1797.978319867,-1808.8241854231,-1818.900097436,-1676.117327085
CC1CC(CN2CC2)C1,0.9976,91.3,-0.2291,0.0887,0.3178,1792.542,0.217436,36.199,-2204.471119959,-2219.7886146491,-2233.422502692,-2043.794302964
NC(=O)OC1CCCO1,3.6427,68.53,-0.2638,0.0586,0.3224,1326.1643,0.148651,31.832,-1736.7070860891,-1747.146325813,-1757.221610317,-1615.358140651
C#CC#CC(C=O)C=O,3.3899,84.49,-0.2544,-0.0741,0.1802,1665.367,0.084218,32.048,-1455.3232653631,-1460.8591497611,-1467.9700817491,-1368.793539317
Cc1cnc(o1)C(=O)C,3.0483,76.76,-0.2483,-0.0606,0.1877,1289.7427,0.123069,30.653,-1666.251003078,-1674.963965543,-1683.853885546,-1557.976207655
NC1=C(C=CN1)C1CN1,3.3182,78.96,-0.186,0.0471,0.2331,1176.7792,0.150468,31.947,-1753.092601097,-1763.8261425421,-1773.902054555,-1630.685675485
C#CCC1CC2(CC2)O1,1.98,82.33,-0.2281,0.0508,0.2789,1453.3261,0.157075,33.857,-1870.9789518731,-1882.2483860041,-1892.917294022,-1743.3072257511
CC12OCCC1C1CC21,1.4053,80.61,-0.2377,0.0821,0.3198,1003.3474,0.184098,31.721,-2026.7862990281,-2040.600909663,-2052.455809691,-1884.051219361
Cc1c(nc[nH]c1=O)C,1.9622,78.62,-0.229,-0.0396,0.1895,1114.5937,0.136778,31.16,-1744.9763996911,-1754.6682761961,-1764.1511922041,-1629.796495232
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OC12CC(C1)OC2=O,3.096,56.78,-0.2745,0.0041,0.2786,725.6118,0.108434,24.544,-1420.2417472091,-1428.824815311,-1436.5287433041,-1325.1628385471
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CC#CC(C)C1(C)CO1,2.0382,87.04,-0.2443,0.0549,0.2992,1526.3141,0.178908,38.416,-2017.3391510331,-2029.1275351071,-2040.982435135,-1880.1713312141
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C1C2CC1C1OC2C=C1,1.451,77.01,-0.2371,0.0081,0.2452,845.0868,0.163897,26.561,-1890.1926499441,-1903.4104995201,-1914.079407538,-1759.5747690671
CC1CC2CC1(O2)C#C,1.7403,81.3,-0.2477,0.0211,0.2688,1061.1875,0.158997,32.533,-1882.7127426641,-1894.5011267381,-1905.170034756,-1753.6711643951
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CC(C)C1OC(=N)C1N,1.5024,80.59,-0.2473,0.0211,0.2685,1320.0148,0.182201,36.76,-1941.5655567561,-1953.98772492,-1965.8426249481,-1800.159541151
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C1CC2C3NC3C2CO1,2.6255,77.48,-0.2245,0.0771,0.3016,1046.5702,0.174583,29.36,-1894.730167523,-1907.963704824,-1919.225608847,-1758.353636553
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COC(=O)C1CC2OC12,2.7147,68.37,-0.261,0.0139,0.2748,1201.9985,0.134615,30.448,-1676.6845952211,-1686.392159451,-1695.875075459,-1562.126552181
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C1C(O1)(CCO)CCO,1.1857,74.98,-0.2597,0.0747,0.3344,1669.8879,0.179987,37.64,-1912.9279285231,-1924.876954901,-1936.7318549291,-1772.917492934
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COC12COC1C=CC2,2.3923,75.52,-0.2424,0.009,0.2514,1068.1431,0.159356,31.03,-1846.7596145091,-1858.5341933851,-1869.203101403,-1717.7901997751
CCOC1CC1(C)OC,0.6421,83.83,-0.2333,0.0849,0.3182,1625.7876,0.202023,39.46,-2094.0784816611,-2107.6376961331,-2120.678588171,-1940.613625603
C#CC1(CCC1)CO,1.3421,73.77,-0.2563,0.0415,0.2977,967.087,0.152804,31.839,-1733.151620095,-1743.8738663781,-1753.9504059,-1613.458670908
OCC1CCOC(=O)N1,6.0022,69.2,-0.2465,0.0556,0.3022,1254.3476,0.149244,31.647,-1728.7145039561,-1739.3137584751,-1749.3890429791,-1606.5485418
C1NC1C1=NON=C1,4.2751,59.73,-0.2735,-0.042,0.2314,913.9467,0.097057,22.915,-1257.870655914,-1265.449709616,-1272.561269113,-1169.817338016
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COC(C)C(=O)CCO,1.4332,76.3,-0.2431,-0.0139,0.2293,1695.6779,0.178184,38.828,-1937.4522352611,-1949.0021659151,-1960.857065943,-1798.20234058
C1COC(O1)CCC#N,5.2974,73.24,-0.2689,0.0392,0.3081,1619.4424,0.148067,30.946,-1761.7886208191,-1772.195857584,-1782.271142088,-1640.873911609
CC1C2CC1(C)C2=NO,1.4856,84.46,-0.2318,0.0384,0.2702,1249.1519,0.169341,35.351,-1869.2018463851,-1881.1420876371,-1892.40399166,-1734.0451929111
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COCC1C(O)C1(C)O,2.2116,76.17,-0.2317,0.0666,0.2983,1406.8913,0.178817,38.944,-1912.0500434321,-1923.92376873,-1935.778041249,-1771.4704571801
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OCC1CN1C(=N)C=O,3.6456,72.77,-0.2553,-0.0864,0.1689,1277.8982,0.1354,31.683,-1623.697107752,-1633.343803609,-1642.826719617,-1508.119990096
NC(=O)NC1CCC=C1,3.5261,79.4,-0.2359,0.0178,0.2537,1471.5624,0.161073,33.19,-1849.161091452,-1860.455625943,-1871.123906452,-1721.115997475
CCOc1cocc1N,1.9232,75.37,-0.1909,0.0377,0.2286,1396.2847,0.147525,33.514,-1756.7170930811,-1766.9787477581,-1777.054032262,-1635.082003539
CC12CN1C(C#N)C2N,3.216,76.36,-0.2432,0.0089,0.2521,1113.0152,0.147977,33.137,-1732.722403939,-1743.181096442,-1753.257008455,-1610.3274009981
N=C1NC=C(O1)C#N,4.0706,63.71,-0.2252,-0.0461,0.1791,923.1079,0.073685,23.849,-1198.457476285,-1204.133922699,-1210.059490186,-1123.532901685
CC12CCC11CC2C=C1,0.2599,87.51,-0.2135,0.0142,0.2277,951.7108,0.183334,32.015,-2021.4932606131,-2035.5783276271,-2047.432600146,-1878.4494465181
C1C2OCCC=CC12,1.1602,73.06,-0.2353,0.0163,0.2515,845.5822,0.155907,27.237,-1751.911629159,-1763.668637783,-1773.745177305,-1630.94609172
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CC1(CN=C(C1=O)N)C,0.567,77.8,-0.2357,-0.0527,0.183,1121.652,0.159037,35.118,-1847.03509096,-1858.070464234,-1868.739372252,-1718.4892448011
CC12C3C4C(N14)C23C#C,1.3276,80.67,-0.2109,0.0231,0.234,998.4488,0.122343,30.268,-1634.0754791031,-1643.4573661621,-1652.347286165,-1524.8449874731
C#CC1=CC(=NO)CC1,0.9932,92.22,-0.2165,-0.0542,0.1623,1379.4487,0.123383,31.944,-1646.198325474,-1655.01733696,-1663.907256963,-1537.918509979
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CC1(CC(=O)COC1)C,2.8656,78.42,-0.2321,-0.0205,0.2116,1175.6014,0.181625,35.127,-2006.396649091,-2019.334629653,-2031.189529681,-1864.491763831
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OC1C2CC(C2)C11CN1,1.3996,78.02,-0.2351,0.0693,0.3044,1007.2992,0.173564,31.034,-1899.30031557,-1912.3606603871,-1923.62256441,-1762.8466009931
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COC1(C)C2CCC12O,1.0439,78.64,-0.2368,0.0734,0.3102,1136.8323,0.180277,36.662,-1961.0842242011,-1973.6707997231,-1985.525699751,-1819.3851618931
CC(O)C#CC1CC1C,1.848,90.45,-0.2352,0.0374,0.2726,1842.5508,0.180164,38.238,-2016.1920645811,-2028.16556381,-2040.020463838,-1877.01119589
CC1CC(=O)C(=N)O1,4.7894,64.15,-0.2566,-0.0669,0.1897,935.8436,0.118697,27.21,-1498.1313018341,-1506.819163939,-1515.116715446,-1397.578004656
O=C1CC2C3CCC2C13,3.2927,79.04,-0.2308,-0.0026,0.2282,1023.3781,0.162946,27.663,-1929.667358607,-1942.4133214151,-1953.082229433,-1799.7416201571
COC1OCC(C)C1O,1.2988,73.94,-0.2556,0.0763,0.3319,1163.7923,0.182361,35.232,-1938.0282885231,-1950.6619272201,-1962.516827248,-1796.747774718
OC1C2C3C2C2(CN2)C13,3.0816,74.77,-0.2406,0.0726,0.3132,950.358,0.149515,29.135,-1748.8958209051,-1760.523562675,-1770.598847179,-1625.4685656591
Cc1cc(cn1C)CO,3.2029,84.37,-0.1939,0.0436,0.2375,1437.2422,0.170505,35.464,-1949.12453017,-1960.659400608,-1971.921304631,-1815.231052313
NC12CCCC1OC2=O,4.3979,70.5,-0.2507,0.0118,0.2625,1031.5679,0.149401,30.638,-1771.415863897,-1782.342678114,-1792.417962618,-1648.853316053
CC1(C)C2CC2C1=NO,1.0552,82.54,-0.2308,0.0146,0.2455,1110.5946,0.169259,35.63,-1886.1696897451,-1898.1877421131,-1909.449018627,-1750.7105769331
CN1CC2C3N2CC13C,1.4854,81.01,-0.2036,0.0779,0.2814,1000.7517,0.18395,32.258,-1959.250642903,-1972.966107116,-1984.821007144,-1816.125880147
CC(C=O)C1(CO)CN1,2.4162,75.06,-0.2524,-0.0449,0.2075,1279.3096,0.169133,35.831,-1858.6960907071,-1870.30939977,-1881.571303793,-1724.348923843
C#CC12CC(O1)C1NC21,3.2227,74.93,-0.2336,0.0164,0.25,971.3207,0.124694,28.477,-1606.194626724,-1616.0954637261,-1624.985383729,-1496.155903502
Cn1c(cnn1)C2CC2,4.9936,78.27,-0.2414,0.0051,0.2465,1178.4373,0.149132,30.197,-1747.396701904,-1758.178561542,-1768.254473555,-1625.454132952
C1C(=CC(=O)N1)C(=O)N,6.2918,70.38,-0.2523,-0.0641,0.1883,1277.0443,0.113379,30.625,-1564.081870225,-1572.0713148131,-1580.368238811,-1461.9284250971
CCC1CC2NC12C#C,1.209,87.58,-0.2215,0.0313,0.2527,1309.1007,0.169963,34.944,-1933.304400771,-1945.3538285891,-1956.615732612,-1798.5117025171
OCC1(CO)C2CC1O2,1.9686,70.71,-0.2399,0.0508,0.2907,1133.4492,0.158779,32.958,-1751.0883373511,-1762.604382519,-1773.272663028,-1622.3090578441
CN1C2CC3C2N3C1=O,4.8173,71.45,-0.237,0.0223,0.2593,926.1726,0.137914,27.858,-1684.096731529,-1694.715438827,-1704.198354835,-1567.377547493
C#Cc1cnc([nH]1)C#C,3.1691,90.77,-0.2177,-0.0378,0.1799,1299.5287,0.089071,29.523,-1476.323481557,-1482.9612717591,-1490.072203747,-1387.1086445
C#CCn1cc(nn1)O,2.8929,69.93,-0.2303,-0.0064,0.2239,1284.2949,0.100716,29.351,-1425.028385861,-1432.4267169711,-1440.130644964,-1329.2974953481
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CC(C)(C=O)N(C)C=O,2.2527,77.38,-0.2448,-0.0402,0.2046,1272.7913,0.167478,37.457,-1894.858806868,-1906.018426924,-1917.280330947,-1760.990429371
COC1CC(=O)NC1=N,1.6606,72.35,-0.2542,-0.0133,0.241,1195.1692,0.136639,31.137,-1667.3773817331,-1677.137656719,-1686.620572727,-1551.8479547611
Cc1[nH]c(=O)cc(n1)F,3.6311,67.87,-0.2445,-0.0464,0.1981,1130.5024,0.101357,27.999,-1488.7211768701,-1496.3799242151,-1504.083852208,-1392.591818142
CCn1ccoc1=NC,2.9333,80.66,-0.1818,0.0325,0.2143,1238.7344,0.158567,33.652,-1827.1901188351,-1838.0698698771,-1848.738777895,-1699.80265429
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CC1C(N1C)C(C)=NO,1.269,85.54,-0.221,0.0131,0.2341,1533.6296,0.179445,38.394,-1900.7806093011,-1912.7804639081,-1924.635363936,-1759.9192715081
CC12NC(C1O)C2C=O,3.7836,73.31,-0.2414,-0.0389,0.2025,1093.7735,0.146532,32.179,-1711.7165401641,-1722.350307678,-1732.426219691,-1589.482179527
CC#CC1CN1C1CC1,1.4914,90.48,-0.2208,0.0423,0.2632,1547.6516,0.169201,35.018,-1933.0057064871,-1944.6472534551,-1955.909157478,-1799.810018638
CCC(=O)C(=O)N,1.165,54.38,-0.2399,-0.0611,0.1788,850.4674,0.111761,27.651,-1361.7083351981,-1369.117333961,-1376.822516972,-1270.754670702
O=C1C=C2COC3C1C23,3.8193,72.22,-0.2384,-0.0702,0.1683,905.5832,0.114547,25.397,-1587.8412434921,-1597.267056181,-1605.563980179,-1484.2187997951
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C1OC1C1=NON=C1,3.1552,56.06,-0.2918,-0.0522,0.2397,891.0676,0.084159,22.151,-1194.23120317,-1200.9775524291,-1207.4961159211,-1112.898506662
OC1C2CN2C(=O)C1O,2.0284,63.93,-0.2628,-0.0225,0.2403,947.7375,0.12535,29.182,-1572.990615498,-1582.535027388,-1591.424947391,-1462.918634299
CC1(CC1C=O)C#C,2.9349,74.14,-0.2469,-0.0296,0.2173,1059.436,0.127504,31.224,-1616.857259652,-1625.7314919301,-1634.622039442,-1510.7185048651
CC(C)CC1CC1C#N,4.2332,87.49,-0.2839,0.0311,0.315,1618.5558,0.193235,37.239,-2113.3863060821,-2126.5665051181,-2139.014401151,-1966.5052744521
O=CCNC1CCC1=O,4.5676,74.23,-0.235,-0.0324,0.2025,1576.7084,0.145368,32.675,-1747.903729176,-1758.034234472,-1768.110146485,-1627.1615849411
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CC1(CO)C2C=CCN12,2.3808,79.74,-0.2202,0.0065,0.2267,1139.8484,0.171381,33.18,-1912.227628479,-1924.676152021,-1935.937428535,-1776.5815179851
CCC(COC)OC=O,3.0163,76.86,-0.2581,0.0054,0.2635,1469.5394,0.179305,37.145,-1945.1429855651,-1956.967765161,-1968.8226651891,-1805.5366657721
CC1(CC1)C2COC2,1.8517,74.21,-0.2418,0.0789,0.3207,1022.1831,0.177011,30.798,-1866.1609377711,-1878.7117452801,-1889.974276812,-1734.0332702401
OC12C3NC1CC23C=O,3.6124,71.9,-0.2346,-0.0174,0.2172,1023.9903,0.124175,29.341,-1583.4969986851,-1592.9240663921,-1601.813986395,-1473.891256673
CC12CC1(N)C(O2)C#N,5.7811,73.66,-0.2316,0.0057,0.2373,1132.1251,0.134479,33.376,-1667.864956226,-1677.3008090591,-1686.7837250671,-1552.446598347
Cc1c(ncn1C=O)O,2.0107,71.52,-0.2148,-0.0506,0.1642,1166.635,0.112881,29.95,-1553.2975005511,-1561.4431948801,-1569.7394913691,-1450.517173932
CC1OC2C1C=CC2O,2.9116,76.16,-0.2465,0.0086,0.2551,1115.3451,0.160293,31.151,-1858.9960400091,-1870.909925883,-1881.578833901,-1729.791936909
CCC1=CC2C3CC1C23,0.3112,87.64,-0.209,0.0243,0.2333,1191.251,0.18434,31.508,-2077.1307185891,-2090.8951285041,-2102.749401023,-1935.0884088581
C1C2CC3COC2C1O3,1.2699,73.02,-0.2356,0.0802,0.3159,864.8454,0.163784,26.787,-1858.7042483241,-1871.691174588,-1882.360082606,-1728.1340581311
CC(CO)C(C)OC=O,3.0175,76.23,-0.27,0.006,0.276,1531.7742,0.179255,38.383,-1950.8219420151,-1962.5896182921,-1974.4445183201,-1810.9081428121
CC1(OC(=N)C1O)C#N,3.3275,68.09,-0.2945,-0.0143,0.2802,1095.0439,0.110461,32.185,-1516.387421171,-1524.004752922,-1532.30167692,-1414.4115610901
CN1C(C#C)C1(C)C#N,4.7937,81.43,-0.2501,-0.0042,0.2459,1191.5574,0.132671,35.278,-1707.695462492,-1716.6675861741,-1726.149874673,-1592.9868172921
CCCOCC(=O)CO,2.9651,76.41,-0.2547,-0.0302,0.2245,1858.4407,0.178948,37.624,-1939.4157109221,-1951.2310778831,-1963.0859779111,-1800.049727076
CC1=C(C=CCC=C1)C,0.2189,95.82,-0.2029,-0.021,0.1819,1213.791,0.182577,34.768,-2108.499893499,-2121.4698770201,-2133.324777048,-1967.1936518251
CC(=O)C(O)C(=O)CO,3.2775,66.33,-0.2652,-0.0554,0.2098,1311.0518,0.131229,35.272,-1649.4161916261,-1658.0984061501,-1667.5813221581,-1535.825767464
CC1C2CCC1(O)CC2,1.2334,83.31,-0.2514,0.0732,0.3246,1053.3883,0.208328,34.624,-2182.1625475001,-2197.3168898501,-2210.357781888,-2026.3413951471
C#CC(=O)c1ccco1,3.449,77.31,-0.2465,-0.0751,0.1714,1140.8508,0.088732,27.623,-1490.1864103851,-1496.987980436,-1504.098912424,-1401.255834905
CC1=C(COC1)NC=O,4.6461,80.4,-0.213,-0.0067,0.2062,1294.5971,0.147255,32.253,-1771.9461090021,-1782.166348085,-1792.242260098,-1650.683132297
CC(C)OC1CC1C#N,5.214,81.14,-0.2598,0.0345,0.2943,1447.3053,0.168633,35.949,-1925.6845589841,-1937.2250770031,-1948.486981026,-1791.865754698
C1CC2=CCCC=CC12,0.0896,90.64,-0.2266,0.0203,0.2468,1169.6089,0.185024,31.539,-2090.5493710451,-2104.3413913561,-2116.196291384,-1948.2610777861
CC1(C)CC1C(O)C#C,1.3357,85.72,-0.2578,0.0337,0.2915,1416.7082,0.178877,39.351,-2008.7880858901,-2020.7973531321,-2032.65225316,-1868.4337753691
Cn1cc(cc1C#N)N,5.0776,83.09,-0.1988,-0.0176,0.1812,1240.5785,0.125674,31.91,-1659.387309636,-1668.034383656,-1676.924303659,-1550.896651117
CC12CC3CC1C23CO,1.6207,83.18,-0.2266,0.0668,0.2933,1108.4827,0.182591,33.863,-2006.8892436561,-2020.0324196611,-2031.887319689,-1865.1136252501
COC(C)C1CC=CC1,1.2398,87.04,-0.2285,0.0369,0.2654,1377.7398,0.205318,36.308,-2168.287696001,-2182.579213476,-2195.620105514,-2014.3239702881
Cc1c(=O)ccccn1,3.0126,85.82,-0.231,-0.0788,0.1522,1094.3113,0.125019,29.358,-1702.429406964,-1711.7021074571,-1720.59202746,-1593.6218564
C(=O)N,3.7286,21.57,-0.2543,0.0302,0.2845,145.3078,0.045279,10.89,-542.642800313,-545.536871821,-548.499969319,-510.206860103
CC1CC2CC(O)CC12,1.768,83.85,-0.2544,0.0614,0.3159,1112.5235,0.207418,34.918,-2167.0803686851,-2182.0025327051,-2195.043424743,-2011.8948829491
OCCC1(CN1)C1CN1,3.276,78.74,-0.2371,0.0657,0.3029,1418.8031,0.182983,35.312,-1894.1955298551,-1906.917019812,-1918.77191984,-1752.711075625
CN=C1CC(O)CO1,3.6213,67.74,-0.2405,0.0354,0.2759,1018.6619,0.141933,29.396,-1608.043895747,-1617.946615276,-1627.430158793,-1495.323826568
C1CC12CN(C2)C=O,4.2784,71.71,-0.2392,0.026,0.2653,1100.4521,0.142278,27.934,-1645.899003681,-1656.123635327,-1665.607178844,-1533.365304675
CC12CC3C4C1N4C23,1.9024,69.7,-0.2257,0.0762,0.3019,722.5637,0.143854,25.05,-1651.5265043931,-1662.8668470411,-1672.350390558,-1536.616428804
CC12CCN3CC(O1)C23,0.7557,77.2,-0.2137,0.0654,0.279,962.374,0.172872,30.006,-1907.425929611,-1920.5873033771,-1931.8492074,-1770.955272291
C1C(=O)CN1CCC#N,1.698,74.92,-0.2514,-0.0375,0.2139,1723.6715,0.134652,31.418,-1690.029829124,-1699.5679659241,-1709.050881932,-1575.306751217
C1C2OC3=C(ON=N3)C12,4.8778,64.14,-0.2314,-0.0458,0.1855,897.6785,0.090332,24.238,-1347.5009039291,-1355.233697336,-1362.344629324,-1256.5346892531
CC(C)(C)C(=O)C#C,2.7488,74.38,-0.258,-0.0555,0.2025,989.1757,0.149584,34.984,-1757.072263175,-1767.0371060951,-1777.113645617,-1638.2402563361
Cn1ccc(c1)CO,2.9779,72.09,-0.203,0.0387,0.2417,1097.4103,0.14297,29.547,-1668.240206608,-1678.181831695,-1687.664747703,-1555.382085449
CC12CC=CC=CC1N2,1.4296,87.08,-0.2114,-0.0309,0.1805,1086.4633,0.173133,32.128,-1973.5791834091,-1986.3489915591,-1997.610895582,-1837.6406537211
C1CC1(C2OCCO2)O,1.6277,71.71,-0.2409,0.0788,0.3196,1144.3465,0.159205,32.014,-1798.6095939211,-1810.207842768,-1820.876123277,-1669.771328568
CC1CC=CC(C1)C#N,4.1115,84.43,-0.2632,0.0015,0.2647,1240.2144,0.172558,32.94,-2003.5697210461,-2015.9410609811,-2027.202965004,-1868.4532281481
O=C1NC2COCC2N1,4.2379,67.59,-0.241,0.0598,0.3008,1008.8459,0.139839,28.129,-1672.3503905581,-1682.883756632,-1692.366045131,-1555.687054823
C[NH2+]C(C)C(=O)C([O-])=O,11.8349,71.52,-0.1963,-0.0227,0.1736,1222.9602,0.146466,34.201,-1695.8342873741,-1705.7307318131,-1715.8066438261,-1574.347289956
CC12OCC3(O)C1NC23,2.1003,71.23,-0.2305,0.0548,0.2853,966.2808,0.148112,30.702,-1708.4578859271,-1719.723555004,-1729.798839508,-1584.9785474341
CC1NC1(CO)CCO,1.1448,78.83,-0.2478,0.0657,0.3135,1495.0199,0.19286,38.587,-1979.751989442,-1992.638514266,-2005.086410299,-1832.399698553
O=CCC1COCC1=O,2.7769,69.0,-0.2476,-0.0402,0.2074,1345.087,0.134423,30.639,-1700.7357601731,-1710.3742984131,-1719.8572144211,-1586.118731287
C1CC1C#CCC(=O)N,4.2314,83.9,-0.2309,0.0356,0.2665,1902.4414,0.146577,34.744,-1800.714259107,-1810.530382394,-1820.606294407,-1681.210817638
CC1C(CC#C)C1C#C,1.1186,87.44,-0.2422,0.0454,0.2876,1328.8942,0.156001,36.967,-1916.175287598,-1926.7946224051,-1937.463530423,-1789.2308444071
CC1OC2CC(=O)C=C12,3.0546,76.58,-0.2426,-0.052,0.1906,1168.9887,0.135782,29.696,-1735.1270184271,-1745.3648277621,-1754.84774377,-1619.314584896
O=C(C#N)C1CC2CC12,4.0065,73.88,-0.2715,-0.0828,0.1888,1139.9568,0.124079,29.445,-1668.394573822,-1677.55118515,-1686.441105153,-1560.021259486
CCOC(C)(C)C#CC,0.8722,92.35,-0.2387,0.0549,0.2936,1747.7695,0.200809,41.995,-2149.208912365,-2162.0565316311,-2175.097423669,-1998.031954121
CCc1ccoc1,0.8155,62.32,-0.2185,0.0238,0.2423,799.0433,0.126187,24.173,-1508.428097015,-1517.6123187391,-1525.910497755,-1410.1877980111
OC1C2CC(OC12)C=O,1.8421,67.44,-0.2425,-0.0299,0.2126,1073.7798,0.135567,29.804,-1674.4211702581,-1684.5786584411,-1694.0609469401,-1558.591793984
O=CC(=O)C1=NCCN1,4.8002,70.99,-0.2419,-0.1084,0.1335,1294.0316,0.112664,29.009,-1526.6515858841,-1534.752099565,-1543.048396054,-1424.5834819801
OC1CC2OC(=N)C=C12,4.0784,75.41,-0.2403,-0.0355,0.2049,1130.9916,0.125177,28.946,-1614.3823641561,-1623.90544074,-1632.795360743,-1504.7057136271
CC(C(O)CO)C(C)=O,4.1218,75.54,-0.2348,-0.0037,0.2312,1439.1691,0.178952,39.415,-1946.7908241991,-1958.507672247,-1970.362572275,-1806.519972375
Cc1nc(n(n1)C)C#N,3.4504,76.29,-0.2712,-0.0544,0.2168,1198.2834,0.113397,29.666,-1547.778558896,-1555.68893735,-1563.985233839,-1445.632643876
OC1CC2(CC2)C2NC12,2.2503,78.35,-0.2329,0.0721,0.3051,1136.6183,0.172927,31.989,-1907.2621497621,-1920.0934537941,-1931.354730308,-1771.2276111971
CCC12OCC1C2(C)O,2.1056,79.07,-0.2272,0.0701,0.2973,1155.2786,0.180166,36.663,-1962.8989802291,-1975.483045715,-1987.337318234,-1821.4057408731
Cn1cc(cn1)NC=N,4.5703,81.52,-0.1954,0.0192,0.2146,1391.3102,0.137951,31.201,-1652.89635654,-1662.527992181,-1672.010908189,-1537.544514615
COC(=O)C(O)C(N)=O,5.401,62.56,-0.268,-0.0104,0.2576,1234.1049,0.122217,34.068,-1561.4846104741,-1569.582614119,-1578.472534122,-1453.3886551161
CC1CC1C(=O)CC=O,2.9499,78.94,-0.2453,-0.0371,0.2082,1448.6779,0.156444,34.43,-1874.4390364991,-1885.2096009751,-1895.878508993,-1747.793287592
CCCC12CN(C1)C2C,1.9403,90.04,-0.2201,0.0816,0.3017,1536.6832,0.217516,36.639,-2186.006667634,-2201.280236694,-2214.913497228,-2025.1328128131
CC1N2C3CC1(CO)C23,2.7087,77.87,-0.2292,0.0594,0.2887,1067.0214,0.170854,32.848,-1881.238724023,-1893.6765799121,-1904.938483935,-1745.666659591
CC(=O)NC1CC1,3.4271,61.82,-0.2378,0.0338,0.2717,894.1601,0.135915,27.6,-1513.891817878,-1523.113690142,-1532.004865163,-1410.224193533
CC1(C)CC2(CC2)C1O,1.4233,85.88,-0.2458,0.0721,0.3179,1225.8331,0.204192,38.28,-2153.6698738461,-2167.9927667711,-2181.033658809,-1998.8809737981
CCC1CC2(O)CN1C2,0.7648,81.64,-0.2254,0.0674,0.2928,1276.9024,0.195541,34.299,-2033.060761519,-2047.2430924281,-2059.690988461,-1884.0600044871
CCOC1(C)CC=CC1,0.9012,87.08,-0.2369,0.0284,0.2653,1403.1791,0.204696,36.901,-2171.974311376,-2186.323559679,-2199.364451717,-2017.738874266
CN=C1ON=NC=C1N,4.356,78.62,-0.2306,-0.0652,0.1655,1121.9409,0.110886,31.658,-1446.434600378,-1454.173668875,-1462.470592873,-1344.043956848
CC(=NO)C1NCC1O,1.6707,76.24,-0.2372,0.0054,0.2426,1320.843,0.15826,35.12,-1719.484474075,-1730.421328436,-1741.090236454,-1591.037146829
CC1NC1CC#CCO,2.002,85.73,-0.2407,0.0372,0.2778,2194.7288,0.1693,36.67,-1888.1588932751,-1899.3097282051,-1910.571004719,-1755.760769365
CC1CC(=NO)C1C#N,4.1357,76.92,-0.2639,-0.0172,0.2467,1254.0833,0.134538,33.032,-1666.534009637,-1675.910876624,-1685.393792632,-1551.9144707151
CC1(CN2CC12)C1CC1,1.5987,85.26,-0.2281,0.0813,0.3093,1220.0299,0.194764,34.093,-2063.222609113,-2077.392389842,-2089.840285875,-1914.677423615
COC1(C)C2CN2C1=O,2.9036,71.72,-0.2327,-0.0169,0.2157,1041.8355,0.145608,32.978,-1729.3131475421,-1739.663280988,-1749.739193001,-1607.230016574
CC(N)(C#N)C(N)=O,2.0231,61.81,-0.26,0.0023,0.2622,887.9612,0.118061,32.139,-1454.525073915,-1462.253474759,-1470.551026266,-1354.418563145
CC12CC=CC1OC=N2,1.5606,75.55,-0.2468,0.0056,0.2524,949.7315,0.149717,29.091,-1823.8216505231,-1835.2310191611,-1845.306931174,-1700.7702731681
CC#CC12NC3C1OC23,1.6944,80.25,-0.2353,0.0207,0.256,1322.6839,0.122943,29.507,-1584.649732718,-1593.8050890281,-1602.695009031,-1477.020644056
CCC(COC)C#C,1.0148,78.24,-0.2578,0.0556,0.3134,1343.7674,0.174014,35.426,-1864.0355647881,-1875.4850940021,-1886.747625534,-1732.6320426431
CC(C)C(O)(CO)C#C,1.9535,80.22,-0.2579,0.0235,0.2814,1224.8655,0.17851,40.791,-1965.1109494541,-1976.911883708,-1988.766783736,-1824.440374397
CC1N=COC(=O)C1N,1.411,69.46,-0.2521,-0.0307,0.2214,1060.1375,0.136902,31.384,-1662.548699978,-1672.379883481,-1681.8627994891,-1546.460162487
CC1CC2=C(NN=C2)O1,2.8557,74.03,-0.2006,0.0411,0.2418,1132.5555,0.139006,28.673,-1699.696605269,-1710.1245498311,-1719.607465839,-1583.4656232351
CC1C2C3C2C2(CC2)N13,1.5637,82.46,-0.2197,0.0894,0.3092,1000.7543,0.171415,31.278,-1919.0605739801,-1932.1014660181,-1943.363370041,-1782.7919745581
c1coc(c1CC=O)N,1.9602,73.92,-0.1875,-0.0266,0.161,1150.743,0.124021,31.106,-1647.334744273,-1656.2748649961,-1665.164784999,-1538.43243985
CC(CC(C)=NO)C=O,2.2931,80.09,-0.2458,-0.0244,0.2214,1632.0071,0.166441,37.996,-1861.337276088,-1872.1693364461,-1883.431240469,-1728.6737158711
OC1CC1(O)C1CO1,2.3748,61.17,-0.2358,0.0655,0.3013,955.9064,0.128933,29.496,-1503.3270763541,-1512.6832355441,-1521.5737830561,-1396.071355547
OC12C3CC1CCC23,1.3291,70.02,-0.236,0.076,0.3119,783.9764,0.156043,27.194,-1749.104781402,-1760.9690940651,-1771.045633587,-1627.932793502
[NH3+]C1CC2(OC12)C([O-])=O,16.9659,68.21,-0.1689,-0.0297,0.1391,1156.3311,0.123727,30.069,-1517.7848837141,-1526.9214147541,-1535.8107072481,-1408.695581609
OC1CC(C1)C#N,3.4877,57.94,-0.2768,0.0312,0.308,807.4133,0.113854,24.798,-1376.379495618,-1384.526444965,-1392.231627976,-1284.538533396
Cn1cc2c(n1)CCN2,2.0331,81.34,-0.1827,0.0263,0.209,1187.2109,0.151278,29.474,-1760.940228651,-1772.069100766,-1782.145012779,-1638.004940461
CC(=O)N1CC1CC#N,6.6323,74.17,-0.2583,-0.006,0.2523,1277.4143,0.134236,32.709,-1699.08729403,-1708.2708882451,-1717.753804253,-1584.859948233
N=C1OC(C=O)C1C#C,3.1905,69.31,-0.2657,-0.0442,0.2216,1077.4605,0.098266,30.011,-1473.4250174861,-1480.5698349601,-1488.273135444,-1378.277082834
CC1OC2(CC2)C11CC1,1.5548,82.92,-0.2199,0.0822,0.3022,1147.7877,0.180961,34.6,-2011.0339406011,-2024.144486138,-2035.999386166,-1869.353076054
CCC12CC1OCC2,1.4673,73.88,-0.2238,0.0859,0.3097,1007.1539,0.178104,30.234,-1885.1349274041,-1898.0019994491,-1909.264530981,-1751.715218842
CC1(O)CC1(C)C1CN1,2.9984,82.29,-0.2302,0.0698,0.3,1234.9135,0.192241,38.258,-2024.6747312431,-2037.9264663051,-2050.374362338,-1876.689283773
O=CC12CC1C(=O)N2,3.4319,60.91,-0.2577,-0.0478,0.2099,861.0392,0.094411,25.663,-1347.7512800201,-1354.8703696251,-1361.981929122,-1260.293468163
C#CCOC(=O)CCO,0.0824,72.45,-0.2711,0.0087,0.2798,1919.7054,0.132068,35.123,-1677.7770883901,-1686.3551364201,-1695.8380524281,-1565.0137210901
O=CC1C2CC1(O2)C#N,4.7139,67.39,-0.2675,-0.0602,0.2073,1024.6504,0.099541,27.904,-1459.5740113291,-1467.215815931,-1474.919116415,-1363.7245216151
CC1C(=O)CC=C1C#C,2.1687,83.87,-0.2395,-0.0311,0.2084,1215.8374,0.134053,32.791,-1793.7420066081,-1803.331599146,-1812.813887645,-1679.03838148
CC12C3C4OC(=NC14)N23,4.1588,67.33,-0.2177,-0.0692,0.1485,811.494,0.110718,27.146,-1455.1011271771,-1464.2997816081,-1472.5960780971,-1351.053859887
c1c(=O)onc(n1)N,4.5473,56.46,-0.249,-0.1017,0.1474,833.8634,0.072729,23.949,-1124.348035876,-1130.058995285,-1135.983935263,-1049.104686704
CC1(COC(=N)O1)C#C,4.2292,72.14,-0.2556,0.016,0.2716,1086.3658,0.122872,31.705,-1616.846591999,-1625.742787092,-1634.6320795861,-1507.909147072
CC1(CC2(O)CC12)C=O,3.6093,76.12,-0.2443,-0.0187,0.2256,1193.0328,0.156827,34.461,-1848.1834324301,-1859.3781929901,-1870.0471010081,-1719.701592189
OC1C2C3CN2C3C1O,2.823,70.8,-0.2443,0.0615,0.3059,970.4034,0.15025,28.575,-1704.4844989391,-1716.1492637401,-1726.225175753,-1580.869618502
O=CC1C2OCC(=O)C12,2.9217,67.17,-0.2545,-0.0488,0.2057,1072.0348,0.111482,28.179,-1562.7961042841,-1571.26998582,-1579.566909818,-1460.438091222
CC1CC2OCC12,1.8353,63.16,-0.2378,0.0788,0.3165,689.8569,0.149291,24.781,-1591.33772364,-1602.368704351,-1611.852247868,-1479.4603990481
CC1(O)CCC(=O)C=C1,3.8695,78.89,-0.2378,-0.0553,0.1825,1188.9816,0.158652,33.912,-1887.3807821151,-1898.770697974,-1909.439605992,-1758.6259754591
C(CC(=O)N)CO,4.6,57.85,-0.2448,0.0347,0.2796,1158.8734,0.135165,29.83,-1469.748442255,-1478.344060537,-1487.235235558,-1366.720249581
CC(C)OCC1CCC1,0.8691,90.81,-0.2455,0.0866,0.3321,1906.134,0.227524,38.875,-2284.2657919081,-2299.809189838,-2314.036073886,-2118.043050371
N=C1NC(=N)C(O1)C#C,0.5897,72.52,-0.2527,-0.003,0.2497,1102.8107,0.101189,29.688,-1447.485050444,-1454.922914621,-1462.626842614,-1351.462368246
C#CCc1[nH]ncn1,2.8056,63.47,-0.2603,0.0109,0.2712,955.095,0.097105,24.953,-1349.065283866,-1356.257164515,-1363.368724012,-1261.760584205
CC1(C)C2CC(=O)CN12,2.2131,78.66,-0.2242,-0.0225,0.2017,1151.9049,0.169918,33.852,-1933.1412484311,-1945.4303846871,-1956.69228871,-1797.6538977141
CC1CC11NC(=O)C=C1,4.6864,81.79,-0.2296,-0.0263,0.2033,1200.3874,0.14792,32.021,-1825.510277242,-1836.2463287231,-1846.322240736,-1703.334902451
CC1(NC11COC1)C=O,2.1984,73.4,-0.2523,-0.0446,0.2077,1125.4706,0.145791,32.298,-1726.810014141,-1737.2065832531,-1747.282495266,-1604.869955225
c1c(=O)cn[nH]c1N,6.4501,64.76,-0.2187,-0.0318,0.1869,868.6108,0.098105,25.675,-1319.8290120471,-1327.160827203,-1334.2723867,-1231.462567158
OCC1CC(CO1)C=O,1.2733,72.12,-0.2525,-0.028,0.2246,1434.1702,0.158879,32.508,-1815.6778387211,-1826.863814155,-1837.5327221731,-1688.05568581
C1NC1C1=CNC=C1,0.7409,71.5,-0.1963,0.0498,0.2461,986.7475,0.133549,26.362,-1593.244095982,-1603.142422948,-1612.03297046,-1485.8848361901
C#CCOC=NCCO,4.4389,79.65,-0.2492,0.0052,0.2544,1996.4085,0.144605,35.291,-1716.1360860511,-1725.745758877,-1735.821043381,-1596.311359974
OCC12OCC1N1CC21,1.4183,70.14,-0.2323,0.0444,0.2768,1015.2446,0.147776,30.391,-1691.7931294141,-1702.9188639841,-1712.994775997,-1568.8666263501
CC(C)OC(=O)CC#N,5.6639,73.83,-0.2914,-0.0051,0.2863,1624.2279,0.144666,35.163,-1787.2140304811,-1796.810525618,-1806.8864376311,-1667.118220516
CC1(C)CC2COC1C2,1.525,83.68,-0.2356,0.0785,0.3141,1055.6615,0.20785,33.944,-2177.8867011741,-2193.1772129771,-2206.218105015,-2021.9563622551
CN(C=N)c1ccoc1,1.4645,79.83,-0.1989,0.0151,0.2139,1297.3664,0.137177,30.827,-1702.268137151,-1712.096183109,-1721.578471608,-1587.132158322
C1NC11C2C3C4C3N2C14,2.7603,74.69,-0.2224,0.0686,0.291,909.3901,0.138477,25.972,-1656.431114737,-1667.6892537061,-1677.172169714,-1539.184195632
O=C1C=CC2C3CC12N3,4.0071,75.35,-0.2354,-0.062,0.1734,926.0879,0.126453,26.404,-1623.247183799,-1633.4335373961,-1642.323457399,-1512.9700071571
CC1C(O)C1NCC#N,5.6494,76.88,-0.2302,0.0262,0.2564,1487.3933,0.158281,35.419,-1799.1028159951,-1809.751643725,-1820.420551743,-1671.590477159
C1CCC(C1)CCC#N,4.3767,86.8,-0.311,0.0388,0.3497,1808.9672,0.195931,34.207,-2128.969864588,-2142.5773972531,-2155.024665777,-1982.388154751
CC1COC1C(N)=O,2.6686,63.71,-0.2349,0.0274,0.2624,913.2487,0.142037,30.15,-1612.7903738231,-1622.6598353751,-1632.143378892,-1499.679994046
CC1(C=O)C2CCC12,3.2668,73.23,-0.2464,-0.0143,0.2321,956.7786,0.153364,29.305,-1754.501986311,-1765.6170532281,-1775.69359275,-1634.459514611
CC(=O)CC(O)CC#N,6.652,73.45,-0.2651,-0.0333,0.2317,1578.6456,0.144158,35.895,-1772.4355660221,-1781.910324413,-1791.985608917,-1652.3121456611
COC1C2COC2C1=O,3.1455,68.98,-0.2246,-0.0432,0.1813,1090.2516,0.13467,30.111,-1656.3884441251,-1666.210842502,-1675.693131001,-1541.12445346
OC12CC=CC1NC2=N,2.7085,74.63,-0.2323,0.0094,0.2417,983.9248,0.136665,30.981,-1688.6574669411,-1698.708906103,-1708.191822111,-1572.628542805
O=CNCC1OC1C#C,2.3857,73.92,-0.2564,0.0088,0.2651,1543.478,0.122285,32.35,-1601.965843573,-1610.395799479,-1619.285719482,-1494.602191218
CCOC(=N)C(O)C#C,1.699,75.59,-0.2592,0.0203,0.2796,1464.3625,0.144413,36.525,-1729.2045884851,-1738.710722326,-1748.786634339,-1608.7617660431
C#CCc1ccc(o1)N,1.4752,78.81,-0.184,0.0311,0.2151,1316.0374,0.123615,32.386,-1671.535256367,-1680.277711755,-1689.167631758,-1563.3382720601
O=C1CNC1C#CC#N,6.3182,79.94,-0.2687,-0.0592,0.2095,1564.5509,0.088568,28.721,-1419.2565580791,-1425.664679987,-1432.775611975,-1330.7890842411
Cc1c[nH]c(c1N)CO,1.1373,81.14,-0.1782,0.0394,0.2176,1320.2732,0.159531,36.048,-1833.85112687,-1844.494934528,-1855.163842546,-1706.1128847941
CC1(C)CC1CO,1.3945,68.29,-0.2565,0.0789,0.3355,934.2472,0.169894,31.481,-1730.720650229,-1742.212850055,-1752.883013091,-1606.7462071351
C1Cn2c(noc2=O)N1,7.0446,63.06,-0.2347,0.0252,0.2599,984.8581,0.104311,25.472,-1414.444191558,-1422.623771373,-1430.327699366,-1317.162726306
NC(=O)C1NCCC1=O,2.5111,69.56,-0.2324,-0.0341,0.1983,1153.3575,0.136926,31.311,-1673.15862215,-1683.056321607,-1692.538610106,-1557.329873385
N=COCC1=CNN=C1,1.4283,72.12,-0.2482,0.0102,0.2585,1359.128,0.126328,28.89,-1583.865973977,-1592.918418811,-1601.808338814,-1475.801394069
C1C2C=C3C=C1C1C3N21,1.2777,115.93,-0.1658,-0.1282,0.0376,1066.3108,0.12376,28.254,-1683.2420642711,-1693.0280671261,-1701.917987129,-1573.6294196601
CC(=NO)CC1(CC1)C,0.5742,85.85,-0.2397,0.015,0.2546,1473.5062,0.191521,38.742,-2025.3938565571,-2038.3789002941,-2050.826796327,-1878.2348384401
CCCC1C2OCC12C,1.7335,86.64,-0.2278,0.0766,0.3044,1567.1488,0.204632,36.617,-2142.3985571881,-2156.6524241231,-2169.693316161,-1988.4555392721
C#CC12CC=CC1N2,2.031,72.48,-0.2329,-0.0019,0.231,857.5268,0.119538,26.771,-1543.765011332,-1552.8701669221,-1561.167718429,-1442.8220310651
CN1C(=N)C=C(C)C1=O,2.6492,80.44,-0.2508,-0.071,0.1798,1155.8405,0.136257,31.951,-1734.89923266,-1744.370853506,-1753.853769514,-1619.701757949
CCC(COC=N)C#N,4.476,78.47,-0.269,0.0142,0.2832,1581.5828,0.157843,35.208,-1823.753879551,-1834.209434509,-1844.878342527,-1696.783708491
OCC1C2OC1C1NC21,0.9841,70.54,-0.2342,0.0762,0.3104,1089.2995,0.149103,29.482,-1696.6023583901,-1707.942701038,-1718.018613051,-1573.542195909
CCC12CCC1OC2,1.8797,74.02,-0.2378,0.0663,0.3041,972.5132,0.177347,30.165,-1870.726065746,-1883.5096790941,-1894.771583117,-1737.5391630231
CC1(O)C2C=CC(=O)C12,4.4648,75.65,-0.2333,-0.0515,0.1818,1044.0261,0.135197,31.525,-1747.0641221341,-1757.1186988411,-1766.60098734,-1631.101086443
NC(=[NH2+])C(O)CC([O-])=O,6.788,66.59,-0.2548,0.0072,0.2621,1398.9251,0.135354,34.198,-1618.9437270771,-1628.182542084,-1637.665458092,-1503.719896988
Cc1c(cc(cn1)O)O,2.3516,76.4,-0.2154,-0.0122,0.2032,1179.0662,0.124559,31.425,-1667.23493719,-1676.318129965,-1685.208049968,-1557.788582464
O=C1C=CCC2NC12,3.9341,67.66,-0.2346,-0.0472,0.1874,810.3607,0.121276,24.806,-1530.965710259,-1540.3074367421,-1548.604988249,-1429.7020728931
CCc1c(oc(n1)N)N,2.6556,76.42,-0.1957,0.0352,0.231,1294.1488,0.148473,34.366,-1730.610208645,-1740.787777116,-1750.86306162,-1608.479386993
OC12CC3(C1)CCCC23,1.2585,82.27,-0.2517,0.0808,0.3324,1082.4208,0.184748,31.861,-2005.66309107,-2019.5115871911,-2031.366487219,-1862.983232195
OC12CN3CC=C(C1)C23,2.4687,76.8,-0.205,-0.0133,0.1917,934.0196,0.148881,29.244,-1751.066374536,-1762.675918545,-1772.751830558,-1627.502949837
CN1CC2OCC12,2.0956,61.15,-0.2122,0.0744,0.2866,695.9037,0.1372,24.011,-1463.569361132,-1473.759479783,-1482.650654804,-1357.874255208
CCCC(C)C(O)CO,2.4367,85.76,-0.2548,0.0633,0.3181,1923.7497,0.226902,42.043,-2240.448720965,-2255.4380284481,-2269.6649124961,-2074.1249504791
CC(CC#N)C(N)=O,4.9191,65.39,-0.2628,0.0112,0.274,1138.2771,0.129429,31.78,-1576.1149828091,-1584.5430561881,-1593.4336037,-1470.53596605
CC1(CNC(=O)OC1)C,5.2825,74.97,-0.2499,0.0523,0.3022,1170.8719,0.171677,34.206,-1913.084805773,-1925.1938469461,-1936.455750969,-1777.5817673311
CC(C)n1ncnn1,2.9705,65.77,-0.2846,-0.0193,0.2653,925.9297,0.131612,26.99,-1490.281791753,-1499.70258437,-1508.593131882,-1383.6611100541
O=C1CC23CC=CC12N3,2.6389,74.05,-0.2331,-0.0198,0.2133,936.4532,0.125827,27.382,-1656.0169587971,-1665.98619428,-1674.876114283,-1545.9976883541
N#CC1C2C3N=CN1C23,4.416,67.79,-0.2557,-0.0303,0.2253,863.623,0.103184,24.876,-1470.899293761,-1479.3719202791,-1487.075848272,-1373.696267134
C1C2C1C13CCC21CO3,1.7219,76.89,-0.2233,0.059,0.2823,895.9766,0.16077,28.858,-1850.8986638731,-1863.5404601871,-1874.209368205,-1720.826088317
C#Cc1cocc1N,1.5644,68.85,-0.2025,-0.0046,0.198,891.952,0.095766,27.488,-1394.462422471,-1401.487385726,-1408.598945223,-1307.00712065
O=C1NC2C3CC(O1)C23,5.1527,67.38,-0.2419,0.0545,0.2964,920.2242,0.127569,26.431,-1636.287448328,-1646.43301384,-1655.322933843,-1525.8966925571
CC1C2C3CC2C13C#N,4.2362,81.4,-0.2964,0.0207,0.3171,1055.6425,0.148369,29.973,-1819.2590325841,-1830.4494005811,-1840.524685085,-1696.726605172
CC12OCC=CC1C2O,1.8773,76.8,-0.2141,0.0066,0.2207,1004.7185,0.158883,32.971,-1850.1613407981,-1861.758962136,-1872.427870154,-1720.9628852791
CCC1OCCOC1=N,2.6495,77.35,-0.254,0.0177,0.2717,1263.5534,0.171604,33.068,-1883.2429877691,-1895.436115148,-1906.698019171,-1748.119592272
NC1=C(F)ON=NC1=N,1.9997,80.11,-0.1842,-0.1062,0.078,1105.5542,0.072933,31.915,-1190.717780279,-1195.708986865,-1202.226922848,-1108.14324346
C1NC11CC2CC2C=C1,1.3772,85.22,-0.2145,0.0145,0.229,1083.5045,0.173996,30.663,-1963.549707062,-1976.682842923,-1987.944746946,-1827.388411679
C#CCOC(C#C)C#C,1.3165,80.57,-0.2655,-0.0054,0.2601,1490.0412,0.106973,35.216,-1576.5799669781,-1583.70093911,-1591.997235599,-1476.333521701
N#CC1CNC=N1,5.5376,55.11,-0.2474,0.0016,0.249,692.608,0.092822,21.259,-1214.147711321,-1221.060977974,-1227.580168975,-1134.782255528
OCC1(OC1C#C)C#N,4.5782,70.2,-0.2854,-0.0245,0.2609,1197.9012,0.097883,32.105,-1461.6002378901,-1468.359764838,-1476.063065322,-1366.7102094371
CC1(O)C2C=CC1C2O,2.6911,75.94,-0.2291,0.0132,0.2422,990.3747,0.159189,32.998,-1840.7461957621,-1852.68267196,-1863.351579978,-1710.993649796
CC12CCOC(O1)C=C2,2.23,74.3,-0.2504,0.0011,0.2515,947.6153,0.161064,30.167,-1868.5216266291,-1880.848413425,-1891.517321443,-1738.50113432
OCC(O)C(O)CC=O,3.9339,69.16,-0.2484,-0.0175,0.2309,1667.5207,0.155357,37.441,-1756.6756774871,-1766.835048197,-1777.503956215,-1629.6521681621
C1CC(C=C1)(C=O)C=O,2.6239,75.3,-0.2391,-0.0469,0.1921,1090.7688,0.13421,30.985,-1753.9121278511,-1763.5343508571,-1773.017266865,-1639.4820966471
CN(C)c1c[nH]cn1,2.8167,71.87,-0.1742,0.0403,0.2145,975.0639,0.143699,29.194,-1620.075753313,-1630.203121064,-1639.686664581,-1506.181614795
c1[nH]c(c(n1)OC=O)O,5.2705,62.43,-0.211,0.0023,0.2133,1210.9601,0.08935,28.328,-1367.2140991641,-1373.740820273,-1380.851752261,-1277.875642834
OC(CC=O)C#CC#C,2.9712,85.51,-0.2499,-0.0416,0.2083,1924.2985,0.108134,34.469,-1576.0735672151,-1583.1424561,-1591.4393800981,-1475.972704026
CCCC1(C)CC(C)C1,0.1119,96.68,-0.2723,0.0811,0.3534,1733.8155,0.250688,41.6,-2472.6301885101,-2489.7404764131,-2505.152724962,-2292.760381241
OC1C2C3NC3C12C=O,3.4536,71.01,-0.2329,-0.025,0.2079,1023.667,0.123953,29.068,-1574.189157688,-1583.761807483,-1592.651727486,-1464.418380809
OC12CN(CC1)C2C=O,3.3222,71.51,-0.2368,-0.0324,0.2044,999.9138,0.147845,30.794,-1728.129665568,-1739.0351444791,-1749.111056492,-1605.6279860971
CC(=O)N(C)CCCO,3.02,80.28,-0.2337,0.0325,0.2662,1784.1747,0.191995,39.095,-2016.7160345961,-2029.1344377061,-2041.582333739,-1870.63570445
CCC1OC(=O)NC1C,4.9401,75.28,-0.2586,0.0541,0.3128,1281.8806,0.171621,33.932,-1917.7610028411,-1929.83490351,-1941.0961800241,-1782.530303305
CC1C(O)CC(=O)C1=O,5.1194,68.82,-0.2298,-0.0838,0.146,1088.3742,0.134215,32.487,-1709.1481458271,-1718.7346008201,-1728.216889319,-1593.8182667171
CC1OC1C#CCC#C,1.5735,83.37,-0.2518,0.0192,0.271,1719.3471,0.132376,34.657,-1734.341377159,-1743.258280049,-1752.741196057,-1621.692216497
N#CC12CN1C1CC1C2,4.9225,76.17,-0.2574,0.0118,0.2692,1057.4033,0.137989,28.643,-1723.230075296,-1733.84501754,-1743.327933548,-1606.717341721
CC1=CC2=C(ON=N2)O1,4.405,76.74,-0.2135,-0.0771,0.1365,1167.1375,0.088318,28.177,-1407.0602931551,-1413.6987108661,-1420.8096428541,-1317.5034636931
CCC(C)(CC#C)C=O,2.2755,84.49,-0.2448,-0.0237,0.2211,1357.624,0.178032,39.459,-2028.1442285041,-2039.9734006631,-2051.827673182,-1888.0409215831
N=C(C#N)N1CCC1=O,4.6317,70.77,-0.2817,-0.0734,0.2083,1156.3422,0.101382,28.552,-1472.429788212,-1479.749680697,-1487.452981181,-1376.739685784
CC(CCO)N(C)C=O,2.6621,80.11,-0.2409,0.031,0.2718,1539.7878,0.192002,38.936,-2013.861496155,-2026.417323736,-2038.865219769,-1867.296101552
CC(=O)CC(=O)NC,2.3568,67.22,-0.2424,-0.0308,0.2116,1181.8644,0.139912,31.946,-1637.790332383,-1646.959493891,-1656.443037408,-1526.105653054
CCOC(C#N)C(N)=N,4.6101,75.2,-0.2536,-0.0022,0.2515,1397.6346,0.146196,35.789,-1708.658688807,-1718.2558114531,-1728.331723466,-1587.784767682
CC1(CCC1)CO,1.3245,67.08,-0.2629,0.0738,0.3367,798.4342,0.171027,29.89,-1731.903504694,-1743.7866426271,-1754.456805663,-1607.383756279
Cc1ccccc1,0.325,69.91,-0.2361,0.0045,0.2407,716.7466,0.127387,23.31,-1586.962730892,-1596.355913113,-1604.654092129,-1489.401396626
CCCC(=O)C(O)CC,2.8225,83.54,-0.2614,-0.0232,0.2382,1855.6198,0.202671,39.801,-2133.5500527791,-2146.944232384,-2159.9851244221,-1980.862052863
CC1CCC=CC1CO,1.374,86.91,-0.2323,0.0321,0.2643,1312.0675,0.206921,36.253,-2173.303375438,-2187.8835470531,-2200.924439091,-2018.4297616751
OCCC12CC3C(C1)C23,1.0763,81.8,-0.2437,0.08,0.3237,1356.427,0.18302,32.881,-2003.158075142,-2016.513976698,-2028.368876726,-1861.5198812071
ON=C1CC2C3CC2C13,1.0205,80.66,-0.2341,0.0169,0.251,1143.9897,0.1495,28.76,-1754.255375274,-1765.8467215221,-1775.922633535,-1631.0320604531
OC1C2CCC2=CC1=O,3.2446,76.76,-0.2354,-0.049,0.1864,1055.0145,0.137102,29.358,-1737.5071600641,-1747.867961163,-1757.350877171,-1621.6187979441
O=C1CC2OC1OC2=O,2.6417,56.82,-0.2653,-0.0503,0.2151,893.8104,0.090353,24.588,-1413.8348803191,-1421.388206152,-1428.4991381401,-1323.380085478
CC12OC3(C)C1C(O)C23,2.299,75.71,-0.2228,0.0739,0.2967,1075.5044,0.156774,33.795,-1812.507035744,-1823.979155282,-1834.6480633,-1683.398314012
C1COCC(=N1)OC=O,3.6194,68.54,-0.2519,-0.0261,0.2259,1348.4535,0.124423,28.992,-1590.8093610621,-1599.927694341,-1608.8176143441,-1481.8166953431
CC12CC(C)(C1)C1NC21,1.4273,85.7,-0.2222,0.0879,0.3101,1081.4259,0.19532,33.893,-2078.21568165,-2092.6810191181,-2105.128915151,-1928.7806883901
CC1NC(C=O)C1C#N,5.317,73.59,-0.2532,-0.0444,0.2088,1211.8951,0.135007,32.077,-1688.31923959,-1697.754464914,-1707.236753413,-1573.532155765
COC12CC1N=COC2,1.617,72.07,-0.2291,0.0142,0.2433,1061.2581,0.148121,30.713,-1736.874630992,-1747.7204965481,-1757.796408561,-1614.3930318091
Cn1c(ncn1)N(C)C,3.333,78.4,-0.2162,0.0237,0.2399,1158.7733,0.160641,32.777,-1777.520898958,-1788.656046163,-1799.324954181,-1648.618000178
c1nc(c(c(=O)o1)N)N,3.5387,69.97,-0.206,-0.0394,0.1666,1025.0768,0.103123,29.305,-1445.775088419,-1453.362299738,-1461.066227731,-1348.877658675
CCC1C(O)CN1C=O,3.9173,77.85,-0.2398,0.0222,0.2621,1343.3076,0.169689,35.061,-1881.4922376591,-1893.088603979,-1904.3505080021,-1747.188996425
CCC1(C)CC(O1)C=O,2.188,79.02,-0.2414,-0.0294,0.2119,1396.7027,0.179294,36.326,-1989.415000533,-2001.7612401081,-2013.616140136,-1849.0606900121
CCOC1C(C)C1OC,1.3808,83.81,-0.2263,0.0748,0.3011,1467.4771,0.202682,38.799,-2090.1967109871,-2103.7408652431,-2116.781757281,-1936.889987197
CC1C=CCC2OC12,1.7026,72.72,-0.2426,0.0251,0.2677,873.7587,0.155122,27.907,-1764.402823313,-1775.924516062,-1786.001055584,-1643.831361526
CC1=CCC2(CO)OC12,1.9314,76.92,-0.2365,0.0073,0.2438,1284.2665,0.158399,33.174,-1857.2766653491,-1868.6446183931,-1879.3135264111,-1728.8362407021
COC1CC11CC2OC12,1.1251,75.9,-0.2353,0.0833,0.3186,1151.3554,0.15789,31.935,-1813.453946825,-1825.0559607261,-1835.724868744,-1684.7662836321
CC1CCC(C)(C)C1=O,2.5171,85.07,-0.2312,-0.0122,0.219,1223.04,0.204703,37.761,-2197.3482653,-2211.5789144021,-2224.61980644,-2042.8888074771
CCC#CCCC=O,2.8598,79.25,-0.245,-0.0257,0.2194,2013.2627,0.150915,32.787,-1757.045907797,-1766.8394407601,-1776.915980282,-1640.0675625441
N=C1OCC2C3CC1N23,3.6694,72.59,-0.2436,0.0141,0.2576,934.8111,0.139436,26.925,-1667.721884174,-1678.610420342,-1688.09333635,-1550.749814011
COC1C2(C)CC1(C)C2,0.9793,87.56,-0.2409,0.0867,0.3276,1248.634,0.204154,37.207,-2136.992567153,-2151.2828296101,-2164.323721648,-1982.4477681061
CC1C=CCC(=O)C1=O,4.1998,74.38,-0.2356,-0.0759,0.1597,1083.338,0.135015,31.234,-1760.8762227331,-1770.6044947601,-1780.0874107681,-1646.2196607801
C1COCCC1OC=O,3.4699,73.71,-0.2652,0.0076,0.2729,1484.6526,0.160014,31.11,-1831.4653376521,-1843.0127582701,-1853.681666288,-1703.4321663461
CC1(CCC1C#C)C#N,3.9862,82.63,-0.2727,0.0133,0.286,1175.1504,0.146241,34.345,-1838.2330222171,-1848.4764791331,-1858.552391146,-1716.7711251591
CC(CO)C#CC1CC1,1.4422,90.7,-0.2289,0.0542,0.2831,2057.3362,0.180716,37.625,-2012.794730855,-2024.794585462,-2036.64948549,-1873.728068802
CC(OC=N)C(=O)C=O,2.7865,69.03,-0.2573,-0.112,0.1453,1342.5904,0.120324,33.176,-1578.7586782261,-1586.816521295,-1595.7064412981,-1471.208028189
CC1(CN1)C1CC2CN12,1.5246,81.3,-0.2244,0.0765,0.3009,1121.0293,0.183585,33.103,-1944.6616861621,-1958.0464531321,-1969.900725651,-1802.2748739901
CCC(O)(C=O)C#CC,3.5632,82.27,-0.2446,-0.0329,0.2117,1491.3588,0.154001,38.691,-1852.31871674,-1862.067696564,-1872.736604582,-1726.483709461
CCc1c(nn[nH]1)CC,4.5354,81.98,-0.2378,0.0059,0.2437,1352.6428,0.171629,33.89,-1891.0291194411,-1902.8463689291,-1914.108272952,-1756.9436238301
CC1CCC2(CO2)C1,1.8806,74.67,-0.2538,0.0766,0.3303,1056.6234,0.177612,30.409,-1890.29556142,-1903.1400431411,-1914.402574673,-1757.1783121961
CC12CC1C1C(CO)C21,1.1722,82.73,-0.2036,0.0768,0.2804,1319.4297,0.181666,34.817,-1984.6183217371,-1997.6811765901,-2009.535449109,-1843.0635864991
CC(O)C(=O)NC(N)=O,6.0503,67.42,-0.2623,-0.0169,0.2455,1451.4647,0.134346,35.297,-1629.859873641,-1638.750421153,-1648.233337161,-1515.3608164471
OCC1(O)C2NC1C2O,1.9359,68.09,-0.2434,0.0502,0.2937,1100.5353,0.148229,32.207,-1646.7436307951,-1657.713115624,-1667.789027637,-1523.597499581
N=C1OC(C#N)C2NC12,4.6158,68.08,-0.273,-0.0086,0.2644,1041.9643,0.102686,26.948,-1446.432717851,-1454.3625490841,-1462.066477077,-1349.7637013831
COC1CC2CCC12C,0.9569,86.03,-0.2412,0.0813,0.3225,1247.4117,0.205162,35.843,-2146.046894514,-2160.590043098,-2173.630935136,-1991.42491186
CCC1OCC(C)C=C1,1.021,88.59,-0.242,0.0219,0.2639,1389.2756,0.206079,36.061,-2175.3572123951,-2189.879025673,-2202.919290202,-2020.792960569
CC(CC#N)OCC#N,3.6067,72.86,-0.2956,0.0012,0.2967,1358.5573,0.134046,33.839,-1701.362641664,-1710.28832968,-1719.7712456881,-1587.5714146221
c1cc(oc(=O)c1N)N,3.9688,77.53,-0.178,-0.027,0.151,1125.7049,0.113904,31.147,-1555.426638588,-1563.7179150051,-1572.014839003,-1452.222115885
CC1CC11CNC(=O)C1,3.9412,79.68,-0.235,0.0387,0.2738,1308.0691,0.171939,33.174,-1951.710494759,-1964.0335165011,-1975.295420524,-1816.4728926241
O=C1NN=NC(=C1)C#C,1.529,74.69,-0.2647,-0.095,0.1698,1131.5342,0.077801,26.755,-1308.429683553,-1314.586801861,-1321.104737844,-1225.038757525
CC1(C)C2CC2OC1=O,4.0372,74.04,-0.2652,0.0116,0.2768,1018.8408,0.158922,32.593,-1886.0253626751,-1897.6631445891,-1908.3320526071,-1756.9078558171
OCC(O)(C=O)C#C,1.4739,60.46,-0.2544,-0.0508,0.2036,905.7532,0.103856,30.718,-1384.960681193,-1392.077260762,-1399.781188755,-1291.630012605
O=C1NC2C3NC2C13,2.18,60.92,-0.2314,0.0046,0.236,745.3909,0.110226,22.68,-1387.396671131,-1396.3487145251,-1404.053270027,-1291.882898732
CC(C)(C#CCO)OC,1.1517,85.4,-0.2453,0.033,0.2782,1819.2852,0.177651,40.471,-1955.6713315671,-1966.9802987651,-1978.834571284,-1817.067771156
C1COc2c1n[nH]n2,1.9793,58.82,-0.2252,-0.0049,0.2202,757.5328,0.099264,22.141,-1296.748603518,-1304.505869776,-1311.617429273,-1208.3620783411
NC1C2NC2C=C1C#N,4.7509,76.95,-0.2424,-0.0522,0.1902,1086.5055,0.127045,29.438,-1621.522789067,-1630.941699157,-1639.83161916,-1511.829195795
O=C1NN=NC=C1,1.0953,51.07,-0.2632,-0.0857,0.1775,584.2627,0.069139,18.61,-1028.957255241,-1034.656919488,-1039.990118479,-961.9537267481
OC12CC3C4C1C4C23O,2.0892,70.26,-0.233,0.0618,0.2948,863.5804,0.135568,29.974,-1686.276697795,-1696.7692757841,-1706.252191792,-1569.7721218371
O=C1NC2CC2OC1=O,6.6114,63.24,-0.2608,-0.0534,0.2074,990.6669,0.101958,27.177,-1470.7970097941,-1478.6904455051,-1486.394373498,-1374.4787708571
CC(=NO)c1cc[nH]c1,2.6965,81.74,-0.199,0.0011,0.2001,1342.0723,0.136226,32.484,-1691.5245555621,-1701.08277265,-1710.565061149,-1576.808380254
CC1CN2CC2CCO1,0.872,82.82,-0.2214,0.0907,0.312,1215.2988,0.195817,33.48,-2037.081839191,-2051.384024319,-2063.831920352,-1887.847021302
CC1CN1CC(N)C#N,5.1518,80.54,-0.2434,0.0275,0.2709,1556.6248,0.170523,35.928,-1861.4132046771,-1872.97003793,-1884.231941953,-1727.0710578851
OC1C2C1C1C3CN1C23,0.2411,74.87,-0.2241,0.0726,0.2968,1053.541,0.149564,28.217,-1737.948298891,-1749.681462173,-1759.757374186,-1614.435074912
C#CCC#CC=O,3.2314,62.92,-0.2698,-0.0651,0.2048,1169.9158,0.075275,25.159,-1197.264581676,-1202.20684256,-1208.133037556,-1127.107820458
CC1C2C(N=CN12)C#N,5.2325,73.18,-0.2622,-0.0271,0.2351,1091.1605,0.125546,28.829,-1622.542491192,-1631.930025832,-1640.819318326,-1512.9518093961
OC1CNCC(C1)C#N,2.6581,74.81,-0.2305,0.0307,0.2612,1168.5298,0.161734,32.567,-1826.1177059541,-1837.668264117,-1848.337172135,-1696.974471227
c1nc2n(n1)CC(=O)C2,0.8895,66.9,-0.2657,-0.0508,0.2149,1030.8644,0.104033,24.627,-1483.953363488,-1492.2973506611,-1500.0012786541,-1386.8607784451
c1nc(c(=O)[nH]n1)CO,0.3553,67.74,-0.2478,-0.0749,0.173,1107.3223,0.102134,28.046,-1414.216405791,-1421.787929385,-1429.491857378,-1317.751957257
N#CCC1CC2CCN12,5.0106,78.94,-0.2205,0.0301,0.2506,1237.6954,0.160714,30.683,-1844.375080309,-1856.14024655,-1866.809154568,-1715.913947865
CN(CC(O)CO)C=O,5.9976,73.86,-0.2347,0.0381,0.2728,1626.0198,0.168775,37.281,-1832.289256969,-1843.33278786,-1854.594064374,-1698.658077874
CC1C(C)C1CNC=O,3.4995,83.28,-0.2479,0.0332,0.2811,1393.0169,0.193488,37.363,-2062.7061692061,-2075.7200783571,-2088.16797439,-1915.8370602471
OC1(COC1)C1CCO1,2.0536,70.42,-0.25,0.062,0.312,1127.6613,0.158355,32.039,-1778.3234829691,-1789.69331854,-1800.362226558,-1650.0349155
C1C=CC2C3C4OC3C124,1.9795,76.44,-0.2301,0.0113,0.2415,909.5837,0.1373,26.201,-1716.6757437911,-1727.9439229041,-1737.426838912,-1599.7080661911
CCC1=CCOCC1=O,2.9616,79.42,-0.2342,-0.0537,0.1804,1245.9136,0.15916,32.461,-1880.4794381331,-1891.8448811411,-1902.5137891591,-1752.183340556
CC12CC1N(CC#N)C2,4.6053,80.93,-0.2298,0.0258,0.2556,1390.3071,0.158789,32.815,-1844.575883189,-1855.943836233,-1866.612744251,-1716.15553883
OCCC1=NC2CC2O1,1.0393,72.56,-0.2396,0.0221,0.2616,1453.6309,0.147822,31.102,-1746.339349239,-1757.0339851261,-1767.109897139,-1624.5298121951
OCC(O)C1OC1C=O,1.0461,66.14,-0.2591,-0.0453,0.2138,1319.8572,0.133089,33.378,-1614.7971476051,-1623.967564131,-1633.450480139,-1500.295580375
OC1C2CC(=O)CC1O2,3.5252,67.06,-0.2362,-0.01,0.2263,951.065,0.136321,29.579,-1690.2996579941,-1700.644771368,-1710.127687376,-1574.0881287391
CCC(C)(C#C)C1CO1,1.7224,83.98,-0.2555,0.0529,0.3084,1230.7517,0.179184,38.279,-2004.279433725,-2016.4556183611,-2028.310518389,-1863.7130251621
Cc1cc(n(n1)C=O)N,5.6466,76.88,-0.2265,-0.0344,0.1921,1215.5132,0.124715,31.363,-1603.660117873,-1612.475364305,-1621.365284308,-1494.420841117
OC1CC(O)C2OCC12,2.3031,69.68,-0.2461,0.063,0.3091,1069.0218,0.160861,31.38,-1801.9686495981,-1813.851160022,-1824.52006804,-1672.502247736
OC1CC(O)C1C1CN1,0.9437,74.39,-0.2457,0.058,0.3037,1217.8169,0.171181,34.45,-1841.8631617821,-1853.957770248,-1865.219674271,-1706.610499431
c1nc(on1)CC=O,1.7178,56.56,-0.2726,-0.0497,0.2229,1010.4542,0.083484,23.114,-1242.9698272001,-1249.29511792,-1255.813681412,-1162.7810795991
C1C2OCC3OC13C=C2,0.964,70.55,-0.2353,-0.0075,0.2278,858.6744,0.13819,27.07,-1697.692969032,-1708.8594916871,-1718.341780186,-1580.469895269
CC1(CCCC1)OC=O,4.229,78.83,-0.267,0.0103,0.2772,1243.0606,0.182094,34.555,-2016.4788361941,-2029.2423692541,-2041.097269282,-1875.543452339
OC1C2OC3C(O)C2C13,1.8992,66.58,-0.2379,0.0596,0.2975,992.5955,0.137393,28.532,-1650.0725660401,-1660.845640552,-1670.32855656,-1533.119321147
O=CC1C(C=O)C1C#N,3.3624,69.16,-0.2743,-0.0643,0.21,1200.0614,0.098547,29.923,-1505.7806365441,-1512.766066732,-1520.4699947251,-1410.9351612301
C1C2C3C1OCCCN23,0.9659,77.58,-0.2229,0.0849,0.3078,970.363,0.174259,29.15,-1895.883529065,-1909.314731701,-1920.576635724,-1759.015031039
NC1(C#N)C(O)C1CO,2.8541,70.15,-0.2675,0.0083,0.2758,1233.6818,0.135894,34.104,-1625.440327754,-1634.772014093,-1644.254930101,-1509.980554281
OCC1C2CCC12,1.8815,63.3,-0.2478,0.0749,0.3227,769.3657,0.14943,25.971,-1588.075931858,-1598.875361748,-1608.359532774,-1476.460278519
c1cn(cc1N)C2CC2,1.8357,83.86,-0.1722,0.0483,0.2206,1354.4179,0.161028,32.72,-1871.230582982,-1882.792436307,-1893.460716816,-1742.555469969
CCC1=COC(=N)N1C,3.5914,79.58,-0.1835,0.0342,0.2177,1238.344,0.159154,33.94,-1834.5150313921,-1845.518401707,-1856.1873097251,-1706.289214823
O=C1COC2OCC=C12,1.8294,69.03,-0.2465,-0.0681,0.1784,1017.3235,0.113452,26.407,-1565.1191426021,-1574.007807587,-1582.304731585,-1462.130482995
CNc1cc[nH]c1,1.3933,63.62,-0.1704,0.0575,0.2278,778.171,0.127208,25.578,-1453.901957478,-1462.966952492,-1471.265131508,-1355.025991857
CCC(N)C1(CN1)C#N,5.556,79.73,-0.2625,0.0276,0.2901,1307.0753,0.171074,36.301,-1868.230462453,-1879.7659604,-1891.027864423,-1733.595268958
C1N=COC2C3OC2C13,0.3194,69.1,-0.2473,0.0211,0.2684,931.9643,0.126664,25.715,-1579.478431049,-1589.676707317,-1598.56662732,-1469.082655206
CC(CO)(CO)NC=O,2.9993,71.51,-0.2563,0.0165,0.2728,1253.2614,0.169297,37.888,-1834.1912367481,-1845.427412902,-1856.689316925,-1699.5460031091
CC1C(CC#N)C1C#N,5.9626,77.02,-0.3004,0.0138,0.3143,1270.4261,0.135637,32.633,-1753.8424743521,-1763.1735331821,-1772.655821681,-1639.406795567
OCC1CCC(=N)O1,2.2841,65.28,-0.2601,0.0227,0.2828,986.0839,0.143592,28.416,-1613.8571391231,-1624.174014592,-1633.657558109,-1500.1280354721
N#CC12OCC3C1CC23,5.0259,72.96,-0.2621,0.0159,0.278,945.981,0.126381,26.603,-1654.1049388741,-1664.174575797,-1673.0644958,-1543.990914572
CC1C2OC(=N)OC12C,4.1469,73.14,-0.2432,0.056,0.2993,1052.923,0.147024,31.946,-1756.877735385,-1767.565468673,-1777.6413806861,-1634.392998657
C1CC2C3CCOC23C1,1.1409,81.28,-0.2181,0.09,0.3081,1094.0699,0.186351,30.019,-2044.6508527491,-2058.7679227221,-2070.62282275,-1901.6641419731
OC1C2OC2C1C1CN1,2.6296,71.3,-0.2394,0.0646,0.304,1152.4614,0.148081,30.497,-1699.4060686021,-1710.384338557,-1720.46025057,-1577.0593838541
NC(=O)C1CCC(=O)C1,4.9081,72.83,-0.2375,-0.0145,0.223,1326.3719,0.147682,32.734,-1796.804878037,-1807.151246429,-1817.226530933,-1675.5757868181
ON=C1CC2(CN2)C1,1.4796,69.54,-0.2436,0.001,0.2446,1089.3415,0.129789,28.714,-1485.65893295,-1495.1029434001,-1503.993490912,-1378.514281236
CC1C(CO)COC1=O,3.9536,70.75,-0.2613,0.0159,0.2773,1211.5685,0.159432,33.182,-1839.0701192231,-1850.292490179,-1860.9613981971,-1710.568198694
N=C1N=CNC(=O)C=N1,4.3436,69.4,-0.2611,-0.0878,0.1734,999.5648,0.091579,26.201,-1361.486197012,-1368.604659108,-1375.715591096,-1271.183259349
O=C(C#C)C1=NCCN1,1.8828,76.52,-0.2297,-0.0837,0.146,1229.3439,0.112776,29.867,-1555.6832897691,-1563.82772908,-1572.124653078,-1453.4965866641
CCN=C(C#N)N(C)C,2.9932,87.95,-0.2291,-0.037,0.192,1457.582,0.168771,37.424,-1886.421320854,-1897.310484531,-1908.572388554,-1753.02169258
OC12CC3CCC(C1)C23,1.178,80.47,-0.2409,0.0763,0.3171,1030.9843,0.184765,31.378,-2032.615230129,-2046.5038868261,-2058.358786854,-1889.930351182
C1CC23CC4OC2C4C13,1.6895,78.01,-0.2341,0.0823,0.3164,912.7719,0.162283,27.102,-1862.7510538651,-1875.7825332681,-1886.451441286,-1732.3553111741
COCC1(C)CN1C,2.0385,76.39,-0.2213,0.0787,0.3,1128.0293,0.186195,34.908,-1876.0536171561,-1888.616347336,-1900.471247364,-1737.087356543
Cc1c(oc(=O)n1C)N,4.0398,72.05,-0.2011,0.0338,0.2348,1158.1625,0.135604,33.269,-1677.9860488871,-1687.260004398,-1696.742920406,-1562.526902923
O=C1CC2C3NC3C2C1,4.374,74.53,-0.227,0.0009,0.2279,974.6224,0.149568,28.48,-1791.729585245,-1803.3171664391,-1813.393078452,-1668.681972944
Cc1c(n[nH]n1)CO,0.9691,62.69,-0.2534,-0.0023,0.2511,918.5736,0.120316,27.568,-1432.303725207,-1440.726151005,-1449.023702512,-1331.806903839
OC1CC1(C=O)C=O,0.8454,61.81,-0.2606,-0.0483,0.2123,886.0748,0.104686,28.041,-1415.0723280671,-1422.7009549801,-1430.405510482,-1321.103482826
Cc1noc2n1ccn2,5.0165,68.61,-0.233,-0.0211,0.212,972.2141,0.103095,25.739,-1459.267159428,-1467.478742202,-1475.182670195,-1362.044680022
Cn1ccc(c1C#C)N,1.4828,88.52,-0.1751,0.0112,0.1863,1156.3823,0.135751,34.262,-1743.548816716,-1752.8346948981,-1762.317610906,-1628.692079392
OC1(C=O)C2OC=NC12,2.3404,64.79,-0.2431,-0.0448,0.1983,1004.4606,0.100396,27.47,-1443.6239875671,-1451.446514761,-1459.149815245,-1347.056627557
OC12CC3=CCC1(O)C23,2.0617,74.85,-0.217,-0.0352,0.1818,929.4353,0.134915,30.885,-1667.7218841741,-1678.156103826,-1687.639019834,-1551.0867863441
NC1=NOC(OC=N)=N1,1.761,64.99,-0.2446,-0.0258,0.2188,1337.2223,0.089723,28.059,-1288.750373804,-1295.300940255,-1302.411872243,-1199.325948741
COC=NCC(=N)OC,3.7384,78.09,-0.2349,0.0256,0.2606,1875.5762,0.156429,35.81,-1755.0679994291,-1765.167756784,-1775.836037293,-1628.9129625601
C1CC2(CC2)CC13CC3,0.084,89.74,-0.2565,0.0886,0.3451,1289.1923,0.207318,34.046,-2209.811849058,-2224.9680739351,-2238.008965973,-2055.6033948351
C1CC11CC=CC2OC12,1.7868,79.83,-0.2352,0.0024,0.2377,1035.4851,0.160789,30.123,-1901.2342983081,-1913.4926866231,-1924.161594641,-1771.7867217161
C1CC2COC=NC2C1,2.2294,78.66,-0.2432,0.0256,0.2688,1131.6109,0.175282,29.269,-1943.0634207391,-1956.1714562401,-1967.432732754,-1806.978053945
CC1=CCCN1C(=O)N,3.3955,80.61,-0.1958,0.0268,0.2225,1192.9698,0.160425,33.685,-1852.1166588421,-1863.3176944921,-1873.9866025101,-1723.610973259
CC1CCC2OCC12C,1.8208,84.12,-0.2409,0.0757,0.3166,1112.6319,0.206621,34.905,-2170.430639236,-2185.323937842,-2198.36482988,-2015.0976888851
C1CC2=CC3NC3C12,1.0975,73.97,-0.2235,0.0138,0.2373,789.7101,0.145215,25.082,-1670.7376924281,-1682.0610923331,-1691.54463585,-1555.9499810941
CC1C(C)C1OCCO,1.8543,82.79,-0.2427,0.0647,0.3074,1452.6863,0.203689,38.833,-2097.2015939541,-2110.8618373751,-2123.902729413,-1943.827099192
[NH3+]C1(CC2CC12)C([O-])=O,4.8279,70.95,-0.2487,0.0192,0.268,1073.9405,0.148789,31.501,-1752.3351977341,-1763.2814647301,-1773.357376743,-1629.6841711211
CC(=O)N(C)C(=O)C#N,5.8437,69.41,-0.2674,-0.0776,0.1898,1244.9283,0.109777,32.631,-1543.5328330021,-1550.738518849,-1559.035442847,-1443.687993485
C#CC12CC1OC=N2,1.6908,64.12,-0.2463,0.0046,0.251,805.5841,0.095546,24.951,-1372.3741056711,-1379.9017036351,-1387.013263132,-1284.4124040871
N=C1C=COC=NC1=N,3.4664,75.62,-0.2583,-0.0656,0.1927,1038.1139,0.10358,26.675,-1457.8289088001,-1465.738659745,-1473.441960229,-1362.046562549
C#CCN=C1CCO1,2.821,70.49,-0.248,0.02,0.2681,1184.7978,0.117692,28.158,-1496.034794265,-1504.3649762401,-1512.662527747,-1396.896529882
O=CCCC1(CO1)C#N,4.642,70.72,-0.2634,-0.0345,0.2289,1476.5776,0.121501,31.714,-1620.9254004991,-1629.335903626,-1638.225823629,-1513.5466879281
CCC(C)OCC=O,2.9513,72.8,-0.255,-0.0266,0.2284,1425.9788,0.172982,34.704,-1841.7282473471,-1853.12192826,-1864.384459792,-1710.736998615
CC(C(O)C#C)C1CC1,1.236,84.68,-0.2584,0.0331,0.2915,1416.4893,0.179567,38.435,-2005.8237333741,-2017.991132884,-2029.845405403,-1865.473187907
COc1cc(c[nH]1)C=O,5.7735,76.92,-0.2005,-0.0276,0.1729,1441.1938,0.124055,30.782,-1646.8741526671,-1655.656768631,-1664.546688634,-1540.1204390601
CCCCC12CC(C1)C2,0.2467,94.28,-0.2831,0.0901,0.3732,1822.6725,0.229651,36.418,-2318.589906699,-2334.8348596911,-2349.061743739,-2151.5137529221
CCCC(C)(CO)C#C,1.2516,88.06,-0.2582,0.0478,0.306,1479.6891,0.202561,41.561,-2146.0832900361,-2159.4460941911,-2172.48635872,-1992.827394475
CC(=O)C12CN1C(=O)C2,3.41,70.25,-0.2572,-0.0453,0.2119,1145.5462,0.122296,30.745,-1625.8369134421,-1634.797114453,-1643.6870344561,-1517.0594833101
CC(C)(CO)C(C)(C)O,2.5705,84.39,-0.2607,0.0636,0.3243,1297.5653,0.224661,45.013,-2237.5333141511,-2252.304876011,-2266.531760059,-2070.450885284
CC1(CC1CC=O)C=O,0.8045,78.94,-0.2526,-0.0346,0.218,1582.5096,0.155655,34.869,-1869.6599279551,-1880.2893029061,-1890.958210924,-1742.8171412221
CC1OCC11CC1C#N,3.6848,76.77,-0.2585,0.0205,0.279,1176.2781,0.146899,32.057,-1791.2213029551,-1801.740236322,-1811.816148335,-1669.582448359
CC1(C=O)C2CC2C1=O,3.1223,73.54,-0.2456,-0.0471,0.1986,1025.0845,0.133835,31.617,-1736.9223216761,-1746.6267483611,-1756.109664369,-1621.699119096
N=COC1OCC=C1,3.3004,65.7,-0.2619,-0.0034,0.2585,1041.0192,0.119064,26.078,-1474.116532404,-1482.821964761,-1491.118888759,-1373.944133189
CC12CC3CN1C23C,1.6047,75.5,-0.2262,0.0931,0.3193,841.6992,0.165658,29.596,-1796.0054315711,-1808.1508682661,-1818.819776284,-1668.7221335201
COC1COC11CC1C,2.0549,79.95,-0.2245,0.0692,0.2937,1288.8453,0.180273,35.339,-1958.2416084311,-1970.8124962281,-1982.667396256,-1817.2999494861
CC1C2(C)NC2C11CN1,1.6372,83.39,-0.2201,0.0738,0.2939,1154.5433,0.182388,34.767,-1948.807638125,-1961.881160631,-1973.736060659,-1806.544445226
CC1(C=O)C2CC1C=C2,2.514,79.29,-0.2282,-0.0173,0.2109,990.839,0.158602,31.632,-1894.619725939,-1906.42254272,-1917.091450738,-1765.871194373
C1C2COCC1C1OC21,1.2448,72.52,-0.2481,0.0861,0.3342,910.096,0.163221,27.424,-1856.6836693441,-1869.51873843,-1880.187018939,-1726.275376473
COC1CC2(CO2)C=C1,2.7346,79.49,-0.2489,0.0025,0.2514,1377.7112,0.158452,32.102,-1847.2007533361,-1858.6860505631,-1869.354958581,-1718.9203434841
CCC#CC(C)(N)C#N,3.0319,85.85,-0.2658,0.0126,0.2784,1664.3587,0.157153,38.064,-1855.5365828921,-1865.6269276121,-1876.29583563,-1729.2572992411
COC1C(=N)NC11CC1,2.0818,79.2,-0.2257,0.027,0.2526,1204.2601,0.158286,33.85,-1788.366764514,-1799.567800164,-1810.236708182,-1659.6872589381
CC1(CCCCC1)O,1.2452,77.43,-0.2581,0.0654,0.3235,983.2754,0.20147,33.477,-2035.058750175,-2049.403605915,-2061.852129457,-1888.125007789
OC(CC1(O)CC1)C#N,3.0015,72.62,-0.2707,0.0017,0.2725,1367.7984,0.146024,34.823,-1742.9451530581,-1753.051813012,-1763.127725025,-1621.456900622
CN(C)Cc1cnn[nH]1,5.2831,78.16,-0.2369,0.003,0.2398,1375.2247,0.1606,31.997,-1757.8773572221,-1769.247820302,-1779.91672832,-1629.028424216
C1C=C(C(=O)C1=O)CO,4.5321,69.78,-0.2323,-0.0912,0.1411,1235.844,0.111373,30.23,-1582.3335969991,-1590.3230415871,-1598.6199655851,-1480.524026803
CC(OCCCO)C=O,3.8108,77.06,-0.2538,-0.027,0.2268,2225.2808,0.178126,38.206,-1931.8492074001,-1943.3878428921,-1955.2427429201,-1792.817685851
O=CC1CC(=O)C1C#N,3.3189,68.39,-0.2765,-0.0634,0.2131,1175.9518,0.09867,29.401,-1512.1567554931,-1519.2783551341,-1526.982283127,-1417.3777961331
C1C2NC2C2=CN=CN12,4.8414,74.55,-0.2132,0.0248,0.2381,963.6446,0.129449,25.142,-1635.4854918261,-1645.8092698941,-1654.699189897,-1524.7903941901
CC12CCC3=CCC1C23,0.6343,88.09,-0.2181,0.0004,0.2184,1013.919,0.184947,31.083,-2071.6487999651,-2085.6830387501,-2097.537938778,-1928.8202214571
C[NH2+]CC(C)(O)C([O-])=O,4.2744,70.68,-0.246,0.0183,0.2643,1181.858,0.169956,36.548,-1845.9294201021,-1857.451112851,-1868.7123893651,-1711.1053463981
CC1(C=O)N=CN2CC12,2.6371,72.54,-0.2497,-0.0348,0.2149,999.8903,0.135593,30.216,-1682.854263709,-1692.915115506,-1702.398031514,-1566.8353797171
CC1(C(=CC(=O)N1)N)C,5.867,79.44,-0.2183,0.0023,0.2206,1138.9674,0.159278,35.849,-1854.7703944031,-1865.871656122,-1876.539936631,-1725.688028049
COC1=NCCN1C=O,2.8689,73.08,-0.2346,-0.0057,0.2288,1176.793,0.136523,30.503,-1660.7659469091,-1670.264550642,-1679.74746665,-1546.199118743
O=C1C2C3C1NC23C#N,3.5529,67.78,-0.252,-0.0342,0.2178,1022.2577,0.089902,25.964,-1405.1852962631,-1412.490756041,-1419.601688029,-1315.0881815521
CC1CC11CNC1C#N,4.567,80.2,-0.2472,0.0135,0.2607,1195.9609,0.159436,33.068,-1850.002581021,-1861.309038183,-1871.977318692,-1721.580354135
C1CC1CNC(=O)CO,4.5045,77.78,-0.2529,0.0236,0.2765,1879.318,0.170325,35.186,-1885.3300827031,-1896.900721154,-1908.162625177,-1751.830680498
CC1OC(=N)C11CN1C,3.7257,78.58,-0.2429,0.0174,0.2603,1156.6831,0.158086,33.547,-1795.029027567,-1806.2840289911,-1816.9523095,-1666.176957016
O=CCC1C2CCC12,3.1006,72.41,-0.2423,-0.0175,0.2249,1109.221,0.153724,28.317,-1748.2758420131,-1759.460562429,-1769.537101951,-1628.8169536831
O=C1CC2NC3COC123,3.8918,69.53,-0.2282,-0.0343,0.1938,967.4054,0.124781,27.661,-1588.301207589,-1598.087210444,-1606.977130447,-1478.3484531
CC12OC3C1NC23C#C,0.9092,76.5,-0.2404,0.0159,0.2563,993.7812,0.122062,30.79,-1585.5012624311,-1594.770825379,-1603.660745382,-1476.154054127
CC12OC=NC11CC2C1,1.758,74.92,-0.2504,0.0065,0.2569,884.4978,0.149171,28.652,-1755.797792396,-1767.510247881,-1777.586159894,-1632.153419036
COC12COC1(C)C2C,1.9206,79.53,-0.2234,0.0702,0.2936,1176.3813,0.179705,36.41,-1955.828836326,-1968.2484944541,-1980.103394482,-1814.58032548
CCC1(CC1)OCCO,2.0382,82.52,-0.2534,0.0771,0.3305,1451.2836,0.203967,38.49,-2098.8538251511,-2112.773229789,-2125.814121827,-1945.1787535781
CC#Cc1cc[nH]c1,2.0201,81.09,-0.1948,0.0244,0.2192,1275.1273,0.119852,27.981,-1589.6202315071,-1598.0056342741,-1606.303185781,-1491.1395965561
N#CC12CC3=CCN1C23,4.5338,77.67,-0.2371,-0.0699,0.1672,975.6507,0.113312,26.978,-1541.863659062,-1550.9230064951,-1559.219930493,-1438.4646085691
CC1(N)COC1=O,4.1989,53.12,-0.2585,0.0086,0.2671,662.6069,0.113257,25.64,-1336.528909064,-1344.470035459,-1352.17521847,-1244.472711255
c1c2c(n[nH]1)OCCC2,3.2092,73.84,-0.2107,0.027,0.2377,1040.429,0.140521,27.509,-1709.356478815,-1720.1421035071,-1729.624392006,-1592.4258242461
C1CC1C12OC1CC=C2,1.8058,80.3,-0.2416,0.0038,0.2454,1149.5105,0.159855,30.581,-1897.6637720981,-1909.7364177491,-1920.405325767,-1768.6667469681
CC1C(CCC1=O)C#C,2.4369,80.52,-0.238,-0.019,0.219,1174.9597,0.158135,34.072,-1916.7387906801,-1927.9586516001,-1938.627559618,-1788.7984907061
C(C(=O)N)C(F)(F)F,2.4865,44.0,-0.2621,0.0136,0.2757,920.1627,0.079913,27.412,-1167.7609910231,-1173.554154111,-1180.0727176031,-1087.677037425
C#CCCC(CO)CO,2.1851,81.44,-0.2542,0.0565,0.3107,1793.2262,0.179329,39.578,-1958.59991607,-1970.249620655,-1982.104520683,-1819.0532096321
CC(C)n1ccc(n1)O,2.4771,78.57,-0.2111,0.03,0.241,1325.6073,0.159835,33.636,-1834.996330795,-1846.2833351781,-1856.952243196,-1706.515745572
COC1C(C#C)C1C#C,1.6067,81.75,-0.2334,0.0279,0.2614,1163.5831,0.132068,35.187,-1724.566041957,-1733.6310369711,-1743.11332547,-1610.2847303861
CC1(CO)C2NC2C1O,3.0002,74.01,-0.24,0.0683,0.3083,1116.8539,0.170325,35.195,-1841.484146346,-1853.514748894,-1864.776652917,-1705.977970359
CCC(C=O)C(O)CO,2.6807,75.8,-0.2559,-0.0315,0.2244,1539.8424,0.179209,38.523,-1938.0646840451,-1949.8725208981,-1961.7274209261,-1798.1333145901
CN1CC(C1)C(=O)C=O,0.8535,74.93,-0.2231,-0.0978,0.1253,1385.782,0.145463,32.422,-1742.116213669,-1752.279349433,-1762.354633937,-1621.3201036601
COc1ccoc1C=O,6.0456,74.68,-0.2283,-0.0472,0.1811,1220.6453,0.112141,29.033,-1576.8579534651,-1585.067026203,-1593.363322692,-1474.730863715
O=C1NC(=O)C2CC1C2,2.7943,69.44,-0.258,-0.0248,0.2332,971.8029,0.127773,26.928,-1669.185862671,-1679.159490717,-1688.04941072,-1559.003439888
CC1(OC(=N)C=C1)C#N,3.6649,74.54,-0.2726,-0.0552,0.2174,1079.7382,0.112446,29.965,-1586.3979727921,-1594.699289353,-1602.996213351,-1483.714282559
CC12C3C4C(N13)C24C#C,1.3263,80.4,-0.2107,0.0225,0.2332,1005.8968,0.122353,30.257,-1633.899149074,-1643.2885662411,-1652.178486244,-1524.656107264
CC1C2OC1(C)C1OC21,0.4547,73.4,-0.2369,0.0724,0.3093,986.3617,0.158705,31.474,-1827.8822612621,-1839.90031363,-1850.569221648,-1698.196858759
O=CCC1CC2CC1O2,3.0658,75.72,-0.2468,-0.0192,0.2276,1338.2502,0.159767,30.04,-1853.4827459351,-1865.3853366471,-1876.054244665,-1724.9475674291
CC1(CCC1)C(=O)N,3.3883,70.98,-0.2381,0.034,0.2721,955.6011,0.164935,32.767,-1795.7676056601,-1807.080965421,-1817.750500948,-1669.8347069771
CN1CC1C(=O)NC=N,0.5967,80.5,-0.2358,-0.0287,0.2072,1492.0875,0.147684,33.107,-1705.098202741,-1715.3228343871,-1725.398118891,-1583.29933335
Cc1ncc(c(n1)O)O,2.3304,71.8,-0.2305,-0.0244,0.2061,1134.4586,0.113328,29.985,-1561.5737167521,-1569.849305444,-1578.146229442,-1458.866181177
c1nc(on1)CC#N,3.5817,55.65,-0.3124,-0.0495,0.2629,917.4488,0.073381,22.109,-1183.403535375,-1189.097552041,-1195.023119528,-1109.268367097
O=C1OCC1C#CC#N,4.8944,74.25,-0.2895,-0.0624,0.2271,1531.6335,0.077562,27.044,-1376.6304992181,-1382.379109167,-1388.89704515,-1294.681588872
CC(O)(C#N)C1(C)CC1,3.0745,78.64,-0.2902,0.0167,0.307,1132.0442,0.168391,37.685,-1928.989648887,-1940.517616726,-1951.779520749,-1794.200088178
C1OC2C3OC1C23,2.1074,51.73,-0.2181,0.074,0.2921,507.0227,0.10356,19.179,-1274.153259446,-1282.723149859,-1289.835336865,-1187.371274782
CCNC(=O)C(=O)C=O,3.8795,68.61,-0.2442,-0.1177,0.1264,1575.3929,0.121538,33.087,-1600.324280029,-1608.296154365,-1617.186074368,-1493.597549309
CC(C)C1CC2OC12,1.696,74.21,-0.2496,0.078,0.3276,1034.7163,0.176116,31.448,-1868.084252856,-1880.6695733601,-1891.932104892,-1735.0247344601
ON=C1CC2OCC12,1.2078,65.0,-0.2464,-0.0034,0.243,933.9206,0.118602,26.284,-1422.077211034,-1431.014821721,-1439.311745719,-1321.175646361
OCC1COCC11CN1,3.5832,74.49,-0.2397,0.0657,0.3053,1220.1762,0.171931,32.865,-1851.6642248531,-1863.9452034921,-1875.207107515,-1716.527651667
CC1CNC(=O)C(=N)O1,5.6852,71.43,-0.2605,-0.038,0.2225,1161.4416,0.137506,30.905,-1670.1641492021,-1680.0925966,-1689.574885099,-1554.099457053
N=C1OC=NC(=O)C=C1,2.7903,70.9,-0.2725,-0.0868,0.1856,1050.036,0.090196,26.377,-1407.507079563,-1414.5169826021,-1421.62791459,-1317.90067689
NC1=CC=COC1=N,2.1276,71.38,-0.1862,-0.0258,0.1604,829.3866,0.109508,26.35,-1437.404118359,-1445.67405947,-1453.378614972,-1342.522875032
CCCC(O)COCC,1.7348,87.26,-0.2546,0.0736,0.3283,2116.0195,0.22581,41.795,-2238.1401153541,-2252.872771656,-2267.099655704,-2072.623321442
C1C(=NO)CNCC1=O,2.0377,73.38,-0.2207,-0.0263,0.1945,1234.2094,0.136641,31.343,-1622.500448089,-1632.3761847311,-1641.859100739,-1506.69303463
CC(=N)OC(C)(C)C#N,3.9961,77.56,-0.2785,0.0116,0.29,1295.4918,0.156076,37.282,-1832.751731102,-1843.13198498,-1853.800265489,-1704.977093504
CN1C2C3C4OC4C2C13,1.8638,74.51,-0.2157,0.0682,0.2839,1007.9358,0.148842,27.823,-1734.633796353,-1746.44539826,-1756.521310273,-1611.023308479
COC1C2COC12C,2.5132,68.77,-0.2296,0.0782,0.3078,960.8883,0.152127,30.171,-1676.232788741,-1687.047906356,-1697.124445878,-1556.2819333551
NC1=[NH+]C(=N)N=C(O)[N-]1,3.7205,69.2,-0.219,-0.0134,0.2056,1082.5387,0.104597,28.93,-1404.269133123,-1412.005064075,-1419.708992068,-1306.916131845
N=COC1C2CC1C=C2,3.099,80.12,-0.2389,0.0045,0.2434,1269.8413,0.148707,29.432,-1775.501574996,-1786.685040394,-1796.760952407,-1653.508177815
CN1C2C3CC(O3)C12C,1.5752,78.38,-0.2115,0.0758,0.2873,989.3666,0.171003,31.838,-1881.47278488,-1894.1854897111,-1905.447393734,-1745.460836639
CC1C2OCC12C#N,3.1427,66.83,-0.2635,0.0084,0.2719,893.8424,0.118915,26.977,-1508.037786417,-1516.785889386,-1525.083440893,-1407.419855812
C#CCC#CCC1CC1,0.7769,90.06,-0.2467,0.0408,0.2875,2100.6851,0.156944,35.652,-1915.667632817,-1926.2781824981,-1936.947090516,-1790.4852348981
CC1C2OC(C)C1C2C,1.554,85.69,-0.2306,0.0947,0.3254,1184.3743,0.20615,35.705,-2154.749816835,-2169.52451624,-2182.565408278,-1999.426279119
CC(C)C(=O)C1CCO1,1.5637,78.64,-0.2318,-0.0178,0.214,1342.2404,0.180425,35.68,-1988.7680387541,-2001.081020352,-2012.93592038,-1848.760113201
O=CCC1NC1C#C,3.0324,69.29,-0.2434,-0.0234,0.2199,1177.1811,0.116623,29.23,-1489.752801666,-1497.8909658871,-1506.187889885,-1390.511625807
[NH3+]CC1(CC(=O)[N-]1)C#N,4.2724,70.39,-0.2642,0.0081,0.2723,1180.5791,0.124503,32.217,-1593.3984631961,-1602.0781676841,-1610.9680876871,-1484.4992963181
CC12CCC(CO1)C2O,1.4276,76.51,-0.2404,0.0729,0.3133,996.7382,0.18448,32.848,-1999.671007629,-2013.2992480911,-2025.154148119,-1856.7470477531
CC1NC1(CC#N)C#N,5.9614,74.64,-0.2878,-0.0031,0.2847,1235.5755,0.12363,32.364,-1629.974080279,-1638.4460792881,-1647.335999291,-1521.7689383551
COCC(CO)C(C)C,1.6482,85.96,-0.2501,0.0754,0.3255,1646.2565,0.226024,42.205,-2230.6658556551,-2245.4311424251,-2259.658026473,-2064.557948265
CCC1=C(C)NC(=N)O1,3.7872,81.69,-0.1827,0.0377,0.2204,1308.7399,0.158611,34.929,-1842.9587924961,-1853.7757926381,-1864.444700656,-1714.9695468201
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Cn1cc(c(=O)nc1)N,7.0951,78.28,-0.1998,-0.014,0.1858,1147.7763,0.126427,30.561,-1614.613914977,-1623.744170927,-1632.63409093,-1504.962992317
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Cn1c(c(nn1)OC)N,3.5604,73.2,-0.2017,0.0121,0.2138,1232.4452,0.136162,32.649,-1581.933873766,-1591.12437058,-1600.606659079,-1466.5362236841
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CC1OC1C#CC(C)=O,2.6335,82.31,-0.2615,-0.0572,0.2044,1729.0574,0.132129,34.093,-1718.6906751901,-1727.523491874,-1737.006407882,-1605.700149632
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C1C2CC11C3NC3CN21,1.1794,79.25,-0.2076,0.0721,0.2797,929.573,0.162577,27.749,-1790.365380679,-1803.302106223,-1813.971014241,-1659.6903964831
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C1CC(=O)OCOC1=O,2.9376,61.77,-0.2811,-0.0185,0.2626,1104.258,0.113318,27.928,-1548.7179398691,-1557.223196855,-1565.519493344,-1446.25136775
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c1cc-2cnonc2c1,3.6354,77.87,-0.2319,-0.0922,0.1396,938.9241,0.091139,24.151,-1410.655292216,-1418.4401688701,-1425.551100858,-1319.888625402
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CC1OC2(C)C(O)C12C,1.8522,78.95,-0.2257,0.0774,0.3031,1133.5601,0.179904,37.22,-1969.4144061761,-1981.918778019,-1993.773678047,-1827.7059312331
Cc1c(nc([nH]1)C#C)O,2.6553,83.26,-0.1937,-0.0157,0.1781,1268.09,0.112054,32.116,-1575.9035122761,-1583.773102645,-1592.070026643,-1473.6534307621
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c1c(c2c([nH]1)cn[nH]2)N,3.3336,74.33,-0.1815,0.0177,0.1991,1020.8694,0.1167,28.933,-1527.506253142,-1536.065475902,-1544.3623999,-1423.977935795
CC1(C)CC(O)C1(C)C,1.483,87.69,-0.2484,0.0674,0.3158,1230.3348,0.226415,42.068,-2290.5484120161,-2306.0786322571,-2320.305516305,-2122.5880980581
c1c(oc(=O)o1)OC=O,3.1581,54.84,-0.2643,-0.0383,0.226,1279.6534,0.064332,25.246,-1241.3746993221,-1246.542235937,-1252.467175915,-1165.5195288751
CCOC(=O)C(C)(C)O,2.111,75.56,-0.2544,0.0099,0.2644,1399.2404,0.178613,39.414,-1965.0300007931,-1976.780106818,-1988.635006846,-1824.974384556
CC1C2C3COC1C23O,1.0966,73.96,-0.225,0.0722,0.2972,1001.6981,0.159809,31.402,-1839.957416949,-1851.8694202961,-1862.538328314,-1710.5129779021
CC1OCC1C(O)CO,2.2376,74.44,-0.2484,0.0529,0.3013,1420.5343,0.181132,36.307,-1918.7694098041,-1931.175890243,-1943.030162762,-1777.957017713
c1c(=O)nnn(n1)C=O,4.0389,65.79,-0.2612,-0.1143,0.147,1102.4993,0.065,24.888,-1142.807468129,-1148.136902066,-1154.061842044,-1065.933850575
C(CO)N=COCCO,3.8722,78.31,-0.2513,0.0055,0.2568,2180.6275,0.169059,36.328,-1812.8408705321,-1824.013040768,-1835.2749447911,-1679.716718709
O=C1C2C3CN4C(C23)C14,3.3852,70.72,-0.2363,-0.0247,0.2116,835.0081,0.128019,24.741,-1676.8389624351,-1687.3855061981,-1696.275426201,-1566.1997131001
CC1OC2OCC1C=C2,2.1278,74.26,-0.2367,0.0062,0.2429,937.4188,0.161634,29.58,-1865.6765008231,-1878.033408051,-1888.702316069,-1735.7940604941
CCC(O)C(CO)OC,2.228,78.73,-0.2501,0.07,0.3201,1475.2975,0.203938,39.611,-2054.4512883111,-2068.054428413,-2081.095320451,-1900.5346257731
COCC1C2COC12C,1.5116,80.16,-0.2309,0.0825,0.3134,1398.3722,0.180783,34.884,-1953.4606173601,-1966.110571291,-1977.965471319,-1812.4976231091
N=C1CNC(=O)OCO1,1.7279,63.53,-0.2698,-0.0068,0.263,1098.5701,0.114955,28.022,-1487.360109849,-1495.906782429,-1504.203078918,-1384.255361077
CN=CNC(=N)C(=O)N,3.315,79.06,-0.2392,-0.0468,0.1924,1696.0665,0.135976,34.341,-1616.535975044,-1625.580262261,-1635.063178269,-1501.45960957
CCC1C2CN2C1CO,2.6402,81.05,-0.2382,0.0677,0.3059,1305.3413,0.194278,35.547,-2018.46427467,-2032.0912601141,-2044.539156147,-1870.4279989711
CC(=O)C1COC(=N)O1,1.8552,66.04,-0.2553,-0.0377,0.2177,1133.9981,0.123418,30.099,-1598.1750617041,-1607.061216653,-1615.951136656,-1489.7691169
CC12CC(C)(COC1)O2,1.3226,78.16,-0.2301,0.0904,0.3205,1076.7188,0.182174,33.993,-1987.1509480611,-2000.4648065141,-2012.3197065421,-1844.546390266
CC1CC2CC2(O)C1,1.5508,74.06,-0.2368,0.0758,0.3126,1001.7681,0.177574,31.414,-1888.8723710081,-1901.687359806,-1912.949263829,-1755.3541435331
CC12CC3=NCC1(C)N23,2.7311,81.1,-0.2312,-0.0367,0.1945,989.612,0.158658,31.867,-1809.735328491,-1821.525595092,-1832.193875601,-1680.3046946421
N=C1OC2(CC#N)CC12,2.1159,71.25,-0.2767,0.0043,0.281,1213.1722,0.112466,29.032,-1554.648527428,-1563.063423118,-1571.359719607,-1452.223370903
C1C2C3CC=CCC1C23,0.3537,86.63,-0.2281,0.0377,0.2658,1021.4621,0.186111,30.131,-2076.218320503,-2090.3027600081,-2102.157660036,-1933.7304793821
CC1C2C(C3CN23)C1=O,1.1757,74.98,-0.2316,-0.0322,0.1993,1036.2387,0.147555,30.127,-1765.0767679791,-1776.2068951121,-1786.282807125,-1642.4263688751
CCC1CN1C(=O)C#N,4.9406,76.18,-0.2807,-0.0638,0.2169,1297.4207,0.134804,32.554,-1694.159465853,-1703.4723269221,-1712.95524293,-1579.3516742311
CC(O)C1OC2C(C)C12,1.0399,78.39,-0.2356,0.0661,0.3016,1240.7807,0.180927,35.771,-1958.3238121101,-1971.077305026,-1982.932205054,-1816.812374993
CC1(CO)COC=N1,1.9266,64.12,-0.2515,0.0116,0.2631,898.085,0.142722,28.983,-1609.016534697,-1619.202260785,-1628.685804302,-1495.296216172
OCC1CC(O)C(=O)O1,2.1354,64.66,-0.2773,-0.0044,0.2729,1292.2702,0.135847,31.692,-1659.1061856041,-1668.814377343,-1678.2972933511,-1543.604996537
C1CN1c2c(n[nH]n2)N,0.7079,72.2,-0.2001,0.0116,0.2117,1106.0495,0.126955,29.786,-1510.619985952,-1519.797932586,-1528.68722508,-1400.807793479
OCCOCC(O)CO,2.212,72.72,-0.2636,0.0611,0.3247,2004.3585,0.180345,38.168,-1869.9278742981,-1881.782774326,-1893.637674354,-1729.8961034031
OCC1OC(=N)C2NC12,3.0374,70.09,-0.2481,0.0102,0.2584,1139.4249,0.13766,30.012,-1627.390625726,-1637.563174125,-1647.045462624,-1511.1238756791
CC(CCO)C1OC1C,1.7636,82.49,-0.2568,0.077,0.3337,1708.7528,0.203037,39.324,-2100.6798763411,-2114.193910165,-2127.2341746941,-1947.678749434
CN1C2C3COC2(C)C13,0.385,79.71,-0.2074,0.0936,0.301,1039.8688,0.170577,32.001,-1880.109835332,-1892.7221387231,-1903.984042746,-1744.55032108
CC1CN2CCOC2=N1,3.9723,77.36,-0.216,0.0565,0.2724,1176.3169,0.162383,29.55,-1830.95831038,-1843.014013288,-1853.682921306,-1701.298635746
Cc1ccc(c(c1)F)F,2.4546,71.89,-0.237,-0.0114,0.2256,1188.7861,0.111334,29.138,-1618.5471413891,-1626.9388192461,-1635.2357432441,-1517.0086550811
CC1(CN(C1)C=O)C,4.3713,74.27,-0.2383,0.0289,0.2673,1120.5531,0.164373,31.621,-1788.95913301,-1800.296965622,-1810.96587364,-1663.5087887481
CC1C2C(=O)NC12CO,4.3358,72.71,-0.2443,0.0078,0.2521,1188.24,0.14677,33.278,-1743.6762010431,-1754.053317376,-1764.129229389,-1621.694726533
O=CC1=CNC2CC1C2,5.6913,82.11,-0.2045,-0.0251,0.1794,1090.045,0.150264,29.39,-1809.279756957,-1820.621354623,-1830.697266636,-1686.341331222
CC1(C)CC(CC#N)O1,5.4583,79.89,-0.26,0.0315,0.2915,1450.8223,0.169016,35.441,-1935.7598434881,-1947.4729264821,-1958.734830505,-1801.4967628301
C[NH2+]CCC(C)C([O-])=O,6.2384,79.85,-0.2389,0.0354,0.2743,1529.3305,0.193928,37.034,-2024.8140382411,-2037.9534491921,-2050.4013452251,-1877.3343630251
CC(O)C#CC1CC1O,2.4735,83.16,-0.244,0.0262,0.2702,1747.0897,0.156306,37.029,-1830.9275624391,-1841.2902460651,-1851.959154083,-1704.7173047781
FC1=CC=COC1=N,3.8306,62.24,-0.2178,-0.0487,0.169,799.7288,0.084458,23.483,-1284.2335640221,-1291.0313690191,-1297.549305002,-1202.809878709
CC1=CC2C3OC2C13C,2.0133,79.95,-0.2204,0.0029,0.2233,1025.7332,0.158196,31.675,-1872.335626331,-1884.2802601461,-1894.949168164,-1743.035514354
CC1=C(O)NC(=N)O1,3.0933,62.47,-0.189,0.039,0.2279,921.4255,0.106744,28.535,-1378.5826797171,-1386.176793635,-1393.880721628,-1284.2134837341
CN1CCC2OC(=O)C12,4.7161,70.93,-0.2289,0.0057,0.2346,1052.4302,0.149221,29.508,-1764.0300829671,-1775.185937969,-1785.261849982,-1641.169468348
CN=C1NN=C(F)C=C1,0.1948,75.05,-0.2108,-0.0611,0.1497,1258.1536,0.112912,29.151,-1501.363600693,-1509.81175436,-1518.108050849,-1398.350468235
Cc1c(cn[nH]1)CCO,2.7328,78.15,-0.2257,0.0258,0.2516,1441.7844,0.159936,33.731,-1829.461701415,-1840.3364323851,-1851.005340403,-1702.037213839
CCCC12C3C4C3C1C24,0.1965,85.77,-0.2167,0.0859,0.3026,1379.6,0.18186,32.579,-2023.845164345,-2037.2776219991,-2049.131894518,-1882.3964781281
Cc1c(ncoc1=O)F,1.3153,63.66,-0.2598,-0.0666,0.1932,1020.3302,0.088555,27.151,-1413.2167839541,-1420.030276676,-1427.141208664,-1323.720195356
CN=C1CC(N)C(=O)O1,1.1795,72.58,-0.256,-0.0136,0.2424,1291.7127,0.136079,32.016,-1667.960965103,-1677.4419985841,-1686.924914592,-1552.7082696
CC#CCCNCC#N,4.4268,86.89,-0.2489,0.0206,0.2695,2558.9009,0.157487,36.135,-1851.770901383,-1861.7872000411,-1872.456108059,-1726.7968364521
COCC(C=O)C(N)=O,1.2116,70.52,-0.255,-0.0425,0.2125,1463.7496,0.145027,35.034,-1719.2742585601,-1728.923464453,-1738.998748957,-1598.489443713
O=C1C2NC1C1NC21,4.9908,60.36,-0.2412,-0.0046,0.2366,686.7198,0.109433,23.149,-1371.230784273,-1380.123214312,-1387.827769814,-1275.7383471801
N#CC1CC2COC12,5.3501,64.72,-0.2636,0.0223,0.2859,842.1252,0.12025,24.893,-1510.112331171,-1519.216231743,-1527.513155741,-1409.495655584
CC1=NC=C(N1)OC=N,2.3896,76.47,-0.2147,0.004,0.2187,1462.3107,0.124763,30.532,-1600.479902261,-1609.293893675,-1618.183813678,-1491.805383605
CC1NC11CC2OCC12,1.7976,78.93,-0.2409,0.0679,0.3088,1159.2971,0.171203,31.817,-1887.8884368961,-1900.5088979041,-1911.770801927,-1752.278721924
COC1C2CN=COC12,2.7994,71.91,-0.2433,0.0347,0.278,1039.7077,0.148607,29.953,-1732.887438806,-1743.7998203161,-1753.875732329,-1610.48302323
CC(O)C1=CN=NN1,4.2513,62.25,-0.2556,-0.0019,0.2537,957.8116,0.120124,27.085,-1426.9862139411,-1435.654623267,-1443.951547265,-1326.160577857
CC[NH2+]C(C#C)C([O-])=O,5.2098,75.02,-0.2541,0.012,0.2661,1454.4402,0.145702,35.176,-1745.0353855371,-1754.8207608831,-1764.896672896,-1624.3070465001
CC1C2C=CC1(C)C2=O,2.4971,80.5,-0.24,0.004,0.244,1024.3063,0.158366,32.906,-1912.2000180831,-1923.7725390611,-1934.44081957,-1783.3529676041
CN1C2CC1(CO)C2=O,2.0214,73.26,-0.2485,-0.001,0.2475,1020.4863,0.146449,32.625,-1710.4602671461,-1720.9792005131,-1731.054485017,-1588.236574162
OC1C2CC(C12)N1CC1,0.8725,79.87,-0.2283,0.0768,0.3051,1281.8373,0.171205,32.296,-1879.7578027831,-1892.3199054541,-1903.581809477,-1744.2704520661
C1CC23CC(OCO2)C13,1.5924,75.74,-0.2355,0.0676,0.3031,920.03,0.161265,28.73,-1798.2845442591,-1810.943910825,-1821.6128188431,-1667.9647301571
CC(NC(=N)CO)C#N,3.0205,75.05,-0.2461,0.0164,0.2625,1601.2141,0.146575,36.003,-1711.300501697,-1720.8461686051,-1730.921453109,-1590.530747066
CCn1c(cc(n1)N)N,2.9875,80.19,-0.1837,0.0519,0.2356,1269.1359,0.160795,35.244,-1781.137233325,-1792.024514475,-1802.693422493,-1652.83988073
CN(CCO)C1COC1,1.5724,78.72,-0.2268,0.0654,0.2922,1452.8415,0.193844,35.695,-1967.3241736971,-1980.654347384,-1993.102243417,-1820.149467855
CC12NC1C1(CO)NC21,2.588,76.22,-0.2022,0.0627,0.265,1213.9184,0.158237,33.556,-1742.752507795,-1754.1807017031,-1764.849609721,-1613.710302017
CCC1OC1CCOC,0.9542,84.44,-0.2529,0.0928,0.3457,2093.2436,0.203226,38.052,-2096.3186887911,-2109.891708461,-2122.932600499,-1943.638218983
COC1COCC1(C)O,1.3573,74.79,-0.2402,0.0708,0.311,1175.8249,0.180404,36.461,-1929.9754655261,-1942.365003222,-1954.21990325,-1788.653536127
CC1CC1C(C#N)C#N,4.8311,77.09,-0.3093,-0.0063,0.303,1284.2133,0.135187,32.907,-1745.5405302821,-1754.8345660811,-1764.317482089,-1631.1243042761
CC1CN(C=N1)C(C)=O,1.1214,80.12,-0.2381,-0.0162,0.2219,1334.0841,0.159506,32.938,-1850.436817249,-1861.578239544,-1872.247147562,-1722.262456418
COC1C2C3C1CN23,2.2238,67.5,-0.2332,0.0805,0.3137,894.3936,0.142879,26.222,-1594.465228496,-1605.272188494,-1614.755732011,-1480.21842992
CCC1(C)COC1C#C,2.0126,84.42,-0.2491,0.021,0.2701,1262.5585,0.179734,37.251,-2007.55189316,-2019.891857645,-2031.746757673,-1866.997407268
N#CC12CC(C1)C1OC21,4.3932,72.16,-0.2773,0.0173,0.2947,973.1354,0.126434,26.901,-1654.838496895,-1664.9244490521,-1673.814369055,-1544.7169424851
COCC1(C)NC1C#N,4.1113,78.04,-0.2647,0.0153,0.2801,1409.5947,0.157569,35.137,-1800.018351626,-1810.664041811,-1821.332949829,-1672.3190151081
CC1(C)CC2C(O)C12,1.4775,74.56,-0.245,0.0748,0.3199,923.3104,0.17634,32.629,-1870.7900716641,-1883.3960999651,-1894.658631497,-1737.1871304741
CC1(CCC1)OC=NC,3.0246,87.39,-0.2407,0.0299,0.2706,1596.2961,0.192018,36.869,-2046.941888108,-2060.205545841,-2072.653441874,-1899.403854555
CC(C)CC1COC1=O,3.797,78.55,-0.2701,0.0102,0.2803,1470.1545,0.181611,35.165,-2010.3781936961,-2022.9559840921,-2034.8108841201,-1869.7044810941
C1CC1(CCO)O,1.9397,60.18,-0.2369,0.0655,0.3023,931.4726,0.146208,30.05,-1545.517643969,-1555.3155694951,-1564.799740521,-1435.005778961
CCc1c(oc(n1)N)C,1.7055,80.32,-0.1938,0.0362,0.23,1324.1897,0.159343,34.682,-1850.653307854,-1861.589534706,-1872.258442724,-1722.381683128
CN(C)C1C2NC2C1=O,3.1302,76.45,-0.1968,-0.0209,0.1759,1137.0311,0.158216,33.282,-1778.337288167,-1789.5558940691,-1800.224802087,-1649.846035291
COC1C2NC2C1C#C,2.3411,78.55,-0.2292,0.0462,0.2754,1116.5367,0.146156,32.851,-1737.04531344,-1747.53098883,-1757.606900843,-1615.174908023
CCC12C3CC3N1C2C,1.4489,85.59,-0.2092,0.0699,0.2791,1188.278,0.193594,35.332,-2046.9017275321,-2060.7621463241,-2073.210042357,-1898.5793077291
CCCC(=O)C1CC1,2.4737,76.93,-0.2407,-0.0066,0.2341,1426.8312,0.175723,32.725,-1900.745468797,-1912.7654036921,-1924.027935224,-1769.0162694811
OC12C3CC1N3CC2=O,1.0886,69.16,-0.2356,-0.0307,0.2049,912.6878,0.125194,27.68,-1597.1961476641,-1607.1402827871,-1616.03020279,-1486.8512000501
Cn1ccnc1N(=O)=O,5.8145,70.42,-0.2594,-0.0839,0.1755,1030.7036,0.101966,27.012,-1370.865574035,-1378.588327298,-1386.292255291,-1274.352807308
CC1N2CCC12CCO,1.7228,82.12,-0.2231,0.0789,0.302,1469.2624,0.193756,36.123,-2021.4788279061,-2034.9420335011,-2047.389929534,-1873.777642013
COc1nccc(n1)F,2.6006,67.33,-0.2574,-0.0366,0.2208,1171.3764,0.101822,26.897,-1472.9989388751,-1480.820211051,-1488.524139044,-1376.573395899
C1C2N1CC21CCOC1,2.0724,77.51,-0.2349,0.0674,0.3022,1135.161,0.173211,29.805,-1895.383404392,-1908.360290512,-1919.622194535,-1759.944371868
c1c(c[nH]c(=O)c1F)N,5.8291,70.49,-0.1949,-0.0357,0.1592,1133.8176,0.1021,29.184,-1469.2822030681,-1476.949735539,-1484.653663532,-1372.739943418
CC1NC11CN(C)C1,1.1181,77.13,-0.2126,0.0758,0.2883,1127.0785,0.176715,31.752,-1808.61271489,-1821.079436193,-1832.341967725,-1675.258894773
c1c(nn[nH]1)C=O,6.6041,51.08,-0.2591,-0.0554,0.2037,667.2496,0.068221,19.066,-1028.866266436,-1034.3117895381,-1039.644988529,-962.256813595
C1C(COCO1)CCO,1.7109,74.8,-0.2576,0.0735,0.3311,1617.336,0.183632,33.688,-1931.1457698111,-1944.0730827201,-1955.927982748,-1789.6682181801
OCC1OCC=C1,2.7074,58.53,-0.2359,0.0086,0.2445,753.5015,0.125771,24.325,-1433.195415496,-1442.343869207,-1450.642048223,-1334.675874987
N=COC12CC3C1NC23,4.0989,75.21,-0.2407,0.0214,0.2621,1113.7303,0.13675,28.494,-1623.76111367,-1634.214158592,-1643.6970746,-1507.635553148
CC1CC11OCC1CO,2.1904,79.2,-0.2222,0.0676,0.2899,1344.2675,0.180772,35.675,-1962.0813360021,-1974.5982580251,-1986.4525305441,-1821.318517122
CCC1CC(=O)C(=N)O1,4.8488,75.26,-0.2559,-0.0665,0.1894,1331.3517,0.147082,32.138,-1775.1244420871,-1785.613255022,-1795.689167035,-1653.430994208
CC(O)C1=C(O)NN=C1,2.0127,70.1,-0.2111,0.0386,0.2497,1166.8536,0.137356,31.895,-1652.8700011621,-1662.7212649531,-1672.2035534521,-1536.8391944991
CC12C3C1C1(C#C)C2N31,2.2962,80.96,-0.2148,0.0159,0.2307,1096.74,0.122351,30.189,-1630.6543000351,-1640.0625424721,-1648.952462475,-1521.3698426311
C#CC1CC11COC1,1.6249,71.53,-0.2443,0.0384,0.2827,973.7019,0.129301,28.499,-1590.3136289521,-1599.7325390421,-1608.623086554,-1483.714910068
CCCCN=COC,2.8557,79.74,-0.2416,0.0281,0.2697,1824.0391,0.186508,35.05,-1899.552574188,-1911.7105610631,-1923.565461091,-1761.961813303
CC(C)C1C2NC(=O)C12,3.6944,78.93,-0.2437,0.0088,0.2525,1225.1464,0.170504,33.931,-1926.6998685461,-1938.8691505831,-1950.131054606,-1791.7408804071
CCC1CC=CCC1=O,2.5273,83.85,-0.2357,-0.0121,0.2236,1281.3782,0.182828,34.061,-2066.0520471941,-2079.0590537461,-2090.913953774,-1924.6949772911
CC1OCC2CC=CC12,1.5027,82.27,-0.2412,0.022,0.2632,1086.2858,0.185306,31.146,-2052.65096499,-2066.4172574321,-2078.27215746,-1910.414754978
CC1OC1(C)C,1.7972,56.95,-0.2545,0.0923,0.3468,616.1558,0.140619,26.504,-1461.623455723,-1471.228108477,-1480.119283498,-1358.888309752
CC12C3C4C(CN14)C23O,2.3012,74.45,-0.2105,0.0693,0.2798,901.7789,0.147928,29.895,-1740.7062009461,-1752.1168246021,-1762.192736615,-1617.4006824461
CC1=NOC(=N)NC1=N,1.5293,74.42,-0.2542,-0.0609,0.1933,1118.1563,0.113069,29.996,-1464.366297562,-1472.651298889,-1480.948222887,-1361.237703448
CC1CN=C(N1)C1CO1,2.3755,76.97,-0.2131,0.0204,0.2334,1255.8158,0.160087,31.92,-1810.38856536,-1821.897707929,-1832.566615947,-1681.6557215191
C1C=CCOCC=C1,1.3261,73.74,-0.239,-0.0101,0.229,895.8964,0.155747,28.048,-1751.7352991301,-1763.270169568,-1773.34670909,-1631.068455975
CC(C)(C#N)OC=NC,5.4003,81.35,-0.2637,0.0102,0.2738,1555.5821,0.155346,37.252,-1819.10466537,-1829.337454633,-1840.006362651,-1691.801287031
CC1C2C(C)C(O)CN12,1.4838,80.99,-0.2119,0.0617,0.2736,1081.9474,0.194973,35.478,-2038.2810088901,-2052.1445652271,-2064.591833751,-1889.4220688921
CC12CCC(O)(CC1)C2,1.3327,83.9,-0.2508,0.0727,0.3235,1116.3795,0.207744,35.067,-2184.7340793821,-2199.8827741511,-2212.92303868,-2028.8633538181
C1C2NC1C1=C2NN=N1,3.992,70.36,-0.2209,-0.0028,0.2182,901.7107,0.117845,23.975,-1469.056299828,-1478.7092707751,-1487.006194773,-1364.545303387
CC1C2CC(O2)C1C#N,4.9592,75.07,-0.2666,0.0301,0.2966,1033.2599,0.149146,29.9,-1799.0908933241,-1810.2743587221,-1820.350270735,-1676.3444853431
C(C1CN1)C1=NC=CO1,1.7148,74.13,-0.241,0.0028,0.2439,1303.2533,0.138026,28.414,-1691.341322934,-1701.555286927,-1711.038202935,-1576.248642226
COC1CCC2OC12,2.696,67.43,-0.2479,0.0811,0.3291,972.0853,0.154314,28.139,-1699.8152044701,-1711.10409138,-1721.180630902,-1579.4608607971
CC1CC2CCC12O,1.2479,74.09,-0.2416,0.0767,0.3183,908.1758,0.17665,31.725,-1874.7440058731,-1887.374507025,-1898.637038557,-1741.4981173041
CC(C)CC1OCC1O,2.4744,82.62,-0.2442,0.0619,0.306,1541.0167,0.203606,38.247,-2102.0666712311,-2115.8561815061,-2128.8970735441,-1948.8785466421
CC1C(O)C11C2CN1C2,1.6524,79.86,-0.2344,0.0564,0.2908,1111.7062,0.170603,32.974,-1857.5646919801,-1869.986232635,-1881.248136658,-1721.955604517
CC1OC=NCC1(C)O,1.7295,74.73,-0.2408,0.0245,0.2653,1070.8194,0.170297,35.146,-1888.0986524111,-1900.0916044191,-1911.353508442,-1752.470112169
O=C1CC2C3OCC3N12,3.1808,67.73,-0.2443,-0.0068,0.2375,875.4299,0.125823,26.189,-1597.3298070811,-1607.38312877,-1616.273048773,-1487.1053411951
CC12CC3(C#N)C(O1)C23,4.24,74.84,-0.2539,0.0149,0.2688,1099.9209,0.123839,29.364,-1649.082356838,-1658.5640178281,-1667.453310322,-1539.5399932351
CC(C)(C#N)N=COC,5.8955,81.26,-0.2686,-0.002,0.2666,1555.9465,0.155868,37.12,-1819.0406594521,-1829.2144628691,-1839.882743378,-1692.194107665
N=C1OC2CCCC1O2,2.5067,71.1,-0.2634,0.0225,0.2859,934.0239,0.151495,27.844,-1773.3554942161,-1785.0735972821,-1795.149509295,-1649.696688149
O=C1CC2(CN12)C#C,3.6411,66.34,-0.2554,-0.0245,0.2309,889.1917,0.094121,26.289,-1365.3083543311,-1372.5065100701,-1379.618069567,-1277.7953216821
CC12CC(O1)C2C#N,4.8821,66.1,-0.2604,0.0172,0.2776,848.3085,0.118193,26.975,-1495.403520211,-1504.2520246201,-1512.549576127,-1394.6105145951
COCCC(C)(O)C#C,0.2365,82.13,-0.2517,0.0358,0.2875,1701.1721,0.177761,40.258,-1956.9232120221,-1968.513930761,-1980.368830789,-1817.0690261741
C#CCCC12CC(C1)C2,0.6913,89.75,-0.2573,0.059,0.3162,1577.7297,0.182314,33.896,-2041.013810585,-2054.1770668781,-2066.031966906,-1900.0112832671
CC1C2OC1C2C#C,1.4651,71.23,-0.2439,0.0334,0.2773,946.2796,0.128989,28.48,-1571.884317131,-1581.502775083,-1590.393322595,-1464.752843106
OC1CC23OC4C2C1C34,2.272,71.06,-0.2304,0.0653,0.2957,931.7004,0.136784,27.544,-1663.108438006,-1674.0986306321,-1683.58154664,-1546.215433977
CCOC(C#C)C(C)O,1.8879,81.93,-0.2578,0.0381,0.2959,1528.5889,0.177777,40.09,-1959.9980061221,-1971.5906073881,-1983.445507416,-1820.251124313
O=C1C2CNC(=O)C1O2,3.9135,62.29,-0.2532,-0.0441,0.2091,918.5944,0.102283,26.434,-1462.722223982,-1470.796382285,-1478.500310278,-1365.884407593
CC1(NC1CO)C1CO1,3.073,75.33,-0.2458,0.0802,0.3261,1383.2313,0.169927,35.002,-1841.991801127,-1853.7714000751,-1865.033304098,-1707.342174925
CCC12CC3(O)C1NC23,1.9956,79.24,-0.2196,0.0746,0.2941,1172.9336,0.17066,33.217,-1870.3746607061,-1882.830714356,-1894.09199087,-1734.7241576491
Cc1cc(ccc1N)N,2.1043,89.71,-0.1699,0.0145,0.1844,1264.287,0.161139,34.837,-1911.120075094,-1922.442219981,-1933.111127999,-1782.074104262
COc1nc(=O)[nH]nn1,1.2351,63.89,-0.2638,-0.0899,0.1739,1094.6986,0.090214,26.63,-1294.3872871511,-1301.239057922,-1308.34998991,-1204.128275118
NC1C2OC(=O)C12N,3.2076,57.76,-0.2354,-0.0016,0.2338,803.6887,0.107678,27.734,-1347.866741676,-1355.664796019,-1363.369351521,-1253.307410466
CC12CC(C1O2)C(N)=O,2.2652,72.69,-0.2448,0.0229,0.2676,1238.8037,0.146176,33.548,-1752.5893388791,-1762.8334233041,-1772.9093353171,-1631.2152930811
C1C(=O)C(=O)CC12CN2,3.8099,69.51,-0.2379,-0.0931,0.1448,1135.5563,0.123902,29.528,-1628.965673316,-1638.298614673,-1647.188534676,-1519.762792082
CN1C2C3C4CC4C2C13,1.2018,82.38,-0.2074,0.097,0.3044,1056.2327,0.173047,29.38,-1920.404698258,-1933.847823565,-1945.109727588,-1783.745788238
CC1=CC2CC1C2O,1.3381,73.47,-0.2192,0.023,0.2422,913.4185,0.154414,28.998,-1744.456822239,-1755.8988213451,-1765.975360867,-1623.781821467
Cn1cnn(c1=O)C=O,5.4156,66.8,-0.2495,-0.0396,0.21,1130.6184,0.101631,27.921,-1439.299823048,-1446.69062405,-1454.393924534,-1343.124028654
NC1C2NC(=NC12)C#C,2.7539,78.86,-0.2199,-0.0281,0.1918,1097.9977,0.125221,31.247,-1595.798685121,-1604.94839385,-1613.838313853,-1486.256321518
CC12NC1C1(CO1)C2=O,4.6478,70.89,-0.2331,-0.032,0.201,1061.8193,0.122666,30.346,-1588.139310267,-1597.240700803,-1606.130620806,-1478.8937584211
FC1=C(F)C(=N)C=CN1,6.06,67.0,-0.2028,-0.0149,0.188,1033.2925,0.089048,28.005,-1363.423317295,-1370.2895207731,-1377.4004527611,-1273.6456046651
Cc1nc(cc(n1)F)N,3.5168,71.93,-0.239,-0.0131,0.2259,1152.2096,0.113053,30.041,-1550.667610332,-1558.918098664,-1567.215022662,-1448.120089552
OC1CC2C3C4C1C2N34,2.9342,72.35,-0.2378,0.0682,0.306,895.0256,0.150859,27.187,-1765.5856777781,-1777.478855855,-1787.554767868,-1642.066178709
CC1=CC(C)(NC1)C#N,3.6626,83.06,-0.237,-0.0005,0.2365,1227.8591,0.158884,34.488,-1881.681117868,-1892.744729047,-1903.413637065,-1753.2940314861
CCC(=O)CC#N,5.6727,58.49,-0.2718,-0.0345,0.2373,976.7854,0.111155,26.819,-1399.264121339,-1406.616644292,-1414.321199794,-1309.503351452
c1c(ncnc1O)C=O,2.4177,68.67,-0.2678,-0.0889,0.1789,1140.2614,0.091071,25.92,-1436.5927492221,-1443.733174133,-1450.844106121,-1346.5565028841
C1NC11C2C3COC2C13,2.2064,75.72,-0.2393,0.0823,0.3215,1045.649,0.150037,27.44,-1748.701920624,-1760.5681158141,-1770.644027827,-1625.1096305111
CC1C(O)C1(O)CCO,2.2123,75.19,-0.2329,0.0545,0.2874,1502.5699,0.17938,39.136,-1919.480377501,-1931.355985326,-1943.210885354,-1778.908948866
OCC1OC2CCCC12,2.6884,77.3,-0.2457,0.0709,0.3166,1179.5389,0.18492,31.969,-1985.2339080661,-1998.778062322,-2010.63296235,-1842.983265347
OCC1N2CC2C1=NO,1.802,72.58,-0.239,-0.0061,0.2329,1186.9626,0.135188,32.113,-1572.4553503211,-1582.152246898,-1591.635162906,-1456.741435703
CNC(C)C1=NOC=N1,1.359,73.51,-0.2214,-0.0224,0.199,1337.8638,0.147877,31.783,-1696.3450797,-1706.762984118,-1716.838896131,-1574.471536738
CCC(OC1CC1)C=O,2.0122,80.07,-0.2433,-0.0298,0.2135,1479.4816,0.179219,36.382,-1978.5678799591,-1990.785480189,-2002.640380217,-1838.707419021
C#CC1(CC1)C(=O)C#N,4.1996,74.53,-0.2703,-0.0902,0.1801,1105.5053,0.09839,31.424,-1533.546654776,-1540.5226723291,-1548.226600322,-1438.674824084
CCc1c(=O)cnon1,1.0455,71.17,-0.2596,-0.0923,0.1672,1156.5572,0.111087,29.327,-1483.569955489,-1491.822326348,-1500.118622837,-1381.118443586
OC(C=O)C1C2CCC12,2.6849,76.32,-0.2549,-0.0337,0.2212,1277.6184,0.158692,32.064,-1844.0908187321,-1855.6319642601,-1866.300872278,-1715.813546425
C1Oc2c([nH]nc2O1)N,3.224,64.92,-0.201,0.0262,0.2272,1010.0075,0.103683,27.499,-1388.450886251,-1396.2853361161,-1403.989264109,-1291.373361424
CN1C2COC(C2)C1=O,4.2972,71.67,-0.2299,0.022,0.2518,962.2363,0.150126,28.947,-1770.7990225501,-1782.089791987,-1792.165704,-1647.698071984
CC(O)C1(C)CCCO1,1.6256,80.77,-0.2471,0.0747,0.3218,1199.7224,0.205378,37.447,-2124.2535069441,-2138.626600589,-2151.667492627,-1969.406876068
OC12COCC1OC2=N,1.96,65.5,-0.2648,0.007,0.2718,959.7845,0.124825,29.127,-1571.3233240851,-1580.699563563,-1589.589483566,-1461.530584391
CNC1=[NH+]C(=N)C=N[N-]1,3.8166,79.56,-0.2176,-0.0411,0.1765,1226.0384,0.126235,30.633,-1535.565351229,-1544.53810242,-1553.428022423,-1425.859835286
C#Cc1cc(c(o1)N)O,1.6474,81.07,-0.1803,-0.0082,0.1721,1248.1335,0.099366,32.351,-1492.1015678531,-1499.04997501,-1506.753903003,-1396.509356829
CC1=CC(O)CNC1=O,2.1891,75.46,-0.2479,-0.0373,0.2106,1152.714,0.148674,32.726,-1782.1255600001,-1792.648258421,-1802.7241704341,-1659.9062595791
CC1(CO)C2OC2C1=O,2.6159,67.94,-0.2516,-0.0409,0.2108,1042.6238,0.133873,32.119,-1664.6922707221,-1674.410502605,-1683.893418613,-1548.990278775
CNc1ncnc(n1)N,2.2964,77.18,-0.2274,-0.0068,0.2207,1223.6641,0.127406,30.534,-1583.718509362,-1592.577053915,-1601.466346409,-1474.650542563
CC1(O)CCOC(=N)C1,2.7029,76.45,-0.2534,0.0243,0.2777,1145.8636,0.171161,34.523,-1892.3142578731,-1904.5011101621,-1915.763014185,-1756.634889402
CC(=O)Cc1ccno1,1.1145,72.1,-0.2463,-0.0356,0.2107,1249.587,0.123184,29.829,-1636.4763285371,-1645.3549533781,-1654.244245872,-1528.689735116
COC1CC2COC12C,1.5844,78.48,-0.2263,0.0645,0.2908,1097.5831,0.181271,34.173,-1961.851040199,-1974.8003159231,-1986.655215951,-1820.195903521
CC1C=CCCC2OC12,1.5451,84.03,-0.2392,0.0251,0.2644,1136.5573,0.184235,32.589,-2034.7142477341,-2048.1536079871,-2060.007880506,-1892.8288152531
c1cc(n(c1)C=O)N,3.7173,67.07,-0.206,-0.0297,0.1763,881.6405,0.108911,26.361,-1445.5303599091,-1453.526707096,-1461.231262598,-1351.115983278
CC1COCC(O)C1=O,2.2203,71.54,-0.2611,-0.031,0.23,1164.6855,0.159369,32.872,-1827.9255593831,-1839.3675584891,-1850.0364665071,-1698.981872518
O=CC1C2CN1C21CC1,3.5478,78.32,-0.2417,-0.0333,0.2084,1160.8964,0.147048,30.04,-1737.4594693801,-1748.6172069091,-1758.693118922,-1614.7839699161
OCC1CC2CC2C1,1.1307,73.72,-0.2574,0.0792,0.3366,1003.8829,0.178928,30.137,-1884.9309869791,-1897.826296929,-1909.088200952,-1751.537006286
O=C1NC2C3CC(N1)C23,4.0421,71.09,-0.2294,0.0613,0.2907,945.3989,0.140012,27.833,-1702.043488929,-1712.900649647,-1722.383565655,-1585.034395735
OC1CC23CC4C2C1N34,1.5151,75.58,-0.2297,0.0661,0.2959,952.0788,0.149556,27.919,-1735.3328413791,-1747.1419332501,-1757.217845263,-1611.7587490271
CC(=O)OC=NC,0.455,59.47,-0.2618,-0.0183,0.2435,1036.5637,0.110723,26.801,-1348.050601813,-1355.389947077,-1363.095130088,-1257.269502292
CNC(=N)NC(=O)C#C,2.8564,78.31,-0.2223,-0.0535,0.1688,1465.6578,0.122647,34.605,-1579.530514296,-1587.493603506,-1596.383523509,-1472.075873136
CC(C)C1N(C)CC1=O,2.5299,83.53,-0.2289,-0.0222,0.2066,1285.8136,0.191473,37.405,-2052.120719885,-2065.2795836151,-2077.727479648,-1904.496717599
CCCC1CC1,0.1174,64.07,-0.2707,0.0954,0.3661,856.0996,0.166165,26.225,-1637.746406753,-1649.193425931,-1659.270592962,-1522.286005771
CC(C)(C#CCO)O,2.1313,73.33,-0.256,0.0333,0.2893,1421.7084,0.149982,35.762,-1689.4336955741,-1699.06219367,-1709.138733192,-1571.478318808
CN(C)c1ccoc1O,2.2725,74.71,-0.1948,0.0353,0.2301,1180.6367,0.147117,33.032,-1754.3382064621,-1764.7705435871,-1774.8464556001,-1632.337906682
C1C2C3C4CCCC13C24,0.3271,85.81,-0.2647,0.0903,0.355,973.999,0.186307,28.661,-2053.978774034,-2068.5269426901,-2080.381842718,-1910.700271573
CC12C3C4C1OC4C23C,1.7571,77.84,-0.2361,0.0884,0.3245,945.097,0.15897,30.625,-1867.068315785,-1879.168571832,-1889.83747985,-1737.648977098
OC(C#N)C#CC=O,3.3631,62.29,-0.2894,-0.0878,0.2016,1316.7787,0.069522,27.296,-1202.464748759,-1206.942652983,-1212.86822047,-1130.293683651
COCC12CCC1C2C,1.0917,87.34,-0.2378,0.0886,0.3264,1441.0342,0.204971,36.386,-2140.396175969,-2154.6682406651,-2167.709132703,-1986.340833942
OCC1=COC(=N)N1,2.5981,61.13,-0.1953,0.0258,0.2211,1035.3049,0.107552,27.641,-1371.3876615231,-1379.0137784,-1386.717706393,-1277.396225958
CC(CO)CC1CCC1,1.2778,89.65,-0.2624,0.077,0.3395,1842.4254,0.228276,39.129,-2283.4462651541,-2298.989035575,-2313.215292114,-2116.960597346
CC(=O)NC(=NC)C=O,4.0982,77.29,-0.2415,-0.0598,0.1817,1406.9905,0.132785,34.464,-1663.793050325,-1672.5085228261,-1681.991438834,-1550.026296134
C1C2C3CC3C3(CO3)C12,2.0001,77.74,-0.2438,0.0646,0.3085,990.1505,0.160957,29.438,-1884.2426096061,-1896.6986632561,-1907.366943765,-1754.5904650801
O=C1C=CCNC1C#C,3.9829,78.38,-0.2308,-0.0542,0.1765,1134.2889,0.124178,30.65,-1661.478169624,-1670.628505862,-1679.518425865,-1552.5206444091
OCCC12CC3C(O1)C23,2.0029,74.33,-0.2314,0.0736,0.305,1295.0265,0.158937,31.503,-1815.2329348401,-1826.9937085181,-1837.662616536,-1686.52456385
O=C1CN2C3CCC2C13,2.5247,75.36,-0.2184,-0.0096,0.2088,992.6587,0.151151,26.972,-1799.627413519,-1811.56200719,-1821.637919203,-1675.999982902
CC1C2OC1C1CC2C1,1.5116,80.84,-0.2369,0.0757,0.3126,1008.8785,0.185984,29.745,-2003.512617727,-2017.866258593,-2029.720531112,-1860.170109348
CC(C)n1c(=O)[nH]cn1,2.4874,73.7,-0.217,0.0173,0.2343,1151.2337,0.14843,32.404,-1737.109946867,-1747.5611092621,-1757.637021275,-1614.954652364
CC12C3C4C(N14)C23C#N,3.373,74.54,-0.2381,0.0008,0.2389,971.6231,0.112242,27.994,-1551.838542126,-1560.5885276221,-1568.88545162,-1448.860550172
CC(O)C12CC1CC2C,1.2599,85.3,-0.2437,0.0713,0.315,1261.0705,0.204661,37.699,-2149.524549392,-2163.825479502,-2176.86637154,-1995.060699006
[NH3+]C1(CCC1)C([O-])=O,4.8521,63.58,-0.2502,0.019,0.2692,880.415,0.143273,29.313,-1616.0427529701,-1626.3094277191,-1635.792971236,-1502.1617921411
CC1N2CC2C1(C)O,2.5697,70.4,-0.2239,0.0673,0.2912,878.0115,0.1641,32.284,-1747.516556123,-1759.2039112481,-1769.873446775,-1620.344327165
CN=COC(CO)C=O,3.5189,74.13,-0.2504,-0.0396,0.2107,1522.8506,0.143767,35.041,-1693.088935499,-1702.650290132,-1712.726202145,-1572.364989025
CC1=C2COCC2CC1,1.8041,85.74,-0.2249,0.0214,0.2463,1199.8444,0.184421,31.969,-2051.720369143,-2065.1616119231,-2077.016511951,-1909.7276326231
CC12CCC3NC3C1O2,3.0427,78.07,-0.2383,0.069,0.3073,1073.8049,0.172654,31.493,-1910.686466375,-1923.5830313431,-1934.844935366,-1774.3714312871
C1CC1CCC#CCO,1.1713,89.58,-0.2395,0.0378,0.2772,2472.7446,0.180769,36.956,-2007.443961612,-2019.443816219,-2031.298716247,-1868.852323872
c1c(cnc(n1)O)C#N,3.0269,71.47,-0.2764,-0.0693,0.207,1172.41,0.080571,25.053,-1378.1076554041,-1384.515777312,-1391.033713295,-1294.506513861
CN1CC=CNC1=O,3.0377,67.58,-0.2079,0.0151,0.223,877.4043,0.132311,27.815,-1573.077839249,-1582.395092881,-1591.285640393,-1466.615289818
C1C2NC3CN=COC123,1.119,72.32,-0.2174,0.017,0.2344,955.8173,0.138873,27.313,-1659.374759456,-1670.203682269,-1679.686598277,-1542.5175234401
CN(C=NCC#C)C=O,2.4581,81.53,-0.2501,-0.0146,0.2355,1620.8491,0.133616,34.262,-1683.8921635951,-1692.817224102,-1702.30014011,-1569.662307762
CCC1=CNCC1=NO,1.9583,84.66,-0.1833,-0.0061,0.1772,1286.6745,0.159465,34.208,-1801.982454796,-1813.117602001,-1823.786510019,-1673.444766254
Cc1c(non1)CO,2.6353,59.04,-0.291,-0.0405,0.2505,904.5478,0.106698,26.782,-1340.512963705,-1348.174848595,-1355.879404097,-1246.571101351
CCC1=CCC2OC2C1,1.8189,84.63,-0.2331,0.0284,0.2615,1325.6987,0.183371,32.982,-2043.4805484641,-2056.7448337061,-2068.599733734,-1901.9314608071
CC1OCC2COC1C2,2.0683,76.76,-0.2385,0.0754,0.3139,1008.8309,0.185523,30.949,-1995.2746795751,-2009.1476485471,-2021.002548575,-1852.2854587631
CCCC1COCCO1,0.2443,83.08,-0.2322,0.0921,0.3243,1652.3501,0.206439,35.287,-2116.4830629971,-2131.0055037841,-2144.0463958221,-1962.0022698681
O=C1OCCC11CN1,3.415,61.17,-0.2639,0.0,0.264,814.0591,0.121159,25.023,-1488.2743904621,-1497.412804029,-1505.710355536,-1387.093584284
CC(C)(CC1CC1)O,1.2746,78.17,-0.2566,0.0662,0.3228,1197.5305,0.198075,36.469,-2011.144382185,-2024.677868788,-2037.12639233,-1865.4970332491
CC12CCCC(=O)C1N2,3.5137,79.65,-0.2405,-0.0196,0.2209,1135.004,0.172523,32.403,-1937.3135557721,-1949.9164465281,-1961.178350551,-1801.5093130101
CCC1C2CC(C#N)N12,3.912,79.37,-0.2494,0.0095,0.2589,1188.2026,0.159778,32.325,-1844.2495785091,-1855.6922051241,-1866.361113142,-1715.7464029621
CC12OC3C1C1(CN1)C23,1.6896,76.05,-0.2275,0.0776,0.3051,1041.2158,0.146952,30.199,-1723.7766356351,-1735.06866009,-1745.144572103,-1600.754751203
CC(CC=O)NC=O,4.6606,66.17,-0.2466,-0.0177,0.2288,1057.5653,0.139868,31.496,-1624.502201799,-1633.8100427961,-1643.292958804,-1512.592246739
CC(C)CC1CC(=O)O1,4.0822,79.66,-0.2733,0.0124,0.2858,1590.3033,0.18111,35.407,-2013.6632033111,-2026.2692316121,-2038.123504131,-1872.9217197371
OCC1OC(=O)C11CN1,3.8153,65.74,-0.2659,-0.0104,0.2555,1179.874,0.124016,30.341,-1563.7103848971,-1572.708863957,-1581.59878396,-1454.639908062
CCc1nc(on1)N,2.6907,63.52,-0.2407,0.0103,0.251,1025.9978,0.119851,27.871,-1441.781621143,-1450.313233507,-1458.610785014,-1340.996145635
Cc1c(ocn1)CC#C,1.318,76.62,-0.2353,0.0037,0.239,1236.6592,0.123367,31.163,-1679.0923472541,-1687.8755907271,-1696.76551073,-1571.0566327601
CC1C2OC1C2(O)CO,1.842,72.21,-0.2354,0.0561,0.2915,1216.267,0.157455,34.216,-1762.2749402941,-1773.6165379601,-1784.2848184691,-1633.2521872951
CCC(C)C(CO)C#N,3.6006,82.86,-0.2806,0.0287,0.3093,1566.3884,0.192403,39.197,-2064.2598814901,-2076.9179930381,-2089.365889071,-1917.5802802491
c1(=O)c(=O)onc(o1)N,5.555,56.37,-0.2669,-0.0892,0.1777,1017.0788,0.064803,26.935,-1169.235637173,-1174.315950037,-1180.2402625061,-1092.493169
C#Cc1c(c[nH]n1)N,3.0007,69.76,-0.2009,-0.0022,0.1987,878.7469,0.09691,27.435,-1342.165194902,-1349.174470432,-1356.28540242,-1254.347192879
CC12C(O)C1C1C(O)C21,3.0062,75.56,-0.2092,0.0609,0.2701,1057.1509,0.158528,33.212,-1808.268839958,-1819.954312556,-1830.623220574,-1679.0258313
Cc1cn[nH]c1C2CC2,2.8629,83.34,-0.2137,0.023,0.2367,1243.2544,0.160909,31.935,-1875.212127587,-1886.613966117,-1897.282874135,-1747.5793070231
N#CCC12CC3CC1C23,4.1771,79.22,-0.2618,0.0355,0.2973,1160.3141,0.14908,29.303,-1831.212451525,-1842.4963183631,-1852.571602867,-1708.988131032
CC(=O)C#CC(O)C=O,4.2193,74.44,-0.267,-0.0699,0.1971,1773.4243,0.107967,33.421,-1552.1271962661,-1559.1615721561,-1567.458496154,-1452.4844146471
c1c2c(ncn1)CCC2,2.946,79.86,-0.2441,-0.0339,0.2102,1051.0193,0.140751,26.246,-1788.775272873,-1799.7259324321,-1809.20884844,-1672.0058881171
CC1(CN2CC12)NC=O,3.4373,75.48,-0.2371,0.0228,0.2599,1151.3214,0.15915,32.871,-1799.1611743321,-1810.598780875,-1821.267688893,-1670.152226531
CC(=O)C1CC(C1)=NO,2.6679,77.6,-0.2438,-0.0189,0.2249,1512.1002,0.144716,34.119,-1730.5832257581,-1740.5832091821,-1750.659121195,-1609.8078235461
CC12C(O)C3(O)C1CC23,2.6023,75.38,-0.2469,0.0628,0.3097,1040.0175,0.157658,33.777,-1815.827185863,-1827.303697964,-1837.9726059821,-1686.693363771
OC1C2CCCC2C1=O,2.2184,74.5,-0.2471,-0.0289,0.2182,1074.6735,0.160365,31.15,-1873.1953136611,-1884.9667549921,-1895.63566301,-1744.335085493
COC12CC(C1)C21CO1,2.3895,76.32,-0.2526,0.0931,0.3457,1103.0268,0.158276,31.68,-1807.0269996471,-1818.713099754,-1829.381380263,-1678.217599708
OC1(CC1C#N)C=O,4.3481,62.13,-0.2756,-0.061,0.2146,948.3817,0.09374,27.484,-1353.4591018841,-1360.2117262331,-1367.32328573,-1266.335752324
CCC1CN=C(CO)O1,3.3924,76.41,-0.2532,0.022,0.2752,1480.2005,0.170729,34.105,-1891.1677989301,-1902.9561830041,-1914.218087027,-1756.794904197
CC1(CN1)C1=NOC=C1,2.0788,74.26,-0.2516,-0.0065,0.2451,1151.9054,0.136842,29.734,-1671.732921702,-1681.925550389,-1691.408466397,-1555.768003484
OC1CCCC2OC2C1,2.9943,77.42,-0.2581,0.0726,0.3306,1220.639,0.184297,33.01,-1983.3218881431,-1996.8007814631,-2008.655053982,-1840.822124351
N=C1CC2C(O1)C2C#N,5.4128,70.01,-0.2681,0.0021,0.2703,977.967,0.114128,27.63,-1574.1502521301,-1582.8939625361,-1591.190886534,-1471.235638585
OC1CN2CC2C=C1,1.7838,69.56,-0.2177,0.01,0.2277,890.837,0.143524,27.668,-1631.306281886,-1641.969542323,-1651.452458331,-1517.0795635981
CC1CC11OC(=O)C1N,2.9885,72.9,-0.2448,0.0032,0.248,1178.8351,0.146982,33.164,-1753.2821088151,-1763.661735184,-1773.737647197,-1631.262983765
C1C2CC3N=COCC123,2.1403,76.48,-0.2414,0.0286,0.27,968.0019,0.150678,27.802,-1790.147007547,-1801.827460073,-1811.902744577,-1666.81450616
COC=NC(C)CC=O,5.6349,81.72,-0.2326,-0.0115,0.2211,1859.4171,0.166911,36.889,-1875.7254299491,-1886.602670955,-1897.864574978,-1743.172938825
C1CC1C1C2CCOC12,1.3979,82.49,-0.229,0.0847,0.3137,1235.812,0.184398,31.421,-2019.083626053,-2032.6880211731,-2044.542921201,-1877.3381280791
CC12CC(O)CCC1N2,2.4129,81.42,-0.2321,0.0696,0.3017,1224.4683,0.195827,34.963,-2049.6571195511,-2063.714576169,-2076.162472202,-1900.645067357
OC1C23CC=CC12CO3,2.4129,71.82,-0.2212,-0.0049,0.2163,904.5914,0.136558,29.167,-1695.9001758191,-1706.4755849961,-1715.958501004,-1579.305238565
CC12NC3C1OC23C#C,1.5618,76.27,-0.2393,0.0036,0.243,992.6211,0.122245,30.673,-1584.616474741,-1593.9042354501,-1602.794155453,-1475.256088748
O=C1C=CC2OC12C#N,5.7273,65.05,-0.2753,-0.1005,0.1748,954.1409,0.077383,25.959,-1374.8427260771,-1381.1021283521,-1387.619436826,-1291.6789583071
CN1C(CO)C1(C)C,1.3688,75.7,-0.216,0.0722,0.2882,1088.7171,0.185948,36.344,-1880.720401589,-1893.0886039791,-1904.944131516,-1741.781123863
CC1(C#N)C(N)C1C#C,4.1846,81.55,-0.2434,0.0047,0.2481,1193.1107,0.134062,35.605,-1717.852323166,-1726.859587352,-1736.34250336,-1603.106027426
O=CC1CCC2CN1C2,2.8042,78.22,-0.221,-0.0221,0.1989,1103.4173,0.173207,30.163,-1915.1141698791,-1928.0672106571,-1939.32911468,-1779.273531595
C(Cn1nnnn1)CO,6.1017,66.76,-0.2884,-0.0437,0.2446,1622.0428,0.124204,29.278,-1442.734807314,-1451.4703601031,-1460.3602801061,-1334.490759832
CC1OC2(CO)CC12,1.1935,67.9,-0.2327,0.0689,0.3016,1040.0838,0.152686,30.624,-1683.6129220901,-1694.487025551,-1704.563565073,-1563.62065111
CCC(C)COC(C)=O,2.0041,83.68,-0.2652,0.0196,0.2848,1930.1349,0.202581,39.679,-2145.9333153851,-2159.171245249,-2172.2121372871,-1993.7347724891
CN1C2C3CC3C12CO,1.5433,78.96,-0.2119,0.059,0.2709,1130.348,0.169915,34.014,-1858.257461916,-1870.4794547091,-1881.741358732,-1723.0788456271
FC1=CC(=N)NN=C1F,1.137,62.47,-0.2244,-0.0653,0.1591,1071.2158,0.077343,26.585,-1241.258610157,-1247.5085997971,-1254.0265357801,-1157.697001681
OCC#CC1CC(=O)N1,2.5223,76.22,-0.252,0.0137,0.2657,1873.5812,0.123092,32.439,-1612.7031500721,-1621.035842083,-1629.925762086,-1505.7536536571
O=C1C2C3NC1C23C#C,3.8525,75.04,-0.2302,-0.0116,0.2186,1010.0334,0.100714,27.92,-1491.3824425391,-1499.360591965,-1507.064519958,-1395.081773854
CC12OC3C1C2C3C#C,1.5326,78.42,-0.2291,0.0492,0.2783,1145.8577,0.134332,30.983,-1725.6447299281,-1735.812885764,-1745.295801772,-1609.897557333
CCC12CC(O1)C21CO1,0.4935,75.98,-0.2447,0.081,0.3258,1147.4198,0.157487,32.274,-1804.4924907961,-1816.0806994991,-1826.749607517,-1675.779099734
OCC1CC(C=O)C1O,1.9762,71.44,-0.2545,-0.0394,0.2151,1172.374,0.158101,33.966,-1803.0303948261,-1814.0670231181,-1824.7359311361,-1674.913764823
CC1OC(C#C)C(=N)O1,2.1248,71.5,-0.2672,0.0082,0.2754,1067.6439,0.12294,31.458,-1611.5905766151,-1620.4773590731,-1629.367279076,-1502.7943212131
CC1C2CC3CC1C23O,1.1744,81.24,-0.2288,0.0765,0.3053,1032.592,0.183417,32.827,-2014.8579804471,-2028.4849658911,-2040.339865919,-1872.2207921841
C1C(=O)COC(=N1)C#N,2.894,66.31,-0.2661,-0.064,0.202,1197.8908,0.088911,27.337,-1404.056407572,-1410.680392576,-1417.791324564,-1315.1961131
CCC1OCC(C)=C1,1.7042,78.6,-0.2247,0.0242,0.2489,1197.6177,0.176163,32.027,-1900.083446802,-1912.324892374,-1923.587423906,-1767.626337046
CC1OC2(C)C1CC2=O,3.5404,76.02,-0.2296,-0.0276,0.202,1099.8868,0.157113,33.384,-1858.9527418881,-1870.2748867751,-1880.943794793,-1730.4301135621
CCC12NC1CN1CC21,2.4147,81.4,-0.2188,0.0728,0.2915,1121.3055,0.184477,32.329,-1963.039542245,-1976.618209496,-1988.473109524,-1820.466987409
NC1(CC1C#N)C#C,4.6259,70.34,-0.266,0.0056,0.2716,979.2627,0.106237,29.811,-1439.365711493,-1446.7464723511,-1454.450400344,-1345.8154147551
CCCC(C)CCC,0.0897,89.88,-0.2935,0.0861,0.3796,1854.9659,0.245049,39.753,-2330.3638580661,-2346.5096646361,-2361.330172198,-2159.9669266611
C1C2N1C1(CC1)C21CC1,1.4947,83.23,-0.2231,0.0843,0.3074,1040.8397,0.171117,31.85,-1927.243918849,-1940.121031038,-1951.382935061,-1791.270248657
O=C1OC2C1NCC2=O,2.7539,61.28,-0.2497,-0.0562,0.1935,977.1975,0.102122,26.248,-1466.0668469521,-1474.072606774,-1481.776534767,-1369.5038795051
OCC1=CCC(C1)C=O,3.5221,79.33,-0.2376,-0.0178,0.2198,1578.5428,0.158192,33.214,-1872.4592456041,-1883.5046590221,-1894.17356704,-1744.992714925
OC12CC1OC(=N)C=C2,4.6168,74.02,-0.2362,-0.0395,0.1967,1060.1874,0.124661,29.928,-1619.856125163,-1629.303900667,-1638.19382067,-1510.155001783
O=CC12NC1C1NC21,2.8945,64.17,-0.2204,-0.0307,0.1897,813.5079,0.106836,24.96,-1347.532906888,-1355.928977308,-1363.63353281,-1252.718179515
C1C2CC11CCOCC21,1.1567,82.31,-0.243,0.0914,0.3344,1028.4868,0.186477,29.46,-2006.3062877951,-2020.6787539311,-2032.533653959,-1863.0033124831
CC(C=O)C1=CCCC1,2.8252,86.39,-0.2283,-0.0234,0.2049,1414.2458,0.181836,34.498,-2057.3233970041,-2070.007236421,-2081.86150894,-1916.878725187
CC1CNC(=O)C1C#C,3.8632,77.74,-0.2381,0.0201,0.2581,1131.8813,0.147597,33.388,-1811.3461440941,-1821.755890895,-1831.831802908,-1689.532841996
O=C1CC2CN2C(=O)N1,3.3373,66.93,-0.2645,-0.0255,0.2389,1023.7815,0.11497,27.21,-1547.542615512,-1556.384844831,-1564.681768829,-1444.2019233561
N=CN1CC1(C#C)C#N,3.7735,76.27,-0.2663,-0.0275,0.2388,1149.4887,0.099087,31.181,-1464.145414394,-1471.146532307,-1478.8504603,-1368.699412967
OCC1OCOCC1O,2.061,66.99,-0.2511,0.078,0.3291,1183.3673,0.160185,32.688,-1754.6739237771,-1766.166123603,-1776.835031621,-1625.4440928081
CC1=C(F)OC=NC1=N,2.1749,67.93,-0.2381,-0.0379,0.2001,1041.0241,0.101125,28.014,-1454.7892552041,-1462.450512585,-1470.154440578,-1358.46913374
COCCC(C)NC=O,2.7851,80.83,-0.2486,0.0304,0.279,1715.0012,0.191957,38.35,-2013.4021595671,-2025.9466919861,-2038.394588019,-1867.2866889171
CC1C2CC2(C=O)C1O,3.9371,77.71,-0.2432,-0.0229,0.2203,1197.4706,0.157653,33.86,-1852.434178396,-1863.6207813391,-1874.289689357,-1724.0100689831
OC1C2C3CC1(C#C)C23,0.8405,78.98,-0.2401,0.0349,0.2751,1011.995,0.135545,31.012,-1734.762435698,-1745.0473082081,-1754.530224216,-1618.817597768
OCCC1OC2CC12,1.0327,67.71,-0.2347,0.0803,0.315,1173.6052,0.153327,29.517,-1677.8329366911,-1688.819364263,-1698.895903785,-1558.045861154
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CC1(C)C(CO)OC1=N,1.2663,76.38,-0.2625,0.026,0.2885,1253.1389,0.169319,36.181,-1878.0057976551,-1889.607184047,-1900.86908807,-1743.2369447431
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CC1CC(O)C1OC=O,3.4973,73.3,-0.2684,0.0007,0.2691,1299.9239,0.157469,34.078,-1818.3434969531,-1829.306079183,-1839.974987201,-1690.792252559
C1C2C3C2C2C4C1C4C32,0.0785,79.88,-0.2225,0.0843,0.3069,828.5302,0.164069,25.84,-1928.706014819,-1942.0612888661,-1952.730196884,-1798.1979480171
CCCCC(C)C1CC1,0.0781,97.25,-0.2697,0.0909,0.3606,2144.3072,0.250717,41.603,-2468.2802961221,-2485.1433454791,-2500.556221537,-2289.326024484
N#CCC1CO1,4.8091,46.97,-0.2893,0.0256,0.3149,629.6714,0.084551,19.788,-1092.497561563,-1098.598204061,-1104.525026566,-1022.402296227
CC12OCC1C1OC21,2.8488,63.28,-0.2413,0.0588,0.3002,749.5683,0.129989,26.171,-1541.906957183,-1551.984124214,-1560.874671726,-1433.923325936
CC1C2C3CN3CC12O,2.5435,77.6,-0.2189,0.0716,0.2905,1046.5746,0.171704,32.894,-1894.846884197,-1907.4667176961,-1918.728621719,-1758.792892853
COC(C)(C=O)C1CO1,1.7185,72.1,-0.2484,-0.0397,0.2087,1180.0861,0.154979,35.541,-1790.2310937531,-1800.790815205,-1811.459095714,-1662.708087264
NC(=O)C1C2CC1(O)C2,4.2986,72.2,-0.2521,0.0195,0.2715,1075.9222,0.147981,32.319,-1741.8652100691,-1752.619459311,-1762.695371324,-1619.612024162
CCn1ccc(n1)C=O,5.4431,79.46,-0.2437,-0.0436,0.2001,1345.4701,0.136544,30.342,-1712.5184966661,-1722.2919493411,-1731.77423784,-1597.5318649791
Cc1c(c(on1)C#N)N,5.6622,74.21,-0.2383,-0.0534,0.1849,1164.4671,0.101107,30.18,-1459.88713832,-1467.085921568,-1474.789849561,-1363.839355762
CC1(N)C(=O)OC11CC1,3.0105,72.17,-0.243,0.0081,0.2511,1066.2152,0.146465,33.671,-1754.878491711,-1765.2926310751,-1775.3685430881,-1632.559417359
CCCC1=NCC(=N)N1,3.7106,83.47,-0.2258,0.005,0.2307,1678.103,0.171427,34.243,-1904.479147347,-1916.313967087,-1927.57587111,-1770.107507632
C1COC(O1)CC(=O)N,4.8937,68.92,-0.2389,0.0345,0.2734,1370.4016,0.148156,31.86,-1722.277516634,-1732.6571430031,-1742.732427507,-1601.176437251
C1C2CC1N=CO2,1.9921,56.02,-0.2483,0.0166,0.2649,537.4677,0.116975,20.087,-1370.7218744741,-1380.0686210291,-1387.77380404,-1277.265076577
C1OC2OCC1C=C2,2.2208,63.31,-0.2389,0.0054,0.2443,684.0649,0.133825,23.822,-1585.887807975,-1596.463217152,-1605.353764664,-1477.446095158
[O-]C(=O)CC1CCC[NH2+]1,6.3012,75.51,-0.2487,0.0275,0.2762,1436.6944,0.173723,31.634,-1905.8822574711,-1918.3364285941,-1929.598332617,-1770.664108115
CN=C1CNC(=O)N1C,3.3164,77.71,-0.2308,0.0103,0.2411,1236.7955,0.148126,32.986,-1743.636040467,-1753.695637246,-1763.771549259,-1622.037346447
C#CC1C2OCC3C2N13,0.8769,72.94,-0.2337,0.0255,0.2591,913.1506,0.125273,27.732,-1618.5678491861,-1628.447350882,-1637.337270885,-1508.621369787
c1c(oc(=O)c(n1)O)F,3.1409,58.36,-0.2402,-0.0738,0.1664,1029.7679,0.065253,25.547,-1222.4841683861,-1227.967969537,-1233.8929095151,-1145.5289746621
CCC(=O)NC1COC1,2.9237,77.58,-0.2495,0.0251,0.2746,1730.7001,0.17011,34.362,-1883.5542322331,-1895.126125702,-1906.387402216,-1750.1056582571
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COC12C3C4N3C1C24C,1.3882,75.38,-0.2054,0.0677,0.2731,1047.0511,0.145724,31.172,-1715.117011435,-1725.9176963431,-1735.993608356,-1592.8556679111
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CC1CC(NC=O)C1=O,2.8033,75.65,-0.2485,-0.0294,0.2191,1437.1964,0.146304,33.097,-1773.8248709481,-1783.9302758841,-1794.0061878971,-1652.9415371881
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CCOC1(C)C2COC12,1.4102,78.92,-0.2247,0.0735,0.2981,1241.2531,0.180551,35.059,-1954.5593856191,-1967.318526116,-1979.173426144,-1813.216748423
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OC12C3C1C1N=C2OC31,3.84,63.57,-0.213,-0.0355,0.1775,775.9209,0.100823,25.397,-1414.208875683,-1422.869127392,-1430.573055385,-1316.605498314
C1C2OCCCC=CC12,0.9089,84.83,-0.2207,0.016,0.2367,1099.1394,0.185107,31.962,-2025.584619293,-2039.299455997,-2051.153728516,-1883.062892686
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CC12CC(O)(C1)C21CO1,2.5487,76.12,-0.2499,0.0757,0.3257,1049.2065,0.157618,33.472,-1818.0611179031,-1829.5809281251,-1840.2492086341,-1688.941101009
CC1OC(=O)NCC1O,6.0678,68.78,-0.2495,0.0464,0.2958,1098.8736,0.148087,32.697,-1730.415680855,-1740.8655882321,-1750.9415002451,-1608.1122942281
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OC(C=O)C1CC(=N)O1,0.6835,67.66,-0.2727,-0.0517,0.221,1356.7113,0.12265,30.895,-1575.7598127151,-1584.601414525,-1593.491334528,-1467.1511825041
CC#CCC12CC1CC2,0.1464,91.53,-0.2366,0.0595,0.2961,1649.0225,0.181628,35.027,-2059.8378255671,-2072.4356962511,-2084.290596279,-1920.3030418001
COC(C)C1(C)CC1O,2.8021,82.45,-0.2187,0.0747,0.2934,1296.9079,0.203082,39.724,-2097.5856294621,-2111.3538044311,-2124.394696469,-1943.556015304
CC(O)C(C)(C)C1CC1,1.3713,88.16,-0.2604,0.0715,0.3319,1324.0689,0.226566,41.971,-2283.0816824251,-2298.432435092,-2312.658691631,-2115.880026848
CN1CCOC2C(O)C12,3.136,75.22,-0.2111,0.0703,0.2814,1058.8428,0.17217,32.238,-1847.63122451,-1860.249802991,-1871.511707014,-1711.52452241
c1cncncc1=O,1.6683,66.82,-0.2527,-0.0948,0.1579,787.3565,0.085405,22.731,-1299.7054259261,-1306.4793855811,-1312.997949073,-1218.202674479
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OC1COC2CC12,1.4206,55.29,-0.2355,0.0702,0.3056,644.2851,0.126287,23.829,-1422.238480847,-1431.701316567,-1439.999495583,-1323.043740654
CC1CC1(N)C#N,5.2004,62.02,-0.2505,0.0305,0.281,775.4731,0.124694,27.938,-1437.259791289,-1445.746223005,-1454.043774512,-1338.998784488
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c1nc([nH]n1)NC=N,4.4329,62.61,-0.2288,-0.0109,0.218,890.9443,0.099751,23.724,-1277.265704086,-1284.776986816,-1291.888546313,-1188.584249679
C#CC(=O)c1ccn[nH]1,2.3477,75.26,-0.2651,-0.0835,0.1815,1138.7289,0.090137,27.497,-1438.2292926941,-1445.0365103261,-1452.147442314,-1348.920956796
C1CC(=O)NC(=O)C1,3.105,62.72,-0.2599,-0.025,0.2349,906.9158,0.121259,25.704,-1532.8934179071,-1541.931430034,-1550.228981541,-1431.916552154
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C#CCOc1c[nH]nc1,1.0386,74.08,-0.2154,0.0174,0.2327,1500.9732,0.112782,29.822,-1539.0235533281,-1547.193092999,-1555.490016997,-1437.066518517
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CC12OC3(C=O)C1OC23,3.0185,67.03,-0.2464,-0.0455,0.2009,1057.8632,0.108921,29.172,-1491.9597508191,-1500.379039072,-1508.6759630701,-1389.31120109
CCC1(O)CC(C)(O)C1,0.3898,82.02,-0.2482,0.0667,0.3149,1382.714,0.202633,40.372,-2112.8441383061,-2126.732795003,-2139.773687041,-1958.3106344211
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CC(C#N)C(O)C1CO1,4.9073,72.11,-0.2848,0.0353,0.3201,1309.1987,0.146395,33.764,-1743.1252481411,-1753.2720686711,-1763.347980684,-1621.603737728
CCN=COC(=O)C=O,2.5689,72.53,-0.2653,-0.0979,0.1674,1733.6707,0.120678,32.649,-1589.21046813,-1597.336082171,-1606.226002174,-1481.892623932
CC1C=CC2=CCCC12,0.4519,92.67,-0.2044,-0.0112,0.1933,1124.1088,0.185332,31.513,-2108.6643008571,-2122.4588312041,-2134.313103723,-1966.3552998011
CC1CCOC1OC=O,4.1973,72.63,-0.27,0.008,0.278,1277.0872,0.158924,32.264,-1836.4709769451,-1847.649422271,-1858.3183302891,-1708.550757259
CN(CC1CN1)C(N)=O,3.7719,76.5,-0.234,0.056,0.29,1419.1681,0.171335,35.673,-1829.385145317,-1840.883620233,-1852.145524256,-1695.226231153
Cc1ncc(n1C)OC,3.1615,79.88,-0.1887,0.0483,0.237,1273.503,0.158826,34.03,-1836.182322805,-1846.923394358,-1857.592302376,-1708.640491046
CN1CC2(C)C(C=O)C12,3.0347,82.88,-0.2176,-0.0188,0.1988,1227.6376,0.169063,34.453,-1902.834446258,-1914.789120217,-1926.05102424,-1767.831532489
O=CC1NC11CC2NC12,4.9287,75.03,-0.2402,-0.022,0.2181,1201.1618,0.135788,29.828,-1642.863115139,-1653.0645289521,-1662.54744496,-1526.8944318671
c1coc(c(c1=O)F)N,5.6033,65.59,-0.224,-0.0309,0.1931,1025.387,0.089343,28.269,-1392.7863459321,-1399.6506668831,-1406.761598871,-1302.910741898
CC(O)(CN)C#N,5.7183,57.27,-0.271,0.0247,0.2957,777.5164,0.124491,28.987,-1392.985266285,-1401.311683206,-1409.609862222,-1294.599385193
NC(=[NH2+])OC1=NC=N[N-]1,5.4807,64.92,-0.243,0.0112,0.2542,1194.9144,0.103671,28.095,-1376.03311065,-1383.709428247,-1391.41335624,-1279.1770965
O=C1CC2C3CC12C=C3,2.9692,78.22,-0.2379,-0.0297,0.2082,948.1889,0.136781,27.92,-1731.049464945,-1741.9787891981,-1751.461705206,-1614.5015908661
CC(=O)C(C(=O)C)OC,3.7312,72.62,-0.2388,-0.0283,0.2104,1254.4199,0.153588,37.339,-1826.0298546941,-1835.963949673,-1846.632857691,-1699.7675137861
CCC1NC1C(=O)C#N,4.4963,76.84,-0.2784,-0.0895,0.189,1434.7065,0.134643,32.804,-1685.7746905951,-1695.0059754941,-1704.488891502,-1571.376034841
OC1(CC1)C1CN2CC12,2.992,78.37,-0.2255,0.0599,0.2854,1170.3136,0.170558,33.132,-1880.1631735971,-1892.4893328841,-1903.751236907,-1745.2882716641
CC1OC(=O)OCC1=O,2.6255,62.03,-0.2688,-0.0535,0.2153,1101.8984,0.111402,29.263,-1546.0798920331,-1554.287709753,-1562.584633751,-1443.8009451051
CC1=CCC(O)C2OC12,1.6887,76.9,-0.2357,0.0026,0.2382,1181.6645,0.159394,32.585,-1860.259843135,-1871.8668771081,-1882.5357851261,-1731.2985860181
CNc1c(n[nH]n1)C=O,4.3269,72.77,-0.2266,-0.0546,0.1719,1233.624,0.113861,29.573,-1470.004465927,-1478.046621271,-1486.343545269,-1367.266182411
OC1C2CCOC=NC12,1.824,72.74,-0.2306,0.0161,0.2467,1006.6713,0.149653,30.12,-1739.24787003,-1750.374859618,-1760.450771631,-1616.3897654471
NC1(C#N)C2C3CC1N23,5.2828,71.77,-0.2588,0.0163,0.2751,964.9452,0.125967,28.933,-1590.856424237,-1600.463587027,-1609.35350703,-1480.768755313
O=CC1CC2CC1CO2,2.9996,74.1,-0.2411,-0.0243,0.2168,1024.0268,0.161418,28.985,-1874.246391236,-1886.507289587,-1897.176197605,-1744.8377202021
C1CC1OC=NCC=O,4.1884,78.78,-0.2419,-0.0212,0.2207,2089.0941,0.144295,33.165,-1737.539163023,-1747.465727894,-1757.541639907,-1617.506731467
CN1CC2(O)C1C2(C)O,1.8168,76.38,-0.1944,0.0604,0.2548,1159.4485,0.1681,36.819,-1836.7991641521,-1848.586920717,-1859.84882474,-1701.23337481
CC(=O)CCNCC#N,3.6565,78.16,-0.2494,-0.0208,0.2285,2201.9571,0.156871,35.672,-1828.2619042071,-1838.485908344,-1849.154816362,-1702.035331312
CCC(C)(C=O)C1CO1,3.4554,78.68,-0.2519,-0.0283,0.2236,1228.5051,0.179022,37.096,-1978.9726232641,-1991.153827972,-2003.0087280001,-1838.5317165011
CC1CC1C(O)CO,2.6228,71.41,-0.2519,0.0645,0.3164,1204.475,0.175981,34.146,-1825.7261403381,-1837.6814418061,-1848.943345829,-1693.3135837211
NC1=CC(=N)N=NN1,6.2463,67.64,-0.2112,-0.049,0.1622,862.1809,0.097603,26.039,-1239.049778477,-1246.27679963,-1253.388359127,-1150.55657677
CC(C1CCO1)C(N)=O,3.7335,75.36,-0.2373,0.0262,0.2634,1311.3962,0.170096,35.343,-1887.7554049881,-1899.270195138,-1910.532099161,-1754.0075092191
c1cc(n(c1)CC=O)O,2.5752,72.32,-0.1927,-0.0333,0.1594,1251.095,0.123139,31.284,-1645.294085005,-1654.0133225601,-1662.903242563,-1537.39077491
O=CC1(CN1)C#CC#C,1.6984,87.83,-0.2478,-0.052,0.1957,1579.1393,0.098495,31.58,-1503.477678514,-1510.4003578021,-1518.103658286,-1408.6798938841
CCC1(C)OCC11CO1,1.7063,78.2,-0.2494,0.0758,0.3252,1197.4124,0.180001,35.787,-1966.9489233151,-1979.5700118321,-1991.4249118601,-1825.652094276
CN(C=N)C(=O)CC#N,4.7073,74.08,-0.2693,-0.0341,0.2352,1459.4993,0.123379,32.591,-1604.053566016,-1612.297779258,-1621.187071752,-1496.243754762
CCCC1(CO)CN1,2.189,74.53,-0.2459,0.0658,0.3117,1186.9501,0.188419,34.173,-1886.558745325,-1899.3693415601,-1911.224869097,-1747.5730319331
N=C1NC(=CCO1)C#C,2.8254,79.84,-0.2166,-0.0328,0.1837,1187.708,0.113096,30.396,-1557.552011571,-1565.82948279,-1574.126406788,-1454.996333174
Cc1c(oc(=O)[nH]1)CO,4.0519,68.44,-0.2111,0.0178,0.2289,1241.112,0.124042,31.83,-1610.3537563761,-1619.0516586251,-1627.941578628,-1501.501025164
CC1CCC(O)CC1,1.6558,77.28,-0.2556,0.0623,0.3179,1058.8825,0.201857,33.106,-2032.091260114,-2046.365207337,-2058.813730879,-1885.4467993771
CC1=CC(=NC)OC1=O,2.432,80.54,-0.268,-0.0784,0.1896,1282.5172,0.123294,30.904,-1667.927079617,-1676.656984825,-1685.546904828,-1559.425125936
CC1C[NH2+]C1CC([O-])=O,6.454,75.52,-0.2461,0.0288,0.275,1388.6588,0.171739,33.21,-1889.1026668111,-1901.2386908711,-1912.5005948941,-1754.1643864691
COC1CCC2(CO2)C1,2.5561,79.2,-0.2515,0.0698,0.3213,1429.3391,0.182121,33.679,-1976.7888919441,-1989.8134687481,-2001.668368776,-1835.5215558281
CC1N=C2NCC2C1=O,2.0038,74.75,-0.237,-0.0299,0.2071,1085.2493,0.13689,29.722,-1686.070247334,-1696.267268584,-1705.749557083,-1569.936529195
O=CN(CC1CN1)C=O,6.1217,71.59,-0.2564,-0.0416,0.2149,1399.3272,0.134868,31.553,-1638.588523831,-1647.960998255,-1657.443914263,-1524.071268876
COCC(=O)C(C)OC,3.5521,77.29,-0.2422,-0.0128,0.2293,1658.7584,0.177713,38.317,-1929.1484086641,-1940.730342277,-1952.584614796,-1789.760462003
OCC(=O)C1(CO1)C=O,3.2633,63.59,-0.2742,-0.0661,0.2081,1185.6553,0.10866,31.576,-1501.1351874171,-1508.80773996,-1517.104663958,-1399.632469122
COC(=O)C(C)N,2.0557,57.51,-0.2358,0.0132,0.2491,856.831,0.135627,29.208,-1467.879720453,-1476.745167605,-1485.635715117,-1363.723266597
CC1=CC2C3C=CC2C13,0.3527,84.65,-0.209,-0.0151,0.194,1049.4396,0.160951,29.404,-1940.0476124851,-1952.5419441841,-1963.210852202,-1810.4670039851
CC#CC1CC1CCO,1.2977,89.35,-0.2258,0.0566,0.2824,1843.8291,0.180294,37.712,-2014.0008031531,-2025.8381329291,-2037.693032957,-1875.1851447001
CN1C2CC1(C#N)C2N,3.2526,78.47,-0.2284,0.0072,0.2356,1057.3861,0.147972,32.882,-1702.876193372,-1713.4045393741,-1723.480451387,-1580.593514542
CCC#CC(N)CC#N,4.1237,86.68,-0.2522,0.0191,0.2713,2057.8955,0.158097,36.834,-1857.40153964,-1867.6136211061,-1878.282529124,-1731.246502771
CC(=O)CN1CCC1=O,3.7393,74.71,-0.2381,-0.0229,0.2152,1341.3838,0.145782,32.797,-1777.560432025,-1787.59743848,-1797.673350493,-1657.202950807
C1C2COC3C=CCC123,1.7187,79.27,-0.2429,0.0172,0.2601,965.7182,0.162173,28.514,-1914.9265446881,-1927.484254796,-1938.153162814,-1785.136975691
C1C2CCN=COCC12,2.2028,80.68,-0.2268,0.038,0.2648,1123.8262,0.173619,30.994,-1916.1734050711,-1929.0241618821,-1940.286065905,-1780.181537118
Cn1cc2c(n1)OCO2,2.0909,69.37,-0.1991,0.0198,0.2188,1098.2011,0.114476,27.104,-1504.3135205021,-1512.97439972,-1521.271323718,-1401.146648339
Cn1ncc(n1)C2CC2,0.3526,80.63,-0.2331,0.0046,0.2377,1356.5165,0.149359,30.138,-1752.286879541,-1762.997203153,-1773.073115166,-1630.840042699
CC(=O)Oc1cnco1,2.9215,64.08,-0.2434,-0.0124,0.231,1209.8119,0.100149,27.806,-1484.5689498171,-1491.943435585,-1499.647363578,-1389.380854589
C#CC1C2NC2C11CO1,1.7889,74.77,-0.2389,0.0419,0.2808,1043.1409,0.123006,30.288,-1603.380248859,-1612.700012527,-1621.589305021,-1494.151012247
C1C2CC3CCCC13O2,1.6882,80.48,-0.2372,0.0803,0.3175,1006.1184,0.18639,29.53,-2031.289931121,-2045.5500731461,-2057.404973174,-1888.3414983941
COC1CC=C(C1)C=O,4.1861,81.31,-0.2476,-0.0533,0.1943,1434.8347,0.158207,32.549,-1873.1664482471,-1884.3957218021,-1895.064002311,-1745.2813690651
C1COCC(=O)N1,3.6296,54.11,-0.2373,0.0272,0.2644,678.7849,0.115901,22.737,-1344.82708808,-1353.403253583,-1361.108436594,-1252.208642207
N=C1OC2CC3C1N3C2,3.5079,72.98,-0.237,0.0175,0.2545,883.5896,0.140404,26.038,-1695.5751261571,-1706.792477041,-1716.275393049,-1578.14748446
CCC12CC1(C)CC2,0.3151,82.8,-0.235,0.0866,0.3217,1072.7199,0.199834,33.729,-2058.163004046,-2072.1809275971,-2084.629451139,-1912.2527288391
N=COCCC1CCO1,3.3096,79.07,-0.2533,0.0263,0.2797,1982.5064,0.170132,33.323,-1859.54134533,-1871.1615569921,-1882.423461015,-1726.4529615201
CCCC(C)CCC#C,0.9236,96.5,-0.2562,0.0595,0.3158,2256.9646,0.225893,42.169,-2329.8731460281,-2344.7124788601,-2358.939362908,-2164.6500263281
c1c2n(c(n1)C#N)CC2,6.5939,77.7,-0.2408,-0.0319,0.2088,1077.1551,0.104048,25.649,-1513.34463003,-1521.4194158421,-1529.123343835,-1416.791702727
O=C1C2CN2C1CC#C,1.8355,75.41,-0.2479,-0.0307,0.2172,1227.3987,0.122742,30.732,-1632.054900123,-1641.097304813,-1649.987224816,-1523.547298861
C1C(=O)N(C=N1)C=O,1.2221,57.5,-0.2744,-0.0531,0.2213,848.6012,0.084724,23.271,-1279.58497735,-1286.129268711,-1292.647832203,-1198.181999834
CC1(O)C2COCC12,1.263,67.28,-0.2437,0.0769,0.3206,866.7114,0.153976,29.598,-1704.0559102921,-1715.283928829,-1725.359840842,-1583.298705841
CCC12CCC1(C)OC2,1.754,84.92,-0.2348,0.0711,0.3059,1209.6765,0.204639,36.444,-2153.7985131911,-2168.2331027181,-2181.273994756,-1999.2675193421
OCC1OC(CO)C=C1,2.6286,73.28,-0.2416,-0.0003,0.2413,1288.067,0.158816,33.537,-1805.7142508191,-1816.8952061811,-1827.564114199,-1677.6070334511
c1cn(nn1)CC#N,2.9891,60.2,-0.2777,-0.0238,0.2539,930.5029,0.085655,22.872,-1241.486395924,-1248.007469452,-1254.526032944,-1160.567227847
CC#CCC(=O)C=O,1.1433,68.15,-0.2466,-0.0985,0.1481,1411.1335,0.102862,29.951,-1457.070250419,-1463.677920189,-1471.382475691,-1366.257147939
CCN1C2CCOCC12,1.1458,82.14,-0.2181,0.0835,0.3016,1178.188,0.196116,33.283,-2035.633548419,-2049.8196443821,-2062.267540415,-1886.759548205
CCC1CC1(C)C,0.1119,75.32,-0.2555,0.0888,0.3443,989.7399,0.193333,32.759,-1917.712057139,-1930.8483305451,-1942.704485591,-1780.705507133
OCC1OC=NCC1=O,1.5068,65.83,-0.2451,-0.043,0.2022,1158.964,0.123964,30.119,-1583.5503369501,-1592.435236881,-1601.325156884,-1475.42426116
CC(C)(C)c1c[nH]cn1,3.3227,84.3,-0.2173,0.0356,0.2528,1227.6248,0.182991,35.687,-2024.3484265631,-2037.2205186801,-2049.075418708,-1882.4473063571
CC1C2C3(C)NC3C12C,1.8528,87.52,-0.1956,0.0816,0.2772,1179.4752,0.192577,36.612,-2054.1758118601,-2067.8228775921,-2080.270773625,-1905.7799735041
CC12CC1OCC2(C)C,1.4711,83.79,-0.2231,0.0751,0.2983,1093.9071,0.205236,36.916,-2163.139612165,-2177.7875547521,-2190.82844679,-2007.7796789271
NC(CC#C)C(O)C#N,3.991,74.83,-0.2743,0.0159,0.2901,1426.9528,0.134569,35.318,-1670.095750721,-1679.106152452,-1688.58906846,-1555.4611515831
O=C1OC2CC3C2N13,5.0993,56.35,-0.2783,0.0054,0.2837,673.3127,0.097704,21.248,-1344.1368281801,-1352.343390882,-1359.454950379,-1255.312301721
OC(CC(F)(F)F)C#N,1.6115,51.66,-0.3196,-0.002,0.3176,1280.5331,0.084313,30.67,-1297.1759371471,-1303.1855908401,-1310.2965228281,-1208.9814297241
NC1=CNC=C(O)C1=N,5.5385,79.93,-0.1635,0.0042,0.1676,1088.7518,0.126509,32.551,-1597.643561581,-1606.643923168,-1615.533215662,-1487.761715609
CC12CN3CC3CC1N2,0.908,81.59,-0.2208,0.078,0.2987,1083.8425,0.184844,32.384,-1962.807363915,-1976.448782066,-1988.303682094,-1819.8771289491
C(C=O)C(=O)NCC=O,2.8116,69.25,-0.2581,-0.0422,0.2159,1752.0949,0.120731,32.77,-1601.372847568,-1609.37860739,-1618.268527393,-1494.859469908
O=C1OC2CNC12C#C,4.8792,68.49,-0.2474,-0.0151,0.2323,990.9189,0.100331,28.587,-1467.8464624761,-1475.5246626,-1483.228590593,-1371.639292632
CC1=C2C3OC3C2OC1,2.2551,75.46,-0.2324,-0.0069,0.2256,1025.8023,0.135458,28.858,-1690.290245359,-1700.6548115121,-1710.1371000111,-1574.297089236
CC1C(N)C1(CO)C#N,3.6778,77.26,-0.2408,0.0237,0.2645,1203.6249,0.158463,36.734,-1807.867234198,-1818.3353393361,-1829.004247354,-1680.121462014
CC(CO)OC(C)CO,2.2616,78.62,-0.2577,0.0589,0.3167,1534.418,0.202933,40.57,-2055.2576373761,-2068.639266801,-2081.680158839,-1902.157991556
CCC1CC2OC12C#C,1.797,83.32,-0.2424,0.0201,0.2625,1286.6151,0.156997,34.211,-1871.4445635511,-1882.65877689,-1893.327684908,-1743.3982145561
COC1(C)C(O)C1(C)O,2.5416,75.28,-0.2266,0.0695,0.2961,1188.4141,0.177997,40.151,-1915.0288286551,-1926.8523532331,-1938.707253261,-1773.8907593931
CCc1c(ocn1)NC,2.5748,80.03,-0.1932,0.0216,0.2148,1316.7151,0.159721,33.345,-1834.263400283,-1845.2755557241,-1855.9444637421,-1706.4354244201
CC(O)CC12CN(C1)C2,3.0475,82.52,-0.2213,0.0632,0.2846,1398.3147,0.194017,35.045,-2002.360511203,-2016.169474257,-2028.61737029,-1854.413969291
CC1CN=C(CC#N)O1,3.9319,73.29,-0.261,0.0009,0.2619,1278.8537,0.136378,30.853,-1714.898010794,-1724.556629322,-1734.03954533,-1600.1071619151
CCC1(CN1)C(=O)CO,3.9594,75.7,-0.2542,-0.0274,0.2268,1307.9678,0.169136,35.983,-1870.3018696621,-1881.9001185091,-1893.1620225321,-1735.767705116
Cc1ncc(cn1)N,3.1912,72.28,-0.2195,-0.0296,0.19,954.7339,0.120519,27.305,-1516.846757759,-1525.504499432,-1533.802050939,-1416.484850826
NC(CO)C1=NC=CO1,1.7839,70.33,-0.2384,0.0025,0.2409,1309.6497,0.137121,31.455,-1648.187529004,-1657.776494033,-1667.259410041,-1533.433075647
N=C1OCOCC2OC12,3.4175,67.13,-0.2706,-0.0103,0.2603,1004.5575,0.125822,27.724,-1558.916843646,-1568.523378927,-1577.4132989301,-1449.127241497
NC1(CC(C1)C#C)C#N,2.7337,80.22,-0.2643,0.0136,0.2779,1329.181,0.135528,33.726,-1717.902523886,-1727.4092852361,-1736.892201244,-1602.74583726
COC1CC2CCC2=C1,0.8515,87.26,-0.2283,0.0203,0.2486,1374.2486,0.183172,32.663,-2021.513340901,-2034.8428870791,-2046.697159598,-1879.8111410481
CN=C1C=C(CO1)C#C,2.4899,91.43,-0.2325,-0.0566,0.1759,1431.3811,0.123044,31.422,-1670.551949764,-1679.243576923,-1688.133496926,-1562.774768978
O=C1COCC2NC2C1,2.5471,71.79,-0.2352,-0.0244,0.2108,1097.1061,0.149535,29.712,-1739.1794715491,-1750.351014276,-1760.426926289,-1616.397923064
OCCC1C2OCOC12,2.0882,70.99,-0.248,0.0791,0.3271,1307.7458,0.159361,31.658,-1786.7239459521,-1798.170337621,-1808.839245639,-1658.43098592
CC1=CC(=NO)C(=O)N1,3.484,77.39,-0.2091,-0.0626,0.1466,1222.5038,0.112002,31.224,-1518.9551879991,-1526.979773091,-1535.276697089,-1416.2765178381
c1cc(c(cc1N)F)F,3.5182,69.17,-0.2057,-0.0052,0.2005,1150.1003,0.100746,29.055,-1501.0561212831,-1508.8271927391,-1516.5311207321,-1404.7554525981
C1OC2OCC=CC2=C1,2.491,79.94,-0.2276,-0.0278,0.1997,1034.6867,0.138187,27.378,-1743.2068243111,-1753.951033409,-1763.433949417,-1626.768764307
CC12NC3C(NC13)C2O,2.3303,74.12,-0.2258,0.0598,0.2856,930.4576,0.161735,30.509,-1777.345196438,-1789.5860145011,-1800.254922519,-1647.088760745
OC1C2COC1C2C=O,2.9442,68.39,-0.2509,-0.038,0.2129,1036.3591,0.136344,29.239,-1670.707571996,-1680.9874244341,-1690.4703404421,-1555.046995643
CC1(NC1C=O)C1CO1,3.9787,74.01,-0.248,-0.0288,0.2192,1304.1422,0.145591,32.839,-1725.565663794,-1735.8781467001,-1745.954058713,-1603.854645663
CC1=C(C)C(O)CC1O,1.3673,81.85,-0.2379,0.0161,0.254,1282.1133,0.180753,37.605,-2000.8557446211,-2013.1166429721,-2024.971543,-1860.0182521701
NC(=O)C1CC(=N)O1,2.1865,59.34,-0.2542,0.0122,0.2665,959.7794,0.107395,27.403,-1384.294894144,-1391.988781993,-1399.693337495,-1290.469748464
CC1CCCC(=C1)C#C,0.9526,95.31,-0.2226,-0.0114,0.2112,1389.886,0.182809,35.242,-2090.2826797201,-2103.2733710381,-2115.127643557,-1948.9199622361
CC1(C)CCC2OC12,1.778,73.3,-0.2542,0.0838,0.338,883.2429,0.177401,30.929,-1892.7892821861,-1905.6820821001,-1916.944613632,-1758.9754979721
CN=C1CCC=CCO1,2.1621,84.0,-0.2404,-0.001,0.2394,1268.5659,0.17145,33.099,-1929.004709103,-1941.1394781451,-1952.401382168,-1794.391478423
NC(=[NH2+])[C-](C#N)C#N,7.6934,66.86,-0.2329,-0.0319,0.201,944.3666,0.084863,28.883,-1271.811395858,-1277.418816282,-1283.937379774,-1191.119386039
CCC1(O)CCOC1=N,2.4615,75.39,-0.2663,0.0198,0.2862,1110.4301,0.171173,34.484,-1893.5234677161,-1905.6187036911,-1916.880607714,-1758.031724436
CC1(C)CC2C(O)C2O1,1.918,77.12,-0.2339,0.0675,0.3014,1097.7272,0.181959,34.852,-1983.5283386041,-1996.7148127301,-2008.569712758,-1841.2594981241
CC1OCCO1,1.0448,49.6,-0.2542,0.0896,0.3439,537.0339,0.120277,21.023,-1289.493971969,-1298.10904303,-1305.814226041,-1199.753909879
CNc1cc(co1)C#N,5.8425,77.5,-0.2059,-0.0195,0.1863,1402.4459,0.113551,30.016,-1587.99310067,-1596.0597288651,-1604.356652863,-1485.977707522
O=C1CC23CC2(CN3)O1,2.7005,67.23,-0.2245,0.0002,0.2247,953.1194,0.125711,27.533,-1607.3366931041,-1617.2833382631,-1626.173258266,-1497.100304547
c1c[nH]c(=O)c(c1F)F,5.091,61.51,-0.226,-0.0419,0.1841,1011.8743,0.077461,26.203,-1324.0232822031,-1330.332885198,-1336.850821181,-1240.7051472191
CCN1C(CC1=O)C#C,3.3672,80.2,-0.248,0.0237,0.2717,1264.4663,0.145951,33.9,-1796.183644127,-1806.2526535411,-1816.328565554,-1675.332313326
C1NC1C1=CC2NC2C1,1.954,83.04,-0.2177,0.0142,0.2318,1267.5542,0.161884,30.009,-1834.913499607,-1847.026305834,-1857.694586343,-1705.683041129
COC1CC(C)N2CC12,1.8183,82.05,-0.2289,0.082,0.3109,1306.191,0.19461,34.494,-2035.8211736101,-2049.704182726,-2062.152078759,-1887.3575642821
Cc1cc(oc1C=O)N,5.3814,81.27,-0.2037,-0.0347,0.169,1235.3282,0.123786,31.878,-1658.579078044,-1667.326553504,-1676.216473507,-1549.812315565
O=CC1=CCC2OC12,4.0482,65.17,-0.2551,-0.0661,0.1891,885.2871,0.107304,24.427,-1460.7330204521,-1469.077635134,-1476.782190636,-1366.458578328
C1C2OCC3COC12C3,1.2977,73.66,-0.2261,0.0807,0.3068,906.5191,0.162245,28.301,-1839.1347526501,-1851.8587526431,-1862.527660661,-1708.796740787
c1[nH]c(c(n1)N)CO,3.1567,65.06,-0.1831,0.0306,0.2136,947.5001,0.120767,28.503,-1444.995094732,-1453.383007535,-1461.680559042,-1344.530276323
CCC(C=O)N(C)C=O,1.7011,77.44,-0.2485,-0.043,0.2054,1375.1609,0.167823,36.486,-1897.138547065,-1908.2335336941,-1919.4954377171,-1763.676167891
C1CC11OC2CC1CO2,2.3034,74.0,-0.2322,0.0869,0.3192,968.2747,0.161604,28.733,-1857.0325643481,-1869.595294528,-1880.264202546,-1727.017092111
CNC(C#N)C(=O)C#C,2.7152,73.84,-0.2526,-0.0854,0.1673,1269.5387,0.109792,33.489,-1544.38122517,-1551.588793544,-1559.885717542,-1443.475267934
Cn1ccc(c1)N2CC2,2.2566,85.17,-0.1807,0.047,0.2276,1344.4592,0.160201,31.927,-1863.248040993,-1874.6925501351,-1885.360830644,-1735.2060845611
OCC12CC1C1CC21O,2.6808,74.68,-0.204,0.0601,0.2641,1049.6763,0.158041,33.705,-1808.6171074531,-1820.1268775311,-1830.795785549,-1679.694755894
NC(=[NH2+])NCCC([O-])=O,8.7867,70.49,-0.2309,0.0267,0.2577,1439.5368,0.148622,34.224,-1686.466833022,-1696.668246835,-1706.744158848,-1564.283928123
CC12NC1C1OC1C2O,3.6514,69.96,-0.2374,0.0611,0.2986,973.574,0.148201,30.835,-1721.8752833651,-1733.0242357681,-1743.100147781,-1598.676441395
Cc1cccn1C(=O)N,2.7113,77.38,-0.2096,-0.007,0.2026,1116.4363,0.137458,31.737,-1740.1075573601,-1750.0040017991,-1759.4869178071,-1624.228607875
N=C1NC(=O)CNC=C1,5.269,77.51,-0.2165,-0.0309,0.1855,1103.3281,0.127955,29.409,-1607.722611139,-1617.089437982,-1625.979357985,-1497.970032021
CC(=O)C(=O)C#CC#N,3.8742,76.54,-0.2764,-0.1353,0.1411,1604.3343,0.07416,30.399,-1377.7543678371,-1382.594344754,-1389.112280737,-1297.223627831
CN1CC(=O)C2(CO2)C1,3.1497,71.87,-0.2157,-0.038,0.1777,1081.9619,0.146996,31.313,-1738.258915846,-1749.011282561,-1759.087194574,-1615.952391674
N=C1N=CC(=O)NN=N1,1.7406,66.89,-0.2728,-0.1039,0.1689,959.1002,0.078331,25.857,-1206.208467453,-1212.458457093,-1218.976393076,-1122.208230186
C1C2C1C1OC2C2CC12,1.5238,75.95,-0.25,0.0917,0.3417,877.1514,0.163474,26.946,-1892.813127528,-1905.9443808621,-1916.612661371,-1762.287490474
CC1C2C3OC3C2C1=O,3.7747,71.07,-0.2336,-0.0192,0.2143,949.4122,0.134989,29.395,-1707.5147399001,-1717.8629908191,-1727.3459068271,-1591.438752589
CC1OCC1(C)C,1.7442,67.01,-0.24,0.0777,0.3176,773.9021,0.170167,30.107,-1734.854679521,-1746.657496302,-1757.327659338,-1610.459805397
CC1(CN1)C1(O)CC1O,3.3145,74.54,-0.2242,0.0723,0.2965,1091.5587,0.169374,36.397,-1844.6725195751,-1856.605858228,-1867.867762251,-1709.173873696
CN1CC2NC(=O)C=C12,4.8523,77.9,-0.2204,-0.014,0.2064,1159.3482,0.137827,29.471,-1692.042877996,-1702.327750506,-1711.810666514,-1575.720279648
COC(=O)C(=O)N,1.9931,47.89,-0.251,-0.0451,0.2059,774.4123,0.089078,25.503,-1185.9625170771,-1191.85294406,-1198.372135061,-1107.756070407
CN(C(=N)N)C(=O)OC,1.578,72.66,-0.2276,0.0188,0.2463,1308.6406,0.147239,35.165,-1684.1092817091,-1693.857006515,-1703.932918528,-1562.599693967
CC12CC(=O)C1(O2)C#N,5.1469,68.99,-0.2705,-0.0558,0.2147,1052.735,0.098517,29.784,-1493.9382866961,-1501.237471384,-1508.9413993771,-1398.214298782
CCC1(O)CC(C)C=C1,1.1741,87.75,-0.2448,0.014,0.2588,1402.3828,0.204577,38.223,-2177.0483491501,-2191.205579699,-2204.246471737,-2022.770868937
OC1CCC1OC1CC1,2.413,79.06,-0.2449,0.0698,0.3147,1376.864,0.181844,34.354,-1961.523480501,-1974.524211963,-1986.379111991,-1820.421179252
CN(C)c1cnn[nH]1,5.9136,67.9,-0.2059,0.0188,0.2247,958.9268,0.131681,28.092,-1481.435169871,-1490.709125382,-1499.599672894,-1374.143053542
C1CC23C4CC2(C4)OC13,1.5882,79.87,-0.2339,0.0629,0.2968,927.6409,0.160379,28.598,-1822.5760451581,-1835.3025551871,-1845.971463205,-1692.457661445
N#CCC12CC1C1NC21,4.6809,75.84,-0.2227,0.0298,0.2525,1167.6131,0.136516,29.758,-1693.0362247431,-1703.3317649061,-1712.814680914,-1577.285914603
C1CN1C12C3C4C3C1C24,1.1318,79.63,-0.2176,0.0828,0.3004,1028.1006,0.14757,28.581,-1756.513780165,-1768.1107739941,-1778.186686007,-1633.673873343
CC12COC1C2(O)CO,2.253,71.17,-0.2399,0.0544,0.2943,1146.7986,0.157638,34.445,-1777.3357838031,-1788.5223867461,-1799.191294764,-1648.552111733
CCC12CN1C(C2)C=O,2.7175,79.7,-0.2428,-0.027,0.2158,1337.3811,0.169477,33.564,-1907.124097782,-1919.1728980911,-1930.434802114,-1772.588050709
COC(=O)COCC#C,2.7682,72.83,-0.263,0.0123,0.2754,1917.1673,0.131461,34.733,-1668.503132879,-1677.025332608,-1686.507621107,-1555.636854103
CC1(CCCC1)OC,1.001,77.6,-0.2447,0.0797,0.3244,1009.8247,0.20042,33.521,-2021.811407676,-2035.784150579,-2048.232674121,-1876.09503275
NC1=CC=C(N1)C1CN1,2.8536,80.91,-0.1829,0.0434,0.2263,1352.5206,0.150209,31.923,-1753.861299622,-1764.4894195551,-1774.565331568,-1632.076235429
CC1CC(C=O)C1(C)C,3.0222,86.57,-0.2408,-0.0226,0.2182,1326.8124,0.203055,38.609,-2171.6134937011,-2185.5736864241,-2198.613950953,-2017.7018512351
C#CC1(OC1C#N)C#N,1.0194,67.83,-0.3098,-0.0629,0.2468,1101.2554,0.063056,28.968,-1277.9371387161,-1282.523601997,-1288.447914466,-1202.4013703501
C1CCC(C1)C(=O)CO,3.1373,79.23,-0.2625,-0.0235,0.239,1495.3099,0.183026,33.913,-2008.8866048031,-2021.684650858,-2033.5395508861,-1868.896249502
O=C1CC2CCC1CC2,3.0537,80.19,-0.2283,-0.0066,0.2216,1011.2568,0.18662,30.374,-2073.349349355,-2087.290716808,-2099.145616836,-1930.899786283
OC1CC(=N)OC(=O)C1,2.9158,67.56,-0.2727,-0.0206,0.2521,1165.4546,0.124484,30.324,-1606.047789618,-1615.150435172,-1624.040355175,-1496.867498708
[O-]C1=CC(NC=[NH2+])=CO1,14.1116,98.54,-0.133,-0.0621,0.0709,1468.7378,0.111449,32.178,-1503.730564641,-1511.6967913961,-1519.9937153941,-1401.172376208
CN(C=N)c1cc[nH]n1,3.7207,79.82,-0.1985,0.0114,0.21,1266.8518,0.13845,30.824,-1655.278380704,-1665.080698793,-1674.563614801,-1539.578898793
CC1C2CC1C(=O)CN2,2.8385,78.38,-0.2153,-0.0081,0.2072,1092.0455,0.17285,31.779,-1929.1484086641,-1941.8297380451,-1953.091014559,-1793.3943666221
CC1C2NC2C1C(N)=O,3.5256,75.11,-0.228,0.0353,0.2633,1109.5077,0.159552,33.664,-1805.2542867221,-1816.5758041001,-1827.244712118,-1676.7435810671
CC1(OC2CC1C2)C#N,4.4403,75.31,-0.266,0.021,0.287,1001.3389,0.148451,30.483,-1797.5164732431,-1808.69429106,-1818.769575564,-1674.605657904
N1=CC2=C(N3CC2C3)N1,2.1947,73.98,-0.2133,0.0263,0.2395,914.1856,0.129545,24.805,-1587.130275795,-1597.6008909691,-1606.490810972,-1476.265750729
CC1CN2N=NC(C)=C12,5.1631,79.69,-0.2374,0.0127,0.2501,1162.1292,0.148461,30.563,-1738.036150151,-1748.745846254,-1758.821758267,-1615.902818463
N#CC12OC1CC21CC1,4.2184,74.38,-0.2746,-0.0047,0.2699,1035.1527,0.123794,29.439,-1647.099428398,-1656.502023254,-1665.391943257,-1537.808068395
C1OC23C4C5C2CC13N45,0.9834,69.58,-0.213,0.0343,0.2473,773.3778,0.126057,24.88,-1573.2987224171,-1583.918684733,-1592.808604736,-1462.3865066671
CC1OC1C1=NOC=C1,3.8276,71.51,-0.2643,-0.0202,0.2441,1181.7915,0.124142,28.648,-1608.0915864311,-1617.438960495,-1626.328880498,-1499.04997501
O=C1CCC11C2CCC12,2.7542,80.72,-0.2261,-0.0174,0.2087,1075.0925,0.159573,30.614,-1900.880383232,-1912.815604412,-1923.483884921,-1772.114908923
OC12C3C1C1C3C2C1=O,2.1255,67.56,-0.2258,-0.0112,0.2146,895.6905,0.112845,26.831,-1567.337386917,-1576.5667892891,-1584.863713287,-1463.857387763
CC1CN(C=O)C1CO,5.1579,77.7,-0.2341,0.0316,0.2656,1333.357,0.170007,34.93,-1879.3543144961,-1890.9142852941,-1902.176189317,-1745.264426322
CC1CC2(O)C3CC2C13,1.4011,81.83,-0.2515,0.0778,0.3294,1079.078,0.183835,32.375,-2019.9960241391,-2033.735961203,-2045.590861231,-1877.3149102461
CC12NC1C1C(C=O)C21,4.5541,77.1,-0.2155,0.0114,0.227,1066.6779,0.146474,31.185,-1752.412381341,-1763.40069144,-1773.476603453,-1629.878071402
CC(=O)C(=O)NC(=O)N,3.7818,65.01,-0.2484,-0.0792,0.1693,1394.6852,0.110483,33.234,-1516.7670641161,-1524.016048084,-1532.3129720821,-1415.6508913651
OC1CCOCC1=O,2.307,60.89,-0.2486,-0.0364,0.2122,889.2237,0.131121,27.346,-1546.522913387,-1556.216672419,-1565.106592422,-1438.977283422
Cc1cnoc1C(C)C,3.2446,81.98,-0.2403,-0.0013,0.2391,1254.5934,0.169907,34.606,-1936.4683011491,-1948.2089945391,-1959.470898562,-1802.2949542781
CC1C2CC2C1C,0.2861,70.25,-0.2497,0.0867,0.3364,738.463,0.172126,28.148,-1775.593818819,-1787.955746119,-1798.625909155,-1650.664307027
C#CCn1c(=O)onn1,3.3385,61.58,-0.2883,-0.057,0.2314,1100.0365,0.075986,27.133,-1237.37872201,-1243.181925242,-1249.699861225,-1154.782222376
c1coc2c1ocn2,2.0358,57.36,-0.2207,-0.0192,0.2014,692.8929,0.075394,19.71,-1237.700006618,-1244.295753717,-1250.220693695,-1162.073249447
CC(C)(CCCO)C#N,3.5245,83.06,-0.2738,0.0432,0.317,1758.6112,0.191916,39.76,-2063.7296363851,-2076.2898565291,-2088.737752562,-1917.0883131931
CC1CC1C1=NOC=C1,2.9629,78.26,-0.2531,-0.0067,0.2464,1233.7,0.14846,30.314,-1792.6984591411,-1803.665433934,-1813.741345947,-1670.5914828311
CN=C1NCC1(N)C#N,4.9688,76.65,-0.2429,-0.003,0.2399,1195.7002,0.135447,34.071,-1633.601709808,-1642.614621575,-1652.097537583,-1518.633903391
C1OC2C3NC22C1OC32,2.4642,73.41,-0.1719,0.0266,0.1985,1011.522,0.126291,28.525,-1593.929963319,-1603.5929744101,-1612.482894413,-1483.961521105
COC12CN3C1C2C3=O,4.0286,69.29,-0.2404,-0.0015,0.2389,1058.2576,0.123497,28.874,-1582.848781888,-1592.22251133,-1601.112431333,-1473.503456111
CC12C3NC3C3C1OC23,2.9361,74.06,-0.2306,0.079,0.3096,915.339,0.149044,28.394,-1740.8775109031,-1752.6671499951,-1762.743062008,-1617.192349458
OC1CCC2(O)COC12,3.6076,70.36,-0.2453,0.0523,0.2976,1061.7094,0.15929,32.646,-1800.7625773001,-1812.361453656,-1823.030361674,-1671.491330737
CC12CC(NC=O)C1N2,2.6438,78.44,-0.2488,0.0263,0.275,1433.5749,0.159466,32.867,-1807.3834247591,-1818.6735666871,-1829.3424747051,-1679.213456491
[NH3+]CCC1(CN1)C([O-])=O,7.6911,71.95,-0.2368,0.0274,0.2642,1208.7128,0.160368,33.415,-1765.542379657,-1776.8293840401,-1787.4982920581,-1636.7762778391
N=C1N=COC=C1C#N,5.7571,70.25,-0.2649,-0.0746,0.1903,1037.6238,0.079798,25.456,-1349.64008211,-1355.924584745,-1362.442520728,-1266.254803663
Cc1cnnnn1,5.0522,53.66,-0.2565,-0.0879,0.1686,617.7473,0.077777,20.659,-1060.225401202,-1066.196776846,-1072.122971842,-987.461340089
C#Cc1c(nno1)C=O,5.0554,70.68,-0.2751,-0.0981,0.177,1100.862,0.063511,26.776,-1230.415254637,-1235.448504326,-1241.372816795,-1154.148438286
COCc1c[nH]nc1,1.9987,67.03,-0.2319,0.0284,0.2603,1170.4481,0.131907,27.221,-1542.0525392711,-1551.3446925431,-1560.235240055,-1436.10454722
CCCC(CC)CCC,0.0659,100.63,-0.2928,0.0911,0.384,2082.6845,0.273328,44.72,-2605.893019822,-2623.8391497131,-2640.438017781,-2414.4180611071
CC(C1CN1)C(=O)C#C,3.4893,79.07,-0.2447,-0.0624,0.1823,1345.1068,0.145149,34.662,-1768.495437011,-1778.3918814501,-1788.467793463,-1647.9716659081
CC1C(C)C2=CN=NN12,5.4555,78.34,-0.2474,0.0128,0.2602,1107.7742,0.14887,30.217,-1736.4039992421,-1747.322655842,-1757.398567855,-1613.7146945801
CC1C=C(CC1=O)C#N,2.9582,78.44,-0.2625,-0.0559,0.2066,1289.6351,0.123832,30.655,-1710.3692783411,-1719.2937113391,-1728.183631342,-1601.9489008301
c1c([nH]c(=O)[nH]1)CC=O,4.5742,69.63,-0.2024,-0.0379,0.1646,1330.7574,0.112691,30.054,-1556.2756582651,-1564.305263429,-1572.602187427,-1454.544526694
NC(=O)C1=CC2OC2C1,2.6321,71.22,-0.252,-0.0445,0.2074,1191.4879,0.125005,29.769,-1638.8614902461,-1648.194431603,-1657.084351606,-1529.6128008551
C1C2CC34CC(O3)C4C12,1.782,78.75,-0.2298,0.082,0.3118,926.6434,0.161683,28.034,-1856.996796335,-1869.8770460691,-1880.545954087,-1726.7045926291
CC#CC(=O)CCO,2.1369,72.28,-0.2555,-0.0463,0.2092,1580.6028,0.126924,32.298,-1578.7549131721,-1586.7324350891,-1595.622355092,-1475.940701067
NC1=NC2CC2O1,1.5272,54.01,-0.2181,0.0534,0.2715,615.3852,0.104048,22.139,-1265.186155836,-1273.223918617,-1280.336105623,-1178.51210272
OC12CC1CCCCC2,1.1564,85.11,-0.2438,0.0807,0.3245,1179.7246,0.207897,34.945,-2168.1898045971,-2183.3071239161,-2196.348015954,-2012.497291589
CC1=NNC(F)=CC1=N,2.8053,73.91,-0.213,-0.0288,0.1842,1144.5558,0.112953,29.809,-1506.747000404,-1515.137423243,-1523.434347241,-1403.707512568
O=CC1COC(C1)C#C,1.8191,74.9,-0.2555,-0.0276,0.2279,1295.9158,0.134732,31.387,-1720.1151206201,-1729.7630714951,-1739.245987503,-1605.658734038
N=C1NC(CC#C)=NO1,3.6807,70.91,-0.2284,0.0027,0.2311,1344.3677,0.099931,30.136,-1425.775121571,-1433.0190854671,-1440.72301346,-1330.105099431
c1(c([nH]nc1O)N)N,1.6454,60.17,-0.1973,0.047,0.2442,881.3912,0.109518,29.243,-1322.583776557,-1330.09945185,-1337.804007352,-1227.791639508
c1c2c(on1)CNC2,2.8791,62.51,-0.2335,-0.0105,0.223,802.7507,0.110694,22.759,-1398.727601144,-1407.293098994,-1414.997654496,-1304.305066896
CCC(=O)NCC#C,3.135,72.23,-0.2473,0.0244,0.2718,1376.7504,0.139829,32.856,-1652.305243062,-1661.433616485,-1670.917160002,-1541.157711437
C1C=C2C3C4C3C2C14,1.1698,73.7,-0.1936,-0.0311,0.1625,658.8927,0.13215,23.352,-1609.2750684051,-1620.1617220461,-1629.051642049,-1500.862221002
CC1=CC2CC11OCC21,1.4926,80.67,-0.2206,0.0114,0.232,952.1605,0.159439,30.443,-1834.6844588221,-1846.9215118311,-1857.58979234,-1705.1289506821
CNC(=O)CC(C)OC,4.0837,80.67,-0.2331,0.0424,0.2754,1555.7377,0.191973,38.929,-2020.356841814,-2032.844270914,-2045.291539438,-1874.022370523
CCCC1CC(=N)O1,2.8665,73.93,-0.2589,0.0309,0.2899,1340.6416,0.165197,30.945,-1784.387102436,-1795.9251104191,-1806.594645946,-1658.3945903981
CCC(C)(O)CO,2.265,63.37,-0.2538,0.0618,0.3155,880.3669,0.169345,33.189,-1689.849106532,-1701.080890123,-1711.751053159,-1565.679508139
c1cc(ncc1O)O,2.1123,63.79,-0.2119,-0.0238,0.188,904.6834,0.097473,25.095,-1392.35461974,-1399.870295033,-1406.98185453,-1304.122461777
COCC1CC(C1)=NO,1.4783,81.16,-0.2409,0.0079,0.2488,1823.0161,0.168503,35.383,-1834.4780083611,-1845.9990736011,-1857.260350115,-1700.8631445
CCC12NC1(C)CC2=O,2.3308,80.83,-0.236,-0.0157,0.2203,1205.6714,0.169564,34.845,-1923.178915547,-1935.0645635161,-1946.326467539,-1788.459008337
COCCc1cocn1,1.3189,74.49,-0.2427,0.0032,0.2459,1708.5441,0.147863,30.863,-1762.5711245421,-1773.0059717031,-1783.0812562071,-1641.4549849431
CCc1c(c[nH]n1)N,2.5043,70.75,-0.1925,0.0334,0.2259,972.2018,0.14391,30.302,-1617.008489321,-1626.910581341,-1636.394124858,-1503.532271797
CCC1OC11COC1=N,3.057,75.05,-0.2685,0.0033,0.2719,1371.743,0.14641,32.124,-1736.1624082771,-1746.6292583971,-1756.70517041,-1614.363538886
CCC1(CO1)C(C)C=O,1.9387,78.56,-0.2511,-0.0314,0.2197,1310.239,0.179025,37.116,-1982.8537664291,-1994.9703377101,-2006.8246102291,-1842.9311821
C1OCC11C2C3C1CN23,1.3678,73.92,-0.2413,0.0746,0.316,1002.9435,0.14911,27.397,-1737.7129830161,-1749.3670801641,-1759.442992177,-1614.688588548
CC1(C)C2C3C1CN23,1.7976,73.69,-0.2342,0.0818,0.3159,816.4399,0.165871,29.075,-1786.899648472,-1799.2772634971,-1809.946171515,-1659.3057334661
CC1(C)C2N1CC2=NO,1.1214,81.47,-0.2259,0.0019,0.2278,1284.498,0.157302,34.731,-1761.5689926691,-1772.7474379951,-1783.415718504,-1632.6353459481
c1c(oc(n1)N)C(=O)N,5.2964,68.77,-0.221,-0.0238,0.1972,1209.9513,0.10233,30.172,-1448.536755528,-1455.837195234,-1463.540495718,-1352.161413272
CC12NC(=O)C1(N)C2O,2.1545,69.91,-0.2273,0.0103,0.2376,1061.825,0.135573,33.328,-1632.0172495831,-1641.643865152,-1651.12678116,-1515.867843719
OC1C2NCC(=N)OC12,3.8834,69.74,-0.2288,0.022,0.2508,1023.4313,0.138114,29.49,-1621.183934207,-1631.576110756,-1641.059026764,-1504.662415506
CC1CC11C(O)C2CN12,1.9257,79.36,-0.2358,0.0605,0.2963,1085.9463,0.170215,33.844,-1885.3733808241,-1897.6756947691,-1908.937598792,-1749.7837461401
CC12CC1C(=N)O2,3.0639,59.57,-0.2574,0.0223,0.2797,677.5116,0.113328,23.995,-1362.3458843421,-1370.836708621,-1378.541891632,-1269.8215648191
O=C1C2CC2OC11CC1,2.1939,73.31,-0.2329,-0.0207,0.2122,991.3291,0.135924,29.294,-1731.798710691,-1742.2505005951,-1751.732789094,-1615.7164482901
CCC(C#N)C(=O)OC,2.8263,73.39,-0.2893,-0.0089,0.2804,1419.7817,0.145309,34.924,-1782.223451404,-1791.7189175921,-1801.794202096,-1662.543052397
CCN(C)C(=O)C1CO1,2.6374,76.99,-0.2382,0.0123,0.2504,1351.2986,0.169059,35.475,-1874.8318571331,-1886.157139565,-1897.419043588,-1741.37512554
OC(C=O)C1CC(O)C1,4.3244,71.79,-0.2381,-0.0193,0.2187,1165.6771,0.157551,34.072,-1802.5848634361,-1813.7576611811,-1824.426569199,-1674.1852268741
CC1C2CC2C11CCO1,1.3863,81.77,-0.2324,0.077,0.3094,1110.1907,0.182761,32.692,-2011.0791212491,-2024.4971461961,-2036.352046224,-1869.1089750531
NC(=[NH2+])C1=CNC=C1[O-],4.8309,75.82,-0.1849,-0.0002,0.1848,1122.7075,0.126723,31.378,-1610.352501358,-1619.5831587481,-1628.473078751,-1500.491363183
CC1OCC11CC(=O)N1,2.0716,72.8,-0.2527,0.0283,0.2811,1213.145,0.14678,31.906,-1754.2867507241,-1764.9192632201,-1774.995175233,-1632.266998165
CC12CC3OCCN1C23,1.1227,78.3,-0.2176,0.0879,0.3055,1027.1405,0.173034,30.575,-1899.8864089761,-1912.950518847,-1924.21242287,-1763.403201476
CC1CC(C2CO2)C1C,1.6566,85.3,-0.2621,0.0782,0.3403,1325.1774,0.205194,36.147,-2147.0000806851,-2161.4811058781,-2174.521997916,-1992.5017173041
CC1=CC2OC3CC2C13,1.573,80.07,-0.2318,0.0143,0.2461,987.7074,0.161589,28.696,-1904.6567323941,-1917.2464454611,-1927.91472597,-1774.7962548801
OCC12CC=CCC1O2,1.8505,75.93,-0.2445,0.0251,0.2696,1166.4523,0.159973,31.749,-1859.77979875,-1871.4947642711,-1882.163672289,-1730.9898515901
CC12COC3C1N2C3=O,4.046,68.05,-0.2396,-0.0135,0.2261,943.3357,0.12454,28.189,-1611.3169826911,-1620.977483746,-1629.86677624,-1501.335990297
COC1C(C)C1(O)CO,2.8988,75.6,-0.2385,0.0636,0.3021,1339.0821,0.179686,38.323,-1914.8161031041,-1926.8190952561,-1938.6733677751,-1773.9798656711
OC1CC1(O)CCC=O,4.0591,73.4,-0.243,-0.016,0.227,1693.9168,0.155717,35.968,-1801.6059493961,-1812.239089401,-1822.907997419,-1674.265548026
CC12CCC(O1)C2=O,2.4603,64.28,-0.2437,-0.0104,0.2333,791.6215,0.130439,27.049,-1586.6966670761,-1596.462589643,-1605.353137155,-1479.1930802141
CC(O)C1COC1(C)C,2.0636,81.32,-0.2403,0.0653,0.3056,1307.2221,0.202881,39.491,-2108.1095829011,-2121.926076063,-2134.966968101,-1953.9325041281
COC12CC1C(C)C2,0.8562,75.46,-0.2392,0.0932,0.3324,1077.5622,0.176172,31.842,-1864.824343601,-1877.303615084,-1888.565519107,-1731.816280943
CC1NC1CN1CC1,0.8509,76.18,-0.2283,0.0799,0.3082,1219.34,0.177372,31.426,-1803.315911421,-1815.7512572741,-1827.013788806,-1670.455313378
N=COCC1(CN1)C=O,1.4028,72.35,-0.2579,-0.0343,0.2235,1447.226,0.134441,32.202,-1621.8879993051,-1631.112381605,-1640.595297613,-1507.5520944511
OC(C=O)C1CN2CC12,1.7242,72.34,-0.2411,-0.043,0.1981,1280.8035,0.146915,31.259,-1719.0966735131,-1729.815154742,-1739.891066755,-1597.139671854
OC1CC2=CON=C2C1,2.5968,69.89,-0.2575,-0.0176,0.2399,1049.8417,0.126401,27.661,-1623.1354871971,-1632.950982975,-1641.840902978,-1513.1576323481
CCCOC1CCCC1,0.836,89.92,-0.2424,0.0839,0.3263,1832.8043,0.229462,37.261,-2300.60487125,-2316.3842125641,-2330.611096612,-2134.480648626
CC12OCC1C2(O)CO,1.5916,71.34,-0.238,0.0578,0.2959,1144.542,0.157478,34.682,-1779.9606539501,-1791.1064688081,-1801.775376826,-1651.2190249831
c1c(non1)NC=N,4.9053,59.2,-0.2488,-0.0416,0.2072,914.1899,0.085554,23.431,-1165.878464023,-1172.452248307,-1178.970811799,-1084.193107457
CC1COC11C2CCC12,1.5829,81.99,-0.2201,0.0709,0.2909,1135.4046,0.182635,32.661,-2006.141252928,-2019.495271957,-2031.350171985,-1864.476076106
OCC1CC1N1CC1,1.6221,73.38,-0.2323,0.0825,0.3148,1190.1418,0.164917,31.145,-1738.7609230461,-1750.312108718,-1760.981016736,-1612.675539676
O=CC12CC(C1)(N2)C#N,1.9687,72.77,-0.275,-0.0601,0.2149,1226.2158,0.112564,28.666,-1529.2827311211,-1537.6957442841,-1545.992668282,-1426.8199240561
CC1C2C1C1OC2C1O,2.0055,74.26,-0.2518,0.0815,0.3334,1148.1877,0.16043,30.724,-1826.169161692,-1838.379859323,-1849.0487673411,-1696.3877503121
CC12CC1C(C2)C#N,4.2063,73.0,-0.2695,0.0333,0.3028,988.5804,0.142591,28.64,-1698.518143367,-1708.8971422271,-1718.380685744,-1584.921444115
CC1NC1COCC=O,3.6311,77.91,-0.2512,-0.0261,0.2251,2061.596,0.167755,35.398,-1854.426519471,-1865.662695625,-1876.924599648,-1721.441674646
CC#CC1CCN=CO1,2.537,80.44,-0.2443,0.0252,0.2694,1328.5067,0.148107,31.714,-1794.6067140101,-1804.9712801631,-1815.047192176,-1674.5366319141
CC12CN1C(C2)C=O,2.7055,68.8,-0.2432,-0.0272,0.216,956.0798,0.140951,28.725,-1630.524405672,-1640.767862588,-1650.250778596,-1517.031245405
CC12CC1C(=O)CNC2,3.1322,79.45,-0.2117,-0.0103,0.2014,1128.2092,0.172701,32.608,-1932.899029957,-1945.4718002811,-1956.733704304,-1797.1311827171
C#CC1NC2COC12,2.5777,66.78,-0.2348,0.0314,0.2661,852.3562,0.118877,26.476,-1465.050282372,-1474.0173859821,-1482.314937489,-1364.328812782
c1c(nn[nH]1)C2CCC2,4.0674,78.01,-0.2455,0.001,0.2465,1308.0584,0.150508,28.65,-1748.094491912,-1759.2974100891,-1769.373322102,-1626.0151259981
O=CC#CC1NC1C=O,3.826,77.27,-0.2652,-0.0757,0.1895,1661.1285,0.098286,30.242,-1467.559690863,-1474.324865392,-1482.028793385,-1373.5808054781
CN1C(=O)CC12COC2,1.8672,73.31,-0.2483,0.0295,0.2778,1165.2915,0.146969,31.266,-1749.314996917,-1759.812594978,-1769.888506991,-1627.643511853
CC1NC11COC1C=O,1.3246,72.97,-0.245,-0.0388,0.2062,1178.4912,0.145486,32.355,-1723.846916643,-1734.1681846751,-1744.243469179,-1602.317876122
N=COC(C=O)C#C,1.9151,64.57,-0.2621,-0.0551,0.207,1104.7977,0.091473,28.925,-1319.32512232,-1325.406312039,-1332.517244027,-1234.04037413
CCOC1COCC1O,2.0352,74.92,-0.2463,0.0657,0.312,1410.0358,0.182543,34.554,-1930.7535766861,-1943.5108346561,-1955.365734684,-1789.7422642421
OC1=NC(=N)N=CN1,5.8833,60.14,-0.2299,-0.0293,0.2006,817.2759,0.086972,23.663,-1220.675059939,-1227.36367837,-1233.882241862,-1138.736817246
COc1c(nc(o1)N)N,1.7485,69.9,-0.1722,0.043,0.2151,1211.3512,0.124711,32.896,-1537.8570140971,-1546.3854889161,-1555.2754089191,-1428.6955484571
CCOC12CC1N(C)C2,1.63,84.28,-0.2032,0.0925,0.2958,1549.6755,0.192363,35.998,-2014.9853647741,-2028.441040261,-2040.888936294,-1867.3042591691
CC(O)C1(CCO)CO1,1.1647,74.19,-0.2616,0.0745,0.3361,1401.3401,0.180181,37.733,-1917.7616303501,-1929.982995634,-1941.837268153,-1776.937315588
CC(=O)Nc1cnon1,4.5008,65.87,-0.2659,-0.0461,0.2198,1287.1407,0.100528,28.249,-1399.763618503,-1407.10735633,-1414.811284323,-1304.247963577
CC12CC3C(C=C1)N23,1.5816,71.33,-0.2118,0.0059,0.2177,742.5668,0.143756,26.205,-1680.521185247,-1691.6670001051,-1701.150543622,-1565.7516716741
CC1OC2(CC12O)C#C,2.6425,77.71,-0.2211,0.0194,0.2405,1148.4858,0.132314,34.403,-1686.9782528571,-1696.3695525511,-1705.85184105,-1571.8090160511
CC1(C)OC(=N)NC1=N,2.7588,76.29,-0.2472,0.0067,0.2539,1094.3942,0.147509,33.706,-1732.8667310091,-1743.280242864,-1753.3561548771,-1610.324263453
N#CC12NCC1CC=C2,3.6392,77.72,-0.2416,-0.0093,0.2323,1019.0817,0.13833,28.958,-1739.67457615,-1750.049182447,-1759.532098455,-1623.762368688
O=COC1CNCC1=O,5.1867,66.54,-0.2408,-0.0487,0.1921,1266.4375,0.124065,29.735,-1591.7606647061,-1600.7252582801,-1609.615178283,-1483.0309252581
CCC1CCC(=O)C=C1,3.8577,86.86,-0.2342,-0.0466,0.1876,1473.538,0.183333,33.833,-2068.6009887521,-2081.6745112581,-2093.529411286,-1927.2307411601
COCC(=O)OC1CC1,2.7001,74.48,-0.2617,0.0155,0.2772,1785.7923,0.156226,34.236,-1808.5844769851,-1819.175573887,-1829.844481905,-1682.198516804
CC1C(CO)N1C=O,4.2572,66.38,-0.2432,0.0121,0.2553,999.0252,0.140473,31.025,-1591.7085814591,-1601.2423256961,-1610.725869213,-1478.808417197
CC1(CO)C2C3CN2C13,1.9453,78.97,-0.2302,0.0671,0.2973,1133.8475,0.170683,32.593,-1858.7312312111,-1871.296471427,-1882.55837545,-1722.9364010841
COC(=N)NC(=N)CN,4.3812,77.45,-0.2293,0.0155,0.2448,1624.4188,0.15946,36.241,-1715.368015035,-1725.747013895,-1736.415921913,-1588.006905868
CC1(CC#C)C2CC1C2,0.636,88.19,-0.2568,0.057,0.3138,1202.4023,0.181965,34.634,-2033.93237152,-2047.119473155,-2058.974373183,-1892.513805735
CC1(C)C(CO)C1(C)O,1.2003,82.4,-0.2433,0.0619,0.3052,1306.4638,0.201923,41.928,-2103.4729189001,-2116.8206628391,-2129.8615548771,-1949.5380586011
NC(=O)C12CC1COC2,2.276,72.11,-0.2486,0.0227,0.2714,1112.2333,0.149059,31.421,-1767.8484752321,-1778.681790608,-1788.757075112,-1645.377543702
CCC1(O)C2C3CC3C12,1.2437,81.68,-0.2056,0.0698,0.2754,1142.2959,0.181254,34.973,-1984.2524839901,-1997.381854797,-2009.236754825,-1842.630605289
CN=CN(C)C(=O)OC,1.5769,80.3,-0.2374,0.0057,0.2431,1608.3434,0.157276,35.818,-1790.915078563,-1801.1227674661,-1811.7916754841,-1663.60166008
c1[nH]c(c(n1)C=O)N,7.6407,64.96,-0.2176,-0.0244,0.1932,893.9549,0.097148,25.888,-1330.251309028,-1337.369143615,-1344.480703112,-1242.231249107
CC1C(=O)C2CN2C1=O,1.2271,68.76,-0.2517,-0.0453,0.2064,1020.2027,0.123583,29.601,-1640.4296352371,-1649.611346925,-1658.501266928,-1531.381748726
CCC1OC2(CC12)C#N,4.8268,78.46,-0.2592,-0.0032,0.256,1340.6853,0.146894,32.087,-1785.8234705371,-1796.410802385,-1806.486714398,-1663.970007863
OCC(O)C(F)(F)F,1.186,43.07,-0.274,0.0573,0.3313,880.3893,0.090655,28.989,-1197.1321772771,-1203.569164599,-1210.680724096,-1110.3407799781
CC1CCCC=C1C=O,3.4301,87.41,-0.2437,-0.0473,0.1963,1271.19,0.183609,33.541,-2066.2603801821,-2079.4581494701,-2091.313049498,-1924.5098621361
CC12C3OC(C13)C2C=O,3.4025,71.85,-0.2343,-0.0282,0.2061,1051.9394,0.134441,29.832,-1697.9075771101,-1708.0443574961,-1717.527273504,-1582.42082075
CC1(O)CC1C(F)(F)F,1.4337,57.99,-0.2677,0.0698,0.3374,1149.7184,0.118826,33.151,-1524.287131972,-1532.9134981951,-1541.8034181981,-1415.8799321501
CC(C)C1(CN1C)C=O,3.0015,83.51,-0.2368,-0.0228,0.214,1232.1422,0.191219,38.372,-2042.590740702,-2055.624102632,-2068.071998665,-1894.7728381351
CC(=O)C12C3CC1CN23,2.384,76.99,-0.2397,-0.0215,0.2182,1068.1938,0.147581,30.038,-1773.410715008,-1784.379572328,-1794.455484341,-1651.382804832
OC1C2NC1C2C#C,2.108,67.71,-0.2557,0.0327,0.2884,905.8493,0.119142,27.04,-1455.662120223,-1464.7177026021,-1473.015254109,-1354.6149734621
CC1(O)CCCN2CC12,2.6371,81.25,-0.2157,0.0649,0.2807,1102.2662,0.19518,34.985,-2041.935621306,-2056.0777916391,-2068.525687672,-1892.697038363
COC1C2CC2OC1=O,3.4036,68.22,-0.2469,-0.0028,0.2441,1074.9928,0.135868,29.828,-1691.6801777941,-1701.7523247531,-1711.235240761,-1575.9568505411
OCC1C2NCC(=O)C12,1.9616,72.09,-0.2164,-0.0168,0.1996,1164.1082,0.148116,31.692,-1741.8344621281,-1752.445011809,-1762.520296313,-1619.986019526
COC(C#C)C#CCO,1.3238,80.21,-0.2635,0.0083,0.2717,1728.8228,0.131674,36.386,-1674.5140415901,-1682.9257997351,-1692.408715743,-1561.81970028
OC1CC2NC2C1=O,3.7365,60.7,-0.2416,-0.0311,0.2105,821.0519,0.11978,26.247,-1468.953388352,-1477.9681826461,-1486.265734153,-1367.911261663
OC1CN2CC12C1CN1,0.7722,75.5,-0.2405,0.0511,0.2916,1166.549,0.160186,31.841,-1760.894420494,-1772.538477498,-1783.207385516,-1632.0517625781
C1CCOC(OC1)C=O,3.95,72.81,-0.2502,-0.0254,0.2248,1248.6439,0.159175,31.693,-1812.3526685301,-1823.800942726,-1834.469223235,-1683.894673631
CCc1cn(cn1)CC,3.7156,86.74,-0.2115,0.0366,0.2481,1571.6454,0.183503,34.499,-2023.601690853,-2036.284902761,-2048.139802789,-1882.812516595
OC1CC2CC3OC3C12,2.8526,72.94,-0.2484,0.0758,0.3242,967.495,0.161635,29.37,-1850.7461791861,-1863.1758774581,-1873.8447854761,-1720.8756615281
CCC1C(C)N1CC#N,4.831,83.73,-0.2384,0.0298,0.2682,1500.2402,0.180988,36.692,-1980.9015859301,-1993.089693237,-2004.943965756,-1840.6495593761
CC1(C)C2CC1N=CO2,1.964,77.34,-0.2414,0.0164,0.2577,970.6147,0.172462,31.879,-1925.5119940091,-1938.3213352261,-1949.583239249,-1789.2044890291
Cc1c(nc([nH]1)C#N)C,6.0417,82.98,-0.2323,-0.0346,0.1976,1296.7003,0.124735,31.399,-1673.119716592,-1681.727257545,-1690.616550039,-1564.863746439
C1C=C(COC=N1)C#N,2.788,75.46,-0.2678,-0.0549,0.213,1185.2231,0.113927,28.318,-1571.31391145,-1579.6855090191,-1587.982433017,-1469.082027697
CC12CC1C1=NC=NN21,3.7669,73.67,-0.2505,-0.012,0.2385,966.8292,0.126434,26.97,-1602.613432861,-1612.4828944131,-1621.372814416,-1492.3149209131
CC(C=O)(C=O)C1CO1,1.2557,68.63,-0.2544,-0.047,0.2074,1117.2624,0.131706,33.374,-1676.9286962221,-1685.971728421,-1695.4546444291,-1562.805516919
CCCC(=NO)C,0.7013,67.93,-0.2382,0.0178,0.256,1110.8362,0.157642,31.298,-1610.1146754471,-1620.483006654,-1630.560173685,-1493.335250547
C#Cc1c[nH]c(=O)[nH]1,3.1887,67.55,-0.1998,-0.014,0.1858,960.2954,0.084627,26.254,-1307.398058757,-1313.6794238471,-1320.19735983,-1226.225377044
OCCC#CC(O)CO,2.7226,77.99,-0.2534,0.0256,0.279,2262.8881,0.156673,37.663,-1783.0881588061,-1793.1088500271,-1803.777758045,-1657.2355812751
NC1=CON=C(F)C1=N,2.8658,67.94,-0.2159,-0.0578,0.158,1024.12,0.089552,28.236,-1303.611041942,-1310.566351698,-1317.677283686,-1213.264806158
CC(=O)CC1(CC1)O,3.2992,68.36,-0.2415,-0.0236,0.2179,1076.8845,0.151211,32.145,-1718.4057861041,-1728.938524669,-1739.014436682,-1599.097499934
CCc1coc(c1C)N,0.4905,82.69,-0.2002,0.0313,0.2315,1323.5593,0.170297,35.874,-1951.5875029951,-1963.118608379,-1974.380512402,-1817.478789551
C1CCC=CC=CC1,0.4863,83.06,-0.2151,-0.0093,0.2059,936.9867,0.180062,29.347,-1948.625033006,-1961.815272186,-1973.077803718,-1814.9078851781
OC12CC3C1C(C#N)C23,4.9337,73.62,-0.2735,0.03,0.3035,1015.9158,0.124519,28.839,-1636.936292634,-1646.5296502261,-1655.419570229,-1527.330550622
CC12OC=NC1(C)C2O,2.4013,71.52,-0.2326,0.0173,0.2498,1009.8843,0.146334,33.247,-1749.472501676,-1759.957549557,-1770.03346157,-1626.936936719
NC(C#N)C(N)C1CC1,4.3187,79.57,-0.2432,0.021,0.2641,1378.6828,0.171416,36.556,-1866.89575081,-1878.465134243,-1889.727038266,-1732.251772189
CC(C)C1CC1(C)C#N,4.3975,87.71,-0.2764,0.0388,0.3153,1421.8335,0.192318,38.497,-2115.2700881001,-2128.2701920531,-2140.718088086,-1968.0326313581
CC1OC1(C#N)C1CN1,4.3808,73.27,-0.262,-0.0042,0.2578,1176.6716,0.134986,32.089,-1666.3168915231,-1675.87573612,-1685.358652128,-1551.010857755
O=C1CCCC1C1CO1,2.1301,75.2,-0.2414,-0.0221,0.2193,1264.2461,0.159357,31.151,-1869.1384679761,-1880.7630722011,-1891.431980219,-1740.9659896721
CCC(CC)NC=O,3.5936,76.0,-0.2482,0.0343,0.2825,1195.1449,0.18734,35.26,-1927.486137323,-1939.8286118441,-1951.684139381,-1789.6387252571
OC1CCCC(C1)C=O,2.902,78.92,-0.2484,-0.0232,0.2252,1327.8539,0.183068,34.222,-2005.6649735971,-2018.6173868661,-2030.472286894,-1864.244525285
CNC(=O)C(C)(O)C=O,4.6638,70.19,-0.2468,-0.0332,0.2136,1278.5057,0.143623,36.941,-1722.9470687371,-1732.202198978,-1742.278110991,-1602.378116986
CN(CC#N)C(=O)C#C,4.4788,75.06,-0.2723,-0.0455,0.2268,1317.9116,0.110365,32.901,-1561.19846637,-1568.5214964001,-1576.817792889,-1460.221600617
NCC1(NC1C#N)C#N,1.6172,72.14,-0.2632,-0.0245,0.2386,1206.8133,0.113092,31.733,-1505.886058056,-1513.588103522,-1521.88502752,-1403.770890977
OC(CCC#C)C1CN1,1.7069,81.4,-0.2441,0.0489,0.2929,1760.4038,0.1694,36.393,-1885.455584503,-1896.997985049,-1908.259889072,-1751.525083615
CCC1(O)C2OC1C2=O,3.9751,68.99,-0.2553,-0.0104,0.2449,1129.3115,0.132967,32.602,-1646.5710658201,-1656.2309393661,-1665.713855374,-1531.0228135781
C1CC23CC=CC2(C1)N3,1.7563,82.25,-0.2241,0.0192,0.2434,993.5432,0.174655,29.587,-1976.6759403241,-1990.0795325641,-2001.341436587,-1840.031463011
CNc1c(nn[nH]1)NC,4.6085,76.53,-0.1992,0.0204,0.2195,1268.2842,0.14914,32.942,-1642.058648601,-1652.224294401,-1662.300206414,-1520.05270124
CC12CC1NC(=O)NC2,4.0002,75.88,-0.2292,0.0593,0.2885,1133.2524,0.161825,32.145,-1841.929050227,-1853.694843977,-1864.3637519951,-1712.349696745
CC1NC1C1=CC=CN1,3.0782,83.75,-0.1918,0.0417,0.2335,1248.7634,0.161407,31.874,-1873.951462006,-1885.6162268071,-1896.285134825,-1745.2907817001
COC(C)C1CN1C,1.9815,75.7,-0.2146,0.0764,0.291,1094.1553,0.186667,34.577,-1873.402391631,-1886.02222513,-1897.877752667,-1734.520217224
CCC1(NC1(C)C)C=O,2.6069,84.79,-0.2521,-0.0292,0.2228,1297.1585,0.191315,38.727,-2051.412262224,-2064.3590279121,-2076.806923945,-1903.918154301
CC1CC(CC=C1)C#N,3.8696,84.04,-0.2523,0.012,0.2644,1192.1457,0.172631,32.88,-2003.621804293,-2016.0075769351,-2027.269480958,-1868.4638958011
CC1CCCC1C=O,2.8983,74.92,-0.2434,-0.0178,0.2256,1036.2677,0.177493,30.891,-1907.5683741541,-1920.0984738661,-1931.361005398,-1775.125697105
CCCC1CC=CCO1,1.0204,88.08,-0.2418,0.0257,0.2675,1626.748,0.206093,35.558,-2174.730330904,-2189.2232787681,-2202.264170806,-2020.546977041
CC1OCC1OCC#N,3.6324,73.41,-0.2601,0.0028,0.2629,1500.4517,0.145775,32.597,-1735.2807581321,-1745.352277582,-1755.428189595,-1614.630230211
N=C1OCC2=C1OC=N2,1.9385,67.59,-0.2503,-0.0439,0.2064,964.1559,0.092448,23.922,-1406.035570958,-1413.656040254,-1420.766972242,-1315.358010422
CCC1(O)CC(C)C1=O,1.4326,79.13,-0.2265,-0.0251,0.2014,1288.5604,0.179681,37.601,-1996.845962111,-2009.06418985,-2020.919089878,-1856.149031676
CCc1c[nH]c(c1C)N,1.1019,86.65,-0.1868,0.0574,0.2442,1346.0098,0.182792,37.277,-2019.1984602,-2031.4411607901,-2043.295433309,-1878.402383343
N#CC1COCC2CN12,4.1987,71.9,-0.2446,0.024,0.2686,1016.3227,0.138118,28.665,-1673.3700926831,-1683.771054358,-1693.253970366,-1557.098322564
c1c(=O)ncn(n1)C=O,2.992,68.26,-0.2644,-0.0927,0.1716,1135.2037,0.078514,25.009,-1296.387785843,-1302.662248334,-1309.179556808,-1212.906498519
CC1(CC(=O)NC=N1)C,1.3762,77.44,-0.2535,-0.0196,0.2339,1116.7583,0.159863,33.362,-1854.9366842881,-1866.4144514071,-1877.0827319161,-1725.6874005401
CN=C(C=O)N1CC1,2.1825,70.78,-0.2366,-0.0728,0.1638,1022.2208,0.128465,29.392,-1519.915276769,-1528.792019083,-1537.682566595,-1413.703103429
CC(O)CN1N=CC=N1,1.3562,75.0,-0.259,-0.0121,0.2469,1332.492,0.149243,30.834,-1709.00193623,-1719.739242729,-1729.814527233,-1586.7424752331
CC1(O)CNC(=O)C1=O,4.2526,65.64,-0.2413,-0.0745,0.1668,1044.78,0.123583,32.021,-1606.4268050541,-1615.232011342,-1624.121931345,-1497.253416743
NC1=NC=NC(=O)C=N1,5.0481,70.15,-0.2405,-0.0759,0.1647,990.2056,0.091045,27.309,-1367.175193606,-1374.095990367,-1381.206922355,-1276.851548146
CCc1c(cno1)C=O,3.4578,74.45,-0.2623,-0.0563,0.2061,1249.6397,0.123696,29.831,-1636.2134022661,-1645.1290501381,-1654.0189701411,-1527.85263811
CC1C2C3CC3C1C2O,1.3239,81.31,-0.2426,0.0769,0.3196,1060.9556,0.184402,32.619,-2005.8965244181,-2019.5988109421,-2031.45371097,-1863.2436484301
CC(C)OC(C#C)C#N,3.7015,79.46,-0.2834,-0.01,0.2733,1415.2077,0.143412,36.64,-1777.9695678931,-1787.4757017341,-1797.550986238,-1657.833597352
Cc1c[nH]cc1C(=O)C,4.8906,81.41,-0.2179,-0.0193,0.1986,1208.35,0.147595,33.145,-1846.477862968,-1856.821721324,-1866.897633337,-1724.862226205
C1C=CC2CC=CC1O2,1.2228,80.03,-0.2421,0.0231,0.2652,933.0719,0.162831,28.541,-1926.2988902951,-1938.9306464651,-1949.599554483,-1796.3292262151
FC1=CNC(=N)C=C1F,1.3336,66.94,-0.1998,-0.0417,0.158,1107.0262,0.089488,27.424,-1370.764545086,-1377.8353164981,-1384.946248486,-1280.832465242
CC12CCC1C(O2)C=O,3.3749,76.27,-0.2401,-0.0274,0.2127,1121.9604,0.15742,32.195,-1850.1105125691,-1861.5813770891,-1872.2502851071,-1721.6556552151
c1c(n(c(n1)N)C=O)N,2.4092,70.58,-0.1967,-0.0313,0.1653,1070.4505,0.11449,30.785,-1501.034785977,-1509.178597779,-1517.474894268,-1397.793867752
CC1C2(C)C3CN3C12C,1.5476,86.67,-0.2101,0.0745,0.2845,1112.2255,0.192625,36.468,-2051.739194413,-2065.3705724201,-2077.818468453,-1903.3276683321
C1C(=CNC(=O)O1)C#N,2.5621,70.06,-0.254,-0.0586,0.1954,1200.9521,0.091333,26.899,-1429.5659034401,-1436.4333619361,-1443.543666415,-1339.951970659
OC1COC11CN2CC12,3.7928,71.29,-0.2272,0.0563,0.2835,1048.583,0.147461,30.535,-1700.4621662491,-1711.469929127,-1721.54584114,-1577.801727001
CCCC(CC)COC,1.0755,94.4,-0.2515,0.0863,0.3378,2025.169,0.24961,42.894,-2415.7138671921,-2432.0435338991,-2447.456409957,-2237.2459150291
c1c[nH]c2c1COC2,2.7315,67.42,-0.1991,0.0411,0.2401,822.2255,0.122197,24.257,-1539.740168606,-1549.068089891,-1557.365013889,-1438.585717806
COC(CO)(C#C)C#N,3.8128,71.4,-0.2785,-0.0128,0.2658,1132.7616,0.120247,35.577,-1589.2449811251,-1597.110178931,-1606.000098934,-1481.490390663
CC1C2C3C2C2CC3C12,0.0892,84.05,-0.2523,0.0961,0.3483,957.0259,0.18653,28.818,-2086.4373045681,-2100.9610003731,-2112.815900401,-1943.21967048
O=CCC1CC=CCO1,3.3664,77.98,-0.2417,-0.0191,0.2226,1435.1024,0.15865,31.842,-1871.5499850631,-1882.9650012821,-1893.633281791,-1743.6134501431
CC12CC3NC1C23C#N,3.22,78.78,-0.2339,0.0096,0.2434,1032.8038,0.137413,29.671,-1709.813305367,-1720.1151206201,-1729.598036628,-1593.6927649171
N#CCC12C3CC1OC23,4.6293,72.03,-0.2445,0.0294,0.2739,1111.5525,0.124925,27.855,-1639.062920635,-1648.6769860241,-1657.566906027,-1529.9403605531
COC12CC(O)C1C2O,2.3295,71.53,-0.223,0.0581,0.2811,1175.9752,0.157748,34.384,-1777.8239858051,-1788.9980385681,-1799.666946586,-1649.1840132961
O=CC1OC2C3OC1C23,3.7834,63.83,-0.2358,-0.0305,0.2054,966.7659,0.112243,26.103,-1526.9659678931,-1536.0115101281,-1544.3084341261,-1423.935265183
[NH3+]C1C[C-]2OC(=O)C=C12,2.4618,79.63,-0.2258,-0.0477,0.1782,1646.2963,0.118892,36.695,-1624.6528039591,-1631.8340169551,-1640.7239369581,-1519.2720800441
CCC(CC)C#CCO,1.2539,92.01,-0.2413,0.0348,0.2762,1856.878,0.202823,40.806,-2148.2356459061,-2161.2633602551,-2174.304252293,-1996.8880052141
CC1C(NC=O)C1(C)O,3.0946,76.32,-0.2391,0.0224,0.2615,1226.2645,0.168614,37.28,-1883.643338511,-1895.018821663,-1906.280725686,-1749.053953173
CC(C=O)C1OC1CO,2.5603,72.16,-0.2578,-0.0324,0.2254,1430.0538,0.156001,35.226,-1798.6767373841,-1809.217006057,-1819.885914075,-1671.8132428541
CC(CO)(C=O)C#N,1.6824,61.77,-0.2769,-0.056,0.2209,935.8477,0.116014,31.129,-1484.765360134,-1492.420969934,-1500.7178939321,-1385.376092151
CC(C)(C)CCC(=O)N,3.3514,86.24,-0.2429,0.0359,0.2788,1736.8422,0.214372,42.375,-2210.0967381441,-2224.0964639341,-2237.730351977,-2050.8449940881
CC(=O)OCCC1CO1,3.2474,73.56,-0.2669,0.017,0.2839,1938.6386,0.156549,34.113,-1820.2950499431,-1830.830926053,-1841.499206562,-1694.109892642
CC1CC=C(C#N)C1=O,6.2921,78.62,-0.262,-0.0785,0.1835,1211.0138,0.124422,30.326,-1713.327983276,-1722.3044995211,-1731.194419524,-1604.8624251171
O=C1C2CC3(CN3)C1O2,3.5099,68.6,-0.2431,-0.0188,0.2243,984.843,0.125238,27.667,-1594.0410324121,-1603.853390645,-1612.743310648,-1484.0612950361
OCC1CCCC(O)C1,0.372,81.96,-0.258,0.0781,0.3361,1493.6737,0.20688,36.704,-2123.6824737541,-2138.142163641,-2151.183055679,-1968.8069774641
CC1NC1CC#CC#N,6.0171,88.44,-0.2632,-0.0357,0.2276,1962.0473,0.135433,33.014,-1719.134951562,-1728.359961371,-1737.842877379,-1605.177434635
OCC1(NCC1O)C#N,4.4171,68.93,-0.2621,0.0091,0.2712,1118.8038,0.135766,33.179,-1621.5754998231,-1630.918481324,-1640.401397332,-1506.557492686
OCCC1C2CCC1O2,1.6571,77.53,-0.2426,0.0753,0.3179,1396.9842,0.183861,32.593,-1969.5662633541,-1982.8782392801,-1994.733139308,-1827.912381694
NC(C#N)C1CC1C#N,5.2535,73.81,-0.2813,0.0086,0.2899,1225.9965,0.124818,32.187,-1630.898401036,-1639.454486251,-1648.344406254,-1522.7133394
CCC1OC2C(C)C2O1,0.7847,78.58,-0.2439,0.0897,0.3336,1260.714,0.181762,34.009,-1980.0964918831,-1993.0357274631,-2004.890627491,-1838.645923139
CCCCOC1CC1C,0.9138,91.29,-0.2395,0.0909,0.3303,2220.5432,0.226904,39.886,-2281.758265944,-2296.996066991,-2311.22232353,-2115.8172759481
C1CC23CC(C2)OCC13,1.4093,81.58,-0.2356,0.0883,0.324,993.1887,0.185984,29.802,-2018.139225008,-2032.4721580771,-2044.326430596,-1874.8174244261
OC1CNC2=C1OC=C2,2.1736,71.38,-0.1969,0.0089,0.2058,1031.5112,0.126869,28.357,-1628.219565115,-1637.8323754861,-1646.722295489,-1518.646453571
c1cnc(=O)n2c1CC2,6.5022,75.21,-0.231,-0.0461,0.1849,986.985,0.115709,25.904,-1594.6346559261,-1603.725378809,-1612.021675298,-1491.1590493351
OC1C2COC1C2O,1.8534,59.23,-0.24,0.0555,0.2955,793.6491,0.131778,26.934,-1512.1002796831,-1522.109048233,-1530.999595745,-1403.9309057721
CC(=O)C(C)(O)C1CC1,2.7014,78.57,-0.2363,-0.0093,0.227,1217.2056,0.17887,38.514,-1991.4556598011,-2003.5521507941,-2015.406423313,-1851.0687188121
C(C=O)NC(=O)C=O,1.4014,57.91,-0.2635,-0.0906,0.1729,1226.8773,0.092949,27.525,-1322.8774507691,-1329.182033692,-1336.29296568,-1236.975861232
Cc1c(cnnc1N)O,5.4835,75.46,-0.2205,-0.0252,0.1953,1088.6455,0.125331,31.383,-1598.495091294,-1607.570753961,-1616.460673964,-1488.734354559
COC1C2CN2C1C,1.747,71.16,-0.2292,0.0753,0.3045,944.96,0.165118,30.436,-1739.6042951421,-1751.341850987,-1762.011386514,-1612.862537358
O=C1NC2CC2N2CC12,3.5041,72.32,-0.2264,0.0204,0.2468,975.8555,0.138753,28.323,-1682.303310807,-1693.005476802,-1702.48839281,-1565.5213758711
C(C=O)OC(C=O)C=O,1.8236,64.38,-0.2637,-0.0648,0.1989,1554.5951,0.106429,32.057,-1508.1526205641,-1515.274847714,-1523.571771712,-1408.0103417811
N=COCC1=CCOC1,2.7429,77.84,-0.2349,0.0072,0.2421,1683.9815,0.146857,31.246,-1744.190758423,-1754.399702344,-1764.475614357,-1623.965681604
C#CCC1=NCC(=O)N1,2.7471,72.59,-0.2487,-0.0136,0.2351,1377.5706,0.111873,30.529,-1574.818549215,-1582.898355099,-1591.195279097,-1472.835786535
CC1CC=CC11COC1,1.9923,83.18,-0.2419,0.0162,0.258,1136.4747,0.183326,32.542,-2032.987342966,-2046.3332043781,-2058.188104406,-1891.426960147
O=C1NC2C3C4OC13C24,4.8138,64.84,-0.2481,0.0008,0.2489,840.0681,0.102035,24.704,-1434.226412783,-1442.9487878831,-1450.652715876,-1336.700219021
CC1C2N1CCC21CO1,2.5025,79.23,-0.233,0.0783,0.3113,1182.5729,0.171556,31.961,-1905.8333117691,-1918.5058560241,-1929.767760047,-1769.9412177471
CC1CC2CC(C)OC12,1.2577,85.42,-0.2418,0.0788,0.3206,1241.3316,0.206723,34.561,-2170.1043345561,-2184.9719052931,-2198.012797331,-2015.277156459
Cn1ccnc1O,2.452,55.05,-0.2013,0.0473,0.2485,643.5085,0.103382,23.333,-1289.397335583,-1296.817001999,-1303.929189005,-1204.140825298
COC1CC1(C)O,0.8854,61.08,-0.2352,0.08,0.3153,806.1761,0.145684,29.989,-1543.555423326,-1553.499558449,-1562.983729475,-1432.342003256
CC12CNC1C2(O)C#N,5.6199,73.39,-0.2469,0.014,0.2609,1055.749,0.135604,32.26,-1664.838480319,-1674.6464459891,-1684.129361997,-1548.808928674
CCC(=O)CCOC=N,1.9213,79.26,-0.2552,-0.0198,0.2354,2209.9197,0.167541,36.454,-1888.7111011951,-1899.547554116,-1910.809458139,-1756.794276688
CC1CN2CC2(C)C1=O,1.9112,78.84,-0.2356,-0.0207,0.2149,1109.0072,0.170499,33.745,-1933.771894976,-1945.9330193961,-1957.194923419,-1798.576963453
O=C1OCCCC2CN12,4.4283,72.15,-0.2544,0.0153,0.2697,1022.5549,0.149689,29.231,-1759.041386417,-1770.2819551341,-1780.357867147,-1636.128061042
O=CC1OC2CC12C#N,1.2131,67.89,-0.2702,-0.0547,0.2156,1068.8084,0.099483,28.184,-1479.4491038861,-1486.97670185,-1494.680629843,-1383.709428247
C1CC23NC12CCC=C3,2.0726,83.51,-0.2079,0.0094,0.2174,1004.2225,0.173975,30.284,-1957.801097113,-1970.9511757171,-1982.21307974,-1821.647959347
OC1C2OC2C1C1CC1,1.762,74.85,-0.2444,0.0752,0.3196,1178.5891,0.159106,31.561,-1823.5593517611,-1835.301300169,-1845.970208187,-1694.990287769
CC1OC1C(CO)C#N,3.4337,72.35,-0.281,0.0206,0.3016,1318.257,0.145691,34.407,-1741.2728415731,-1751.142303125,-1761.218215138,-1620.4334334431
CC1(OC1CCO)C#N,3.7854,74.25,-0.2801,0.0059,0.286,1618.4771,0.144859,35.153,-1742.9125225901,-1752.586828843,-1762.662740856,-1622.208656404
C#Cc1cnc(nn1)N,2.6565,81.68,-0.2314,-0.0667,0.1647,1188.2676,0.089604,28.888,-1384.511384749,-1391.223221013,-1398.334153001,-1294.578049887
O=CC12CCC3CC1C23,2.9434,79.48,-0.2449,-0.0198,0.2251,1043.6556,0.161036,29.268,-1911.9483869741,-1924.234385685,-1934.903293703,-1782.5905441691
CC1CN(C)C(=N)C1=O,4.1478,79.58,-0.2243,-0.0557,0.1687,1211.2373,0.159539,33.451,-1841.254478052,-1852.3005189791,-1862.969426997,-1712.930770079
CC#CC1(C)CC1CO,1.4605,89.47,-0.2273,0.0578,0.2852,1603.1367,0.179446,38.84,-2015.7032350701,-2027.4194556091,-2039.274355637,-1876.5794696981
OCC1CC2(O)CCC12,1.7748,78.36,-0.2434,0.0744,0.3178,1296.1103,0.181717,35.283,-1964.5085408141,-1977.3279221751,-1989.182822203,-1823.19602405
C#Cc1nccc(n1)F,1.6163,73.3,-0.2679,-0.0643,0.2036,1120.0542,0.077671,26.017,-1372.443131661,-1378.7527346561,-1385.270670639,-1289.300071688
CCOCC(=O)C1CO1,2.5676,74.11,-0.2505,-0.0266,0.2239,1722.4665,0.155705,34.381,-1795.8560844291,-1806.457848984,-1817.126757002,-1668.894070986
CC1C2C(O)CC12C#N,4.3113,78.28,-0.2671,0.0172,0.2842,1176.2247,0.147475,32.968,-1793.8041299991,-1804.306120623,-1814.382032636,-1671.743589355
CC(C)C1C2CCCC12,0.2362,91.67,-0.2552,0.0754,0.3306,1304.2032,0.230258,36.928,-2347.775350289,-2363.9751226331,-2378.202006681,-2180.3873245391
CCN1C(C)C(=O)C1C,2.5637,84.3,-0.2278,-0.0195,0.2083,1354.5153,0.191144,37.784,-2056.52897061,-2069.5058567301,-2081.953752763,-1909.241313148
CC#CC#CC(C)(C)C,0.0412,108.42,-0.2248,0.0035,0.2283,2197.1626,0.178702,40.33,-2074.984637809,-2086.451737275,-2098.306637303,-1937.033686758
Cc1c(cncc1F)O,3.3506,71.09,-0.2343,-0.0229,0.2113,1078.9136,0.112445,29.619,-1583.882289211,-1592.2676919781,-1600.5639884671,-1481.18479378
CNCC[NH2+]CC([O-])=O,4.9804,76.72,-0.2325,0.0204,0.2529,2090.4055,0.182608,36.212,-1896.6804654951,-1908.8221371361,-1920.676409655,-1756.450401756
NC(CO)(C#N)C1CO1,3.8851,68.41,-0.2714,0.0128,0.2842,1162.4438,0.13523,33.677,-1619.798394335,-1629.133845728,-1638.616761736,-1504.368741294
CCC1=COC(=N)O1,3.8555,64.72,-0.2168,0.0202,0.2369,1013.5331,0.118934,27.123,-1491.8875872841,-1500.565409245,-1508.862960752,-1391.368175592
CC1(CC1)C1OC1(C)C,1.7358,85.92,-0.2541,0.088,0.342,1304.5434,0.202962,38.796,-2154.5163834871,-2168.5575248711,-2181.598416909,-2000.1811724461
C1CC2(CC=CC2)O1,1.6596,72.16,-0.2386,0.0282,0.2668,892.2687,0.154819,27.235,-1760.3993158931,-1771.9360688581,-1782.01260838,-1640.257697771
CCC1CC2(CO)OC12,1.8356,78.94,-0.2545,0.072,0.3265,1498.5919,0.181185,35.32,-1964.4024917931,-1977.0894687551,-1988.944368783,-1823.3309384851
CC1CN=C(CC=O)O1,4.0996,74.04,-0.2498,-0.0214,0.2284,1503.3505,0.146309,31.91,-1772.7392803781,-1782.9770897131,-1793.053001726,-1652.1207554161
CCC1C2CC(CO)C12,1.2037,86.01,-0.2464,0.0766,0.323,1445.422,0.205701,36.54,-2141.146049224,-2155.4877674191,-2168.528659457,-1987.0574492201
C1C=Cn2c1c(nn2)N,4.5783,75.33,-0.2051,-0.0279,0.1772,1014.027,0.115893,27.01,-1517.5520778751,-1526.544909354,-1534.841833352,-1413.621527259
CCCn1ccnc1,4.1204,73.5,-0.2194,0.0341,0.2535,1208.7157,0.155792,28.518,-1741.994476923,-1753.0273401611,-1763.103879683,-1622.357376037
CC12OC3CC1C2C=C3,1.2195,78.84,-0.2207,0.0163,0.2371,923.3635,0.161852,29.255,-1921.293878511,-1933.862256272,-1944.53116429,-1791.289073927
c1nc(n(n1)C=O)O,3.9764,54.35,-0.2698,-0.0538,0.216,811.4162,0.073746,22.591,-1150.97073271,-1156.767033343,-1162.69260083,-1075.743071263
OC(CN1CCC1)C#N,5.9799,77.64,-0.2493,0.0206,0.2699,1526.9778,0.159501,32.811,-1801.2915673871,-1812.491975528,-1823.160883546,-1673.171799839
OCC(O)(CC=O)C=O,1.8672,65.73,-0.2569,-0.0523,0.2046,1286.656,0.132055,34.52,-1638.9261236731,-1647.849929162,-1657.33284517,-1524.7263882721
O=C1C2C3C2N2CC1C32,2.2256,70.95,-0.2265,-0.012,0.2146,831.4891,0.127318,24.772,-1649.199701021,-1659.749382329,-1668.639302332,-1538.5384888711
CC1=CC2N3C1CC23C,1.7908,84.19,-0.2027,0.0123,0.215,1126.6299,0.171637,31.99,-1962.846896982,-1975.569641957,-1986.83154598,-1826.974255739
CC(C)C(=O)OC=NC,0.5606,81.81,-0.26,-0.0174,0.2426,1777.0325,0.167441,37.1,-1902.469863529,-1913.480136443,-1924.742040466,-1769.164361605
CC1C2C3C4C1CC4N23,1.8067,80.41,-0.2186,0.0771,0.2957,931.7485,0.173933,28.652,-1945.813792686,-1959.3654770501,-1970.627381073,-1809.0707964601
CCC1C(O)C1(C)CC,1.2252,89.78,-0.2408,0.0632,0.304,1532.7248,0.226367,41.941,-2286.2298950781,-2301.278815916,-2315.505699964,-2119.728539545
ON=C1CCC2(O)CC12,1.9995,76.34,-0.2283,0.0146,0.2429,1227.2581,0.147381,32.835,-1724.251659948,-1735.005281681,-1745.081193694,-1601.576787993
CC1(CN1)C1OCC1=O,1.9389,72.2,-0.2416,-0.0267,0.2149,1096.1817,0.146263,32.064,-1730.2682162401,-1740.845507944,-1750.920792448,-1608.178810182
OC1CC11NC2CC12O,2.2716,72.18,-0.2261,0.0665,0.2926,1082.6836,0.146613,32.959,-1697.6302181321,-1708.3756822481,-1718.451594261,-1574.9390309431
Cc1c(cno1)CC#N,2.7219,71.13,-0.2631,-0.0227,0.2403,1179.048,0.112524,29.251,-1575.077710432,-1583.1474761721,-1591.4437726611,-1473.467060589
N=C1NN=C(N1)C#N,2.9857,62.44,-0.2253,-0.0581,0.1673,924.4461,0.07422,24.409,-1140.405363677,-1145.933717967,-1151.859285454,-1065.24672822
c1c([nH]cn1)C(=O)N,5.3351,62.35,-0.24,-0.0282,0.2118,903.2819,0.098597,24.899,-1346.656276815,-1353.993739552,-1361.10467154,-1258.571583467
NC(=O)C1COC(=N)N1,6.441,66.38,-0.2328,0.0068,0.2396,1137.4753,0.125836,30.934,-1559.2105178581,-1568.081612591,-1576.971532594,-1450.211577049
CC1(O)C(CO)CC1=O,1.2326,72.07,-0.2463,-0.0297,0.2166,1265.8113,0.1558,36.556,-1810.2919289741,-1820.803332233,-1831.472240251,-1682.7846102101
COC12CCC1C2C#C,0.7016,82.28,-0.2299,0.0499,0.2799,1168.3232,0.157367,34.155,-1866.5242654821,-1877.7227910961,-1888.391699114,-1738.441520965
CC12C3CC(C13)N2C=O,4.1385,77.05,-0.228,0.0201,0.2481,1036.1447,0.147774,30.064,-1778.8800834521,-1790.003307986,-1800.079219999,-1656.2064665151
CC1=NOC(=O)C(=N)N1,4.9651,68.75,-0.2563,-0.0597,0.1966,1103.0172,0.101186,28.915,-1412.6018251341,-1420.1030677201,-1427.806995713,-1316.0796457721
C1OC23C4CC12CC3O4,1.8362,70.64,-0.2322,0.0486,0.2807,838.7145,0.137271,26.444,-1665.0750512121,-1676.249731484,-1685.732019983,-1547.886490444
COC(C)COC(C)=O,2.4814,76.86,-0.2566,0.0199,0.2765,1684.0277,0.178487,38.008,-1955.676351639,-1967.262677815,-1979.117577843,-1816.8123749931
OCC1C2CC3CC1N23,2.863,77.03,-0.219,0.0661,0.2851,1087.6575,0.173134,30.365,-1885.1556352011,-1898.096753308,-1909.358657331,-1749.2484809631
CC1CCC2CC2C1O,1.3804,84.51,-0.2507,0.0664,0.3171,1169.8425,0.207827,35.194,-2167.2171656471,-2182.2089831661,-2195.249875204,-2011.773146203
Cc1c2c(nc[nH]2)n[nH]1,5.8021,74.24,-0.2077,0.0004,0.2081,1020.9514,0.11625,27.517,-1536.585053354,-1545.262247806,-1553.559171804,-1433.608943927
OCC12C3OC1CC23O,1.9959,67.75,-0.2236,0.0643,0.2879,1064.257,0.134936,31.199,-1631.2786714901,-1641.269242279,-1650.751530778,-1515.460590378
Cc1nc(=O)n(nn1)C,1.9802,71.99,-0.2543,-0.0905,0.1638,1110.8529,0.112034,29.402,-1475.293739288,-1483.411823221,-1491.708747219,-1372.461956931
C1CCC2(C1)CCC2,0.0734,80.83,-0.28,0.0772,0.3572,995.1835,0.202838,30.329,-2072.104371499,-2086.7642367571,-2099.212760299,-1926.2970077681
CC1CCCC(=O)C1=O,4.5212,75.93,-0.2306,-0.0643,0.1663,1180.0489,0.158984,32.687,-1893.3402350881,-1904.7081881321,-1915.376468641,-1765.0158996061
CCC1=CCC(C)(O)C1,1.1388,87.92,-0.2275,0.0312,0.2587,1420.7556,0.204563,38.116,-2180.703589075,-2194.8884300201,-2207.928694549,-2026.5817310941
N=C1OCCOC1=N,5.171,61.78,-0.2616,-0.0366,0.2249,821.0453,0.108777,25.058,-1367.594997127,-1375.768301852,-1383.472857354,-1273.095906781
N#CC1C2C3N2CC=C13,3.0183,75.05,-0.2348,-0.0717,0.1631,935.224,0.113444,26.548,-1540.589815792,-1549.7194442331,-1558.016368231,-1437.210218078
CC(C#C)C(O)C#C,1.7077,72.47,-0.2575,0.0252,0.2827,1059.8773,0.126477,33.978,-1590.8099885711,-1599.1608783431,-1608.050798346,-1485.16947593
CC1(CC1)C(=O)C#C,2.8056,72.73,-0.2603,-0.0569,0.2034,961.711,0.128005,30.885,-1620.499321888,-1629.4557578451,-1638.345677848,-1514.397590132
C1COc2c(nno2)N1,5.6243,64.17,-0.2193,-0.0263,0.193,959.3946,0.103136,25.765,-1380.4903070771,-1388.750208044,-1396.454136037,-1282.9616032791
c1ccnc(=O)nc1,5.6824,63.09,-0.2565,-0.0974,0.1591,728.0411,0.085837,22.28,-1307.868690507,-1314.793879831,-1321.311815814,-1226.098620226
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CC1(C(=O)NC(=N1)N)C,3.6903,74.32,-0.2325,0.0076,0.2401,1113.4713,0.147803,34.561,-1748.061233935,-1758.345478936,-1768.421390949,-1625.413972376
CC1OCC(C)(O1)C#C,0.7032,77.8,-0.2582,0.0335,0.2917,1206.1806,0.156643,35.094,-1847.0526612121,-1858.051011455,-1868.719291964,-1719.0715731531
Cc1c[nH]cc(c1=O)N,5.4683,81.44,-0.1852,-0.0058,0.1795,1121.7977,0.138052,32.322,-1733.4270965461,-1743.28902799,-1752.771943998,-1617.337304037
CNc1nc(nn1C)N,3.1304,76.55,-0.187,0.0447,0.2317,1260.0398,0.149428,33.854,-1673.275966333,-1683.321130405,-1693.397042418,-1550.997052557
CCC12NC(C1O)C2O,2.9998,75.37,-0.2454,0.066,0.3113,1164.8331,0.170503,34.667,-1833.4237932411,-1845.5347169411,-1856.795993455,-1698.011116095
OC1CC=CC11CC1,1.358,73.88,-0.2276,0.0216,0.2492,876.8835,0.154645,29.147,-1760.657222092,-1772.011369938,-1782.087281951,-1640.3449215221
c1c(c(on1)N)C=O,4.6408,60.64,-0.2413,-0.0397,0.2016,884.3048,0.084028,25.191,-1244.955893185,-1251.257966072,-1257.776529564,-1163.631354294
CCC1=C2CC3C(C1)C23,0.7734,91.32,-0.1978,-0.0245,0.1733,1187.7818,0.18306,31.966,-2031.9325003371,-2045.5764285241,-2057.431328552,-1890.0238500231
CC1(O)COCC=C1,1.8576,69.29,-0.2422,0.0115,0.2537,887.0769,0.153879,30.212,-1715.450218714,-1726.596661081,-1736.673200603,-1594.824163644
OCC1(O)CC1NC=O,4.4926,69.26,-0.2442,0.0038,0.248,1125.7771,0.147321,33.626,-1703.8055342011,-1714.237243817,-1724.31315583,-1581.34778036
COC1CNC=C1C=O,4.9734,80.14,-0.2135,-0.0288,0.1847,1194.8679,0.147348,32.417,-1757.862924515,-1768.112029012,-1778.187941025,-1636.544099509
COC(C#CC)C1CC1,1.0238,88.66,-0.2403,0.0483,0.2886,1633.7006,0.179545,37.495,-2004.951495864,-2016.829613725,-2028.684513753,-1865.925621896
CC(CC#C)OCCO,2.1059,81.04,-0.2588,0.0514,0.3102,1609.2024,0.178894,38.919,-1960.0475793331,-1971.8428660061,-1983.6971385251,-1820.7060683381
C1OC1C12C3C4C3C1C24,1.6985,75.0,-0.2242,0.0722,0.2964,1038.8024,0.135651,27.584,-1698.0067235321,-1708.7534426661,-1718.236358674,-1582.0650231471
c1c2c(n[nH]1)NC=NC2,2.3059,72.53,-0.1994,0.0136,0.213,985.4958,0.117603,26.434,-1537.936080231,-1546.98538752,-1555.282311518,-1434.132913942
C1C2CC3=CON=C3C12,3.6464,73.78,-0.2509,-0.0066,0.2443,981.949,0.12764,25.682,-1667.9841829361,-1678.283488153,-1687.173408156,-1557.6172725071
OC1(COC=NC1)C=O,2.4723,66.84,-0.2535,-0.0554,0.1982,1067.5464,0.124118,29.9,-1582.0386677691,-1591.186493971,-1600.076413974,-1472.618668421
CCn1ccc(n1)N,1.6093,72.3,-0.1945,0.0359,0.2304,1047.3562,0.144165,29.408,-1619.991667107,-1630.113387277,-1639.596930794,-1506.383045184
OCC1=CC(=N)N=NN1,4.692,74.63,-0.2243,-0.0548,0.1695,1223.3673,0.11398,29.33,-1446.6736813071,-1454.991940611,-1463.288864609,-1343.759067762
OCC1NC1(C#C)C#N,2.3517,73.72,-0.2686,-0.0164,0.2522,1268.2329,0.110851,32.843,-1523.832187947,-1531.433831973,-1539.730128462,-1422.208360415
O=C1CC2(CC1N2)C#N,2.7027,70.11,-0.2558,-0.0323,0.2235,1061.7255,0.114202,27.595,-1561.4657852041,-1570.3412725001,-1578.638196498,-1458.1690186781
CC1(C)CC(O)C1C=O,2.4186,78.59,-0.2433,-0.0202,0.2231,1173.8635,0.179204,37.367,-1986.872334065,-1999.1984933521,-2011.05339338,-1845.9225175031
OC1CCC(CC1)C#C,1.2289,84.75,-0.2583,0.058,0.3163,1442.3004,0.182972,35.457,-2032.2449998191,-2045.2375736641,-2057.091846183,-1890.562252745
CC1NC11C2CC1C2=O,3.7269,77.41,-0.2432,0.0082,0.2514,1136.7543,0.147414,30.923,-1760.844847283,-1771.8494726161,-1781.925384629,-1638.304262254
COc1cn[nH]c1CO,2.7482,72.28,-0.2022,0.0252,0.2273,1290.7352,0.136577,31.916,-1635.7446530431,-1645.173603277,-1654.655891776,-1520.7630414281
N=C1OC2CC2CC1=O,4.6879,70.83,-0.2492,-0.0603,0.1889,1041.0566,0.125144,28.544,-1628.276040925,-1637.8392780851,-1646.728570579,-1518.7355598491
CC1=CC2C3C1OC23C,1.2261,81.48,-0.2131,0.0111,0.2242,1093.3578,0.1588,31.611,-1894.8512767601,-1906.7438273281,-1917.412735346,-1765.6729015291
CN1CC23CC(O2)C13C,2.5567,80.99,-0.198,0.0698,0.2678,1022.9189,0.168919,33.085,-1828.610799211,-1841.221847584,-1852.483751607,-1692.446366283
COC(=O)C(C)(N)C#N,2.712,69.65,-0.2734,-0.0199,0.2535,1190.0817,0.13379,35.56,-1661.1876329571,-1669.864827409,-1679.347115908,-1546.7550917171
OC(CC1CC1)C1CN1,3.1953,82.25,-0.2334,0.076,0.3094,1584.1966,0.194446,35.79,-2023.6581666631,-2037.222401207,-2049.67029724,-1875.9463131171
CC(O)C#CCC(C)=O,3.3997,81.87,-0.2476,-0.0181,0.2295,1940.2469,0.154554,37.999,-1856.8951398771,-1866.7369910331,-1877.405899051,-1732.1814911811
O=CN1CC2C1C1CN21,2.8616,73.36,-0.2407,0.0174,0.2581,1070.0989,0.137359,27.805,-1652.1602884831,-1662.714989863,-1672.197905871,-1536.143287018
O1C2C3OC4C=CC13C24,1.3679,67.72,-0.2354,-0.0128,0.2226,765.6777,0.114453,24.036,-1545.338176395,-1555.267878811,-1563.564802809,-1441.000372438
CC1(OC=O)C2COC12,3.3229,69.22,-0.2509,-0.0018,0.2491,1243.4913,0.133811,31.069,-1665.3197797221,-1675.123980338,-1684.606896346,-1549.793490295
CCCC1=NCCO1,1.0818,73.08,-0.2392,0.0338,0.273,1306.6293,0.165978,30.001,-1795.846044285,-1807.318791332,-1817.98769935,-1670.4277029821
COC1C(C)C11CCC1,0.9959,86.9,-0.2295,0.0767,0.3062,1283.2164,0.204301,36.847,-2141.825013962,-2155.9703218401,-2169.011213878,-1987.836815398
CC1OC=NC1C,1.7673,60.21,-0.2442,0.0254,0.2696,698.9116,0.13761,25.468,-1515.920554475,-1525.769935739,-1534.66111076,-1410.959634081
NC(=O)C1COC1C=O,5.9221,65.73,-0.2351,-0.0134,0.2217,1111.8138,0.122561,31.478,-1580.2590522451,-1588.734816308,-1597.624108802,-1472.941208047
N=C1NC2(COC12)C#C,3.7923,74.97,-0.2413,0.0022,0.2435,1068.3029,0.111867,29.987,-1514.608433156,-1523.036506535,-1531.333430533,-1411.723940043
C1C2CC11CCC=CC21,0.4321,87.98,-0.2369,0.0254,0.2622,1013.6921,0.186304,29.62,-2065.863794494,-2080.2237104501,-2092.078610478,-1922.8005276201
NC(=O)CC1NC1C#N,1.9988,70.26,-0.2581,0.0123,0.2704,1431.4979,0.124079,32.501,-1590.275978412,-1598.678323922,-1607.568243925,-1482.515740369
C1OC2C3COC2C1C3,0.9922,72.51,-0.2317,0.0891,0.3208,891.5073,0.164024,26.454,-1865.9055416081,-1878.923843322,-1889.59275134,-1735.346646577
CNc1c(cc[nH]1)C#C,3.262,86.97,-0.172,0.0329,0.2049,1225.2591,0.136111,33.727,-1740.511673156,-1749.904855377,-1759.387771385,-1625.838795969
CN1CC11CCOC1,1.9889,71.55,-0.2296,0.085,0.3146,970.3036,0.166269,29.243,-1757.069753139,-1769.1091408131,-1779.77867634,-1630.184923303
CCC1(C)C(C=O)N1C,1.719,85.17,-0.227,-0.0329,0.1942,1231.22,0.191273,38.446,-2042.8787673331,-2055.8556534531,-2068.303549486,-1895.1091829591
CC1C(O)CCC1=O,3.3367,67.34,-0.2366,-0.0168,0.2198,942.9225,0.153543,30.618,-1733.435881672,-1744.308102606,-1754.384014619,-1613.456788381
Cc1ccn(c1)CC#N,3.2522,80.76,-0.2154,0.0095,0.2249,1374.1565,0.13654,31.361,-1769.140516263,-1778.7621117601,-1788.245027768,-1654.6552642671
C#CC#CC1(CN1)C#N,4.8736,88.12,-0.257,-0.0492,0.2078,1501.9686,0.087588,31.027,-1440.049696303,-1446.1886168501,-1453.299548838,-1351.7698476561
CCCc1cn(cn1)C,3.6026,87.22,-0.2124,0.0357,0.2481,1711.4186,0.183391,34.531,-2022.136457338,-2034.7311904771,-2046.586090505,-1881.4514495741
CCC#CC1(O)CC1O,1.9305,82.73,-0.2276,0.0371,0.2647,1672.3957,0.155769,37.589,-1831.6165673211,-1841.8713193991,-1852.5402274171,-1705.3717966651
CC1C2C=CC1C2CO,1.4542,83.25,-0.222,0.0159,0.238,1225.9415,0.183026,33.79,-2011.3796980601,-2024.6502583921,-2036.50515842,-1869.5519964071
C#CC(C=O)(C#N)C#N,4.5851,66.85,-0.3059,-0.0856,0.2203,1042.6633,0.061897,30.468,-1290.6918866501,-1294.7995605641,-1300.724500542,-1215.840730603
CC(C)(C#C)OCC#C,1.6596,84.55,-0.2541,0.025,0.2792,1482.3736,0.153364,39.215,-1859.795486475,-1869.9027739381,-1880.571681956,-1733.666177475
CCC1NC1C1OC1C,1.7283,84.4,-0.2475,0.0708,0.3183,1678.8922,0.192885,36.51,-2026.344532692,-2039.588737646,-2052.036633679,-1879.3536869871
C#CCC#CCOC=O,3.9505,76.47,-0.271,-0.0021,0.2689,1930.2545,0.108883,33.046,-1578.199567707,-1585.307989659,-1593.604286148,-1479.309796888
NC12COCC1NC2=O,2.8069,68.07,-0.2297,0.0232,0.2529,975.2685,0.137944,30.234,-1648.2753802641,-1658.392080362,-1667.874368861,-1531.834182715
NC(COC=N)CC#N,6.0837,76.27,-0.2599,0.0062,0.266,1874.1949,0.146642,34.833,-1702.77704695,-1712.323341367,-1722.39925338,-1582.589620671
CC1CC2OCC2O1,0.9358,66.48,-0.2483,0.0821,0.3305,810.3928,0.155168,27.225,-1706.5672013101,-1718.1754903011,-1728.251402314,-1585.6650422801
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CCc1concc1=O,2.4955,74.22,-0.2511,-0.0676,0.1835,1153.4636,0.124243,29.639,-1625.8777015271,-1635.0380779091,-1643.9279979121,-1516.8436202141
O=CC1=CCC2CC12,3.4233,72.74,-0.2463,-0.0546,0.1916,922.9412,0.131558,25.961,-1646.659544589,-1656.648232851,-1665.538780363,-1539.332915265
Cc1c(oc(n1)C#N)C,5.645,78.91,-0.2503,-0.0565,0.1938,1263.6007,0.112076,30.185,-1601.852891953,-1609.770173006,-1618.067097004,-1499.87828689
CCC12CC3C1C2N3C,0.9049,85.91,-0.2004,0.0869,0.2874,1191.1695,0.194085,34.129,-2061.7674157421,-2075.8468351751,-2088.294731208,-1913.2510956581
CCOC(=NC)NC=O,2.721,78.53,-0.2449,-0.0097,0.2352,1471.515,0.156892,35.803,-1782.4757100221,-1792.714774375,-1803.383054884,-1655.801095701
CC1C(NCC1=O)C=O,1.4101,73.08,-0.2308,-0.0378,0.193,1210.6909,0.146745,32.204,-1768.91022046,-1779.315574698,-1789.391486711,-1647.235597851
OC1CC2(OC12)C1CC1,2.3236,75.54,-0.2429,0.0777,0.3207,1269.1254,0.158783,32.05,-1827.947522198,-1839.654330102,-1850.32323812,-1699.268644131
CNc1c(nc([nH]1)N)O,2.1611,73.01,-0.1725,0.0525,0.225,1263.6092,0.137274,34.119,-1608.055818418,-1617.300281006,-1626.783197014,-1492.49250596
CN1CC1CCO,0.8187,64.67,-0.2226,0.0765,0.2991,989.5541,0.159134,29.392,-1599.835450518,-1610.661235786,-1620.738402817,-1482.340665358
CC1CCC2CC1(O)C2,1.3141,84.26,-0.2524,0.0724,0.3248,1104.079,0.207747,34.876,-2169.8928640231,-2185.0603840621,-2198.1012761,-2014.0742217061
CC1(C#N)C2CC1N2,3.7228,69.2,-0.256,0.0198,0.2758,834.9118,0.13168,27.174,-1553.129328139,-1562.9121934491,-1571.802113452,-1445.482669225
CC1=C(F)N=COC1=N,1.4537,69.03,-0.2349,-0.0556,0.1794,1040.635,0.100804,28.111,-1461.0574426051,-1468.708659842,-1476.412587835,-1364.741713704
CCC12OCC1C2C,1.4681,75.08,-0.2277,0.0765,0.3042,989.4707,0.176264,31.805,-1868.266230466,-1880.705341373,-1891.967245396,-1735.362334302
N#CC1C2CC1N1CC21,3.5484,76.54,-0.2497,0.027,0.2767,1024.1765,0.139069,27.268,-1710.5951815811,-1721.534545978,-1731.017461986,-1593.732925493
C#CC#CCC1CC1,1.2528,86.75,-0.24,-0.0092,0.2308,1549.0017,0.128913,30.668,-1648.025004173,-1656.9720274951,-1665.862575007,-1542.4917955711
CC1CC2(CC2)OC1=O,4.0663,76.09,-0.2607,0.0143,0.275,1203.5109,0.159247,32.075,-1888.6125822821,-1900.2654244121,-1910.93433243,-1759.7981622711
Cc1c(cc([nH]1)N)N,1.2195,73.17,-0.1645,0.0573,0.2218,1020.8803,0.143051,32.366,-1622.30529279,-1631.7612259111,-1641.244769428,-1509.287156836
Cc1c(c(c([nH]1)N)O)N,2.1454,76.92,-0.1707,0.0506,0.2213,1226.8611,0.147999,36.437,-1718.5670559171,-1728.2808952371,-1738.356179741,-1596.723005878
CN1C2C3C(=O)C1C23C,3.0696,76.58,-0.2102,0.0054,0.2155,1034.9968,0.146776,31.322,-1771.348092925,-1782.239766638,-1792.315678651,-1648.78617259
CC1(CC1)C(=O)C(=O)N,0.9908,74.12,-0.2364,-0.0619,0.1745,1215.8496,0.146398,34.663,-1776.9322955161,-1787.0659383571,-1797.1418503701,-1655.8073707911
CC1C2C3C1C=CC23C,0.3556,87.1,-0.2148,0.0206,0.2355,1098.6286,0.183296,32.675,-2077.895024551,-2091.5872709311,-2103.442170959,-1935.4147135381
C1C(CO1)C#CCO,2.076,70.74,-0.2493,0.0251,0.2744,1536.3691,0.129322,29.261,-1543.997817171,-1552.7314874331,-1561.622034945,-1439.302333084
CC(CO)C1OC1(C)C,1.1126,82.3,-0.2529,0.0674,0.3203,1541.4573,0.202098,40.506,-2106.2552938061,-2119.693399041,-2132.734291079,-1952.8707589
C1CC1C1C2CCCC12,0.2344,89.38,-0.2399,0.0829,0.3228,1283.0085,0.208458,33.087,-2207.119835448,-2222.2842179421,-2235.32510998,-2052.4871851411
CCC1(C)C2CCC12,0.1563,81.64,-0.2454,0.0881,0.3334,1012.197,0.200534,33.153,-2051.9632151261,-2066.1951192461,-2078.643642788,-1905.6990248431
c1nnnn1C(=O)N,3.8447,52.63,-0.298,-0.0585,0.2395,818.0904,0.073674,23.02,-1090.587424167,-1096.271400689,-1102.196968176,-1015.197865398
NC1(C#N)C2CC1N2,2.8719,66.03,-0.2536,0.0173,0.271,810.3537,0.120792,26.676,-1434.262180796,-1443.263797401,-1451.561348908,-1332.851078815
CC1=CNCC=CC1=O,5.4635,83.93,-0.2076,-0.0454,0.1622,1148.0858,0.149142,31.95,-1820.7713292741,-1831.4634551251,-1841.539367138,-1698.5771292131
COC1C2CC(=NO)C12,1.292,76.75,-0.2258,0.0156,0.2414,1215.4323,0.146098,32.71,-1694.8202328301,-1705.2770428061,-1715.352954819,-1572.928492107
CC1C2C3CC2C13CO,1.3935,83.23,-0.2623,0.0703,0.3326,1109.8969,0.182151,33.481,-1989.6371387191,-2002.8882462721,-2014.7431463,-1847.7510787291
CC1OC(=O)C1C1CN1,3.4817,70.96,-0.2552,0.0011,0.2563,1104.5243,0.147959,31.167,-1750.6522185961,-1761.3223816321,-1771.398293645,-1628.579127772
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CCN1C2CC1C21CO1,1.4409,80.25,-0.2243,0.078,0.3023,1182.113,0.170113,32.382,-1859.52879515,-1872.0839952221,-1883.345271736,-1723.989988695
O=C1OC=NC2CC12,2.6066,58.83,-0.2659,-0.0232,0.2427,745.4708,0.097415,22.911,-1369.2936639901,-1377.087953279,-1384.199512776,-1280.967379677
CC1CCC(CCO)C1,1.4278,89.42,-0.2608,0.0795,0.3403,1881.8005,0.229569,38.347,-2301.342194325,-2317.0556471941,-2331.282531242,-2134.5553221971
C#CC1C=CC2CCN12,1.2861,82.38,-0.2173,0.011,0.2283,1067.5579,0.148543,30.325,-1815.9445300461,-1827.1242303901,-1837.200142403,-1693.4698334621
ON=C1CC2CC2(O)C1,1.2196,74.91,-0.2427,0.0062,0.2488,1234.2757,0.147158,32.719,-1723.4685287161,-1734.2579184621,-1744.333830475,-1600.8250322111
CN1CC(C1)C(O)C=O,2.2226,77.41,-0.2194,-0.0404,0.179,1544.2357,0.168963,34.518,-1860.675254093,-1872.457363077,-1883.7192671,-1726.162424853
CC1(C#N)C2CC=CC12,4.5073,82.17,-0.2466,-0.0074,0.2392,1110.8512,0.148707,31.035,-1863.888100173,-1874.8739002361,-1884.949812249,-1741.474899471
CC1C(O)C11CCC1,1.3391,75.45,-0.2403,0.0677,0.308,998.282,0.176354,32.324,-1871.1132387991,-1883.477048626,-1894.739580158,-1738.28778126
CCOC1C2CCOC12,2.3477,78.48,-0.2246,0.0734,0.298,1287.2771,0.182819,32.968,-1971.3232885541,-1984.406851204,-1996.261123723,-1829.9379807461
CC(O)C12CC1C(=O)N2,4.4205,72.71,-0.2455,0.0083,0.2538,1231.2432,0.146688,33.212,-1745.6195964161,-1756.1278621301,-1766.203774143,-1623.4649294221
COC12CC1(O)CC2=O,3.5987,70.83,-0.2318,-0.0109,0.2209,1113.9128,0.133025,33.081,-1664.7813770001,-1674.176441748,-1683.659357756,-1549.7376419941
CCOC12CC1C1CC21,0.8013,82.85,-0.2079,0.0871,0.295,1363.0795,0.181305,33.94,-1987.263899681,-2000.437196118,-2012.292096146,-1845.83027368
C1OC23CC4CC2C4C13,1.6585,78.0,-0.237,0.0799,0.3169,905.7274,0.162538,26.902,-1857.6412480781,-1870.724810728,-1881.393091237,-1727.1783619241
C1C2CC3=COC=C3N12,1.9609,74.1,-0.2137,0.0177,0.2315,971.9021,0.127757,25.82,-1672.0629914361,-1682.3591591081,-1691.249079111,-1561.6647055571
COCC([NH3+])C([O-])=O,4.6708,61.41,-0.2533,0.0192,0.2725,1207.2886,0.141806,31.067,-1562.0870191141,-1571.5994280451,-1581.082971562,-1449.2602734051
C#CC(=O)c1ncco1,2.8364,72.43,-0.2671,-0.0895,0.1776,1120.5408,0.07721,26.421,-1375.247469382,-1381.265908201,-1387.783844184,-1292.6697950181
c1c([nH]c(n1)CO)N,2.8094,64.83,-0.1965,0.0291,0.2257,1025.0722,0.120988,28.327,-1445.217860427,-1453.671034166,-1461.968585673,-1344.564161809
CCC1C2OCC12CO,2.9549,79.37,-0.2268,0.0698,0.2966,1392.399,0.181319,35.296,-1955.5954029781,-1968.220884058,-1980.075784086,-1814.601033277
NC(=O)CC(O)C1CN1,4.7101,72.7,-0.2349,0.0116,0.2465,1487.8092,0.159631,34.565,-1769.69460671,-1780.6659740661,-1791.334882084,-1641.5290310051
Cn1c2c(nn1)CCN2,5.1601,75.85,-0.2003,0.0172,0.2175,1076.9583,0.139231,28.545,-1634.005198095,-1644.271872844,-1653.754161343,-1517.529487551
CC#CC1CN=C(C)O1,1.7118,82.84,-0.2426,0.0255,0.2681,1569.0373,0.146356,33.228,-1803.1113434871,-1813.0077879261,-1823.08307243,-1683.610412054
O=C1OC2=C(OCO2)O1,4.0546,52.77,-0.2166,-0.0214,0.1952,965.935,0.066118,23.661,-1197.6837576881,-1203.435505182,-1209.3598176511,-1120.3344883121
CCC1CC2CC1(O)C2,1.2859,84.94,-0.2532,0.0762,0.3295,1229.2671,0.207073,35.213,-2163.8694051321,-2178.8285921831,-2191.869484221,-2008.5571625781
OCC12C3C4CN1C2C34,2.9168,73.79,-0.2307,0.0721,0.3028,994.6019,0.149731,28.327,-1762.5428866371,-1774.199493821,-1784.275405834,-1639.27941124
CCC1C2CC=CC1O2,1.7944,81.63,-0.232,0.0052,0.2372,1117.2978,0.18407,32.065,-2031.8722594731,-2045.4760270841,-2057.330927112,-1889.7000553791
O=CC1CC1C=O,3.2289,57.35,-0.2574,-0.0419,0.2155,844.5763,0.099929,24.096,-1313.760372508,-1320.953508175,-1328.065695181,-1228.98265159
O=CC1C2OC1C2C=O,3.5967,66.94,-0.2443,-0.0525,0.1919,1159.8888,0.110059,28.491,-1516.2845096951,-1524.6272418501,-1532.9241658481,-1414.176245215
COc1c(c(c[nH]1)O)O,2.0868,68.17,-0.178,0.0499,0.2279,1180.653,0.122969,33.912,-1575.9606155951,-1584.274482336,-1593.164402339,-1467.393400978
C1COCC1(C=O)C=O,2.8358,69.15,-0.2579,-0.0401,0.2178,1101.0389,0.134545,30.603,-1695.1358698571,-1704.761857917,-1714.244773925,-1580.606064722
CN1CC2CN2C1=O,4.6584,65.34,-0.2434,0.0339,0.2773,829.0466,0.132389,26.243,-1550.037591296,-1559.79284621,-1568.683393722,-1442.328808991
C#CC1CCOCCO1,0.8773,78.31,-0.2472,0.0392,0.2863,1252.126,0.159048,32.802,-1830.9332100201,-1842.389641833,-1853.058549851,-1702.414346748
CC1OC1(C[NH3+])C([O-])=O,6.0113,68.66,-0.2485,0.007,0.2555,1193.6,0.146863,33.764,-1709.1550484261,-1719.3633648381,-1729.439276851,-1587.211851965
CC1NC(=O)C(C)=C1N,5.5456,80.76,-0.2102,0.0035,0.2137,1192.7094,0.159401,35.629,-1857.67136851,-1868.551119552,-1879.22002757,-1729.121757297
OC1C2CC2C1(O)C#C,1.6537,74.29,-0.2524,0.0206,0.2731,1047.485,0.133971,33.595,-1691.4655697161,-1701.1436410231,-1710.626557031,-1575.9599880861
CC1C2C(O)C(C)CN12,2.1147,81.26,-0.2156,0.0556,0.2712,1126.1288,0.194952,35.347,-2037.6497348361,-2051.550941713,-2063.998837746,-1888.9181791651
CC(=O)C(O)C(=O)C#C,4.9283,69.87,-0.2639,-0.0781,0.1858,1183.1835,0.107532,34.12,-1552.9322903131,-1560.053262445,-1568.350186443,-1452.550930601
CCC(=O)C#CC1CO1,2.2321,82.78,-0.2615,-0.0562,0.2053,1959.9794,0.132835,33.315,-1713.7835548101,-1722.713635389,-1732.196551397,-1600.847622535
OC12C3C4C3C1C4C2=O,4.3599,67.37,-0.2232,-0.0114,0.2118,861.8335,0.112776,26.974,-1567.3317393361,-1576.5071759341,-1584.804099932,-1463.858642781
CCC12CC3C(C=C1)C23,0.4205,86.03,-0.2175,0.021,0.2385,1096.9966,0.183881,31.95,-2075.88134817,-2089.6815260981,-2101.535798617,-1933.5259114481
N#CCC1C2CCC1O2,3.6312,74.71,-0.2606,0.0306,0.2912,1188.8371,0.14973,29.183,-1797.4455647261,-1808.692408533,-1818.768320546,-1675.1377855361
Cc1c2c(co1)CCC2,1.0091,83.08,-0.2028,0.0232,0.2261,1166.2393,0.161478,30.415,-1944.0222544911,-1955.9599857071,-1966.628266216,-1815.116845675
CC12CC=CC1C(=N)O2,2.927,77.91,-0.2504,0.0066,0.257,1019.8808,0.148482,30.394,-1815.4400128101,-1826.6172031181,-1836.693115131,-1692.5963409341
CC1(C#N)C(O)C1C=O,3.8493,72.2,-0.2642,-0.0482,0.216,1216.5769,0.121652,33.47,-1626.6576952141,-1634.966541883,-1643.856461886,-1518.446905709
CC1OCC(=NO)C1O,1.5953,70.79,-0.2566,-0.0084,0.2482,1167.3875,0.146099,34.006,-1673.434098601,-1683.654337684,-1693.730249697,-1551.2938643141
CCC1C2CC=CC12O,1.4464,83.3,-0.224,0.014,0.238,1175.365,0.182434,34.644,-2037.4828174421,-2050.5914804521,-2062.445752971,-1895.820150656
O=CC12NC3C1OC23,2.349,58.77,-0.2444,-0.0441,0.2003,778.0595,0.094582,23.371,-1272.798467515,-1280.4377620811,-1287.549321578,-1184.763974887
c1cn(cn1)CCO,3.7699,66.02,-0.2225,0.0307,0.2532,1141.0,0.132256,27.302,-1554.924631388,-1564.2958507941,-1573.186398306,-1448.269436694
C#CC1CN=C(N1)C#C,2.3392,81.01,-0.2336,-0.0287,0.2049,1227.2498,0.111983,31.267,-1576.2699775321,-1584.35982356,-1592.656747558,-1474.216306335
OC1CC=CC2(CC2)C1,1.184,85.62,-0.2247,0.0261,0.2508,1237.8815,0.183884,33.675,-2041.727915827,-2055.1440582471,-2066.998958275,-1899.5506916611
CC(C=O)N1C2CCC12,2.8493,79.48,-0.2457,-0.0218,0.2239,1240.1301,0.169407,33.277,-1900.832065039,-1912.9392236851,-1924.201127708,-1766.358768866
CC1=C(C(=O)NCC1)C,4.0278,83.73,-0.2355,-0.0228,0.2127,1210.3819,0.171511,34.378,-1967.766567542,-1979.650960493,-1990.912864516,-1833.2386780861
C1CCN(C1)C=O,4.2189,62.02,-0.236,0.0297,0.2656,786.8302,0.139116,24.034,-1526.984165654,-1536.986659114,-1545.877834135,-1421.984339702
Cc1c(occ1C#N)C,4.4549,79.05,-0.2367,-0.0252,0.2115,1221.8377,0.12391,31.296,-1715.8970051221,-1724.5572568311,-1733.447176834,-1607.7483390081
O=CC12OC1C1OCC21,3.5294,66.27,-0.258,-0.0532,0.2048,1040.1929,0.11136,26.993,-1512.2132313031,-1521.0366353521,-1529.3335593501,-1409.213904043
COC(C)CC#CCO,1.9357,84.75,-0.2455,0.0386,0.2841,2037.934,0.178916,39.144,-1960.1479807731,-1971.5874698431,-1983.441742362,-1821.8293094481
Cc1c(c(on1)NC)N,4.533,77.48,-0.1982,0.0258,0.224,1295.4821,0.147038,34.836,-1697.399922329,-1707.2122805621,-1717.288192575,-1575.835113795
COCCC(C=O)C#C,1.3948,80.08,-0.2551,-0.0348,0.2203,1742.4939,0.154778,36.651,-1836.0122678661,-1846.11265273,-1856.781560748,-1710.040463625
OC1COC23CC12OC3,0.8292,66.41,-0.2319,0.0441,0.276,927.7869,0.136073,29.277,-1637.1760010721,-1647.663558989,-1657.145847488,-1520.5967515431
CC(C=O)C1(C)CC1O,3.9832,78.95,-0.2372,-0.0124,0.2249,1256.7606,0.178902,38.166,-1985.2201028681,-1997.312828807,-2009.167728835,-1844.568353081
CCCc1cc([nH]c1)O,0.9903,82.74,-0.1786,0.0651,0.2437,1687.9746,0.170862,35.671,-1952.788555221,-1964.4978731611,-1975.759149675,-1818.524847054
C#Cc1c(c(c[nH]1)O)N,1.9874,80.71,-0.1886,-0.0037,0.1849,1179.8947,0.112653,33.032,-1562.213148423,-1569.9647671001,-1578.261691098,-1460.207795419
c1c(c([nH]n1)C2CC2)N,3.0948,78.79,-0.1899,0.0297,0.2196,1183.2511,0.15031,31.639,-1754.234039968,-1764.964443868,-1775.040355881,-1632.059920195
CC1(CO1)C(O)C1CN1,2.5822,74.41,-0.2411,0.0717,0.3128,1206.457,0.170362,34.393,-1842.9010616681,-1854.991277571,-1866.253181594,-1707.748173248
C1CC(O1)C1=CN=CN1,4.4557,75.16,-0.2184,0.0214,0.2398,1238.7525,0.1387,27.942,-1697.3729394421,-1707.691697438,-1717.174613446,-1581.910028424
N=CNC(=O)C1CN1,1.2556,68.1,-0.2628,-0.0289,0.2339,1186.8551,0.120439,27.438,-1434.233942891,-1442.702804355,-1451.000355862,-1333.731473942
CCCC1CC1C(C)C,0.1029,97.28,-0.2614,0.0873,0.3486,1910.952,0.2506,42.086,-2469.61814531,-2486.4849597211,-2501.897835779,-2290.2792106551
CCC(C)C1(O)CC1C,1.2589,89.05,-0.2482,0.0744,0.3226,1457.8653,0.226145,42.075,-2287.562724194,-2302.7321267601,-2316.959010808,-2120.6923933691
CC12CC3C1C(O2)C3=O,3.6756,72.09,-0.2292,-0.0283,0.201,995.2931,0.135546,29.003,-1717.7600793431,-1728.2539123501,-1737.736828358,-1601.4431285761
C1OC2C3C4C=CC12C34,1.6126,75.21,-0.221,0.0045,0.2255,865.3956,0.138288,26.142,-1745.602653673,-1756.9135033981,-1766.396419406,-1628.529554561
N=C1OC(=O)C2NC12,3.4298,56.64,-0.2734,-0.0348,0.2386,767.6077,0.085552,22.702,-1247.824236824,-1254.72934586,-1261.247281843,-1165.897916802
CCCCC1C(C)C1C,0.046,97.1,-0.2554,0.0804,0.3358,1977.7068,0.250585,42.172,-2468.368774891,-2485.0674168901,-2500.479665439,-2289.4621939371
CCCNC(=O)C(C)C,3.2927,87.94,-0.2379,0.0385,0.2765,1921.5429,0.215571,40.847,-2209.805573968,-2223.840440262,-2237.4737007961,-2051.203301727
CCC1OC1C(=O)NC,2.5869,76.91,-0.2457,0.0198,0.2655,1430.1202,0.169419,35.784,-1887.560249689,-1898.928830242,-1910.190734265,-1753.683714575
CC1=CCC2CC=CC12,0.1582,88.9,-0.2239,0.0233,0.2472,1141.3439,0.184808,31.593,-2112.2643199901,-2125.8963255061,-2137.750598025,-1970.558982592
C1C2C3C2N2C1C32,1.8073,58.21,-0.2228,0.0788,0.3016,493.7569,0.116555,19.09,-1388.8186065251,-1398.4496146571,-1406.154797668,-1295.282114985
CCC(C)C1(C)COC1,1.9833,87.93,-0.2419,0.0679,0.3098,1439.9416,0.227207,39.727,-2282.153596614,-2297.6166733921,-2311.84355744,-2115.3629594321
N=C1CC=C(CO1)C#N,1.9743,76.2,-0.2734,-0.0597,0.2137,1251.0827,0.113811,28.684,-1584.386806447,-1592.7226360031,-1601.019560001,-1482.296739728
N=C1CCO1,2.5732,40.19,-0.263,0.0277,0.2907,352.0378,0.080558,15.51,-948.193709396,-954.278664169,-959.613118178,-885.663065055
CC1=CC(=N)C(F)=CN1,6.0157,78.91,-0.1926,-0.0062,0.1864,1190.0156,0.125008,30.854,-1634.319580104,-1643.4303832751,-1652.3203032781,-1525.050810425
COC1(CC1)C(F)(F)F,2.0333,57.85,-0.2716,0.0879,0.3594,1038.1602,0.11898,32.244,-1514.366842191,-1523.017681265,-1531.907601268,-1406.0117256161
CC1N2C3C2C1(O)C3O,1.1299,70.65,-0.2372,0.0553,0.2925,982.8807,0.147137,31.961,-1704.943208018,-1715.9070452661,-1725.982957279,-1581.874260411
COCC1(C)C(C)C1O,1.6484,83.46,-0.2423,0.0733,0.3156,1406.779,0.202485,40.163,-2095.6202712741,-2109.0376687121,-2122.07856075,-1942.142237527
c1cncn2c1ccn2,2.201,77.84,-0.2238,-0.0414,0.1824,927.3084,0.106212,23.335,-1542.284717601,-1551.102474069,-1558.806402062,-1444.643689692
Cc1nccc(=O)o1,2.6193,63.47,-0.2595,-0.0644,0.1951,857.3515,0.095999,24.647,-1395.335914999,-1402.626314561,-1409.737246549,-1307.643414776
CC1CCC(=O)C(N)=N1,0.9914,79.83,-0.2276,-0.0559,0.1717,1224.4359,0.160151,33.774,-1846.386874163,-1857.7887126931,-1868.457620711,-1717.3051353181
CCOC(=O)C1CC1C,1.6232,81.73,-0.2628,0.0162,0.279,1619.2852,0.180997,36.158,-2010.095187137,-2022.432014077,-2034.286286596,-1869.747779215
CCC(O)C1=NON=C1,2.8765,70.04,-0.2821,-0.0507,0.2314,1354.4119,0.134967,31.421,-1614.1734036591,-1623.7473084721,-1633.23022448,-1499.0688002801
CC1NC(=O)C(C)C1O,4.3849,75.08,-0.2368,0.0349,0.2717,1140.9968,0.170925,35.499,-1907.149825651,-1918.968957666,-1930.230861689,-1772.030822717
CC12OC3C1C1(CO1)C23,1.3569,72.24,-0.2319,0.0852,0.3171,1017.0812,0.134288,29.42,-1663.2075844281,-1673.687612237,-1683.170528245,-1546.8793384991
C1CC23CCCC12O3,2.012,70.58,-0.2398,0.0888,0.3286,797.3973,0.155814,26.576,-1745.4928395981,-1757.4286882871,-1767.5046003,-1624.2806911221
CC12NC3C1OC23C#N,3.2319,70.62,-0.2601,-0.0191,0.241,968.4238,0.111832,28.673,-1500.350173658,-1508.966499737,-1517.263423735,-1397.257975066
N#CC1CC1CC1CC1,4.2743,83.72,-0.2787,0.0319,0.3106,1504.9378,0.171234,33.467,-1972.669922868,-1984.7720614421,-1996.033965465,-1838.590074838
CCC1(C)COC(N)=N1,1.4311,80.14,-0.2204,0.0603,0.2807,1268.7309,0.182736,36.333,-1963.6381858311,-1976.2429591141,-1988.097859142,-1822.397832602
OC1C2OCC11CCC21,1.7994,74.37,-0.2443,0.0766,0.3209,955.1132,0.161659,29.419,-1818.7601629291,-1831.312225456,-1841.980505965,-1688.557065501
CN1C(=O)CN=C1C#N,1.5348,70.22,-0.2694,-0.0761,0.1933,1107.7759,0.101297,28.664,-1488.429385185,-1495.728569873,-1503.432497866,-1392.521537134
CC1=CC(O)CC1,2.0953,66.41,-0.2397,0.0186,0.2583,810.2611,0.148823,27.253,-1625.25458509,-1635.7722634391,-1645.256434465,-1513.868600045
CC(=NO)C1CC(O)C1,2.3204,78.25,-0.2407,-0.0007,0.2399,1269.2765,0.169334,35.719,-1844.17364992,-1855.906813202,-1867.168089716,-1709.844053308
C(COCC(=O)N)O,4.382,62.69,-0.2345,0.0046,0.2391,1075.7801,0.141637,31.354,-1559.6980923511,-1569.246269295,-1578.729812812,-1446.995593424
c1nc(=O)c(c(o1)N)N,5.5127,68.77,-0.2098,-0.0327,0.1771,1025.4644,0.102971,29.332,-1434.057612862,-1441.616586276,-1449.320514269,-1337.204108748
OCC(O)C(=O)C=O,1.8653,56.0,-0.2655,-0.1168,0.1487,1011.9275,0.1042,29.506,-1361.9568287621,-1369.020697575,-1376.724625568,-1268.940542183
CC(=O)C1CCCCO1,2.7251,79.23,-0.2398,-0.0102,0.2296,1322.3833,0.182459,33.965,-2009.956507648,-2022.923981133,-2034.778881161,-1869.0048085591
N=C1NC(=NO1)C#N,1.8013,57.47,-0.2568,-0.08,0.1768,905.9751,0.06132,23.081,-1060.883658143,-1065.728655132,-1071.061226614,-992.313867186
CC12OC(=O)C1C1NC21,5.7175,67.87,-0.2441,0.013,0.257,944.9032,0.124231,28.629,-1604.4808996451,-1614.1489308081,-1623.038850811,-1494.4497065311
C1C(=NCC=O)OCO1,3.533,69.07,-0.246,-0.0213,0.2248,1609.5101,0.122876,29.548,-1579.5825975431,-1588.330073003,-1597.219993006,-1471.836164698
OCC1C(O)C=CC1O,3.5881,71.86,-0.2471,-0.0085,0.2386,1120.9943,0.159801,34.036,-1806.6391990851,-1817.915535815,-1828.584443833,-1678.1410436101
OC1CC=C2COC2C1,2.7739,77.79,-0.2385,0.0133,0.2518,1194.3537,0.160649,30.955,-1849.254590293,-1861.222441941,-1871.89072245,-1719.9067876321
COCC1(C)COC1=N,1.8382,76.24,-0.2514,0.0253,0.2767,1201.8478,0.169568,34.999,-1867.3783052311,-1879.0493451221,-1890.311249145,-1732.7249139751
COCc1c(nn[nH]1)O,4.0921,68.56,-0.2226,0.0022,0.2248,1365.5827,0.124603,30.57,-1517.2151055421,-1525.951913349,-1534.841833352,-1408.582629989
O=CC1=CON=NC1=O,1.0154,60.58,-0.2695,-0.0796,0.1899,1578.4362,0.058832,31.232,-1256.5610446311,-1259.477078954,-1265.402018932,-1186.253053744
Cc1cc(cnc1)C=O,4.2514,81.75,-0.2525,-0.0704,0.182,1272.5923,0.125134,29.008,-1725.0090633111,-1734.1581445311,-1743.048064534,-1616.5642129491
CC1CC2=NNC=C2N1,2.1126,78.26,-0.1857,0.0278,0.2134,1095.995,0.151399,29.899,-1763.804179727,-1775.067338768,-1785.143250781,-1640.571452271
NC(=[NH2+])C1=CC(=O)N[CH-]1,9.819,88.77,-0.1341,-0.0456,0.0886,1293.9095,0.125094,33.331,-1594.513546689,-1603.3915440211,-1612.281464024,-1484.9598879241
N#CC12CCOCC1O2,3.4131,69.3,-0.278,-0.0031,0.2749,1080.349,0.125375,28.474,-1620.9197529181,-1630.43153434,-1639.320826834,-1511.270085276
OCC1C(O)C1(O)C#C,3.347,72.19,-0.2433,0.01,0.2533,1239.4842,0.133043,35.752,-1641.1795084921,-1650.305999388,-1659.7889153961,-1526.157108792
CC(C(O)C=O)C1CO1,3.8677,72.9,-0.2637,-0.0411,0.2226,1365.3151,0.155842,35.016,-1797.5509862381,-1808.2638198861,-1818.9321003951,-1670.137166315
CCC1CC(C)C1(C)O,1.2806,89.03,-0.2465,0.0724,0.3189,1435.5607,0.226709,41.259,-2293.0810383401,-2308.4995619791,-2322.726446027,-2125.7865114311
CC#CCNC(=O)N,3.57,70.63,-0.2424,0.0421,0.2845,1469.5169,0.129597,32.344,-1549.3159559461,-1557.536323846,-1566.426871358,-1445.135029239
CC12CCN1C1CC21O,2.4227,78.03,-0.209,0.0711,0.2801,1008.9233,0.170497,33.325,-1882.233325788,-1894.8575518501,-1906.119455873,-1746.032497338
CCc1c(cccn1)N,2.8597,86.87,-0.2075,-0.0096,0.1979,1196.3251,0.161523,32.801,-1908.705420462,-1920.2465659901,-1930.915474008,-1779.830759587
CC1NC2COC12C=O,2.0066,73.02,-0.2357,-0.0428,0.1929,1052.0121,0.146563,31.489,-1725.681752959,-1736.363838666,-1746.439750679,-1603.380876368
c1ccc(cc1)CO,1.5825,74.11,-0.2346,0.0039,0.2384,997.6939,0.13266,26.809,-1676.0985018151,-1685.825518824,-1694.715438827,-1569.442052103
CC1=CCOCC(=O)C1,3.0014,78.16,-0.225,-0.0222,0.2028,1191.3355,0.15899,32.517,-1870.8590976541,-1882.285409035,-1892.954317053,-1742.491464051
C1CC2COCCC1O2,0.8212,76.97,-0.2377,0.0784,0.3162,1000.9253,0.186848,29.894,-1995.6436548671,-2009.751939714,-2021.606839742,-1852.4875166611
CCCC12CC1CC2O,1.2985,86.45,-0.2437,0.0751,0.3187,1463.6146,0.205088,36.981,-2149.9801209261,-2164.2835610721,-2177.32445311,-1995.8626555081
C(C#CCO)C#CC#N,5.2045,84.58,-0.2682,-0.0434,0.2249,2269.8069,0.098748,32.592,-1514.6573788581,-1520.9117610611,-1528.615689054,-1421.951709234
C1C2C3CC4C1N4C23,1.6528,68.78,-0.2304,0.0898,0.3202,664.6067,0.146979,22.738,-1695.352987971,-1707.1940828011,-1716.677626318,-1579.9835757941
c1cn(cc1N)CC#N,2.2604,77.48,-0.1895,0.0123,0.2018,1327.8077,0.125697,31.297,-1648.210746837,-1657.074311462,-1665.964231465,-1539.715695755
c1c(c(nc(n1)O)N)F,1.9949,64.62,-0.2275,-0.0232,0.2043,1072.4798,0.090775,28.037,-1367.429334751,-1374.405352304,-1381.516284292,-1277.025368139
OC1COC2CC12O,1.9921,59.55,-0.2309,0.0588,0.2896,815.1089,0.130182,28.698,-1516.443896981,-1526.003996596,-1534.894544108,-1408.808533229
CC(NCCC#N)C#N,1.9798,78.15,-0.2636,0.0139,0.2776,1915.6657,0.146867,34.76,-1764.828901924,-1774.4931680331,-1784.569080046,-1644.401139698
COC1(CC1(C)N)C#N,4.4282,77.7,-0.2508,0.0288,0.2796,1186.6784,0.156972,36.93,-1804.2640775201,-1814.8168963731,-1825.485176882,-1676.0194356811
C1CC2C1C1C3OC1C23,2.1873,76.97,-0.226,0.0769,0.3028,962.2572,0.162022,27.003,-1867.1323217031,-1880.0288866711,-1890.697794689,-1737.1005342321
CC1(OCC=CCO1)C,1.9432,80.2,-0.2421,0.0214,0.2635,1105.2627,0.181638,35.041,-1988.3005445491,-2001.375949582,-2013.23084961,-1846.0172713621
COC1CCC(=N)O1,2.8113,65.9,-0.262,0.0291,0.291,968.0343,0.142996,28.213,-1614.9031966261,-1625.149791087,-1634.633334604,-1501.2795144871
CN1C=NC(=N1)C1CO1,4.057,72.79,-0.2513,0.0032,0.2545,1292.9969,0.12573,28.269,-1578.279888859,-1587.477288272,-1596.366580766,-1469.156701268
C#CC1CN1,1.2763,45.22,-0.2422,0.0322,0.2744,408.3613,0.079399,17.704,-959.618765759,-965.365493181,-970.69994719,-897.546202988
CC1COC2CCCC12,1.5515,83.99,-0.2381,0.0749,0.313,1177.4218,0.209014,32.863,-2182.6143539801,-2197.882275459,-2210.923167497,-2027.216770202
C1Cn2c1n[nH]c2=O,3.8031,59.84,-0.2183,0.0201,0.2384,789.9429,0.098061,23.35,-1304.521557501,-1311.990797128,-1319.102356625,-1216.6684149741
O=C1CCC1NCC#C,3.1429,79.53,-0.2254,-0.0255,0.1999,1536.0733,0.145452,33.781,-1771.897790809,-1782.032061159,-1792.107973172,-1651.03265481
CCC1CN=COC1C,2.4031,82.06,-0.2412,0.0334,0.2746,1288.2826,0.195135,34.998,-2067.587561717,-2081.3005158941,-2093.748411927,-1919.340442994
CCOC1CC1C1CC1,0.9977,88.22,-0.2399,0.0884,0.3284,1685.5541,0.204437,36.774,-2141.526947187,-2155.704258024,-2168.745150062,-1988.075896327
CC1(O)C2C3NC3(C)C12,1.7069,78.72,-0.2445,0.0713,0.3159,1118.3752,0.169897,34.695,-1890.3526647391,-1902.650586121,-1913.912490144,-1754.518929054
CC1CC11C(O)CC1=O,3.2361,78.08,-0.2341,-0.0176,0.2166,1155.4187,0.157146,34.43,-1859.6411192611,-1870.7292032911,-1881.398111309,-1731.574689978
Cc1c[nH]cc1N(C)C,1.6482,86.9,-0.1765,0.0549,0.2314,1252.1583,0.182665,36.319,-2005.766630055,-2018.3557156131,-2030.210615641,-1864.218169907
CC1(O)C2COC=NC12,1.004,72.24,-0.2281,0.0188,0.2469,1026.0238,0.148013,31.725,-1745.6578744651,-1756.450401756,-1766.52568626,-1622.9541370961
CC12CC(=O)CC1N2,1.789,67.91,-0.2473,-0.0247,0.2226,906.6333,0.142511,28.193,-1661.0307557071,-1671.569141853,-1681.05268537,-1546.9860150291
CC1=C2NCC2CC1=O,4.4959,82.23,-0.215,-0.0169,0.1982,1133.8833,0.148881,30.631,-1808.261937359,-1819.135413311,-1829.211325324,-1686.240302273
c1c(nc([nH]1)C=O)C=O,8.0482,73.68,-0.2564,-0.0777,0.1787,1272.6399,0.089479,26.767,-1421.4446819621,-1428.246252013,-1435.356556492,-1331.939935747
CC1(C)OCCC2OC12,2.2402,77.72,-0.2514,0.08,0.3314,1074.5331,0.182297,34.115,-1984.695505344,-1997.9378277711,-2009.792727799,-1842.311830717
COC1C2C3CC2C13C,0.8229,83.91,-0.2438,0.0968,0.3406,1188.757,0.181717,33.078,-1988.847732397,-2002.0994674591,-2013.954367487,-1847.0576812841
C#CCC#CC1CO1,1.487,73.04,-0.2532,0.0158,0.2691,1525.1894,0.104552,29.006,-1451.8349428321,-1458.9879179231,-1466.692473425,-1360.3529157581
c12c([nH]nc1O)[nH]nn2,5.1105,61.83,-0.2325,-0.0171,0.2154,944.7433,0.080537,25.498,-1213.544675172,-1219.969739823,-1226.487675806,-1129.038665651
Cc1ccc(cc1)C,0.0064,83.11,-0.2262,0.006,0.2322,1068.221,0.154593,29.393,-1867.100318744,-1877.9832073311,-1888.059746853,-1749.159374685
C1CNC(=O)C1=NO,3.723,63.21,-0.235,-0.0393,0.1957,897.6932,0.108397,26.545,-1360.468377414,-1368.359930598,-1376.0644861,-1266.1280468451
Cc1nc(on1)N2CC2,2.761,73.07,-0.2445,-0.0021,0.2423,1248.2359,0.124892,28.697,-1567.807391158,-1577.02424335,-1585.914163353,-1458.531091371
COC(C)C1COCO1,0.812,75.15,-0.251,0.0871,0.338,1371.0623,0.181553,34.571,-1929.1289558851,-1941.6866659931,-1953.541566021,-1788.1973370841
CC1=CC2(C)OC2(C)C1,1.883,84.87,-0.229,0.0131,0.2421,1227.2289,0.180224,36.201,-2048.81060991,-2061.5603377721,-2073.4152378,-1907.1592382861
CC1(C)CC2(CC2O)O1,1.1734,79.65,-0.2214,0.0725,0.2939,1298.1817,0.179434,37.058,-1970.3713574011,-1982.9729931391,-1994.827893167,-1829.0149150071
c1c[nH]c2c1C(=O)CN2,5.8828,74.86,-0.1952,-0.0055,0.1897,1022.3442,0.116251,27.211,-1598.8182584291,-1607.840582831,-1616.137506829,-1495.239740362
O=C1CCC1N1CC1,1.553,68.91,-0.2161,-0.0255,0.1906,917.3361,0.141848,28.009,-1632.1232986041,-1642.5004149371,-1651.983958454,-1518.5849576891
CC1(NC11COC1)C#N,2.3859,73.6,-0.2628,0.0058,0.2686,1138.7893,0.135079,31.64,-1666.498241624,-1676.134269828,-1685.617185836,-1551.071726128
COC12C3OC1C(O)C23,1.0234,67.94,-0.2282,0.0689,0.2971,1058.4607,0.134539,30.614,-1622.7131736401,-1632.743905005,-1642.2268210131,-1506.8624620601
CC1N=COC1C(C)=O,3.0327,72.32,-0.2459,-0.0262,0.2196,1111.815,0.146452,32.289,-1771.1654878061,-1781.476088185,-1791.551372689,-1649.864860561
CC1OCC2CC1(C)C2,1.2128,85.08,-0.2431,0.0827,0.3258,1094.5373,0.206936,34.607,-2165.302635688,-2180.419327498,-2193.460219536,-2009.574982176
O=CC1CCOC(=O)N1,6.1045,66.48,-0.2604,-0.0492,0.2112,1158.0697,0.125213,29.064,-1609.8511216671,-1619.069228877,-1627.95914888,-1500.630042672
CC12COC(C#N)C1O2,5.9089,69.35,-0.2792,0.0124,0.2916,1135.9078,0.123641,29.782,-1621.4004248121,-1630.540093397,-1639.4300134,-1512.223271447
CCC1C2C(=N)OC12C,2.979,81.45,-0.254,0.0226,0.2766,1234.3866,0.169747,34.487,-1918.42678989,-1930.4329195871,-1941.69482361,-1783.5763608081
O=C1CC2C3CC3C2N1,3.908,74.45,-0.2387,0.0371,0.2757,1005.3551,0.150775,28.37,-1812.4242045561,-1824.0626139791,-1834.138525992,-1689.2761908151
CC1(O)CN(C=O)C=C1,2.2739,78.02,-0.225,-0.0143,0.2107,1284.1185,0.146869,33.185,-1773.6962316031,-1784.12103862,-1794.196323124,-1651.734837381
C#CC12CC3C1CN23,1.7053,72.77,-0.2346,0.0206,0.2553,794.766,0.118887,25.61,-1491.590775527,-1500.9174417941,-1509.214993301,-1390.4369522361
N#CC1(CN=CN1)C#N,3.1615,67.65,-0.2738,-0.0342,0.2396,1005.0235,0.090437,27.923,-1402.257966778,-1408.9246223941,-1416.035554382,-1312.646544033
N=CN1C(CC1=N)C=O,4.266,74.69,-0.2386,-0.0469,0.1917,1133.1547,0.123884,30.388,-1579.837993706,-1588.666417827,-1597.55633783,-1471.033580687
CCOC(C#C)C(C)C,0.72,89.1,-0.2601,0.0398,0.2999,1577.4721,0.201522,41.184,-2144.5000848291,-2157.7631150531,-2170.803379582,-1991.648305064
c1[nH]nc-2ncnc2n1,5.0591,69.76,-0.2635,-0.0896,0.1738,870.0839,0.083182,21.627,-1299.852263032,-1307.06987155,-1313.587180024,-1214.841108766
OC1CCC=CCC=C1,1.1346,85.41,-0.2348,0.0033,0.2381,1230.2449,0.183908,34.135,-2034.6025511321,-2047.707449088,-2059.562349116,-1893.3998484431
CCC#CC1(CCC1)C,0.0837,96.47,-0.2352,0.0597,0.2949,1833.379,0.20444,38.303,-2200.656492748,-2214.4980862701,-2227.538350799,-2048.6317698451
CC1(CC=CC1)C=O,2.6786,72.67,-0.2409,-0.0173,0.2235,930.2889,0.152954,29.743,-1779.916100811,-1790.830992357,-1800.90690437,-1661.1004092061
C1C2C3CC1OC23,1.4317,58.18,-0.2302,0.0964,0.3266,522.6969,0.128882,19.965,-1486.639729517,-1497.046338773,-1505.344517789,-1386.612284881
C1NC11C=CC2CC12,1.7326,73.82,-0.2226,0.0143,0.2369,827.8433,0.144452,26.274,-1681.349497127,-1692.448876319,-1701.932419836,-1566.798984195
CC(C)C1(C)CN1C=O,3.8625,83.69,-0.2454,0.0088,0.2542,1249.1055,0.191836,38.092,-2054.4067351721,-2067.4884152951,-2079.936311328,-1906.7287671121
CC1OC(=N)OCC1O,3.5176,69.8,-0.2515,0.0471,0.2986,1098.9307,0.14768,32.291,-1708.5815052001,-1719.128048963,-1729.203960976,-1586.391070193
C#CC1=NC2(CC2)CO1,1.211,82.2,-0.2294,-0.0303,0.1991,1236.1096,0.123699,30.189,-1654.114351509,-1663.323046084,-1672.212966087,-1545.230244847
OC1C2NC3C2NC13,2.2977,62.66,-0.2181,0.0629,0.281,707.195,0.134799,23.651,-1494.179250152,-1504.941029502,-1513.830949505,-1385.185956924
CC1CC2(C)C3CN3C12,1.6585,85.03,-0.2172,0.0731,0.2903,1100.4302,0.19454,34.199,-2060.908355921,-2075.1295923881,-2087.576860912,-1911.8548881331
O1C2C1C1C3C4C3N1C24,0.51,68.41,-0.2286,0.0617,0.2903,772.6739,0.127453,23.698,-1613.0219246441,-1623.8652801641,-1632.755200167,-1501.9697743871
C(CC(=O)N)CC(=O)N,4.3462,73.43,-0.2407,0.0301,0.2708,1966.3655,0.157659,37.36,-1811.417052611,-1821.4195460711,-1832.088454089,-1685.52054945
CC1CC2C3CC1C23O,1.3566,80.87,-0.2355,0.0744,0.31,1084.103,0.183874,32.876,-2026.7724938301,-2040.4001067831,-2052.255006811,-1884.16479849
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CCOCC(N)C#N,4.7534,69.94,-0.2613,0.0238,0.2851,1448.1299,0.152714,32.931,-1663.5658920671,-1673.545795203,-1683.622334725,-1544.81420638
CC(=O)CC1OC1CO,2.9224,72.81,-0.253,-0.019,0.234,1702.8129,0.155778,35.454,-1805.7380961611,-1816.20557379,-1826.874481808,-1679.264912229
C(C=O)OC(=O)CC#N,2.3412,63.45,-0.2744,-0.0442,0.2301,1427.0219,0.097773,30.582,-1476.8581192251,-1483.454493833,-1491.158421826,-1383.368063351
CC1NC(=N)C(=O)C1C,4.3089,78.02,-0.2337,-0.0558,0.1779,1149.4791,0.159867,33.769,-1842.924279501,-1854.200616231,-1864.869524249,-1714.09730931
O=C1CCN2CC2C1=O,3.7793,70.29,-0.2387,-0.078,0.1607,1008.8786,0.124775,28.573,-1623.388373324,-1632.817951067,-1641.707243561,-1514.18549209
NC(=[NH2+])CNCC([O-])=O,4.965,74.12,-0.1895,0.0191,0.2087,1413.0892,0.147449,36.259,-1661.102919242,-1670.896452205,-1680.971736709,-1539.503597713
CC1OCC11OCC1=O,1.8078,69.18,-0.2569,-0.0437,0.2132,1084.992,0.133736,30.815,-1670.6749415281,-1680.4214113161,-1689.9043273241,-1555.4718192361
COC1C2CCC1CC2,1.0046,84.18,-0.2441,0.0779,0.3221,1142.4014,0.208971,32.801,-2174.021873243,-2189.2628118351,-2202.303703873,-2018.5860114161
CNC1=CNC=NC1=N,5.6153,83.22,-0.1842,-0.0027,0.1815,1149.8999,0.13914,31.015,-1657.815399591,-1667.767064822,-1677.249353321,-1541.586927593
CC(C#N)C1CCN1C,4.4056,83.27,-0.2246,0.0417,0.2663,1250.4884,0.182118,35.417,-1988.451146709,-2001.0214069971,-2012.876307025,-1847.290487123
N=C1OC2CC3OC1C23,3.8889,68.9,-0.2589,0.0032,0.2621,893.8276,0.126994,25.597,-1612.593335997,-1622.8644033091,-1631.754323312,-1502.075823408
N=C1N=CNC=NC1=O,7.8601,69.04,-0.2488,-0.066,0.1828,936.9798,0.091607,26.315,-1360.08183187,-1367.119345305,-1374.230277293,-1269.822192328
C1c2c(nno2)N=CO1,4.0046,63.08,-0.238,-0.0554,0.1826,922.4622,0.078498,24.071,-1263.1197686991,-1269.558638548,-1276.076574531,-1179.361122397
CCCC(=NO)C#CC,1.0885,91.25,-0.2271,-0.0193,0.2077,1896.0791,0.167297,38.469,-1893.481424613,-1904.187355662,-1915.449259685,-1761.275318457
CC12C(CC1O)C2C=O,3.2618,77.62,-0.2359,-0.0201,0.2158,1224.6771,0.15742,34.052,-1848.138251782,-1859.3079119821,-1869.9768200001,-1719.774383233
CC1C(C)N(C)C1C#N,4.3692,84.06,-0.2364,0.019,0.2554,1264.1777,0.181196,36.48,-1991.276819736,-2003.68643772,-2015.541337748,-1850.008856111
CC#CC(C)(C=O)C=O,4.1115,79.57,-0.2473,-0.0424,0.2049,1415.6889,0.130336,36.003,-1732.5824694321,-1740.8084849131,-1750.2914009211,-1622.0285613211
CC1CC2C3CC(C1)C23,0.2664,87.71,-0.246,0.0816,0.3276,1144.0157,0.209071,32.446,-2210.3646844871,-2225.9526355561,-2238.992900085,-2054.541649607
O=CNC12CC1OC2,3.1093,62.38,-0.2351,0.0184,0.2534,932.2282,0.118736,26.495,-1455.969599633,-1464.762255741,-1473.059179739,-1355.470268229
CC1C=CCC2OCC12,1.8005,82.55,-0.2371,0.02,0.2571,1092.7626,0.184414,31.802,-2038.2728512731,-2051.8803839381,-2063.734656457,-1896.003383284
O=CC1OC11CCC=C1,3.1866,77.14,-0.2485,-0.0413,0.2073,1245.3032,0.134989,29.987,-1737.982184377,-1747.975265202,-1757.45818121,-1623.102856729
CN1CC1(C#C)C1CC1,0.7998,86.36,-0.2253,0.0359,0.2613,1215.7687,0.168845,35.806,-1927.173637841,-1939.0555207561,-1950.31679727,-1792.481341027
CCC12CC1C=CC2O,1.5796,82.72,-0.2309,0.0081,0.239,1145.9024,0.182745,34.607,-2037.410026398,-2050.5306120791,-2062.385512107,-1895.5791872001
CCC1=CC2OC2C1O,1.9904,76.46,-0.2441,-0.0065,0.2377,1194.8435,0.159219,32.497,-1854.114647498,-1865.6382227741,-1876.307130792,-1725.581351519
OC1C2NC1C21CCO1,2.6104,71.8,-0.2377,0.0703,0.308,1117.6554,0.148779,29.458,-1690.322875827,-1701.632470534,-1711.708382547,-1567.376919984
CC1CN1C(=O)C(C)=O,1.5989,75.01,-0.2358,-0.0634,0.1724,1282.3274,0.144591,34.358,-1762.5184137861,-1772.3364196,-1782.412331613,-1641.721048759
CC12OC1C1OC2C1=O,1.8351,64.4,-0.2652,-0.0225,0.2427,923.7455,0.11164,27.633,-1529.6002506751,-1538.460050246,-1546.756974244,-1426.3499198151
CC1(CCC1=NO)C=O,2.2188,77.26,-0.2438,-0.0337,0.2102,1207.9405,0.144557,34.436,-1725.4646348451,-1735.452695598,-1745.5286076111,-1604.2443287521
O=CC(C#N)N1CCC1,4.6756,73.33,-0.2529,-0.0486,0.2043,1214.0112,0.134917,31.171,-1680.044905916,-1689.544764667,-1699.027680675,-1565.2917075771
C1OC11CC2CN2C1,2.0196,66.7,-0.2337,0.0771,0.3108,840.4561,0.143778,26.064,-1624.3697974001,-1635.380697823,-1644.86424134,-1509.789791545
CC1C2NCC(=N)OC12,3.3437,77.2,-0.2252,0.03,0.2552,1091.9785,0.161105,31.528,-1806.3216795311,-1818.0799431731,-1828.748851191,-1677.047922932
C1C2CC3OC12CC=C3,1.4887,78.92,-0.242,0.0174,0.2595,903.7735,0.162437,28.258,-1905.991444037,-1918.799530236,-1929.468438254,-1775.751951087
C1CC23CCC2=CCC13,0.4838,88.75,-0.2187,0.0238,0.2425,1033.3694,0.18497,30.568,-2074.365913935,-2088.3901125761,-2100.245012604,-1931.8241070401
N#CC12NCC1N1CC21,3.0757,72.73,-0.248,-0.0057,0.2423,973.2012,0.126044,28.044,-1578.193292617,-1587.978667963,-1596.868587966,-1467.993927091
CC1=CC2(C)NC1C2=O,3.2093,78.86,-0.2309,0.0022,0.2331,1080.9994,0.146766,32.266,-1792.977073137,-1803.6390785561,-1813.714990569,-1670.7019244151
CCC1OC(C#N)C1=O,3.8993,70.99,-0.2807,-0.0603,0.2204,1256.6439,0.122206,31.42,-1628.9757134601,-1637.561919107,-1646.45183911,-1520.9789045241
CC1C2OC3C(C)C2C13,1.5296,81.86,-0.2346,0.0876,0.3222,1112.8115,0.183737,31.605,-2015.9379234361,-2029.7261786931,-2041.581078721,-1873.253044489
CCC1C2CC2C1C#N,4.1057,82.23,-0.2769,0.0286,0.3055,1174.2342,0.171533,33.128,-1972.9435167921,-1985.2194753591,-1996.481379382,-1837.9813911081
CC1NC(C#N)C11CO1,3.9116,73.09,-0.2617,0.009,0.2706,1147.812,0.135303,31.585,-1667.930217162,-1677.664764279,-1687.147680287,-1552.42589055
CC1=CCC2CC12C#N,4.191,82.67,-0.2421,0.0042,0.2463,1092.6954,0.148489,31.374,-1869.1183876881,-1880.0037863111,-1890.079070815,-1746.8689668351
O=CC12CC3(CC3)C1O2,4.0148,75.75,-0.2551,-0.041,0.2142,1216.9945,0.134076,30.332,-1704.0408500761,-1714.1104869991,-1723.593403007,-1588.4744000731
CC(C)N=C1OC2CC12,2.1454,82.43,-0.2448,0.0196,0.2644,1299.1119,0.169834,33.903,-1907.476130331,-1919.6259595891,-1930.887863612,-1772.503964503
CC#CC1C2C3CN1C23,1.7549,84.57,-0.2224,0.0357,0.2581,1318.8119,0.147781,30.373,-1786.0600414301,-1796.9385374541,-1807.014449467,-1664.8347152651
CC(C)C1C2CN2C1=O,3.8066,78.56,-0.2437,-0.0114,0.2322,1219.4089,0.170006,33.873,-1918.9482498691,-1931.0635661321,-1942.325470155,-1783.9158431771
CCC1C2CC1(O)C2C,1.1886,86.53,-0.2509,0.0805,0.3314,1311.82,0.204907,37.328,-2136.794274309,-2151.1309724321,-2164.171236961,-1982.3392090491
Cc1c([nH]c(=O)[nH]1)N,4.9204,64.81,-0.1762,0.0529,0.2291,950.1321,0.119893,29.861,-1466.299025282,-1474.4924102951,-1482.789961802,-1365.505392157
Cc1c([nH]nn1)OC=O,1.1095,65.53,-0.2613,-0.0317,0.2296,1201.2604,0.100303,28.516,-1411.248288221,-1418.457111613,-1426.161039606,-1315.720710624
CC1CC(CC1O)C#N,4.1993,79.51,-0.2822,0.0368,0.319,1322.1242,0.171816,34.268,-1948.495138643,-1960.5269962091,-1971.788900232,-1813.7488760551
NC1CC1([NH3+])CC([O-])=O,6.9547,72.36,-0.239,0.0324,0.2714,1365.8061,0.159894,34.818,-1773.213049673,-1784.3287440991,-1794.997652117,-1644.456987999
c1c([nH]c(=O)[nH]c1=O)N,5.8424,68.08,-0.2302,-0.0155,0.2147,1108.54,0.10383,29.214,-1470.891763653,-1478.562433669,-1486.2657341531,-1373.986176292
CC(C)C(C#C)N1CC1,1.2059,88.62,-0.2372,0.045,0.2822,1330.5973,0.191306,38.572,-2063.5859368241,-2076.6381240241,-2089.085392548,-1916.2844741641
COC(CO)C#CC#N,6.2257,80.54,-0.2757,-0.0493,0.2264,1669.4464,0.12209,33.76,-1600.7497311311,-1608.741058246,-1617.63035074,-1493.613864543
CCC12CC(C1)(O2)C#C,1.8246,84.18,-0.2367,0.0192,0.2559,1322.991,0.156802,34.28,-1855.6777724171,-1866.9691693631,-1877.637449872,-1727.4513283391
CC1C2C3C(O)C3C12C,1.5115,83.54,-0.2008,0.0676,0.2684,1131.2462,0.180844,35.783,-1983.820757798,-1996.6482967761,-2008.503196804,-1842.329400969
Cc1cc2cn[nH]c2[nH]1,4.0597,78.61,-0.1911,0.0289,0.2201,1135.1501,0.127236,29.301,-1649.207231129,-1658.547702594,-1667.437622597,-1539.4320616871
OCC1C2CC1(O)C2O,1.1145,71.15,-0.2535,0.0571,0.3106,1137.531,0.158705,34.263,-1769.8295211451,-1781.163588703,-1791.832496721,-1640.947330162
NC1=CC(=O)CC1C#N,4.0833,75.43,-0.2394,-0.0342,0.2052,1173.6137,0.113844,30.228,-1602.697519067,-1610.946124872,-1619.24304887,-1500.289932794
CCC(CO)CC#N,4.4008,71.99,-0.2676,0.0222,0.2898,1222.1309,0.164265,33.656,-1787.7681209281,-1798.671089803,-1809.34062533,-1662.386175147
CC1(CCO)CN=CO1,2.5648,74.83,-0.2464,0.0265,0.2729,1343.811,0.170396,34.432,-1884.6479804201,-1896.47652507,-1907.737801584,-1750.111305838
N=C1OCOC(=N)C=C1,2.4079,76.19,-0.2615,-0.0743,0.1872,1105.7817,0.11493,27.675,-1525.6325112681,-1534.363671494,-1542.660595492,-1422.48132683
OC1CC(OC1=O)C=O,1.4066,61.25,-0.2772,-0.0552,0.222,1150.1935,0.111317,29.48,-1537.5997354071,-1545.7573524071,-1554.0536488961,-1435.460722986
N=C1OC2CCC2=C1,3.8214,71.32,-0.2383,-0.0316,0.2067,854.939,0.120989,24.47,-1520.815124675,-1530.269175269,-1538.566099267,-1419.378922334
OC1C(O)C11CCOC1,2.1814,71.32,-0.2349,0.0497,0.2846,1169.1899,0.159408,32.705,-1792.7492873701,-1804.221406908,-1814.889687417,-1664.020836092
c1cnc([nH]1)OC2CC2,2.2113,74.71,-0.2004,0.0511,0.2515,1312.5502,0.137385,29.627,-1698.695100905,-1708.856354142,-1718.338642641,-1583.156888807
OC1(CC1)C1CC1C#N,3.8969,76.89,-0.2623,0.023,0.2853,1140.2966,0.147203,32.885,-1793.162815801,-1803.8028584051,-1813.878770418,-1671.1254929901
CC12CC1C1(CC1)OC2,1.5161,83.11,-0.2265,0.0903,0.3168,1146.1962,0.182833,33.261,-2028.8382534581,-2042.3296969581,-2054.184596986,-1886.4715215741
CC(=O)C#CCCCO,4.8459,84.6,-0.2523,-0.0439,0.2083,2477.2395,0.155529,37.055,-1854.5821417031,-1864.468545998,-1875.137454016,-1729.8848082411
OCC1CC1CO,2.6042,61.24,-0.2571,0.0737,0.3308,1006.2633,0.147351,29.163,-1541.1075107171,-1551.0171328451,-1560.501303871,-1430.4695164
C#Cc1cnc(cn1)N,2.6653,86.66,-0.2173,-0.0444,0.1729,1228.6563,0.102132,29.44,-1517.747860683,-1525.392175321,-1533.096103314,-1421.302864928
O=CC(CC#C)C#N,2.4274,64.33,-0.2772,-0.0596,0.2177,1054.9235,0.092475,28.754,-1389.742299773,-1395.995426958,-1403.106986455,-1303.953661856
O=C1CC23CC4C2CC134,2.7136,77.54,-0.2397,-0.031,0.2087,912.1956,0.136121,27.577,-1709.6915686211,-1720.593909987,-1730.076825995,-1593.2516260901
COC12CCC1(C)OC2,1.9343,78.39,-0.2369,0.0662,0.3031,1128.5259,0.180507,35.006,-1964.606432218,-1977.3517675171,-1989.206667545,-1823.195396541
CN1C(=N)OCOC1=O,2.8579,63.94,-0.2639,-0.0021,0.2619,1014.5681,0.114274,28.372,-1500.016966379,-1508.425586979,-1516.722510977,-1396.941083021
c1cc(oc1)N2CCC2,1.7198,80.96,-0.1758,0.0395,0.2153,1248.3895,0.149489,29.135,-1803.221785071,-1814.3625798571,-1824.437864361,-1681.061470496
c1c2c(no1)OCO2,3.5441,52.15,-0.2374,-0.0071,0.2303,718.7169,0.073792,20.563,-1145.955680782,-1152.1742949721,-1158.0998624591,-1070.948274994
C1CC(C1)CNCC#N,4.2238,84.89,-0.2462,0.023,0.2692,1981.9485,0.183183,34.314,-1983.946259598,-1996.5817808221,-2008.43668085,-1843.480252475
C1C2OC1C1=C2OC=N1,2.1157,66.05,-0.2237,-0.007,0.2166,888.3885,0.10378,23.452,-1465.3163461881,-1474.047506414,-1481.750806898,-1368.196778258
COC(=O)C(O)CC#C,3.0702,71.9,-0.257,-0.0067,0.2503,1497.9358,0.132267,35.459,-1681.8596619441,-1690.538111414,-1700.021027422,-1568.183896558
CN1N=CC=C1C1CO1,2.2704,76.08,-0.2349,0.0058,0.2406,1115.7253,0.137625,29.289,-1685.597105548,-1695.742043551,-1705.22433205,-1569.63218733
O=C1CCC(CO1)C#N,1.7271,69.71,-0.279,-0.0093,0.2697,1273.9211,0.125728,29.167,-1660.954827118,-1670.1472064591,-1679.036498953,-1551.9885167771
CC1CC(O)CC1C=O,3.4762,78.26,-0.2366,-0.0149,0.2218,1213.6817,0.181901,35.208,-2001.7744177971,-2014.4802200291,-2026.3351200571,-1860.832131343
C#CCC1=CCOCC1,0.7957,83.69,-0.2426,0.0163,0.259,1374.3771,0.159077,32.897,-1896.1834783671,-1907.6116722751,-1918.280580293,-1768.1302267731
CC1CC(=O)C1CO,3.4402,67.89,-0.2476,-0.0286,0.219,998.0618,0.152819,30.93,-1716.2490376711,-1726.9869716791,-1737.063511201,-1596.5868364251
CC1OC2C(=N)OC12C,3.4829,73.52,-0.256,0.0069,0.2629,1054.5505,0.146335,32.108,-1739.839611017,-1750.51165658,-1760.587568593,-1617.341069091
CC1N(C)C2CC12O,2.0202,71.35,-0.198,0.0752,0.2732,916.946,0.16395,32.343,-1742.577432784,-1754.1618764331,-1764.830784451,-1615.600359125
Cc1c(cc([nH]1)CO)N,1.5464,82.06,-0.175,0.0359,0.2109,1402.9371,0.159465,35.883,-1834.7735651,-1845.3753296551,-1856.044237673,-1707.2574612101
CN=COCCC1CC1,2.945,88.87,-0.2448,0.0281,0.2728,2403.7329,0.192344,36.635,-2040.102040008,-2053.031862953,-2065.479758986,-1894.154114261
CC1CNCC(=O)C1C,2.5422,81.71,-0.2099,-0.0134,0.1965,1208.5909,0.195329,35.594,-2067.908218816,-2081.6123878671,-2094.0602839,-1919.51238046
CNC1C(O)C1(N)C#N,5.1957,74.96,-0.2302,0.0236,0.2538,1252.9243,0.146621,36.141,-1683.156723047,-1692.839186917,-1702.91509893,-1561.645880287
C(CO)COCC#N,5.7499,66.93,-0.2748,0.0098,0.2846,1828.6759,0.140089,31.575,-1592.827430006,-1601.9256829971,-1611.409226514,-1481.2469171711
NC(=O)C1C2OC1C2=O,2.3845,63.84,-0.2579,-0.0314,0.2264,1130.0504,0.099893,28.775,-1427.251650248,-1434.785523302,-1442.489451295,-1331.52389728
NC(C#C)C1=CC=NO1,2.6406,73.24,-0.2551,-0.0186,0.2364,1164.8261,0.11264,30.296,-1529.4954566721,-1537.6166781501,-1545.913602148,-1427.4725334161
C1OC2COCCOC12,1.7789,71.09,-0.2412,0.0638,0.305,1086.0374,0.161291,29.301,-1790.7694964751,-1802.928110859,-1813.597018877,-1661.1631601061
CC1C(O)C1C1(C)CC1,1.3203,85.28,-0.2434,0.0631,0.3065,1231.3528,0.204176,38.578,-2143.107014849,-2157.163843958,-2170.204735996,-1989.110658668
O=COC12CC3CC1C23,4.0157,72.88,-0.2609,0.0022,0.2631,1185.4594,0.13599,28.465,-1714.27928692,-1724.73358686,-1734.216502868,-1598.451165664
C1CC23COC12CC=C3,1.6004,78.69,-0.2399,0.0155,0.2554,913.9691,0.161149,28.967,-1893.5667658371,-1906.0422722661,-1916.711180284,-1763.859400519
COCC1=NCC(=O)N1,3.9125,71.85,-0.244,-0.0091,0.2349,1553.4279,0.135337,31.345,-1659.9589703351,-1669.449416451,-1678.932332459,-1545.042619656
C1C(=NO)C=CN1C=O,2.2149,79.92,-0.2133,-0.0454,0.1679,1386.984,0.112815,29.534,-1511.502891115,-1519.735181686,-1528.031478175,-1408.846811278
CCNC(=O)NC,3.5615,63.03,-0.2372,0.0669,0.3042,1078.34,0.147875,30.187,-1541.318353741,-1550.789347078,-1560.273518104,-1431.325438676
CCC#CCC(O)C#C,1.1565,88.26,-0.2433,0.0286,0.2718,2054.2653,0.15545,38.202,-1873.9815824381,-1883.9602305561,-1894.629138574,-1749.2152229861
CC1(C)NC1(C)CC=O,2.8014,83.78,-0.2397,-0.0243,0.2154,1443.6509,0.190231,39.186,-2048.0011233,-2060.7207307301,-2073.168626763,-1901.14519203
C1CN2C1C21CCOC1,2.6545,78.17,-0.2312,0.0787,0.3098,1141.1432,0.17323,29.891,-1896.652855099,-1909.6799419391,-1920.941845962,-1760.671654799
CC(C)C1CC(=O)C=C1,3.7175,85.89,-0.2348,-0.0431,0.1917,1424.683,0.182139,34.798,-2067.7946396871,-2080.6723793851,-2092.527279413,-1926.7237138881
CC(C)(CC#C)OC=N,3.7554,83.2,-0.2567,0.0258,0.2824,1359.1816,0.166653,38.701,-1907.4221645571,-1918.5146411501,-1929.776545173,-1773.612145397
CC1OC(=N)C2C1N2C,3.0796,77.38,-0.2392,0.0156,0.2548,1070.0031,0.159854,32.118,-1810.07481086,-1821.6893749411,-1832.35765545,-1680.779091446
c1cc(c(nc1)F)F,3.0354,55.2,-0.2587,-0.0367,0.2221,782.4336,0.072751,21.749,-1223.660747761,-1229.824768668,-1235.750336155,-1148.7807263
COCC1CCC(O)C1,1.0226,82.36,-0.2448,0.0702,0.315,1504.3236,0.206045,36.312,-2114.176339913,-2128.443384537,-2141.484276575,-1960.142333192
C1CC23CC4CC12CC34,0.1376,85.71,-0.2346,0.0961,0.3306,908.4373,0.1861,28.872,-2049.020825425,-2063.6518252691,-2075.506725297,-1905.5641104081
CC(C)CCOC=NC,2.9534,92.37,-0.2445,0.0282,0.2728,2481.6316,0.214146,40.503,-2180.215387073,-2194.164912143,-2207.798800186,-2021.711006236
c1ccc2c(c1)cno2,3.0229,76.56,-0.2479,-0.0447,0.2032,960.8868,0.105075,23.84,-1585.572798457,-1594.3529043851,-1602.056832378,-1488.318316092
CC(C)NC(=O)N1CC1,2.893,81.39,-0.2413,0.0415,0.2828,1539.8991,0.181327,36.651,-1951.432508272,-1963.646343448,-1975.5012434761,-1811.356184238
OCC1CC2C3CN3C12,1.0312,77.71,-0.2209,0.0703,0.2912,1165.4261,0.17205,31.613,-1870.3043796981,-1883.0340272721,-1894.295303786,-1734.5861056691
C1CC1c2c(nn[nH]2)O,3.548,72.76,-0.2144,-0.0014,0.213,1175.1122,0.125858,29.437,-1568.877921512,-1578.155642077,-1587.04556208,-1459.613544396
C1C2NC3=NCCN1C23,2.2415,76.35,-0.2087,-0.0043,0.2044,894.2256,0.151157,27.317,-1711.584763274,-1723.5181019271,-1733.59401394,-1587.482308344
OC1CC11CC2CN12,1.1059,68.39,-0.2301,0.0723,0.3024,871.4391,0.142112,28.216,-1604.6465620211,-1615.2420514861,-1624.725595003,-1490.425491314
CCC1CC11COC1=N,2.7784,82.01,-0.2533,0.0274,0.2807,1408.0215,0.170679,33.619,-1920.8295218511,-1932.9272678621,-1944.189171885,-1786.0010555841
CCC12OC3CCC1C23,1.4801,81.36,-0.2187,0.0836,0.3023,1135.1178,0.183833,31.818,-2026.7298232181,-2040.354926135,-2052.209826163,-1884.545696453
O=C1CNC2CCC2O1,4.7219,72.26,-0.2375,0.017,0.2545,1092.3175,0.150235,28.911,-1761.565227615,-1772.925650551,-1783.001562564,-1638.5433431831
Cc1c(cco1)C(=O)C,2.4897,77.51,-0.229,-0.0354,0.1936,1189.9231,0.134782,31.795,-1777.4412053151,-1787.0113450741,-1796.494261082,-1662.66039658
CC1CC1(CO)CCO,3.0472,82.82,-0.2462,0.069,0.3152,1539.6001,0.203699,39.926,-2097.5925320611,-2111.1228811191,-2124.1637731571,-1944.16720907
CC1C2C3OC1C(C)C23,1.4437,79.99,-0.2269,0.0918,0.3187,1024.9824,0.184708,31.449,-2042.193527505,-2056.0539462971,-2067.908846325,-1899.3956969381
Cn1cnc2c1[nH]nc2,5.3912,73.04,-0.215,0.0132,0.2282,1001.0575,0.116383,26.948,-1528.474499529,-1537.2282500791,-1545.525174077,-1425.000775465
CCC1C2CC3(CC3)C12,0.2069,90.09,-0.2377,0.0933,0.331,1314.4268,0.20604,35.148,-2189.845140187,-2204.6932581451,-2217.733522674,-2035.1930371011
COC1COC(=N)C1,4.0208,66.41,-0.253,0.0317,0.2847,1008.6906,0.142601,28.294,-1606.0302193661,-1616.242928341,-1625.726471858,-1492.475563217
CC1C2NC1(C=O)C=C2,2.4848,76.65,-0.2291,-0.0357,0.1935,1043.5266,0.147593,30.937,-1774.690833368,-1785.6873010841,-1795.763213097,-1652.191663933
C(COCCOC=O)O,3.9533,70.1,-0.2719,0.0088,0.2806,1656.0793,0.156917,34.738,-1761.5972305741,-1772.064080694,-1782.732988712,-1634.928891343
c1cnc-2coccc12,3.0096,80.26,-0.216,-0.055,0.161,953.9705,0.105157,23.983,-1583.961982854,-1592.701300697,-1600.40522869,-1486.742013484
CC1OC(=O)C1(C)C=O,3.7866,69.0,-0.2679,-0.0501,0.2177,1087.2012,0.133293,32.836,-1712.7487924691,-1722.039063214,-1731.521979222,-1597.861307204
CN1C(=O)CCCC1=O,2.5657,73.73,-0.257,-0.0219,0.2352,1119.6905,0.149044,31.098,-1807.2805132831,-1817.957578918,-1828.033490931,-1685.261388233
NC1=NON=CC1=N,2.7822,63.16,-0.2361,-0.0714,0.1648,790.4185,0.084604,25.062,-1151.362925835,-1157.8796068,-1164.398170292,-1069.320516648
CC1CC2C(NC=O)C12,3.7521,80.52,-0.2412,0.0293,0.2705,1249.6046,0.17117,33.316,-1922.9285394561,-1935.102841565,-1946.364745588,-1788.4219853061
c1c(onn1)C#N,1.8736,48.91,-0.3112,-0.0993,0.212,633.6225,0.044061,17.733,-888.425359673,-892.29897273,-896.446179711,-834.908882117
C1C(CC1=O)CCO,3.0755,68.95,-0.2411,-0.0178,0.2233,1385.2153,0.151995,31.076,-1713.8293629671,-1724.3802992931,-1734.456838815,-1594.8266736801
Cc1cc(co1)OC,0.4782,68.49,-0.2004,0.0288,0.2292,1097.1717,0.129952,28.647,-1600.239566314,-1609.4796363391,-1618.370183851,-1493.5391909721
CC1CC(=O)C1C1CC1,2.7286,83.27,-0.232,-0.0149,0.2171,1295.7572,0.181396,34.589,-2037.6804827771,-2050.5506923671,-2062.405592395,-1896.847382889
CC1(C)CC(O)CC=C1,1.257,87.52,-0.2409,0.0267,0.2677,1270.7635,0.205744,37.52,-2178.808511895,-2193.3184025021,-2206.35929454,-2023.751665504
CC(C)(C#C)C(=O)OC,2.1543,77.95,-0.2634,0.0122,0.2756,1270.3933,0.154948,38.077,-1862.717168379,-1872.862106382,-1883.5310144,-1735.886304317
COC(=O)C1=CCCC1,1.8516,80.74,-0.2486,-0.0319,0.2167,1425.7393,0.159509,32.267,-1896.2914099151,-1907.494328092,-1918.162608601,-1768.487906903
COCC1CCNC1=O,2.7843,75.76,-0.2383,0.0319,0.2702,1355.7853,0.172056,33.267,-1897.7403281961,-1909.662371687,-1920.92427571,-1763.2933874011
CC1C2C3CC(N23)C1=O,2.6143,73.94,-0.2384,-0.023,0.2154,960.6765,0.149331,28.941,-1792.6733587811,-1804.0708047481,-1814.146716761,-1669.6671620741
FC1=C(F)C(=N)C=CO1,4.1198,62.39,-0.2315,-0.0377,0.1938,1008.6642,0.076999,26.082,-1291.888546313,-1298.1887366731,-1304.7066726561,-1208.61998454
O=C1CC2CCC(=O)C12,4.6191,73.13,-0.243,-0.0463,0.1967,1046.4451,0.136134,29.071,-1762.6420330591,-1772.9984415951,-1782.481357603,-1646.9676515081
CC(C#C)(C#N)C1CC1,3.8994,81.3,-0.2865,0.0115,0.298,1143.5396,0.145288,35.381,-1829.469231523,-1839.4918052711,-1849.567089775,-1708.2470429031
CNc1cnc(nc1)N,2.4352,82.36,-0.1873,-0.0237,0.1636,1321.0186,0.138703,31.499,-1677.265041046,-1687.168388084,-1696.651304092,-1560.98511331
C1C2CC11C=CC3C1N23,1.145,85.71,-0.2215,-0.0484,0.1731,935.8008,0.149924,28.607,-1822.9826709901,-1834.6932439481,-1844.768528452,-1699.6100090271
N=C1C2C3N=CN1C23,1.9897,62.15,-0.2486,-0.0335,0.2152,658.2855,0.097919,21.776,-1320.418870507,-1328.592175232,-1335.703734729,-1231.41738651
OC1(CC#C)CC2NC12,2.4278,77.43,-0.2307,0.0402,0.2709,1193.7741,0.146088,33.534,-1746.5840777491,-1757.1833322681,-1767.258616772,-1624.4532560971
CC1C2CC(O)CC1O2,1.5095,76.79,-0.2358,0.0704,0.3062,1042.1036,0.184534,32.745,-1981.1657672191,-1994.711804002,-2006.56670403,-1838.5712495681
O=C1C2CC=CC1O2,2.2576,61.88,-0.2396,-0.0231,0.2165,721.8847,0.10838,23.649,-1457.168769332,-1465.836551149,-1473.541106651,-1362.3509044141
CC1(COC=O)CCO1,5.386,72.61,-0.2581,0.0138,0.272,1305.4253,0.157224,33.442,-1815.5623770651,-1826.537509475,-1837.206417493,-1687.849862858
C1CC1C12CC(C1)C2,0.1863,79.2,-0.2645,0.095,0.3595,963.1408,0.178917,28.411,-1901.792153809,-1915.1442903111,-1926.406821843,-1768.3103218561
[O-]C(=O)C12[NH2+]C3C1CC23,10.0632,70.28,-0.1965,0.0157,0.2121,985.958,0.125584,27.648,-1567.355584678,-1577.0148307151,-1585.904750718,-1457.8916597
CC(C)(C)CC(=O)OC,1.5467,82.85,-0.266,0.0154,0.2814,1562.3859,0.202087,40.523,-2143.713816052,-2157.0985830221,-2170.13947506,-1990.818110657
CCOC1(CC1)C#N,3.6218,69.93,-0.2727,0.0195,0.2922,1080.431,0.140507,30.824,-1647.0404425521,-1656.743614219,-1666.226530227,-1534.332296044
Cc1c(n(c(=O)o1)C)N,5.619,72.73,-0.1899,0.0433,0.2332,1160.606,0.135554,33.369,-1676.227768669,-1685.438345771,-1694.921261779,-1560.875926744
CCc1cc(oc1)CO,1.4856,79.49,-0.2147,0.0175,0.2322,1518.4554,0.158979,33.555,-1880.4882232591,-1891.538656749,-1902.207564767,-1753.038007814
OCC1C(C#N)C1C#N,5.1848,70.15,-0.292,-0.0172,0.2747,1119.9086,0.112382,31.16,-1566.7211730791,-1574.509187278,-1582.805483767,-1465.0302020841
N=C1NC=C(C=O)N=C1,4.1714,81.31,-0.2302,-0.0696,0.1606,1223.9133,0.103093,27.138,-1479.248301006,-1487.129814046,-1494.83311453,-1382.606894934
CN=C1N(CCO1)C=O,5.4099,74.36,-0.2406,-0.0069,0.2337,1192.7861,0.136042,30.694,-1658.4372610101,-1667.960337594,-1677.443253602,-1543.349600374
CC12CC3C(OC13)C2=O,3.2689,70.93,-0.2267,-0.0183,0.2084,903.1291,0.136442,28.475,-1718.1102293651,-1728.7195240281,-1738.202440036,-1601.645813983
CN=COc1[nH]ccn1,1.8213,77.17,-0.214,0.0103,0.2243,1553.5923,0.124917,30.059,-1597.933470739,-1606.840333485,-1615.730253488,-1489.31103533
CC(NC1CC1C)C#N,4.4645,84.12,-0.2257,0.0304,0.256,1570.3051,0.181324,37.185,-1983.827032888,-1996.084166185,-2007.939066213,-1843.3742034541
CN1C(=N)CN=C1C,1.4875,71.92,-0.2156,0.0044,0.22,925.1969,0.142896,29.412,-1628.176266994,-1638.144247459,-1647.627163467,-1514.571410125
CC1CC2=CCC(C)C12,0.4514,91.62,-0.2197,0.0291,0.2488,1163.9252,0.207057,34.711,-2208.22927136,-2223.2185788431,-2236.259470881,-2053.3487549981
Cc1c2c(no1)C=CC2,3.8429,78.35,-0.2384,-0.0263,0.2121,1068.8864,0.125787,27.793,-1683.9511494411,-1693.6097679691,-1702.499687972,-1574.4621241031
CC1=C(NC=C1)C1CN1,0.836,83.04,-0.2012,0.038,0.2392,1203.9633,0.161248,32.23,-1872.9807055831,-1884.4559626661,-1895.124870684,-1744.623112124
CC#CC(=O)C(C)(C)C,3.3686,89.37,-0.2474,-0.044,0.2034,1523.5355,0.177824,40.062,-2042.8975926031,-2054.3389642001,-2066.193864228,-1904.819257225
CC12C3CC1CC(=O)C23,3.5552,79.39,-0.2278,-0.0067,0.2211,1026.8255,0.160438,30.348,-1920.856504738,-1933.0000589061,-1943.668966924,-1791.5419600541
c1c([nH]c(c1N)O)CO,1.9493,73.79,-0.1786,0.0422,0.2208,1347.535,0.13709,33.798,-1651.9801934,-1661.41792876,-1670.900217259,-1536.466454153
CCCC1(C)CC1CC,0.0842,97.48,-0.2536,0.0865,0.3402,1821.6858,0.250297,42.465,-2470.248164346,-2487.0177148621,-2502.43059092,-2291.049791707
Cn1cc(cnc1=O)F,4.6923,68.31,-0.2319,-0.0658,0.166,1102.3346,0.101088,27.804,-1465.9739756201,-1473.65468578,-1481.3586137731,-1369.727900218
OC1CC(C#C)C1=O,1.9333,64.86,-0.2472,-0.036,0.2112,980.3952,0.104501,29.133,-1437.840864623,-1445.1701697431,-1452.874725245,-1344.8101453371
CC1C2CC1(C)CC2,0.1219,81.36,-0.2738,0.0848,0.3586,919.5411,0.201996,31.733,-2068.411481034,-2083.0782488911,-2095.526772433,-1921.410595185
CN=C(C=O)N(C)C,2.5451,74.85,-0.2233,-0.0605,0.1629,1084.7957,0.150911,33.201,-1659.6339206731,-1669.555465472,-1679.632004994,-1540.559067851
O=C1C2C=CC3OC2C13,1.4531,68.43,-0.2363,-0.0342,0.2021,846.8938,0.114307,25.285,-1591.8271806601,-1601.3508847531,-1609.647808751,-1488.0365645511
O=CCC1COCC=C1,1.608,78.77,-0.2489,-0.0265,0.2223,1425.1751,0.159059,31.576,-1868.1909293861,-1879.642968636,-1890.311876654,-1740.3064777131
OC12CN3CC1(O)C23,2.3084,60.63,-0.2185,0.0476,0.266,745.7233,0.118754,26.867,-1414.4962748051,-1423.626530755,-1431.924082262,-1312.869309728
OC(CC#CC#C)C=O,1.5414,83.99,-0.2525,-0.0471,0.2053,1790.2494,0.109051,33.533,-1581.478929741,-1588.876633342,-1597.17355734,-1480.809543398
CC(CCO)C=O,3.4376,61.53,-0.2471,-0.0198,0.2273,1079.6708,0.145663,29.991,-1565.045724049,-1574.5518578901,-1584.036028916,-1455.362170921
C1CC1OC(=O)C(=N)N,1.9747,71.65,-0.2397,-0.0395,0.2002,1415.3465,0.135363,33.19,-1651.901127266,-1661.257913965,-1670.740829973,-1537.29664856
N=C1C=NC=NOC1=O,2.3269,65.68,-0.2922,-0.1192,0.173,945.0615,0.077538,25.731,-1254.126309711,-1260.33300123,-1266.850937213,-1170.612391919
CC1COCC2OC12,1.0967,66.96,-0.2503,0.0799,0.3302,876.6638,0.155061,27.877,-1704.2071399611,-1715.670474373,-1725.747013895,-1583.432992767
FC(F)(F)C12CN1CC2,2.7808,57.43,-0.2548,0.0644,0.3192,1014.9355,0.10974,28.516,-1439.955569953,-1448.5122826771,-1456.809206675,-1337.4162067901
C1C2CC1C1=CCOC21,1.529,81.09,-0.2274,0.0159,0.2433,977.8606,0.162995,27.302,-1894.5299921521,-1907.3788664361,-1918.047146945,-1764.4436113981
CC1=NOC(=N)C=C1N,5.538,79.54,-0.2123,-0.0517,0.1606,1160.7475,0.12448,31.789,-1574.878790079,-1583.931234913,-1592.821154916,-1465.15821392
OCC1=CC2CN3C2C13,1.4708,76.71,-0.2202,0.0121,0.2324,1127.1986,0.148849,29.531,-1764.764896006,-1776.0180149031,-1786.093926916,-1642.1345771901
CC(=O)C(CO)OC=N,4.2257,71.49,-0.2513,-0.0283,0.223,1304.6289,0.144543,35.226,-1703.2232058491,-1712.90504221,-1722.980954223,-1582.27021859
CC(C)(C)CC#CCO,1.2364,91.6,-0.2415,0.0347,0.2762,1878.1198,0.201836,41.756,-2149.4141078081,-2162.5265358721,-2175.56742791,-1997.659841284
C#CCC12OC1C1NC21,2.8584,72.84,-0.2235,0.043,0.2666,1127.1412,0.122156,30.506,-1586.0170748291,-1595.30985561,-1604.199775613,-1477.028174164
CC(C)c1conn1,3.7056,65.92,-0.2677,-0.0359,0.2318,989.8668,0.129816,28.053,-1532.1190718011,-1541.5009588601,-1550.391506372,-1425.116237121
C1CC2(C1)CO2,1.8101,53.28,-0.2579,0.0764,0.3343,531.2446,0.120036,20.831,-1317.082405154,-1326.040096129,-1333.745906649,-1226.694126267
ON=C1C=CNC1C=O,0.8713,73.7,-0.2025,-0.0385,0.164,1147.9658,0.112406,29.844,-1498.081101114,-1506.315901721,-1514.61219821,-1395.4243937681
C1C2OC11COCCC21,1.7325,74.94,-0.2369,0.0755,0.3125,983.6576,0.161557,28.611,-1812.689640863,-1825.308846853,-1835.977754871,-1682.5292140471
OC1(CCN2CC12)C#N,3.5974,71.46,-0.2505,0.0043,0.2548,1023.8131,0.136834,30.749,-1680.1942530581,-1690.3053055751,-1699.788221583,-1563.983978821
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COC12CC3(O)CC1C23,2.1173,75.42,-0.238,0.0742,0.3123,1149.7483,0.157855,32.824,-1819.072662411,-1830.6407908261,-1841.309698844,-1690.167253595
CCC(=NO)C(C)(C)C,0.3613,87.83,-0.2402,0.0119,0.2522,1326.5023,0.214226,42.45,-2157.70852177,-2172.013216934,-2185.647104977,-1996.898672867
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CCOc1c[nH]c(=O)o1,4.0855,68.73,-0.2045,0.0375,0.242,1434.3744,0.123467,31.137,-1604.3359450661,-1613.03698486,-1621.926904863,-1496.069934769
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CCC12CN1CCC2=O,2.0577,78.98,-0.2384,-0.0218,0.2166,1145.1926,0.171234,32.932,-1933.5805047311,-1945.939921995,-1957.201826018,-1798.204223107
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C1CC2(C1)CNC(=O)N2,4.0406,75.64,-0.2417,0.0603,0.302,1184.9353,0.162296,30.836,-1842.91863192,-1854.908446383,-1865.577354401,-1713.3198256591
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CC12NC1C1NC1C2O,3.2191,73.88,-0.2215,0.0624,0.2839,995.8037,0.160987,31.621,-1782.722948568,-1794.709625486,-1805.378533504,-1652.785287447
COC1(C)CC1OC=O,5.0344,73.37,-0.2636,0.0145,0.2781,1297.9719,0.15554,35.331,-1806.2225331091,-1816.836847844,-1827.505755862,-1678.585947491
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[NH2+]=C1C=N[N-]C=C1C=O,3.3081,74.6,-0.2361,-0.0834,0.1527,1062.415,0.102617,27.713,-1477.510101076,-1485.35145354,-1493.055381533,-1380.647184327
COC1C2NC1C21CO1,1.04,73.06,-0.2408,0.0775,0.3183,1192.5994,0.147256,30.61,-1670.3931899871,-1681.336319438,-1691.412231451,-1547.9843818481
CC1OC1C1=NOC=N1,2.3927,67.06,-0.2749,-0.0356,0.2393,1147.7276,0.112675,27.469,-1500.040184212,-1508.5943869001,-1516.8913108981,-1397.33076611
C1CC(C1)C#CCCO,1.3868,90.25,-0.2386,0.0555,0.2941,2338.2276,0.181865,35.888,-2013.260970042,-2025.525005938,-2037.379905966,-1874.255176362
NC1C(OC1=N)C1CN1,1.6506,73.65,-0.2472,0.0132,0.2604,1233.722,0.149001,31.879,-1677.434468476,-1688.002975054,-1698.078887067,-1555.169359898
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C#CC1=CC2CC1C=C2,0.7458,86.85,-0.2145,-0.0281,0.1864,1058.4812,0.137516,29.164,-1815.988455676,-1826.707564414,-1836.190480422,-1699.9043107481
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C1OC23CN(C2)CC13,1.3277,67.17,-0.2356,0.0749,0.3105,739.3969,0.145501,24.275,-1589.291416791,-1600.813737049,-1610.297280566,-1474.002953275
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OCC12CN1CC1NC21,1.6314,73.93,-0.2272,0.0712,0.2984,1041.0923,0.16135,30.8,-1779.0683361521,-1791.095173646,-1801.763454155,-1649.4896101791
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CCC1C2CC1(O)CC2,1.2015,85.07,-0.2494,0.0757,0.3251,1236.7363,0.206887,35.458,-2162.338283172,-2177.1933037291,-2190.233568258,-2007.2011156291
O=C1CC2(CC3NC23)O1,4.1783,68.92,-0.25,0.012,0.262,1120.0513,0.124829,27.949,-1611.379106082,-1621.1080056181,-1629.997925621,-1501.58511137
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C1OC23COC12C1OC31,1.5525,62.56,-0.2541,0.0256,0.2797,809.0127,0.112667,25.619,-1473.3735617481,-1482.7673714781,-1491.0642954761,-1369.36896507
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CN=c1cc(onc1)F,1.1542,72.17,-0.2371,-0.0675,0.1696,1229.0573,0.099208,28.392,-1411.799868632,-1419.244635408,-1426.948563401,-1316.319981719
CCC([NH3+])C1=NC=N[N-]1,3.6691,76.84,-0.2493,0.0167,0.266,1380.8757,0.1622,32.43,-1785.7086363901,-1797.0703143441,-1807.739222362,-1656.758674435
OC12CC1OCOCC2,2.0652,71.19,-0.2389,0.0742,0.3131,1057.8946,0.160071,31.714,-1796.4779458481,-1808.3886941771,-1819.0576021951,-1666.798190926
c1c(c(on1)C=O)C#N,1.5747,67.18,-0.2978,-0.1186,0.1792,1096.1075,0.065891,25.065,-1268.178118748,-1273.425976515,-1279.3509164931,-1191.8385113531
N#CC1=CC2NC2CC1,5.585,81.52,-0.248,-0.0439,0.2041,1174.8077,0.139152,28.919,-1747.247982271,-1757.7085573011,-1767.191473309,-1631.017627746
CC1(CC1C=O)C(N)=O,4.799,74.89,-0.2501,-0.0292,0.2208,1288.6937,0.145697,35.05,-1774.2522045771,-1784.220185042,-1794.296097055,-1652.8856888871
CCOC1C2CC1C2O,1.9112,80.19,-0.2417,0.0782,0.3199,1464.779,0.181891,34.239,-1948.6884114151,-1961.661532481,-1973.516432509,-1807.3250664221
CCC1=CCNC1=O,3.7292,71.48,-0.2408,-0.0184,0.2224,976.6147,0.143123,29.05,-1689.008871981,-1699.0979616831,-1708.5815052,-1575.7824030391
COc1c(n[nH]n1)C#N,5.5195,67.86,-0.2585,-0.0465,0.212,1132.5223,0.091074,27.266,-1344.988357893,-1351.663171126,-1358.773475605,-1255.211272772
CC1CCC=C1C1CO1,1.7115,85.68,-0.2329,0.0103,0.2432,1262.4361,0.183121,33.262,-2035.430863012,-2048.5997668861,-2060.454666914,-1893.8949530441
NC(=[NH2+])C1=C([O-])C=NN1,6.3214,76.51,-0.1875,-0.0414,0.1461,1091.1017,0.114488,30.846,-1482.646262241,-1490.907418226,-1499.204342224,-1379.225876442
CC1C2CN3CC3C12C,1.6371,84.88,-0.2145,0.0799,0.2944,1079.1898,0.195477,33.951,-2078.663095567,-2092.9138249571,-2105.36172099,-1929.605235216
CC(=O)N1C2C3CC2C13,3.6742,77.75,-0.2258,0.0236,0.2494,1144.1406,0.147028,29.786,-1760.873712697,-1771.912223516,-1781.988135529,-1638.7604612971
CC(O)C(O)C(O)C#N,1.8462,67.59,-0.2715,0.0046,0.2761,1137.3145,0.146072,35.884,-1701.6412556601,-1711.552760315,-1721.628672328,-1579.830463598
CCc1c(cc[nH]1)C#C,2.7917,88.85,-0.1973,0.0186,0.2159,1247.2905,0.147622,33.823,-1864.4553683091,-1874.7948341021,-1884.870746115,-1743.3065982421
OC12CC34COC(C13)C24,2.2963,71.57,-0.24,0.075,0.315,932.8145,0.137167,27.652,-1674.73366974,-1685.7163322581,-1695.198620757,-1557.717046438
C1COC12COCOC2,3.2876,70.85,-0.2367,0.0757,0.3124,1096.2518,0.160789,29.625,-1796.0945378491,-1808.12325787,-1818.792165888,-1666.75175526
CN1C(C=O)C2CC12C,3.123,80.8,-0.2168,-0.031,0.1858,1221.8092,0.168627,34.711,-1901.376742851,-1913.263645838,-1924.525549861,-1766.562081782
CC1=NNC=C(O)C1=N,5.3425,78.83,-0.1914,-0.0169,0.1745,1096.2756,0.125493,31.585,-1585.643079465,-1594.672933975,-1603.562853978,-1475.906188072
O=C1CNC2C3CC1C23,2.571,74.15,-0.2023,-0.013,0.1893,962.7293,0.150922,28.26,-1786.316692611,-1797.904901314,-1807.980813327,-1663.245862477
CC12CC3CC1C3O2,1.5093,70.42,-0.2362,0.0952,0.3313,763.1399,0.155573,26.314,-1743.1070503801,-1755.1690283781,-1765.2455679,-1621.733004582
CC1(C)CC1(C)NC=O,3.5775,83.87,-0.2424,0.0312,0.2736,1307.3833,0.191666,38.965,-2066.8094505571,-2079.7549612271,-2092.20285726,-1919.2871047291
CC1CCCC(O)C1,1.4645,78.04,-0.2575,0.0796,0.3372,1117.6243,0.201881,33.066,-2033.0795867891,-2047.382399426,-2059.830922968,-1886.3962204941
OCC(C#C)C1CN1,1.7245,69.33,-0.2472,0.0325,0.2797,1042.7296,0.141299,31.341,-1606.0459070911,-1615.7729241001,-1625.256467617,-1493.1269175591
NC(CNC=O)C#N,4.8551,64.04,-0.2613,0.0093,0.2707,1237.5776,0.119516,29.672,-1446.532491782,-1454.451027853,-1462.74857936,-1347.012074418
CC(C#N)C1CCCO1,3.684,78.26,-0.2604,0.0366,0.2969,1175.0544,0.171846,33.154,-1945.455485047,-1957.5312682431,-1968.793172266,-1810.740597909
CC1(CC1O)C(O)C#N,3.231,71.95,-0.2703,0.0111,0.2814,1208.1261,0.145116,36.044,-1742.4343607321,-1752.246091456,-1762.322003469,-1620.978738764
OC1C2(O)CC1(O)C2,3.9015,60.58,-0.2472,0.062,0.3093,846.0621,0.128802,30.541,-1497.4397869161,-1506.698682211,-1515.589229723,-1390.014638679
OCC1N2CCC12C#C,1.9129,79.98,-0.2369,0.0126,0.2495,1242.7117,0.14648,33.509,-1743.384409358,-1753.805451321,-1763.881363334,-1621.680293826
OCC1OCC1C#N,3.1235,61.26,-0.2685,0.01,0.2785,977.1426,0.119021,27.533,-1464.730880291,-1473.139500891,-1481.437052398,-1364.784384316
CC1C2CC1C2CCO,1.2557,87.12,-0.2621,0.0811,0.3432,1611.8809,0.206061,35.772,-2127.0164290711,-2141.5451449481,-2154.585409477,-1972.8035822851
CCn1ccnc1OC,2.508,78.15,-0.1963,0.0512,0.2475,1225.3417,0.160023,32.897,-1838.115678034,-1849.215684735,-1859.884592753,-1710.11262716
CC1CC2(CC12)C(C)=O,2.8844,84.47,-0.2356,-0.01,0.2255,1326.0526,0.181178,35.176,-2040.8067326151,-2053.6116812691,-2065.466581297,-1899.648583065
N=C1OC2COC1C=C2,3.4403,69.9,-0.2565,-0.024,0.2324,868.0198,0.127336,26.508,-1628.948730573,-1639.099943666,-1647.989863669,-1518.41490275
C1OC2CCOCC=C12,1.8835,77.56,-0.2325,0.0115,0.2439,1100.2933,0.16098,29.726,-1844.563333009,-1856.5914255211,-1867.260333539,-1715.5838781311
CN1C(CO)C1C1CN1,1.3438,80.32,-0.2194,0.0667,0.2862,1407.5046,0.182075,35.739,-1890.002514717,-1902.487433781,-1914.342333809,-1748.922176283
CCC1(CO1)C1CN1,2.1195,70.58,-0.2431,0.0855,0.3286,1025.469,0.16524,30.94,-1747.3239108601,-1758.9817730621,-1769.65068108,-1620.84319682
C#CCC1OCC2OC12,2.4376,73.92,-0.2521,0.0572,0.3092,1241.9701,0.134928,30.542,-1702.0202710961,-1712.025902101,-1721.5088181091,-1586.690391986
CC1CN(C=C1)C(C)=O,3.1712,85.38,-0.2056,0.0019,0.2074,1363.7304,0.170725,34.182,-1959.452700801,-1971.3515264591,-1982.613430482,-1825.116829099
CC(C)Nc1nnon1,4.1818,71.35,-0.245,-0.0555,0.1895,1372.093,0.134871,31.781,-1561.891863815,-1571.472671227,-1580.954959726,-1446.231287462
Cc1ccncn1,2.4107,60.93,-0.2484,-0.0362,0.2122,657.9913,0.104172,21.248,-1353.61848917,-1361.429721202,-1368.541908208,-1268.039439259
COc1c[nH]c(c1N)O,1.2114,71.8,-0.1714,0.074,0.2453,1252.8362,0.136153,34.342,-1644.962132744,-1654.1990652241,-1663.6819812321,-1529.398192777
CC(O)C1N=CNC1=N,5.1758,75.02,-0.2386,-0.0163,0.2222,1154.5308,0.148641,32.414,-1720.569437136,-1731.200067105,-1741.275979118,-1597.9046053251
C1CC23C=CC4C2OC134,1.6793,76.13,-0.2114,-0.0113,0.2001,837.2808,0.136367,27.312,-1701.2597301881,-1712.4331554421,-1721.91607145,-1584.2255366341
CC1(O)CC11OCC1=O,2.4549,71.29,-0.2443,-0.0279,0.2163,1095.2276,0.132299,33.39,-1670.2225075391,-1679.6608704081,-1689.1437864161,-1554.914591244
CN1CC1(C#N)C(C)=O,0.9867,75.14,-0.2581,-0.042,0.2161,1153.0146,0.132998,33.948,-1689.104880858,-1698.2112914661,-1707.693579965,-1574.435768725
CC1OC2C3COC3C12,1.928,73.84,-0.2361,0.0575,0.2936,955.7784,0.160402,29.271,-1821.0731611031,-1833.3767300661,-1844.045638084,-1691.35638315
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COCC12OC3CC1C23,1.1795,75.79,-0.2267,0.07,0.2967,1290.2087,0.158487,30.902,-1808.364848835,-1820.062871613,-1830.731779631,-1679.9244241881
CN1CC1C1(C)CN1,0.8402,75.08,-0.224,0.078,0.302,988.1665,0.17651,32.497,-1800.533536515,-1812.8709909641,-1824.133522496,-1667.499118479
CC#CCCOC=O,4.3665,71.86,-0.2591,0.0051,0.2642,1826.028,0.127733,30.874,-1586.6740767521,-1594.8687167831,-1603.758636786,-1483.0842635231
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CC(=O)C1(C)OC1C=O,2.6043,70.66,-0.2604,-0.0521,0.2083,1201.1425,0.130706,34.462,-1690.4295523571,-1699.2993920721,-1708.7816805711,-1576.3195507431
C1OC2C1N1C=CN=C21,4.2407,70.76,-0.2283,0.0114,0.2397,925.5058,0.1158,24.373,-1542.3330357941,-1551.748808339,-1560.045732337,-1438.565637518
N#CC#CC12CCC1N2,6.31,88.88,-0.2654,-0.0457,0.2198,1575.2964,0.113603,28.997,-1581.394843535,-1589.7953065181,-1598.091603007,-1479.2514385511
OCC1(C#C)C2COC12,2.1888,74.88,-0.2361,0.0352,0.2713,1113.1199,0.134038,32.665,-1676.8703378851,-1686.488795837,-1695.971711845,-1562.154162577
CC1=CN=CC=NC1=N,1.7642,83.97,-0.2357,-0.0871,0.1485,1047.12,0.125461,29.302,-1635.843171956,-1645.155405516,-1654.045325519,-1526.311476006
CC1(CC(CO)O1)C#C,2.4434,78.16,-0.2544,0.0217,0.2761,1349.7665,0.156539,35.793,-1829.107786339,-1839.9511418591,-1850.6200498771,-1701.422882528
CNC(=O)CC(=O)CO,1.6091,71.53,-0.2537,-0.0447,0.209,1575.4839,0.145209,35.136,-1730.171579854,-1739.717874271,-1749.793786284,-1609.955288161
O=C1CC2CCC2CN1,3.8311,77.92,-0.2348,0.0357,0.2705,1066.3235,0.174234,30.697,-1952.3919695331,-1965.2571590511,-1976.519063074,-1816.706953481
CC(C)(O)C1CC1C=O,4.553,80.22,-0.2347,-0.0103,0.2244,1305.6301,0.179299,38.074,-1989.669141678,-2001.970828114,-2013.825728142,-1848.596333352
CC12CC1(OC2=N)C=O,0.6563,72.88,-0.2656,-0.052,0.2137,1074.415,0.122204,31.058,-1617.0793978381,-1625.974965422,-1634.864257916,-1508.146345474
C1CC2C1C21CCOC1,1.5302,81.75,-0.2471,0.0862,0.3332,1179.3778,0.184833,30.723,-2020.0939155431,-2033.8915834351,-2045.746483463,-1877.9606170071
CC12CCC1CN1CC21,1.5279,83.85,-0.2229,0.0807,0.3036,1029.1179,0.196525,32.345,-2086.4492272391,-2101.1028174071,-2113.55071344,-1936.9772109481
C1NC1C1=NC2CC2O1,1.9788,73.75,-0.2365,0.009,0.2455,1192.6057,0.137771,28.145,-1666.254140623,-1676.7354234501,-1686.218339458,-1550.485005213
Cc1ccoc1C=O,4.4382,68.96,-0.2424,-0.0536,0.1888,922.3484,0.106995,25.919,-1490.919340897,-1498.780773649,-1506.485329151,-1397.357748997
CC1C(C)C2(O)COC12,0.7377,77.7,-0.2413,0.0616,0.3029,1099.0964,0.181359,35.224,-1967.430850227,-1980.3481229921,-1992.2030230201,-1825.628248934
CC#CCCCCC=O,2.8286,90.36,-0.2441,-0.0209,0.2232,2786.2689,0.178979,37.812,-2034.9407784831,-2046.4304682731,-2058.285368301,-1897.1705500241
Cc1c(nco1)C(=O)C,2.2781,73.37,-0.2479,-0.0434,0.2046,1155.8082,0.123349,30.583,-1668.41465411,-1677.205427691,-1686.095347694,-1559.8951301771
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CC1(COC1=N)C1CN1,2.7135,75.57,-0.2418,0.019,0.2608,1061.1021,0.15989,32.479,-1797.0539991101,-1808.504155833,-1819.172436342,-1668.074544232
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COC12CC(C1O)C2=O,2.0862,68.95,-0.2272,-0.0004,0.2268,1074.9969,0.134295,32.024,-1651.4719111101,-1661.1399422731,-1670.6222307721,-1536.0629658661
Cc1c(c([nH]n1)C#N)N,3.1354,77.79,-0.2188,-0.0297,0.1891,1184.8876,0.114066,31.443,-1543.231628682,-1551.100591542,-1559.39751554,-1440.660890069
CC1CCC2C1OC2=N,2.8931,79.85,-0.2582,0.0291,0.2874,1200.2009,0.172905,31.437,-1939.9516036081,-1952.6592883671,-1963.92119239,-1804.2753726821
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CC(O)C1C2OCOC12,2.2738,70.83,-0.2451,0.0725,0.3176,1157.0335,0.158686,32.429,-1789.5577765961,-1801.0104433551,-1811.6793513731,-1660.9598471901
CC1CC2=CCOC2O1,2.9025,77.2,-0.2482,0.0031,0.2513,1070.8443,0.160462,30.163,-1866.843040054,-1878.7832813061,-1889.452189324,-1738.0185798991
CNC(=O)CC1CC1,3.7385,72.87,-0.2349,0.04,0.2749,1232.9783,0.165171,32.135,-1790.131947331,-1801.300980022,-1811.970515549,-1664.800829779
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N#CC1CC1N1CCC1,4.3522,80.87,-0.2169,0.0289,0.2458,1242.5974,0.160195,31.59,-1845.781327978,-1857.323728524,-1867.992636542,-1717.520998414
c1c[nH]cc1CC2CC2,1.8281,85.37,-0.1992,0.0507,0.2499,1464.2473,0.173014,32.232,-1992.1189368141,-2004.6145235311,-2015.876427554,-1857.5753596331
c1c2n(cnc1=O)CC2,8.2238,76.01,-0.225,-0.026,0.199,1073.0405,0.11539,26.17,-1586.5887355281,-1595.5765469351,-1603.873470933,-1483.3446797581
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CC1(C)C2CC1(O)C2O,1.8473,79.0,-0.2484,0.0676,0.316,1079.1677,0.180356,37.351,-1951.4582361411,-1963.9908458891,-1975.845745917,-1810.0384153381
COC1C2NC1C2(C)O,2.3866,76.0,-0.2314,0.0622,0.2936,1225.4427,0.169769,34.808,-1814.5495775391,-1826.596495321,-1837.857771835,-1679.4236720061
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CC12CC1(C)OC2,1.7772,64.57,-0.224,0.0877,0.3117,706.6212,0.147212,27.425,-1593.458076551,-1604.005875332,-1613.490046358,-1481.723824011
CC1(C)CC1(C)CC#N,4.2059,87.06,-0.2746,0.037,0.3116,1382.3753,0.191911,38.834,-2113.1660504231,-2126.1441915611,-2138.591460085,-1965.9009832851
Cn1cncc1CC#N,3.3333,74.89,-0.2352,0.0095,0.2447,1158.3703,0.126084,29.588,-1660.910273979,-1669.90185044,-1678.791142934,-1552.152924135
CCn1cnc(n1)C,2.746,70.85,-0.2473,0.0175,0.2648,1059.7664,0.14347,28.437,-1630.341173044,-1640.380062026,-1649.863605543,-1517.036892986
C1CC2=CCOCC2=C1,1.4767,87.02,-0.2067,-0.0096,0.1971,1140.6685,0.162039,29.32,-1929.0304369721,-1941.2317219681,-1951.900629986,-1799.942423037
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OCC12NC=NC1C2O,2.6498,68.1,-0.2207,0.0167,0.2374,1049.7849,0.136723,31.445,-1623.348212748,-1633.285445272,-1642.76836128,-1507.188139231
OC1C2CN2C1CC#N,6.1329,72.15,-0.2517,0.0351,0.2869,1193.4587,0.136041,31.115,-1663.2678252921,-1673.0707708901,-1682.553686898,-1547.95802647
c1c(cnc(c1N)N)O,3.5292,78.09,-0.1855,-0.0026,0.1829,1164.4783,0.126947,31.76,-1617.069357694,-1626.255461945,-1635.145381948,-1507.008671657
C1C2C=CC3=C2N1C=N3,3.0736,75.0,-0.2123,-0.036,0.1763,812.8312,0.116311,24.1,-1581.3032272211,-1590.9994962891,-1599.296420287,-1477.1561860001
COCC(CC#C)C=O,3.782,79.29,-0.2471,-0.0197,0.2274,1622.5076,0.154613,36.652,-1835.9783823801,-1846.1283404551,-1856.797248473,-1709.675253387
CC1OC1CC(C)(C)O,2.5714,81.92,-0.2517,0.0719,0.3236,1350.7749,0.203146,39.478,-2109.4957502821,-2123.44653037,-2136.487422408,-1955.1825020561
CC1C2OC1C(O)C2O,2.0334,70.12,-0.2396,0.047,0.2866,1058.252,0.159743,32.454,-1793.0184887311,-1804.7353367791,-1815.404244797,-1663.5715396481
CCC(CO)C(N)C#N,4.7316,79.05,-0.2589,0.0132,0.272,1424.3291,0.181377,38.82,-1940.6763765031,-1952.551356819,-1964.405629338,-1800.148245989
C1CC11COCC2OC12,1.1436,75.09,-0.2505,0.0807,0.3312,1047.8708,0.160826,29.909,-1841.879477016,-1854.0801345031,-1864.7490425211,-1712.312046205
COC12CC3C4C(C14)C23,0.9913,77.8,-0.2256,0.092,0.3176,991.1022,0.159893,29.354,-1858.787079512,-1871.147124285,-1881.816032303,-1729.342640465
c1conc1N2CC2,2.7224,64.14,-0.2371,-0.0029,0.2342,897.6327,0.108668,23.833,-1388.475359102,-1396.89150981,-1404.596065312,-1293.94865836
N=C1N=CON=C1C=O,3.3674,65.28,-0.2684,-0.1072,0.1612,1044.593,0.077258,25.873,-1260.37692686,-1266.365245247,-1272.88318123,-1177.813685203
c1c[nH]nc1N,1.7832,47.71,-0.2006,0.0347,0.2353,471.2006,0.088014,19.284,-1064.201925735,-1070.746844605,-1076.67366711,-992.724258072
OC1CC2=CCC(=O)C12,3.5491,75.61,-0.2341,-0.0139,0.2202,1025.2074,0.13555,30.198,-1730.823561705,-1741.0048952301,-1750.487811238,-1615.0876842721
CC1NC(CC#N)C1=O,3.2806,74.37,-0.2606,-0.0443,0.2164,1403.4034,0.134822,32.374,-1697.521659075,-1706.882838337,-1716.365754345,-1582.932240585
CC1OCOCCC=C1,1.9879,80.98,-0.2467,0.0048,0.2515,1194.5459,0.183767,33.467,-1984.682327655,-1997.9786158561,-2009.8335158841,-1842.3601489101
O=CCC1CC1C1CO1,4.1366,76.86,-0.2419,-0.0158,0.2261,1489.8542,0.157579,32.559,-1842.4279198821,-1853.6076202261,-1864.276528244,-1714.9751944011
CC1CC1C1OCCO1,0.8212,79.55,-0.2514,0.0921,0.3434,1362.5036,0.182716,33.157,-1980.0889617751,-1993.0256873191,-2004.880587347,-1839.2652745221
CC(C)C1OC1C1CC1,1.8,86.97,-0.2525,0.0842,0.3367,1552.2151,0.204096,37.39,-2148.3542451071,-2162.4851202781,-2175.526012316,-1994.716824074
CC1C2CC1(C)C2C#C,0.7109,90.06,-0.2502,0.0468,0.297,1187.6795,0.181057,35.923,-2044.3377257581,-2057.2430758521,-2069.097348371,-1902.8501339831
CC#Cc1c(nno1)C,4.9862,83.24,-0.244,-0.0522,0.1918,1431.6266,0.110557,30.749,-1545.6839338541,-1553.3144432941,-1561.611367292,-1445.2197429541
CC12CC(O1)C1(CN1)C2,2.2806,79.02,-0.2369,0.0805,0.3174,1101.0262,0.171824,31.751,-1900.0878393651,-1912.966206572,-1924.228110595,-1763.824887524
CC1C(CO)C1OC=N,2.6577,77.46,-0.2575,0.0075,0.265,1268.4825,0.169525,35.717,-1857.8922516781,-1869.363116198,-1880.624392712,-1723.7684780181
CN1CC2CCC12C#N,3.5492,80.76,-0.2272,0.0125,0.2397,1076.3764,0.159737,32.047,-1849.547636996,-1861.1094903211,-1871.778398339,-1720.622147892
O=CC#CC12CC(C1)C2,3.9535,88.62,-0.2637,-0.062,0.2017,1636.1246,0.135847,29.775,-1743.679966097,-1753.6159436031,-1763.098859611,-1629.9006617261
CCC1CC11OCC1C,1.6603,86.63,-0.2212,0.0823,0.3036,1436.4479,0.204285,36.916,-2148.619053905,-2162.8227201201,-2175.863612158,-1994.718079092
O=CC1CC2CC2C1=O,2.5267,72.61,-0.2483,-0.0418,0.2066,1024.1319,0.136262,29.346,-1756.0795439371,-1766.291625403,-1775.774541411,-1640.506191335
Cc1cc(n2c1CC2)N,1.4071,86.0,-0.167,0.0547,0.2217,1185.4487,0.160738,32.758,-1866.829234856,-1878.180245157,-1888.848525666,-1738.2739760621
CCNc1nnon1,4.2144,60.62,-0.2478,-0.0559,0.1919,1124.8235,0.107005,26.196,-1282.87312451,-1290.592740228,-1298.29729573,-1188.756187145
COc1cc(oc1)C#N,5.6085,74.65,-0.2361,-0.0443,0.1917,1373.2333,0.101215,28.45,-1515.7417144101,-1523.214719091,-1530.918647084,-1419.951838051
CC1C2CN(C12)C(C)=O,3.7203,80.56,-0.225,0.0329,0.2579,1176.9114,0.1698,33.996,-1925.02818457,-1936.9301477731,-1948.192051796,-1790.6684675261
O=C1CC2N1C21COC1,3.4764,68.9,-0.2557,-0.021,0.2346,1068.5989,0.123947,28.032,-1593.323789625,-1602.8518862811,-1611.741806284,-1483.88935757
C1CN1C1C2C3OC3C12,2.3201,75.09,-0.2173,0.0536,0.2708,1021.2233,0.147217,29.294,-1716.1379685781,-1727.5216093471,-1737.59752136,-1593.284884067
OCCN1C2C3CC3C12,2.7558,79.45,-0.22,0.0595,0.2795,1308.625,0.17109,32.369,-1857.156183621,-1869.7678595031,-1881.029763526,-1721.707738462
CC1CC2=C(NN=C2)N1,3.3601,77.89,-0.1886,0.0422,0.2308,1110.8653,0.151759,29.542,-1763.221223866,-1774.500698141,-1784.576610154,-1640.0681900531
OC1(CN2CCC12)C#C,1.6467,77.9,-0.2164,0.0222,0.2386,1106.668,0.146615,32.558,-1744.865958107,-1755.570634138,-1765.646546151,-1622.841185476
OC1=C(OC=N)C=CN1,1.1493,71.14,-0.1735,0.0029,0.1764,1098.4089,0.113834,29.156,-1533.8409564971,-1542.378843951,-1550.675767949,-1431.019214284
C1CC1C12CC1CC2,0.2516,79.15,-0.2292,0.0909,0.3202,990.7829,0.178335,29.436,-1913.574890302,-1926.6998685461,-1937.962400078,-1780.2618582701
CC(O)C(=O)C1CN1C,1.9315,77.96,-0.2399,-0.0398,0.2001,1337.8356,0.168601,36.114,-1866.1050894701,-1877.681375502,-1888.943279525,-1731.626145716
CC12CC3CC=C(C1)C23,0.7954,88.49,-0.2132,0.0038,0.2171,1020.2095,0.184212,31.207,-2064.108024312,-2078.1497932051,-2090.004693233,-1921.2305001021
[NH3+]CCC1=N[N-]C(=N)O1,8.9156,76.44,-0.1704,-0.0111,0.1593,1360.6877,0.137881,31.063,-1579.081845361,-1588.994605034,-1598.477521042,-1462.7943875171
OC1C2C3C(C=O)C1N23,1.6279,67.68,-0.2397,-0.0206,0.2191,963.9302,0.124187,28.376,-1586.0986509991,-1595.600392277,-1604.49031228,-1476.7169297
CC1C2(C)CC1(CO)C2,1.309,87.1,-0.2614,0.0765,0.3379,1306.4867,0.204485,37.639,-2136.6662624731,-2150.9107167731,-2163.951608811,-1982.2024120871
Cn1c(c[nH]c1=O)O,4.4805,59.51,-0.179,0.0521,0.2311,850.4343,0.107184,28.641,-1396.230742833,-1403.569460588,-1411.27401609,-1302.360416505
CC(C)CC(=O)C(=O)C,0.2842,79.88,-0.2384,-0.0813,0.1571,1625.3967,0.177832,38.72,-2016.5051915721,-2028.1875266251,-2040.0424266531,-1877.306752629
N#CC#CCC1CN1,5.5442,75.94,-0.2649,-0.0427,0.2222,1480.4049,0.107646,27.286,-1438.027862305,-1445.568637958,-1453.27319346,-1345.064286482
N#CC12CC3CC(O1)C23,4.8668,72.86,-0.2664,-0.0016,0.2648,984.1114,0.125807,26.941,-1652.1144803261,-1662.1132087321,-1671.003128735,-1542.07199205
C1CN(C(=N1)CO)C=O,2.3537,72.82,-0.2405,-0.0157,0.2248,1200.2431,0.13625,31.135,-1656.1713260111,-1665.6868724871,-1675.169160986,-1541.030954619
CCN(C1CC1)C(=O)N,3.6376,80.41,-0.2171,0.0624,0.2795,1299.5328,0.182392,36.881,-1951.323321706,-1963.772472757,-1975.627372785,-1810.138189269
COCC1CCCCO1,0.3233,83.33,-0.2439,0.0878,0.3317,1613.7995,0.206671,35.071,-2114.4060082071,-2128.9359791021,-2141.97687114,-1959.8950946461
CCC1C2CC1(C)C2O,1.6075,86.32,-0.2465,0.0735,0.3199,1306.8229,0.204767,37.346,-2137.0427678731,-2151.3618957441,-2164.402160273,-1982.6316282431
O=CCOCC1CO1,3.5628,63.0,-0.2592,-0.03,0.2292,1555.6512,0.12707,28.964,-1512.1868759251,-1520.896073336,-1529.785993339,-1406.972441895
CCN=c1occo1,3.0891,65.51,-0.216,0.0158,0.2318,1108.7582,0.118466,26.867,-1481.654798021,-1490.230963524,-1498.528515031,-1382.198386575
OC1C=CCC2CC1O2,2.4917,75.67,-0.2464,0.0142,0.2606,1002.3652,0.161696,30.129,-1856.7872083291,-1869.0073185951,-1879.676226613,-1727.130043731
CC1OC2CC(C2)C1O,1.4956,77.46,-0.2354,0.0694,0.3048,1056.653,0.183865,33.094,-1979.1219704061,-1992.656712027,-2004.511612055,-1836.448386621
CCNc1nc(on1)N,2.4932,72.91,-0.2123,0.0282,0.2405,1550.3469,0.136982,32.521,-1601.216597827,-1610.724614195,-1620.207530203,-1485.495153101
c1c(cn[nH]1)CC=O,1.7358,64.11,-0.2403,-0.0222,0.2181,1056.0737,0.10843,25.131,-1431.401994774,-1439.316138282,-1447.020693784,-1338.264598958
CC1C2COC1(C)C2O,2.0798,78.05,-0.2333,0.0719,0.3052,1056.039,0.182101,34.919,-1977.0154226931,-1990.117810613,-2001.972710641,-1834.6292380301
CCC#CC#CCCO,1.4512,101.88,-0.2265,-0.0023,0.2242,2957.1958,0.15707,37.109,-1886.9026202571,-1896.9245664961,-1907.592847005,-1761.3939176581
O=CC1CCCN=CO1,0.7582,74.12,-0.2487,-0.0383,0.2103,1244.8637,0.147722,30.691,-1758.3090834141,-1769.0131319361,-1779.089043949,-1636.4110676011
CCC1C2N3CC3C12O,2.8203,78.98,-0.2179,0.0649,0.2828,1216.1022,0.169895,34.072,-1860.840916469,-1873.1055798741,-1884.367483897,-1725.533660835
CC1CCN1CC#N,4.6231,72.62,-0.2301,0.0269,0.257,1110.8735,0.153841,30.037,-1707.943956056,-1718.7371108561,-1728.813650378,-1588.2202589281
C1OC2C=CCC22NC12,2.9351,75.89,-0.2376,0.0133,0.2509,951.7452,0.150581,27.814,-1790.5981865181,-1802.2968368051,-1812.372748818,-1667.271960221
CNC(C#N)C1CO1,3.1541,65.08,-0.2526,0.0249,0.2775,1008.8375,0.13006,29.419,-1521.371725158,-1530.298040683,-1539.188588195,-1414.939923668
C1OC2C3C4C5C3C12N45,1.3127,70.33,-0.2346,0.0526,0.2872,813.4459,0.126307,24.356,-1579.5098064991,-1590.2031873681,-1599.092479862,-1468.590060641
CC(O)C(O)C(F)(F)F,1.9889,53.91,-0.2702,0.0564,0.3266,1170.4364,0.117917,34.893,-1475.7072677191,-1483.802761328,-1492.692681331,-1367.8780036861
NC1C(O)CC1C#N,5.2055,64.97,-0.2427,0.0322,0.2749,862.8194,0.131133,29.793,-1534.289625432,-1543.448119287,-1552.338666799,-1427.188899348
COc1ccnc(=O)[nH]1,6.5074,72.61,-0.2248,-0.0387,0.1861,1159.8147,0.114091,28.551,-1551.0648235291,-1559.534940011,-1567.831864009,-1448.14016984
CC1C(=O)NCC1(C)O,4.178,74.87,-0.2396,0.0349,0.2745,1127.5048,0.170328,35.945,-1909.741437821,-1921.61453561,-1932.876439633,-1774.309935405
CCCC(C)(C=O)C#C,2.1666,85.88,-0.2501,-0.0312,0.2189,1419.3292,0.17811,39.479,-2027.7187774021,-2039.4845711521,-2051.33947118,-1887.7861529291
CCC1(CO)NC1C#C,3.0845,82.2,-0.2362,0.0394,0.2755,1296.9857,0.168534,37.669,-1886.3654725531,-1897.690127476,-1908.952031499,-1752.1682803401
CC1CCC2CC12C,0.211,81.09,-0.2526,0.0841,0.3367,954.7576,0.201591,32.481,-2076.386492915,-2090.8486928381,-2103.29721638,-1929.66547608
CC1OC2C=CC1C2O,1.4438,74.5,-0.2436,0.0029,0.2465,968.1266,0.161009,30.81,-1862.110994685,-1874.326084879,-1884.994365388,-1732.2561647521
CC12OC3C4CC4C1C23,1.5719,77.5,-0.2205,0.0726,0.2931,956.2269,0.160677,29.308,-1880.279262762,-1892.817520091,-1903.4858006,-1750.365446983
NC(C#C)C1=NNC=N1,4.1162,71.38,-0.2437,0.0011,0.2448,1158.998,0.114176,30.232,-1501.093144314,-1509.19052045,-1517.486816939,-1398.8964010651
COC12CCC1C2(C)O,1.9099,78.69,-0.223,0.0762,0.2992,1131.5561,0.180581,36.386,-1959.5894977631,-1972.2626695271,-1984.117569555,-1817.903613144
Cc1c[nH]cc1C#C,2.6151,76.79,-0.2029,0.0175,0.2204,940.9161,0.118955,29.135,-1586.590618055,-1595.043164285,-1603.340715792,-1486.5192477891
C1CC12COC23CC3,1.6515,71.93,-0.2214,0.0752,0.2966,881.9769,0.153231,28.836,-1728.841888283,-1740.2079588,-1750.284498322,-1608.523312623
COC12CC1C1(C)NC21,1.2522,79.84,-0.204,0.0813,0.2853,1210.1509,0.169196,34.18,-1865.7536844301,-1877.96500957,-1889.226913593,-1730.3805403511
CC1(C)CCC2(CO2)C1,1.7112,85.0,-0.2545,0.0762,0.3307,1237.3698,0.205243,36.347,-2167.7417631711,-2182.4104135551,-2195.451305593,-2012.7828081841
CCCCOCC#CC,0.7334,93.79,-0.2408,0.0432,0.284,2835.7959,0.202094,39.956,-2146.5783946371,-2159.468057006,-2172.508949044,-1995.9674495111
N#CCN1CC2CC2C1,3.2436,79.23,-0.2329,0.0268,0.2597,1233.1165,0.161428,30.667,-1865.075347201,-1876.912676977,-1887.581584995,-1736.149230588
O=C1OCC11NC1C#N,7.1466,63.98,-0.2872,-0.0335,0.2537,1071.2248,0.08938,27.11,-1382.771929801,-1389.577264906,-1396.688196894,-1293.228905537
CC1=CCC2NC2C1O,2.3382,80.57,-0.2335,0.0279,0.2614,1120.4789,0.172803,32.765,-1922.777309787,-1935.343805021,-1946.605709044,-1787.0163651461
OC1CC2(COC2=O)C1,4.9057,68.64,-0.2642,0.0061,0.2703,1221.599,0.135735,30.475,-1691.0081156551,-1700.987391282,-1710.47030729,-1575.402132585
CCN1N=NOC1=N,2.2241,60.74,-0.2447,-0.0398,0.2049,874.8092,0.106936,26.251,-1291.405364383,-1299.168905731,-1306.873461233,-1197.414556327
CCNC(=O)C#CC,3.9165,77.36,-0.2463,-0.0129,0.2333,1517.2831,0.140048,32.87,-1659.470768333,-1668.30797758,-1677.791521097,-1549.772154989
Cc1cc(c([nH]1)O)NC,1.0018,81.49,-0.1579,0.0549,0.2127,1359.4691,0.158561,36.215,-1829.4202858211,-1839.977497237,-1850.646405255,-1701.731616956
CC1CC2COC(=O)C12,4.2507,74.3,-0.2586,0.0101,0.2687,1052.8828,0.160739,30.378,-1888.1162226631,-1900.0137933031,-1910.682701321,-1759.1731633071
CCC#CCC(O)C#N,3.7953,83.1,-0.2591,0.0081,0.2671,2103.9168,0.145079,36.193,-1791.8262216311,-1801.1290425561,-1811.20432706,-1673.6926323091
CC1(C)CC2(CO)CN12,1.6476,82.3,-0.2327,0.0664,0.2991,1312.6658,0.19269,37.203,-2026.2171483651,-2039.6991792301,-2052.147075263,-1878.0007775831
CC1=CCC(C)(O)CC1,1.5683,87.91,-0.2353,0.0253,0.2606,1301.6966,0.205318,37.758,-2185.6527525581,-2200.0873420851,-2213.128234123,-2030.6825024091
C1C2C=C3CC4C2N1C34,1.3744,80.51,-0.2055,-0.0268,0.1786,818.1651,0.150885,25.734,-1768.7796985881,-1781.1811589551,-1791.256443459,-1644.6966964371
CC12CCC(C)(C1)OC2,1.4996,84.61,-0.2335,0.0779,0.3114,1114.7313,0.206996,34.865,-2184.222659547,-2199.3261736681,-2212.367065706,-2028.415939901
CC12CC1(O)C1(CN1)C2,2.5238,80.29,-0.2258,0.0619,0.2877,1115.3225,0.170161,34.544,-1890.9312280371,-1903.158240902,-1914.420144925,-1755.340338335
CC(O)(C#C)C1CC1O,2.5762,77.32,-0.256,0.0463,0.3023,1158.7382,0.156122,37.309,-1826.6818365451,-1837.511386867,-1848.180294885,-1698.4158594001
C1OC11CCOC=NC1,2.6607,73.18,-0.2412,0.0233,0.2645,1075.9927,0.149029,29.766,-1738.2400905761,-1749.345117349,-1759.421029362,-1615.5156454101
CC1C2C(O)C2C1C=O,3.3189,75.19,-0.2451,-0.0409,0.2042,1019.9334,0.158606,32.646,-1847.192595719,-1858.734368756,-1869.403276774,-1718.330485024
CCC1(C)OC11COC1,2.1331,78.8,-0.2505,0.066,0.3165,1327.5252,0.17995,35.681,-1967.1867492261,-1979.737556735,-1991.591829254,-1826.118960972
CNc1c[nH]nnc1=O,7.2391,76.0,-0.2095,-0.046,0.1635,1111.0168,0.113888,29.491,-1456.042390677,-1464.294134027,-1472.591058025,-1353.100794245
NC12C(CC1O)C2C#N,3.4338,73.13,-0.2502,0.0291,0.2793,1089.5866,0.136252,32.563,-1674.619463102,-1684.332674913,-1693.815590921,-1558.807029571
CC1COC(C)C11CC1,1.4853,85.06,-0.2364,0.08,0.3164,1193.4974,0.205925,35.965,-2163.9378036131,-2178.5738235291,-2191.614715567,-2009.15204111
CCC1(C)CC(C)C1C,0.095,95.32,-0.2668,0.0761,0.3429,1381.53,0.250714,42.221,-2470.519875743,-2487.6527539701,-2503.065002519,-2290.0307170911
CN=C1NN=CC(N)=C1,3.137,85.17,-0.1904,-0.0358,0.1546,1277.8324,0.137756,32.123,-1648.437277586,-1658.259675963,-1667.742591971,-1532.107776639
CC1(C)OCOC1C#N,3.8931,71.42,-0.2724,0.0137,0.2862,1063.4955,0.146349,33.073,-1760.9188933451,-1771.214433508,-1781.290345521,-1639.026525113
CC1OC=NC1(C)CO,2.1838,74.75,-0.2502,0.0137,0.264,1152.3536,0.170721,34.613,-1888.291297674,-1900.3137426051,-1911.575019119,-1753.1139364031
COC12C=CC3CC1C23,1.0619,79.5,-0.2196,0.0159,0.2355,1042.5966,0.159897,30.337,-1884.0003911321,-1896.161515552,-1906.829796061,-1754.6927490471
C1NC1C12COC1CO2,2.5248,71.57,-0.2421,0.0561,0.2982,1087.466,0.14845,29.281,-1699.385988314,-1710.556903532,-1720.632815545,-1576.705468778
CC1=CC2COC(C1)O2,1.4563,76.38,-0.2363,0.0158,0.2522,1041.6825,0.16134,29.651,-1874.7207880401,-1886.9427808331,-1897.611688851,-1745.0887238021
OC1CNC2C1OC2=N,0.9146,68.5,-0.2429,0.0149,0.2578,1035.437,0.138712,28.98,-1634.817194741,-1645.299732586,-1654.782648594,-1518.051575039
CNC12C3OC1CC23O,0.9774,72.14,-0.2113,0.0692,0.2805,1077.2492,0.146788,32.187,-1691.873450566,-1702.61389461,-1712.689806623,-1569.352318316
CC1CCC2CC2(C)C1,0.2013,92.33,-0.2509,0.0805,0.3314,1305.8413,0.230617,36.999,-2353.105411735,-2369.5775229851,-2383.804407033,-2184.803105372
COC1COCC(O)C1,1.2429,75.5,-0.239,0.0669,0.3058,1415.9181,0.182418,34.885,-1929.4784783981,-1942.251424093,-1954.106324121,-1787.87354244
OCC12CCCC1O2,1.8939,66.76,-0.2575,0.0795,0.337,949.8062,0.154832,28.756,-1710.038581098,-1721.311152774,-1731.387692296,-1589.6854924431
C(C1CC1)C1CCO1,1.6115,75.19,-0.2387,0.0913,0.33,1200.0455,0.177522,29.977,-1868.099940581,-1880.748639494,-1892.011171026,-1735.654125987
CCCOC1CC1(C)C,0.8395,91.5,-0.2388,0.0916,0.3304,1954.0292,0.225936,41.004,-2284.637904745,-2299.765891717,-2313.992148256,-2118.459716347
Cc1ccnc(c1F)C,1.8443,79.04,-0.2441,-0.0192,0.225,1133.6751,0.135271,31.149,-1768.6893372921,-1778.3730561801,-1787.855972188,-1653.9882222001
CC(C)c1noc(=O)o1,4.5648,66.75,-0.2832,-0.0147,0.2685,1266.5649,0.122981,30.492,-1594.9766483311,-1603.879746023,-1612.769038517,-1486.09191416
CC1([NH3+])C(O)C1C([O-])=O,13.997,70.66,-0.1896,-0.0334,0.1562,1135.6626,0.145981,33.758,-1671.7103313781,-1681.9531607851,-1692.0290727981,-1549.586412325
CC1OC2C1NC2=O,4.4194,61.33,-0.2399,0.0095,0.2494,826.4147,0.119166,26.175,-1470.948239463,-1479.91095051,-1488.208502017,-1369.882267432
C1CN=C2NC3C(O1)C23,3.4568,72.75,-0.2263,-0.0138,0.2125,882.4841,0.137933,27.56,-1631.720437826,-1642.6723524031,-1652.155268411,-1514.410140312
CC1OC1C1(CC1)C#N,4.5959,76.89,-0.2701,0.0282,0.2984,1158.916,0.146355,32.969,-1789.5640516861,-1799.9242252761,-1810.000137289,-1668.1291375151
C1C2C3C4C2CCC1N34,1.5254,79.26,-0.2318,0.0897,0.3215,845.4631,0.176557,26.561,-1967.298445828,-1981.3659425901,-1992.627846613,-1829.9844164121
OC(C#N)C1(O)CC1O,5.3905,65.24,-0.271,0.0165,0.2875,1109.977,0.121329,34.76,-1557.6417453581,-1565.818187628,-1574.708107631,-1449.310474125
CC(C)C,0.0897,45.46,-0.3167,0.0843,0.401,355.0621,0.131146,20.273,-1225.228892752,-1234.067357017,-1241.773795046,-1139.228784302
CC#CC(N)C#N,5.0112,62.73,-0.2613,0.0048,0.2661,999.9589,0.100789,27.312,-1298.753494773,-1305.1038858531,-1312.21544535,-1215.6719306821
CCCC#CCOC=O,4.3881,83.26,-0.2649,0.0025,0.2675,2372.4221,0.156351,35.633,-1860.1650892761,-1870.3219499501,-1880.990857968,-1735.4112800041
COC1(C)C(O)C1O,1.6926,63.86,-0.2278,0.0656,0.2934,914.149,0.15129,33.23,-1637.420729582,-1647.7821581901,-1657.8586977121,-1517.3983381701
CC(CC(C)(C)C)C#C,0.5787,94.53,-0.2556,0.0558,0.3114,1505.4627,0.224945,43.625,-2329.690540909,-2344.6578855771,-2358.884769625,-2163.6485219641
CC1C(CC1(C)C)C#C,0.9197,92.71,-0.25,0.053,0.3031,1367.6852,0.203064,39.812,-2198.39620533,-2212.3526329991,-2225.392897528,-2044.3176454701
OC12CC1CC2C#C,0.7787,70.44,-0.2465,0.0463,0.2927,894.9195,0.129206,29.637,-1594.787768122,-1604.2142083201,-1613.104755832,-1487.851449396
CC1CCC=CC2CC12,0.3626,91.51,-0.2236,0.0273,0.2509,1212.9297,0.208314,34.257,-2218.227372257,-2233.3277488331,-2246.368640871,-2063.1190701281
OC1C2CC2OCC1=O,2.4969,67.95,-0.25,-0.0367,0.2133,1012.0361,0.136222,29.901,-1681.0834333111,-1691.321242646,-1700.804158654,-1565.058901738
CC12CC(=O)C1COC2,3.1481,74.84,-0.2382,-0.0239,0.2143,1057.4295,0.159139,31.424,-1873.0271412491,-1884.7929349991,-1895.4612155081,-1744.218368819
CC1(C)NC(C#C)C1=O,2.6092,79.81,-0.2392,-0.0295,0.2097,1227.5708,0.144157,35.682,-1778.171625791,-1788.094425608,-1798.169710112,-1656.918061721
CCOC(C)(C#N)C#N,4.7537,74.09,-0.3049,-0.0277,0.2772,1291.6129,0.132753,35.283,-1694.0559268681,-1702.781439513,-1712.264355521,-1579.8555639581
CC1C2OC1C(C)=C2,1.8888,72.89,-0.2242,0.0114,0.2356,930.3778,0.153587,28.937,-1738.889562391,-1750.238690165,-1760.315229687,-1618.3601437071
CCC12CC1C1CC21O,1.1255,81.76,-0.2055,0.0711,0.2766,1113.8142,0.181362,35.207,-1993.287986081,-2006.4129643251,-2018.267864353,-1851.3253699931
CC1C=CC(O)CC1=O,3.0687,77.64,-0.2414,-0.0189,0.2224,1211.5376,0.159033,33.47,-1881.833602555,-1893.1626500411,-1903.831558059,-1753.501109456
CC(C)(CC#C)C=O,2.2844,73.63,-0.2524,-0.0249,0.2275,1057.678,0.149507,34.47,-1754.021314417,-1764.0382405841,-1774.114780106,-1635.2068778301
CN1N=NC(=N)OC1=O,3.4394,66.81,-0.2838,-0.098,0.1858,1036.6379,0.088954,27.284,-1289.31764194,-1295.967982322,-1303.07891431,-1199.671078691
OC(CCOC=O)C#N,2.7708,67.85,-0.29,-0.0052,0.2848,1863.1514,0.121898,32.943,-1588.3012075891,-1596.34524546,-1605.2351654631,-1481.353593701
C1C(=O)OC(=N1)CC=O,1.2057,63.74,-0.266,-0.0389,0.2271,1403.2515,0.099434,27.999,-1486.5951763781,-1493.9571119661,-1501.661039959,-1391.4616744331
C(=O)n1c(=O)oc(n1)N,4.6713,60.38,-0.2465,-0.0358,0.2107,1095.3379,0.078037,27.203,-1264.059149672,-1269.995384812,-1276.513320795,-1180.419102571
COCC(C)OC=NC,2.3685,84.44,-0.2464,0.0256,0.2721,1769.6966,0.190581,38.719,-1991.2021461651,-2003.6782801031,-2016.126176136,-1844.904070396
COC(=O)C1(O)CC1C,1.5714,73.99,-0.246,0.0069,0.2529,1268.3769,0.156261,36.286,-1823.4608328481,-1833.97662867,-1844.645536688,-1695.792244271
C#CC1CCC2OC12,2.0546,69.67,-0.2525,0.053,0.3055,903.4423,0.130931,27.222,-1612.953526163,-1622.7778070671,-1631.668354579,-1505.723533225
CC(CC=O)C1CC1O,4.2886,79.92,-0.2407,-0.0135,0.2273,1534.2835,0.179526,37.098,-1982.7056743051,-1994.896291648,-2006.751191676,-1842.523928759
O1C2C=CC1C=CC=C2,1.5225,79.58,-0.2222,-0.0324,0.1898,885.8053,0.138997,27.09,-1792.025769493,-1803.0881256541,-1812.571041662,-1675.2199892151
OC1C(=O)NC11COC1,1.2085,65.45,-0.2537,0.0107,0.2645,1115.2876,0.123335,30.503,-1564.82546839,-1573.712250848,-1582.602170851,-1455.98403234
N#CC1CC2NC12,5.5166,57.92,-0.2509,0.0291,0.28,671.3095,0.103559,21.876,-1291.975142555,-1299.851635523,-1306.96319502,-1205.992604357
OC1C(CC1=O)C#C,1.6718,65.12,-0.2497,-0.0364,0.2133,993.8711,0.104349,29.238,-1438.8655868201,-1446.224384863,-1453.928312856,-1345.7068556981
CC1CC1(C)OCC#C,0.9503,84.49,-0.2443,0.0351,0.2794,1401.7392,0.178805,38.378,-2002.4307922111,-2014.6044668111,-2026.459366839,-1862.1568028421
CC(C)C1CC1C,0.115,74.63,-0.2631,0.0867,0.3498,940.6991,0.193625,32.44,-1916.028450492,-1929.2142971091,-1941.070452155,-1779.025038031
C#CC1(CC1)C#CCO,1.4267,85.86,-0.2376,0.0228,0.2604,1657.6567,0.133033,35.395,-1733.291554602,-1742.2009273841,-1751.683843392,-1620.0330827011
N=C1CNC(=O)C(=O)O1,4.2459,62.11,-0.275,-0.072,0.203,1047.1435,0.09015,27.286,-1376.611046439,-1383.419519089,-1390.5304510771,-1286.921812578
C1CC11CCC2OC12,1.8271,71.01,-0.255,0.0936,0.3486,855.7473,0.15547,27.083,-1752.3044497931,-1764.0947163941,-1774.170628407,-1631.3866030381
CCC1OC=NCC1=O,1.7967,72.86,-0.2376,-0.0345,0.203,1177.0042,0.147313,31.575,-1769.3858722821,-1779.826367024,-1789.901651528,-1648.299853115
CN1CC=CC(C1)C#N,4.5673,82.2,-0.2261,-0.0003,0.2257,1184.5349,0.160762,31.89,-1873.91757652,-1885.497627606,-1896.166535624,-1745.088096293
CC1(CCC#N)CC1O,4.5131,80.37,-0.2663,0.039,0.3053,1655.8432,0.169147,36.574,-1928.481994106,-1939.9559961711,-1951.217900194,-1794.3751631891
NC(CCN1CC1)C#N,3.2474,81.23,-0.2401,0.0276,0.2676,1797.4243,0.171089,35.176,-1861.306528147,-1872.925484791,-1884.187388814,-1727.10557088
CC1C2COC1OCC2,2.3252,76.3,-0.2471,0.0786,0.3258,1004.8952,0.185961,30.837,-2000.7082800061,-2014.625174608,-2026.4800746361,-1857.607990101
C1CC=C(C1)C#CC#N,5.9754,98.84,-0.2481,-0.0666,0.1815,1768.6989,0.125701,29.77,-1736.409019314,-1745.4583266031,-1754.348246606,-1628.277295943
COC1C(C)C11CCO1,1.3893,79.58,-0.2109,0.0673,0.2782,1249.6494,0.180428,35.287,-1955.6393286081,-1968.145582978,-1980.000483006,-1814.7095923341
C1C2OC(C12)C1CCO1,0.2476,75.35,-0.2325,0.0655,0.298,1288.4249,0.159574,29.768,-1817.7649336551,-1829.6719169301,-1840.340824948,-1689.243560347
CC1(CO)CC(O1)C#N,3.9729,72.25,-0.2699,-0.0035,0.2664,1222.0621,0.146339,33.665,-1747.230412019,-1757.4644563,-1767.5403683131,-1625.639248107
C#Cc1nc(on1)C#N,3.1634,70.29,-0.2965,-0.0994,0.1971,1223.3754,0.053736,25.244,-1178.232233706,-1182.650524575,-1187.9818410391,-1108.272510314
c1c(onc1O)C(=N)N,1.969,68.28,-0.2432,-0.0413,0.2019,1239.6952,0.101851,29.761,-1405.401159359,-1412.88671422,-1420.590642213,-1308.892157686
CC1C=CC2=C1C=CN2,1.5015,86.41,-0.1759,0.0018,0.1777,1080.7084,0.150541,29.936,-1880.711616463,-1892.0538416381,-1902.129126142,-1757.8899074021
CCC(N)(C#N)C#CC,4.704,85.18,-0.2602,0.0105,0.2707,1502.6464,0.156487,38.456,-1853.689823905,-1863.610741195,-1874.279649213,-1727.5046666041
CCC1CCOC1=NC,2.5859,84.99,-0.2397,0.031,0.2707,1319.206,0.194399,35.464,-2069.0371075071,-2082.3898715181,-2094.837767551,-1921.7005043431
C1CC1C1=CC2OC2C1,2.1713,82.36,-0.2226,0.0064,0.229,1266.5143,0.160263,30.28,-1898.195272221,-1910.2704279081,-1920.939335926,-1769.3789696831
CC1=CC(=O)N(C1)C,4.4373,72.86,-0.2322,-0.0208,0.2114,1013.1957,0.1422,29.349,-1688.3129645,-1698.27153233,-1707.755075847,-1575.026882203
OC1C2CCC(O)CC12,0.8879,77.48,-0.2469,0.0682,0.3151,1152.5804,0.184239,34.008,-1983.4844129741,-1996.7756811031,-2008.630581131,-1841.1440364681
CCCNC(=NC)C=O,3.1351,86.32,-0.2251,-0.0643,0.1608,1911.2081,0.179347,38.357,-1944.6598036351,-1956.2875454051,-1968.142445433,-1805.0415611711
CC1(CO1)C#CC#C,1.7587,81.17,-0.2457,-0.0276,0.2181,1297.6829,0.103983,30.117,-1465.393529795,-1472.6136483491,-1480.318203851,-1372.61946169
c1cnn[nH]1,4.2954,35.66,-0.2641,-0.0023,0.2618,266.8979,0.059084,12.248,-774.4716078,-779.331665005,-783.480127004,-724.274652854
COCC1COCCO1,1.1514,76.44,-0.234,0.0775,0.3115,1546.5296,0.182724,33.509,-1924.3918904441,-1937.287200394,-1949.142100422,-1782.9413217001
CCC1C2CCC1OC2,1.6872,83.85,-0.2334,0.0769,0.3103,1177.7114,0.20886,32.889,-2175.5417000411,-2190.8340943711,-2203.8743589,-2020.0725802371
O=C1CC2C3CC1CN23,1.921,73.75,-0.2399,-0.014,0.2259,918.1504,0.151189,27.235,-1814.7861484321,-1826.6328908431,-1836.708802856,-1691.3300277721
CN=C1OC(C=O)C1O,2.6409,69.17,-0.2579,-0.0648,0.1931,1158.9352,0.121727,31.801,-1565.941806901,-1574.32595465,-1583.215874653,-1458.09873767
CCC(C)(O)C1NC1C,2.5738,85.57,-0.2459,0.066,0.3119,1349.4265,0.215819,40.395,-2169.7215540661,-2184.441660188,-2198.075548231,-2008.607363298
CC1C(C)C11CCO1,1.6215,75.29,-0.2169,0.0743,0.2912,1005.2446,0.175865,32.139,-1870.358972981,-1882.6186163141,-1893.881147846,-1737.7380833761
CCC1(C=O)C2CC1C2,2.7032,83.2,-0.2421,-0.025,0.2171,1154.0058,0.182507,33.377,-2008.9443356311,-2022.123279649,-2033.978179677,-1867.669469407
OC1CC11C2CC1C2=O,1.6631,73.83,-0.2444,0.0081,0.2525,1103.8062,0.134816,30.749,-1693.6593411801,-1703.732115648,-1713.215031656,-1577.977429521
CCCC1C2CC(=O)N12,3.7148,79.02,-0.2435,-0.0094,0.2341,1342.0561,0.170292,33.305,-1918.7976477091,-1930.9317892421,-1942.193693265,-1784.2001047541
C1CC1C(=O)C=O,4.3374,56.36,-0.2475,-0.0936,0.1539,820.7111,0.100024,24.053,-1311.453021915,-1318.579641628,-1325.691828634,-1226.99344806
CCOC1C(C)C1(C)O,1.2255,83.41,-0.2306,0.08,0.3105,1492.9283,0.202002,40.502,-2101.2778924181,-2114.7436080491,-2127.784500087,-1947.679376943
CC1(O)CNC(=O)C=C1,4.2395,75.17,-0.2409,-0.0398,0.2011,1155.4884,0.147663,33.46,-1778.799134791,-1789.2779075821,-1799.353819595,-1656.480687948
CC([NH3+])C(C)(C)C([O-])=O,6.1394,77.67,-0.2433,0.0341,0.2774,1224.4944,0.193004,39.08,-2029.6489950861,-2042.7564030781,-2055.2042991111,-1881.4690198261
c1c(c(co1)N)CC#N,2.2632,71.19,-0.209,0.0082,0.2173,1158.0072,0.113964,30.008,-1586.2869036991,-1594.515429216,-1602.812353214,-1483.957756051
CCN=c1[nH]nnn1C,1.1242,77.47,-0.2075,-0.0125,0.195,1295.4122,0.147178,33.011,-1637.248164607,-1647.197319802,-1657.272604306,-1515.846508413
C1OC2C1C21CN=CO1,2.1395,68.4,-0.2303,0.0172,0.2475,1024.954,0.125489,26.671,-1595.795547576,-1605.6524589481,-1614.541751442,-1485.965784851
CC1(CC1)C2(CC2)O,1.3061,74.59,-0.2417,0.0745,0.3162,945.3304,0.175867,33.365,-1870.418586336,-1882.9179381071,-1894.180469639,-1737.2812568241
OC(CC1CCO1)C=O,2.9951,73.59,-0.2495,-0.0357,0.2138,1571.4116,0.157446,33.09,-1802.6476143361,-1813.6534946871,-1824.322402705,-1675.199281418
CC1N2CC3C1(O)C23C,1.9377,79.06,-0.2129,0.0716,0.2845,1058.6734,0.170008,34.185,-1881.280139617,-1893.5328803511,-1904.794156865,-1745.597006092
C1CC=CC=CC=CC1,0.5289,96.13,-0.2028,-0.0415,0.1613,1158.4733,0.185757,32.321,-2094.8283549161,-2108.4509477971,-2120.305847825,-1952.6963113981
C1C2COC=NCC1O2,1.6672,72.72,-0.2238,0.0019,0.2257,909.1693,0.149949,28.061,-1722.2975969221,-1734.004404826,-1744.080316839,-1598.498228839
OCCOC1C2COC12,3.1361,71.59,-0.2421,0.0641,0.3062,1205.9703,0.159039,31.668,-1765.6992569071,-1777.27491543,-1787.9431959391,-1637.103837537
NCC1(CNC=N1)C#N,5.2579,73.47,-0.2361,-0.0012,0.2349,1091.9443,0.138303,31.7,-1650.715135256,-1660.428974576,-1669.911890584,-1534.816105483
O=C1COCC2CN2C1,3.6802,72.5,-0.2373,-0.0306,0.2067,1088.8372,0.148705,29.744,-1731.5916327211,-1742.748742741,-1752.824654754,-1608.780591313
CC1CN1C1=CC=NN1,3.3113,78.8,-0.2073,0.0321,0.2394,1161.6737,0.149614,30.557,-1748.6046567291,-1759.5320984551,-1769.607382959,-1626.109879857
CCC1(C)CCC1O,1.2452,77.75,-0.2514,0.0781,0.3296,1043.4311,0.198927,35.638,-2011.569205778,-2025.2093689111,-2037.657892453,-1865.663323134
CC1C2COCC1C2O,1.3411,77.53,-0.2412,0.0775,0.3187,1065.0129,0.183744,33.11,-1976.1425576741,-1989.470848834,-2001.325748862,-1833.97035358
CC1(C)C2C3CC2(O)C13,1.3151,82.98,-0.2515,0.078,0.3295,1086.8142,0.181196,34.769,-1996.309441916,-2009.5963174821,-2021.45121751,-1853.8994119111
C#Cc1c[nH]nc1O,2.4563,65.34,-0.2174,0.0009,0.2183,871.4974,0.084691,26.183,-1283.528871415,-1289.859809716,-1296.378373208,-1202.273986023
Cn1c(cc(=O)cn1)O,5.4078,73.37,-0.2222,-0.0338,0.1884,1120.3147,0.113341,29.573,-1532.10714913,-1540.433566051,-1548.730490049,-1429.202575729
c1c([nH]cn1)COC=O,6.207,68.4,-0.2351,-0.004,0.2311,1361.5539,0.11373,28.087,-1544.5242972221,-1552.775413063,-1561.072337061,-1442.8759968391
N=C1OCC1OCC#C,1.6052,73.06,-0.2583,0.0047,0.263,1447.723,0.122297,31.517,-1586.504021813,-1595.157998432,-1604.047290926,-1478.483995044
CCOC1CC11CCC1,1.0299,87.37,-0.2314,0.0777,0.3091,1465.7018,0.204642,36.209,-2143.686833165,-2158.033571432,-2171.07446347,-1989.741305213
CC#CC1=CC2NC2C1,1.3048,93.19,-0.2114,-0.0143,0.1971,1587.889,0.148082,31.632,-1831.0844396891,-1841.6611038841,-1851.737015897,-1710.5148604291
CC1=Cc2c(cn[nH]2)C1,2.8677,83.67,-0.1996,-0.0115,0.1881,1180.9939,0.138971,28.777,-1761.9536556861,-1772.4349385131,-1781.917227012,-1645.5519912041
C#CCn1cnc(n1)O,2.9905,68.93,-0.2354,0.0092,0.2446,1306.3232,0.10153,28.946,-1444.140427474,-1451.5519362731,-1459.255864266,-1348.506173347
C1CC(C1)C2OCCO2,0.9277,78.82,-0.2491,0.0907,0.3398,1341.818,0.183819,31.474,-1980.3198850871,-1993.58354282,-2005.4384428481,-1839.206288676
CN1CC1(CO)C1CO1,1.0416,75.33,-0.2258,0.0664,0.2922,1250.6346,0.169199,35.248,-1830.6577335691,-1842.409722121,-1853.671626144,-1695.950376539
OCC12NC1CC21CC1,2.3318,79.16,-0.2212,0.0572,0.2784,1165.2403,0.171271,33.313,-1882.606066134,-1895.035764406,-1906.297668429,-1747.036511738
CC([NH3+])(CC#N)C([O-])=O,2.2953,68.1,-0.2707,-0.0021,0.2686,1227.9562,0.135022,34.409,-1672.921423748,-1682.0673674231,-1691.5502834311,-1557.8500783461
C1CCCNC(=O)CC1,3.6891,82.07,-0.2336,0.0334,0.267,1195.1847,0.197836,33.575,-2083.3825907561,-2097.583746935,-2110.031642968,-1934.5129831051
C1CC11COC2CCC12,1.4075,81.37,-0.2401,0.0771,0.3172,1088.7137,0.18453,31.074,-2026.384065759,-2040.1967938671,-2052.051693895,-1884.101420081
Cc1ccnn1C,2.6165,63.26,-0.228,0.0294,0.2575,692.9022,0.126405,24.677,-1458.888771501,-1467.83140226,-1476.129581276,-1360.430726874
CC#CC(=O)C(C)C,3.4346,78.9,-0.2496,-0.0443,0.2054,1345.3278,0.150267,34.102,-1765.5543023281,-1775.190330532,-1785.266870054,-1648.600429926
CC1C(O)C1(O)CC#C,1.9908,77.74,-0.2316,0.033,0.2647,1295.7059,0.155736,37.42,-1828.0554537461,-1838.605135054,-1849.274043072,-1700.468441339
CC12C3CC1CC(O)C23,1.1359,81.61,-0.2408,0.0816,0.3224,1076.6079,0.183814,32.834,-2029.0955321481,-2042.6315287871,-2054.485801306,-1886.7281727551
CC1NC11CC2CC12O,2.4975,79.73,-0.2255,0.0622,0.2877,1161.0127,0.170182,34.293,-1890.45243867,-1902.7032968771,-1913.9652009,-1754.934340012
OCC1C2OCCOC12,2.6901,70.54,-0.2347,0.0642,0.2988,1065.5671,0.160635,31.026,-1784.3977700891,-1796.162308821,-1806.831216839,-1655.4271003371
CC1NCC(=O)OC1=N,3.5525,71.21,-0.253,-0.0179,0.2351,1154.2313,0.136746,30.795,-1664.3107452501,-1674.2460952471,-1683.7290112551,-1548.402930351
COC1CC(=O)C1(C)C,2.8416,79.88,-0.2346,-0.018,0.2166,1279.1403,0.178842,37.426,-1990.8005404051,-2002.962919843,-2014.817819871,-1850.0847847
CC(O)C(=O)C(C)CO,2.4511,75.38,-0.2591,-0.0273,0.2319,1500.9431,0.178985,39.226,-1946.5260154011,-1958.1951727651,-1970.0500727931,-1806.848159582
CC1C2N3CC2(CO)C13,2.9288,79.86,-0.2225,0.0635,0.286,1144.7234,0.170488,32.774,-1860.715414669,-1873.1444854321,-1884.406389455,-1725.216141281
CC1NC1CC(O)C#C,3.7289,81.74,-0.2426,0.0498,0.2923,1430.1721,0.169785,36.093,-1886.952820977,-1898.7154771821,-1909.977381205,-1752.498977583
CC1C=CC(=NO)C1=O,3.0375,78.84,-0.242,-0.0698,0.1722,1214.3833,0.123608,31.071,-1619.881853032,-1628.833268917,-1637.72318892,-1510.9895887531
COc1ncc2n1CC2,2.5514,76.97,-0.1922,0.059,0.2512,1177.3723,0.13793,28.92,-1685.905839976,-1695.988654588,-1705.471570596,-1570.25342124
CC12CC(O1)(C#N)C2=O,5.2039,69.78,-0.2772,-0.0387,0.2385,1085.7091,0.098556,29.693,-1473.9621651901,-1481.282685184,-1488.985985668,-1378.130245728
O=C1NC2C3OC1C23,4.3604,56.6,-0.23,0.0041,0.2341,682.1206,0.097679,22.132,-1335.20110002,-1343.325459043,-1350.436391031,-1246.369043453
CCC1C2C3OC2C13,2.0316,71.03,-0.2294,0.0756,0.305,1000.7539,0.153576,27.387,-1703.245796173,-1714.8264747681,-1724.90301429,-1582.811131348
CC(C)(CC=O)C=O,0.3562,69.4,-0.2522,-0.0422,0.21,1086.841,0.149555,33.246,-1726.4165659981,-1736.393331589,-1746.469871111,-1608.014402824
c1c(coc1N(=O)=O)N,6.1326,69.69,-0.23,-0.0829,0.1472,1198.2209,0.08949,27.677,-1297.164641985,-1303.986292324,-1311.097224312,-1207.221266979
COC1C2C3NC3C12,2.2867,67.71,-0.1989,0.0665,0.2654,840.0447,0.141731,27.652,-1576.0409367471,-1586.5937556,-1596.077299117,-1462.196998949
CC1C2(C)CC=CC12C,0.1737,90.84,-0.2193,0.0244,0.2437,1121.4437,0.205053,37.152,-2224.0249279081,-2238.5335634971,-2251.574455535,-2069.0885632451
CC1(C)CCC1C#C,0.7184,80.97,-0.2514,0.0482,0.2996,1001.1946,0.175154,34.162,-1920.0827861411,-1932.287836191,-1943.550367723,-1787.373417767
CC1(CCCO1)C,1.4135,66.79,-0.2381,0.0787,0.3168,749.0613,0.171716,28.7,-1751.818757827,-1763.9591744501,-1774.629337486,-1627.2293559131
N=C1NC(=O)CC11CC1,0.9504,75.66,-0.2552,-0.0052,0.25,1115.0076,0.137837,29.96,-1722.847922315,-1733.107066956,-1742.589982964,-1606.841588503
C1NC11C2C3CC1OC23,1.931,73.7,-0.2274,0.0825,0.31,907.1098,0.151078,27.013,-1777.621927907,-1789.6431178201,-1799.718402324,-1653.841385094
CC(=NO)C1NC1C=O,3.4999,73.74,-0.2434,-0.0168,0.2266,1309.977,0.133262,33.725,-1599.794034924,-1608.883502789,-1618.366418797,-1485.465032669
CC(OC(C)C=O)C=O,1.4638,73.42,-0.258,-0.0418,0.2162,1627.1871,0.153372,36.568,-1816.3078577571,-1826.4239303461,-1837.092838364,-1690.2124342431
NC1=NC(=N)C=NC=N1,3.2025,74.78,-0.2415,-0.0778,0.1637,999.6569,0.10346,28.183,-1419.190669634,-1426.951073437,-1434.65500143,-1322.115027334
C1CN1C1CCOC1,2.2624,71.56,-0.2378,0.0825,0.3203,1011.8155,0.166986,28.107,-1756.225753534,-1768.3460898691,-1779.015625396,-1629.84167588
CC12OCC3CC1C23C,1.5854,81.85,-0.2182,0.0887,0.3069,1013.7657,0.182957,32.968,-2029.060391644,-2042.52924482,-2054.384144848,-1886.608318536
c1nc(c(c(n1)O)O)N,1.9435,68.25,-0.2112,0.0032,0.2144,1024.1434,0.103221,29.793,-1450.348374011,-1457.971980852,-1465.675908845,-1353.244493806
CC1COCC2CN12,1.2763,70.72,-0.2177,0.0784,0.2961,886.8608,0.16726,28.639,-1757.4964592591,-1769.798773204,-1780.468308731,-1629.974080279
CC(C#CC=O)C1CO1,3.9459,79.51,-0.2667,-0.0624,0.2043,1526.1935,0.132982,33.082,-1707.0384605691,-1716.021251904,-1725.504167912,-1593.846504622
CCCC1CC(=O)C=C1,3.7846,86.44,-0.2345,-0.0429,0.1916,1689.9432,0.182489,34.198,-2067.714318535,-2080.5399749861,-2092.394875014,-1927.1378698281
C1CC1(CCCC=O)O,1.6578,80.55,-0.2499,-0.022,0.2279,1947.5541,0.179481,36.893,-1983.8496232121,-1996.0440056091,-2007.898905637,-1844.018655197
CN1CC(O)C11CC1O,1.4681,76.28,-0.2,0.0674,0.2674,1170.8036,0.168981,35.842,-1837.728504981,-1849.543871942,-1860.805775965,-1702.571223998
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CC1(COCC=C1)C,1.1506,76.64,-0.2431,0.0232,0.2663,934.084,0.177305,31.557,-1896.1765757681,-1908.8949281801,-1920.157459712,-1762.576144614
Cc1c(c[nH]n1)C=O,2.4784,66.23,-0.2463,-0.0421,0.2042,929.5453,0.108411,25.92,-1441.282123979,-1449.163637019,-1456.868192521,-1347.217269861
OC12CC3C1COC23,0.819,63.44,-0.2303,0.072,0.3023,731.2433,0.132002,25.259,-1557.545736481,-1567.868259531,-1576.758807043,-1449.32616185
OCCC(O)CCC#C,1.0959,81.97,-0.2546,0.0589,0.3135,2135.0623,0.179032,39.588,-1962.486079307,-1974.143314,-1985.998214028,-1822.942510414
CC(O)C12CCCC1N2,2.2962,80.98,-0.2378,0.0717,0.3095,1228.7161,0.195278,35.297,-2048.3449982321,-2062.1847092271,-2074.63260526,-1899.860681107
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c1[nH]c2c(n1)c(n[nH]2)N,3.9693,69.76,-0.1952,0.0223,0.2175,983.9534,0.105436,27.552,-1417.311907688,-1425.344022888,-1433.047950881,-1319.684684977
CC1(C)C2C(O)CC12O,1.3927,78.95,-0.2383,0.0693,0.3076,1149.15,0.180102,37.771,-1966.7154899671,-1979.229901954,-1991.0848019821,-1824.9179087461
O=CC1C2C3C=CC1C23,3.0243,75.86,-0.2271,-0.0239,0.2032,1003.7765,0.137023,27.707,-1770.986020232,-1781.6982263711,-1791.181142379,-1655.209982223
N=C1OCC11CC=CC1,2.3755,77.47,-0.2479,0.0173,0.2652,1087.8219,0.149277,29.449,-1808.005913687,-1819.197536702,-1829.273448715,-1685.58957544
CC12COCC(O)C1O2,1.775,71.12,-0.249,0.0611,0.3102,1121.3389,0.158815,32.892,-1800.1193805751,-1811.6291506531,-1822.298058671,-1670.9152774751
CCN1CC(O)C1=NC,2.0019,84.32,-0.2075,0.0285,0.236,1372.7621,0.181014,36.927,-1930.8031498971,-1942.846930134,-1954.701830162,-1790.719923264
OC1(CCC11CC1)C=O,2.2865,76.47,-0.2596,-0.0344,0.2252,1092.7638,0.15779,33.304,-1853.8586238261,-1865.3081530401,-1875.977061058,-1725.216141281
COCC1COC1=NC,1.4631,78.76,-0.2472,0.0257,0.273,1394.4721,0.169482,34.562,-1861.5092135541,-1872.966900385,-1884.228176899,-1727.6816241421
CCC(C)C1CC(=N)O1,2.8825,84.09,-0.2582,0.0303,0.2885,1524.1301,0.193291,36.445,-2059.7813497571,-2073.1209360791,-2085.568204603,-1912.4027034901
OC1CCC1=O,2.1771,46.67,-0.2509,-0.0284,0.2226,517.5463,0.095379,21.28,-1161.27443049,-1168.129966315,-1174.649157316,-1084.476114016
C1CC12CC(=CN2)C=O,5.4205,85.15,-0.2019,-0.0276,0.1743,1304.1982,0.148025,31.287,-1808.375516488,-1819.2295396611,-1829.305451674,-1686.262892597
C1OC2CC1C=C2,1.4993,59.96,-0.2368,0.0098,0.2466,547.0879,0.128515,20.832,-1484.263352934,-1494.465394256,-1502.763573272,-1384.430436088
CCOC(=O)C#CC,2.3544,73.24,-0.2622,-0.0282,0.234,1506.5802,0.127548,31.452,-1594.505389072,-1602.666143617,-1611.556691129,-1492.04069948
FC1=CNC(=N)N=C1,2.9856,61.88,-0.209,-0.0626,0.1464,872.1918,0.085662,23.5,-1238.749201666,-1245.516886231,-1252.035449723,-1157.072002717
COC(C#C)C(C)C#C,1.1748,83.92,-0.259,0.0294,0.2884,1327.5714,0.154545,38.413,-1862.0432237131,-1872.2195371661,-1882.888445184,-1735.1709440571
NC1CCC1(N)C#N,5.9388,68.6,-0.2425,0.0306,0.2731,921.8371,0.143181,31.406,-1596.336460334,-1606.129993297,-1615.613536814,-1482.698972997
CC1=[NH+]C(CN1)C([O-])=O,10.2569,72.63,-0.1962,-0.0456,0.1506,1140.2756,0.135537,31.229,-1662.832334046,-1672.4150239851,-1681.897939993,-1547.740280847
C1CN=C(OC1)NC=O,4.7765,72.86,-0.2374,-0.0019,0.2355,1285.2582,0.137675,29.807,-1665.177335179,-1675.115822721,-1684.598738729,-1549.581392253
N=C1NN=NC=C1C#C,0.8561,80.52,-0.2355,-0.0895,0.1461,1064.9059,0.089997,27.897,-1356.2979526,-1363.203689145,-1370.314621133,-1266.26296128
C#CCOc1cnoc1,3.4827,70.21,-0.2406,-0.0137,0.2269,1488.101,0.099612,28.688,-1456.8537598141,-1464.2797013201,-1471.9836293131,-1361.479294413
c1c2n(nc1O)CC=C2,2.5864,75.41,-0.2062,-0.0266,0.1796,1077.2334,0.115716,26.729,-1584.155883135,-1593.256646162,-1601.55357016,-1480.503319006
C1C2C3C4COC13C24,1.4072,67.64,-0.2297,0.0894,0.3191,683.3857,0.132703,22.841,-1573.18388827,-1584.0793270371,-1592.969874549,-1464.6066335091
CCCC#CC#C,1.3471,79.35,-0.2398,-0.0084,0.2314,1383.0279,0.122892,29.032,-1512.144832822,-1520.2823695341,-1528.58054855,-1415.227950299
O=C1C2C3C(C#N)N2C13,3.2441,68.04,-0.2767,-0.0503,0.2264,1081.193,0.089416,25.308,-1385.4463731591,-1392.7825808781,-1399.893512866,-1295.3956941141
CC1(CC(=O)N1)C=O,1.5338,63.14,-0.2584,-0.0414,0.217,971.524,0.116833,28.953,-1496.971037693,-1505.254784002,-1513.551708,-1396.9015499541
CCc1cncnc1N,3.8179,81.42,-0.2306,-0.0149,0.2157,1172.2996,0.150348,31.682,-1799.672594167,-1810.4350010261,-1820.510913039,-1677.046667914
CC1C2CC3=CCC1C23,0.7707,87.23,-0.212,0.004,0.216,948.835,0.184698,30.667,-2060.919023574,-2075.0072281331,-2086.861500652,-1918.0703647781
COC=NC(C)C#CC,3.2349,88.27,-0.2416,0.0246,0.2663,1771.9128,0.167029,38.153,-1908.460691952,-1919.0091182421,-1930.270394756,-1776.858876963
CC1(C)CN2CC12,1.647,66.82,-0.229,0.0814,0.3104,711.3698,0.160172,27.458,-1651.638828504,-1663.2521375671,-1673.329304598,-1532.8570223851
C#CC1CC=C2CCC12,0.4994,87.11,-0.2276,0.0166,0.2442,1090.722,0.159797,31.665,-1933.1381108861,-1945.0187387831,-1955.687646801,-1804.520101192
COC1(CCC1)C#C,0.9857,73.68,-0.253,0.0357,0.2888,951.589,0.151791,31.848,-1727.782653091,-1738.404497934,-1748.481037456,-1608.224618339
CC1(N)C=CCOC1=O,3.9812,73.36,-0.2417,0.0026,0.2444,1037.4686,0.147651,32.939,-1770.5335862431,-1781.038714412,-1791.114626425,-1648.407157154
O=CCC1(CCO1)C=O,4.1624,69.22,-0.2529,-0.0484,0.2045,1207.113,0.132453,31.892,-1681.2371730161,-1690.501715892,-1699.9846319,-1567.154154289
N#CCN1C2C3CC1C23,4.4628,75.61,-0.2322,0.0244,0.2567,1113.9197,0.137216,28.185,-1698.675648126,-1709.241644668,-1718.724560676,-1582.723280088
CC1C2C3N1C3(C)C2C,1.5604,86.0,-0.2296,0.0891,0.3187,1151.8681,0.193577,35.067,-2071.46368481,-2085.4144648981,-2097.862360931,-1922.7026362161
OCC12NCC1(O)C2O,3.8295,68.56,-0.2187,0.0458,0.2645,1120.9895,0.146782,34.135,-1654.8642247641,-1665.1716875981,-1675.246972102,-1532.63425669
CC1(C)C2(O)CC1(O)C2,2.2625,78.55,-0.2416,0.0688,0.3105,1080.4579,0.180077,37.777,-1955.451075908,-1967.947917643,-1979.8028176711,-1813.925206084
CC12CC3(C)C1COC23,1.4738,82.32,-0.2282,0.0938,0.322,1039.3752,0.182748,32.828,-2021.9726774891,-2035.4622384621,-2047.316510981,-1879.530017016
CN=CNc1[nH]ncn1,4.3098,76.97,-0.2236,-0.0071,0.2165,1349.2854,0.127083,29.264,-1552.041855042,-1561.199721388,-1570.089641391,-1442.264175564
COC12CCC1C2(C)C,0.9275,86.04,-0.2296,0.0808,0.3104,1182.7733,0.204044,37.714,-2142.4117348771,-2156.6524241231,-2169.692688652,-1987.754611719
CC1(O)C[NH2+]C1C([O-])=O,3.7571,67.68,-0.2505,0.0121,0.2626,1114.1423,0.147059,33.391,-1711.0884036551,-1721.4943854021,-1731.570297415,-1588.845257892
COC1CC(=O)C=C1,3.9257,68.43,-0.2404,-0.0503,0.1901,1069.5725,0.130081,27.738,-1599.718106335,-1609.105013466,-1617.995560978,-1493.1658231171
N#CC12CC3C1CC23,4.2327,70.49,-0.2983,0.0208,0.3191,798.9671,0.120621,24.16,-1540.033842818,-1549.535584096,-1557.832508094,-1438.817896136
OCC1CCOC1,1.7937,59.79,-0.2474,0.076,0.3234,805.2617,0.149763,25.963,-1560.273518104,-1570.8514373171,-1580.334980834,-1448.9659716841
O=CC12C3CC1C=CC23,3.1407,78.21,-0.2327,-0.0236,0.2091,978.6979,0.137321,27.739,-1778.4408271521,-1789.200096466,-1798.683012474,-1662.264438401
CC1(C)OC1C1CCO1,1.6058,79.37,-0.2462,0.0743,0.3205,1302.0267,0.180708,34.91,-1968.0075309981,-1980.705803122,-1992.560075641,-1826.897699641
OC(CC#C)C#N,2.8469,56.6,-0.2811,0.0024,0.2835,879.0547,0.087935,26.433,-1230.8563934641,-1236.743055393,-1243.262246394,-1152.949896096
OC1CC1OCCC#N,3.6248,73.56,-0.2429,0.0267,0.2696,1716.2302,0.145855,33.839,-1736.3688587381,-1746.3751172521,-1756.451029265,-1615.606006706
C(=O)c1[nH]c(c(n1)N)N,6.1896,79.9,-0.1991,-0.0437,0.1554,1265.9648,0.113933,31.311,-1492.865246306,-1500.795705048,-1509.092629046,-1389.973223085
FC(F)(F)C1CN1,1.23,39.65,-0.2713,0.0825,0.3538,638.1165,0.075851,21.872,-1025.384846504,-1031.299746338,-1037.225941334,-953.087024578
[O-]C(=O)C1=CNC(=[NH2+])N1,13.5434,66.88,-0.19,-0.0151,0.1749,1209.3307,0.101766,29.606,-1428.8925862831,-1436.2695820871,-1443.97351008,-1332.5235191171
CC12CN1CCOC2,0.4193,71.13,-0.2183,0.0885,0.3068,873.9614,0.166997,28.93,-1760.814726851,-1773.0775077291,-1783.747043256,-1633.2804252
OC1C(O)C1C#CC=O,5.6477,77.19,-0.2485,-0.0551,0.1934,1538.0773,0.109571,32.632,-1525.7699357391,-1533.173286921,-1541.470210919,-1424.971282542
CC1CN1C1=NC=NO1,3.3069,71.57,-0.2448,-0.0084,0.2364,1098.5846,0.125288,28.147,-1564.031041996,-1573.421714181,-1582.311634184,-1454.503738609
CCn1cc(nc1O)O,2.1045,70.88,-0.1821,0.0552,0.2373,1244.4926,0.13627,32.972,-1668.0544639441,-1677.5386349701,-1687.020923469,-1552.966803308
C1COC(=O)NC(=O)N1,5.1055,63.59,-0.2684,0.0051,0.2735,1075.9899,0.115526,28.098,-1513.308862017,-1521.799686296,-1530.096610294,-1410.385463346
CC1N2CC2(C#C)C1=O,2.0565,78.62,-0.2423,-0.0294,0.2129,1140.8648,0.12202,31.962,-1637.5481139091,-1646.4054034441,-1655.295323447,-1528.776958867
CCC1C(C)C1C(C)O,1.4173,89.41,-0.2518,0.0739,0.3257,1523.0182,0.226668,41.643,-2285.6896098291,-2300.7630035181,-2314.989887566,-2119.3520341451
CCOC1CCCCO1,1.3853,83.57,-0.246,0.0913,0.3373,1587.0224,0.206536,35.211,-2123.598387548,-2138.1622439291,-2151.202508458,-1969.070531244
CCC12OCC1C2C=O,3.5391,77.22,-0.2328,-0.0198,0.213,1230.3834,0.157538,32.941,-1843.4877825831,-1854.722703719,-1865.391611737,-1715.432648462
Cc1cc(n[nH]1)NC,1.8673,72.41,-0.1858,0.0358,0.2217,1100.6186,0.143409,30.111,-1618.278567537,-1628.04072505,-1637.523641058,-1505.384678365
OC(COC=O)CC#C,4.7844,72.32,-0.2718,0.013,0.2848,1669.946,0.132472,34.816,-1675.101390014,-1683.967464675,-1693.450380683,-1561.158933303
OCC(=O)NCC1CO1,3.6814,70.69,-0.2573,0.0177,0.275,1785.7526,0.14636,33.417,-1700.081268286,-1710.040463625,-1720.116375638,-1579.58448007
CC1(CCO)NC1C#N,6.1427,77.47,-0.2617,0.0243,0.2861,1409.0745,0.158198,35.486,-1806.2965791711,-1817.0207079811,-1827.6896159991,-1678.3914197011
c1c2c([nH]n1)CCO2,3.51,62.88,-0.2005,0.02,0.2205,790.967,0.111207,22.978,-1415.1325689311,-1423.777132915,-1431.481688417,-1320.118921205
CC1C2OCC2C1(C)C,1.6719,84.63,-0.2381,0.0761,0.3142,1126.3912,0.20507,36.256,-2147.9457367481,-2162.569206484,-2175.610098522,-1992.951013748
C1CC23C1CC1C2CC31,0.1486,86.71,-0.2556,0.0936,0.3493,972.1826,0.185966,28.84,-2047.1219831911,-2061.6707793561,-2073.525679384,-1903.847245784
CCC#CC1CC2NC12,1.5006,89.8,-0.2247,0.0554,0.2801,1785.5196,0.170909,33.739,-1932.6681066451,-1944.6422333831,-1955.904137406,-1799.1768620571
O=CC1OC2CCC=C12,3.0438,75.45,-0.2479,-0.039,0.2089,1166.6537,0.135669,29.013,-1718.84127735,-1729.06339896,-1738.545687459,-1603.389033985
CC1CC23CCCC12N3,1.5038,84.92,-0.222,0.0829,0.305,1081.2007,0.196867,32.596,-2084.857236906,-2099.4637638991,-2111.911659932,-1935.4586391681
CN1CC(C)(C#N)C1=O,5.5965,75.57,-0.2651,0.0039,0.2689,1166.958,0.135034,32.942,-1714.444321787,-1723.63544611,-1733.118362118,-1599.531736162
Cc1coc(nc1=O)C,4.7118,74.41,-0.2454,-0.0376,0.2078,1172.9503,0.123693,30.607,-1668.3732385161,-1677.265668555,-1686.155588558,-1559.567570479
CC1=CCC(O)C(=O)C1,1.4959,78.16,-0.2327,-0.0199,0.2128,1178.0483,0.158602,33.676,-1884.1064401531,-1895.3652066311,-1906.034114649,-1755.773319545
CCC1CCC1C(C)C,0.0565,96.15,-0.2767,0.0794,0.356,1574.4057,0.251486,41.063,-2469.7900827761,-2487.0057921911,-2502.418668249,-2289.5651054131
CC(C#N)C(C)C1CC1,3.857,85.97,-0.2836,0.0395,0.3231,1368.4351,0.193077,37.513,-2110.447053926,-2123.62223289,-2136.070128923,-1963.254777832
C(=N)N(C=N)C(=O)C#N,4.5273,70.14,-0.2874,-0.0869,0.2005,1147.0006,0.088855,29.517,-1354.499511806,-1360.625882173,-1367.736814161,-1265.533795822
CCc1cc(oc1)CC,0.5789,87.27,-0.2074,0.0267,0.234,1613.8923,0.182303,34.993,-2068.1667525241,-2080.7959986581,-2092.650898686,-1927.7277282881
CC([NH3+])C1=COC([O-])=N1,6.0914,70.79,-0.2116,0.0244,0.236,1277.7181,0.136919,32.174,-1671.4957233001,-1681.1907373501,-1690.6736533581,-1555.7811811731
CC1(O)CC=CC1O,1.6086,68.02,-0.2406,0.0089,0.2496,872.4722,0.153101,31.66,-1716.991380818,-1727.923842616,-1738.000382138,-1596.598131587
CN(C)C(=O)NCC#C,3.6301,80.18,-0.2328,0.0378,0.2706,1532.0011,0.156938,37.239,-1810.603800947,-1820.70481332,-1831.373721338,-1684.119949362
CC1NC1(C)C(O)C#C,2.1413,81.52,-0.237,0.0245,0.2615,1304.4305,0.167587,38.563,-1889.054976127,-1900.2164787101,-1911.477755224,-1754.977638133
CN(C)C1COC1C=O,2.9813,75.89,-0.2291,-0.0331,0.196,1227.701,0.168732,34.488,-1852.6795344151,-1864.455368309,-1875.717272332,-1717.826595297
CC(C)C(=O)C(=O)N,1.126,65.19,-0.2382,-0.0623,0.1759,1044.5689,0.140188,33.016,-1638.4780822471,-1647.74450765,-1657.227423658,-1525.906732701
CCC(C#N)C(F)(F)F,3.5937,58.34,-0.3374,0.015,0.3524,1187.5967,0.107917,31.995,-1483.0874010681,-1490.6620622071,-1498.9589862051,-1381.8306663011
N=C1NC=CN=C1C=O,7.1181,77.84,-0.2227,-0.0888,0.1339,1088.301,0.102436,27.602,-1471.996807002,-1479.738385535,-1487.442313528,-1375.668527921
NC(C#N)C1=NON=C1,2.1088,62.74,-0.2868,-0.0657,0.2212,1145.8947,0.089941,27.504,-1311.880355544,-1318.501203003,-1325.612134991,-1222.627867947
CCN1CC1COC=O,2.8416,77.7,-0.2324,0.0008,0.2331,1519.6058,0.169041,34.607,-1866.339150327,-1877.895356071,-1889.156632585,-1732.660280548
C1CN2C(=C1)CCC2=O,3.313,80.67,-0.2012,0.017,0.2182,1096.2902,0.150488,28.882,-1842.8684312001,-1853.966555374,-1864.042467387,-1721.0563841201
C#CCC1OCCC=C1,1.786,83.92,-0.2462,0.0148,0.261,1366.313,0.158974,32.897,-1895.4310950761,-1906.898822051,-1917.56710256,-1767.2567342451
OCC1(C=O)C2CN1C2,2.6191,72.32,-0.2492,-0.0374,0.2118,1045.8353,0.147564,30.949,-1690.5299537971,-1701.410959857,-1711.486244361,-1568.0747099921
CC(C=O)C12CCC1N2,3.158,79.35,-0.2461,-0.0231,0.223,1236.5523,0.169906,33.565,-1907.0513067381,-1919.076261705,-1930.338165728,-1772.786343553
Cc1cnc([nH]1)NC=O,0.447,76.49,-0.2024,-0.0094,0.193,1251.7556,0.126269,29.891,-1628.965045807,-1638.0614162711,-1646.951336274,-1519.55696913
C1C2CCN=C3OCC123,4.0177,76.27,-0.2385,0.0246,0.2632,978.969,0.15072,28.198,-1791.642361494,-1803.2983411691,-1813.374253182,-1668.210086176
C1C2OC2C2=NC=CN12,4.0371,70.4,-0.2214,0.0094,0.2308,932.2185,0.116443,24.528,-1575.0105669691,-1584.498503049,-1592.795427047,-1471.0103628541
OCCC1C2CC1C2,1.3187,75.79,-0.2625,0.0809,0.3433,1228.9303,0.17823,29.853,-1850.504588221,-1863.348442433,-1874.610973965,-1717.5636690261
C(=O)c1noc(=O)o1,2.19,47.61,-0.311,-0.1185,0.1924,891.0125,0.047506,21.145,-1003.4791348231,-1007.564845922,-1012.304421399,-941.857751023
CN(C=O)C1C2COC12,4.0934,72.61,-0.2376,0.0256,0.2632,1135.8924,0.147385,30.897,-1729.936263979,-1740.61583965,-1750.691124154,-1607.887646006
CC1C2COC2C11CN1,2.821,78.3,-0.2345,0.0633,0.2978,1066.4881,0.171641,31.683,-1884.7464993331,-1897.40523839,-1908.667142413,-1749.065875844
C1OC2C3OC3CCC12,2.9942,73.58,-0.2428,0.0683,0.3111,1000.0155,0.1621,28.271,-1845.8986721611,-1858.3095451631,-1868.978453181,-1716.414700047
CCCC1(O)CCC1=O,1.9484,79.16,-0.2459,-0.0282,0.2177,1368.1721,0.179827,37.051,-1996.0665959331,-2008.326866775,-2020.181766803,-1855.4832446271
O=C1C2NC3C2NC13,3.1577,60.26,-0.2172,-0.0202,0.197,674.5906,0.110434,22.151,-1373.197397479,-1382.2479597861,-1389.952515288,-1277.613344072
OCCCC12CC1OC2,2.732,79.08,-0.2295,0.0741,0.3036,1772.6627,0.181474,34.662,-1953.6513800961,-1966.3622024001,-1978.216474919,-1812.9161716121
CC1CC2(CO2)C1=O,3.3217,66.38,-0.2414,-0.038,0.2034,948.3989,0.12884,28.385,-1577.1365674611,-1586.4638612371,-1595.354408749,-1470.4205043941
O=CC1C2NC3C2OC13,3.4683,67.26,-0.2428,-0.0158,0.2269,929.4179,0.125557,26.155,-1585.0776938561,-1595.114072802,-1604.003992805,-1475.061560958
c1ncnc(n1)C#N,3.5279,59.7,-0.304,-0.1045,0.1995,819.1745,0.063413,20.368,-1147.010523411,-1152.25712616,-1157.589697642,-1078.319623217
OCCC(=O)C(O)CO,2.6309,68.98,-0.2596,-0.0353,0.2243,1720.855,0.156244,36.757,-1762.2015217411,-1772.448116202,-1783.1163967111,-1635.63358395
CN1CC1CCCC#C,1.3027,89.5,-0.2238,0.0547,0.2785,1943.567,0.191943,37.876,-2062.32715377,-2075.3511030651,-2087.798999098,-1915.71595101
C#CCCC(=O)CC#C,2.346,81.44,-0.2517,-0.0228,0.2288,1887.3709,0.130804,36.028,-1756.721485644,-1765.298906165,-1774.781822173,-1645.626037266
CC1CCC2N=COC12,1.7149,77.6,-0.2458,0.0244,0.2702,1040.1122,0.17415,30.097,-1952.760317316,-1965.7503811251,-1977.012285148,-1816.6580077791
O=C1OC2CCNC12,4.967,59.87,-0.2444,0.0036,0.248,783.8483,0.121843,24.072,-1491.4150730071,-1500.842140714,-1509.139692221,-1389.88223428
Cc1cnoc1NC,4.0673,69.13,-0.1992,0.0187,0.2179,975.5912,0.13046,28.978,-1537.442858157,-1546.443847253,-1555.334394765,-1431.019214284
c1c2n(c(n1)O)CCC2,2.8359,74.33,-0.1921,0.0557,0.2478,1063.0186,0.140089,28.119,-1723.937905448,-1734.5183346971,-1744.001250705,-1607.278334767
OCC1(CC(=O)O1)C=O,2.3895,61.79,-0.2698,-0.0551,0.2147,1133.0699,0.110046,30.766,-1525.0301026281,-1532.897182961,-1541.194106959,-1423.3203063631
N#CC12NCC1C1NC21,3.4708,73.13,-0.2364,0.0024,0.2388,973.2281,0.126153,28.172,-1578.426098456,-1588.190766005,-1597.080686008,-1468.268776033
CCC1CC(=O)N1C=N,5.4721,80.58,-0.2467,-0.0184,0.2283,1299.5162,0.158804,33.457,-1832.3940509721,-1843.4432294441,-1854.1121374621,-1704.2774209691
N=C1CN(C=O)C(=O)N1,3.7585,67.18,-0.2652,-0.0295,0.2357,1147.4294,0.102146,28.093,-1451.3003051641,-1458.805940313,-1466.509240797,-1355.018461749
CC1CC2CC(CO1)O2,0.7808,77.77,-0.2373,0.083,0.3203,1092.3323,0.184473,31.692,-1983.9757525211,-1997.7313773101,-2009.586277338,-1841.0982283111
C1C2N1CC1=C2NN=N1,3.9576,70.47,-0.2309,-0.007,0.2239,946.7008,0.116826,24.778,-1491.5179844831,-1500.985212766,-1509.282136764,-1387.137509914
CC1OC(=O)C1(O)CO,2.9452,64.3,-0.2584,-0.0022,0.2562,1107.8664,0.134252,33.288,-1649.4381544411,-1658.817531464,-1668.300447472,-1534.061212156
N=C1NC(=N)N=CC=N1,3.6512,76.64,-0.2462,-0.1086,0.1376,1016.7416,0.10356,27.334,-1410.554890776,-1418.386203096,-1426.090131089,-1313.880226727
CN1C=CC(C)(O)C1=O,4.0396,74.97,-0.2172,-0.0186,0.1986,1098.7731,0.14603,34.422,-1775.820977077,-1785.9213619411,-1795.997273954,-1653.964376858
CCCC1CNC(=O)O1,4.7807,76.06,-0.2596,0.0544,0.314,1591.3899,0.171976,33.241,-1916.222978282,-1928.2586009021,-1939.520504925,-1781.4974234911
CN=C1NCCC(=O)N1,2.1288,77.97,-0.2243,-0.0062,0.2181,1243.7194,0.149858,31.719,-1739.438005257,-1750.042279848,-1760.118191861,-1616.993429105
CC1(CN1CC#N)C=O,2.8705,75.08,-0.26,-0.0394,0.2206,1446.6162,0.133457,33.175,-1682.5078787411,-1691.705278154,-1701.188194162,-1567.941050575
OC12C(NC1=N)C2C#C,2.0685,73.63,-0.2417,0.001,0.2427,1024.6906,0.111163,31.638,-1515.04517942,-1523.130632885,-1531.427556883,-1412.530289108
CC12OC(CC1=O)C2O,2.9545,67.67,-0.2274,-0.0163,0.2111,958.2751,0.134556,31.503,-1684.3289098591,-1694.234766933,-1703.717682941,-1568.3853269471
CC1C(OC1=N)C1CO1,3.2955,73.6,-0.2634,0.0275,0.2909,1207.3615,0.14693,31.496,-1736.586604361,-1747.177701263,-1757.252985767,-1614.691726093
OC1CNC2(CC2)C1=O,2.3658,72.89,-0.2304,-0.0297,0.2006,1105.2361,0.148356,31.599,-1751.422799648,-1762.30255069,-1772.378462703,-1628.786833251
CC1CC1(O)C(N)=O,2.8396,65.46,-0.2381,0.0296,0.2677,975.3996,0.141019,32.452,-1617.4922987601,-1627.167860031,-1636.651403548,-1504.0349065061
CC1NC(=O)N2CCC12,4.4875,75.33,-0.2359,0.0537,0.2896,1069.7036,0.161789,30.857,-1835.347108326,-1847.185065611,-1857.85334612,-1705.987382994
N#CC1NC2COC1C2,5.8938,71.11,-0.2544,0.0281,0.2825,975.6052,0.139524,27.669,-1691.889138291,-1702.617032155,-1712.099948163,-1575.152384003
c1cnc(=O)oc1,5.4728,51.09,-0.2659,-0.0815,0.1844,579.0954,0.068208,18.79,-1104.6248004971,-1110.244771101,-1115.577970092,-1038.209875446
CC1C2CCC1(O)C2O,2.2713,77.37,-0.2444,0.067,0.3115,1056.5534,0.183119,34.914,-1981.9194055281,-1995.1265874511,-2006.9814874791,-1839.3970514121
c1cnc(c(=O)nc1)O,4.386,70.77,-0.2517,-0.0754,0.1763,955.8755,0.090817,26.26,-1414.1655775621,-1421.304747455,-1428.415679443,-1324.010732023
CC1C2N3CC2(O)C13C,1.8102,79.53,-0.2376,0.0706,0.3082,1060.149,0.169439,34.225,-1874.080101351,-1886.3541773911,-1897.616081414,-1738.315391656
CC1C2CC(C#N)C12C,4.166,83.4,-0.2663,0.0294,0.2958,1129.1156,0.170769,34.269,-1975.9442648301,-1988.0288331521,-1999.290737175,-1840.9137406651
C1C=C2C3C4C2C1N34,0.9271,70.07,-0.2095,-0.0473,0.1621,633.4171,0.120341,22.664,-1484.4629007961,-1494.4823369991,-1502.779888506,-1382.4249173241
C1C2C1N1CC3C1CN23,0.2108,77.57,-0.1901,0.0845,0.2746,842.6953,0.163493,26.724,-1794.434776544,-1807.5760700221,-1818.24497804,-1663.528869036
OC1C2NC1C2C#N,3.929,62.41,-0.2744,0.0107,0.2851,878.0517,0.108839,24.992,-1373.73642771,-1382.123085495,-1389.827640997,-1278.963115931
CC1C(C=O)C11CCC1,3.5923,85.22,-0.239,-0.0154,0.2235,1311.2515,0.181392,34.655,-2032.704336407,-2045.518070187,-2057.372970215,-1891.6534908961
CC(=O)C1OCCO1,3.7866,60.97,-0.2419,-0.0241,0.2178,940.0677,0.129402,27.878,-1543.5259304031,-1552.647401227,-1561.53732123,-1437.515814961
CC1C(C)C11OCC1C,1.5746,86.29,-0.2188,0.0759,0.2947,1272.4629,0.203765,37.678,-2149.6305984131,-2163.6008312801,-2176.641723318,-1995.833790094
CC1(O)CC11CC(O)C1,2.3069,79.54,-0.2456,0.0716,0.3173,1349.2115,0.180153,37.194,-1969.3083571551,-1981.923170582,-1993.777443101,-1827.822647907
c1nc(c(o1)N)C(=O)N,1.8308,67.13,-0.2099,0.0019,0.2118,1071.4079,0.102366,29.969,-1451.557583854,-1458.879986375,-1466.5839143681,-1355.137688459
CC1C=C2CC3C1C23C,0.8673,90.04,-0.2049,-0.027,0.1779,1093.9358,0.182204,33.144,-2033.080841807,-2046.5722853071,-2058.427185335,-1890.9230704201
C#CC#CC#CC#N,5.3197,107.13,-0.2681,-0.102,0.1661,1740.2182,0.047967,25.334,-1163.9231459791,-1167.301654435,-1172.041229912,-1100.7449123501
c1c(=O)c(c[nH]c1N)N,6.1743,78.42,-0.1844,0.0009,0.1852,1165.9274,0.127142,32.103,-1616.5234248641,-1625.643013161,-1634.5323056551,-1506.541177452
CC1=C(C(=O)N(C1)C)C,3.9738,84.67,-0.2305,-0.0133,0.2173,1269.4265,0.169805,35.327,-1970.54141234,-1982.0160419141,-1993.277945937,-1836.3718305231
CC(C)C1CCC11CO1,1.7811,85.57,-0.2547,0.0749,0.3296,1314.7348,0.204605,36.755,-2149.8740719051,-2164.2986212881,-2177.339513326,-1995.2690319941
OC1C2CC1(N2)C#C,1.9467,69.07,-0.2407,0.0243,0.265,861.3281,0.118574,27.886,-1456.369950375,-1465.223474856,-1473.521026363,-1355.48846599
CC1(C)C2CC(O)C12C,1.3239,86.42,-0.2412,0.0733,0.3146,1164.3021,0.204054,38.754,-2150.315210732,-2164.4937765871,-2177.534668625,-1995.4779924911
CCC(=O)C(=N)NC,2.0608,71.27,-0.2336,-0.0466,0.187,1252.7813,0.151999,33.296,-1685.203657405,-1695.081276574,-1705.157816096,-1566.718663043
C#CC1(CC1)NCC#N,4.3334,80.07,-0.2412,0.0154,0.2566,1422.07,0.134207,34.027,-1706.0043257371,-1715.288948901,-1724.771864909,-1591.485815764
CC1CC=C(CO)CO1,1.5151,81.9,-0.2314,0.0307,0.2621,1482.8576,0.181977,35.235,-1991.0578190951,-2003.7667588721,-2015.6216589,-1849.7377722231
CC12CC(=O)C3CC1C23,3.1004,78.53,-0.2319,-0.0081,0.2238,1034.4627,0.16034,30.365,-1917.2439354251,-1929.436435295,-1940.104715804,-1787.8245967381
N=C1NC(=O)OC=N1,1.9296,55.63,-0.2755,-0.0582,0.2173,793.8273,0.074847,22.081,-1170.48626261,-1176.463285835,-1182.388853322,-1095.159454741
CCN(C)c1cc[nH]n1,1.3342,82.45,-0.1801,0.0365,0.2166,1270.1682,0.172114,34.199,-1887.64119835,-1899.566379386,-1910.828283409,-1752.690367828
N=C1C=CC=NOC1=O,4.1334,71.83,-0.2785,-0.1029,0.1756,999.5425,0.089501,26.565,-1373.211202677,-1380.196632865,-1387.307564853,-1283.624880292
CC(O)C(C)(O)CC=O,3.2913,75.13,-0.2404,-0.0199,0.2204,1404.7757,0.177451,40.314,-1941.5335537971,-1953.2190263951,-1965.0739264231,-1801.1334351191
O=C1C2CC2C2NC12,3.548,64.18,-0.2276,-0.0245,0.2031,755.7646,0.121137,24.325,-1512.2916699281,-1521.844866944,-1530.142418451,-1410.714278062
CCNCc1ncco1,1.9766,78.81,-0.227,0.0046,0.2316,1682.6061,0.160278,31.875,-1828.770186497,-1840.029580484,-1850.698488502,-1700.922130346
OCC(=O)C1C2CC1O2,1.0585,69.55,-0.2506,-0.0432,0.2074,1305.5663,0.134484,30.257,-1642.5092000631,-1652.491613235,-1661.973901734,-1527.5200583401
CC1C2C(O)C2(O)C1C,1.9313,78.53,-0.2271,0.0734,0.3005,1117.1353,0.180896,37.2,-1965.7089655311,-1978.368332097,-1990.2226046161,-1823.7381918261
CC1=CC(OCC1)C#N,5.1993,79.52,-0.2606,-0.0013,0.2594,1273.5757,0.147922,31.766,-1814.46737386,-1825.105533937,-1835.18144595,-1692.541747651
CCOC1CC2CN2C1,1.7174,82.31,-0.218,0.0835,0.3015,1361.8549,0.195163,33.654,-2038.1674297611,-2052.18660833,-2064.634504363,-1889.819282089
O=CC1C2CC(=O)C1O2,2.8239,64.69,-0.2422,-0.0492,0.193,956.8297,0.111981,27.361,-1553.7813099901,-1562.5262754141,-1570.823199412,-1451.0210636591
NCC1(CCCN1)C#N,4.1769,78.23,-0.2468,0.0292,0.276,1173.973,0.173527,34.051,-1884.326068303,-1896.3422381441,-1907.604142167,-1749.285503994
CCC1(CO)CC1OC,0.8222,82.48,-0.2301,0.0688,0.299,1367.0444,0.203157,39.56,-2093.2476597451,-2106.847034793,-2119.8879268311,-1939.5782357531
OC1CC=CC2COC12,2.3398,75.51,-0.2415,0.0122,0.2537,1033.9448,0.161639,30.179,-1857.5069611521,-1869.5902744561,-1880.259182474,-1728.2256744451
OCC12CC3C=CC1C23,1.3668,79.24,-0.2221,0.0122,0.2343,1082.8717,0.160932,30.332,-1890.928090492,-1903.1074126731,-1913.776320691,-1761.715829775
CC1CC2(CC2)C2OC12,1.8073,82.23,-0.2536,0.0923,0.346,1173.3269,0.183301,32.733,-2030.5450779381,-2044.0729169601,-2055.927816988,-1888.2950627281
CC1OC(=O)C1(O)C#C,3.3695,67.91,-0.262,-0.018,0.2441,1067.6169,0.109239,32.933,-1551.0114852641,-1558.598069074,-1566.894993072,-1449.243958171
CN(CC#N)CC(=O)N,0.4194,73.71,-0.2457,0.004,0.2496,1526.474,0.146559,35.28,-1721.2647171081,-1730.993616644,-1741.069528657,-1600.16050018
C#CC1=CC(=O)COC1,3.4406,81.35,-0.241,-0.0805,0.1605,1223.4309,0.111866,29.789,-1604.876230315,-1613.190724565,-1621.487648563,-1502.668819413
CC(=O)N1CC2(C1)CC2,3.9556,82.29,-0.2323,0.0344,0.2667,1424.5517,0.169844,33.845,-1929.042359643,-1940.908554833,-1952.169831347,-1795.029655076
[NH3+]CCC(C#C)C([O-])=O,6.8342,74.53,-0.2457,0.0278,0.2734,1327.0266,0.146681,34.791,-1747.7807374121,-1757.8045661781,-1767.8798506821,-1626.4926603471
N=COCC1NC1C=O,1.6417,73.22,-0.2631,-0.0413,0.2218,1617.3513,0.134552,31.975,-1619.037225918,-1628.315573992,-1637.797862491,-1504.745246694
CC#CC(=O)C#CCO,5.4462,86.32,-0.2593,-0.0695,0.1898,2061.9398,0.108586,34.214,-1577.1660603841,-1583.821420838,-1592.1183448361,-1478.691700523
c1c(onc1O)CN,2.2668,60.15,-0.2432,0.001,0.2441,1034.1342,0.10838,26.82,-1356.656260239,-1364.498240212,-1372.202795714,-1262.427626272
OC1CCC(CC=O)C1,1.8504,78.86,-0.2505,-0.0228,0.2277,1553.8934,0.1819,34.618,-2000.858882166,-2013.5797446141,-2025.434644642,-1860.3947575701
CC1C(NC=O)C1C#C,3.165,80.44,-0.2448,0.0215,0.2663,1277.0088,0.145653,34.799,-1789.515105984,-1799.4460634181,-1809.521975431,-1668.812494816
CC(C=O)(C=O)C#C,3.2417,64.79,-0.257,-0.0495,0.2075,911.9628,0.102036,30.916,-1447.57541174,-1454.340586269,-1462.044514262,-1355.268210331
c1cc(c(c(c1)O)N)N,0.2157,80.77,-0.1837,0.0279,0.2116,1112.4827,0.138491,32.96,-1732.377273989,-1742.31638904,-1751.799305048,-1615.993807268
C1C2C1C1OC1C1OC21,3.139,69.86,-0.2667,0.0617,0.3284,884.533,0.138265,26.723,-1706.9681795611,-1718.063793699,-1727.5467097071,-1589.972891565
CC#CCC1CCC1O,1.4194,87.71,-0.2365,0.0651,0.3016,1765.0255,0.180724,36.867,-2016.9155824581,-2029.0233686131,-2040.877641132,-1877.8125248831
COC1CN(C1)CC#C,1.9707,83.17,-0.2164,0.0435,0.2599,1643.6912,0.168298,35.286,-1875.215892641,-1886.838614339,-1898.100518362,-1741.1372996291
C(=N)(C(=O)NC(=N)N)N,4.5867,71.48,-0.2265,-0.0464,0.1801,1359.1866,0.125354,34.303,-1518.577427581,-1526.9176497,-1535.806942194,-1409.551503885
c1coc2c1CC=CC2,0.6732,79.12,-0.2079,0.0228,0.2307,1054.2294,0.139174,27.315,-1819.689503758,-1830.5366243321,-1840.018912831,-1703.3625128471
OC1CC11OCC1C=O,3.0427,69.05,-0.2449,-0.0387,0.2062,1133.0634,0.13353,31.628,-1658.6311612911,-1668.267817004,-1677.750733012,-1543.6834351621
CCC1CCC11CC1O,1.2243,86.36,-0.2469,0.0787,0.3256,1364.8274,0.204565,37.314,-2148.0800236741,-2162.3062802131,-2175.347172251,-1994.2336421441
CC12CC(C1)N(C2)C=O,4.4629,81.51,-0.231,0.0398,0.2708,1200.7113,0.17224,31.689,-1937.0995752031,-1949.7438815531,-1961.005785576,-1801.8977410811
CC1=CCCC1,0.2336,62.6,-0.2238,0.037,0.2608,609.4914,0.144201,22.921,-1530.583557278,-1540.92365058,-1549.814825601,-1427.459983236
C#CCOCCC#N,3.4714,69.06,-0.2727,0.0164,0.2891,1631.3994,0.116287,30.205,-1503.3528042231,-1511.049829617,-1519.347381124,-1404.715919531
CC1CC2(CO)CC12,1.5295,75.61,-0.2494,0.0727,0.322,1106.5298,0.176694,32.091,-1868.8805617771,-1881.3259477741,-1892.587851797,-1735.9572128341
O=CC1C2COC1C=C2,2.7266,71.33,-0.2448,-0.0291,0.2157,947.0341,0.137142,27.823,-1735.8837942811,-1746.532622011,-1756.015538019,-1619.63210445
CC1CNC1C(=O)C#N,4.2202,73.87,-0.2482,-0.0826,0.1656,1186.1045,0.135131,32.058,-1684.828407023,-1694.2567297481,-1703.739645756,-1570.061403486
NC1=NCC2NC2C1=O,2.2199,72.28,-0.2305,-0.0546,0.1759,1009.9409,0.1268,29.401,-1582.752773011,-1592.265809451,-1601.155729454,-1472.601725678
CN=C1OCOC1CO,2.3922,71.03,-0.2572,0.0159,0.2732,1297.2577,0.147078,32.431,-1699.699115305,-1709.844053308,-1719.919965321,-1578.30436171
c1c([nH]c(=O)c(n1)N)N,3.2985,76.36,-0.1839,-0.0242,0.1598,1120.8247,0.115384,30.942,-1510.607435772,-1518.950167927,-1527.247091925,-1406.967421823
CCN(C)c1[nH]ncn1,4.1536,78.07,-0.2033,0.0382,0.2415,1238.9855,0.160842,32.921,-1781.131585744,-1792.200844504,-1802.869752522,-1652.660413156
CC1C(O)CN(C)C1=O,4.6565,76.62,-0.235,0.0369,0.2719,1172.4102,0.170741,34.917,-1906.470233404,-1918.248577334,-1929.510481357,-1771.428414077
CCC1CC(C)(O)C1O,2.5896,81.68,-0.2426,0.0599,0.3025,1344.7759,0.203434,39.731,-2111.9982561741,-2125.8442422591,-2138.8851342971,-1957.659907588
OC1C2CCC1N2C=O,3.2675,73.82,-0.2388,0.0219,0.2607,1096.2291,0.148963,30.202,-1749.3821403801,-1760.4520266491,-1770.527938662,-1626.6263197641
Cc1c(cn[nH]1)CC#N,3.0717,74.61,-0.2435,0.012,0.2555,1190.3025,0.125879,30.18,-1656.490100583,-1665.3655878791,-1674.254880373,-1548.0785081981
C(CC=O)CC(=O)CO,2.3921,74.02,-0.2557,-0.0343,0.2213,2214.594,0.155136,35.564,-1827.0395166751,-1837.244695542,-1847.91360356,-1701.629960498
c1c(nc(o1)CN)O,1.8164,59.9,-0.2158,0.0046,0.2204,1016.304,0.108481,27.022,-1376.862050039,-1384.608648644,-1392.313204146,-1282.85429924
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CC12C=CCC1C2C=O,3.5241,82.15,-0.2274,-0.0162,0.2111,1139.6413,0.158968,32.133,-1921.1545715131,-1932.7810582651,-1943.449966283,-1792.5215016031
OC1=NC(=N)N=NN1,4.2624,57.56,-0.2537,-0.0724,0.1814,791.5324,0.073923,23.135,-1068.828549592,-1074.681326035,-1080.606266013,-993.233167871
CC1OC1C1CC(C)C1,1.8388,87.29,-0.2544,0.0827,0.3372,1653.946,0.204589,36.476,-2151.2401589981,-2165.544854162,-2178.585118691,-1997.443978188
O=C1C=CC2N3CC12C3,1.7385,75.15,-0.2197,-0.0648,0.1549,931.1686,0.126431,26.261,-1617.8386837281,-1628.042607577,-1636.93252758,-1507.551466942
C1CC12CN=C(C2=O)N,0.773,76.32,-0.2363,-0.0498,0.1865,1090.5606,0.137279,31.188,-1710.604594216,-1720.621520383,-1730.103808882,-1594.521076797
CC#CC(C=O)C1CN1,3.4549,82.42,-0.2479,-0.0328,0.2151,1577.4436,0.144909,34.436,-1770.671010714,-1780.2097750231,-1790.285687036,-1652.682375971
OC12CCC1(O)C1NC21,2.9613,70.72,-0.2182,0.0733,0.2916,942.6507,0.148039,31.602,-1714.4160838821,-1725.509187984,-1735.585099997,-1591.25614747
CC1NC(C#C)C1=O,2.5952,68.87,-0.2433,-0.0315,0.2118,990.5885,0.116601,29.607,-1498.349047457,-1506.556237668,-1514.853789175,-1398.558801223
CC1(CO1)C(=O)C=O,1.8604,58.59,-0.2539,-0.1049,0.149,878.8815,0.103562,28.479,-1402.999682416,-1410.221055988,-1417.92561149,-1310.211181604
CC(CC=O)OC=O,3.517,63.33,-0.2598,-0.0353,0.2245,1232.0311,0.126875,30.45,-1556.468931037,-1564.941557555,-1573.8321050671,-1451.4860478281
CCC12CC1CC(C)O2,1.2643,85.81,-0.2293,0.0826,0.3119,1317.397,0.205504,36.058,-2167.9011504571,-2182.4869696531,-2195.527861691,-2013.242144772
CN(C)C(=O)C#CC#C,3.6553,93.81,-0.2479,-0.0559,0.192,1675.2022,0.121276,34.967,-1656.846525695,-1664.7104684831,-1673.599760977,-1549.692461346
c1c2c(noc2on1)N,4.5626,61.74,-0.252,-0.0255,0.2265,962.1767,0.079729,24.888,-1246.881718306,-1253.523273562,-1260.041209545,-1162.514388274
OC12CCC3CC1OC23,1.3321,72.58,-0.2437,0.0837,0.3274,910.8356,0.162397,28.747,-1854.7998873261,-1867.5119646481,-1878.180872666,-1724.4298725041
CC1(O)C2CC=CC12C,1.3683,83.87,-0.223,0.0209,0.2439,1085.3819,0.181331,35.972,-2040.1271403681,-2053.076416092,-2064.93131612,-1898.077300529
COC1CC2C(C)CC12,0.9749,86.0,-0.2414,0.0788,0.3201,1341.2631,0.20574,35.292,-2143.4006890611,-2158.05365172,-2171.094543758,-1988.800669222
CC1C2C3C4N2C1C34O,0.9573,74.1,-0.216,0.0694,0.2854,991.2123,0.148353,29.406,-1740.162778152,-1751.673803248,-1761.749715261,-1616.7989013151
NC(=O)C1OC1CC#N,2.0824,66.31,-0.2673,-0.0091,0.2582,1332.6944,0.11192,31.258,-1528.93195359,-1536.757618329,-1545.054542327,-1427.171956605
CC#CC1(O)CC1C,1.5625,78.09,-0.226,0.0426,0.2686,1204.1769,0.150732,34.026,-1740.836722818,-1750.7940356301,-1760.870575152,-1623.057048572
CC(C)OC(=O)C(C)N,2.1684,79.63,-0.2339,0.0163,0.2501,1546.5299,0.191752,39.697,-2028.0927727661,-2040.685623378,-2053.132891902,-1881.244999113
c1cnn2c1C=CC2,2.6004,70.33,-0.2161,-0.026,0.1901,757.1159,0.111329,22.115,-1483.3390321771,-1492.2885655351,-1499.992493528,-1388.108893846
CC12OC(C1O)C2=NO,0.9176,70.13,-0.2534,-0.003,0.2504,1159.4061,0.121582,32.368,-1496.4426751151,-1505.283649416,-1514.173569419,-1387.1356273871
C1CC11OCC11CCO1,2.2392,75.22,-0.2296,0.0662,0.2958,1072.2788,0.158649,31.044,-1826.4735035571,-1838.265025176,-1848.933933194,-1697.673516253
OC12CC1C1(CO1)C2,1.5011,65.05,-0.254,0.0746,0.3287,893.8161,0.129536,27.938,-1548.5936930871,-1558.342045402,-1567.232592914,-1441.051200667
CC(C)CN(C)C=O,3.8558,76.64,-0.2393,0.0323,0.2716,1275.4958,0.186974,35.222,-1924.020405116,-1936.400530177,-1948.256057714,-1785.681025994
CCC(O)C#CCC#N,2.492,81.54,-0.2739,0.0116,0.2855,1972.55,0.14515,36.174,-1790.6421121481,-1800.0214891711,-1810.097401184,-1671.4932132641
CC12C3C4C1C2(O)CN34,1.6063,73.83,-0.2233,0.063,0.2863,923.0276,0.148148,30.194,-1761.8193687601,-1773.1841842591,-1783.260096272,-1638.5226353861
COC1OCCCC1=O,2.9136,71.61,-0.2361,-0.0232,0.2128,1134.2067,0.158887,32.482,-1818.7181198261,-1829.929823129,-1840.598731147,-1690.566349319
CC1C2OC=NC12C=O,2.3891,69.55,-0.2485,-0.0317,0.2168,1015.099,0.123746,29.307,-1630.351840697,-1639.572457943,-1648.462377946,-1521.052950586
CC#CCNC(=O)C=O,2.7018,76.82,-0.2501,-0.0774,0.1728,1830.1856,0.121465,33.688,-1631.603721152,-1639.370400045,-1648.260320048,-1526.133890959
NC1=CC(=O)NC1C#C,5.572,75.58,-0.2285,-0.0083,0.2202,1140.1805,0.112982,31.768,-1572.392599421,-1580.503153246,-1588.800077244,-1469.855746294
CC1OC2CCC12C#C,1.1731,82.03,-0.2433,0.032,0.2753,1105.7434,0.157779,33.462,-1875.5271371051,-1886.945290869,-1897.613571378,-1747.211586749
CC(CO)C(C)CO,1.656,74.68,-0.2577,0.077,0.3347,1328.4935,0.198006,37.807,-1957.2746170621,-1970.240835529,-1982.688731562,-1812.328195679
CC12C3CN1C3C21CO1,0.7843,76.73,-0.2336,0.0753,0.3089,998.484,0.147041,29.813,-1722.9514613,-1734.2359556471,-1744.31186766,-1599.9195367241
CC1CNC1=O,3.5654,50.52,-0.2452,0.0373,0.2825,539.0137,0.108515,21.625,-1242.251329395,-1249.933922082,-1257.046736597,-1158.760629436
Cn1cc(nn1)C#N,6.9384,64.34,-0.2779,-0.0359,0.242,973.7785,0.085311,23.817,-1249.974082658,-1256.296863342,-1262.815426834,-1168.889879714
CC1C2CC1(C)C(C)O2,1.6583,84.99,-0.2304,0.0805,0.3109,1125.3981,0.205569,36.16,-2159.4222488491,-2174.1592977141,-2187.200189752,-2004.0497654311
OC12CC1C1CN1C2,2.2485,66.59,-0.2225,0.0692,0.2917,809.5858,0.143585,27.244,-1621.5754998231,-1632.509844148,-1641.993387665,-1506.8248115201
CCC1CC(O)C1C=O,2.386,78.84,-0.2432,-0.0205,0.2227,1283.4905,0.180193,36.206,-1984.3535129391,-1996.7072826221,-2008.5621826501,-1844.1284692721
N#CC12CCC1C1CN21,5.1955,76.02,-0.2485,0.0078,0.2563,992.4155,0.137444,28.706,-1702.404306604,-1713.0198763571,-1722.502164856,-1585.8507849441
CC1CC2CC2C1CO,1.1482,84.19,-0.2597,0.0746,0.3343,1222.4562,0.207384,35.581,-2160.9991789661,-2175.7958411861,-2188.836733224,-2005.83879359
C1CC1C12NC1CC=C2,1.5775,84.31,-0.2212,0.0167,0.2379,1164.6786,0.172716,31.212,-1957.021103426,-1969.941513736,-1981.203417759,-1821.280239073
CC1OC=NC1(C)C=O,2.0794,72.15,-0.247,-0.0322,0.2147,1053.9603,0.14624,32.642,-1769.848973924,-1780.223580221,-1790.299492234,-1648.174978824
CCNC(=N)C(=O)C=O,2.1953,73.38,-0.2324,-0.1211,0.1113,1421.4409,0.133632,34.203,-1651.542819627,-1660.366851185,-1669.849767193,-1537.586557718
CC1OC2CC3(C)C2C13,1.6679,81.66,-0.2329,0.0916,0.3245,1065.6363,0.183286,32.543,-2028.706476568,-2042.312754215,-2054.167654243,-1886.186004979
N=C1CCC(CC#C)O1,3.0787,78.8,-0.2554,0.0271,0.2824,1302.3509,0.147559,32.321,-1796.8400185411,-1807.4047600651,-1817.480672078,-1675.283367624
CC1CCOC(=O)C1,4.5319,68.12,-0.2567,0.0152,0.2719,1007.9655,0.154818,28.913,-1745.6083012541,-1756.7572536571,-1766.833793179,-1625.413344867
CC1=CCCCC1,0.222,73.6,-0.225,0.0364,0.2614,825.6757,0.173548,27.335,-1810.484574237,-1822.952550558,-1833.622713594,-1685.5789077871
N=C1CN2CC2CO1,2.8802,65.75,-0.2391,0.0219,0.261,801.4934,0.132994,25.563,-1527.602889528,-1537.699509338,-1546.59005685,-1419.487481391
C1COCCOC=N1,1.4003,65.62,-0.2383,0.02,0.2583,877.4635,0.144193,26.994,-1589.939006079,-1600.502492585,-1609.985408593,-1475.887362802
c1nc2c(o1)nno2,3.2853,50.79,-0.2705,-0.0785,0.1919,652.5138,0.050156,18.818,-975.362966569,-980.124504861,-984.864080338,-912.578808592
CCOC1CC2NC12,1.9981,72.59,-0.2271,0.0805,0.3076,1173.6776,0.16531,29.924,-1740.2167439261,-1752.024580779,-1762.694116306,-1613.806310894
C#Cc1c(cn[nH]1)N,2.1543,71.33,-0.1991,-0.0114,0.1877,886.8365,0.096945,27.472,-1343.86072422,-1350.83234921,-1357.943908707,-1256.099198007
Cc1c(c(n[nH]1)C)N,1.8422,71.78,-0.1984,0.0344,0.2328,969.6204,0.142826,31.279,-1622.396281595,-1631.959518755,-1641.443062272,-1509.239466152
CC12CC34C=CC(C13)C24,0.3013,84.04,-0.2135,0.0067,0.2202,974.4734,0.160029,29.347,-1901.019062721,-1913.6006181711,-1924.269526189,-1771.2263561791
CC#CC(=N)NC(=O)C,5.6315,82.92,-0.2495,-0.0331,0.2164,1756.0488,0.133532,35.096,-1702.427524437,-1710.903916009,-1720.386204508,-1590.0726654961
CC1CC1C1COC1C,1.9208,85.85,-0.2386,0.0847,0.3233,1429.9969,0.20506,36.254,-2146.8934041551,-2161.1516636531,-2174.192555691,-1993.5333421
CC(=O)C1CC2(CO2)C1,3.9365,77.04,-0.2474,-0.0158,0.2316,1409.3006,0.157065,33.125,-1855.1795302711,-1866.3749183401,-1877.043826358,-1727.642718584
CC1C2C1C1(C)COC21,1.8519,82.0,-0.2407,0.066,0.3068,1151.5859,0.182131,33.348,-2004.9031776711,-2018.3092799471,-2030.164179975,-1862.5678212371
CN1C2CC1C2=NO,0.1178,69.86,-0.2288,0.0229,0.2517,889.2568,0.12976,28.336,-1455.963952052,-1465.5278167211,-1474.418364233,-1348.337373426
CC1(COC1C=O)C=O,3.4575,69.58,-0.2523,-0.0441,0.2082,1127.2793,0.132233,32.223,-1679.1337628481,-1688.39454067,-1697.877456678,-1564.7589524361
OC1C2CC3C(C2)C13O,1.9147,73.2,-0.2329,0.0676,0.3005,938.614,0.161527,30.78,-1864.1158859401,-1876.3774118001,-1887.045692309,-1734.1524969501
C(C#CC(=O)N)O,5.3033,57.35,-0.2558,-0.0193,0.2366,1120.1118,0.088062,27.15,-1192.024254017,-1197.389455967,-1203.908646968,-1115.385324829
CCC1CCNC(=O)O1,5.0508,76.26,-0.2488,0.0583,0.3071,1314.5542,0.172345,33.25,-1915.4116091451,-1927.5313179711,-1938.7932219941,-1780.371672345
C#CC1(CC2CN12)C#C,1.7785,81.2,-0.2414,0.0069,0.2483,1049.8113,0.121929,32.374,-1646.4424264751,-1655.4446705891,-1664.334590592,-1537.5890677541
OCC1C2CC=CC1O2,1.5715,74.3,-0.2387,-0.0039,0.2348,1065.1972,0.160709,30.806,-1844.930425774,-1856.8869822601,-1867.555890278,-1715.881944906
OC1CC2(O)CC12O,1.0458,61.0,-0.2254,0.0683,0.2938,867.5098,0.128308,31.045,-1505.7611837651,-1514.801078419,-1523.6916259311,-1398.7326212161
CCC12CC3C(C1)C3C2,0.0304,87.22,-0.2594,0.0821,0.3415,1128.4265,0.208806,32.59,-2230.282447656,-2245.8170604601,-2258.857324989,-2074.699121214
CCCC(C)OC,1.0487,71.86,-0.2476,0.0865,0.3341,1146.0763,0.192496,33.356,-1866.266359283,-1878.9414135741,-1890.79756862,-1730.0711784141
CC12C3CC(CC13)C2=O,3.0616,78.05,-0.2289,-0.0033,0.2256,956.642,0.161658,29.634,-1937.724574167,-1949.9886100631,-1960.657518081,-1808.2537797421
C1CC1C1COCC=C1,1.2517,85.09,-0.2426,0.022,0.2645,1374.5229,0.184113,32.238,-2031.471908731,-2044.9326042901,-2056.787504318,-1889.6843676541
CC1(C)CC1(O)C=O,2.2291,69.75,-0.245,-0.0277,0.2173,939.3203,0.150433,33.545,-1713.3681438521,-1723.73584755,-1733.812387072,-1593.4718817491
CC1CCOC1CC=O,4.0481,79.33,-0.2393,-0.0155,0.2238,1406.4682,0.181722,34.29,-1999.2712843961,-2011.947593705,-2023.802493733,-1858.708640887
CC(=N)N(CCO)C=O,5.4683,75.06,-0.2508,-0.0299,0.2209,1329.7214,0.158678,34.918,-1779.895393014,-1790.670977562,-1801.33988558,-1652.295202918
OCC1CC2C3CC3C12,1.3146,81.2,-0.2325,0.076,0.3085,1190.2271,0.183706,32.434,-1996.236650872,-2009.7939828171,-2021.648882845,-1854.15731811
C1CC23OC(C=C2)C3O1,1.269,71.14,-0.2407,-0.0099,0.2309,876.8499,0.137408,27.087,-1679.9658397821,-1690.9918004211,-1700.474716429,-1563.055265501
CCNC(COC)C#N,3.7337,80.54,-0.2373,0.0298,0.2671,1554.0673,0.180828,37.614,-1932.028047465,-1943.7831735621,-1955.63807359,-1792.308776052
COC1CC1([NH3+])C([O-])=O,5.2775,69.26,-0.2473,0.0203,0.2676,1308.6311,0.14663,34.11,-1704.9425805091,-1715.0548880441,-1725.130800057,-1583.207717036
COC1CC2C(C)C12O,0.8196,79.3,-0.245,0.0834,0.3284,1208.6248,0.180528,36.317,-1960.6744608241,-1973.2177382251,-1985.072638253,-1819.3010756871
CC(C)C(C)(CO)C#C,1.298,87.1,-0.2603,0.0511,0.3114,1264.6685,0.20186,42.497,-2144.0633385651,-2157.3301338431,-2170.370398372,-1990.5438892241
CC1CC(C1C)C(N)=O,3.2738,83.01,-0.241,0.0298,0.2709,1380.0325,0.193309,37.867,-2075.2199536841,-2088.2514330871,-2100.69932912,-1928.2661310101
C1CC23CC=CC2OC13,1.8853,79.13,-0.2349,0.012,0.2468,991.2602,0.161404,28.592,-1900.2102036201,-1912.7064178461,-1923.375325864,-1770.5950821251
O=C1C2NC=NC1C=C2,4.2079,69.45,-0.2171,-0.0158,0.2013,836.1841,0.115843,26.282,-1572.381931768,-1581.612589158,-1589.908885647,-1468.476481512
c1c(c([nH]c1N)O)C#N,5.2471,72.79,-0.1987,0.0111,0.2098,1207.8219,0.102518,30.879,-1485.016991243,-1492.2007142751,-1499.904642268,-1388.945363343
Cc1c(cnc(n1)F)N,5.0728,71.56,-0.2249,-0.0394,0.1855,1131.8536,0.113244,29.656,-1540.134244258,-1548.5403548221,-1556.8372788201,-1437.028867977
CNC1C2NC2(C)C1=O,4.3139,77.56,-0.2161,-0.0169,0.1992,1263.9886,0.158287,34.01,-1789.537696308,-1800.571814564,-1811.240722582,-1661.161277579
CN(C)c1n[nH]nn1,2.1974,64.06,-0.2131,-0.0151,0.198,922.9143,0.120299,26.856,-1366.706444383,-1375.162128158,-1383.459052156,-1265.715773432
CN1CCC1(C#N)C#N,4.5118,74.11,-0.2619,-0.027,0.2349,1065.4212,0.123747,31.625,-1622.464052567,-1631.1330894021,-1640.023009405,-1513.653364458
c1cn2c(c1C=O)CC2,5.9802,81.35,-0.2221,-0.0228,0.1993,1179.116,0.126062,27.688,-1688.2483310731,-1697.778937765,-1706.668857768,-1579.1213784281
CC12CN1C(C2)C#N,5.0005,69.46,-0.2564,0.0139,0.2703,952.4347,0.130712,27.896,-1572.540691545,-1582.1033011961,-1590.993848708,-1465.254850306
CC1=C(C)C2C3OC2C13,2.2304,81.4,-0.2127,0.009,0.2216,1114.1209,0.158351,31.392,-1872.4448128971,-1884.2997129251,-1894.968620943,-1743.4220598981
COC1CC(C1)C#N,3.6627,69.56,-0.2641,0.0308,0.2949,1165.8178,0.141907,29.238,-1647.9365254041,-1657.885680599,-1667.369224116,-1535.060206484
CCC1(O)CCN2CC12,2.7617,80.76,-0.2285,0.063,0.2915,1188.308,0.194599,35.381,-2042.6767094351,-2056.6005066361,-2069.048402669,-1893.8924430081
CC1C2CC3(O)C2OC13,2.4419,73.77,-0.2314,0.071,0.3024,978.5628,0.160077,30.787,-1832.8182470561,-1845.005726854,-1855.674634872,-1703.033698131
COC12CN3C(C=C1)C23,1.8987,75.51,-0.2245,-0.0006,0.224,1001.4962,0.148095,29.608,-1759.975119809,-1771.3142074391,-1781.390119452,-1637.002181079
OC1CC1C1OCC=C1,2.6955,77.74,-0.2396,0.0127,0.2524,1239.8927,0.159655,31.537,-1848.868672258,-1860.5610474551,-1871.229955473,-1720.3642416931
C1CC(C1)(C=O)C2CC2,2.523,82.64,-0.2492,-0.0241,0.2251,1199.3121,0.181774,33.896,-2027.8769096701,-2040.8268129031,-2052.681712931,-1887.225159883
N=C1NCCCC(=O)N1,3.0575,76.52,-0.2296,-0.0093,0.2203,1177.2949,0.151268,30.895,-1735.071170126,-1745.9239382811,-1755.999850294,-1612.620318884
CN1C2C3C4C3C2(C)C14,0.7185,82.01,-0.2155,0.0879,0.3035,979.3372,0.171455,30.912,-1926.905063989,-1939.9541136441,-1951.215390158,-1790.616384279
CNC(=O)N(C=N)C=O,3.3159,70.72,-0.2618,-0.0365,0.2253,1282.9135,0.124132,31.942,-1569.900761182,-1578.2711037331,-1587.160396227,-1461.674911461
CC(CCO)C(C)(C)C,1.3326,92.12,-0.2613,0.0742,0.3355,1685.8492,0.248969,44.946,-2418.07455605,-2434.4826613821,-2449.89553744,-2238.64463259
CCC1CC2(C)C(C)C12,0.2296,93.69,-0.2368,0.0832,0.32,1429.6889,0.228243,39.015,-2331.374147556,-2347.2131022251,-2361.439358764,-2163.9572563921
OC1C2CC1C(=C2)C#N,5.1022,78.05,-0.2487,-0.0477,0.201,1141.9161,0.125807,28.925,-1665.2137307011,-1674.7989306761,-1683.688850679,-1555.6613269541
CC#CC(C#C)C1CO1,1.5845,82.76,-0.2495,0.0337,0.2831,1479.4582,0.132209,34.692,-1730.2374682991,-1739.0313794251,-1748.514295433,-1617.6403908841
OC12CC(C1)(C2)C#C,1.2893,72.77,-0.2504,0.0456,0.2961,960.2791,0.129656,29.145,-1587.3756318141,-1597.001619874,-1605.8915398769,-1480.109870863
CC(C)[NH2+]CC([O-])=O,5.3854,68.12,-0.2445,0.0225,0.2671,1247.9358,0.164516,33.006,-1748.6328946341,-1759.7561191681,-1770.425654695,-1622.984885037
CN1CC1C1CCC1=O,2.5521,81.16,-0.226,-0.0216,0.2045,1346.1117,0.169559,33.553,-1908.797036776,-1920.83642445,-1932.097700964,-1774.4762252901
CCC12CC3C4C3C1C24,0.0668,84.2,-0.2152,0.0892,0.3045,1096.3299,0.184164,31.111,-2067.087437044,-2081.0281769881,-2092.883077016,-1924.7043899261
OC1COC(OC1)C=O,3.7575,65.35,-0.2615,-0.0364,0.2251,1319.7614,0.134793,31.328,-1630.6674777241,-1640.331743833,-1649.814659841,-1515.3212833801
OC1C2CC1(O)C1OC21,2.3935,66.09,-0.2545,0.06,0.3145,924.1427,0.136176,30.166,-1647.8091410771,-1658.321171845,-1667.804087853,-1530.9701028221
COc1c([nH]c(=O)o1)N,4.7886,65.25,-0.1928,0.046,0.2388,1180.1545,0.112345,31.542,-1483.959011069,-1491.7143948,-1500.011318798,-1381.591585372
CC#CC(=O)CC1CC1,3.5127,85.89,-0.2468,-0.0454,0.2013,1582.4891,0.156791,35.042,-1900.4022213741,-1910.8464811701,-1921.515389188,-1775.239903743
CCCC1(CC=O)CO1,2.723,79.76,-0.2477,-0.0248,0.2229,1641.128,0.179189,36.448,-1983.481902938,-1995.6511849751,-2007.5060850031,-1843.627089581
C(=O)C(C=O)(C=O)C=O,0.0037,60.71,-0.2827,-0.0881,0.1946,1053.8258,0.083058,30.849,-1392.1224414101,-1397.574867111,-1404.685799099,-1305.492941433
CC(C)C1C2C3CC1C23,0.2479,88.31,-0.2422,0.0838,0.326,1231.0569,0.206425,34.323,-2187.655133777,-2202.7140947591,-2215.754986797,-2032.7024538801
c1coc(c1C#N)CO,4.0623,70.3,-0.2492,-0.0331,0.2161,1105.2477,0.101631,28.617,-1523.4268171331,-1530.8521311301,-1538.556059123,-1428.024741336
CC1C2CC3CC3(O)C12,1.2246,81.13,-0.2417,0.0809,0.3226,1041.3347,0.183373,33.678,-2029.7173935671,-2043.1197307891,-2054.974630817,-1887.4014899121
O=CC12CCC1C1OC21,2.1896,72.01,-0.2494,-0.0322,0.2172,988.4603,0.135276,28.854,-1702.058549145,-1712.4764535631,-1721.959369571,-1586.0434302071
OCC1C(O)CC11CN1,1.808,75.08,-0.2382,0.0537,0.2919,1238.367,0.170885,34.64,-1843.5273156501,-1855.595568738,-1866.857472761,-1708.259593083
CC1=CC2OC1C2C#C,2.0539,80.83,-0.2331,-0.0063,0.2268,1177.9529,0.134562,31.274,-1737.179600366,-1747.2417071811,-1756.72399568,-1621.6181704351
Cn1c(noc1=O)C=O,4.8805,62.5,-0.2701,-0.102,0.1682,1120.0935,0.08812,27.697,-1349.563526012,-1356.039418892,-1363.1503508801,-1260.183026579
Cc1[nH]c(=O)ccn1,2.903,67.05,-0.2393,-0.0436,0.1957,886.7301,0.10937,25.237,-1466.275807449,-1474.429031886,-1482.133587388,-1371.868333417
CCC1(C)CC(O1)C#N,4.4842,79.69,-0.274,0.0051,0.2791,1362.9413,0.169404,35.31,-1931.5216477021,-1943.2541834751,-1954.516087498,-1797.1945611261
c1(c(nc([nH]1)O)N)N,1.7753,60.15,-0.1692,0.0645,0.2337,924.0532,0.109129,29.565,-1336.550871879,-1344.037681758,-1351.74223726,-1241.813955622
CC1C2CN2C11COC1,2.6968,77.67,-0.2394,0.0665,0.306,1083.7443,0.171276,31.591,-1882.387065493,-1895.0194491721,-1906.281353195,-1746.7309148551
C#CC1COCCO1,0.3579,67.38,-0.2397,0.0299,0.2696,975.5928,0.130725,27.76,-1557.740264271,-1567.3919802001,-1576.282527712,-1450.438107798
COC(C#C)C1NC1C,1.7838,82.55,-0.2416,0.0365,0.2781,1341.8173,0.168142,36.896,-1875.9074075591,-1887.2477502071,-1898.50965423,-1742.0465601701
CC1CC(C=O)C1C=O,4.5829,76.34,-0.2395,-0.0351,0.2043,1100.1855,0.156957,33.277,-1866.7395010691,-1877.8583330401,-1888.5272410581,-1738.707584781
OCC1=CC(=N)OCC1,5.0513,79.26,-0.2369,-0.023,0.2139,1300.111,0.148446,31.828,-1761.5031042241,-1772.0891810541,-1782.165093067,-1639.473311521
NC1(CC2CN2C1)C#N,4.3402,75.14,-0.2375,0.0265,0.264,1090.1003,0.14948,31.656,-1741.368222941,-1752.2291487131,-1762.305060726,-1618.552161461
CCCC(=O)OC,1.5546,61.45,-0.2674,0.0194,0.2869,1115.7103,0.146457,29.202,-1589.5367728101,-1599.153348235,-1608.637519261,-1479.757838314
C1OC11CCCCOC1,2.3546,78.11,-0.2445,0.0703,0.3148,1130.5338,0.184165,32.266,-1974.4470283561,-1987.870073375,-1999.724973403,-1832.3953059901
C#CCC1CC1N1CC1,1.8818,87.2,-0.2359,0.0619,0.2977,1563.777,0.169332,34.74,-1924.7790634971,-1936.7287173841,-1947.990621407,-1790.6326995131
CN=c1cc[nH]nc1N,2.7125,85.18,-0.1828,-0.0118,0.1709,1159.3074,0.13811,32.115,-1652.803485208,-1662.6491014181,-1672.132017426,-1536.43068614
N#CCCOCC1CN1,3.3594,78.26,-0.2555,0.0304,0.2859,2135.3514,0.158711,33.423,-1797.730453812,-1808.504783342,-1819.17369136,-1670.73643741
CC1C2OC2CC1C=O,3.5542,74.34,-0.2438,-0.0192,0.2246,1077.9294,0.158882,31.62,-1865.7492918671,-1877.33750057,-1888.006408588,-1737.399228516
CC12CC1C1(C)CC1C2,0.2945,88.73,-0.2334,0.0876,0.321,1164.3193,0.206443,35.347,-2211.8474882541,-2226.8738187681,-2239.914083297,-2056.4285691701
C(C1CN1)C1=CN=CO1,2.5029,74.18,-0.2408,0.0014,0.2422,1340.2572,0.138129,28.332,-1689.790748195,-1700.0342051111,-1709.517121119,-1574.3937256221
O=C1C2OC3C2CCC13,3.3792,69.83,-0.228,-0.0194,0.2086,876.7635,0.138902,26.257,-1735.8612039571,-1746.9656032211,-1756.4485192291,-1618.965689892
CC12CCC(C1)CC=C2,0.2369,89.36,-0.2322,0.0293,0.2615,1063.3067,0.209153,33.045,-2239.3825831741,-2254.8989982171,-2267.939890255,-2083.4855022321
Cc1c(nccn1)N,2.0492,72.0,-0.2189,-0.0295,0.1894,852.2672,0.121162,26.93,-1518.919419986,-1527.861423236,-1536.158974743,-1417.53028082
CCC1CC2(CC2)C=C1,0.1698,93.7,-0.2181,0.0267,0.2448,1514.788,0.206366,35.418,-2219.9153714671,-2234.6492827871,-2247.690174825,-2065.5682377551
C1CC=CCC(=NO)C1,0.76,83.79,-0.2331,0.0101,0.2432,1237.56,0.172337,33.17,-1910.788122833,-1923.212173524,-1934.474077547,-1775.3829757951
CC1CC11CC2NC12,1.4994,75.95,-0.2214,0.0847,0.306,948.7208,0.165935,29.576,-1788.7746453641,-1800.9470649461,-1811.616600473,-1661.669559869
CCC#CCCC(=O)N,3.5364,85.91,-0.238,0.0302,0.2682,2410.0921,0.168448,38.256,-1939.5424677401,-1950.1655676011,-1961.427471624,-1808.6522479571
OCC(CC1CO1)C#N,4.7446,72.56,-0.2781,0.0274,0.3055,1480.1774,0.14625,33.571,-1738.9353705481,-1748.909626103,-1758.984910607,-1618.2051489841
N#CC12CC1N1CC21,3.9206,66.38,-0.2464,0.0051,0.2515,828.8537,0.108116,24.734,-1416.053124634,-1424.530771224,-1432.235326726,-1321.327503539
C1CCC(C1)CCCO,1.2867,89.4,-0.2611,0.081,0.342,2055.1423,0.229872,37.659,-2300.0589384201,-2315.7083853711,-2329.935269419,-2134.326281412
COc1cc(ncn1)N,2.0117,76.47,-0.2291,-0.006,0.2231,1234.4524,0.126616,30.116,-1622.002205943,-1631.163209834,-1640.053129837,-1512.319907833
COC(CO)CC#N,3.7447,65.08,-0.2698,0.035,0.3048,1113.2565,0.140649,31.677,-1599.863060914,-1609.2041598881,-1618.687703405,-1487.516987099
CC1=C(F)N=NNC1=N,1.9431,69.9,-0.2375,-0.0747,0.1627,1040.608,0.100939,28.442,-1378.263277636,-1385.883746932,-1393.5876749251,-1281.5867310601
CC1OC11CNC(=O)C1,4.1962,72.69,-0.2426,0.0321,0.2747,1273.1706,0.147479,31.855,-1771.4378267121,-1782.059671555,-1792.134956059,-1649.46388231
CC1(O)C(O)C1C1CC1,2.1416,79.7,-0.2296,0.0675,0.297,1308.5545,0.180097,37.662,-1963.189516896,-1975.590349754,-1987.445249782,-1822.116081061
C1OC23CC(C4NC24)C13,2.491,74.15,-0.2264,0.0599,0.2863,908.9141,0.150664,26.905,-1723.6279160021,-1735.822298399,-1745.898210412,-1599.541776306
CC1(C)OCCC1C#C,0.8953,83.75,-0.2448,0.0471,0.2918,1166.5547,0.180803,36.736,-2028.531401557,-2041.120487115,-2052.975387143,-1887.332463922
CCCc1c(c[nH]n1)N,2.4958,82.3,-0.1922,0.034,0.2262,1443.208,0.172378,35.121,-1894.216865161,-1905.9908165281,-1917.252720551,-1759.4649549921
CC12OC1C=CC2O,2.0779,64.26,-0.2495,-0.0116,0.2379,800.3513,0.1303,27.981,-1578.3627200471,-1588.064636696,-1596.954556699,-1470.813325028
CCN1CC1C#CCO,1.0888,87.14,-0.2279,0.0203,0.2482,1838.4356,0.168877,36.505,-1884.4842005711,-1895.7216317431,-1906.982908257,-1751.658115523
C#CC1C2CC1C1OC21,1.8958,77.11,-0.2511,0.0461,0.2971,1032.6922,0.136815,28.669,-1733.6021715571,-1744.3815211591,-1753.864437167,-1617.1954870031
OC12CC(C1)N=COC2,2.1574,72.03,-0.2445,0.0241,0.2686,979.505,0.149187,30.16,-1743.594624873,-1754.8006805951,-1764.876592608,-1620.5181471581
ON=C1CN=CN2CC12,1.7941,74.08,-0.2373,-0.0085,0.2288,1099.8974,0.125382,29.03,-1536.642156673,-1546.070479398,-1554.960399401,-1426.996254085
CC1(CC(C1)N2CC2)C,0.9825,91.01,-0.2285,0.0822,0.3107,1524.481,0.216427,37.442,-2207.581682072,-2222.8502310601,-2236.484119103,-2046.4555686331
CC1OCOCC11CO1,0.3147,70.86,-0.2522,0.0771,0.3293,1084.3067,0.159735,31.307,-1797.3301030701,-1809.162412774,-1819.831320792,-1667.872486334
CC12CN1CC1NC21,2.241,70.78,-0.2183,0.0739,0.2922,808.92,0.155899,27.536,-1686.982017911,-1698.7346339721,-1708.811173494,-1565.570949082
CC1(C=O)C2OC1C=C2,1.5407,71.75,-0.244,-0.0286,0.2153,953.2633,0.134294,30.32,-1707.0949363791,-1717.268112287,-1726.7510282951,-1591.239204727
CC1C(=O)CC11CN1C,2.5857,80.39,-0.2319,-0.0222,0.2097,1227.0016,0.168321,34.952,-1913.0496652691,-1924.9340582201,-1936.195962243,-1778.317207879
CN(C=N)c1ccon1,2.6578,75.71,-0.2235,-0.0172,0.2062,1250.5154,0.12537,29.617,-1573.320057723,-1582.366854976,-1591.256774979,-1464.281583847
CCC12NC3C1NC23,1.2549,71.61,-0.2219,0.0654,0.2873,883.2566,0.154952,27.623,-1644.479578323,-1656.0382941031,-1666.114833625,-1523.645190265
O=C1CC2CCC1C2,3.02,70.12,-0.2303,-0.0075,0.2228,799.721,0.157235,25.875,-1792.1550363471,-1804.186266404,-1814.262805926,-1671.041406784
c1cnoc1OCCO,2.0232,68.54,-0.2351,0.0027,0.2378,1471.9028,0.124065,29.813,-1561.1815236271,-1570.142979656,-1579.032899659,-1452.763028643
COC12CC1N1CC21C,1.7831,78.96,-0.2048,0.0808,0.2856,1116.8128,0.169102,34.036,-1862.905421079,-1875.139964052,-1886.401868075,-1727.528511946
OC1(COC=N)COC1,2.9571,70.92,-0.2551,0.0076,0.2627,1464.3992,0.146047,32.874,-1676.953796582,-1687.085556896,-1697.1608414,-1555.872169978
CCC1CC1(CC)C=O,2.841,88.05,-0.2453,-0.0192,0.2261,1511.5166,0.203318,38.602,-2172.2353551201,-2185.9821947831,-2199.023086821,-2018.8596053401
CCC1(C)CCC1=O,2.5428,74.91,-0.2327,-0.0164,0.2163,978.765,0.175154,33.31,-1901.626491433,-1913.710432246,-1924.972336269,-1769.276685716
CC(O)C#CCCC#C,1.3599,88.62,-0.2531,0.0327,0.2859,2337.2748,0.155507,38.219,-1875.2560532171,-1885.254781623,-1895.923689641,-1750.1853519
N=C1ON=C(O1)C1CC1,3.2313,69.74,-0.2461,-0.0106,0.2356,1249.6764,0.112933,27.811,-1500.414179576,-1509.017327966,-1517.314251964,-1397.835283346
OCC1(O)CC11CCC1,2.0073,79.59,-0.2341,0.0628,0.2969,1284.2832,0.181204,36.124,-1965.269081722,-1977.952921139,-1989.807821167,-1823.938367197
COC1CCC=C1C,1.086,78.14,-0.2304,0.0293,0.2597,1060.8232,0.17668,31.814,-1894.555720021,-1906.856151439,-1918.118682971,-1762.031466802
CC12NC1C(O)CC2=O,2.8488,71.58,-0.2393,-0.0207,0.2186,1105.2942,0.1476,32.347,-1755.4821553691,-1766.1705161661,-1776.246428179,-1633.066444631
NC1=NNC=C(O)C1=N,4.3362,76.38,-0.1755,-0.0127,0.1628,1056.6447,0.114749,31.56,-1473.829760791,-1482.065188907,-1490.362112905,-1370.241830089
CCC1(C)OCOC1C,1.1745,80.84,-0.244,0.0796,0.3236,1217.4654,0.204556,37.535,-2121.7522560701,-2135.922664308,-2148.9635563461,-1967.193651825
c1nc(on1)CCCO,3.0836,70.47,-0.276,-0.0225,0.2536,1683.7413,0.136169,30.381,-1638.3475603751,-1647.903894936,-1657.386183435,-1523.963337328
C#Cc1ncno1,1.6863,53.73,-0.2809,-0.0666,0.2143,645.709,0.055518,19.038,-988.657372243,-993.282741082,-998.022944068,-928.828154147
CC1C=CC2OC(=O)C12,4.1694,72.18,-0.2686,-0.0112,0.2575,1000.6045,0.137238,28.748,-1762.795145255,-1773.2080296011,-1782.690945609,-1646.7957140421
CC12CC1C=CC2O,1.6235,72.02,-0.231,0.0084,0.2394,849.0103,0.154178,29.782,-1760.629611696,-1771.8902607011,-1781.966800223,-1640.0983104851
COC(=O)NC(C)C#N,3.7604,71.13,-0.2778,0.0174,0.2952,1522.1352,0.134383,34.414,-1673.515674771,-1682.234912326,-1691.717828334,-1559.765235814
CN1C2CCCC2C1=O,3.6611,79.57,-0.2373,0.0384,0.2757,1091.438,0.173108,31.329,-1956.064152201,-1968.6068020931,-1979.868706116,-1820.611314479
CCC1CC(C)(O)C1C,1.25,89.0,-0.2494,0.0707,0.3202,1455.4477,0.226809,41.155,-2292.1648752001,-2307.6122642531,-2321.839148301,-2124.8835259801
CC12OC(=N)C1(C)C2O,3.3648,74.57,-0.2436,0.0238,0.2674,1092.2536,0.145237,34.566,-1736.309245383,-1746.4598309671,-1756.53574298,-1614.233017014
CC1C2CC1C2(C)C=O,2.6693,83.84,-0.2426,-0.0199,0.2227,1210.5768,0.181104,34.63,-2009.8987768201,-2022.8436599811,-2034.698560009,-1868.4093025181
NC1=[NH+]CC(N1)C([O-])=O,6.0611,66.47,-0.2277,0.0257,0.2534,1157.1143,0.127034,30.157,-1565.309905338,-1574.488479481,-1583.378399484,-1455.696005709
CC(C)CNC(=N)C=O,3.5514,82.84,-0.234,-0.0678,0.1662,1706.784,0.180359,38.165,-1952.7979678561,-1964.6936559691,-1976.5485559971,-1812.5986520581
CC(=N)OCC1COC1,2.6074,77.0,-0.2457,0.0297,0.2753,1682.3836,0.169945,33.778,-1866.6522773181,-1878.285666669,-1889.547570692,-1733.172955401
OC1CCC1OC=N,2.6141,66.72,-0.252,0.0188,0.2708,1015.0673,0.141814,29.402,-1588.2447317791,-1598.2585204011,-1607.742063918,-1475.1130166961
COC1C2COC(=N)C12,2.6106,73.35,-0.2436,0.026,0.2696,1042.0432,0.148672,30.365,-1745.2562687051,-1756.151079963,-1766.226364467,-1622.790357247
CC12NC1C=C1COC21,2.2795,77.7,-0.2311,-0.0042,0.2269,1009.2763,0.148739,29.546,-1757.4205306701,-1768.782208624,-1778.858120637,-1634.288832163
OCCC1(CCO1)C#N,3.108,72.33,-0.2728,0.0048,0.2775,1312.0797,0.146369,33.435,-1740.6961608021,-1750.7137144781,-1760.789626491,-1619.693600332
CCCC1C2C3CC1N23,1.8192,84.8,-0.2387,0.0736,0.3123,1437.5371,0.195668,32.587,-2069.753722785,-2084.0075897201,-2096.455485753,-1921.5178992241
CC1(C)CC(O)C(O)C1,2.4823,80.33,-0.2484,0.0473,0.2957,1261.4548,0.205304,38.326,-2123.3241661151,-2137.6627467651,-2150.703638803,-1968.4486698251
Cc1ccc(c(n1)O)F,1.97,72.42,-0.2283,-0.0223,0.206,1153.8614,0.112639,29.312,-1591.5730395151,-1600.0186831461,-1608.3156071441,-1488.9947707941
OC12CCC3CC1C23O,1.9758,73.86,-0.2193,0.0627,0.282,962.7188,0.16011,31.976,-1844.3838654351,-1856.359247191,-1867.028155209,-1714.6896778061
OCC1(CC1O)C#N,4.1159,62.39,-0.2556,0.0179,0.2735,932.4536,0.118384,29.599,-1467.1248271261,-1475.4267711961,-1483.724322703,-1366.7158570181
CC12CC(O1)C(=O)CC2,3.1799,74.52,-0.2268,-0.0171,0.2097,1069.2444,0.159596,31.345,-1874.2394886371,-1886.1194890251,-1896.7883970431,-1745.01467774
CCC(C)OC(=O)CO,3.17,76.14,-0.2676,0.007,0.2746,1600.8668,0.179425,38.114,-1964.3259356951,-1976.172678106,-1988.027578134,-1824.3406004661
CNC(=O)NC(=N)C#C,3.4155,78.11,-0.2445,-0.0452,0.1993,1468.6247,0.12348,33.855,-1588.392823903,-1596.535380687,-1605.42530069,-1480.558539798
CCC1=CC(=O)OC1,5.4405,68.36,-0.2635,-0.0375,0.226,1089.5426,0.130961,27.448,-1623.468066967,-1632.9164699801,-1641.807017492,-1516.8856633171
NC1=NOC(=N)N=C1,5.1377,62.41,-0.2364,-0.0891,0.1473,856.7624,0.084654,24.859,-1171.876195045,-1178.33012511,-1184.848688602,-1090.352735801
CC(C)(C)n1cncn1,3.403,79.65,-0.258,0.0145,0.2725,1159.7387,0.171726,33.693,-1903.3044504991,-1915.5145206211,-1926.776424644,-1767.6765377661
Cc1c(c(c[nH]1)N)C#N,5.8289,80.19,-0.1954,0.0016,0.197,1156.4965,0.125613,32.656,-1668.129137515,-1676.7228732701,-1685.612165764,-1559.458383913
C1CC11C=C2CN3C2C13,1.199,84.96,-0.2035,-0.0379,0.1656,986.8076,0.148565,28.536,-1763.8493603751,-1775.5712284951,-1785.647140508,-1640.5965526311
[NH3+]CC1=N[N-]N=CC1=O,6.4549,70.23,-0.2427,-0.045,0.1978,1088.3871,0.114674,27.961,-1458.470222998,-1467.168752756,-1475.465676754,-1354.802598653
N=COC(=O)CC=O,2.2773,59.12,-0.2684,-0.0444,0.224,1277.4864,0.0926,27.308,-1321.474968154,-1327.770765951,-1334.881697939,-1235.733393412
OC1C2CC3OC1C23O,2.172,66.6,-0.2463,0.0533,0.2996,922.1613,0.13661,29.33,-1649.5837365291,-1660.184246066,-1669.667162074,-1532.757875963
NC(=O)C#CC(O)C#N,2.8495,69.38,-0.2759,-0.0461,0.2298,1667.6723,0.087119,32.719,-1384.602373554,-1390.015266188,-1397.126198176,-1297.6842194371
CC12CN=CN1C2CO,1.4493,75.17,-0.2422,-0.0054,0.2368,1129.3821,0.159559,32.694,-1800.984715486,-1812.420439502,-1823.08934752,-1672.000240536
C1CCC(CC1)CCO,1.3788,89.23,-0.2605,0.0801,0.3406,1751.3977,0.230905,37.173,-2304.473464235,-2320.5791102291,-2334.805994277,-2137.0044898241
CC1N=C(N)OC1C#N,2.8133,70.53,-0.2434,0.0034,0.2468,1126.6962,0.125168,31.372,-1601.695387194,-1610.571501999,-1619.461422002,-1492.600437508
CC(CC#C)OC1CC1,1.0414,85.56,-0.2487,0.0533,0.302,1665.6131,0.179315,37.498,-2004.854231969,-2017.1214054101,-2028.976305438,-1864.8243436011
C1C2CC3CC2C1O3,1.5328,69.52,-0.2363,0.0878,0.3241,696.1598,0.15834,23.782,-1766.328020925,-1778.949736951,-1789.025648964,-1644.4136898781
CN=COC(C)C#N,3.2555,70.38,-0.2664,0.0022,0.2686,1302.2144,0.12792,31.151,-1542.606002209,-1551.032193061,-1559.922740573,-1437.099148985
OC12CCC3C1OC23,1.6132,63.09,-0.2385,0.0689,0.3073,738.5203,0.131978,25.118,-1551.1784026581,-1561.6245449811,-1570.515092493,-1442.8132459391
CC1CC=CCC(C)O1,0.7601,88.22,-0.2303,0.022,0.2523,1318.3783,0.205754,36.423,-2174.8351249071,-2189.3462705321,-2202.38716257,-2020.1710991501
C1CC23CC(OC=N2)C13,1.6254,76.32,-0.226,0.0139,0.2399,893.4238,0.150518,27.349,-1749.3187619711,-1761.3242641591,-1771.400176172,-1625.4271500651
CC1CCC(=O)C2CC12,3.4033,82.01,-0.2306,-0.0049,0.2257,1152.1901,0.184306,32.877,-2056.3162450591,-2069.7807056721,-2081.634978191,-1914.213694464
C1CC=C(C(=O)C1)C#N,6.7877,78.4,-0.2623,-0.0803,0.182,1167.6736,0.125662,29.292,-1712.3559718351,-1721.6405949991,-1730.530515002,-1603.3495009181
CC12COC(CCC1)O2,1.5679,76.62,-0.2455,0.0808,0.3263,1005.6128,0.185071,31.502,-2006.9821149881,-2020.829356091,-2032.684256119,-1863.895630281
OC1CC1C1=NON=N1,2.6718,64.48,-0.2624,-0.0771,0.1853,1097.2208,0.10042,27.275,-1355.027874384,-1362.872364393,-1370.576292386,-1258.3180698311
CC12CC3(CC1C23)C=O,2.9361,80.84,-0.2469,-0.0277,0.2191,1147.3113,0.158578,31.516,-1891.3309512701,-1903.1067851641,-1913.775693182,-1762.6081475731
CNC1(CC1C#C)C#N,4.5211,81.25,-0.239,0.0011,0.2401,1227.2962,0.134014,34.655,-1709.8340131641,-1718.9987821091,-1728.481698117,-1595.108425221
CC1CCC2C(O)C12O,1.1227,77.48,-0.2418,0.0663,0.3081,1074.1644,0.182378,35.767,-1984.3654356101,-1997.2933760281,-2009.148276056,-1842.2095467501
C#Cc1cc(=O)cc[nH]1,6.3247,82.61,-0.2204,-0.0475,0.1729,1188.8307,0.102115,28.936,-1566.962136535,-1574.6779871991,-1582.381915192,-1470.91247145
CC12CN1C1C2NC1=O,4.252,72.37,-0.2414,0.0094,0.2507,1033.0509,0.136391,29.792,-1665.375628023,-1675.71258378,-1685.195499788,-1548.8478342321
CC(=O)COCC#N,6.5149,63.74,-0.2608,-0.0256,0.2352,1430.0544,0.115192,30.002,-1480.4524907771,-1487.980088741,-1496.277012739,-1382.335811046
CCCC#CCCO,1.367,81.67,-0.2414,0.0589,0.3003,2208.3182,0.174912,35.297,-1874.6210141091,-1885.8333449211,-1897.095876453,-1744.9324740611
CC1C2C(C#N)C2C1C,4.1674,82.58,-0.2809,0.0303,0.3112,1082.7817,0.171193,33.855,-1972.3053401391,-1984.5141552431,-1995.775431757,-1837.0746406031
CC(C=O)C1=NC=CN1,2.0659,75.79,-0.2264,-0.0306,0.1958,1213.7791,0.136331,30.793,-1722.7594435461,-1732.440652398,-1741.923568406,-1608.141787151
OCC12C3CC1C(=O)N23,4.1049,68.29,-0.2522,-0.001,0.2511,998.0181,0.124618,28.739,-1595.1216029101,-1604.5806735761,-1613.470593579,-1485.764354462
CC12OCC1(N)C2C#N,4.4364,74.47,-0.2393,0.0265,0.2658,1078.692,0.135028,32.994,-1670.509906661,-1680.081928947,-1689.564844955,-1554.7922269891
O=C1NC2CC3C2N13,4.9029,60.09,-0.2475,0.0192,0.2667,691.5079,0.110285,22.399,-1408.197339463,-1417.183895852,-1424.888451354,-1312.6697618661
CCC#CC(CC)OC,1.3652,92.82,-0.2467,0.0472,0.2939,1987.1258,0.202598,40.384,-2147.6376298291,-2160.7280950781,-2173.768359607,-1996.0408680641
Cc1cncn1CC#N,3.473,74.98,-0.2297,-0.0011,0.2286,1154.2535,0.125641,29.752,-1658.159274523,-1667.1539885291,-1676.043908532,-1549.448360345
c1c(c(c(o1)N)CO)N,2.2167,72.76,-0.1669,0.0447,0.2116,1179.1566,0.136649,34.205,-1645.696318274,-1655.061890099,-1664.544178598,-1530.091590222
CN=C(c1cnco1)N,2.8357,77.06,-0.2324,-0.0294,0.203,1291.4924,0.125239,30.462,-1597.46221148,-1606.394174586,-1615.284094589,-1488.397382226
C1C2OCC3N=COC123,1.1214,67.83,-0.2417,0.0111,0.2527,906.4354,0.126677,26.003,-1618.127337868,-1628.255333128,-1637.145253131,-1507.751642313
O=CNCC#CC1CO1,2.1123,78.32,-0.2527,0.0076,0.2603,2112.0906,0.122832,31.773,-1601.897445092,-1610.1661311851,-1619.056051188,-1495.6909193331
c1c(=O)nnoc(=O)n1,3.1119,56.77,-0.2958,-0.1371,0.1587,893.2656,0.051112,25.438,-1067.4888178771,-1071.813609905,-1077.144926369,-997.276208358
CC#CCC1C2CC1O2,1.9068,84.3,-0.233,0.0577,0.2907,1649.5995,0.15796,32.611,-1851.0687188121,-1862.2747745341,-1872.943055043,-1724.3533164061
CN=CN(C)C(=N)OC,0.3423,84.8,-0.2249,0.0074,0.2322,1633.8014,0.169189,36.903,-1832.154342534,-1843.172145556,-1854.4340495791,-1698.248942006
OCC1OC(=N)N2CC12,2.7849,69.62,-0.2622,0.0222,0.2844,1140.8538,0.137249,29.85,-1626.923131521,-1637.08312974,-1646.565418239,-1510.747370279
C1C2CN3N=CN=C3N12,4.147,69.39,-0.242,0.0095,0.2515,905.9311,0.117574,23.873,-1512.530750857,-1522.070142675,-1530.367066673,-1408.1364710901
C1C2OC3C4COC12C34,1.0945,69.75,-0.2237,0.0819,0.3056,840.4824,0.138343,26.245,-1698.6831782341,-1709.947592293,-1719.429880792,-1581.4381416561
CCCC1OC=NC1C,1.7742,82.67,-0.2437,0.0255,0.2692,1509.3242,0.194347,35.28,-2069.6577139081,-2083.1202919941,-2095.568188027,-1922.490538174
CC1(CC#N)NCC1=O,2.0458,73.24,-0.2553,-0.044,0.2113,1191.064,0.134299,32.892,-1695.919628598,-1705.2757877881,-1714.7580762871,-1581.0195931531
C#Cc1c[nH]c(n1)C=O,5.8777,81.72,-0.237,-0.066,0.171,1293.2489,0.089149,28.194,-1447.85779079,-1454.592217378,-1461.703149366,-1358.45658356
OC1C2NC=NC12C#N,5.3891,66.82,-0.2417,-0.0018,0.2399,969.578,0.101717,28.848,-1449.266548495,-1456.8355620531,-1464.538862537,-1352.6891483411
OC1C=CC2C3CN3C12,2.7742,75.28,-0.2229,0.0066,0.2295,925.2909,0.149569,29.156,-1765.9728508311,-1777.453755495,-1787.529667508,-1642.725690668
COC1(COC1)C(=O)N,2.0735,67.94,-0.2386,0.02,0.2586,1089.379,0.146584,33.691,-1694.5955846081,-1704.846571632,-1714.922483645,-1572.445937686
CCOC(=O)CC1CO1,2.5415,73.55,-0.2683,0.0145,0.2828,1761.8734,0.156857,34.009,-1820.1249950041,-1830.806453202,-1841.47536122,-1693.504973966
N=C1OC=NC(=N)C=N1,3.0566,71.67,-0.2733,-0.0871,0.1862,1005.4637,0.090673,26.263,-1343.557637373,-1350.595778317,-1357.706710305,-1253.647520344
O=C1CC2CCC(C2)O1,4.5594,73.79,-0.2555,0.016,0.2716,999.6324,0.162866,28.612,-1902.7465949981,-1915.1719007071,-1925.840808725,-1773.1433961741
CC12OC1CNCC2=O,2.6202,71.84,-0.2238,-0.0296,0.1942,1040.741,0.148345,31.256,-1751.351263622,-1762.21469943,-1772.290611443,-1628.6851767931
c1ccc(c(c1)CO)F,0.7561,74.68,-0.2346,-0.0011,0.2336,1174.6168,0.124684,29.73,-1694.7166938451,-1703.9398211271,-1712.8291136211,-1586.128771431
CC1=NC(N)=CC(=N)O1,3.4087,79.34,-0.2018,-0.0288,0.1729,1161.4889,0.125034,31.6,-1615.109647087,-1624.097458494,-1632.987378497,-1505.566655975
[NH3+]CC1=COC([O-])=C1,4.8029,63.43,-0.2389,-0.0104,0.2285,1055.4533,0.119639,27.286,-1497.3475430931,-1505.994617113,-1514.29216862,-1396.8544867791
OC12CCC3C4C1N4C23,2.9604,72.49,-0.2362,0.0655,0.3017,878.2873,0.15013,27.955,-1767.71795336,-1779.548380537,-1789.623665041,-1644.0340469331
C1CC(=O)C(=C1N)C=O,8.6275,77.41,-0.2189,-0.0428,0.1761,1162.3451,0.123754,31.556,-1664.189008504,-1672.868712992,-1681.758632995,-1555.764865939
OC1C2C3CC2C13,1.5147,60.59,-0.2522,0.0708,0.323,633.7925,0.126275,22.367,-1435.408639739,-1445.260531039,-1453.558710055,-1335.947208221
CC1C2C(O)C3(CC3)N12,1.5131,78.71,-0.2328,0.0612,0.294,1050.0104,0.170458,33.902,-1884.6027997721,-1896.955314437,-1908.21721846,-1748.871975563
CC12CN3C1C1OC1C23,0.6957,73.79,-0.2302,0.0628,0.293,899.5097,0.148968,28.139,-1741.3293173831,-1753.083815971,-1763.159727984,-1617.733262216
OC(C#C)C(C=O)C#N,3.3456,69.24,-0.277,-0.0567,0.2203,1235.4255,0.096925,33.13,-1480.3407941751,-1486.7231882141,-1494.427116207,-1386.1510657661
OC1CC2CC1CC2=O,3.563,73.88,-0.2295,-0.0061,0.2234,1004.4836,0.161563,30.314,-1886.0950161741,-1898.2812409541,-1908.950148972,-1756.5683734481
OCC1C=CC(=O)C1=O,4.6866,68.91,-0.2338,-0.0941,0.1397,1200.152,0.11184,29.88,-1578.5170872611,-1586.6012857081,-1594.898209706,-1476.632215985
C1C2CC1C1=CN=CN21,4.3757,77.84,-0.2105,0.0342,0.2447,929.7799,0.141102,25.132,-1740.2933000241,-1751.6223475101,-1761.104636009,-1623.1461548501
CC1(N)C2COC12C#N,5.3878,74.61,-0.2493,-0.0004,0.2489,1055.758,0.135396,32.654,-1664.769454329,-1674.471998487,-1683.954914495,-1548.848461741
OC1CCC2(O)CC2C1,2.0256,77.83,-0.2492,0.0727,0.3219,1223.9093,0.183425,34.719,-1986.259885281,-1999.5178954331,-2011.372795461,-1843.870563073
CC#CC(C)C1COC1,2.0852,87.31,-0.2422,0.0554,0.2976,1651.4272,0.180541,36.205,-2012.0605453251,-2024.0930304001,-2035.947302919,-1873.4224719191
CN=C1C(=O)C=CN1C,3.8736,81.84,-0.2152,-0.0732,0.142,1154.5393,0.13536,32.014,-1710.981727125,-1720.300235775,-1729.783151783,-1596.657117433
Cc1c([nH]c(n1)C#C)O,2.967,82.29,-0.1948,-0.0067,0.1881,1270.7406,0.111347,32.568,-1571.264965748,-1578.951323489,-1587.248247487,-1469.523166524
CCCC1OC1CC#C,1.9893,86.19,-0.2582,0.0517,0.31,1910.7941,0.179544,37.29,-2008.2992563791,-2020.426495313,-2032.280767832,-1868.6527760101
c1c(ocn1)OC(=O)N,4.0555,60.2,-0.2399,0.0047,0.2445,1164.7839,0.089364,27.717,-1377.170784467,-1383.565728686,-1390.676660674,-1289.381647858
CCC1(O)C2COCC12,1.2506,77.81,-0.2436,0.0695,0.3131,1156.9953,0.182562,34.468,-1980.4504069591,-1993.5019666501,-2005.356239169,-1838.463945529
OCC1CC=CCO1,2.2964,69.27,-0.2491,0.0185,0.2676,1022.6571,0.154976,28.947,-1713.201226458,-1724.424224923,-1734.500764445,-1592.836215132
CC1=C2NC3C2C3C1=O,3.8571,78.79,-0.2295,-0.0806,0.149,944.1259,0.123665,28.587,-1610.4667079961,-1620.0575555521,-1628.946848046,-1500.955092334
Cc1c(nn[nH]1)C,4.6004,59.43,-0.2382,0.0054,0.2436,697.4367,0.114074,24.383,-1338.177375207,-1346.137954381,-1353.843137392,-1246.74115629
CCC1(C)CC=CC1O,1.572,85.79,-0.2484,0.0118,0.2602,1225.4349,0.205244,37.766,-2173.8154227821,-2188.1634160671,-2201.204308105,-2019.133826773
CCCCc1cnco1,2.23,81.95,-0.2344,0.0075,0.2419,1800.4914,0.171738,32.555,-1954.526755151,-1966.6050483831,-1977.866952406,-1820.3132477041
CC1OC2(C)CC=CC12,1.4087,83.14,-0.2383,0.0199,0.2582,1081.3489,0.182562,33.472,-2045.7358158101,-2059.10175751,-2070.956657538,-1903.543531428
CN1C(=N)OC=C1CO,2.4359,72.26,-0.1894,0.0279,0.2174,1239.0624,0.135661,32.57,-1647.03542248,-1656.417937048,-1665.900853056,-1531.850497949
OC1C2CC3CC2C1O3,2.2705,72.61,-0.2401,0.0757,0.3158,890.886,0.163511,27.605,-1864.4886262861,-1877.4040165241,-1888.072924542,-1733.996874718
OC1CC2OC3C2CC13,2.6098,72.43,-0.2419,0.0704,0.3124,893.2258,0.16287,28.079,-1845.1061282941,-1857.936177308,-1868.605085326,-1714.662694919
CC#CC(O)C(C)CO,0.8148,84.18,-0.2494,0.0379,0.2873,1774.1265,0.178572,40.503,-1967.9742730211,-1979.2455896791,-1991.1004897071,-1829.255878463
CCC(C)COCC#N,4.5619,84.76,-0.2813,0.011,0.2923,2087.1706,0.191593,38.341,-2057.2110728931,-2069.8026684871,-2082.25056452,-1911.1577256341
NC(=O)C1OCC1C=O,3.9533,65.33,-0.2442,-0.0552,0.1891,1094.9158,0.123024,30.93,-1579.447683108,-1588.160018064,-1597.0499380671,-1471.312194683
CC(CO)C(=O)C1CO1,0.898,71.94,-0.2486,-0.0293,0.2193,1374.6413,0.156535,35.286,-1799.6719666581,-1810.2963215371,-1820.9652295551,-1672.223006231
CC12C3OC1CCC23O,0.7923,74.01,-0.2147,0.0689,0.2836,975.8805,0.159363,31.875,-1841.5425046831,-1853.3992872381,-1864.068195256,-1712.066690186
c1cc2ncccn2c1,2.899,84.49,-0.1964,-0.0395,0.1569,951.5405,0.117104,24.966,-1661.5754335191,-1671.1349056251,-1679.431829623,-1557.613507453
CC12CC3(C)CCN1C23,1.3534,85.5,-0.2298,0.0861,0.3159,1093.7926,0.195131,33.704,-2092.7029819331,-2107.0585053261,-2119.506401359,-1943.4480837561
O=C1CC=CC2CCC12,2.8858,80.65,-0.2306,-0.0143,0.2163,1063.9946,0.161338,29.823,-1928.0785058191,-1940.198842154,-1950.867750172,-1799.136073972
CCN1CCC1=O,3.6256,62.9,-0.2399,0.0391,0.2791,815.7186,0.137018,25.99,-1519.069394637,-1528.625729198,-1537.516904219,-1414.616129024
CC1COCCC2OC12,1.0826,78.29,-0.2457,0.0845,0.3302,1149.4663,0.183966,32.593,-1980.5313556201,-1993.951263094,-2005.805535613,-1838.213569438
CC1(CN1)C1=NCCO1,1.8464,77.06,-0.2402,0.0223,0.2625,1208.8499,0.160372,31.638,-1809.737838527,-1821.198662903,-1831.866943412,-1681.276078574
C(C#CCO)O,1.4538,51.62,-0.2515,0.0292,0.2807,921.7788,0.09418,24.334,-1126.8944673981,-1132.795562034,-1139.314753035,-1051.765952373
CC1C(O)C(O)C1C#C,1.9466,76.81,-0.2491,0.0333,0.2824,1087.6044,0.157209,36.092,-1832.227761087,-1843.193480862,-1853.86238888,-1703.804906692
C1C2N=C3OCC=C3C12,3.6688,77.97,-0.2271,-0.0271,0.2,977.0089,0.127586,25.814,-1679.373471286,-1689.6464211251,-1698.535713619,-1568.996520713
C1C2OC3CCCC12O3,1.8235,73.5,-0.2376,0.0807,0.3183,909.7438,0.162186,28.357,-1849.9078271621,-1862.607354304,-1873.276262322,-1719.590523096
C1CC(=O)C=C1CC=O,2.2305,78.63,-0.241,-0.0622,0.1788,1415.5765,0.134844,30.619,-1769.0030917921,-1778.639747505,-1788.1226635131,-1655.1547614311
NC12CC1OC2=N,1.5596,55.26,-0.2443,0.0186,0.2629,626.2045,0.102641,23.52,-1239.281956807,-1246.982747255,-1254.094934261,-1153.01641205
CC1CC(C1)=NO,1.0383,65.04,-0.2394,0.0102,0.2496,910.3952,0.135534,27.432,-1471.642264417,-1481.1753811451,-1490.066556166,-1366.895952101
N=C1NCC2=C1ON=C2,5.8371,71.56,-0.2405,-0.0429,0.1976,992.603,0.104146,25.734,-1448.406233656,-1456.639779245,-1464.343707238,-1351.185636777
C#CCCC1CC1C#C,1.0369,88.23,-0.2438,0.046,0.2898,1659.6988,0.156451,36.279,-1916.047903271,-1926.7826997341,-1937.451607752,-1789.2433945871
NC1=CN=C(N1)OC=N,3.2852,72.36,-0.2006,0.0092,0.2097,1421.6279,0.114091,30.251,-1483.649649132,-1491.62654354,-1499.923467538,-1381.291008561
O=C1C2C3CC1OCC23,3.8133,71.15,-0.2264,-0.0151,0.2113,880.7707,0.139122,26.634,-1748.4214241011,-1759.394673984,-1768.876962483,-1631.697219993
C1C2NC3C1OC23,1.1491,55.48,-0.23,0.0734,0.3034,513.8613,0.11675,19.333,-1333.282177498,-1342.859219856,-1350.564402867,-1239.612026541
NC1C2CNC12C#N,3.0219,67.74,-0.229,0.0038,0.2328,874.9834,0.120896,27.349,-1449.287256292,-1458.072382292,-1466.36930629,-1348.198066428
OCC(O)C(O)C#C,1.6984,62.98,-0.2611,0.0283,0.2895,1125.3694,0.127106,33.798,-1500.8277080071,-1509.110826807,-1518.001374319,-1394.939329311
CC(=O)C#CCO,4.7432,61.49,-0.2573,-0.0481,0.2092,1157.3028,0.098529,27.325,-1296.8383373051,-1303.092091999,-1310.204279005,-1213.62750636
c1c(nc(n1C=O)N)N,3.1278,73.8,-0.1892,-0.0303,0.1589,1182.4368,0.114425,31.128,-1502.151751997,-1510.283641128,-1518.580565126,-1398.887615939
c1c(c(nc(=O)o1)F)F,4.0411,53.04,-0.2747,-0.0892,0.1855,1015.4831,0.052453,24.359,-1137.0023823701,-1141.669166803,-1147.001110776,-1066.948532628
NC(=O)C(C=O)C1CN1,2.0249,69.63,-0.2522,-0.0526,0.1996,1245.3379,0.135015,32.752,-1644.409924824,-1653.761691451,-1663.24397995,-1529.60338822
c1(nc(=O)[nH]nn1)N,3.4461,56.5,-0.2531,-0.08,0.173,792.4216,0.07424,23.636,-1091.868797545,-1097.567206774,-1103.492774261,-1016.28847604
CC1CCC1C(C)=NO,0.5854,85.36,-0.236,0.0164,0.2524,1356.8878,0.192364,37.533,-2026.2874293731,-2039.4406455221,-2051.887914046,-1878.9759265691
CC1C2C3C4C(CN14)N23,0.5881,76.91,-0.2048,0.0664,0.2712,889.3615,0.162305,27.848,-1814.1241264371,-1826.8857769701,-1837.554684988,-1683.6819480801
CC(C)C(C)(C)C1CC1,0.0966,95.02,-0.2683,0.0788,0.3471,1379.4262,0.250384,42.987,-2463.639239558,-2480.7099943941,-2496.122870452,-2283.325783426
OC12C=CC3C(C=C1)C23,1.3131,76.94,-0.2299,0.0075,0.2373,866.8267,0.137053,28.859,-1782.0276685961,-1792.732344627,-1802.215260635,-1665.828689521
CN(C)CC1(CC1)C#N,4.4653,84.29,-0.222,0.0389,0.2608,1334.3538,0.181516,36.415,-1982.668651274,-1995.1014870911,-2006.95575961,-1841.618433272
Cc1c(ocnc1=O)N,6.5127,71.07,-0.2274,-0.0295,0.1979,1058.6771,0.113122,30.32,-1551.6741347681,-1559.839281876,-1568.136205874,-1448.950911468
COC(=O)C(=O)CCO,0.6412,66.6,-0.2536,-0.0713,0.1823,1697.6193,0.132267,34.652,-1654.6690694651,-1663.2082119371,-1672.691127945,-1541.3961648571
OC1C2CC1N2CC#C,1.5007,78.8,-0.2225,0.0459,0.2684,1325.0013,0.146136,32.724,-1720.5085687631,-1731.199439596,-1741.275351609,-1598.5201916541
O=C1CC2C3CC2C3C1,2.7804,79.0,-0.234,-0.0137,0.2203,1066.3975,0.161635,28.296,-1905.452413806,-1917.9812585001,-1928.650166518,-1776.3167091871
N#CC12CC1OCOC2,2.5473,69.24,-0.2764,0.0189,0.2953,1047.5745,0.125997,28.333,-1620.796761154,-1630.354978242,-1639.244898245,-1511.089362684
CC(C=O)C1(CO1)C=O,0.3938,69.5,-0.2621,-0.0435,0.2186,1144.516,0.131969,32.99,-1681.6594865731,-1690.853748441,-1700.336664449,-1567.352447133
Cc1cc([nH]c1C#N)C,4.8411,86.51,-0.2182,-0.015,0.2032,1290.828,0.13634,32.661,-1787.7267053341,-1797.0740793981,-1806.556367897,-1673.0939887231
CC1(C)OCOC1=N,1.5918,64.84,-0.2663,0.0232,0.2895,841.0397,0.141681,29.629,-1615.885248211,-1625.97622044,-1635.459136448,-1501.992364711
CCn1c(c(cn1)O)O,2.189,71.52,-0.2026,0.0364,0.239,1209.7214,0.13578,33.084,-1646.192677893,-1655.538796939,-1665.021712947,-1531.09685964
CC(OC=N)C=O,3.0597,57.05,-0.2654,-0.0409,0.2245,945.7892,0.110468,26.639,-1327.059798254,-1334.446834202,-1342.151389704,-1236.458793816
C#CC1CC1C#N,4.0519,60.93,-0.2658,0.0098,0.2756,725.5233,0.089468,24.275,-1280.288414939,-1286.7492476031,-1293.268438604,-1201.887440479
COC1C(C)COC1=O,3.4836,71.82,-0.2472,0.0019,0.2491,1165.0472,0.158862,32.986,-1833.5028593751,-1844.6373790711,-1855.306287089,-1705.145893425
CCC[NH+](C)CC([O-])=O,5.2828,79.99,-0.2429,0.0209,0.2639,1782.5203,0.192647,37.598,-2019.3735352111,-2032.2569224901,-2044.7048185231,-1872.5847474041
CNc1c[nH]cnc1=O,7.05,77.73,-0.1982,-0.0142,0.1839,1126.9367,0.126747,30.049,-1606.764404896,-1615.902818463,-1624.792738466,-1497.301734936
CC12CC1CCNC2=O,3.6242,79.02,-0.2349,0.0262,0.2611,1080.9023,0.173303,32.501,-1952.1434759691,-1964.6955384961,-1975.957442519,-1816.4126517601
CC1C2C3CC3(C)CN12,1.6679,84.91,-0.2176,0.0851,0.3027,1083.8738,0.195525,33.771,-2088.2972412441,-2102.6094665161,-2115.057362549,-1939.1634523041
CC1(C=C(CO1)C=O)C,3.3249,81.69,-0.2463,-0.0637,0.1826,1324.8822,0.156879,34.119,-1879.1459815081,-1890.171942147,-1900.840850165,-1751.230781894
C(C(=O)CO)C(=O)N,2.6933,59.47,-0.2478,-0.0311,0.2167,1185.2294,0.116778,30.7,-1450.613810318,-1458.420022278,-1466.717573785,-1351.270350492
CC12OC1C(CO)C2=O,3.4099,68.92,-0.2477,-0.0365,0.2112,1186.1823,0.133674,32.434,-1668.8526553921,-1678.350631616,-1687.833547624,-1553.6915762031
CCCCCCN1CC1,1.0392,95.13,-0.2292,0.0893,0.3185,2698.4441,0.239634,39.717,-2340.8005877541,-2356.9489043601,-2371.768784413,-2168.2927160731
CNC1(C#C)C2CC1O2,2.0668,78.43,-0.2304,0.0377,0.2681,1079.6621,0.145941,33.027,-1721.427869448,-1732.036536602,-1742.112448615,-1599.278222526
CN1C2CC1C(=O)C2=O,5.1492,70.22,-0.2206,-0.0766,0.144,1018.7242,0.124025,29.179,-1609.4338281821,-1618.842070619,-1627.731990622,-1499.809888409
CC1CC11CCCCO1,1.1345,86.15,-0.2361,0.0879,0.324,1279.1861,0.207066,34.88,-2167.6332041141,-2182.5873710931,-2195.628263131,-2012.3002537631
C1CC12COCOC=N2,1.4041,75.05,-0.239,0.0171,0.2561,1086.9017,0.149435,29.557,-1740.7808745171,-1752.0126581081,-1762.0885701211,-1617.875706759
COC(CO)CC#C,1.6774,70.18,-0.2509,0.0454,0.2963,1184.634,0.150725,33.995,-1680.1183244691,-1690.0580670291,-1700.134606551,-1561.639605197
OC12CC3C(C13)C21CN1,0.6823,75.04,-0.2378,0.0493,0.2871,944.179,0.148343,30.2,-1746.0061419601,-1757.4086079991,-1767.483892503,-1622.7276063471
COC1C2C(C)CC12C,0.9962,86.88,-0.2342,0.0823,0.3165,1264.4583,0.204348,37.326,-2143.745191502,-2157.9777231311,-2171.01798766,-1989.212942635
c1cc(=O)[nH]ccc1=O,2.6941,75.68,-0.2507,-0.0832,0.1675,1131.4368,0.103606,26.961,-1541.4118525821,-1549.354233995,-1557.058161988,-1445.161384617
CC(C)C#CCC1CO1,1.6346,89.36,-0.2435,0.0532,0.2968,2129.5354,0.180025,37.064,-2011.7442807891,-2023.7842959721,-2035.639196,-1873.3948615231
O=C1C2C3C4NC1C4N23,3.611,67.03,-0.231,-0.0264,0.2046,814.2282,0.115741,24.228,-1524.3781207771,-1534.0844299891,-1542.381353987,-1420.0704372521
CN(C=O)c1ncon1,2.4915,66.12,-0.2594,-0.0354,0.224,1186.1217,0.101758,27.325,-1417.006938314,-1424.545203931,-1432.249131924,-1320.703759593
OC12C3C=CN(C13)C2=N,1.6232,70.46,-0.2228,-0.0116,0.2112,882.2411,0.113297,27.846,-1527.673798045,-1536.6854547941,-1544.981751283,-1423.9691506691
c1cocc(c1=O)F,4.3309,55.68,-0.2498,-0.0481,0.2017,790.378,0.072686,22.352,-1224.387403183,-1230.405842002,-1236.331409489,-1149.625353414
COCC1OC2CC2O1,0.3952,71.81,-0.2306,0.0883,0.3188,1196.4845,0.158057,31.6,-1784.6763840851,-1796.088890268,-1806.757170777,-1656.478177912
c1nnn(n1)CC#N,2.9651,56.2,-0.31,-0.0504,0.2596,892.5718,0.074165,21.648,-1120.242244489,-1125.988971911,-1131.913911889,-1045.576831106
CC1C2C3N2C(=O)C13C,4.2631,74.55,-0.2418,0.0064,0.2482,969.5922,0.146621,31.483,-1782.4568847521,-1793.280787493,-1803.3566995061,-1659.9526952451
O=CC1OCC=C1C#N,2.8375,71.03,-0.2542,-0.0699,0.1844,1101.3277,0.100067,28.071,-1510.2510106601,-1517.644321698,-1525.348249691,-1414.908548218
OC1CC(O)C1NC=O,1.6669,69.76,-0.2528,0.0195,0.2723,1212.4865,0.147821,32.781,-1704.3313867431,-1714.830239822,-1724.906151835,-1582.2557858831
Cc1c2c(n[nH]1)CCO2,1.0226,75.99,-0.1978,0.0221,0.2199,1099.2724,0.138351,29.34,-1699.7806914751,-1709.883586375,-1719.365874874,-1583.959472818
c1noc(=O)n1C(=N)N,3.9998,61.14,-0.2595,-0.0239,0.2356,1016.9873,0.090501,27.654,-1310.873203599,-1317.756977329,-1324.867909317,-1220.484924712
O=C1NCCC(O1)C#C,5.1919,70.41,-0.2535,0.0208,0.2743,1062.0299,0.125181,30.401,-1632.613383133,-1641.7254413221,-1650.615361325,-1523.6119322881
c1[nH]nc(n1)OCCO,3.9184,66.86,-0.2415,0.0075,0.249,1454.1332,0.126095,29.417,-1534.43520752,-1543.4838873,-1552.373179794,-1425.4086563151
C#CC1NC1(C#C)C#N,2.8017,77.33,-0.2695,-0.0261,0.2434,1143.2707,0.086424,31.695,-1428.273862409,-1434.3757599251,-1441.486691913,-1339.730459982
CC1CC(CC(N)=O)C1,3.2388,83.32,-0.2424,0.0354,0.2778,1697.4864,0.193264,37.304,-2074.1833088161,-2087.2687539931,-2099.716650026,-1927.8695453221
CC1=CCC(CO)OC1,2.4973,81.61,-0.2399,0.0222,0.2621,1445.4253,0.18273,34.747,-1994.4909208341,-2007.3943884011,-2019.249288429,-1852.8345291381
CCC1(CN=CO1)C#C,1.6427,77.68,-0.254,0.0163,0.2702,1121.1896,0.146537,33.104,-1790.942688959,-1801.3436506341,-1811.418935138,-1669.2887741471
CC(C)N=C1COCO1,1.2997,79.3,-0.2518,0.0232,0.275,1490.4584,0.170199,33.854,-1884.7690896571,-1896.5944967621,-1907.856400785,-1750.661003722
COC(CC1CO1)C=O,2.3082,73.38,-0.2464,-0.0335,0.2129,1475.2838,0.155586,34.422,-1790.9169610901,-1801.4622498351,-1812.131157853,-1664.2473668411
CC12C3CC1C(=O)NC23,3.9417,75.34,-0.2278,0.0299,0.2577,995.1547,0.149559,29.827,-1810.2467483261,-1821.5776783391,-1831.653590352,-1687.1527003591
Cc1cnc(nn1)OC,1.1315,76.06,-0.2321,-0.0656,0.1665,1266.6102,0.124229,29.74,-1589.917670773,-1598.877871784,-1607.767791787,-1480.84593892
COC1CNC1(C)C#N,3.3983,77.05,-0.2466,0.0212,0.2678,1238.6551,0.158045,34.712,-1801.6316772651,-1812.455580006,-1823.124488024,-1673.48492683
C1C23COC12CCOC3,0.723,73.92,-0.2285,0.0681,0.2966,966.1609,0.161444,29.166,-1833.5204296271,-1845.932557647,-1856.600838156,-1703.632969226
CC1OC2CC1C21CO1,2.6317,75.1,-0.2339,0.0803,0.3142,998.6471,0.159716,30.464,-1832.9004507351,-1845.0383573221,-1855.70726534,-1703.2388935741
CC(C)(C)COC1CC1,0.9119,90.03,-0.2435,0.0794,0.3229,1671.7361,0.22589,40.974,-2282.0061319991,-2297.3493545581,-2311.576238606,-2115.3974724271
CC1(C)CN2CC1(O)C2,0.9875,80.4,-0.223,0.0623,0.2853,1031.0622,0.19483,35.413,-2031.946933044,-2046.0696505981,-2058.516919122,-1882.5464527791
CCC1C=CCOC1=O,4.0556,77.98,-0.2546,0.0048,0.2594,1194.9449,0.159473,32.259,-1890.4555762151,-1901.7877612461,-1912.4560417551,-1762.5943423751
CNc1ccoc(=O)c1,6.8022,77.37,-0.213,-0.0267,0.1862,1238.8047,0.124759,30.776,-1665.2695790021,-1674.1168283931,-1683.0067483961,-1557.284065228
CCCc1nnon1,2.9806,62.94,-0.3135,-0.0679,0.2456,1169.9795,0.118266,26.428,-1401.248304797,-1409.8156851741,-1418.113236681,-1300.9190283321
Cc1c(ncc(n1)N)N,1.97,82.98,-0.1881,-0.0243,0.1638,1174.4834,0.137855,32.732,-1685.076273078,-1694.892396365,-1704.375312373,-1568.607465133
NC1=CC(=N)N=C(F)N1,6.2424,70.43,-0.2084,-0.0011,0.2072,1117.0144,0.102857,29.056,-1413.309027777,-1421.007308189,-1428.711236182,-1316.417245614
CC1[NH2+]C(C1C)C([O-])=O,5.3327,75.14,-0.2457,0.0189,0.2646,1310.7749,0.171002,34.295,-1892.7999498391,-1904.7602713791,-1916.0221754021,-1757.8773572221
CC1OCOCC(C)=C1,2.0864,82.4,-0.2399,0.0152,0.2551,1294.0597,0.18221,34.498,-1988.6274767381,-2001.528434269,-2013.383334297,-1847.3331577351
O=C1OC2CC1C2C#N,1.4842,66.13,-0.2872,-0.0251,0.2621,1049.5943,0.102732,25.868,-1514.5732926521,-1522.782992899,-1530.486920892,-1417.8565855001
CC1CC(C)C1CC#C,0.7336,90.9,-0.2539,0.0591,0.3129,1381.0315,0.204114,38.555,-2192.501385784,-2206.5713925821,-2219.61228462,-2038.64496411
CC12NC1C1CCC21C,1.7024,85.64,-0.2158,0.0806,0.2964,1067.1775,0.194391,34.568,-2068.919135815,-2083.1353522101,-2095.583248243,-1919.785974384
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CC12C=CCC3OC1C23,1.5801,79.87,-0.215,0.0215,0.2365,976.0097,0.160687,29.904,-1897.9204232791,-1910.2804680521,-1920.94937607,-1768.1590921871
C1C2C3C4CC2C1C34,0.0648,73.14,-0.2541,0.1018,0.3559,682.1979,0.158803,23.03,-1808.342258511,-1821.1585023271,-1831.235041849,-1686.4787556931
OCCC12CC(C1)CO2,1.6628,78.48,-0.2359,0.0825,0.3185,1352.1305,0.183277,33.077,-1972.0323737241,-1985.311091673,-1997.165364192,-1830.2655404441
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CCCC1C2CC1(C)O2,1.9411,86.68,-0.2284,0.0841,0.3125,1575.0657,0.204346,36.496,-2129.7096976991,-2144.0909489611,-2157.131840999,-1975.6110575511
C(CC(=O)N)C#N,4.8662,54.79,-0.2672,0.0122,0.2794,1001.9371,0.10097,26.468,-1299.064111728,-1305.567615004,-1312.67980201,-1215.628632561
CC1CC(=O)C(C)C1O,2.8687,78.37,-0.2336,-0.0113,0.2223,1216.4551,0.181315,36.202,-2013.9800953561,-2026.6331868321,-2038.4880868601,-1872.483090946
OCC1C2C(CN12)C#N,4.1835,72.86,-0.2561,0.0203,0.2764,1289.3155,0.136503,30.84,-1657.7024479711,-1667.5386515461,-1677.021567554,-1542.2194566651
COC1C2CC1(O)C2O,1.9416,72.28,-0.2408,0.0757,0.3165,1130.8352,0.157578,34.356,-1767.6903429641,-1778.8487080021,-1789.5176160201,-1639.004562298
CCCC(C)NC(N)=O,3.339,83.69,-0.2411,0.0592,0.3003,1741.7853,0.204776,40.443,-2100.796593015,-2114.1983027281,-2127.239194766,-1947.735225244
CCCC1CC2CC1O2,1.6375,85.33,-0.2417,0.0911,0.3329,1522.0526,0.207241,33.785,-2156.3574948931,-2171.3436648311,-2184.38392936,-2001.5321993231
CC(=O)c1ccccn1,2.954,79.69,-0.2432,-0.0629,0.1803,1183.8054,0.125696,28.704,-1730.192287651,-1739.547819332,-1748.437739335,-1621.236644963
CC([NH3+])C1=NOC([O-])=N1,13.0246,69.23,-0.1924,-0.0055,0.1869,1241.2342,0.123497,30.085,-1511.1696838361,-1520.214598562,-1529.1045185651,-1401.6957187141
O=COC1CCC1C#C,4.036,76.02,-0.2646,0.0049,0.2695,1307.8609,0.133835,32.202,-1720.552494393,-1730.005289969,-1739.488205977,-1606.390409532
c1c(nc(o1)C(=O)N)N,4.706,68.18,-0.2155,-0.0394,0.176,1224.3804,0.101666,30.56,-1440.030871033,-1447.163138327,-1454.86706632,-1344.038309267
C#CC1OC2COCC12,1.5221,73.33,-0.2535,0.0137,0.2672,1084.1159,0.136414,29.331,-1699.2912344551,-1709.544731515,-1719.027020014,-1583.742982213
CNC(C)=[NH+]CC([O-])=O,8.0239,76.39,-0.2371,0.0133,0.2505,1589.6011,0.15699,36.38,-1794.959374068,-1805.1099596521,-1815.77886767,-1668.227028919
NC(=NCC1CN1)C#N,4.9511,77.77,-0.2563,-0.0357,0.2205,1457.6572,0.136756,32.696,-1626.537213486,-1636.001931733,-1645.484847741,-1511.133288314
CCNC1=CC(=O)NC1,6.3001,82.39,-0.2108,0.0049,0.2157,1605.9645,0.160149,33.855,-1849.024921999,-1860.0979458131,-1870.766853831,-1720.8034979931
CCOCC12CCC1N2,0.9221,83.85,-0.2463,0.0898,0.3361,1618.9216,0.193768,34.909,-2022.4602519821,-2036.029506598,-2048.477402631,-1875.014462252
CC1=NC(CO)C(=N)N1,5.5175,76.1,-0.2331,-0.0061,0.2271,1260.5032,0.14821,33.233,-1723.008564619,-1733.3197925071,-1743.39570452,-1600.867075314
CC1=C(CCCN1)C=O,5.8921,87.76,-0.201,-0.0172,0.1838,1269.0301,0.171908,33.959,-1955.1448515161,-1967.1158407091,-1978.377744732,-1820.4701249541
CC1CCC(C1)C(C)=O,2.5338,86.1,-0.2388,-0.0053,0.2335,1460.5017,0.205384,36.543,-2194.0299977081,-2208.2349189411,-2221.275810979,-2040.6755832341
OC1CC11CC2CC12,1.4954,71.84,-0.231,0.0733,0.3043,919.3948,0.153899,29.016,-1728.280895237,-1739.688381348,-1749.76492087,-1607.7659092601
CC#CC12CC1(C)CO2,2.0194,88.27,-0.2152,0.0251,0.2403,1435.224,0.15673,34.665,-1876.0184766521,-1886.8354767941,-1897.503757303,-1749.3670801641
CCC1C(=O)CC11CN1,2.4074,79.79,-0.2376,-0.0242,0.2134,1272.6187,0.169605,34.2,-1915.9487568491,-1927.968064235,-1939.229968258,-1781.279050359
OC(CC#CC=O)C#N,0.8137,74.62,-0.2767,-0.073,0.2037,1923.4034,0.097832,32.251,-1485.7066236341,-1491.9873612151,-1499.691289208,-1392.472591432
CCC1OCC2OCC12,2.1081,78.06,-0.2444,0.0799,0.3244,1232.0396,0.183772,31.937,-1982.08130285,-1995.48489509,-2007.339795118,-1840.030835502
C1C2CC3CC(C3)C12,0.1531,76.83,-0.2515,0.0853,0.3368,796.2535,0.181479,26.65,-1931.248681287,-1945.188793722,-1956.451325254,-1796.6210179001
OCC1CC2OC12C#C,0.7811,76.13,-0.2447,0.018,0.2627,1225.48,0.133576,32.937,-1684.8798627611,-1694.4474924841,-1703.930408492,-1569.868758223
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CN1N=CN=C(O)C1=N,1.4386,73.3,-0.2135,-0.0512,0.1623,1037.2349,0.114805,28.843,-1479.198727795,-1487.707122326,-1496.004046324,-1375.687353191
CC1CC(=O)C11CC1O,2.9059,77.4,-0.2343,-0.0176,0.2167,1165.4144,0.156885,34.492,-1858.6590676761,-1869.70699113,-1880.375899148,-1730.701824959
COC12CN=C3NC1C23,2.9158,73.86,-0.2289,-0.0511,0.1778,1005.8197,0.134768,29.803,-1589.359815272,-1599.6459428001,-1609.128858808,-1473.02090169
CC1N2C=NCC2C1=O,2.0088,72.8,-0.2392,-0.0357,0.2035,1004.9718,0.137097,28.913,-1693.381982202,-1703.644264388,-1713.127180396,-1577.314780017
CCC1C(O)C1(O)C#C,1.5002,80.03,-0.2325,0.0187,0.2512,1324.0042,0.15566,37.722,-1826.6730514191,-1837.157471791,-1847.8263798091,-1699.348337774
C#CC1(CC=CC1)C#C,0.7751,84.59,-0.248,0.0161,0.2641,1101.185,0.134026,33.437,-1799.355074613,-1809.0224782671,-1818.505394275,-1684.5347328111
CC12CC(C1)OC(=N)O2,4.6859,73.4,-0.2399,0.0536,0.2936,1013.396,0.14838,30.272,-1756.6148091141,-1767.889263317,-1777.96517533,-1633.4046719821
NC(C#N)C1=CC=NO1,5.1412,68.22,-0.2717,-0.0392,0.2325,1141.466,0.102176,28.321,-1446.3279238481,-1453.77520066,-1461.479128653,-1350.605818461
CCN1C=NCC1=O,2.7214,66.3,-0.2436,-0.015,0.2286,938.8683,0.131518,27.341,-1573.217146247,-1582.631663774,-1591.522211286,-1466.476610329
CC1CN1CC1(C)CO1,1.9917,82.8,-0.2292,0.0814,0.3106,1472.9978,0.191941,36.697,-2021.316930584,-2034.6389466541,-2047.086842687,-1873.893731178
c1cncc(c1O)C#N,2.4988,74.25,-0.2745,-0.0628,0.2116,1053.6067,0.092029,26.261,-1489.364373595,-1496.5418215371,-1503.652753525,-1399.40154581
C#CC1CCC=CC=C1,0.7976,90.87,-0.2183,-0.0262,0.1921,1282.4847,0.16012,32.63,-1951.1683269831,-1962.7904211721,-1973.45932919,-1823.087464993
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CC12OC(=O)C3CC1C23,4.4185,71.3,-0.2584,0.0111,0.2695,967.6331,0.137118,28.358,-1747.1168328901,-1757.7926435071,-1767.274932006,-1630.562683721
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CN1CC11C2CC1OC2,2.1056,79.21,-0.2208,0.0869,0.3077,1070.8311,0.171989,30.98,-1885.606186663,-1898.5341270811,-1909.796031104,-1749.3702177091
C#Cc1c(cno1)N,4.0659,68.27,-0.2154,-0.0367,0.1786,868.1289,0.08386,26.201,-1261.07973694,-1267.339139215,-1273.857702707,-1179.952235875
C1CC2C3OC(C1)C23,1.5658,69.58,-0.2241,0.0843,0.3084,756.4814,0.157301,25.23,-1746.3098563161,-1758.5362416721,-1768.612153685,-1624.836664096
c1coc2c1c(no2)N,3.9314,65.2,-0.2259,0.0052,0.2311,979.3957,0.091781,25.833,-1381.64304111,-1389.090945431,-1396.201877419,-1290.934732633
CN=C(CO)N(C)C=O,3.0213,76.83,-0.2525,-0.0269,0.2256,1313.2374,0.157416,36.17,-1768.293379113,-1778.635982451,-1789.30426296,-1640.735859629
CC1(CCNC=O)CO1,2.5409,76.51,-0.2509,0.0297,0.2806,1625.4586,0.169276,35.542,-1881.638447256,-1893.0779363261,-1904.3392128401,-1748.327297751
N=C1CCC(CO1)C#N,1.4345,74.84,-0.2754,0.0008,0.2762,1283.8305,0.138158,29.937,-1711.4021581551,-1721.462382443,-1730.944670942,-1595.600392277
CC(C)CN=CNC=O,2.0253,87.99,-0.2533,-0.021,0.2323,2024.6033,0.180885,37.142,-1965.378895797,-1977.447148885,-1989.302048913,-1825.081061086
CC1C2CC(C#N)C12,4.1684,71.81,-0.2765,0.0287,0.3052,888.8617,0.143229,28.173,-1694.7116737731,-1705.170993785,-1714.653909793,-1580.9982578471
CCCC1(CO)CCO1,1.6865,81.55,-0.2504,0.0745,0.3249,1464.0832,0.204847,37.464,-2105.289557455,-2119.3376014381,-2132.378493476,-1951.3609722461
CC12OC1CCC2O,1.7644,66.5,-0.2487,0.0812,0.3299,862.8278,0.154004,29.689,-1713.685663406,-1724.860343678,-1734.9368832,-1593.152479668
CC1(O)C(NC1=O)C=O,3.0582,65.95,-0.2563,-0.0363,0.22,1072.906,0.121306,33.094,-1590.297941227,-1598.641300891,-1607.530593385,-1481.821087906
CC(=O)CC(O)C1CN1,3.2774,76.15,-0.2373,-0.0316,0.2057,1543.9054,0.169479,35.24,-1872.2785230121,-1883.9552104841,-1895.217114507,-1737.987831958
CC1C2NC2(C)C1(C)O,0.6029,82.19,-0.2213,0.0749,0.2962,1129.3596,0.191948,38.43,-2031.9073999771,-2045.2306710651,-2057.678567098,-1883.391707402
CC12CN(CC1)C2C=O,3.4292,78.81,-0.2322,-0.0316,0.2006,1051.838,0.171726,31.788,-1911.041636469,-1923.7110431791,-1934.972319693,-1775.192213059
CC1C(N1C=O)C(C)=O,5.2776,76.23,-0.2487,-0.038,0.2107,1283.9559,0.144338,34.233,-1763.3410780851,-1773.181046714,-1783.256331218,-1642.362362957
NC1C(O)C1C#N,3.0844,54.86,-0.24,0.0219,0.2619,677.6644,0.101905,25.865,-1254.765741382,-1261.790077128,-1268.901636625,-1169.390631896
C1COC(=O)NCC1=O,1.8686,65.68,-0.2488,-0.0368,0.2119,1134.7137,0.125672,29.19,-1607.8939210961,-1617.1088907611,-1625.9981832551,-1498.78014614
O=C1C2CCC=CC1N2,1.8421,77.1,-0.2276,-0.0168,0.2108,984.7606,0.150221,29.183,-1798.4269888021,-1809.8131396071,-1819.888424111,-1675.44275491
CC1C2CC1([NH2+]2)C([O-])=O,10.1068,73.69,-0.1926,0.0256,0.2182,1091.3217,0.148042,31.461,-1709.6539180811,-1720.3152959911,-1730.391208004,-1587.829320821
CCC(=O)C1OCC1O,1.3796,71.63,-0.2438,-0.0266,0.2173,1293.9677,0.156859,34.131,-1808.8329705491,-1819.691386285,-1830.360294303,-1681.384010122
CC(CO)C1CN2CC12,1.9542,81.38,-0.2309,0.0723,0.3031,1410.7988,0.193976,35.572,-2017.5725843811,-2031.1713319201,-2043.619227953,-1869.6178848521
CCC(C(C)O)C(C)O,0.3634,85.39,-0.252,0.067,0.3189,1398.6319,0.22588,43.391,-2238.7751544621,-2253.6088397131,-2267.835723761,-2072.25434615
OCC1CC2CC1CO2,1.6037,77.12,-0.2355,0.0766,0.3121,1157.2628,0.185399,31.501,-1989.7469527941,-2003.4341791021,-2015.28907913,-1847.2584841641
CC1CN1CCC1CC1,1.2093,91.05,-0.2196,0.092,0.3116,1930.3851,0.216667,37.372,-2201.817384398,-2216.801671809,-2230.435559852,-2041.80133438
CC1(OCOC1=N)C#N,3.5703,66.33,-0.291,-0.015,0.2761,985.4689,0.112358,29.905,-1527.2790948841,-1535.421024159,-1543.717948157,-1424.578461908
CC(=NO)C(=O)N(C)C,3.1733,78.49,-0.2378,-0.0263,0.2115,1363.0391,0.156176,37.254,-1755.3221405741,-1765.410602767,-1776.079510785,-1628.137361436
CC(C#N)C(O)CC#N,5.4802,73.4,-0.306,0.0024,0.3084,1456.8177,0.134173,34.806,-1705.208644325,-1714.045853572,-1723.52876958,-1591.077934914
O=C1CC2C3C4C3N2C14,3.1225,70.31,-0.232,-0.0228,0.2092,866.3351,0.126703,25.147,-1645.7703643361,-1656.212741605,-1665.102661608,-1535.2861097241
Cc1cc(ncc1F)C,2.1534,79.19,-0.2428,-0.0232,0.2196,1223.7663,0.135243,31.166,-1767.714188306,-1777.4104573741,-1786.8933733821,-1653.042566137
OCC1(CO1)C1CO1,2.4751,60.06,-0.2636,0.0718,0.3354,946.3487,0.129322,28.519,-1500.270480015,-1509.602166354,-1518.4927138661,-1393.319728582
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CC(=O)C12NC1C1OC21,3.4448,69.98,-0.2324,-0.031,0.2014,1066.2603,0.122202,29.852,-1571.56491505,-1580.821927818,-1589.711220312,-1462.301165443
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COC1C2CC2(C)C1O,1.2999,79.24,-0.2411,0.0743,0.3154,1238.4999,0.181177,35.816,-1964.6296500511,-1977.302821815,-1989.157721843,-1823.1520984201
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CC(C=O)N1CCC1,2.829,72.96,-0.2265,-0.0227,0.2039,1115.0659,0.164148,30.899,-1765.4620585051,-1776.914725264,-1787.584260791,-1639.533552385
CC1(C)C2CC=CC12O,1.401,83.79,-0.2234,0.0146,0.238,1084.662,0.181615,35.784,-2039.2467452411,-2052.2870097701,-2064.141909798,-1897.0682660571
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c1c(cncc1F)N,3.4371,64.34,-0.2188,-0.0196,0.1992,885.1596,0.097218,25.01,-1368.24572396,-1375.773949433,-1382.884881421,-1280.073179352
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Cc1c2c([nH]n1)nno2,2.557,66.85,-0.2581,-0.0633,0.1948,981.6803,0.09061,26.009,-1319.244173659,-1326.397776259,-1333.508708247,-1228.63752164
c1cc(nc(c1N)N)O,2.3028,77.9,-0.1838,0.0004,0.1842,1149.0003,0.127515,31.271,-1626.2334991301,-1635.536947564,-1644.426867567,-1516.095001977
CCCC1C2OC1C2=O,3.0665,77.01,-0.2574,-0.0116,0.2458,1547.1531,0.157578,32.474,-1826.1528464581,-1837.5063667951,-1848.1746473041,-1698.0820246121
CCC#CC12CN1CC2,1.58,92.22,-0.2221,0.0281,0.2502,1774.7914,0.170545,33.975,-1936.1652143021,-1948.0960429191,-1959.357946942,-1802.8390045811
CC1=CCC(C1)NC=O,3.9014,83.51,-0.2402,0.0206,0.2608,1469.6005,0.171349,33.598,-1957.481067523,-1969.5022574361,-1980.764161459,-1823.2656775491
COC(C)COC(C)=N,1.2425,81.36,-0.2496,0.0368,0.2864,1702.8897,0.190964,38.849,-2003.137367345,-2015.6323265531,-2028.079595077,-1856.963538358
N#CC1CC(O1)C1CN1,2.6361,73.03,-0.2566,-0.007,0.2496,1336.6616,0.136908,29.808,-1664.012050966,-1673.9423808911,-1683.425296899,-1548.756845427
N=C1CC2OCC2CO1,3.2702,72.71,-0.2527,0.0241,0.2767,1108.8319,0.150461,28.514,-1748.033623539,-1759.421656871,-1769.497568884,-1625.073234989
C1OC2C3C4C2C1N34,1.6357,61.9,-0.2359,0.0795,0.3154,635.141,0.122172,21.368,-1482.7253283751,-1492.882189049,-1501.179740556,-1380.455794082
CCc1cncc(n1)C,0.8386,86.07,-0.2384,-0.0431,0.1954,1301.935,0.16,32.19,-1908.253613982,-1919.5349707841,-1930.203878802,-1780.5279220861
OC1C2NC1C2CC#N,3.1882,73.08,-0.265,0.0289,0.2939,1308.2839,0.137393,29.821,-1649.5071804311,-1659.7267920051,-1669.209080504,-1533.7298874041
CCC(C)(CC)C(=O)C,2.4642,88.37,-0.2355,-0.008,0.2275,1340.7909,0.225393,42.712,-2309.8951419951,-2324.7940881821,-2339.02097223,-2143.577646599
C#CC12CC(C1)CC2,0.7728,78.15,-0.2521,0.049,0.3011,896.4829,0.15565,28.134,-1791.728330227,-1803.4389031851,-1813.514815198,-1671.0489368921
CC12COC11CC2CC1,1.8966,81.92,-0.2303,0.0627,0.293,968.9166,0.183957,31.585,-1967.558862063,-1981.626986334,-1993.481886362,-1824.361935772
CC1OCC(=O)OC1C,3.9406,72.05,-0.2511,0.012,0.2631,1163.9001,0.158636,33.046,-1837.2390479611,-1848.5762530641,-1859.245161082,-1708.4949089581
c1c2c([nH]cn2)ncn1,3.6134,71.3,-0.2505,-0.0459,0.2045,904.7575,0.095174,22.603,-1446.739569752,-1454.729641849,-1461.840573837,-1355.426342599
CC1(CC1)C(C)(C)O,1.3504,77.36,-0.2581,0.067,0.3251,983.2897,0.197653,37.396,-2010.0468689441,-2023.5496076061,-2035.998131148,-1864.220679943
CCNc1cnoc1C,4.1205,80.36,-0.1998,0.0013,0.201,1473.0462,0.158801,33.592,-1811.09137544,-1822.004384459,-1832.673292477,-1683.6888506791
CC12OC3CC1C23CO,2.6056,75.61,-0.22,0.06,0.2801,1070.2063,0.158259,32.572,-1818.6754492141,-1830.1507062971,-1840.819614315,-1690.008493818
CC(C)C1(C)CC1(C)O,1.3208,89.1,-0.244,0.0714,0.3153,1327.6947,0.225395,43.069,-2288.215961063,-2303.3433205261,-2317.570204574,-2121.0362683011
OC12CC1NC2C=O,1.7763,61.01,-0.2298,-0.0292,0.2006,840.8882,0.11745,27.845,-1440.177708139,-1448.772698912,-1457.070250419,-1339.7279499461
OC12CC3C1C1CN3C21,0.4792,73.94,-0.2205,0.0662,0.2866,875.499,0.150239,27.376,-1753.4709890241,-1765.500336554,-1775.576248567,-1629.531058925
CCC1CCCC1C=O,2.8526,85.97,-0.243,-0.0172,0.2258,1398.714,0.20598,35.757,-2183.953458186,-2198.3140016511,-2211.354893689,-2030.2313234381
CC12CC3C4CC4C1N23,1.5541,80.72,-0.2207,0.0781,0.2988,991.2591,0.173514,29.833,-1946.7625862941,-1960.0915049631,-1971.353408986,-1810.2323156191
CC(=O)OC(CO)C#N,4.337,66.84,-0.2931,-0.0148,0.2783,1325.5179,0.12129,33.56,-1598.4298303581,-1606.365936681,-1615.255856684,-1491.765223029
C1CCN(C=CC1)C=O,3.8738,85.27,-0.2188,-0.0011,0.2177,1292.5142,0.173639,31.621,-1952.645483169,-1965.225783601,-1976.487687624,-1817.244728694
CC1CN(C1C)C(N)=O,3.8185,80.22,-0.2282,0.0608,0.289,1320.7183,0.182279,36.635,-1962.4327410421,-1974.805963504,-1986.660863532,-1821.4032308371
CC1(O)C2COC(=O)C12,3.4683,68.38,-0.261,0.0075,0.2685,1046.9634,0.135713,31.11,-1704.9595232521,-1715.004059815,-1724.486975823,-1588.825177604
CC12OC3C1C=CC23C,1.6463,79.17,-0.2265,-0.0026,0.2239,950.0495,0.157983,32.089,-1875.500154218,-1887.431610344,-1898.099890853,-1746.092738202
CCOC(C#N)C#N,4.5876,63.51,-0.3134,-0.0368,0.2766,1140.5867,0.105232,29.087,-1414.1831478141,-1421.17610811,-1428.880663612,-1321.538346563
C#Cc1ncon1,1.0381,52.08,-0.2778,-0.0529,0.2249,651.7952,0.05546,19.13,-987.891811263,-992.515297575,-997.255500561,-928.063220676
Cc1ccc[nH]1,1.9162,55.77,-0.1934,0.0496,0.243,523.1127,0.109918,20.832,-1303.798039624,-1311.800034392,-1318.912848907,-1220.065121191
CC(C)CC(C)C(C)C,0.0549,99.66,-0.2921,0.0799,0.372,1827.8755,0.27259,45.786,-2605.397287712,-2623.4318963721,-2640.03076444,-2413.70081832
Cc1c(c(oc1C)C)C,0.5657,88.46,-0.1925,0.0348,0.2273,1312.7512,0.180082,37.377,-2077.6923391441,-2089.7499245791,-2101.604824607,-1937.2771602501
OC1CC2(CN2)C2OC12,3.8871,71.33,-0.2452,0.0607,0.3059,1096.5579,0.148531,30.584,-1721.059521665,-1732.185883744,-1742.261795757,-1598.07089521
C#CCc1c[nH]cn1,3.281,67.76,-0.2222,0.0311,0.2533,1012.4001,0.10817,26.606,-1468.285718776,-1476.2080199011,-1483.912575403,-1374.620587891
O=C1CC2OCOCC12,3.5035,68.32,-0.2467,-0.0242,0.2225,1007.5335,0.137042,28.152,-1687.3930363061,-1697.933932488,-1707.416848496,-1571.0603978141
C#Cc1cccc(c1)F,1.1105,82.19,-0.2382,-0.0375,0.2007,1209.72,0.100969,28.347,-1606.037749474,-1613.9242825861,-1621.62758307,-1510.215870156
O=CNC1=NCC2NC12,5.8978,73.02,-0.2377,-0.0183,0.2194,1215.7161,0.126224,28.444,-1578.043945475,-1587.468503146,-1596.358423149,-1468.52166216
CC12C3CC3N1CC2O,1.3596,78.09,-0.2137,0.0605,0.2742,989.4621,0.170962,32.843,-1879.6944243741,-1892.3889314441,-1903.650835467,-1743.4465327491
O=C1OCC11OC1C#C,3.6635,65.49,-0.278,-0.0282,0.2497,1075.7703,0.087024,28.358,-1405.066069553,-1411.710762354,-1418.821694342,-1315.9679491701
OC12C3C1C1OCC3C21,1.0245,69.84,-0.2297,0.073,0.3027,924.6148,0.138002,27.164,-1699.8296371771,-1710.870658032,-1720.35357404,-1582.8217990011
OC1C2NC2C=CC1=O,4.3195,70.99,-0.2503,-0.0632,0.1871,986.8508,0.125907,28.66,-1625.205011879,-1634.8636304071,-1643.75355041,-1515.286142876
CC1=NCC(=N)N1,3.828,60.78,-0.2269,0.0032,0.2301,739.6791,0.114643,24.491,-1350.831094192,-1359.055227146,-1366.760410157,-1258.395253438
CC1C2OC3CC3C12C,1.3959,81.37,-0.2298,0.0884,0.3182,1051.7567,0.182936,33.387,-2016.156924077,-2029.6144820911,-2041.469382119,-1873.726813784
CC1C=CC2C1OC2=O,4.2016,73.34,-0.2529,-0.0062,0.2466,1097.8404,0.137127,28.759,-1763.9736071571,-1774.3852364851,-1783.868152493,-1647.9559781831
CC1CN1C1CCC1C,1.1795,90.27,-0.219,0.08,0.2989,1394.2846,0.216861,37.128,-2205.581810889,-2220.76062609,-2234.394514133,-2044.748744153
C1CC1C(=O)NC=O,5.6463,65.23,-0.2494,-0.0302,0.2192,1123.0286,0.11854,27.734,-1499.063152699,-1507.418435034,-1515.715359032,-1399.284201627
CC(C)C(=O)NC1CC1,3.2407,83.88,-0.2362,0.0342,0.2703,1596.6219,0.192851,37.763,-2068.2621338921,-2081.237137485,-2093.685033518,-1921.861774156
OC12CCC1=CCC2=O,1.8434,75.32,-0.2364,-0.0256,0.2107,998.0506,0.135548,30.574,-1732.3741364441,-1742.521584483,-1752.004500491,-1616.5968434171
C1CCC2(C1)CO2,1.809,63.41,-0.2542,0.0787,0.3329,729.4682,0.149795,24.757,-1611.946374218,-1623.009357888,-1632.493528914,-1500.227809403
CC12CC3CC(C1)C23O,1.1433,81.62,-0.2286,0.0748,0.3034,1002.5379,0.182848,33.346,-2017.8788087731,-2031.4085303221,-2043.26343035,-1875.278643541
CCOC(=O)CC(=O)C,2.5251,74.32,-0.2498,-0.0223,0.2275,1613.0069,0.155823,35.696,-1849.6844339581,-1860.0132320981,-1870.6821401161,-1723.56014503
CC#CC(C)COC=O,4.3425,82.89,-0.2578,0.0068,0.2645,1998.9825,0.155732,36.431,-1864.2765282441,-1874.2576863981,-1884.926594416,-1739.5371516791
CN1C2C3CN=C1C23O,2.9799,75.08,-0.2155,-0.0561,0.1594,962.9785,0.134184,30.96,-1591.119978017,-1601.326411902,-1610.80932791,-1474.493037804
CC(C)(C)C(=O)CO,3.7822,71.34,-0.2371,-0.0075,0.2295,1100.2709,0.173102,36.534,-1846.1346155451,-1857.5697120521,-1868.832243584,-1714.161942737
C1C(=CC(=O)CN1)CO,5.0112,76.7,-0.2115,-0.0441,0.1673,1309.5642,0.148322,32.155,-1758.7313969711,-1769.232760086,-1779.3086720991,-1636.839028739
CC1(CNC(=O)C1)C=O,3.8015,72.39,-0.2455,-0.0342,0.2113,1143.2494,0.147246,32.469,-1788.6554186541,-1799.119131229,-1809.195043242,-1666.806976052
OC1C2C1C1(CN21)C=O,3.5269,70.28,-0.2379,-0.0447,0.1933,1179.5608,0.122472,30.268,-1563.203357625,-1572.435897542,-1581.325817545,-1453.7570028991
CC1CC(CO1)C=O,2.6723,68.35,-0.2447,-0.0211,0.2235,1071.109,0.153402,29.305,-1723.24639053,-1734.0935111041,-1744.170050626,-1604.056076052
OC1C2OCC3CC2C13,1.5484,73.05,-0.2442,0.0727,0.3169,904.8492,0.162455,28.591,-1839.392658849,-1852.02378751,-1862.692695528,-1709.160068498
CCC1C2CC3C2OC13,1.6718,80.82,-0.2349,0.0781,0.313,1130.4918,0.184572,30.684,-2012.1509066211,-2026.0596436061,-2037.913916125,-1869.7484067241
CC12COCC1(C)O2,2.5495,67.52,-0.2486,0.0812,0.3298,865.7479,0.152621,30.059,-1710.9258788241,-1721.89724618,-1731.973785702,-1590.541414719
OC1CC2(CCC12)C#C,1.3885,81.92,-0.2466,0.0385,0.285,1168.4761,0.158378,33.773,-1874.725180603,-1886.195417614,-1896.864325632,-1746.235810254
CC1COC1C1CN1,2.0377,70.53,-0.2407,0.0733,0.314,950.5804,0.166501,29.435,-1747.1249905071,-1759.006873422,-1769.676408949,-1620.490536762
C1CN1CCC(=O)C=O,1.4059,74.16,-0.24,-0.0956,0.1443,1708.129,0.144689,32.916,-1739.0439296051,-1749.045168047,-1759.12108006,-1618.744806724
CC12OC1CNC2C#N,5.6393,72.25,-0.2463,0.025,0.2713,1061.7794,0.136236,30.874,-1685.866306909,-1695.8160896131,-1705.298378112,-1569.916448907
CC1CC=CC=CCO1,1.1665,87.15,-0.2255,-0.0227,0.2028,1186.3492,0.183799,33.543,-2038.7309328431,-2052.0585964941,-2063.913496522,-1896.5888491811
CC1C2CN3CC2(O)C13,1.0057,77.98,-0.2221,0.0688,0.2909,1012.4057,0.17272,31.244,-1888.8767635711,-1901.9107530101,-1913.172029524,-1752.386025963
CCC1C2C1C(O)C2O,1.4256,78.54,-0.2434,0.0612,0.3046,1336.3309,0.18208,35.424,-1964.5625065881,-1977.4270685971,-1989.281968625,-1823.0083988591
Cc1cc(c(=O)[nH]c1)C,3.8176,84.92,-0.2048,-0.0284,0.1764,1241.7316,0.14867,32.286,-1857.813813053,-1868.4049099551,-1878.480821968,-1735.729427067
CC1(C)OC(C=C1)C#C,1.5675,83.2,-0.2452,0.0081,0.2533,1201.8206,0.156419,35.368,-1897.21698569,-1908.283734414,-1918.952642432,-1769.249702829
CC1COC(C=O)=N1,3.9075,64.29,-0.2618,-0.0753,0.1865,1015.4574,0.118394,26.848,-1487.9493408001,-1496.438282552,-1504.735834059,-1387.909973493
CC1OC1C1OC1C#N,3.7636,70.86,-0.2827,-0.0095,0.2732,1345.4258,0.122273,31.044,-1601.687229577,-1610.408977168,-1619.298897171,-1493.563036314
CCC12CC=CC1CO2,1.4495,82.72,-0.2395,0.0208,0.2603,1125.9152,0.183409,32.584,-2040.57141674,-2054.0208171371,-2065.875089656,-1898.4544334381
OCC1CC2(CC2)C1O,1.6203,78.8,-0.2447,0.0592,0.3038,1288.0855,0.181599,35.954,-1964.0492042261,-1976.753123931,-1988.608023959,-1822.707194539
COC1COC1(C)C#N,4.6913,73.19,-0.2764,0.0066,0.283,1225.7481,0.145175,33.86,-1738.4961142481,-1748.436484317,-1758.511768821,-1617.413232626
CCC(O)C1OC1C,1.0506,71.69,-0.2567,0.0679,0.3246,1224.7891,0.174431,34.557,-1827.154978331,-1838.868061325,-1850.129965348,-1695.197993248
Cn1c(noc1=O)N,6.224,55.78,-0.2356,0.0219,0.2576,828.4924,0.096372,26.273,-1267.925232621,-1274.86610967,-1281.977669167,-1179.875052268
N#CC1CCCCOC1,4.1783,79.43,-0.2671,0.0341,0.3011,1299.6541,0.173213,32.24,-1938.684035428,-1951.0428251831,-1962.304729206,-1803.704967001
CC1C(O)C11COC1=N,3.047,74.43,-0.2532,0.0266,0.2799,1161.6496,0.14667,33.046,-1736.7077135981,-1747.071652242,-1757.147564255,-1614.714316417
CC12CC(C1)C(=C2)C#N,4.8771,85.21,-0.2465,-0.0473,0.1992,1198.1048,0.148827,30.598,-1850.382851475,-1861.5198812071,-1871.59579322,-1727.8730143871
[NH3+]C(CC([O-])=O)C#C,6.0352,64.03,-0.2524,0.0118,0.2642,1138.8056,0.118261,29.976,-1474.521903218,-1482.683912781,-1490.981464288,-1374.5597195181
CCCCN=C(C=O)N,2.8246,85.85,-0.2422,-0.0593,0.1829,2041.8185,0.180793,37.861,-1954.3805455541,-1966.310746662,-1978.16564669,-1814.388935235
C1NC1C1=CN=CN=N1,3.0816,74.18,-0.2345,-0.0683,0.1662,1143.7179,0.115236,26.167,-1502.842011897,-1511.7407170261,-1520.037641024,-1399.535832736
CCc1c[nH]nc1O,1.8825,66.61,-0.2146,0.031,0.2456,951.5959,0.13194,28.859,-1558.139987504,-1567.4446909561,-1576.335238468,-1451.110797446
c1cnc(nc1C=O)O,0.5293,68.82,-0.2671,-0.0935,0.1737,1149.0239,0.090989,25.931,-1436.047443901,-1443.1859862851,-1450.296918273,-1346.0124525811
C(=Nc1c(n[nH]n1)O)N,4.8323,72.59,-0.201,-0.0165,0.1845,1271.3344,0.102827,29.984,-1360.85366794,-1368.075041512,-1375.778969505,-1264.434400054
O=COC1CCCC=C1,4.5099,79.91,-0.2567,0.0027,0.2595,1473.7479,0.159982,31.296,-1888.7493792441,-1900.3049574791,-1910.973237988,-1760.788998982
C#CCC12C3CC1OC23,1.9264,76.86,-0.2304,0.0506,0.281,1134.2555,0.135116,29.983,-1720.1628113041,-1730.4219559451,-1739.904244444,-1604.7959091631
COCC(C)(O)CC=O,4.2709,76.56,-0.2424,-0.017,0.2255,1626.5976,0.177972,38.834,-1936.3904900331,-1948.112358153,-1959.967258181,-1796.368131773
CC1(C)OC=NC1CO,2.5118,74.72,-0.2471,0.0157,0.2628,1185.4256,0.170513,34.709,-1888.886803715,-1900.8502628,-1912.112166823,-1754.050179831
CC12CCCC1CCO2,1.3051,83.94,-0.2417,0.0798,0.3215,1084.4959,0.20857,33.281,-2186.8061141001,-2202.1349039521,-2215.17579599,-2031.0746955341
COCCC1CC(C)O1,1.0918,84.0,-0.2434,0.0903,0.3337,1940.5947,0.203895,37.099,-2099.92121796,-2113.7904218781,-2126.831313916,-1946.780784055
N#CC12CC3CC3C1O2,4.4257,72.81,-0.2816,0.0023,0.2839,1051.8303,0.125766,27.853,-1668.932349035,-1678.748472322,-1687.638392325,-1559.0862710761
C(CO)N=C(C(=O)N)N,1.0539,72.84,-0.2456,-0.0295,0.2161,1551.6705,0.147084,36.427,-1678.871464086,-1688.520669979,-1698.596581992,-1557.543226445
CC(=O)C12NC1CC=C2,2.6911,78.24,-0.241,-0.0218,0.2192,1109.8651,0.147825,31.111,-1806.391960539,-1817.285516779,-1827.361428792,-1684.089201421
CC#CC1(CN1)C(C)C,1.8207,91.9,-0.2266,0.0442,0.2707,1459.8556,0.191736,39.139,-2079.354610485,-2092.0039369071,-2104.45183294,-1933.873551434
COCC1(C)OC1C,2.4481,72.67,-0.2533,0.0836,0.337,1201.9705,0.173726,34.45,-1822.6318934591,-1834.2778329901,-1845.540364522,-1690.614040003
OCC1C2C3C2C1C3O,0.5807,74.36,-0.2442,0.0713,0.3155,1197.8937,0.159498,31.964,-1818.1790895951,-1829.9273130931,-1840.596221111,-1689.2523454731
CCN1CC=CC(=O)C1,3.7857,83.44,-0.2204,-0.0489,0.1715,1352.5673,0.171232,32.983,-1939.663576977,-1951.9207102741,-1963.182614297,-1804.5684193851
C1C2C3COC3CN12,1.6186,66.1,-0.2279,0.0766,0.3044,745.4048,0.145352,24.361,-1623.570350934,-1634.933283906,-1644.416827423,-1508.541676144
OCC1C2OCC(=O)C12,1.2953,68.84,-0.2464,-0.0259,0.2205,1138.8411,0.13525,30.661,-1678.2226197801,-1688.0525482651,-1697.5354642731,-1563.0069473081
N=COC1C2C3CN2C13,1.6533,76.16,-0.244,0.0198,0.2638,1316.799,0.136312,28.02,-1617.7746778101,-1628.162461796,-1637.645377804,-1502.225798059
C1CC23CCC2C=CC13,0.112,86.81,-0.2287,0.0245,0.2532,1021.3146,0.185127,30.328,-2085.3090433861,-2099.3388896081,-2111.193789636,-1942.954234173
CC12C(O)CC1OC2=O,3.5607,67.46,-0.2697,-0.0018,0.2679,988.8355,0.134957,31.39,-1693.6486735271,-1703.457266706,-1712.939555205,-1577.9924897371
C1CNC(=O)C1=O,5.8034,51.44,-0.2353,-0.0628,0.1725,653.6291,0.091335,21.816,-1232.9296832001,-1239.672267405,-1246.191458406,-1154.366811418
CC1C2CC(O)C1CO2,1.2423,76.91,-0.2379,0.0751,0.3129,1029.8608,0.184699,32.505,-1993.2333927981,-2006.8597507331,-2018.714650761,-1850.3979116911
[NH3+]CC1=NC(=O)C=N[N-]1,5.1949,70.75,-0.2417,-0.0587,0.183,1169.4238,0.115078,28.634,-1481.885093824,-1490.358347851,-1498.655271849,-1378.612800149
CC[NH2+]C(C)CC([O-])=O,6.4126,79.95,-0.2444,0.0331,0.2774,1608.4552,0.193224,37.479,-2028.3255786051,-2041.3532929541,-2053.8011889871,-1881.1251448941
O=CC12OC3CC1C23,2.7697,62.47,-0.2455,-0.0348,0.2107,791.8213,0.106665,24.005,-1421.8393851231,-1430.322679294,-1438.026607287,-1327.359120047
CC#CCOC(=O)C,2.3353,71.45,-0.2553,0.0155,0.2708,1595.0278,0.126922,31.746,-1595.125995473,-1603.1374028761,-1612.027950388,-1491.842406636
COC1(CC1)C(C)O,0.4245,70.78,-0.2421,0.0704,0.3125,1003.2558,0.174441,34.882,-1820.189628431,-1832.0407634051,-1843.303294937,-1687.5856815691
CC1(CC(=O)CCO1)C,1.8676,78.69,-0.2393,-0.015,0.2243,1157.9519,0.181749,35.18,-2011.3658928621,-2024.3427789821,-2036.1976790101,-1869.410179373
c1[nH]nc(n1)NC=N,1.7956,63.25,-0.2166,0.0079,0.2244,935.3776,0.098978,24.342,-1269.008940664,-1276.305615316,-1283.417174813,-1180.840788619
CC1=CC(=O)OC1=NC,3.1892,78.94,-0.2702,-0.079,0.1913,1216.2184,0.123304,30.9,-1668.279112166,-1677.012154919,-1685.902074922,-1559.7991213
COCC(O)CC(N)=O,4.5266,73.52,-0.2341,0.0428,0.2768,1792.713,0.169092,37.426,-1840.6257140341,-1851.7501935861,-1863.0120976091,-1706.9449617281
OC1CCC(=O)COC1,2.7803,71.58,-0.2361,-0.0199,0.2161,1228.3226,0.159414,32.706,-1820.4048640181,-1831.856903268,-1842.525811286,-1691.728495987
CC1CC2C1CNC2=O,3.7887,78.86,-0.2344,0.0342,0.2686,1176.5544,0.173211,31.633,-1954.2663389161,-1966.907507721,-1978.169411744,-1818.6641540521
c1[nH]c(c(n1)O)CCO,1.376,71.51,-0.1958,0.0283,0.2241,1396.3274,0.136948,32.366,-1660.4659976071,-1669.969621412,-1679.45253742,-1545.4561480871
CC1(COC1)C(C)(C)O,3.3548,80.57,-0.2341,0.0578,0.292,1179.9478,0.203052,39.516,-2102.1708377251,-2116.129147921,-2129.170039959,-1947.5450900171
O=C(C#C)C1CNC1=O,2.68,70.81,-0.2604,-0.0665,0.1939,1139.0696,0.099241,30.24,-1495.9193326091,-1502.956218535,-1510.660146528,-1401.097075128
OC1CC=C2C=CCC12,1.3315,84.87,-0.2117,-0.0175,0.1943,1044.7028,0.161882,30.034,-1926.8404305621,-1939.1333318721,-1949.80223989,-1797.329475561
OC1CC2(O)CC(=O)C12,4.4611,68.56,-0.2361,-0.0181,0.218,1042.4866,0.133548,32.586,-1673.4886918841,-1683.207551276,-1692.689839775,-1558.162577828
CC(=O)C1(C)CC1C#C,2.6314,83.35,-0.2403,-0.0156,0.2247,1194.6815,0.155661,36.799,-1900.619966997,-1911.299542668,-1921.968450686,-1773.054289896
C1C2C3OC4CC3C2C14,1.4229,76.18,-0.2401,0.0832,0.3232,806.6633,0.164471,25.144,-1903.2724475401,-1916.745693279,-1927.414601297,-1772.43682104
CC1(CC1C#N)C1CO1,4.4934,77.42,-0.2805,0.0261,0.3066,1267.1033,0.146626,32.746,-1791.5689429411,-1801.996887503,-1812.072172007,-1669.8152541981
CC(C)(C#CC=O)C#N,2.4279,81.08,-0.2791,-0.0756,0.2036,1581.0741,0.120822,34.641,-1670.911512421,-1678.720861926,-1687.610781929,-1564.31091101
NC(=[NH2+])C1=CC(=O)[CH-]N1,10.7744,93.67,-0.1408,-0.0577,0.083,1294.9977,0.124985,33.155,-1577.478559866,-1586.2561557581,-1595.146075761,-1468.1765322101
C1C2OC3CCOC3C12,0.8981,73.33,-0.2392,0.0825,0.3217,956.2775,0.161992,28.2,-1856.8148187251,-1869.328603203,-1879.997511221,-1727.0340348541
CC1CN1C(=N)NC=O,4.6529,76.32,-0.2402,-0.0132,0.2271,1363.7712,0.147556,33.054,-1708.228217633,-1718.486734765,-1728.562646778,-1586.332084347
CC1OC2C3CC1C23C,1.5917,81.67,-0.221,0.0912,0.3122,1076.9341,0.183342,32.535,-2027.4508310591,-2041.026988274,-2052.881888302,-1884.956714848
COC(C)=NC(C)C#N,3.6632,79.14,-0.2675,0.0063,0.2738,1403.4654,0.156531,36.522,-1829.1805773831,-1839.4472521321,-1850.11616015,-1702.066706762
CCC12CC1(O)CC2=O,3.8346,77.31,-0.2336,-0.0058,0.2278,1186.6063,0.15693,34.692,-1858.1451378051,-1869.0688144771,-1879.7377224951,-1730.442663742
c1c([nH]c(n1)O)C=O,4.2199,61.82,-0.2296,-0.0482,0.1815,974.226,0.08524,24.353,-1273.8351123831,-1280.3041026641,-1286.822038647,-1192.358716314
C#Cc1cnoc1,2.4093,56.59,-0.2496,-0.0317,0.2179,693.5628,0.066987,20.451,-1099.8212191021,-1105.205246322,-1110.538445313,-1033.7062433531
CC1C2OCC(=N)OC12,2.8486,73.48,-0.2476,0.0197,0.2673,1060.6132,0.148417,30.513,-1741.8645825601,-1752.817752155,-1762.893664168,-1619.325252549
COCC12OC3C1NC23,1.219,72.97,-0.2368,0.0599,0.2967,1240.5018,0.146354,30.254,-1664.1432003471,-1675.024206407,-1685.10011842,-1542.001083533
CC#Cc1cnccn1,1.2751,90.15,-0.2425,-0.0556,0.1869,1480.3777,0.113758,28.432,-1632.1879320311,-1640.4214776201,-1648.718401618,-1531.067994226
CC(=O)C1(O)COC1=N,1.8615,66.31,-0.2524,-0.0367,0.2157,1044.8867,0.121551,32.761,-1579.7746152971,-1588.2026886761,-1597.0926086791,-1471.3592578581
O=CC1CN1CC#N,2.0255,65.06,-0.2662,-0.0527,0.2135,1183.297,0.105832,27.191,-1399.894767884,-1407.406678123,-1415.111233625,-1306.641910412
[NH3+]C1CC(=O)[N-]C1C#N,8.7159,72.53,-0.2042,-0.0052,0.199,1101.4073,0.125505,29.94,-1561.588776968,-1570.8476722631,-1579.7375922661,-1451.8518855751
CC12CCC3OC1(C)C23,1.583,81.73,-0.2158,0.0891,0.3049,1040.0022,0.182843,33.101,-2029.1225150351,-2042.6076834451,-2054.462583473,-1886.6428315311
CC(CC#N)NCC=O,2.081,77.14,-0.247,-0.0305,0.2165,1627.2176,0.157199,35.484,-1823.199789104,-1833.711819872,-1844.38072789,-1696.0727407941
CC#CC1(C)CC=CC1,0.2093,92.69,-0.2382,0.0277,0.2658,1475.5532,0.181486,35.979,-2087.406805973,-2099.9205904511,-2111.775490479,-1947.5061844591
CC1C2(O)C3CN3C12C,2.5396,79.39,-0.2143,0.069,0.2833,1065.8019,0.169,35.308,-1866.3178150211,-1878.353437641,-1889.615341664,-1730.859957227
CC1CN(C)CC(=O)O1,4.4757,76.89,-0.2313,0.0155,0.2468,1267.484,0.170768,33.608,-1897.3387224361,-1909.4647063521,-1920.726610375,-1761.9900512081
CC1(OC11COC1)C#N,3.243,69.77,-0.2707,-0.0062,0.2645,1134.2945,0.12213,31.028,-1604.3754781331,-1613.178174385,-1622.068094388,-1495.647621212
CC1C=CC2(OC12)C#N,4.6825,75.21,-0.2711,-0.0333,0.2378,1137.6371,0.124255,29.698,-1676.2861270061,-1685.6077732011,-1694.497065695,-1567.0004145841
CC1C2NC3C2OC13C,0.9317,77.5,-0.2244,0.0756,0.3,967.2965,0.17194,31.452,-1894.253888192,-1907.2075564791,-1918.469460502,-1757.8051936871
CC1CC(C)C(O1)C=O,3.1904,79.69,-0.2432,-0.0239,0.2193,1360.3509,0.180821,35.247,-2005.0136192551,-2017.6114899391,-2029.466389967,-1864.1334561921
Cn1cc(cc1N)CO,3.3457,80.71,-0.1844,0.0473,0.2317,1402.2222,0.159765,35.172,-1828.96283176,-1839.745946416,-1850.414854434,-1700.989901318
COCC1OCC1=O,1.0625,62.99,-0.2621,-0.0367,0.2254,1192.1944,0.127945,28.706,-1519.936612075,-1528.884890415,-1537.775437927,-1413.9082988721
N=C1OCC2=C1N=CO2,4.2778,66.78,-0.2495,-0.0261,0.2234,968.0625,0.092236,24.035,-1404.315568789,-1411.9165853061,-1419.027517294,-1313.654950996
ON=C1CC2COC1C2,1.969,74.89,-0.2395,0.0071,0.2465,1080.2238,0.149736,29.327,-1730.699942432,-1742.121233741,-1752.197145754,-1607.443997143
CC1=CCC(=O)CC=C1,2.705,85.57,-0.2325,-0.027,0.2055,1242.8024,0.15923,32.59,-1939.591413442,-1951.1413440961,-1961.810252114,-1811.1823642451
c1c(cn[nH]1)C#CC#N,6.0252,86.55,-0.2524,-0.0562,0.1961,1621.0473,0.080366,26.018,-1386.5576915981,-1392.654569042,-1399.172505025,-1303.853260416
C1CC(=O)CC(=O)C=C1,3.7922,76.53,-0.2427,-0.0637,0.179,1131.5469,0.136502,29.904,-1765.9119824581,-1775.947733895,-1785.430649903,-1651.099798273
CCCC1(CN1C)C=O,2.9467,84.09,-0.2367,-0.0217,0.215,1404.0763,0.191577,37.71,-2043.008661696,-2056.0294734461,-2068.477369479,-1895.6864912391
CC1(CC(=O)CO1)C#N,3.4341,68.86,-0.2631,-0.0426,0.2205,1094.0761,0.122741,31.204,-1647.6641864981,-1656.568539208,-1665.4584592111,-1538.795767561
ON=C1C(O)C2CC12O,1.0343,69.06,-0.2379,0.0006,0.2385,1104.1183,0.122058,33.095,-1518.7449724841,-1527.430952062,-1536.320872065,-1409.58601688
COC1CCCC1=O,2.375,68.24,-0.2223,-0.022,0.2003,1002.7684,0.153499,29.562,-1725.636572311,-1736.5464437851,-1746.622983307,-1605.895304931
C#CC1=CCCCC1,0.9798,83.24,-0.2224,-0.0097,0.2127,1064.368,0.15491,29.64,-1812.491975528,-1823.7124639571,-1833.789003479,-1692.4934294581
OCCCC12CCC1N2,1.6479,83.17,-0.2467,0.0807,0.3273,1779.9074,0.194249,35.335,-2024.019611847,-2037.5443133241,-2049.992209357,-1876.6428481071
CCC1=CCC2NC12,1.4703,77.43,-0.2238,0.0227,0.2464,1029.2206,0.167005,29.232,-1820.6615151991,-1832.781224025,-1843.450759552,-1693.895284564
CCC#CC1(CC1)O,1.6492,78.78,-0.2282,0.0434,0.2715,1439.2263,0.151715,33.117,-1738.0348951331,-1748.2563892341,-1758.332928756,-1619.7745489931
CN1CC11CC2CC1O2,2.3846,78.87,-0.2231,0.0896,0.3128,1087.431,0.172091,30.875,-1890.1085637381,-1903.089842421,-1914.351746444,-1753.844356879
C1CC1CC2(CC2)C=O,2.7143,83.22,-0.2481,-0.0215,0.2266,1421.2055,0.181359,34.678,-2030.382553107,-2043.2006794501,-2055.055579478,-1889.6122041191
OC1C2CC1C(O)C=C2,2.2236,75.92,-0.2361,0.0078,0.2439,1031.3616,0.160557,31.906,-1851.3674130961,-1863.2743963711,-1873.943304389,-1721.880930946
OC1C2COC2C11CC1,0.818,74.9,-0.2439,0.0576,0.3014,1034.9882,0.15951,31.234,-1825.6953923971,-1837.537114736,-1848.206022754,-1696.841439319
O=CC1C2C1C1CC2O1,4.2237,73.55,-0.248,-0.0214,0.2266,1171.2315,0.136874,27.47,-1710.6686001341,-1721.4303794841,-1730.913295492,-1594.344119259
OCC1C2CNC(=O)N12,5.1631,67.49,-0.257,0.02,0.277,996.7235,0.138273,29.645,-1643.9574908351,-1654.174592373,-1663.656880872,-1527.533863538
CC#CC1(C)CCC1=O,2.6096,85.92,-0.2273,-0.0216,0.2057,1387.772,0.156005,35.86,-1907.8507532041,-1918.2648925681,-1928.933800586,-1782.1211674371
CC(C)N=C1C=CCO1,2.8114,88.45,-0.2321,-0.0256,0.2065,1457.116,0.170427,33.769,-1944.607720388,-1956.6132225761,-1967.875126599,-1810.778248449
CC1=C2COC2CC1,1.9133,75.22,-0.2263,0.0124,0.2387,923.7167,0.154596,28.011,-1747.196526533,-1758.600875099,-1768.677414621,-1626.7712743431
OC(C#C)C(=N)N1CC1,4.3258,76.32,-0.2548,0.0013,0.2561,1226.6853,0.134021,33.66,-1644.119388157,-1653.450446987,-1662.933362995,-1529.45278606
C1CC2OCCC3C1C23,1.3203,79.58,-0.2386,0.0715,0.31,959.1567,0.187529,29.122,-2040.4383848321,-2054.805830896,-2066.660730924,-1897.190630312
CC1C=CCCC(C)=C1,0.2037,94.76,-0.2243,0.0261,0.2505,1334.299,0.206605,36.115,-2226.945982303,-2241.4872483601,-2254.528140398,-2072.9107205641
CN1CC11CC2OC12C,2.3564,79.77,-0.226,0.0902,0.3161,1135.1231,0.169058,33.939,-1884.236334516,-1896.461464854,-1907.723368877,-1748.757141416
CCc1c(ocn1)C=O,2.6303,75.52,-0.2596,-0.0659,0.1937,1242.079,0.124348,29.458,-1657.5104302171,-1666.498241624,-1675.388161627,-1549.007849027
CCOC1COC1C,2.1783,72.08,-0.244,0.0779,0.3219,1211.9981,0.175185,32.394,-1823.3108581971,-1835.283102408,-1846.545006431,-1691.459922135
OC12C3COC1C(=O)C23,4.3045,64.75,-0.2281,-0.013,0.2151,918.7257,0.112677,27.825,-1544.1779122541,-1553.001943812,-1561.298240301,-1440.955819299
OC1C2CC11CCC1O2,0.8385,74.94,-0.2328,0.0599,0.2927,961.747,0.161,29.938,-1816.1007797871,-1828.5373806581,-1839.206288676,-1686.0093789611
CC1(CO1)C1=NCCO1,2.1764,73.31,-0.2465,0.008,0.2545,1189.7519,0.147427,31.01,-1748.212463604,-1758.804188015,-1768.880100028,-1626.61000453
CC(C)C(O)C1(C)CN1,1.726,84.68,-0.2367,0.0513,0.288,1325.2245,0.215555,40.835,-2164.4831089341,-2179.0155898651,-2192.649477908,-2003.56721101
CN=C1CC2OCC2O1,2.4869,74.57,-0.2465,0.0265,0.2731,1169.1193,0.148143,29.779,-1748.2821171031,-1759.156848073,-1769.232760086,-1626.274287215
C1C(=NO)C2(N1)COC2,2.0704,72.52,-0.2369,-0.0084,0.2285,1197.7537,0.135298,30.997,-1575.96375314,-1585.76544372,-1595.248359728,-1460.328904656
CCOCC1CN1C,2.0406,76.84,-0.2235,0.0818,0.3053,1388.0492,0.186928,33.835,-1875.3872025981,-1888.040294074,-1899.895821611,-1736.885926154
O=C1NC2CC1C2,3.7451,56.91,-0.2382,0.0216,0.2598,589.9018,0.116505,21.174,-1381.267163219,-1390.424402056,-1398.129585067,-1288.051328778
CCC(CC)C1(CC1)O,1.3798,88.61,-0.2351,0.0646,0.2997,1404.874,0.226409,41.584,-2282.8664468381,-2298.0659698361,-2312.292226375,-2116.1655434431
COCCC(O)C(N)=O,3.4774,73.39,-0.2521,0.0179,0.2699,1837.0098,0.168348,37.803,-1838.8297832761,-1849.7409097681,-1861.0028137911,-1705.4747081411
CC1C(O)C(C)C11CN1,1.1419,81.99,-0.2349,0.0621,0.2971,1173.1387,0.193364,37.013,-2029.3823037611,-2042.864334626,-2055.31160315,-1881.086239336
CC12C3C1C1CC3C2O1,1.5234,76.86,-0.2426,0.0974,0.34,903.5361,0.162297,27.676,-1903.1350230691,-1915.9757397361,-1926.644020245,-1772.9614185641
COC=NC1CC=CC1,2.807,86.81,-0.233,0.0229,0.256,1778.8334,0.170465,33.246,-1928.903680154,-1940.8163110101,-1952.078215033,-1794.954981505
CCCC#CC(O)CC,1.9801,93.19,-0.2463,0.0397,0.286,2460.5132,0.2028,40.901,-2153.606495437,-2166.6549175831,-2179.695809621,-2002.3831015271
OCC1CCC(=O)CO1,1.6316,72.04,-0.2399,-0.0273,0.2126,1356.2762,0.159438,32.538,-1823.0146739491,-1834.4503979651,-1845.118678474,-1694.384741584
CNC1=NC=CC(=N)O1,4.0085,79.81,-0.2088,-0.0277,0.1811,1220.7437,0.125611,30.35,-1607.578911578,-1616.495814468,-1625.385734471,-1498.694177407
CC12CN(CC1)C2C#N,4.1894,78.84,-0.2468,0.0079,0.2547,1033.4866,0.161346,31.026,-1856.996796335,-1868.9483327491,-1879.617240767,-1727.492743933
c1nc(on1)NC2CC2,3.3538,71.6,-0.234,0.0069,0.241,1273.6761,0.126008,28.223,-1569.314040267,-1578.716635123,-1587.606555126,-1460.008875066
OCCC1(CCN1)C#N,4.0978,75.68,-0.2359,0.0261,0.2621,1195.4366,0.159758,33.928,-1804.906646736,-1815.99849582,-1826.667403838,-1676.495087503
C#CC1COCC=CC1,1.6109,81.98,-0.2423,0.0108,0.2531,1108.588,0.159391,32.651,-1887.9549528501,-1899.441505095,-1910.109785604,-1759.9230365621
CCC(COC)C=O,3.5937,73.13,-0.2439,-0.0158,0.2281,1345.329,0.173732,34.337,-1838.4237849531,-1849.8394286811,-1861.101960213,-1707.150157171
NC1(CO)CC1(O)C#N,5.0642,69.72,-0.2523,0.0184,0.2707,1185.7586,0.13456,35.138,-1626.061561664,-1635.215035447,-1644.697951455,-1510.659519019
OC12CN3C(C13)C2=O,1.2406,57.51,-0.2427,-0.0147,0.228,702.5719,0.095601,24.047,-1313.317351154,-1321.0175140931,-1328.12907359,-1224.887527856
CCC1(CN1)C#CC,1.4876,81.18,-0.2313,0.0508,0.2821,1240.1154,0.163803,33.523,-1799.360094685,-1810.2379632001,-1820.907498727,-1675.3053304391
C#CCC1(CC1)NC=O,3.0619,77.76,-0.2489,0.0237,0.2726,1220.7621,0.14566,34.573,-1787.08915619,-1797.171970802,-1807.247882815,-1666.08659572
C#CC1C2NC2C2NC12,2.9602,77.15,-0.2226,0.06,0.2826,1003.7392,0.13741,29.546,-1680.287751899,-1690.806685266,-1700.289601274,-1563.899892615
CC1CC1(C)CC#C,0.7324,81.04,-0.2571,0.053,0.3101,1174.9245,0.174424,35.082,-1916.769538621,-1928.6495390091,-1939.911443032,-1784.6274383831
CC1C2OC1C1C(O)C21,2.1949,74.25,-0.2379,0.0686,0.3065,1037.4689,0.160179,30.994,-1820.3000700151,-1832.4047186251,-1843.073626643,-1690.622825129
Cc1c(=O)[nH]cc(n1)N,3.9619,78.97,-0.1919,-0.0481,0.1439,1153.755,0.125587,31.469,-1620.655571629,-1629.65342318,-1638.543343183,-1511.059869761
Cc1c(nc(cn1)O)O,2.3979,73.24,-0.2228,-0.0338,0.189,1127.1918,0.113502,29.695,-1562.797986811,-1571.210999974,-1579.507296463,-1459.734026124
NC(=O)C1C2NC1C2=O,3.6085,67.92,-0.2506,-0.0168,0.2338,1150.0604,0.1133,29.012,-1495.432385625,-1503.851046369,-1512.147970367,-1393.324121145
C(=O)c1c(oc(=O)[nH]1)N,4.9347,67.49,-0.2147,-0.0469,0.1678,1144.92,0.0894,29.219,-1383.726998499,-1390.269407333,-1397.3803393211,-1293.936735689
COC1CC=CC1C#N,5.0139,77.8,-0.2631,0.0017,0.2649,1176.1582,0.147581,31.738,-1808.279507611,-1818.7978134691,-1828.873725482,-1686.6663808841
CC12CC3CC1COC23,1.5121,80.41,-0.2309,0.0868,0.3177,944.5769,0.185822,30.047,-2039.1783467601,-2053.3870330471,-2065.241305566,-1895.9745178701
CC1OC(C)C1C#C,1.1937,73.55,-0.2484,0.0407,0.2891,957.9388,0.151538,32.105,-1737.500257465,-1748.042408665,-1758.118948187,-1618.264762339
CC1CN2CC(=NO)C12,1.2262,79.11,-0.2224,-0.0034,0.219,1194.0591,0.158803,32.578,-1758.249470059,-1769.7234721241,-1780.392380142,-1629.472073079
CC(=O)OC1CC2NC12,1.5598,72.48,-0.2345,0.0197,0.2542,1254.8172,0.146834,31.401,-1742.949545621,-1753.480401659,-1763.556313672,-1621.5905600391
c1cnc(cc1F)C#N,4.6734,70.71,-0.2903,-0.0729,0.2175,1145.16,0.079062,25.046,-1402.105482091,-1408.5499995211,-1415.067935504,-1318.878335912
CC12NC1(C#C)C1OC21,1.5256,75.43,-0.25,0.0238,0.2738,1010.0694,0.122345,31.168,-1608.115431773,-1617.277063173,-1626.166983176,-1498.9000003591
CC1CC2C(O1)C2C#C,1.4741,81.14,-0.2241,0.0466,0.2707,1128.0231,0.158748,32.937,-1888.4230745641,-1899.9711226911,-1910.640030709,-1759.9355867421
CCC(CC=O)OC=N,3.0498,78.88,-0.2519,-0.0296,0.2223,1558.435,0.167555,36.338,-1881.697433102,-1892.7566517181,-1904.018555741,-1748.9792796021
OCCOC1COC1=N,1.7039,70.28,-0.2635,0.0083,0.2717,1513.6924,0.146854,32.457,-1683.3556434001,-1693.598472807,-1703.67438482,-1562.130944744
N#CCC1NCC2OC12,4.3526,72.27,-0.2357,0.0366,0.2722,1229.6916,0.137323,29.516,-1684.848487311,-1694.997190368,-1704.480106376,-1569.056134068
COCC12CC1(O)CC2,2.6744,79.92,-0.2162,0.0703,0.2865,1285.0822,0.181296,35.367,-1959.6861341491,-1972.4327244661,-1984.286996985,-1818.302708868
CC(N=CNC=O)C#C,2.0861,81.78,-0.255,-0.0223,0.2328,1584.127,0.133631,34.609,-1686.825140661,-1695.784714163,-1705.267630171,-1572.557634288
CCC1(CO)CNC1=O,4.0276,75.23,-0.2517,0.0265,0.2783,1178.3344,0.170572,35.341,-1889.9949846091,-1901.711832657,-1912.973109171,-1755.179068522
CC(=O)C1NC11COC1,2.2804,73.21,-0.244,-0.0227,0.2214,1256.1311,0.145882,32.155,-1727.547337216,-1737.889940554,-1747.965852567,-1606.264907732
CNC1(CC1C#N)C#C,3.6271,81.26,-0.2351,-0.0001,0.235,1226.7056,0.133941,34.679,-1709.328868419,-1718.4898723101,-1727.972160809,-1594.6133206201
COC1OCCN=C1N,1.7317,75.0,-0.2224,0.0252,0.2476,1200.6364,0.160396,33.013,-1764.9399710171,-1776.291608827,-1786.960516845,-1635.873919897
CC([NH3+])(C1CC1)C([O-])=O,4.8545,74.28,-0.2474,0.023,0.2704,1186.8042,0.170351,35.933,-1889.9090158761,-1901.7287754001,-1912.990679423,-1754.9525377731
COC12CC1CC(=O)C2,2.4071,75.49,-0.2415,-0.0193,0.2222,1213.505,0.158253,32.44,-1867.6155036331,-1879.150374071,-1889.819282089,-1739.003769029
CN1C2C1C1(C)CCC21,1.218,86.76,-0.2107,0.0856,0.2964,1143.6253,0.193925,34.279,-2061.484409183,-2075.7081556861,-2088.156051719,-1912.403958508
O=CC12COC1C1OC21,0.7024,64.85,-0.2615,-0.0443,0.2172,949.4477,0.111434,27.041,-1512.8432503391,-1521.692382257,-1529.9893062551,-1409.777407125
CC(=O)C1=CC2CN2C1,1.8832,80.28,-0.2286,-0.0549,0.1737,1240.766,0.147515,30.864,-1801.9134288061,-1812.758666853,-1822.833951357,-1679.900578846
c1c(n[nH]c1N(=O)=O)N,3.5584,68.0,-0.2316,-0.0917,0.1399,1192.9313,0.090714,27.671,-1251.156937123,-1257.999922768,-1265.110227247,-1160.757990583
CC1C(C)C1CC(N)=O,3.8747,82.6,-0.2339,0.039,0.2728,1454.7657,0.192703,38.831,-2069.9959412591,-2082.7852021881,-2095.232470712,-1923.3891310621
CC(C)C12OC1C1NC21,3.2071,78.03,-0.2186,0.0593,0.2779,1155.3219,0.169072,33.851,-1865.394121773,-1877.693925682,-1888.955829705,-1730.059883252
C(CC#CCCO)CO,1.8949,85.42,-0.2431,0.0593,0.3024,2792.9859,0.179821,38.924,-1964.5474463721,-1975.929832123,-1987.784732151,-1827.2974228741
CC1N2CCC12C=O,3.1065,70.19,-0.2403,-0.0307,0.2095,925.8175,0.141702,28.626,-1630.481107551,-1640.765352552,-1650.248896069,-1516.749493864
CC12CC3C(C1)C23,0.2996,67.22,-0.2419,0.093,0.3349,632.1206,0.149594,24.402,-1636.619400589,-1647.998021286,-1657.482192312,-1524.171670316
Cc1ccoc1C(=O)C,3.0119,79.54,-0.2352,-0.0456,0.1896,1174.0032,0.134762,31.771,-1777.389749577,-1786.917218724,-1796.400134732,-1662.713734845
CC1CCC1CC#C,0.8461,80.65,-0.2562,0.0583,0.3145,1170.6428,0.175946,33.064,-1915.818862486,-1928.079133328,-1939.34166486,-1783.44960399
CCC12C3C4C3C1(O)C24,1.0979,78.82,-0.2154,0.0731,0.2885,1095.2966,0.157659,32.497,-1843.250584181,-1854.9573920851,-1865.626300103,-1714.5302905201
C1CC(C1)(CCO)O,2.0491,70.95,-0.2553,0.0668,0.3221,1165.9096,0.175744,33.683,-1825.825914269,-1837.8747145781,-1849.13724611,-1693.272168127
CC12CC3C4C1C4(O)C23,1.1817,78.46,-0.2265,0.079,0.3056,987.9646,0.159437,30.937,-1867.818816549,-1880.0703022651,-1890.739210283,-1738.1114512311
CC12C3C1C1(O)C3C21C,1.5932,79.39,-0.2081,0.0709,0.2789,1040.5042,0.156719,33.809,-1847.9889046401,-1859.4578866331,-1870.126794651,-1719.143109179
CCCC1OC(=O)C1C,4.1232,79.34,-0.2672,0.0139,0.2812,1571.2311,0.181273,35.516,-2014.6458824051,-2027.0818557671,-2038.9361282861,-1874.077591315
CC1C[NH+](CC([O-])=O)C1,5.5112,76.32,-0.243,0.021,0.264,1508.1145,0.17078,33.433,-1885.9268437621,-1897.9662314361,-1909.228135459,-1751.228899367
CC(=O)Nc1c[nH]cn1,1.7659,74.25,-0.2028,0.017,0.2199,1328.1651,0.125864,30.274,-1627.788466432,-1636.698466723,-1645.587759217,-1519.906491643
OC1CN(CC=O)C1=N,3.5472,73.23,-0.2272,-0.0309,0.1963,1410.1166,0.133766,32.817,-1629.787082597,-1638.8514501021,-1648.333738601,-1515.9274570741
CC1(C)OCC2CC1C2,1.2224,84.52,-0.241,0.0794,0.3205,1063.0882,0.206854,34.667,-2163.9522363201,-2179.0877534,-2192.128645438,-2008.205130029
CC1NC(=O)C(=O)C1C,5.8292,72.99,-0.2313,-0.0599,0.1714,1141.8292,0.147527,32.895,-1789.811917741,-1800.269355226,-1810.345267239,-1667.753887133
C1C=CC2CC1CC=C2,0.388,86.86,-0.2219,0.016,0.2379,988.4932,0.187067,29.964,-2109.5214781511,-2123.7301644381,-2135.585064466,-1966.7380802911
CC1C2CN3C2C1C3=O,4.029,74.5,-0.2311,-0.006,0.2251,918.5001,0.149321,28.565,-1783.477841895,-1794.9825919011,-1805.058503914,-1660.287785051
CC1(C#N)C2COCC12,3.2291,76.45,-0.2679,0.0327,0.3006,1117.9951,0.148876,30.831,-1806.836236911,-1817.734185714,-1827.810097727,-1684.329537368
CCC(C)OC(=N)OC,1.2667,80.76,-0.2529,0.0611,0.314,1593.8265,0.191738,38.692,-2012.9892586451,-2025.702590985,-2038.1504870181,-1866.04861366
OCCOC1CCOC1,1.3472,75.49,-0.2483,0.0738,0.3221,1551.0998,0.182624,33.854,-1928.2014975831,-1940.921105013,-1952.776005041,-1787.720430244
C#CCNc1ccon1,2.9799,72.14,-0.228,-0.0004,0.2275,1246.5802,0.112646,29.734,-1530.75800478,-1538.9796276981,-1547.2765516961,-1429.016205556
CN=C1OC(C)=CN=C1,1.3997,85.03,-0.2173,-0.0662,0.1511,1272.2895,0.135243,31.389,-1702.5160032061,-1712.097438127,-1721.580354135,-1587.486073398
CC(=O)C1NC1C#N,4.0977,62.99,-0.2589,-0.039,0.2198,928.937,0.106024,27.952,-1413.956617065,-1421.375655972,-1429.080211474,-1320.734507534
NC1=CN=C2C(O)CN12,3.9721,73.46,-0.1967,0.027,0.2237,1135.2515,0.12628,29.878,-1569.226189007,-1578.402253114,-1587.292173117,-1459.710808291
[O-]C(=O)C1C[NH2+]CC=C1,13.2225,78.47,-0.1759,-0.0173,0.1587,1182.1717,0.150002,30.846,-1737.9639866161,-1748.767809069,-1758.843721082,-1616.1632346981
CCC(C)C(=O)C=O,1.2039,68.87,-0.2477,-0.0936,0.1541,1155.4944,0.150461,32.888,-1729.1336799681,-1739.1236232481,-1749.20016277,-1610.722731668
O=CC1=C2CN3C(C1)C23,3.095,80.85,-0.2284,-0.0848,0.1436,1002.4683,0.124545,27.284,-1607.764026733,-1617.6272131951,-1626.517133198,-1497.9323814811
CC12C=CC3C(C=C1)C23,0.153,84.23,-0.2199,0.0131,0.233,914.9381,0.161132,29.828,-1965.852037583,-1978.3677045881,-1989.036612606,-1836.0806663471
OC1CC1(C#C)C1CO1,1.2705,74.94,-0.2443,0.0405,0.2848,1155.7168,0.132824,33.879,-1684.6451743951,-1693.9894109141,-1703.472326922,-1569.9082912901
CC12C3NC3C3C1CN23,1.0567,78.12,-0.2185,0.0791,0.2977,923.0603,0.161761,28.873,-1801.9598644721,-1814.5809529891,-1825.249861007,-1671.581692033
O=CC1CCC(=C1)C#C,2.636,86.82,-0.2368,-0.042,0.1948,1445.6904,0.134715,31.817,-1784.6443811261,-1794.287311929,-1803.770227937,-1670.2262725931
CC(C)(C=O)C1CC1O,3.9874,79.14,-0.2352,-0.0107,0.2245,1236.6012,0.179449,37.999,-1981.6614993291,-1993.9261627341,-2005.7810627621,-1840.637009196
CC1=C2CC3C(C1)C23O,1.2492,83.63,-0.2014,-0.032,0.1694,1035.6734,0.158233,32.235,-1850.3916366011,-1862.1913158371,-1872.860223855,-1721.2841698871
CC1C2C3C=CC2C13,0.2207,75.81,-0.2166,0.0093,0.226,849.0293,0.155537,26.393,-1779.8087967721,-1791.846929428,-1801.92346895,-1658.720267569
CCC(C)(C)C1CO1,1.6293,77.63,-0.2607,0.0782,0.3388,1106.356,0.198227,35.842,-2005.593437571,-2019.1281791921,-2031.576702734,-1859.9504811981
CC1C(C)(N)C1(O)C#N,6.1114,77.4,-0.2454,0.0257,0.271,1150.2805,0.157434,37.21,-1814.2628059261,-1824.8821407331,-1835.551048751,-1685.800418464
c1c2n(cn1)CC=C2,3.875,70.57,-0.2032,-0.0213,0.182,762.9391,0.111501,22.074,-1493.0177309931,-1501.967264351,-1509.671819853,-1397.788220171
CC12C3C4OC1C4N23,0.3206,62.39,-0.2429,0.0606,0.3035,694.6136,0.119801,23.536,-1465.9400901341,-1475.6143963871,-1483.911947894,-1364.160012861
OC12CC3CC1(C#C)C23,1.0447,80.27,-0.2336,0.0307,0.2642,1012.1501,0.134894,31.527,-1734.4430336171,-1744.610561944,-1754.093477952,-1618.6004796541
CC#CCNC=O,4.0123,64.08,-0.2463,0.0259,0.2722,1211.6283,0.111948,27.213,-1376.169907612,-1383.286487181,-1390.991670192,-1287.212349245
C1c2c(nn[nH]2)NC1=O,3.1136,64.88,-0.226,-0.0204,0.2056,1026.9451,0.092436,25.152,-1356.801842327,-1364.215233653,-1371.325538132,-1265.9642669961
CCNCc1ncon1,1.1889,74.53,-0.2266,-0.0235,0.2031,1697.5851,0.148165,30.961,-1697.41812009,-1707.8623798861,-1717.938291899,-1575.86962679
COC1CC2C3CC3C12,0.9366,81.78,-0.2306,0.0738,0.3044,1139.4792,0.183182,32.022,-1994.8586411081,-2008.4598986831,-2020.314798711,-1852.643138893
CC1OCC2CC1O2,1.1802,66.67,-0.2341,0.0867,0.3208,794.2996,0.155457,27.065,-1701.606742665,-1713.339278438,-1723.41581796,-1580.438519819
CCC(C)CO,1.3482,60.09,-0.2625,0.0783,0.3408,798.4108,0.164837,28.743,-1591.660263266,-1602.5519369791,-1612.62910401,-1476.385604948
OC12C3OC1C3C21NC1,1.6456,68.56,-0.2327,0.0714,0.3041,965.7017,0.123653,28.747,-1537.9718482441,-1547.7151804871,-1556.60510049,-1427.8220559291
CC1CC2C3CC2C1C3,0.092,87.73,-0.2757,0.0895,0.3652,1055.6753,0.210377,30.921,-2221.5820353711,-2237.5395892411,-2250.580481279,-2065.3172341551
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CC1(C)CC(O)C11CN1,2.9666,81.6,-0.2361,0.066,0.3021,1163.9183,0.192921,37.443,-2030.0154603421,-2043.5320042021,-2055.979900235,-1881.54181087
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OCC1(C#C)C2CC1C2,1.4861,82.04,-0.2577,0.0371,0.2949,1104.8592,0.159079,33.021,-1852.024415019,-1863.682277221,-1874.351185239,-1723.292198687
CC12OC(=O)C1(O)C2O,2.9407,62.41,-0.2593,-0.0053,0.2539,1025.1532,0.109792,31.979,-1500.8716336371,-1508.752519168,-1517.049443166,-1398.295874952
CC1C2OCC(C)C12O,1.2616,77.47,-0.2178,0.0709,0.2886,1088.7441,0.181716,35.525,-1976.9915773511,-1989.790250915,-2001.645150943,-1835.190858585
N=C1NCC11COCO1,2.7673,69.97,-0.2387,0.0229,0.2616,1057.4261,0.137378,29.348,-1627.750815892,-1637.897636422,-1647.38055243,-1511.715616666
OC1(C=CNC1=N)C#C,3.5729,74.29,-0.2195,-0.0174,0.2021,993.0248,0.111569,32.248,-1543.8898856231,-1551.9370610391,-1560.233985037,-1441.305341812
OCC1=C2CCC2CC1,1.2784,87.12,-0.2101,0.0311,0.2412,1238.7909,0.183383,33.241,-2026.8176744781,-2040.013561239,-2051.868461267,-1885.239093898
CC1C2CC(O)C12,1.4069,63.84,-0.2486,0.0728,0.3214,693.178,0.148813,26.752,-1592.43586439,-1603.200781285,-1612.684952311,-1480.4926513531
CCC1OC1CC1CC1,1.6414,86.64,-0.2544,0.0956,0.3501,1717.4207,0.204649,36.631,-2146.7020139101,-2160.879324747,-2173.920216785,-1993.35136449
O=CC1CCCN1C=O,5.4458,73.62,-0.2414,-0.0387,0.2027,1131.7652,0.14804,30.635,-1778.5054605791,-1789.115382751,-1799.191294764,-1656.8019725561
OCC12CC3C1C3(O)C2,0.9727,75.28,-0.2388,0.068,0.3067,1165.9052,0.158613,32.929,-1821.7728336381,-1833.392417791,-1844.0606983,-1692.804673922
OCCC1CC1(O)C=O,2.0274,73.95,-0.2482,-0.0271,0.2211,1603.1937,0.156002,36.148,-1802.5221125361,-1813.0297507411,-1823.698658759,-1675.1534732611
CC1N2CCCC12C=O,3.2665,79.72,-0.2336,-0.0215,0.2122,1135.5415,0.171221,32.756,-1926.0340814971,-1938.3081575371,-1949.57006156,-1790.81655965
CC12C3C4C3C(=O)C1C24,3.5901,75.1,-0.2167,-0.0087,0.208,953.79,0.136799,28.248,-1774.082777147,-1784.8508315871,-1794.333747595,-1657.6861327371
CC12COCC1(O2)C#N,3.266,69.7,-0.2778,-0.0054,0.2724,1041.21,0.123611,30.121,-1624.5128694521,-1633.630575222,-1642.520495225,-1515.19578158
O1C=C2C=CN=C2C=N1,2.5764,76.08,-0.2377,-0.0779,0.1599,934.6295,0.092446,23.377,-1439.745981947,-1447.618082352,-1454.72901434,-1348.9266043771
CC1C=CC2(C)CC1C2,0.1602,90.66,-0.2299,0.0225,0.2524,1169.579,0.207099,34.749,-2221.536227214,-2236.6955896361,-2249.736481674,-2065.9604308801
CC1C2COCC12C#N,3.5092,76.98,-0.2689,0.0246,0.2935,1090.9486,0.148912,30.953,-1807.9180624271,-1818.766438019,-1828.842350032,-1685.500469162
CC1(C)CC1OCC#N,3.1966,80.22,-0.2642,0.0118,0.276,1435.0911,0.168457,36.247,-1921.241167755,-1932.7371326351,-1943.999036658,-1787.2416408771
CC(O)C1OCCC1=O,0.7061,70.92,-0.2413,-0.0298,0.2115,1119.2066,0.158257,33.62,-1824.8871608051,-1836.099491617,-1846.768399635,-1696.427910888
OC1(C#C)C2C3C1CN23,2.2868,73.41,-0.2393,0.0248,0.2641,954.5399,0.123326,30.164,-1602.0505572881,-1611.5347283141,-1620.424648317,-1492.378299322
O=C1OCC2CCC1O2,4.1297,66.73,-0.2483,0.0072,0.2555,933.125,0.13902,27.111,-1714.1738654081,-1724.9067793441,-1734.389695352,-1597.615951185
N=C1OC2C3CC1OC23,3.4395,68.45,-0.2377,0.0212,0.259,861.7638,0.127778,25.531,-1625.0726074801,-1635.4396836691,-1644.329603672,-1514.363704646
CNc1c(=O)occn1,2.0077,74.41,-0.2116,-0.0487,0.1629,1114.229,0.113596,29.217,-1548.77378817,-1556.98788098,-1565.284177469,-1446.412010054
CN1CC1CC(N)C#N,1.9344,80.62,-0.2317,0.0243,0.256,1510.525,0.170745,35.864,-1860.191444654,-1871.7608280871,-1883.02273211,-1725.792194543
CC1C(C#C)C(O)C1=O,2.7586,74.26,-0.238,-0.0297,0.2082,1105.9928,0.132868,34.414,-1718.0192405601,-1727.2135024281,-1736.6964184361,-1603.3457358641
OC1CC2C(CC=O)C12,4.2373,76.19,-0.2387,-0.0138,0.2248,1325.3515,0.158089,32.734,-1843.7274910211,-1855.055910998,-1865.724819016,-1715.8944950861
O=CC1CC2CCC1O2,2.0404,73.45,-0.2498,-0.026,0.2238,1030.7057,0.161654,29.001,-1876.8919691801,-1889.1001567751,-1899.769064793,-1747.6922586431
CC(CC1CO1)C#N,4.0771,68.98,-0.282,0.0354,0.3174,1206.8237,0.141246,30.131,-1648.3437787451,-1658.0707957541,-1667.554339271,-1535.8947934541
Cc1c(non1)N=CN,6.0106,74.36,-0.2335,-0.0319,0.2016,1309.2861,0.112072,30.779,-1453.615185865,-1461.398807501,-1469.695731499,-1351.316158649
OC1COC2=NOC=C12,5.3565,63.29,-0.2527,-0.0152,0.2375,991.3997,0.102406,26.227,-1431.9993833421,-1440.068521573,-1447.772449566,-1335.304011496
CC1OC1C(C)(C)C#N,4.3288,78.94,-0.2737,0.0342,0.308,1183.3879,0.168118,37.023,-1927.6637223701,-1939.041715558,-1950.303619581,-1793.428879617
OC1CN(C=O)C=C1,1.9997,66.79,-0.2275,-0.0168,0.2106,993.2939,0.119666,26.979,-1493.224181454,-1501.914553595,-1510.212105102,-1392.695357127
CC1C2C(O)C2NC1=O,3.4084,70.93,-0.2418,0.0227,0.2645,1008.4282,0.148274,32.167,-1766.2238544311,-1776.950493277,-1787.0264052901,-1643.676366803
CC1N2CC2(C)C11CN1,1.1452,82.72,-0.2296,0.0728,0.3025,1101.433,0.182091,34.702,-1950.904145694,-1963.9676280561,-1975.822528084,-1808.652247957
Cc1c[nH]c(c1O)OC,2.635,76.34,-0.1794,0.0524,0.2318,1257.9294,0.146109,35.193,-1761.8626668811,-1771.644904682,-1781.720816695,-1640.7201719041
OCC12CCC1OC2,2.4986,67.27,-0.2388,0.0588,0.2976,918.7502,0.153853,28.871,-1684.1337545601,-1695.2488214771,-1705.32473349,-1564.1082256031
CC1N2CC(C)C12C#C,1.8607,87.24,-0.2257,0.0191,0.2448,1169.5285,0.169223,35.773,-1930.554028824,-1942.4541095,-1953.715386014,-1795.63582877
N#CC12CC1CC2,4.3164,62.83,-0.27,0.0185,0.2885,698.6424,0.115034,22.927,-1420.993502991,-1429.635556939,-1437.34073995,-1328.663083749
OC1C2CC1C1CCC21,1.5997,80.6,-0.2436,0.0733,0.3169,1037.163,0.185571,30.812,-2017.6171375201,-2031.717892259,-2043.572792287,-1874.563283281
C1NC11CC2C3CC1N23,2.2322,77.64,-0.2327,0.0734,0.3061,979.0925,0.162784,28.202,-1827.512658461,-1840.1488071941,-1850.817715212,-1697.343446519
CC(C)(CNC=O)OC,3.9699,80.33,-0.2462,0.0369,0.2831,1486.4445,0.191228,39.453,-2016.375924718,-2028.9455574971,-2041.392826021,-1869.818060223
COC1(CCC1)CC#N,4.6034,79.07,-0.2636,0.0306,0.2943,1229.8081,0.169845,34.666,-1924.732000322,-1936.564310026,-1947.826214049,-1790.202228339
CC1(O)C2CC2C11CN1,2.6707,78.81,-0.2344,0.0659,0.3003,1032.1017,0.170152,34.332,-1888.479550374,-1900.86908807,-1912.130992093,-1752.5774162081
CCN1CC1(C=O)C#C,1.0362,82.09,-0.2421,-0.046,0.1961,1297.7422,0.143811,35.343,-1765.131361262,-1775.0183930661,-1785.094305079,-1643.9587458531
O=CNC1C=CCC1=O,3.9499,73.05,-0.2463,-0.0306,0.2156,1223.4226,0.124217,29.84,-1656.8904513251,-1665.903363092,-1674.793283095,-1548.721704923
CC#CCCOC,1.1704,70.21,-0.2435,0.0616,0.305,1445.316,0.145821,30.057,-1593.331319733,-1602.627865568,-1612.111409085,-1484.790460494
CC12CC3C1C(C2)C3=O,3.2783,79.07,-0.2336,-0.0135,0.2201,1045.953,0.159884,30.331,-1904.228143747,-1916.3949157481,-1927.063823766,-1774.8295128571
CC1CCN(C=O)C=C1,3.8943,85.84,-0.2153,-0.0026,0.2127,1377.9426,0.172747,32.524,-1958.6438417001,-1971.0779325351,-1982.339836558,-1823.209201739
OC12CC1C1(CO1)CC2,1.9693,74.97,-0.2521,0.0766,0.3287,1111.6776,0.15948,31.903,-1846.6799208661,-1858.6007093391,-1869.269617357,-1717.2794074491
OCC1=CC2(CN2)CC1,2.5284,84.17,-0.2129,0.0229,0.2358,1375.0447,0.171512,33.44,-1915.3350530471,-1927.51312021,-1938.775024233,-1780.4419533531
c1nc(c2n1CC2)C#N,7.8927,76.59,-0.2422,-0.0112,0.2309,1100.8863,0.104105,25.671,-1515.367091537,-1523.448779948,-1531.152707941,-1418.8141642341
c1(c(non1)N(=O)=O)N,3.5683,57.97,-0.2735,-0.1168,0.1566,992.6783,0.065376,25.865,-1031.039957612,-1036.3311135,-1042.256053478,-953.632329899
c1(nc(=O)onn1)N,5.944,53.05,-0.2741,-0.1053,0.1688,778.1407,0.060324,23.355,-1008.703774757,-1013.517396296,-1018.849967778,-939.951378681
Cc1c[nH]c(c1C)NC,1.0984,87.56,-0.1805,0.0575,0.238,1341.3754,0.182341,37.116,-2014.654040022,-2026.8647376531,-2038.719637681,-1873.908163885
OC1C2OC1C2CC=O,2.2913,69.37,-0.2571,-0.0316,0.2255,1358.5818,0.134313,30.377,-1640.0757201611,-1650.05374077,-1659.536656778,-1525.012532376
OC1=NC=NC(=N)C=C1,2.9473,75.8,-0.2475,-0.0778,0.1697,1070.7997,0.103492,27.014,-1472.228985332,-1480.19960465,-1487.903532643,-1375.532358468
N#CC1OC=NC2CC12,2.7229,69.65,-0.2596,-0.0068,0.2528,1025.511,0.114413,27.253,-1564.408174905,-1573.180750725,-1581.477674723,-1461.506739049
NC1=C(F)C(=N)N=CN1,6.7559,71.32,-0.201,-0.0136,0.1874,1038.1121,0.102828,29.186,-1402.528423157,-1410.147637435,-1417.851565428,-1305.672409007
N=COCC1(CC1)C#N,4.1878,75.63,-0.2695,0.0102,0.2796,1304.2513,0.135307,32.212,-1685.6316185431,-1695.017270656,-1704.500186664,-1571.145739038
OC12CC1CC2NC=O,4.1487,72.39,-0.2369,0.0159,0.2528,1068.2494,0.147971,31.734,-1747.0716522421,-1757.894299965,-1767.970211978,-1624.576247861
O=CC1C2CCC1CC2,2.4943,80.92,-0.2473,-0.021,0.2263,1053.1004,0.185651,30.506,-2060.4967100171,-2074.3426961021,-2086.19759613,-1918.1255855701
CC(COC1CC1)C#N,3.8047,80.64,-0.2628,0.0359,0.2987,1704.3076,0.169322,35.28,-1922.5118734801,-1934.0762368411,-1945.338140864,-1788.854339007
COC1(CO)C(O)C1O,1.3418,67.81,-0.2277,0.046,0.2737,1174.3977,0.156252,36.987,-1724.4455602291,-1734.9337456551,-1745.6026536731,-1596.3395978791
C1CC1C12OC3C1CC23,1.5907,79.62,-0.2288,0.0796,0.3084,1081.3126,0.159583,29.494,-1846.641642817,-1858.938309181,-1869.607217199,-1717.457620005
OC1=COC(=N1)C1CO1,1.6235,65.88,-0.2216,-0.0152,0.2064,1238.5804,0.101268,27.465,-1451.038006402,-1458.792135115,-1466.496063108,-1354.8415042111
CN1CC(C(N)=O)C1=O,2.0939,71.11,-0.2462,0.0128,0.259,1221.5674,0.136176,32.369,-1677.110673832,-1686.491305873,-1695.974221881,-1562.026150741
CCOCC1CCC=C1,0.8994,89.41,-0.234,0.03,0.264,1841.8498,0.205702,35.615,-2170.1300624251,-2184.410284738,-2197.451176776,-2016.604965503
COc1cc([nH]c1O)O,1.3051,68.04,-0.1604,0.0693,0.2297,1250.4084,0.122479,34.267,-1577.864477901,-1586.050332806,-1594.940252809,-1469.509988835
COCCC1C2CCC12,1.1161,86.73,-0.2481,0.0874,0.3356,1748.1229,0.205673,35.228,-2136.83757243,-2151.266514376,-2164.306778905,-1983.107907574
CC1C2CC2OC1(C)C,1.3256,84.03,-0.2233,0.078,0.3013,1119.246,0.204988,36.877,-2163.7966140881,-2178.4552243281,-2191.496116366,-2008.5998331901
O=CCC1=CC2OC2C1,1.9317,74.86,-0.2442,-0.0376,0.2066,1345.7427,0.134981,29.631,-1734.0276226591,-1744.0414112811,-1753.524327289,-1619.431929079
CCC(C)CCCCO,1.3257,93.9,-0.2613,0.0809,0.3422,2617.6795,0.249772,43.438,-2420.888933915,-2437.1495746321,-2452.56245069,-2242.6399823931
c1c(cc(cc1O)O)N,1.3302,77.09,-0.1972,0.0287,0.2259,1203.4053,0.125425,32.582,-1669.388548078,-1678.510018902,-1687.3999389051,-1559.721937693
COC1C2C1C(C)C2C,1.0239,86.19,-0.2368,0.0862,0.3231,1341.5627,0.204652,36.765,-2140.7877415851,-2155.1219296721,-2168.16282171,-1986.359659212
N=CN1CCNC1=O,5.8017,65.06,-0.2388,0.0044,0.2432,899.6071,0.121499,26.2,-1454.928562202,-1463.65219232,-1471.949743827,-1354.031390092
NC(=[NH2+])C1=COC=C1[O-],4.5124,70.86,-0.2033,-0.0206,0.1827,1105.4151,0.114237,29.906,-1538.155080872,-1546.6647304211,-1554.96102691,-1434.986953691
CC12CC(O1)C2CC#N,4.4384,76.96,-0.2529,0.0367,0.2896,1271.8029,0.146645,31.804,-1773.9246448791,-1784.611750658,-1794.687035162,-1652.048591881
CN=COC1CCC=C1,2.9063,87.25,-0.2394,0.0071,0.2466,1691.6995,0.170475,33.18,-1930.810052496,-1942.753431293,-1954.015335316,-1796.944185035
NC1(COC1=N)C#N,3.9262,59.69,-0.2751,-0.0183,0.2567,828.1418,0.095886,26.969,-1297.057337946,-1303.868948141,-1310.980507638,-1209.481554397
C1OC23CC(C=C2)C13,1.8087,68.79,-0.2289,0.0035,0.2324,706.2449,0.131774,24.505,-1551.8561123781,-1562.514352743,-1571.404900255,-1443.445775011
CCC12OC1C=CC2O,1.977,74.97,-0.2485,-0.0117,0.2368,1092.1081,0.158863,32.84,-1855.0226530211,-1866.546855806,-1877.215763824,-1726.28353409
Cc1cc(oc1)NC=N,1.9988,81.37,-0.1869,0.0103,0.1973,1360.0797,0.136672,31.838,-1712.1081057801,-1721.783039542,-1731.265328041,-1596.708573171
CC1(CCC=O)CCO1,3.5753,80.06,-0.246,-0.017,0.229,1586.0093,0.180122,35.396,-1986.6953765271,-1999.1326049071,-2010.987504935,-1846.4301722841
CC1(O)C(O)C1CC#C,0.3027,77.54,-0.2437,0.0473,0.2911,1299.3347,0.155461,37.901,-1826.6805815271,-1837.2114375651,-1847.879718074,-1698.9963052251
CCC1(C)CC(C1)C=O,3.1073,87.29,-0.2441,-0.0201,0.224,1565.0347,0.203774,37.722,-2170.5517484731,-2184.6449731041,-2197.685865142,-2016.6859141641
O=C1CNC2CCC2N1,3.9805,76.37,-0.2227,0.0363,0.259,1126.5631,0.162961,30.06,-1828.960321724,-1841.0988558201,-1851.767763838,-1699.2447987891
CCC1C2OC1C21CO1,3.174,76.35,-0.2443,0.0737,0.3181,1298.0932,0.157719,31.796,-1797.4279944741,-1809.1235072161,-1819.7924152341,-1668.587219085
C#CC1(COC1=O)C#C,3.5086,70.28,-0.2677,-0.0111,0.2566,1034.6301,0.086278,30.629,-1448.793406709,-1455.044651367,-1462.155583355,-1360.262554462
OC1C2CN(C=O)C12,4.3794,62.71,-0.234,0.0216,0.2556,846.5761,0.118972,26.557,-1457.751725193,-1466.5807768231,-1474.87832833,-1356.93801178
O=CC1C=CC2OC12,3.0811,62.69,-0.2471,-0.0372,0.21,854.4334,0.107078,24.492,-1453.5348647131,-1461.8380638011,-1469.542619303,-1359.493228428
CCC12OCC1CC2C,1.5237,84.91,-0.237,0.0684,0.3053,1177.4975,0.205221,35.866,-2152.249820979,-2166.7904595271,-2179.831351565,-1997.655448721
COC(C)C(O)C(C)=O,3.5793,75.67,-0.2564,-0.0192,0.2372,1314.1073,0.178072,38.92,-1943.9720537711,-1955.710864634,-1967.565764662,-1803.720654726
C1C2C3CC4(CO4)C3N12,2.5089,74.68,-0.2268,0.0525,0.2793,973.2292,0.148502,28.495,-1736.9160465861,-1748.5488084281,-1758.624092932,-1613.580407654
Cn1cc(cc1CO)N,2.4757,81.09,-0.1736,0.0427,0.2163,1338.5287,0.159624,35.381,-1826.160376566,-1836.893918011,-1847.56219852,-1698.378836369
OC1(C#C)C2CCOC12,2.1273,75.27,-0.2304,0.0327,0.2631,1108.2363,0.135089,31.719,-1701.3839769701,-1711.36137007,-1720.844286078,-1585.6455895011
CCC1OCC(C)C1O,1.642,82.13,-0.2377,0.0654,0.3032,1390.4687,0.205137,37.491,-2120.8185226781,-2134.906727237,-2147.947619275,-1966.546062537
C1OC11COCC2CC12,2.6734,74.73,-0.2453,0.0716,0.3169,1053.8629,0.160788,29.898,-1839.0594515701,-1851.259481548,-1861.927762057,-1709.5428489881
CC1=CC2CC1(CO)O2,1.9667,75.73,-0.2281,0.0075,0.2356,1053.348,0.158801,32.619,-1834.0531847681,-1845.6834365741,-1856.352344592,-1705.0486295301
Cc1c2c(c[nH]1)COC2,3.4562,80.05,-0.1984,0.036,0.2344,1141.7024,0.149501,30.342,-1822.5277269651,-1833.310841621,-1843.386753634,-1700.953505796
C#CCCC1CCOC1,1.3066,84.81,-0.2428,0.0526,0.2954,1781.5968,0.182117,34.713,-2021.756186884,-2034.3597051491,-2046.213977668,-1881.7325736061
OC(C=O)C1(CO1)C#N,4.0316,62.72,-0.2927,-0.0631,0.2296,1087.4332,0.09801,30.544,-1438.1539916141,-1445.126244113,-1452.830172106,-1342.911303103
CCC1NC1C1CCO1,2.251,82.93,-0.2397,0.0707,0.3105,1398.0743,0.194588,34.454,-2023.94870333,-2037.5781988101,-2050.026094843,-1876.4558504251
C#CCOC1CC2CC12,1.3735,82.2,-0.2487,0.0354,0.2841,1509.3807,0.15773,32.931,-1862.0156133171,-1873.3785462891,-1884.047454307,-1734.299334056
O=C1C2CC1OC(=O)N2,4.4428,61.95,-0.2461,-0.0508,0.1952,934.0529,0.101941,26.795,-1467.2302486381,-1475.2692664371,-1482.9731944301,-1370.4169051
CC1=C(OC=N)ON=N1,1.6057,70.49,-0.2487,-0.0454,0.2033,1249.8635,0.098561,29.58,-1386.584674485,-1393.534964169,-1401.238264653,-1291.3997168021
CN=C1OC2C=CCC12,2.2729,79.48,-0.2436,-0.002,0.2417,1156.9945,0.148845,29.669,-1806.402000683,-1817.390938291,-1827.466850304,-1684.336439967
CC1CN2CCC12C#N,4.7613,79.46,-0.2353,0.0047,0.24,1094.1351,0.160086,31.849,-1848.089933589,-1859.7026151431,-1870.371523161,-1719.3112815911
C#CC(=O)c1ccoc1,2.8254,73.22,-0.2488,-0.0685,0.1803,1171.0381,0.088809,27.718,-1489.369393667,-1496.1571585201,-1503.268090508,-1400.4758412181
c1c([nH]nn1)CCO,4.5081,62.85,-0.2529,0.0002,0.2531,1158.3738,0.120332,26.655,-1423.322816399,-1431.856938799,-1440.154490306,-1323.1058640451
CC1=C(C)C=CC(=N)O1,3.8274,86.96,-0.203,-0.0387,0.1643,1211.8876,0.147314,32.662,-1832.6212092301,-1843.0529188461,-1853.12820335,-1711.0099650301
C[NH2+]CC(=O)C([O-])=O,12.9178,61.67,-0.1976,-0.0208,0.1768,1155.6876,0.117031,28.7,-1413.5851317371,-1421.586498996,-1429.8840505031,-1314.180176029
O=COC1C2CN2C1=O,3.7662,64.26,-0.2669,-0.0394,0.2275,1217.639,0.099593,27.65,-1440.6690476861,-1448.169035254,-1455.872335738,-1345.198573408
Cc1cn(cnc1=O)C,7.4259,79.94,-0.2273,-0.0197,0.2077,1186.6326,0.136919,30.918,-1729.869748025,-1739.609942723,-1749.092858731,-1614.418759678
O=CNCC1COC=N1,3.1281,71.07,-0.2505,0.0065,0.257,1500.7645,0.137802,29.493,-1662.7162448811,-1672.5304856411,-1682.013401649,-1547.8030317471
c1c2c([nH]c1O)nno2,5.7936,64.74,-0.2145,-0.0296,0.1849,1015.1479,0.07848,26.291,-1265.493635246,-1271.815788421,-1278.333096895,-1181.3660136521
NC1(CC#N)C(O)C1O,2.9993,68.49,-0.2531,0.0206,0.2737,1239.441,0.13505,34.194,-1626.871048274,-1636.159436492,-1645.6423525,-1511.580702231
CCC(C)C1CC(=O)N1,3.9362,83.3,-0.2453,0.0365,0.2818,1564.2782,0.193206,36.994,-2072.9546461941,-2086.1781433511,-2098.626039384,-1925.7071493081
CCN1CCC1(C)C#N,3.2897,83.65,-0.2333,0.0272,0.2605,1248.034,0.181421,36.26,-1991.1852034221,-2003.6324719461,-2015.487371974,-1849.972460589
C1C2OCC3(CCC3)C12,1.4538,81.07,-0.2262,0.086,0.3122,1109.5942,0.184443,31.128,-2022.6911752941,-2036.543436469,-2048.398336497,-1880.189528975
C1COC(=O)N1,4.8739,42.52,-0.2632,0.052,0.3152,473.1926,0.087482,17.739,-1080.58304818,-1087.204523148,-1093.130718144,-1009.424782598
CCNc1nc(on1)C,1.7282,76.47,-0.2222,-0.0001,0.2221,1599.522,0.147407,32.73,-1715.573210478,-1725.69367563,-1735.769587643,-1594.233050166
CCN1CC1C(N)C#N,1.6892,80.33,-0.235,0.0183,0.2533,1373.5316,0.170489,35.984,-1860.164461767,-1871.667329246,-1882.929233269,-1725.839885227
C1CC23OC4CC12CC34,1.4508,77.81,-0.2171,0.0823,0.2993,863.0781,0.161682,27.701,-1863.7450281211,-1876.667320958,-1887.336228976,-1733.417683911
OC(C#N)(C#N)C1CN1,2.9,66.88,-0.2772,-0.0432,0.2339,1080.2635,0.099828,31.197,-1433.979174237,-1440.910638651,-1448.613939135,-1338.387590722
CCCCC1(CC1)C=O,2.787,87.6,-0.2477,-0.0148,0.2329,1700.5184,0.203814,37.872,-2172.228452521,-2186.1296593981,-2199.170551436,-2018.8815681551
COC1C(C)OC1C#C,2.1441,77.73,-0.2504,0.0216,0.272,1178.9942,0.156161,35.249,-1820.770074256,-1831.513028336,-1842.181308845,-1693.311073685
CC12CN3C1CC(O)C23,1.5855,78.48,-0.2243,0.0668,0.2911,1007.5261,0.172134,31.687,-1890.081580851,-1902.907864811,-1914.169768834,-1753.880752401
NC(=O)C1(CC#C)CN1,2.8396,74.57,-0.2522,0.0116,0.2638,1156.594,0.135358,34.029,-1674.3163762551,-1683.742816453,-1693.225732461,-1559.09631122
NC1C2N=CNC=NC12,1.8287,75.96,-0.2051,-0.0044,0.2007,940.0446,0.139884,29.565,-1631.241648459,-1641.623784864,-1651.106700872,-1514.304091291
CC12OC1C(C=O)C=C2,3.4112,74.56,-0.2436,-0.0344,0.2093,1194.3834,0.134403,30.744,-1736.4083918051,-1746.3493893831,-1755.832305391,-1621.0502747901
c1c2c(ncn1)NCC2,4.0109,77.75,-0.2209,-0.0179,0.203,1014.9378,0.129769,25.792,-1674.3935598621,-1684.5052398881,-1693.395159891,-1563.9243654661
CC12CC(N1)C(=C2)C#N,5.3026,81.36,-0.2473,-0.0523,0.1951,1174.3211,0.137226,29.927,-1722.588133589,-1732.8993614771,-1742.382277485,-1606.418647437
CC(C)OCC1(CC1)O,2.0282,83.55,-0.2413,0.0755,0.3168,1654.6346,0.202661,39.498,-2102.7845415271,-2116.530753681,-2129.571645719,-1949.36298359
OCC1C2C3CN3C12,1.8418,67.52,-0.2209,0.0633,0.2842,949.7797,0.142529,27.81,-1579.139576189,-1589.743223271,-1599.226766788,-1465.1506838121
OC12CC3C1OCC23O,2.6316,67.09,-0.2374,0.0558,0.2933,898.1845,0.136061,30.204,-1653.8024795361,-1664.217873918,-1673.700789926,-1537.060705176
OC1C2OC2CC1C#C,2.1176,72.43,-0.2454,0.0447,0.2901,995.8714,0.135511,31.33,-1707.04410815,-1717.09680233,-1726.579718338,-1591.247362344
N=C1OCC11CC1,2.6185,59.32,-0.2562,0.0256,0.2819,669.8761,0.114358,23.187,-1364.833330018,-1373.399455377,-1381.104638388,-1272.367368832
COc1c(n[nH]c1O)N,1.5959,67.74,-0.2011,0.0514,0.2525,1128.155,0.124699,33.181,-1524.9899420521,-1533.448763372,-1542.3386833751,-1415.795218435
CC1N(C)C1(C)CC#N,4.6526,83.57,-0.2302,0.0365,0.2666,1337.2464,0.180109,37.9,-1986.475120868,-1998.5358438481,-2010.390116367,-1845.755600109
O=CC1NC2=NCCC12,1.0036,74.41,-0.2359,-0.0461,0.1898,1119.0419,0.13731,28.889,-1677.794031133,-1688.110906602,-1697.593195101,-1561.775147141
CC1OC(=N)NC1C=O,4.8167,70.42,-0.2364,-0.0455,0.1909,1105.1378,0.136059,31.121,-1658.446046136,-1668.242716644,-1677.725632652,-1542.751584297
CC1CN2N=C(O)N=C12,3.8972,71.59,-0.2263,0.0164,0.2427,1183.6927,0.126214,28.66,-1573.878540733,-1583.262310319,-1592.152230322,-1464.155454538
C1CC2C3OC3C2O1,2.1536,62.38,-0.2333,0.0751,0.3084,722.4744,0.132631,23.922,-1559.9861189821,-1570.4423014491,-1579.332848961,-1451.807332436
O=C1C2C=CC3C2N13,4.0198,61.06,-0.2407,-0.0313,0.2094,667.7867,0.097102,22.137,-1383.7470787871,-1391.8613976661,-1398.972329654,-1295.1766934731
CC(C)C1COC(C)C1,1.5634,89.25,-0.2372,0.0809,0.3181,1580.9719,0.228397,38.753,-2304.0417380431,-2319.7501708401,-2333.977054888,-2137.0170400041
Cc1cnc(o1)C(C)C,1.7088,82.78,-0.2235,0.0133,0.2367,1387.734,0.170288,34.462,-1962.704452439,-1974.5154268371,-1985.776703351,-1828.369835755
CC1C(=O)CCC=C1C,2.6569,85.04,-0.234,-0.0101,0.2239,1220.1425,0.182417,34.799,-2068.6662496881,-2081.579757399,-2093.434657427,-1927.383225847
CC1CC(=O)C1(C)C=O,2.3473,76.85,-0.2466,-0.05,0.1967,1113.4417,0.155796,35.11,-1878.5335327241,-1889.290919511,-1899.959827529,-1750.908242268
OC1C(=O)COC1=O,2.2149,50.99,-0.2693,-0.0572,0.2122,817.4386,0.082821,24.907,-1260.0700749591,-1266.362735211,-1272.881298703,-1179.042347825
Cc1cnc(c(=O)[nH]1)C,3.8493,82.03,-0.2187,-0.0472,0.1715,1198.3605,0.136574,31.444,-1740.019078591,-1749.8006888831,-1759.283604891,-1624.2788085951
N=C(C#N)N1C2CCC12,5.7605,77.68,-0.2527,-0.0501,0.2026,1211.3128,0.124717,29.44,-1602.772192638,-1612.005987573,-1620.895907576,-1493.639592412
c1c(noc1C=O)C=O,4.9971,67.23,-0.2816,-0.1052,0.1764,1332.2117,0.076143,25.956,-1323.5011947151,-1329.4016618421,-1335.919597825,-1240.885242302
CCC1CC(N1)C#N,5.0716,73.0,-0.2477,0.0176,0.2653,1247.3534,0.154438,30.242,-1712.458255802,-1723.2225451881,-1733.29908471,-1592.7565214891
OC12CC3C4C1CC2N34,1.2974,72.95,-0.2256,0.0662,0.2918,842.3181,0.150952,27.249,-1780.8228513161,-1792.911812201,-1802.987724214,-1656.787539849
CC1(O)C=CC(O)C1=O,1.5942,69.66,-0.2423,-0.0353,0.207,1075.8296,0.133606,33.781,-1696.2051451931,-1705.623427774,-1715.105716273,-1581.0089255001
CC1(CCC1)C(=O)CO,3.1584,78.93,-0.2589,-0.0235,0.2355,1330.4186,0.181105,35.86,-1992.2601263391,-2004.8837248921,-2016.73862492,-1851.2877194531
CCCn1cncc1C,4.2061,85.15,-0.2094,0.036,0.2454,1434.8293,0.183488,34.421,-2022.937786331,-2035.629783365,-2047.484683393,-1881.94341663
CC(O)(CO)CC#N,6.1058,64.54,-0.2762,0.0314,0.3076,1078.269,0.139747,33.493,-1608.5044873531,-1617.769657738,-1627.252573746,-1495.643228649
CCn1c(ncn1)CO,1.8124,73.62,-0.2559,-0.0002,0.2556,1149.652,0.149434,31.48,-1719.892982434,-1730.367362662,-1740.443274675,-1598.025714562
N=C1OC2CC2C1C#N,5.3162,69.59,-0.2734,-0.0019,0.2716,1009.3221,0.11402,27.782,-1570.579098411,-1579.303983547,-1587.600907545,-1467.698997861
CNC1(C#N)C(N)C1N,5.8885,77.61,-0.217,0.0313,0.2482,1182.2616,0.15947,36.985,-1745.775846157,-1756.296034542,-1766.96494256,-1617.321616312
CCNc1ccn(c1)C,1.4983,89.49,-0.1647,0.052,0.2167,1707.83,0.182976,35.767,-2006.882968566,-2019.319569437,-2031.174469465,-1866.45021942
C#CC1OCCC1C#N,3.0296,73.49,-0.2772,0.02,0.2972,1089.9671,0.1244,30.617,-1662.4313557951,-1671.330060924,-1680.219980927,-1554.118909832
CC#CC1C2NC2C1=O,3.4897,79.75,-0.2257,-0.022,0.2037,1367.7537,0.122599,31.141,-1637.6039622101,-1646.241623595,-1655.131543598,-1531.7551165811
Cc1nc(nc(n1)O)N,1.4324,71.07,-0.2482,-0.0163,0.2319,1122.1737,0.114261,30.22,-1529.888904815,-1537.912862398,-1546.209786396,-1427.429862804
COCC(O)C(C)(C)C,1.8955,85.72,-0.256,0.0666,0.3226,1505.3829,0.224894,43.37,-2232.8062888541,-2247.5734581511,-2261.800342199,-2066.456790499
N#CC1CC2(CO2)C1,4.2338,66.42,-0.2799,0.0258,0.3058,1054.3006,0.11896,26.55,-1514.144704005,-1522.9856783061,-1531.283229813,-1413.673610506
CC(C#CCO)C1CC1,1.9721,88.38,-0.2464,0.0362,0.2826,1867.8416,0.180568,37.583,-2009.4971710601,-2021.4844754871,-2033.338748006,-1870.827094695
CC1CCOC1(C)CO,2.6801,80.86,-0.2435,0.0744,0.3179,1229.7599,0.205454,37.396,-2121.4190487911,-2135.7362941351,-2148.7765586641,-1966.792673574
CCC(O)C1NC1C#C,1.4503,81.75,-0.2467,0.0303,0.277,1373.6082,0.168648,37.272,-1885.0771965761,-1896.482172651,-1907.743449165,-1751.473627877
CCC1N(C)C1(C)C=O,3.4037,84.77,-0.2281,-0.018,0.2101,1411.9513,0.19062,38.734,-2043.993850826,-2056.695888004,-2069.143784037,-1897.172432551
CN=C1OC=CC(N)=N1,5.2586,80.42,-0.208,-0.0346,0.1734,1219.7977,0.124616,31.418,-1600.934846286,-1609.788998276,-1618.678918279,-1491.771498119
CC1C2C(O)C1C2C#N,3.186,77.17,-0.2735,0.0248,0.2983,1191.1182,0.147626,32.269,-1772.985263906,-1783.602716186,-1793.678628199,-1650.941038496
CC12CN3C4C(C14)C23,1.7422,69.98,-0.2145,0.0803,0.2948,718.2891,0.143678,25.156,-1643.811908747,-1655.1597815031,-1664.64332502,-1528.8779878161
c1c(n[nH]c(=O)n1)N,5.5935,60.74,-0.2265,-0.079,0.1475,858.1016,0.08634,24.382,-1209.302086823,-1215.894068868,-1222.41263236,-1127.301720739
CC1C2COC(O2)C1=O,3.1865,66.8,-0.2347,-0.0237,0.211,944.5014,0.137161,28.507,-1697.9132246911,-1708.382584847,-1717.8655008551,-1581.515325263
CCC12COC1C=CC2,1.998,82.07,-0.2387,0.0128,0.2516,1140.9028,0.18356,32.452,-2036.8923314731,-2050.334829271,-2062.189729299,-1894.83872658
CCC1CC(O)C1C#C,1.5336,84.44,-0.2522,0.0397,0.2919,1356.1513,0.180766,37.098,-2014.4413144711,-2026.9400387331,-2038.794311252,-1873.554876318
COCC#CCOC=N,3.773,81.01,-0.2609,0.0135,0.2744,2186.3802,0.14462,34.845,-1713.6072247811,-1722.933263539,-1733.009175552,-1594.630263363
C1CC2COCC(C2)O1,1.6669,76.76,-0.2267,0.0732,0.2999,962.2352,0.187315,29.559,-1995.2715420301,-2009.51599633,-2021.370268849,-1851.834279792
CC(=O)N(CCO)C=O,1.9105,70.83,-0.2629,-0.0287,0.2342,1248.3434,0.145747,34.828,-1730.1358118411,-1739.867221413,-1749.943133426,-1609.025947332
CC(=O)C(CCO)C#N,1.4201,73.13,-0.27,-0.0396,0.2304,1513.8516,0.144367,35.873,-1767.7386611571,-1777.1036054731,-1787.179517486,-1647.9653908181
CC1=CC(O)=NC(=N)O1,3.6356,73.7,-0.2259,-0.045,0.1809,1137.5596,0.113356,29.386,-1550.7793069341,-1559.179142408,-1567.4760664061,-1447.8828911501
O=CCCC12CC(C1)O2,3.0629,77.49,-0.2426,-0.0213,0.2213,1550.3475,0.157457,31.767,-1826.2193624121,-1837.6601065,-1848.329014518,-1698.4999456061
CN=C1OCC11CO1,2.2554,65.45,-0.2564,0.0048,0.2612,965.8914,0.117723,27.136,-1450.4104974021,-1458.88939901,-1467.186950517,-1350.207977755
CCC1COC(C1)C#N,4.3983,78.9,-0.2747,0.0223,0.297,1409.9359,0.171474,33.373,-1941.4902556761,-1953.4763050851,-1964.738209108,-1807.074690331
CC(C)OC1CNC1=O,2.8891,77.4,-0.2324,0.0247,0.257,1397.272,0.169284,35.334,-1886.6302813511,-1898.284378499,-1909.546282522,-1752.199028281
CC1CC=CC=C(C)C1,0.6682,96.86,-0.2022,-0.0127,0.1895,1349.2925,0.206637,36.048,-2233.769515169,-2248.3622369641,-2261.403129002,-2079.3684156831
Cc1cccc(=O)cc1,4.7318,90.29,-0.2294,-0.0732,0.1562,1243.6623,0.137633,29.927,-1822.1970297221,-1832.3394576891,-1841.821746188,-1706.8583654861
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Cc1c([nH]c(n1)NC)O,2.0752,77.16,-0.1673,0.0571,0.2243,1351.7644,0.147295,35.014,-1724.559139358,-1734.291176439,-1744.367088452,-1603.380876368
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CCC1(CC1O)C1CC1,1.2541,85.62,-0.2456,0.0819,0.3275,1310.518,0.204447,38.108,-2144.7937590411,-2158.91961414,-2171.960506178,-1990.974987907
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CCC12CC(O)(C1)C2=O,1.7163,75.89,-0.237,0.0083,0.2453,1191.2722,0.157531,34.143,-1847.106626986,-1858.1639630751,-1868.8328710931,-1719.1016935851
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COC1(C)CNC(=O)C1,4.3313,75.48,-0.2402,0.0352,0.2754,1261.8655,0.170457,34.817,-1900.907366119,-1912.8488623891,-1924.110766412,-1765.711179578
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CC(C)C(C)C(=O)C=O,1.1786,79.5,-0.2476,-0.0941,0.1535,1379.499,0.17863,38.278,-2005.7954954691,-2017.6711032941,-2029.526003322,-1865.7699996641
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CCCC1CC(N1)C#N,5.1232,84.46,-0.2472,0.0181,0.2653,1821.9062,0.182811,35.109,-1989.287616206,-2001.8578764941,-2013.712776522,-1848.5498976861
OCC12CN3C(CC1)C23,2.3367,77.24,-0.2205,0.0673,0.2878,1071.274,0.172969,31.054,-1899.496725887,-1912.393918364,-1923.655822387,-1763.393788841
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CC1CC23OCC2OC13,1.0353,74.4,-0.2305,0.0514,0.2818,1038.9749,0.159526,30.197,-1823.6164550801,-1835.704788456,-1846.373696474,-1694.153190763
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OCC[NH2+]CC([O-])=O,5.8594,61.5,-0.2454,0.0236,0.269,1352.7002,0.142119,30.669,-1562.2476614181,-1571.846666591,-1581.330210108,-1449.582185522
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CC(C=O)(C=O)N1CC1,1.6665,73.27,-0.2315,-0.0508,0.1806,1120.3409,0.143722,34.286,-1735.2795031141,-1745.225520764,-1755.301432777,-1613.920517532
CCCOC(=O)C(=O)N,1.7999,70.67,-0.2481,-0.0421,0.206,1763.8256,0.1457,35.34,-1743.1126979611,-1752.655227324,-1762.731139337,-1622.8298903141
CC12CN(C1)C1CC1O2,0.4098,77.81,-0.206,0.0873,0.2934,983.9621,0.172301,30.949,-1890.604923357,-1903.78072983,-1915.042633853,-1753.8631821491
CCC(O)CN1CC1C,1.6137,87.02,-0.2246,0.0772,0.3018,1761.6361,0.215212,39.966,-2159.5828911531,-2174.044463567,-2187.677724101,-1999.525425541
C#Cc1ncnc(n1)F,1.7936,67.71,-0.2922,-0.0866,0.2056,1087.2133,0.066199,24.798,-1258.514480148,-1264.022126641,-1269.947066619,-1181.742519052
CC#CC(CC#C)C#N,4.2139,84.42,-0.2683,0.0114,0.2798,1646.0374,0.120921,35.01,-1697.4808709901,-1705.2004867081,-1714.090406711,-1591.8177680251
N#CCC12CC1CC2,4.0854,72.33,-0.2693,0.0329,0.3021,1019.7551,0.14315,27.869,-1695.807304487,-1706.2616044271,-1715.745147944,-1582.445293601
OC1C2C=C3COC3C12,1.8364,72.91,-0.2289,-0.0093,0.2196,897.89,0.13789,27.933,-1697.8165883051,-1708.6630813701,-1718.145997378,-1581.0472035491
CC1(C)CC1(O)C#N,3.6547,69.74,-0.2748,0.0173,0.2921,937.5135,0.139782,32.775,-1654.1356868151,-1663.700178993,-1673.183095001,-1540.8571346261
CCCC(=O)C1(C)CN1,2.5427,83.77,-0.2498,-0.0194,0.2304,1614.6159,0.192258,37.622,-2056.7310285081,-2069.752467767,-2082.2003638,-1909.780343379
OC1CC(O)C(C1)C#N,5.2145,72.24,-0.2698,0.036,0.3058,1293.2358,0.147736,33.437,-1762.5962249021,-1772.8559970521,-1782.931909065,-1641.3125404001
O=CC1CC2CC(C2)C1,2.9116,82.44,-0.2455,-0.0177,0.2278,1231.8036,0.185164,30.899,-2045.51618766,-2059.286245156,-2071.141145184,-1903.4261872451
Cn1c(cnn1)CO,6.032,63.45,-0.2445,0.0066,0.2512,942.6321,0.119287,27.342,-1421.095159449,-1429.430989005,-1437.728540512,-1320.902679946
C1COCCC(=C1)CO,2.0581,81.69,-0.2226,0.0272,0.2498,1380.7656,0.183258,34.205,-1984.7714339331,-1997.714434567,-2009.569334595,-1843.2681544331
CNC(=O)COC=O,6.8379,60.89,-0.2631,0.001,0.2641,1253.0873,0.117218,29.584,-1453.153339241,-1460.866679869,-1469.164231376,-1354.153126838
N=COC1C2NC2C1=O,4.4929,68.67,-0.2434,-0.0416,0.2018,1181.4196,0.111679,28.939,-1480.345814247,-1488.561789584,-1496.858713582,-1378.226882114
CC1OC11C2CC2C1O,2.7618,75.12,-0.2421,0.0614,0.3034,1120.1521,0.157899,33.163,-1830.0195569161,-1841.4879114001,-1852.156819418,-1701.2383948821
OC1CC=CCC2OC12,1.3707,76.39,-0.2447,0.0216,0.2663,1108.8584,0.160545,31.453,-1852.348209663,-1864.1805193671,-1874.849427385,-1723.3311042451
OC(C#C)C1=NON=C1,2.6371,64.64,-0.288,-0.0505,0.2375,1160.2218,0.087592,28.667,-1330.74578612,-1337.27187972,-1344.382811708,-1241.824623275
CCN=c1ccnc[nH]1,2.4312,85.56,-0.2096,-0.0355,0.174,1315.0117,0.150014,30.745,-1778.742658981,-1789.591662082,-1799.667574095,-1656.367108819
N=C1OC2CC2C11CO1,3.4102,69.86,-0.2532,0.0001,0.2534,969.6189,0.12494,28.076,-1608.7147028681,-1618.4624276741,-1627.352347677,-1498.793951338
CC1C2C3C2N1C3C#N,5.1365,76.17,-0.2507,0.0204,0.2711,1074.4748,0.136754,29.17,-1698.4729627191,-1708.875179412,-1718.35809542,-1582.247000757
OCC1NC=NC1C#C,3.031,74.46,-0.2255,0.0225,0.248,1157.7191,0.136249,32.319,-1666.534009637,-1676.19576571,-1685.678054209,-1551.0522733491
CNC1C(N)C1(C)C#N,5.4839,81.37,-0.2343,0.0378,0.2721,1270.6441,0.170485,37.308,-1868.503428868,-1879.792943287,-1891.054219801,-1733.918436093
OC1CC1CC#CC#C,2.2134,90.99,-0.2367,-0.0062,0.2305,1917.2095,0.133385,34.867,-1741.066391112,-1750.1909994811,-1759.673915489,-1627.2475536741
CC12CC(=NO)C1CO2,1.2206,76.43,-0.2433,-0.0009,0.2424,1210.9407,0.14589,32.59,-1705.5117311721,-1716.119770817,-1726.195055321,-1583.2328173961
Cc1c(cc([nH]1)N)OC,1.6124,81.69,-0.1659,0.0532,0.219,1337.674,0.15873,35.84,-1828.935221364,-1839.461684839,-1850.130592857,-1701.4875159551
CC1(COCCO)CN1,2.1436,80.06,-0.2469,0.0702,0.317,1724.226,0.192731,37.408,-1975.4598278821,-1988.485032195,-2000.932300719,-1828.581933797
CC1C(CO)C1(C)C#N,4.1159,80.45,-0.276,0.0308,0.3068,1304.1018,0.16909,37.283,-1927.8212271291,-1939.068698445,-1950.330602468,-1793.783422202
CC(C)C1C2COCC12,1.4178,84.91,-0.2435,0.0781,0.3216,1233.5699,0.206546,35.14,-2162.874803367,-2177.5698091291,-2190.610701167,-2008.0978259901
CC1NC11C2C3OC2C13,2.0134,75.93,-0.2301,0.075,0.3051,1134.6632,0.147162,29.606,-1719.589895587,-1730.931493253,-1741.007405266,-1596.664647541
OC1C2C=CCCC12O,0.8521,76.06,-0.2306,0.0098,0.2405,1015.4249,0.159821,33.057,-1857.2139144491,-1868.9200948441,-1879.589002862,-1727.840383919
C(#N)C(C#N)N,3.6178,43.93,-0.3037,-0.0279,0.2758,562.9596,0.061962,20.295,-929.323886257,-933.50748876,-938.248319255,-872.160953902
CN(C=O)C(=O)C1CN1,2.7495,72.7,-0.2662,-0.0413,0.2249,1342.4636,0.136045,31.647,-1653.707098168,-1663.191896703,-1672.674812711,-1538.553549087
CCC1(C)OC(C)C1=O,1.1331,79.46,-0.2441,-0.0255,0.2186,1260.002,0.179096,37.373,-1998.3670439271,-2010.536953473,-2022.3918535011,-1857.714039122
CCC1C(C)OC1=N,2.6842,72.72,-0.2584,0.0304,0.2888,1047.1548,0.165112,31.549,-1785.165213596,-1796.6517658411,-1807.321301368,-1658.85141695
CC1=CC2CC1OCC2,1.2557,82.65,-0.2345,0.0151,0.2496,1027.7904,0.185648,31.194,-2049.9181632951,-2063.8030549381,-2075.657954966,-1907.1297453631
Cc1cnccn1,0.5825,61.88,-0.2438,-0.0469,0.1969,657.0932,0.103975,21.298,-1349.145605018,-1356.976917338,-1364.088476835,-1263.4410533071
CCN1CC1C(=O)C#C,1.6902,83.95,-0.2357,-0.0676,0.168,1430.6868,0.144859,34.504,-1767.38537359,-1777.3646492171,-1787.44056123,-1646.522747627
OCCN=C1NCC1O,3.507,76.7,-0.2373,0.0144,0.2517,1593.7841,0.158589,34.738,-1748.123357326,-1758.829915884,-1769.498823902,-1620.722715092
c1c2n(c(=O)o1)CC=C2,5.1576,71.62,-0.2057,-0.0359,0.1698,968.9134,0.103625,25.195,-1538.0082437661,-1546.386743934,-1554.090671927,-1441.040533014
CCOCC1OC1C,2.4266,73.42,-0.2526,0.0865,0.3391,1544.5653,0.174344,33.397,-1821.2576487491,-1832.988301995,-1844.250833527,-1689.669011449
N#CC1OCC=C1,4.4719,55.64,-0.2685,-0.0142,0.2543,678.3839,0.090997,21.369,-1254.223573606,-1261.100444737,-1267.619635738,-1175.306159239
CCC1C2C(O)C1C2O,1.49,79.15,-0.2471,0.0699,0.3171,1266.7685,0.181556,35.773,-1947.3034990521,-1960.113467778,-1971.968367806,-1805.7374686521
CC12C=CC3(C)CC1N23,1.4675,83.19,-0.21,0.0081,0.2181,1031.8472,0.17108,32.479,-1962.046195498,-1974.8360839361,-1986.097987959,-1825.9068629301
CN1C2CC3C2C13C=O,2.9289,77.19,-0.2223,-0.0275,0.1948,1036.6277,0.147056,30.293,-1761.812466161,-1772.852231998,-1782.928144011,-1639.232975574
CCC(CC)(CC)C#N,3.9395,88.89,-0.307,0.043,0.35,1356.1314,0.215811,40.984,-2248.809650881,-2263.1055609191,-2276.739448962,-2088.6693540811
C1CC1NC(C#N)C#N,4.2801,73.94,-0.2596,-0.02,0.2397,1342.0821,0.123925,31.907,-1616.581155692,-1625.1516736141,-1634.041593617,-1508.504025604
N=COCCOCC=O,3.5174,71.88,-0.2622,-0.0357,0.2265,1731.2362,0.144027,33.865,-1689.456285898,-1698.988147608,-1709.064059621,-1569.87691584
C#CC1OC1C1CCO1,1.887,74.61,-0.2469,0.0221,0.269,1139.8335,0.134202,31.073,-1681.7435727791,-1691.492552603,-1700.975468611,-1566.913190833
c1cc2n(c1)CCC2=O,4.18,80.11,-0.2251,-0.0335,0.1917,1033.8773,0.127763,26.667,-1722.376035547,-1732.252399698,-1741.141692192,-1612.7953938951
CC1N2CC1(C2)C#C,1.2857,75.45,-0.2388,0.0364,0.2752,912.6345,0.142044,29.061,-1632.010346984,-1642.4307614381,-1651.913677446,-1518.282498351
CC#CC(C)(C)C(C)C,0.2562,97.88,-0.2397,0.0663,0.3061,1587.7204,0.225086,43.909,-2336.253030031,-2350.8557919701,-2365.082676018,-2170.9100561121
CC1C2C3CC3(C)N12,1.6089,75.13,-0.2213,0.089,0.3102,853.7295,0.165531,29.938,-1791.325469449,-1803.4715336531,-1814.14106918,-1664.0089134211
CCc1ncc(=O)[nH]n1,2.3368,75.3,-0.2467,-0.0799,0.1668,1292.6636,0.125531,29.501,-1601.899327619,-1611.094216996,-1619.98350949,-1492.515096284
CC1OCCC1C#N,4.129,68.07,-0.2691,0.0265,0.2956,914.383,0.143277,28.34,-1667.7814975291,-1677.952163401,-1687.435706918,-1554.869410596
CC1C(OC=O)C1(C)O,2.7164,73.48,-0.2584,0.0011,0.2595,1344.0325,0.155389,36.446,-1814.3355969701,-1824.803074599,-1835.471982617,-1686.7925101931
CC(C1CC1)C(N)=O,3.3078,71.67,-0.239,0.0361,0.2751,1068.5327,0.164502,33.386,-1793.654782857,-1804.7058438561,-1815.375379383,-1668.2533842971
Cc1cn(c(c1N)O)C,0.4223,80.32,-0.1705,0.0644,0.2348,1240.5237,0.15898,36.152,-1834.553309441,-1845.1506814331,-1855.818961942,-1706.5515135851
CCc1cc(cnc1)O,3.5495,82.49,-0.2283,-0.0188,0.2094,1309.1889,0.149032,31.524,-1843.272546996,-1854.0355813641,-1864.111493377,-1721.3670010751
CC1C(C)C2(O)CC12O,1.3565,78.34,-0.2256,0.0671,0.2927,1165.3358,0.179942,37.918,-1967.3649617821,-1979.8003076351,-1991.654580154,-1825.7317879191
C(CO)N(C=O)C(=N)N,6.3111,71.78,-0.2484,-0.0117,0.2367,1319.0902,0.148093,34.512,-1668.098389574,-1678.169909024,-1688.245821037,-1546.198491234
CC#Cc1noc(=O)o1,5.7639,70.25,-0.2717,-0.0616,0.2101,1502.0148,0.075869,27.251,-1319.8647800601,-1325.447727633,-1331.9650361071,-1238.833287872
C1CC2OCCOCC12,0.5776,78.52,-0.2372,0.08,0.3172,1136.8394,0.184974,31.074,-1977.4377362501,-1991.189595985,-2003.044496013,-1834.894046828
O=CC#CC1NCC1=O,4.4635,77.38,-0.2623,-0.0666,0.1957,1624.7664,0.098613,29.772,-1472.9606608261,-1479.8845951321,-1487.588523125,-1378.734536895
C(C#CC#CC#N)C#N,4.7007,95.98,-0.2859,-0.0922,0.1937,2263.6254,0.065299,28.735,-1348.37251393,-1352.7669594571,-1358.691899435,-1273.894725738
COC12C3CC1(O)CC23,1.5249,75.32,-0.2247,0.0694,0.2941,1032.3326,0.158081,32.729,-1817.9531863551,-1829.4541713071,-1840.122451816,-1689.2065373161
NC(C#N)C12CC1CC2,4.4908,79.16,-0.2515,0.0224,0.2739,1188.4343,0.160382,32.971,-1849.95300781,-1861.352963813,-1872.021244322,-1721.43288952
N#CCC#CC1CCO1,2.8404,78.26,-0.2603,0.0033,0.2636,1777.2737,0.12354,30.788,-1648.705223929,-1657.1985582441,-1666.088478247,-1542.618552389
Cn1cc(nc1O)O,2.0403,59.91,-0.1833,0.0539,0.2372,914.6483,0.107866,28.101,-1389.522044114,-1397.12368814,-1404.828243642,-1295.324158088
C1CC2(C1=O)COC2,3.1724,64.87,-0.2433,-0.0338,0.2095,882.1565,0.129835,26.714,-1574.542445255,-1584.0611292761,-1592.951676788,-1468.5875506051
OC12C3C4C3C1C24,1.3185,56.01,-0.2188,0.0727,0.2916,541.0403,0.101504,21.551,-1284.510923,-1292.787139201,-1299.898698698,-1198.116111389
Cn1c(c(nn1)O)OC,3.3913,68.64,-0.2053,0.0116,0.2169,1124.7974,0.123565,31.76,-1516.224268831,-1524.640419539,-1533.530339542,-1407.9783388221
CC1CC=CCC1O,1.4784,75.47,-0.2446,0.022,0.2666,935.3141,0.178359,31.348,-1902.2960435361,-1915.0702442491,-1926.332148272,-1768.712555125
C1CC12CC(C2)(C#N)O,3.2001,76.7,-0.2821,0.0128,0.2949,1197.6968,0.146648,33.075,-1791.2633460581,-1801.8318526361,-1811.90713714,-1669.369095299
C1C(CO1)(CO)C=O,1.5957,60.8,-0.2632,-0.0478,0.2154,917.0839,0.129366,28.407,-1520.6155768131,-1529.77281565,-1538.663363162,-1414.1630675261
c1c(nnn1C(=O)N)O,1.4899,62.31,-0.2412,-0.0439,0.1973,1175.4728,0.090206,28.521,-1314.385998981,-1321.05077207,-1328.161076549,-1224.216720735
CC1=NOC(=N)C(O)=C1,1.8024,74.85,-0.2338,-0.0565,0.1773,1141.1808,0.112648,29.597,-1517.26656128,-1525.712204911,-1534.009128909,-1414.115376842
Cc1nnc2n1nn[nH]2,2.2209,65.5,-0.2465,-0.0527,0.1937,946.4918,0.091376,25.224,-1269.514085409,-1276.777502084,-1283.888434072,-1178.436174131
OCCC12CN1CCC2,2.7161,81.81,-0.2266,0.0793,0.3059,1466.0904,0.195364,34.49,-2040.563259123,-2054.429953005,-2066.877849038,-1892.370106174
C1CC2CN3C1C3CO2,1.3478,76.51,-0.2122,0.0712,0.2833,908.6034,0.175503,28.373,-1916.8078166701,-1930.1618356991,-1941.423739722,-1780.521019487
CC(CC#C)N(C)C=O,3.9313,81.68,-0.2406,0.0322,0.2728,1319.7279,0.168006,37.625,-1922.636747771,-1933.749304652,-1945.010581166,-1789.2854376901
C1N2CCC12C1CCO1,1.3813,78.23,-0.2324,0.0804,0.3128,1138.5606,0.172285,30.525,-1884.055611924,-1896.803457259,-1908.065361282,-1748.6510923951
CC12C3C4C=C1CC2N34,0.9518,80.96,-0.209,-0.0322,0.1768,854.5443,0.148506,28.451,-1781.1874340451,-1792.9846032451,-1803.060515258,-1657.6597773591
CC1C(C)C1(C)NC=O,3.4487,83.48,-0.2406,0.0322,0.2729,1308.5205,0.191922,38.796,-2066.0903252431,-2078.9097066041,-2091.357602637,-1918.8666736991
c1c(oc(n1)O)N2CC2,1.3285,69.48,-0.2132,0.0211,0.2343,1171.7347,0.113775,27.94,-1513.08107625,-1521.752623121,-1530.04891961,-1410.036568342
COCC1=CC2CC2C1,1.1303,85.77,-0.216,0.0283,0.2443,1542.8766,0.182728,33.185,-2030.2796416311,-2043.3857946051,-2055.240067124,-1889.0505835641
OC(C#N)C1COC1=N,4.3503,66.71,-0.2803,-0.0006,0.2797,1191.6855,0.112153,30.491,-1509.928471034,-1517.845124578,-1526.142048576,-1407.9400607731
CC1C2OC2(C=O)C1O,3.3105,70.25,-0.2575,-0.0444,0.2132,1138.5702,0.133429,32.2,-1666.6268809691,-1676.2070608721,-1685.68997688,-1551.326494782
CC12CCC1C1CC21,0.2469,77.52,-0.2299,0.0897,0.3197,839.9834,0.178198,29.323,-1910.412872451,-1923.7650089531,-1935.027540485,-1776.3349069481
N#CC12CC3NC1C3O2,4.035,69.89,-0.2557,-0.0053,0.2504,933.4226,0.115043,25.762,-1534.187968974,-1543.5315779841,-1551.828501982,-1430.333346947
CCC12CC(=O)N1C2C,4.2515,79.73,-0.2398,-0.0054,0.2344,1242.8663,0.169361,34.64,-1923.9658118331,-1935.9117006661,-1947.173604689,-1789.1285604401
O=C1CC2C(C3CC3)C12,3.2435,80.75,-0.2376,-0.0079,0.2296,1255.4081,0.159383,31.081,-1896.9534319101,-1908.810841974,-1919.479749992,-1768.560070438
CC1CCC(OC=O)O1,4.2335,72.72,-0.2688,0.0091,0.2779,1303.4683,0.158816,32.247,-1839.5940892381,-1850.8572482791,-1861.5255287881,-1711.6795171331
c1c(c(c[nH]1)C#N)C#N,8.8486,74.12,-0.2634,-0.0399,0.2235,1093.6099,0.080511,26.345,-1423.17158673,-1429.3117622951,-1435.829698278,-1340.157793611
CC1(COC1)C2CC2,1.8727,74.15,-0.2424,0.0808,0.3232,1015.5581,0.177042,30.881,-1865.644497864,-1878.2674689081,-1889.53000044,-1732.976545084
C1CC1COC(=O)C#N,4.6751,72.06,-0.3058,-0.0663,0.2395,1615.7933,0.123213,31.028,-1635.6448791121,-1644.2386148671,-1653.12853487,-1528.1099168
CCOC(CC)C(C)=O,2.6277,83.73,-0.2323,-0.0137,0.2185,1550.6301,0.201501,40.214,-2126.1291313451,-2139.2861125481,-2152.327004586,-1973.7140978441
CC1(CCC1)CC=O,2.8207,75.2,-0.2443,-0.0198,0.2245,1124.8169,0.175492,32.212,-1891.0611224,-1903.3295508591,-1914.591454882,-1758.7571248401
OC12CN3C1CC23C=O,1.0011,69.46,-0.2596,-0.0509,0.2088,937.8558,0.123087,29.304,-1566.1313146191,-1575.485591282,-1584.375511285,-1456.846857215
NC(=O)C12C3C4C3N1C24,2.5572,68.11,-0.2274,0.0061,0.2335,980.3914,0.112983,27.784,-1505.77687149,-1514.637926079,-1522.934222568,-1402.600586692
Cc1cc(ncc1N)F,4.4139,75.65,-0.2114,-0.0199,0.1915,1180.1176,0.125037,30.659,-1653.619246908,-1662.837354118,-1671.727274121,-1544.1314765881
CC1C2C(C1C)N2C=O,3.8062,82.28,-0.2386,0.0053,0.2439,1378.3502,0.169552,34.001,-1913.316356594,-1925.3519792141,-1936.613883237,-1778.3297580591
NC1(CC2(O)CC12)C#N,4.1537,73.1,-0.2673,0.0277,0.295,1119.8909,0.135652,33.111,-1670.991206064,-1680.696887767,-1690.179803775,-1555.095941345
C1C2C3C1C21OCOC31,0.8921,71.78,-0.2446,0.0734,0.318,910.1891,0.13732,26.152,-1664.3163928311,-1675.4013393161,-1684.884255324,-1547.508102517
OCC12CCC(N1)C2=O,3.185,71.04,-0.2467,-0.0184,0.2283,1031.2437,0.149026,30.682,-1738.4452860191,-1749.445518789,-1759.521430802,-1615.7440586861
COC1C(=O)CC1(C)O,2.1219,72.47,-0.226,-0.0262,0.1998,1198.9364,0.155322,36.151,-1806.9247156801,-1817.589858644,-1828.258766662,-1678.916644734
N#CC1C2CN1CCO2,4.357,72.44,-0.2379,0.0133,0.2513,1059.4467,0.138543,28.144,-1667.189756542,-1677.779598426,-1687.262514434,-1550.5289308431
CCc1c(cno1)N,3.8653,67.98,-0.2092,-0.0008,0.2084,975.4717,0.130989,28.896,-1536.9094755071,-1546.0604392541,-1554.950986766,-1430.393587811
CC1(C)C=CCC1C=O,2.7978,83.84,-0.238,-0.0191,0.2189,1165.6247,0.181129,35.345,-2055.151588355,-2067.9659496441,-2079.820849672,-1913.9689659541
c1c(c[nH]c1CC#N)O,2.959,72.74,-0.1983,0.022,0.2203,1367.5148,0.113276,30.798,-1592.1497202861,-1600.153597581,-1608.450521579,-1490.402273481
CN1C2CC(O)C12C,2.1095,72.12,-0.2252,0.0689,0.2941,883.65,0.164186,32.154,-1746.296678627,-1757.8491193171,-1768.518654844,-1619.414358827
CC#CC#CCC(=O)C,2.2743,97.93,-0.2284,-0.0163,0.212,2369.2515,0.131389,35.898,-1776.7848309011,-1784.9926486211,-1794.475564629,-1666.9770309911
Cc1nnc2n1cno2,5.6541,64.73,-0.2554,-0.0477,0.2077,959.6868,0.090872,24.786,-1325.826743069,-1333.201228837,-1340.312160825,-1235.015523116
c1c(c(coc1=O)F)F,2.5454,57.55,-0.2487,-0.0702,0.1785,1059.2843,0.064157,25.43,-1249.2386421101,-1254.7193057161,-1260.643618185,-1172.718312123
CN1C2C3C(C=O)C2C13,2.6236,78.27,-0.2247,-0.0257,0.199,1275.2417,0.146659,29.843,-1739.4367502391,-1750.5493071201,-1760.625219133,-1616.926285642
COCC(=N)OCC=O,0.801,70.68,-0.2647,-0.0436,0.2211,1626.5654,0.143813,34.418,-1690.799155158,-1700.2500682071,-1710.3259802201,-1571.218530082
C1OC11CCOCC=C1,2.1095,78.48,-0.2437,0.005,0.2487,1159.7037,0.160286,30.739,-1846.961672407,-1858.9044236951,-1869.573331713,-1717.896876305
Cc1c([nH]c(n1)O)OC,2.2518,72.04,-0.1905,0.0573,0.2478,1249.6665,0.135299,33.373,-1660.4258370311,-1669.6872423621,-1679.1701583701,-1545.1982418881
CC(O)C(NC=O)C=O,0.9896,69.81,-0.2562,-0.0395,0.2168,1283.6335,0.144976,35.275,-1719.931887992,-1729.6520024021,-1739.7279144151,-1598.831436118
OCC1(CC1)C(O)C#C,2.3154,76.81,-0.2651,0.0347,0.2998,1142.1957,0.157281,36.367,-1823.9170318911,-1834.7942728971,-1845.463180915,-1695.796009325
CC(C)(C(=O)NC=O)N,4.7526,74.33,-0.2434,-0.0319,0.2115,1347.5571,0.156851,37.294,-1793.96665483,-1804.2327020701,-1814.900982579,-1666.586092884
CC1C(=NO)C2NC12C,2.2341,80.71,-0.2259,0.0099,0.2358,1215.742,0.157594,34.923,-1763.2463242261,-1774.337545801,-1785.0064538191,-1634.438179305
C1CC1CCO,1.392,56.79,-0.2617,0.0807,0.3424,799.4573,0.142775,24.947,-1451.253241989,-1461.059325132,-1469.950500153,-1348.792317451
CCOC1(CC1O)C=O,2.3169,74.32,-0.2443,-0.0262,0.2181,1295.1318,0.155702,35.658,-1799.8696319931,-1810.55799279,-1821.226273299,-1672.14833266
CC12CC1(O)C(=O)OC2,3.4185,68.51,-0.257,0.0021,0.2591,1017.7954,0.135245,31.664,-1706.9593944351,-1716.806265663,-1726.2885541621,-1591.052207045
CC12CCC1C2NC=O,3.2927,79.76,-0.2394,0.0293,0.2686,1145.6484,0.17104,33.548,-1927.3800883021,-1939.5223874521,-1950.784291475,-1792.4807135181
CCC1OCC1O,2.3085,60.46,-0.2436,0.0624,0.306,825.1635,0.147393,27.888,-1548.4518760531,-1558.6068542,-1568.091025226,-1437.54781792
C(c1c(nc(o1)N)O)O,2.8759,66.23,-0.197,0.0228,0.2198,1218.3078,0.112964,31.904,-1482.463657122,-1490.343287635,-1498.640211633,-1379.826402555
O=C1C=CC2(CN2)C1=O,5.9996,71.89,-0.2334,-0.0961,0.1373,1029.0029,0.101296,27.511,-1502.6587792691,-1510.495111661,-1518.199039654,-1406.371915782
Cc1c(cc[nH]1)OC=O,5.4712,73.9,-0.2117,0.0061,0.2178,1279.1185,0.123954,30.862,-1662.3328368821,-1671.099137612,-1679.989057615,-1554.122047377
OC1CCN2C3CC1C23,1.1002,77.74,-0.2302,0.0786,0.3088,1012.5234,0.173797,30.378,-1901.005885032,-1914.1616112171,-1925.42351524,-1764.472476812
CCOC(=N)CC(C)O,2.537,81.03,-0.2496,0.0374,0.2871,1893.7433,0.191996,38.995,-2011.4198586361,-2024.145113647,-2036.59300968,-1864.5181192091
CC(C)C1OCC=C1C,1.6341,87.88,-0.2244,0.0243,0.2487,1268.3658,0.204423,37.37,-2176.8971194811,-2191.0336422331,-2204.074534271,-2022.7125106001
C1C2CC3CC12CCO3,1.1791,81.16,-0.2359,0.0799,0.3159,950.8204,0.186565,29.726,-2027.2845411741,-2041.6513597291,-2053.506259757,-1883.8830469491
C1CC1N=COCCO,2.5215,84.22,-0.2342,0.0174,0.2516,2146.3134,0.169202,35.161,-1858.4187317291,-1869.955484694,-1881.217388717,-1724.948822447
N#CCN1C2C3CC2C13,4.6378,77.23,-0.2387,0.0252,0.2639,1218.6379,0.136653,28.101,-1681.159989409,-1691.710925735,-1701.193841743,-1565.163695741
C[NH2+]C(CO)C([O-])=O,3.9484,60.61,-0.2505,0.0109,0.2613,1018.2195,0.142138,30.947,-1564.6070952581,-1574.234338336,-1583.7178818531,-1451.524953386
CC12CCN1C(=O)CC2,3.898,78.86,-0.2366,0.0195,0.2561,1065.0656,0.17248,31.786,-1949.201086268,-1961.8842981761,-1973.146202199,-1813.335347624
c1c2c(n[nH]1)CCC=C2,1.6975,82.12,-0.2029,0.0001,0.2029,1046.5147,0.14064,27.495,-1769.013131936,-1779.864017564,-1789.346933572,-1652.2117442211
Cc1c(ocn1)CC#N,3.3615,71.75,-0.2521,-0.0128,0.2393,1208.9505,0.113098,29.064,-1597.568260501,-1605.70140465,-1613.998328648,-1495.7863007011
CN1C2CC(C2)C1C#N,4.652,79.59,-0.2287,0.0295,0.2582,1073.867,0.161367,30.535,-1855.091679011,-1867.1053388161,-1877.774246834,-1725.63719982
CC1C=CC=C(C)C=C1,0.2377,94.82,-0.2057,-0.0273,0.1784,1191.736,0.18352,34.335,-2107.8855621881,-2121.0350132831,-2132.889913311,-1966.194657497
CC1C2OC1C2OC=N,1.5114,75.89,-0.2532,0.0167,0.2699,1406.748,0.146352,31.333,-1701.6406281511,-1712.287573354,-1722.363485367,-1580.014323735
CC1=CCc2n1cnc2,3.9833,81.02,-0.2131,-0.0079,0.2052,1049.3005,0.138836,28.188,-1774.5006981411,-1785.0848924441,-1794.567808452,-1658.0143199441
COC12CC1C(O)C=C2,1.4015,76.89,-0.2321,0.0059,0.238,1210.6581,0.158358,33.244,-1843.744433764,-1855.1481548211,-1865.81643533,-1715.090656057
Cn1cc2c(n1)onn2,5.6345,69.06,-0.2556,-0.061,0.1946,1031.0627,0.090428,25.602,-1316.56408272,-1323.708272685,-1330.819204673,-1226.149448455
COC(C)CC1CC1,1.0187,79.13,-0.2476,0.0871,0.3347,1330.2008,0.198624,34.995,-2002.937191974,-2016.416085294,-2028.864608836,-1857.964415213
COC(C)CCC#CC,1.1389,92.78,-0.2348,0.0671,0.302,2265.1224,0.201941,40.66,-2149.496311487,-2162.4154667791,-2175.456358817,-1998.5571791541
C1OC2CC3NC3C12,3.0956,66.5,-0.2338,0.0678,0.3016,754.8225,0.145494,24.533,-1627.3178346821,-1638.640607078,-1648.124150595,-1512.393953895
N#CC1CCCN2CC12,3.5969,79.07,-0.2355,0.0331,0.2686,1148.5109,0.162221,30.406,-1863.681649712,-1875.6444812881,-1886.313389306,-1734.4687614861
CC1N2CC(C)C12CO,2.051,81.88,-0.2299,0.0741,0.304,1211.2601,0.193694,36.583,-2023.54082248,-2037.017205764,-2049.465101797,-1875.389712634
CC1OCOC11COC1,1.411,70.36,-0.2518,0.0683,0.3201,1079.6777,0.158931,31.126,-1795.9797037021,-1807.494493852,-1818.16340187,-1667.537396528
CC(C)C12CC(=O)C1O2,3.3669,76.09,-0.2422,-0.0256,0.2165,1254.5089,0.156681,33.926,-1852.7096548471,-1863.9025328801,-1874.570813389,-1724.5214888181
C1C2OC2C2=C1NN=C2,2.9232,69.91,-0.2299,0.0156,0.2455,962.5778,0.116716,24.971,-1562.5118427071,-1571.957108175,-1580.254032173,-1458.518541191
CC1(C)CC1C(O)C=O,2.3951,80.85,-0.259,-0.0345,0.2245,1442.5507,0.17937,37.492,-1988.5622158021,-2000.8362918421,-2012.6911918701,-1847.8351649351
CCC12C3CN(C13)C2C,1.7875,85.17,-0.2164,0.0842,0.3006,1164.7299,0.19441,34.136,-2060.240058836,-2074.3019080171,-2086.74980405,-1911.7312688601
CC1CC(CO1)C1CC1,1.3953,86.07,-0.2434,0.0865,0.3299,1542.9529,0.206691,34.848,-2163.706252792,-2178.3661180501,-2191.407010088,-2009.989138116
CC1CC(C)CC(C)C1,0.1698,96.55,-0.2864,0.0834,0.3698,1514.2491,0.253021,39.968,-2494.746743215,-2512.3948063311,-2527.807682389,-2313.6909439361
OC1=C(O)C(=N)OC=N1,2.9327,67.78,-0.2052,-0.0429,0.1623,1004.4692,0.090383,27.913,-1363.26957759,-1370.268185467,-1377.379117455,-1272.823567875
CC1C(CC=O)C1(C)O,2.6,79.9,-0.244,-0.0189,0.2251,1426.9395,0.178509,38.38,-1985.119073919,-1997.0699828241,-2008.924882852,-1845.1136584021
CC(CC#N)C1COC1,3.0337,79.09,-0.2568,0.0283,0.2852,1538.3733,0.170356,33.948,-1924.385615354,-1936.1601942301,-1947.422098253,-1790.359105589
CCCC1(C)CC(=O)N1,4.0632,83.45,-0.2435,0.0396,0.2831,1543.0799,0.192643,37.586,-2076.3720602081,-2089.5641819151,-2102.012077948,-1929.0254169001
C#CCN1CC2OCC12,2.0389,78.32,-0.2209,0.0382,0.2591,1324.7846,0.146587,31.187,-1738.614713449,-1749.4041031951,-1759.479387699,-1616.687204713
C1CC2=NCC(=O)N2C1,3.6555,74.09,-0.239,-0.0096,0.2294,1062.6367,0.139319,27.637,-1732.939522053,-1743.496733469,-1752.979021968,-1616.4669490541
O=C1NC2C(C3CC3)C12,3.7072,75.3,-0.2444,0.0052,0.2496,1142.3922,0.148546,30.076,-1784.07711299,-1795.161431966,-1805.237343979,-1662.203570028
OCC(O)C1(CN1)C#C,2.4927,74.22,-0.242,0.0397,0.2818,1246.3471,0.145761,35.761,-1703.5539030921,-1713.546356408,-1723.622268421,-1581.911910951
C1C(CO1)(CCO)C#N,2.3038,72.03,-0.2704,0.0163,0.2867,1328.1703,0.146731,33.133,-1737.7205131241,-1747.7876400111,-1757.863552024,-1616.5918233451
CC1=CC(=O)C(C)(O)C1,3.5703,79.48,-0.2363,-0.0475,0.1888,1184.1142,0.15754,34.799,-1894.421433095,-1905.513909688,-1916.182817706,-1766.114040356
CC1(CC1)C(C)(C)C=O,2.5314,85.16,-0.2415,-0.017,0.2245,1212.5359,0.202592,39.614,-2166.12341746,-2179.9505782751,-2192.991470313,-2012.406302784
CC(C)C(C)C1COC1,2.0195,88.34,-0.2407,0.0701,0.3108,1515.3824,0.227791,39.158,-2279.7922802471,-2295.4090967301,-2309.635353269,-2112.7838974421
CC(O)C12C3C4C3N1C24,1.9548,73.55,-0.2197,0.0604,0.2801,1042.2423,0.1468,30.765,-1721.9336417021,-1733.009175552,-1743.085087565,-1599.418157033
CC#CC1(COC1)CO,3.0098,80.6,-0.2491,0.0375,0.2866,1427.8138,0.157293,35.079,-1828.9264362381,-1839.4723524921,-1850.1412605101,-1702.426896928
OCC#CC1CCO1,2.7948,70.69,-0.2511,0.0169,0.2681,1438.5381,0.129481,29.224,-1546.2794398951,-1555.0488781701,-1563.939425682,-1441.6027810781
OC1CNC(=O)C(O)C1,4.5245,68.45,-0.2509,0.0119,0.2627,1215.5048,0.149139,32.44,-1724.6997013741,-1735.379904554,-1745.4558165671,-1602.026711946
C1CN(C=CC1=O)C=O,2.7538,77.86,-0.2463,-0.062,0.1842,1252.6843,0.125948,28.648,-1666.166916872,-1675.5745318001,-1684.464451803,-1556.787705609
CCC12CC(CO)(C1)O2,2.3051,79.43,-0.2391,0.0792,0.3183,1359.777,0.181013,35.403,-1950.6801249811,-1963.4919762341,-1975.3468762621,-1809.2414789081
NC(=O)C1COC1=N,1.3345,58.96,-0.256,0.0042,0.2602,888.401,0.108148,26.797,-1384.3281521211,-1392.158836932,-1399.863392434,-1290.234432589
C1C2CCC11OCCC21,1.354,80.65,-0.238,0.0819,0.3198,999.634,0.186859,29.181,-2031.4932440371,-2045.8424923401,-2057.697392368,-1888.3697362991
OC(C#C)C1=NOC=N1,1.9645,63.94,-0.2817,-0.037,0.2446,1121.8797,0.088302,28.387,-1356.1711957821,-1362.7142321251,-1369.8251641131,-1267.14147388
CN1C(=N)OC=C1C,3.5481,68.35,-0.1835,0.0369,0.2204,905.2485,0.130382,29.168,-1558.689057879,-1567.779153253,-1576.669700765,-1452.033235676
C(#N)c1c(c(n[nH]1)O)N,3.1917,70.15,-0.213,-0.0327,0.1803,1126.5021,0.090611,30.367,-1360.745108883,-1367.00325614,-1374.113560619,-1271.052737477
CC(O)C#C,1.3582,44.03,-0.2665,0.0336,0.3001,444.6452,0.088908,21.306,-1038.566928067,-1044.530773603,-1050.458223617,-970.567542791
C1CC1COC(=O)C=O,2.0534,70.1,-0.2641,-0.0832,0.1809,1446.2609,0.134039,31.732,-1694.906829072,-1704.279303496,-1713.762219504,-1580.756666882
CCC1(C)C2CN2C1=O,3.7261,78.23,-0.2398,-0.01,0.2299,1114.1478,0.169889,34.356,-1918.7066589041,-1930.7548317041,-1942.016735727,-1783.5311801601
C#CC#Cc1[nH]ccn1,3.6693,99.62,-0.2179,-0.0461,0.1718,1611.5405,0.090127,28.496,-1481.919606819,-1488.632698101,-1495.743630089,-1392.9413406551
CCc1c([nH]cn1)C=O,1.0273,79.73,-0.2422,-0.052,0.1902,1260.0717,0.13724,30.483,-1732.1840012171,-1741.9781616891,-1751.4604501881,-1617.011626866
Cn1c(ccn1)C2CC2,2.6899,82.42,-0.2252,0.0249,0.2502,1195.7427,0.161062,31.174,-1872.38645456,-1883.931365142,-1894.60027316,-1744.2867673
CNC(=O)CC1CN1,2.4755,69.39,-0.2409,0.0337,0.2746,1179.1117,0.154315,30.963,-1666.99648377,-1677.446391147,-1687.52230316,-1547.767891243
C1C(CN1C=O)O,5.0584,56.39,-0.2411,0.0243,0.2654,834.4061,0.113161,24.546,-1324.53344702,-1332.457630672,-1340.162813683,-1233.353251775
C1CN1C1CCC=CC1,1.0008,88.09,-0.2305,0.0315,0.262,1344.5915,0.19627,32.799,-2095.155287105,-2109.4988878271,-2121.946156351,-1946.450714321
COCC(=O)NCC=O,3.5365,71.08,-0.2513,-0.033,0.2183,1663.9993,0.144864,34.484,-1713.941687078,-1723.507434274,-1733.583346287,-1593.8138741541
CC(C)n1cc(nc1)O,3.3705,77.8,-0.1942,0.0338,0.228,1355.9876,0.159786,33.817,-1843.38298858,-1854.6003394641,-1865.268619973,-1715.170977209
c1cocc1C#N,3.9819,54.46,-0.2568,-0.0328,0.224,684.2208,0.068859,19.235,-1151.13388505,-1156.68106461,-1162.014263601,-1084.930430532
N#CC12CC3C(C=C1)N23,5.0351,73.17,-0.2413,-0.0246,0.2168,928.1541,0.114667,26.363,-1594.7632952711,-1603.996462697,-1612.293386695,-1491.182894677
c1nnc2n1nc([nH]2)O,5.8091,60.85,-0.2383,0.0115,0.2498,977.8832,0.080851,24.48,-1230.09334252,-1236.766273226,-1243.284209209,-1145.321896692
OCC(=O)C1COCO1,2.0971,64.58,-0.2635,-0.036,0.2275,1289.9433,0.134901,30.807,-1636.3740445701,-1645.954851982,-1655.43776799,-1521.8724773401
C#CC1CN2CC2CO1,0.5127,78.36,-0.2241,0.0284,0.2525,1166.7298,0.148281,30.834,-1755.534866125,-1766.579024525,-1776.654936538,-1633.020008965
OCC1CC(=O)C1C#C,2.6556,75.44,-0.2409,-0.0254,0.2155,1238.319,0.133028,33.867,-1713.9994179061,-1723.273373417,-1732.756289425,-1599.5562090131
CC(CCO)C(O)C#C,2.6244,81.07,-0.2629,0.0309,0.2938,1693.9584,0.17869,40.236,-1959.0799604551,-1970.6725617211,-1982.5274617491,-1819.247109913
NC(=O)CC12CC1CC2,3.5958,79.22,-0.2323,0.0372,0.2695,1326.6913,0.170947,34.204,-1932.8005110441,-1944.834251137,-1956.09615516,-1798.405653496
NC1=C(O)C(=N)OC=N1,1.8163,72.37,-0.191,-0.0322,0.1588,1023.0539,0.102664,29.492,-1429.891580611,-1437.569780735,-1445.273708728,-1332.817820838
COC1OC(=O)C=C1,3.9421,60.23,-0.2728,-0.0534,0.2194,944.5938,0.107045,25.668,-1433.6817349711,-1441.610311186,-1449.314239179,-1339.776268139
CN1C2C1C1(O)COC21,1.5371,72.08,-0.2213,0.0564,0.2778,1052.9457,0.14648,31.319,-1689.6200657471,-1700.676146818,-1710.752058831,-1566.465149407
CC(=O)CC1(CO1)C=O,3.9855,69.85,-0.254,-0.0308,0.2232,1210.7541,0.131385,33.463,-1690.0549294841,-1699.1130218991,-1708.595937907,-1575.9304951631
OC1CC(OC1=N)C#C,2.4022,71.85,-0.27,0.0127,0.2827,1153.5918,0.123821,31.447,-1612.2444409931,-1621.240410017,-1630.13033002,-1503.274365598
OC1COC2C3CC12N3,0.7479,71.36,-0.2383,0.0612,0.2995,972.2077,0.149222,29.169,-1681.9531607851,-1693.378844657,-1703.45475667,-1558.739258599
CCC12C3C4C1C2(C)N34,1.9879,82.15,-0.2053,0.073,0.2783,1126.7986,0.16955,32.868,-1909.0078798,-1921.4137327301,-1932.675636753,-1773.7872204081
[NH3+]CC1=N[N-]C=NC1=O,4.9232,70.03,-0.231,-0.0515,0.1795,1074.9774,0.115711,27.476,-1479.031182892,-1487.8075237661,-1496.1044477641,-1375.274452269
CC1CC1C1=CNC=C1,1.7742,85.54,-0.1986,0.0491,0.2476,1272.6107,0.172642,32.876,-1994.553671734,-2006.9770949161,-2018.238998939,-1859.7791712411
CC1C(CC#C)C1(C)O,1.7438,84.82,-0.243,0.0551,0.298,1409.5941,0.178611,39.609,-2009.7142891741,-2021.6727281871,-2033.527628215,-1869.4026492651
CC1=CCOC(=NC1)C,1.6761,82.73,-0.2272,0.0041,0.2313,1264.4718,0.170598,34.113,-1936.2718908321,-1948.294335763,-1959.556239786,-1801.310392657
OCC12OCC1C1OC21,2.8079,66.9,-0.2478,0.0451,0.2929,1002.5033,0.135585,29.342,-1632.8524640621,-1643.213265161,-1652.696181169,-1516.655367514
COCC1OCC(C)O1,1.098,75.38,-0.2453,0.0845,0.3298,1267.3463,0.18143,34.508,-1931.4413265501,-1944.019744455,-1955.874644483,-1790.605716626
CC12CC1OC2(C)C=O,3.4336,75.52,-0.2352,-0.0293,0.2059,1055.9731,0.155905,34.306,-1842.3375585861,-1853.4582730841,-1864.1271811021,-1713.954237258
C1CN2C3COCC23C1,2.9102,78.26,-0.2239,0.0817,0.3056,1069.3032,0.174274,29.245,-1920.1706374011,-1933.422999972,-1944.684903995,-1783.58765597
C#CC(CC#N)C1CN1,4.1822,78.71,-0.2543,0.0145,0.2688,1294.6844,0.134888,33.246,-1707.617023867,-1716.9392975711,-1726.422213579,-1593.0859637141
CC1=CCCCC1(C)O,1.2807,87.81,-0.2327,0.0255,0.2582,1194.2822,0.205413,37.843,-2182.1851378241,-2196.5776842481,-2209.618576286,-2027.2770110661
CCC(C)(CC#C)C#C,0.1906,90.16,-0.2567,0.0381,0.2947,1311.4677,0.178106,40.595,-2053.6217214131,-2065.4552861351,-2077.309558654,-1913.5027267671
CCC1(O)C2C3CC2C13,1.3892,82.55,-0.2517,0.0701,0.3218,1178.958,0.181978,33.494,-1992.3435850361,-2005.725214461,-2017.580114489,-1850.254839639
CCn1cc(nc1)C,3.6815,74.97,-0.2109,0.0377,0.2486,1116.3899,0.154797,29.76,-1746.922932609,-1757.7167149181,-1767.792626931,-1627.319717209
CC1(C)C2N=COC12C,1.8192,78.56,-0.2321,0.0186,0.2506,1044.4831,0.169849,34.377,-1932.3637647801,-1944.4495881201,-1955.711492143,-1796.9391649631
CCCN1N=COC1=N,1.396,75.24,-0.2108,0.0045,0.2153,1362.545,0.148017,31.785,-1711.871534887,-1722.277516634,-1732.352801138,-1590.54078721
CCC12CC3C=CC1N23,1.6553,82.65,-0.2081,0.0054,0.2135,1119.0071,0.172594,30.903,-1957.0951494881,-1970.0337575591,-1981.295661582,-1821.2902792171
OC1CCN2N=CC=C12,1.3632,74.44,-0.2413,0.014,0.2553,1031.9446,0.139679,28.119,-1706.269134535,-1716.762967542,-1726.24588355,-1589.869980089
CC1CC(C)C1C(C)=O,2.4048,86.13,-0.2359,-0.0143,0.2216,1261.3331,0.204005,38.027,-2177.426109568,-2191.4289729031,-2204.469864941,-2023.796846152
c1(=O)c(noc(n1)N)F,5.5355,56.88,-0.2651,-0.0665,0.1986,1021.7352,0.064596,26.996,-1148.6119263791,-1153.544774628,-1159.469087097,-1072.363935298
C1CC23OC4C2OC34C1,0.9702,70.76,-0.2305,0.0521,0.2826,869.5024,0.136299,27.226,-1660.6975484281,-1671.697781198,-1681.180697206,-1543.794504255
COCC1CC1(C)C#N,4.6836,82.05,-0.266,0.0348,0.3007,1629.5733,0.169039,36.02,-1922.1968639621,-1933.571719605,-1944.833623628,-1788.367392023
C1CN1CCOC=O,5.2009,66.6,-0.2509,0.0181,0.269,1171.3142,0.141283,28.9,-1589.8655875261,-1599.78399478,-1609.267538297,-1477.090297555
NC1=NNN=C(N)C1=N,1.4444,77.53,-0.1827,-0.0313,0.1515,1046.0456,0.115998,31.056,-1415.413692963,-1423.792193131,-1432.08848962,-1311.328775133
C[NH2+]CC1=C([O-])OC=N1,0.4557,74.94,-0.2343,-0.0791,0.1552,1744.2469,0.13357,34.024,-1655.121503454,-1663.816268158,-1673.299184166,-1541.9289199981
OC(C#N)C1=CN=CN1,4.7793,67.83,-0.2464,-0.0154,0.2309,1166.7454,0.102734,28.418,-1475.906815581,-1483.384212825,-1491.088140818,-1380.121331785
c1coc2n1ncn2,3.3974,56.08,-0.2505,-0.0131,0.2374,673.6706,0.076166,19.268,-1186.711135314,-1193.350180534,-1199.275748021,-1110.681517365
Cc1nc(c(=O)[nH]n1)F,2.9629,64.72,-0.2555,-0.0765,0.1791,1088.5487,0.089396,27.308,-1347.419327759,-1354.290551309,-1361.401483297,-1257.387473984
O=CCN1C2CC1C2=O,3.6617,71.09,-0.2596,-0.0338,0.2258,1224.5257,0.122237,29.4,-1587.11458807,-1596.2385689301,-1605.127861424,-1478.589416556
CC1C2CC(C2)C11CC1,0.2023,88.88,-0.2571,0.0917,0.3488,1080.7962,0.207979,33.284,-2203.7551321901,-2219.2119338781,-2232.252825916,-2047.997358246
CCCOC(CN)C#N,3.3347,80.65,-0.2508,0.019,0.2698,1748.2941,0.181212,37.896,-1940.5119691451,-1952.307883327,-1964.162783355,-1800.6025625051
[NH3+]CCC1=C([O-])ON=C1,7.2391,70.83,-0.2079,0.0237,0.2316,1198.8076,0.138019,29.757,-1639.6301887711,-1649.8203074221,-1659.3025959211,-1523.4035993001
O=COCC(C=O)C#C,5.0708,70.49,-0.2652,-0.0444,0.2208,1492.719,0.108171,32.576,-1550.9117113331,-1558.1211622341,-1566.418086232,-1450.8635589
Cc1c(cno1)N(C)C,3.1736,78.7,-0.2257,-0.0049,0.2208,1217.8784,0.158087,33.657,-1805.217263691,-1816.1923961011,-1826.86067661,-1677.453921255
O=CC1CC2C1CC2=O,3.5661,72.56,-0.243,-0.0353,0.2077,1114.0015,0.13471,29.719,-1735.1414511341,-1745.208578021,-1754.69086652,-1620.0343377191
CCc1nc(cn1C)C,3.3517,87.23,-0.2027,0.0376,0.2403,1365.6715,0.182478,35.729,-2026.699702786,-2039.0597475591,-2050.914647587,-1886.014695022
CC1C2CCC12OC=O,4.001,76.86,-0.2617,0.0054,0.2671,1286.9212,0.158022,32.697,-1857.6801536361,-1868.9985334691,-1879.6674414871,-1729.4794374271
N#CC12CCC=C1CN2,3.36,79.14,-0.2469,-0.0134,0.2335,1008.3734,0.138118,29.214,-1727.541689635,-1737.93637622,-1747.419292228,-1611.333925434
CCC12CC(O1)C2C#N,4.8626,76.93,-0.2598,0.018,0.2777,1170.7497,0.146732,31.824,-1772.266766101,-1782.924378957,-1793.00029097,-1650.3599651621
CC1(C)C2CCC12C#C,0.8255,91.0,-0.2253,0.0398,0.2651,1158.8861,0.180752,36.76,-2058.3926723401,-2071.1882083591,-2083.043108387,-1916.8649199891
CC(O)(CCO)C1CN1,4.3052,78.2,-0.2298,0.05,0.2799,1344.358,0.193286,38.163,-1982.4879286821,-1995.7227210011,-2008.169989525,-1834.530719117
OC1CCCCCC1O,2.6014,80.83,-0.2491,0.0619,0.311,1266.9035,0.207744,36.252,-2120.9954802161,-2135.6804458341,-2148.720710363,-1965.7478710891
O=CC1C2CN1CC2=O,1.7487,68.87,-0.2318,-0.045,0.1868,1074.8471,0.124618,27.801,-1610.8469784501,-1620.4503761861,-1629.340296189,-1501.382425963
OC1CN(CC2CN2)C1,2.2926,80.22,-0.2248,0.0764,0.3011,1582.7178,0.18303,33.759,-1897.477401925,-1910.4342077571,-1922.289107785,-1756.157355053
CC1OC(C)(C)C11CN1,1.6685,81.98,-0.2393,0.0703,0.3095,1155.356,0.191875,37.436,-2034.0334004691,-2047.394949606,-2059.842845639,-1885.892330767
Cc1c(nn(c1C)C)C,2.234,87.92,-0.2144,0.0368,0.2512,1287.932,0.181189,36.852,-2020.505561447,-2032.5248688331,-2044.379768861,-1880.121758003
C1C2N=C3OC4C2C1C34,3.7367,71.16,-0.2089,-0.0532,0.1556,782.8235,0.125695,25.106,-1587.498623578,-1598.123605966,-1607.013525969,-1476.563817504
O=C1COC2CC2C=C1,3.9033,76.72,-0.2339,-0.0553,0.1786,1046.4308,0.137496,28.892,-1734.5961458131,-1745.106921563,-1754.589837571,-1618.501960741
COC1CCNCC1=O,3.4337,76.13,-0.2218,-0.0174,0.2044,1248.3438,0.171585,33.158,-1878.106826604,-1890.286148785,-1901.548052808,-1742.7757256281
CC#Cc1c(nco1)N,2.0231,84.76,-0.1914,-0.0111,0.1803,1423.2695,0.112929,30.936,-1573.9105436921,-1581.723658251,-1590.020582249,-1472.8784571471
CC1OC2(C)CC12CO,1.4372,79.11,-0.23,0.0691,0.2991,1231.0911,0.180289,36.633,-1965.8269372231,-1978.3513893541,-1990.206289382,-1824.522578076
NC1(C#N)C2C3CC3C12,3.1321,77.05,-0.2263,0.023,0.2492,1089.0584,0.13662,30.974,-1692.206657845,-1702.402424077,-1711.885340085,-1576.022738986
CC(CCC#N)C(C)=O,5.691,80.34,-0.2535,-0.0229,0.2306,1738.3037,0.168137,37.012,-1954.441413927,-1965.4824347821,-1976.743711296,-1821.5356352361
OC(C#N)C1=CC=CN1,4.3669,72.48,-0.2241,-0.005,0.2191,1191.6399,0.114019,29.819,-1588.798822226,-1597.0311127971,-1605.328036795,-1486.762721281
ON=C1CC2(NC12)C#N,2.6654,73.8,-0.2566,-0.0266,0.23,1256.4287,0.100604,29.293,-1399.860882398,-1407.374675164,-1415.078603157,-1303.575273929
NC(C(O)C#N)C1CO1,4.1388,67.81,-0.2603,0.0138,0.2741,1102.172,0.135923,32.967,-1619.800904371,-1629.272525217,-1638.755441225,-1504.326070682
CC1[NH2+]C2C1C2C([O-])=O,6.6135,72.17,-0.241,0.0238,0.2648,1179.5744,0.148572,30.594,-1747.3232833511,-1758.3461064451,-1768.4220184581,-1624.6377437431
C1CC1(CCC=O)O,1.8995,69.55,-0.2502,-0.022,0.2282,1316.1506,0.15117,31.977,-1707.0779936361,-1717.4802103291,-1727.556122342,-1588.2422217431
CC(C)Oc1cn[nH]n1,1.5133,74.28,-0.2288,0.0024,0.2311,1354.9922,0.148248,32.083,-1707.531055134,-1718.008572907,-1728.08448492,-1585.373878104
OC1CNC1CC#N,3.556,65.31,-0.2497,0.0345,0.2842,1067.6189,0.131246,28.621,-1530.077157515,-1539.3172275401,-1548.207775052,-1423.3943524251
c1coc(=O)cc1N,6.3082,65.0,-0.2183,-0.0335,0.1849,872.5345,0.097039,25.735,-1391.483009739,-1398.8574955071,-1405.969055004,-1303.426554296
CC1C(C#C)C(=O)N1C,3.8143,80.61,-0.2416,0.0275,0.2692,1207.4062,0.145322,34.745,-1797.5371810401,-1807.4329979701,-1817.508909983,-1676.4461418011
O=CCCC#CC1CO1,2.3037,81.38,-0.251,-0.0309,0.22,2352.3916,0.132819,32.72,-1706.4762125051,-1715.4062930841,-1724.889209092,-1594.4357355731
C1C2CCC=CCC1O2,1.5887,83.65,-0.2203,0.011,0.2314,1012.196,0.185458,30.86,-2018.151147679,-2032.2249195311,-2044.079819559,-1875.0684280261
COC1CCC(C1)C#C,1.7091,85.69,-0.2491,0.0608,0.3098,1466.1662,0.181865,35.39,-2021.666453097,-2034.3320947531,-2046.186994781,-1881.00842822
OCCC(CC#N)C#C,3.9266,78.24,-0.2728,0.0268,0.2996,1643.3646,0.145088,36.115,-1785.2756551801,-1794.774886422,-1804.850798435,-1665.098269045
N=C1CNC(=O)CCO1,1.7057,70.84,-0.2512,0.0028,0.254,1151.4841,0.138212,30.178,-1662.910772671,-1672.946524108,-1682.429440116,-1546.97283734
OC1C2C3C2C2C3C12O,1.855,69.13,-0.2196,0.0669,0.2865,890.8725,0.136799,29.267,-1699.9149784011,-1710.6573049721,-1720.14022098,-1583.121120794
c1cc(ncc1N)N,2.662,73.8,-0.1825,-0.0086,0.1739,954.2156,0.122029,27.832,-1518.064125219,-1526.946515114,-1535.243439112,-1416.651140711
[O-]C(=O)C1[NH2+]C2CC12,5.2278,60.03,-0.249,0.0155,0.2645,844.5985,0.120352,25.48,-1465.4562806951,-1474.597204298,-1482.894755805,-1364.362070759
c1nnc2n1nc(o2)N,6.5213,61.74,-0.2499,-0.0021,0.2478,972.6039,0.080636,24.463,-1223.571641483,-1230.237042081,-1236.754978064,-1138.806470745
c1c(ncn1C2CC2)N,3.1831,79.33,-0.1816,0.0346,0.2162,1323.8106,0.150019,31.249,-1764.301794364,-1775.161465118,-1785.237377131,-1641.843413014
CC1(CCO1)C#CC#N,5.3023,84.04,-0.2738,-0.0502,0.2237,1519.9433,0.123157,31.723,-1657.5116852351,-1666.1248737691,-1675.014166263,-1549.640378099
C1C2OC3C=CC2OC13,0.1885,70.16,-0.2267,0.0018,0.2285,789.3823,0.140009,24.988,-1727.1325537671,-1738.7527654291,-1748.235681437,-1609.4959515731
c1c([nH]nc1C=O)CO,6.7659,72.01,-0.2444,-0.044,0.2003,1416.1464,0.113079,29.469,-1525.2447107061,-1533.275570888,-1541.572494886,-1423.4539657801
CC1CC1C(N)C#N,2.5569,71.89,-0.2669,0.025,0.2919,1009.6481,0.15409,31.968,-1711.4900094151,-1721.983842422,-1732.060381944,-1591.9664876581
C#CCCc1ncon1,1.1946,72.53,-0.2675,-0.0293,0.2382,1534.3506,0.112312,29.064,-1545.968195431,-1554.1578153901,-1562.4547393881,-1444.2107084821
CC1CC2=CCCC12,0.4709,81.13,-0.2201,0.026,0.2462,920.3633,0.178828,29.273,-1934.214288821,-1947.3951153661,-1958.657646898,-1800.571814564
CC1C2CC3(CO3)CN12,1.3205,77.97,-0.2206,0.0736,0.2942,1061.0683,0.171719,31.764,-1902.1711692451,-1914.9089744361,-1926.17025095,-1766.1642410761
CC1(OC1C=O)C1CC1,3.5509,76.87,-0.2554,-0.0403,0.215,1261.8217,0.156612,33.801,-1845.6828090651,-1856.7972484731,-1867.466156491,-1717.699838479
OC1=NNC=C1OC=N,3.7127,66.83,-0.2251,0.0108,0.2359,1195.3248,0.101713,29.271,-1404.604850438,-1411.9366655941,-1419.639966078,-1308.636761523
NC1=C(O)NC=NC1=N,3.9143,72.47,-0.2013,-0.013,0.1882,1046.6416,0.115809,29.809,-1492.712761619,-1501.071181499,-1509.368105497,-1389.357009247
Cc1c[nH]c(c1O)C,1.4874,72.54,-0.1761,0.0535,0.2296,976.9494,0.141062,32.117,-1678.477388434,-1687.833547624,-1697.317091141,-1566.113116858
COCC#CC#CCO,1.4185,96.05,-0.238,-0.0176,0.2204,2869.6276,0.132556,35.39,-1687.5216756511,-1695.8644078061,-1705.347323814,-1575.3688746081
OC1C2CC=CN2C1=O,2.1453,70.16,-0.2227,-0.0102,0.2125,978.2541,0.125474,28.553,-1631.5830133551,-1641.0439665481,-1649.933259042,-1522.106538197
CC1(CO1)C1COC=N1,2.1597,71.6,-0.2502,0.0197,0.2699,1115.2785,0.148015,30.517,-1745.8197717871,-1756.670657415,-1766.746569428,-1623.537092957
CCC1[NH2+]C1CC([O-])=O,6.0166,76.33,-0.25,0.0261,0.2761,1567.1099,0.170985,34.219,-1889.0493285461,-1900.9261913891,-1912.187467903,-1754.7203594431
C1COCC=C1C=O,2.615,69.78,-0.2523,-0.0561,0.1962,1001.9105,0.131292,26.496,-1599.9747575161,-1609.709932142,-1618.599852145,-1492.767354902
NC1C2NC2COC1=N,3.7527,72.77,-0.2392,0.0322,0.2714,1030.3971,0.150777,30.624,-1690.435827447,-1701.4479828881,-1711.523894901,-1567.373782439
C1C=C(C(=O)O1)CC#N,2.3667,67.96,-0.287,-0.0565,0.2305,1237.4475,0.101472,27.667,-1540.7862261091,-1548.339551942,-1556.043479935,-1445.33520461
CNC(C#N)C(=O)CO,3.9863,70.26,-0.2699,-0.0497,0.2202,1411.3507,0.133555,34.734,-1640.850066267,-1649.618877033,-1659.101793041,-1526.713709275
CC(C)(C#C)OCC#N,4.9082,79.38,-0.2736,0.0049,0.2785,1451.5801,0.14304,37.124,-1777.7687650131,-1787.215913008,-1797.291825021,-1657.949059008
C1C2OC3CC4C(C12)C34,1.374,76.63,-0.2231,0.0738,0.2969,902.2704,0.162693,27.856,-1879.99813873,-1892.854543122,-1903.52345114,-1749.789393721
O=CN1C=CC2CC1C2,3.8477,80.16,-0.2129,-0.0078,0.2051,1077.3189,0.150782,28.341,-1814.141696689,-1825.7512406981,-1835.827152711,-1690.949757318
CC(C#C)C(=O)C#C,2.4321,70.12,-0.2588,-0.0639,0.1949,988.8969,0.102875,31.358,-1476.763992875,-1483.6251762811,-1491.329104274,-1384.630611459
CCCCC(C)CC,0.0608,89.83,-0.2945,0.0855,0.3799,1899.8713,0.24487,39.816,-2330.54332564,-2346.657129251,-2361.477636813,-2160.283191197
C1OC1C1CC2CC1C2,1.7915,82.18,-0.2601,0.0896,0.3498,1234.4692,0.18515,30.207,-2017.5236386791,-2031.4788113301,-2043.333711358,-1875.2002049161
CN(C)C(C=O)C(N)=O,1.1242,73.36,-0.2136,-0.0451,0.1685,1218.1722,0.156902,36.399,-1779.2942393921,-1789.86274597,-1800.531653988,-1651.090385638
CC12CC(C=C1)C(=O)C2,2.894,79.46,-0.223,-0.0179,0.2051,1015.5163,0.160516,30.737,-1935.5113499241,-1947.7120074111,-1958.380915429,-1805.9840796891
COC12C3CC1C(=O)C23,2.5809,72.6,-0.235,0.0054,0.2404,1030.5241,0.135369,29.744,-1705.7589697181,-1715.9415582611,-1725.42384676,-1590.1191011621
CC12CC1C(=O)CC2,3.3291,72.06,-0.2323,-0.0062,0.2261,914.5564,0.154584,28.837,-1783.4163460131,-1794.799986782,-1804.876526304,-1662.917047761
CC12C3CC1C(O)C2O3,0.7131,74.58,-0.2324,0.0647,0.2971,985.5365,0.159394,31.156,-1830.9049721151,-1842.9035717041,-1853.5718522131,-1701.3369137951
OC1C2OCC1(O)C2=O,0.4933,60.47,-0.2327,-0.0445,0.1881,928.8995,0.111735,29.868,-1489.1874160571,-1497.6085868371,-1505.905510835,-1386.0199163851
CC1CC2CCC1C2C,0.1508,90.72,-0.2793,0.0761,0.3554,1144.9293,0.232646,35.052,-2361.747465683,-2378.6444005261,-2392.871284574,-2192.9393870661
C1C2CN=C3NC=NC123,1.0702,74.61,-0.2186,-0.01,0.2087,907.0245,0.128272,26.256,-1632.494156423,-1642.716905542,-1651.606825545,-1521.700539874
CCCCCC#CC=O,4.238,92.76,-0.2619,-0.0565,0.2054,2881.5372,0.179434,37.509,-2033.4592297341,-2045.0606161261,-2056.915516154,-1895.4831783231
CCC(C)(C=O)C(C)C,2.3624,88.56,-0.2439,-0.0215,0.2225,1353.8859,0.225002,42.726,-2302.3932719001,-2317.2583326011,-2331.485216649,-2136.075148995
CNC1=CC=COC1=N,2.4975,84.92,-0.1848,-0.0302,0.1546,1156.547,0.137638,30.924,-1704.246045519,-1714.2196735651,-1723.702589573,-1588.4053740831
c1c(=O)nc(oc1F)F,3.6334,51.65,-0.2758,-0.0528,0.2231,1024.572,0.053016,23.812,-1140.5352580401,-1145.2980513501,-1150.6299953231,-1070.368456678
C1CC=CCC2(C1)CC2,0.248,90.52,-0.2343,0.0234,0.2577,1210.0593,0.208191,34.035,-2217.688969535,-2232.8439393941,-2245.884831432,-2062.5718822801
Cc1n[nH]c(=O)n1C,3.2014,62.95,-0.2155,0.0239,0.2394,878.6745,0.119787,27.998,-1463.065471405,-1471.436441465,-1479.733992972,-1362.247365429
CC1NC2(CC12)C#N,4.0089,70.99,-0.2362,0.0081,0.2443,975.81,0.131223,28.062,-1571.657786382,-1581.229181159,-1590.119728671,-1464.307311716
OCCC12NC3C1OC23,2.653,71.65,-0.237,0.0537,0.2907,1287.6239,0.14677,30.777,-1669.438121289,-1680.297792043,-1690.373704056,-1547.298514511
NC1=C(O)OC(=N)C=N1,3.316,74.9,-0.1857,-0.0583,0.1274,1088.758,0.10099,30.375,-1413.4520998291,-1420.79960271,-1428.503530703,-1316.858384441
CC1CC2CC(C)(C2)C1,0.1191,92.13,-0.2707,0.0782,0.3489,1241.9081,0.231099,36.097,-2351.450670502,-2368.1907280951,-2382.417612143,-2182.754915996
CNC(C)(CC#N)C=O,5.3185,76.24,-0.2489,-0.039,0.2099,1276.3738,0.156216,36.831,-1821.053080815,-1831.3354432891,-1842.004351307,-1693.867674168
O=C1NCC1OC1CC1,2.7733,73.74,-0.2333,0.0243,0.2576,1348.3772,0.14722,31.545,-1742.777608155,-1753.343604697,-1763.41951671,-1621.177659117
N#CC12OC1C1CC21,4.3104,62.63,-0.2587,-0.0135,0.2451,812.5481,0.095412,24.125,-1354.780008329,-1362.4475408,-1369.559100297,-1266.731710503
CC12CC3NC3C1CO2,3.005,77.31,-0.233,0.0698,0.3028,997.1396,0.172787,30.799,-1909.046157849,-1922.0744997071,-1933.33640373,-1772.665234316
CC(C)(C#N)OCC#N,6.0308,74.04,-0.3025,-0.0115,0.291,1425.6057,0.132775,35.101,-1695.0109955661,-1703.786708931,-1713.269624939,-1581.423708949
CCC12NC1C1OCC21,3.2544,78.25,-0.2237,0.0635,0.2873,1154.0499,0.171501,31.544,-1877.8570780221,-1890.5773129611,-1901.839216984,-1742.091740818
NC(=O)CC1CC2OC12,1.871,71.46,-0.2461,0.0328,0.2789,1338.7366,0.14661,32.478,-1746.818766115,-1757.123091404,-1767.199003417,-1626.2127913331
Cn1cccc1C#C,1.9073,79.03,-0.1984,0.001,0.1994,909.7457,0.119083,28.288,-1582.228175487,-1590.7422175991,-1599.039769106,-1482.277286949
OCC1OC2CCC1C2,2.7903,76.92,-0.2413,0.0782,0.3195,1119.156,0.185959,31.175,-1993.9556556571,-2007.80289676,-2019.657796788,-1851.2312436431
CNC(=O)OC1CC1,2.3575,66.6,-0.2481,0.0643,0.3124,1232.361,0.141126,30.592,-1615.826262365,-1625.333651224,-1634.817194741,-1503.782020379
C#CC12NC1C1OCC21,2.4382,76.42,-0.2271,0.0162,0.2433,1056.0728,0.1243,28.922,-1600.9706142991,-1610.651823151,-1619.541743154,-1491.2280753251
CC1CC=C2CCC2O1,1.1117,84.73,-0.2327,0.0167,0.2495,1098.5899,0.183731,32.567,-2034.2329483311,-2047.7639248981,-2059.618824926,-1892.0023859001
CC(C)N1N=NNC1=N,0.9086,75.23,-0.2129,-0.0135,0.1994,1150.9266,0.147625,33.153,-1643.805633657,-1654.068543352,-1664.144455365,-1521.726895252
CC12OC3C4NC4C1C23,2.7153,74.33,-0.2156,0.0639,0.2796,934.7875,0.14895,28.574,-1752.652089779,-1764.363917755,-1774.439829768,-1629.0936851521
CC1=C(C(=O)OCC1)C,4.8925,79.99,-0.2537,-0.0328,0.2208,1181.7978,0.158982,33.198,-1901.2819889921,-1912.464826881,-1923.133734899,-1773.135866066
N=C1NCC2NC2C1=O,6.2268,72.17,-0.2307,-0.046,0.1847,1002.6482,0.126597,29.058,-1573.453089631,-1582.888942464,-1591.778862467,-1463.651564811
CCOc1conc1N,4.0601,71.75,-0.2174,0.0125,0.2299,1380.1866,0.13575,32.327,-1628.3626371671,-1637.904539021,-1647.387455029,-1512.9882049181
c1cnn2c1CC=CC2,2.7028,79.48,-0.228,0.0134,0.2414,1027.5307,0.140351,26.757,-1766.173026202,-1777.0101066321,-1786.49302264,-1649.6489974651
CC12C3C4N1C2C34C#C,1.5487,81.28,-0.2116,0.024,0.2357,1097.9295,0.12239,30.241,-1633.559666705,-1642.964771597,-1651.8546916,-1524.2689342111
CCNC(=O)NC1CC1,3.3349,80.98,-0.2378,0.0606,0.2984,1693.6075,0.182375,36.609,-1956.18400642,-1968.465612568,-1980.320512596,-1815.688506374
OCC12NC1C(O)C2=O,4.665,65.63,-0.2271,-0.0255,0.2016,1154.2953,0.123226,31.626,-1544.8832323701,-1553.6526706451,-1562.542590648,-1435.967122749
Cc1cn(cc1NC)C,1.2785,89.34,-0.1672,0.0567,0.2239,1390.7291,0.182429,36.697,-2009.213536992,-2021.510830865,-2033.365730893,-1868.2825457
OC(C1CC1)C(=O)C#C,3.1935,75.76,-0.2678,-0.0717,0.1962,1244.0643,0.133037,33.92,-1711.057655714,-1720.3234536081,-1729.806369616,-1596.7273984411
CC(C)c1cnn(n1)C,0.3795,82.72,-0.2447,0.0041,0.2488,1400.6014,0.171235,33.957,-1892.191266109,-1903.882386288,-1915.144290311,-1759.136767785
C1C=CC2(C1=O)COC2,3.4125,73.72,-0.2475,-0.0311,0.2163,1050.2349,0.136185,28.934,-1739.144331045,-1749.3721002361,-1758.855016244,-1623.7749188681
CC12OC1COC21CC1,2.3081,75.17,-0.2331,0.0821,0.3151,1017.1151,0.158547,31.799,-1845.3175988271,-1857.15053604,-1867.819444058,-1716.021879413
OC1CC2COCC=C12,2.0685,78.89,-0.2337,0.0174,0.2511,1165.1488,0.160619,30.994,-1849.083907845,-1861.017246498,-1871.685527007,-1719.818308863
C1C2CCC3CC2C13,0.0341,76.7,-0.2594,0.0879,0.3473,754.8353,0.181809,25.812,-1930.966302237,-1945.0814896831,-1956.344021215,-1796.1459935871
OC1COC2(CC2)C1=O,1.4061,69.76,-0.2489,-0.0362,0.2127,1083.8031,0.135239,30.948,-1686.6368879611,-1696.649421565,-1706.132337573,-1570.7767637461
c1coc2c1C(=O)OC2,4.3669,64.82,-0.2513,-0.0265,0.2248,979.9381,0.091763,24.152,-1471.0222855251,-1478.623302042,-1485.73423403,-1380.7218578981
Cc1c(con1)NC,4.0076,67.51,-0.2069,0.0056,0.2126,987.2506,0.130684,28.779,-1533.271178325,-1542.49869817,-1551.389245682,-1426.21500538
C1OCC23OC2CC=C13,1.747,73.41,-0.2443,-0.0024,0.2419,982.7667,0.137522,27.462,-1724.253542475,-1735.042304712,-1744.524593211,-1607.6887256531
CC(=O)C1CCOC1,1.9492,67.72,-0.2469,-0.0157,0.2312,1031.2574,0.153797,29.208,-1727.798340816,-1738.578945436,-1748.654857449,-1609.038497512
C#CC1CC2(C1)CC2,0.7388,79.37,-0.2521,0.0514,0.3035,1129.3792,0.15304,30.408,-1778.078754459,-1789.1542883091,-1799.230827831,-1658.410278123
CCC1=C(CCC1=O)N,5.4734,85.5,-0.2112,-0.0067,0.2045,1255.2823,0.171258,35.325,-1966.05472299,-1977.812986632,-1989.074890655,-1831.769052008
CCC(C=O)C(=O)C#C,2.8249,77.91,-0.2542,-0.0756,0.1786,1360.6843,0.131426,35.047,-1728.6504980381,-1737.300082094,-1746.782998102,-1615.8488526891
CC1(CC1)C12CC1CC2,0.2644,89.34,-0.2368,0.0882,0.325,1206.2316,0.206126,35.241,-2192.400984344,-2207.3181282921,-2220.35902033,-2037.615221841
CC(C)c1cn(cn1)C,3.5344,86.23,-0.2131,0.0357,0.2489,1426.3496,0.182971,35.152,-2022.369263177,-2034.979684041,-2046.834584069,-1881.358578242
c1c(nc(nn1)F)N,5.9256,56.02,-0.2426,-0.058,0.1846,807.3695,0.073035,23.405,-1126.83046148,-1132.589739082,-1138.515306569,-1051.565777002
c1c(c(=O)c(no1)F)N,4.4031,62.75,-0.2326,-0.0731,0.1595,1007.0411,0.076995,27.423,-1247.8487096751,-1253.954372245,-1260.472308228,-1164.25509824
CC(=O)C(C)(C)OC=N,2.2839,77.78,-0.2519,-0.0221,0.2298,1315.1716,0.166426,38.264,-1890.0790708151,-1901.089343729,-1912.350620243,-1756.5338604531
CC1C=CC2CC1(O)C2,1.2173,82.61,-0.2347,0.0179,0.2526,1033.978,0.183704,33.496,-2040.0060311311,-2053.6016411251,-2065.456541153,-1897.3148770941
N=C1OCC(C=O)=C1,0.3271,67.47,-0.2641,-0.0948,0.1693,993.7998,0.096101,24.445,-1370.416277591,-1377.694126973,-1384.80568647,-1282.817276209
COCc1c(c[nH]n1)N,1.3867,76.08,-0.1902,0.0299,0.2201,1327.1415,0.149068,33.035,-1703.88146279,-1714.203358331,-1724.279270344,-1581.7236582511
O=CCC12CC1C(=O)N2,1.2671,70.6,-0.256,-0.0373,0.2187,1338.7032,0.123003,30.04,-1624.4413334261,-1633.4686779,-1642.358597903,-1516.0680190901
CC12CC1C1OC(=O)C21,4.3908,71.28,-0.2524,0.0059,0.2583,1019.326,0.136186,29.098,-1728.8713812061,-1739.3369763081,-1748.8198923161,-1612.6303590281
CC1(C=O)C2C3CC2C13,2.5168,80.0,-0.2414,-0.022,0.2193,1057.6106,0.158217,30.925,-1871.151516848,-1883.050970015,-1893.719250524,-1742.20343742
CN1C2CC2(C)OC1=O,4.6969,72.67,-0.2365,0.0548,0.2913,1097.5215,0.147303,31.861,-1775.7017503671,-1786.3449305161,-1796.420842529,-1653.2941972461
CC1C2CC1(CO2)C#N,3.0478,76.05,-0.2584,0.0187,0.2771,1053.8291,0.148951,30.478,-1797.6300523721,-1808.7106062941,-1818.786518307,-1674.9426302371
CC12C3C1C1=CC2CC31,2.9968,82.41,-0.1884,0.0035,0.1919,871.386,0.16006,29.322,-1892.588479306,-1905.1097938921,-1915.77870191,-1762.846600993
CC12CC3C4C(C14)C23,0.1229,74.03,-0.2347,0.0942,0.3289,741.366,0.155268,26.06,-1771.924146187,-1784.0865256251,-1794.162437638,-1650.6473642841
c1c(c([nH]c1O)N)C=O,4.8194,73.97,-0.1855,-0.0163,0.1692,1232.339,0.112899,31.968,-1541.8962895301,-1549.81545311,-1558.112377108,-1439.228914531
CC1(CC1C(N)=O)C=O,3.46,75.16,-0.2537,-0.0285,0.2252,1286.0442,0.145602,35.054,-1777.20588944,-1787.131826802,-1797.207738815,-1655.8406287681
NC1COCC=C1C#N,2.9042,77.18,-0.2549,-0.0469,0.208,1175.3398,0.13793,30.96,-1697.3729394421,-1707.304524385,-1716.786812884,-1581.512815227
COc1cc(n[nH]1)O,2.3729,59.87,-0.2079,0.0473,0.2552,1002.8103,0.108029,27.443,-1370.110680708,-1377.793273395,-1385.497828897,-1275.8757716511
CC1CC(CO)(O1)C=O,2.9172,71.95,-0.2411,-0.0308,0.2103,1252.7274,0.156138,35.041,-1803.7746205001,-1814.4811790581,-1825.1500870761,-1676.257261592
C1C=Cc2c(nno2)N1,4.8226,72.54,-0.2006,-0.0566,0.1439,965.857,0.103552,25.453,-1439.514431126,-1447.867830934,-1455.571758927,-1342.146997141
C(=N)NC(=O)C(=N)N,2.3358,65.0,-0.2641,-0.0568,0.2073,1111.8651,0.108813,28.487,-1341.533920848,-1348.971785025,-1356.676340527,-1247.46279164
CC1OCC=CC1C#N,4.5557,77.76,-0.2647,-0.0056,0.2591,1103.9367,0.148293,31.486,-1815.5460618311,-1826.290898438,-1836.366810451,-1693.360019387
CC12C3CN1C2(C)C3=O,2.5642,76.63,-0.2298,-0.002,0.2277,1004.1259,0.146601,31.726,-1779.891000451,-1790.6044616081,-1800.680373621,-1657.568161045
CC(C)C1N2CC2C1=O,2.073,79.5,-0.2412,-0.0231,0.2181,1209.181,0.169796,33.978,-1912.338070063,-1924.4427186731,-1935.704622696,-1777.293113191
O=CNC1CC(=O)C=C1,3.1885,74.69,-0.2467,-0.0585,0.1882,1383.6025,0.124817,29.615,-1661.980176824,-1671.034504185,-1679.924424188,-1553.746796995
CC(C)C1(CCCC1)O,1.5143,87.77,-0.2542,0.0601,0.3142,1321.779,0.228603,39.588,-2305.3551143801,-2321.1488884011,-2335.375772449,-2137.8152314521
COC1C(NC1=O)C#C,2.3602,73.32,-0.2371,0.0166,0.2537,1273.6271,0.121873,32.847,-1603.421036944,-1611.8158523461,-1620.705772349,-1495.390970031
C1CC12COCCO2,0.1857,68.05,-0.2353,0.0915,0.3268,876.2474,0.155254,27.639,-1699.2240909921,-1710.863127924,-1720.939039937,-1578.1926651081
CC1(CN1C=O)C1CO1,3.2074,73.72,-0.2535,-0.0024,0.2511,1218.6782,0.145632,32.534,-1731.286663347,-1741.6311492121,-1751.707061225,-1609.576900234
c1c2c(n[nH]1)C=CCC2,2.2736,81.95,-0.2071,-0.0043,0.2028,1047.608,0.14072,27.427,-1768.432058602,-1779.288591811,-1788.771507819,-1651.62878836
CCOCc1cnoc1,3.9993,74.66,-0.2526,-0.0067,0.2459,1681.8279,0.146991,31.135,-1740.378641248,-1750.748854982,-1760.824766995,-1619.522290375
OC1CC2CCCC12,1.5826,72.97,-0.2515,0.0611,0.3126,887.6843,0.179618,29.128,-1891.730046994,-1904.9566816961,-1916.219213228,-1757.959560901
CC#CCCC(C)O,1.525,80.91,-0.2374,0.0649,0.3023,1804.8031,0.173973,36.124,-1878.938276029,-1890.087855941,-1901.349759964,-1750.120718473
OCC12CC3OC3C1O2,2.6241,66.53,-0.2586,0.0523,0.3109,1092.849,0.135802,29.491,-1658.2101027521,-1668.5319982931,-1678.014914301,-1542.140390531
CC1CC2(NCC12)C#N,3.5644,80.31,-0.2435,0.0112,0.2546,1145.8144,0.160586,32.015,-1852.18066476,-1863.853587178,-1874.522495196,-1723.161676815
OC1C2CN(CC=O)C12,4.0982,73.11,-0.2191,-0.0185,0.2006,1305.4352,0.145891,31.964,-1714.8547126731,-1725.3849412021,-1735.460853215,-1593.151852159
CC12COC(=N)C1C2O,3.1388,73.53,-0.2501,0.0165,0.2666,1049.717,0.148053,32.049,-1753.4647139341,-1764.240298482,-1774.315582986,-1630.750936421
C1COC(O1)CCO,2.1975,64.64,-0.254,0.0796,0.3336,1245.7858,0.153754,29.503,-1656.1738360471,-1666.8138786511,-1676.890418173,-1537.053802577
CC(O)(CC#C)C1CO1,1.814,77.1,-0.2552,0.0493,0.3045,1302.3996,0.155648,36.657,-1827.4229246741,-1838.1790564431,-1848.847964461,-1699.4920373351
CC1C(NC1=O)C1CN1,3.3009,76.37,-0.2468,0.0209,0.2678,1272.2646,0.159826,32.655,-1812.588611914,-1823.924561999,-1834.593470017,-1684.037118174
C1C2C3C1C21N=COC31,1.5558,72.37,-0.2456,0.0042,0.2498,869.1739,0.126606,24.753,-1610.626095282,-1621.1707565181,-1630.060676521,-1499.9058972861
OCC1CC(C#C)C1=O,2.8672,75.89,-0.2481,-0.0369,0.2112,1322.5221,0.133911,33.23,-1715.9472058421,-1725.37364604,-1734.856562048,-1601.341472118
OCCCC(O)CCO,1.361,79.56,-0.2589,0.0692,0.328,2390.2621,0.202867,40.914,-2053.1680324061,-2066.2139445161,-2079.2542090451,-1900.64945992
CC(O)C1C2CC2C1O,2.5567,77.82,-0.2431,0.0577,0.3008,1124.8796,0.182654,35.188,-1966.8435018031,-1979.9358495791,-1991.790749607,-1824.6706702001
c1c(coc1N)NC=N,3.3851,76.38,-0.1746,0.0251,0.1997,1366.2127,0.125768,31.83,-1592.919673829,-1601.79829867,-1610.687591164,-1483.60697852
CC1(CO)OC2COC12,1.9303,70.67,-0.2475,0.0556,0.3032,1121.2828,0.158397,32.428,-1782.3476981861,-1793.895746313,-1804.564654331,-1653.2785095211
OC1CC2OC1OC2=O,2.5252,58.92,-0.2736,-0.0083,0.2652,900.3003,0.114554,26.606,-1532.6091563301,-1541.7268621,-1550.023786098,-1428.87564354
CCC(C)C1=CN=CO1,2.1673,81.15,-0.2342,0.0084,0.2427,1402.2035,0.171334,33.275,-1954.0448282391,-1966.0842159131,-1977.346119936,-1819.5150562561
CC(=NO)CNC(=O)N,3.2312,73.29,-0.2427,0.0081,0.2509,1560.4805,0.146242,36.694,-1654.684129681,-1664.215363882,-1674.291275895,-1533.641408635
O=CCC1C2CCOC12,3.5152,74.23,-0.2355,-0.0085,0.2271,1068.0382,0.159732,30.686,-1856.2720234401,-1867.9932640511,-1878.66154456,-1727.6791141061
CCC1CC2(O)C(O)C12,1.9718,78.86,-0.2283,0.0727,0.3011,1307.9616,0.181214,36.454,-1965.2226460561,-1977.9403709591,-1989.795270987,-1823.566881869
CCN1CC(=O)C(=O)C1,4.5482,74.01,-0.2339,-0.0927,0.1412,1348.0397,0.146093,32.281,-1761.934830416,-1772.3583824151,-1782.434294428,-1640.162316403
CC1CC(CO)CC=C1,1.439,87.93,-0.2335,0.0312,0.2646,1488.32,0.206545,36.406,-2176.0612774931,-2190.5397926501,-2203.580684688,-2021.4731803251
COC1(CC1)C1CC1O,2.9584,79.12,-0.2192,0.0714,0.2906,1213.5602,0.180694,36.164,-1953.882303408,-1966.5812030411,-1978.43547556,-1812.820790244
CC1C(C)(C)CC1(C)O,1.2443,88.5,-0.2493,0.0715,0.3208,1269.7806,0.225665,42.386,-2293.8829948421,-2309.2569653421,-2323.48384939,-2126.2031774071
COC(C)C12CC(C1)C2,1.0586,86.85,-0.2483,0.0846,0.333,1325.7663,0.205125,35.588,-2128.9190363591,-2143.449634763,-2156.490526801,-1974.689874339
c1(nc([nH]n1)N)C(=N)N,6.1645,70.24,-0.2208,-0.0102,0.2106,1232.788,0.116084,30.983,-1444.546425797,-1452.715337959,-1461.012261957,-1341.009950833
CC(C1OC1C)N1CC1,1.6797,82.93,-0.2266,0.0822,0.3088,1263.281,0.192633,36.246,-2016.1537865321,-2029.595656821,-2042.043552854,-1868.524764174
NC1=C(O)C(=N)OC=C1,3.2815,76.24,-0.1816,-0.0206,0.161,1054.4534,0.114235,30.478,-1539.56195605,-1548.047760257,-1556.344684255,-1436.13592267
CCC(O)C1COC1,2.5498,70.85,-0.2439,0.0628,0.3066,1214.8596,0.17607,32.506,-1822.7166071741,-1834.766034992,-1846.028566524,-1690.563211774
c1c(c(=O)c(c[nH]1)O)N,6.6412,74.67,-0.1806,-0.0093,0.1713,1070.4304,0.114407,31.293,-1544.78283093,-1553.0916775991,-1561.388601597,-1441.478534296
CC12CC3C(O)C1(C)N23,1.3424,78.87,-0.2383,0.0668,0.3051,1048.6957,0.170023,34.185,-1898.947028003,-1911.1326252741,-1922.394529297,-1763.396926386
CC1(C)CC2C=CCC12,0.1112,89.73,-0.2312,0.0278,0.259,1135.505,0.206793,34.728,-2222.8841165461,-2237.9694329061,-2251.010324944,-2067.608897023
C1CN1CCNC(=O)N,3.0522,76.68,-0.2285,0.0573,0.2858,1706.7443,0.171313,35.643,-1830.971488069,-1842.518908687,-1853.780185201,-1696.898542638
CCN=C1OC2CC1C2,2.5555,83.4,-0.2416,0.0341,0.2758,1361.3731,0.172316,31.256,-1921.993551046,-1934.6416224501,-1945.903526473,-1787.075978501
CCC1CC(O)(CC)C1,1.3174,89.52,-0.2503,0.0694,0.3197,1674.8831,0.227069,40.488,-2291.7093036661,-2307.1981083131,-2321.424992361,-2124.7642992701
CC1OC1C1C(O)C1O,2.8316,71.2,-0.2336,0.0451,0.2787,1209.7301,0.156969,34.934,-1777.8290058771,-1788.792215616,-1799.461123634,-1649.735593707
OC12C3CCN(C13)C2=N,2.0899,73.17,-0.2388,0.0147,0.2535,939.9648,0.137806,29.015,-1667.1954041231,-1677.750105503,-1687.233021511,-1550.426019367
CC(O)C1C(C)C1O,2.604,71.09,-0.246,0.0615,0.3075,1045.3975,0.175959,34.353,-1827.4574376691,-1839.53008332,-1850.792614852,-1694.571111757
CC1=C2C3CC3N2N=N1,4.9367,75.73,-0.2394,-0.0113,0.2281,1019.9581,0.125499,27.345,-1585.962481546,-1595.6192175471,-1604.50913755,-1476.3868599661
CCC12C3C1C1C3CC21,0.1897,84.92,-0.2323,0.0894,0.3217,1053.0816,0.183859,30.815,-2048.416534258,-2062.3679418551,-2074.222841883,-1906.079295297
C1OC2C1N=C1OCC21,2.7825,68.58,-0.2523,0.0082,0.2605,918.7094,0.126878,25.446,-1592.654237522,-1602.8606714071,-1611.75059141,-1482.2157910671
N=C1OC(=O)C(=O)C=C1,3.3968,68.23,-0.2781,-0.1259,0.1521,1033.7559,0.077947,25.918,-1359.4731481401,-1365.677329623,-1372.194638097,-1276.398486648
COCC1N2CCC12C,1.8976,83.39,-0.224,0.079,0.303,1439.1817,0.193133,35.65,-2015.738375574,-2029.18840348,-2041.636299513,-1868.1915568951
CC12C(CC1=O)C2C=O,3.399,75.2,-0.2511,-0.0368,0.2143,1144.4951,0.133815,31.688,-1739.0803251271,-1748.7383161461,-1758.221232154,-1624.0560429
CN=COC1CC1C=O,3.1126,78.74,-0.2502,-0.0277,0.2225,1572.4855,0.144546,33.555,-1740.1276376481,-1750.066752699,-1760.142037203,-1619.560568424
c1c2c(n[nH]1)OCCN2,3.066,70.57,-0.1984,0.0286,0.227,1004.7782,0.129003,27.21,-1582.942908238,-1592.877003217,-1601.76692322,-1472.331896808
CC1=CCCC2OCC12,1.7535,84.03,-0.2333,0.0229,0.2562,1157.679,0.184364,32.032,-2041.3827858771,-2054.8961921921,-2066.75109222,-1899.2865103721
CC12CC3OC3CC1O2,3.3175,74.25,-0.2432,0.0869,0.3302,1044.0832,0.159722,30.786,-1852.432295869,-1864.460388381,-1875.1292963991,-1722.894357981
OC1C=CC2OC3C2C13,2.5114,70.64,-0.2357,-0.0097,0.226,875.3041,0.138284,27.692,-1709.191443948,-1720.1301808361,-1729.613096844,-1592.3693484361
c1c2n(nn1)CCC2=O,3.5378,69.67,-0.2681,-0.0664,0.2017,987.4861,0.104166,24.54,-1468.892519979,-1477.195091558,-1484.899019551,-1371.926691754
CC12CC1CC2(O)C=O,2.936,75.43,-0.2511,-0.0287,0.2224,1049.6788,0.156638,34.531,-1850.8942713101,-1862.0231434251,-1872.692051443,-1722.4714169151
CCC1=CC(=O)N(C1)C,4.4935,84.21,-0.2318,-0.0208,0.211,1423.4901,0.17091,34.113,-1964.2914227,-1976.0954944991,-1987.357398522,-1829.9756312861
CC1OC2C3CN3C12C,0.6603,77.91,-0.227,0.057,0.284,1002.8615,0.170445,32.665,-1880.0094338921,-1892.628639882,-1903.890543905,-1743.9171644991
CC(O)C1=C(N)ON=C1,4.6612,71.64,-0.2133,0.0142,0.2275,1199.0008,0.135427,33.128,-1634.310794978,-1643.7667280991,-1653.249644107,-1519.2099566531
CCC12CNC(=O)C1N2,4.0224,75.72,-0.2423,0.0153,0.2575,1244.6498,0.160924,32.183,-1830.899324534,-1842.433567463,-1853.101847972,-1701.948107561
O=C1COC11C2CC1C2,1.1461,73.59,-0.2524,-0.036,0.2163,1005.1691,0.136323,28.059,-1701.7404020821,-1712.369777033,-1721.852065532,-1585.468004454
NC1C(CO)OC1=N,0.8096,62.1,-0.2518,0.0123,0.2641,992.5193,0.13103,29.712,-1477.5828921201,-1486.628434355,-1495.518981867,-1370.659123574
C1CC=C(C1)CC2CC2,0.1777,92.88,-0.2237,0.0341,0.2578,1590.234,0.207241,34.282,-2219.940471827,-2234.7195637951,-2247.760455833,-2065.984903731
C#CC12CC(C1)C=CC2,0.5295,86.16,-0.237,0.0133,0.2503,1075.8717,0.160569,31.384,-1943.4505937921,-1955.5972855051,-1966.265566014,-1814.2163702601
CCC1CC(C)CCO1,1.177,89.92,-0.2427,0.0883,0.331,1543.1118,0.229785,37.652,-2307.8287548581,-2323.9312633071,-2338.158147355,-2139.9562921601
C#CCc1ccon1,2.5771,64.22,-0.2669,-0.0137,0.2532,993.0118,0.095161,25.404,-1375.167775739,-1382.328280938,-1389.439840435,-1288.2847621261
OC1=NOC(=N)C(=N)N1,2.6946,65.55,-0.2426,-0.0482,0.1944,1058.6408,0.090378,28.145,-1284.614461985,-1291.456192612,-1298.5671246,-1194.313406849
Cc1ccnn1C(=O)N,1.3414,73.18,-0.2447,-0.0158,0.2289,1082.0295,0.125677,30.745,-1624.684806918,-1633.6412428751,-1642.5311628781,-1515.4449026531
CC12CC1(NCC2)C#N,4.4532,80.08,-0.2301,0.0247,0.2548,1088.6974,0.160987,32.412,-1870.976441837,-1882.6380690931,-1893.306977111,-1741.767318665
CC(O)C1CCOC1=O,3.5928,70.88,-0.2691,0.0057,0.2749,1162.6198,0.159936,32.634,-1844.0751310071,-1855.5171301131,-1866.1860381311,-1715.286438865
c1cc(nc(c1O)F)O,0.3673,64.49,-0.2165,-0.0249,0.1917,1089.4792,0.089852,27.72,-1414.7962241071,-1421.887075807,-1428.9980077951,-1324.643261095
COc1c(cccn1)F,1.1555,72.34,-0.229,-0.0197,0.2093,1111.1039,0.113247,28.153,-1578.9826989391,-1587.5488242981,-1595.845748296,-1476.2707708011
C1C2C=C3COCC3N12,1.7029,76.47,-0.2265,-0.001,0.2255,1000.6926,0.150618,27.458,-1779.3049070451,-1791.0355602911,-1801.111472304,-1655.974288185
COC1COC1=O,3.3045,50.33,-0.2558,-0.0038,0.252,723.4941,0.101175,23.279,-1263.0432126011,-1270.311649348,-1277.423836354,-1177.861375887
CC12CC1C1(C)CCC21,0.275,89.28,-0.2244,0.0906,0.315,1131.4094,0.20569,35.401,-2191.4183052501,-2206.4170253681,-2219.457917406,-2036.0157014001
C1C2CC11OCCC21,1.4295,71.32,-0.2412,0.0872,0.3284,780.3739,0.156676,25.324,-1718.2677341241,-1730.4508213591,-1740.527360881,-1597.0292302701
Cc1c(cc(cn1)F)O,2.1827,71.87,-0.2319,-0.0228,0.2092,1159.2929,0.112224,29.687,-1585.261553993,-1593.6977849891,-1601.9947089871,-1482.4762073021
OC1C2C3CC3(C#C)C12,1.5689,79.26,-0.2433,0.029,0.2722,1012.5342,0.134891,31.772,-1734.508922062,-1744.5114155221,-1753.99433153,-1619.007732995
CC1C2OC2C1CCO,2.9656,78.19,-0.2493,0.0768,0.3261,1413.0423,0.181122,35.134,-1958.1386969551,-1970.828183953,-1982.683083981,-1817.080948845
c1cc(=O)nc(nc1)O,3.6141,69.12,-0.2568,-0.0962,0.1606,1005.5125,0.090915,26.206,-1415.856714317,-1423.018474534,-1430.129406522,-1325.752069498
CC1OC2(CC12O)C#N,5.6573,71.89,-0.247,-0.0033,0.2437,1121.6829,0.122045,32.255,-1603.990815116,-1612.691227401,-1621.581147404,-1495.20334484
Cc1nc(c(n1C)N)O,1.9766,76.16,-0.1824,0.0407,0.2232,1191.382,0.147727,34.932,-1730.430741071,-1740.303967677,-1750.37987969,-1608.616811464
N#CC1(CN1)C1CO1,1.5424,62.33,-0.2735,0.0062,0.2798,888.4617,0.107277,26.336,-1384.930560761,-1392.786345932,-1400.490901434,-1290.983678335
CC12CC3C1C1CN1C23,1.5475,81.9,-0.224,0.0916,0.3156,948.7848,0.173102,29.571,-1931.7789263921,-1945.1141201511,-1956.376024174,-1795.3653723911
CCC(C)C1C2COC12,1.5857,85.22,-0.2315,0.0777,0.3092,1402.6331,0.204891,36.139,-2138.3291613231,-2152.7304928731,-2165.771384911,-1984.2581315711
CNc1c(nc(o1)O)N,1.3181,69.39,-0.1866,0.0381,0.2247,1223.9567,0.125271,32.322,-1543.557933362,-1552.288466079,-1561.1783860821,-1434.160524338
C1CC1OCCC(=O)N,2.5872,76.94,-0.2429,0.0314,0.2744,1955.5988,0.168934,36.143,-1881.695550575,-1892.973142323,-1904.235046346,-1748.772201632
N#CC12CC3C(CN13)C2,5.0072,76.39,-0.2533,0.0095,0.2628,959.2503,0.139254,26.912,-1716.237742509,-1727.2492704411,-1736.73155894,-1599.304577904
OC12CC34CCC(C13)C24,1.3577,79.17,-0.2483,0.0822,0.3306,982.1651,0.16108,29.197,-1864.697586783,-1877.269102089,-1887.937382598,-1734.709724942
CCC1(C)OCC1C#N,2.8315,79.24,-0.2649,0.0167,0.2816,1225.7782,0.169491,35.339,-1931.8642676161,-1943.5553877951,-1954.817291818,-1797.384696353
CCC1(CC1)COCC,0.8131,90.46,-0.2492,0.0805,0.3296,1690.7578,0.226914,40.037,-2282.5244544331,-2297.8061811101,-2312.033065158,-2116.462982709
OC1C2CN2C=CC1=O,2.4742,72.14,-0.2516,-0.0613,0.1903,991.3924,0.12553,28.63,-1622.212421458,-1631.800758978,-1640.690678981,-1512.518828186
CCC(C)C(NC)C#N,4.2276,86.67,-0.2434,0.03,0.2733,1540.1849,0.204349,39.867,-2122.9263254091,-2136.3619206081,-2149.402812646,-1969.423191302
CC1(CC1)C2(CC2)C,0.0512,81.3,-0.24,0.0864,0.3265,990.8872,0.199805,34.398,-2051.326921,-2065.5130169631,-2077.961540505,-1905.015040033
CC1CC2CC1C2=NO,1.1254,82.63,-0.2382,0.0234,0.2617,1148.3906,0.171972,32.696,-1894.0537128211,-1906.6446809061,-1917.906584929,-1758.2544901311
CC1=CC(OCC1)C=O,3.2293,79.67,-0.2374,-0.0284,0.209,1307.2522,0.158035,32.717,-1874.4961398181,-1885.731688463,-1896.400596481,-1746.759780269
Cn1cc(nn1)OC,2.9269,65.18,-0.2196,0.0022,0.2218,1037.7801,0.119348,27.02,-1421.197443416,-1429.642459538,-1437.940011045,-1320.595828045
CC1CC(=O)C(C)(C)O1,1.7167,78.32,-0.241,-0.0224,0.2186,1147.1642,0.179919,36.647,-2013.6939512521,-2026.212128293,-2038.067028321,-1872.474933329
O=C1CC2COC12C#N,5.6943,67.54,-0.2635,-0.0645,0.199,989.5184,0.100222,27.733,-1488.766357518,-1496.4401650791,-1504.143465563,-1392.783208387
CC12CN1C(=O)C2(C)O,3.4278,72.09,-0.2375,-0.0147,0.2228,1024.8577,0.144829,34.66,-1741.0036402121,-1751.154853305,-1761.230137809,-1618.887878776
CC1CC11C2CC2C1=O,3.2852,81.16,-0.2349,-0.007,0.228,1120.5049,0.158722,32.128,-1901.8881626861,-1913.5228070551,-1924.191715073,-1773.2814481541
ON=C1C(O)CC11CN1,1.7856,73.68,-0.2404,-0.0202,0.2202,1174.7798,0.134844,32.788,-1581.0666563281,-1590.659386411,-1600.142302419,-1465.462555785
OC1C=CC2C(C#C)C12,1.7974,78.11,-0.2335,-0.0003,0.2332,973.7689,0.136076,31.205,-1759.7611392401,-1769.9694556521,-1779.451744151,-1643.924860367
CN=CN(C=NC)C=O,2.3972,84.74,-0.2484,-0.028,0.2204,1602.5653,0.145553,34.449,-1718.925363556,-1728.600297318,-1738.676209331,-1597.705057463
O=C1CC2OC2CCN1,3.5722,71.57,-0.2425,0.0223,0.2649,1115.5716,0.150089,29.818,-1761.5118893501,-1772.640133956,-1782.716045969,-1638.8276047601
CC1(CC=O)CC2OC12,2.2348,75.33,-0.2518,-0.0256,0.2262,1287.1093,0.156651,33.067,-1842.2904954111,-1853.589422465,-1864.258330483,-1714.151275084
CCCC1CCC1=NO,0.6915,86.95,-0.2408,0.0085,0.2493,1612.4805,0.192547,37.148,-2025.4986505601,-2038.6437090921,-2051.091605125,-1878.4839595131
CC1(C)C(C#N)N1C=O,5.8946,75.35,-0.2697,-0.017,0.2527,1144.1464,0.133394,33.759,-1697.353486663,-1706.5044504101,-1715.9873664181,-1582.3072416211
CN1CC2C(C#N)C12,3.5232,69.28,-0.2209,0.027,0.2479,841.6176,0.131153,27.39,-1566.906288234,-1576.5203536231,-1585.410901135,-1459.536360789
CC1COC2(C)CC12,1.3172,74.35,-0.2238,0.0876,0.3114,965.6374,0.177219,31.174,-1889.022973168,-1901.794663845,-1913.057195377,-1755.428189595
c1c2c([nH]c1N)OCC2,0.7591,76.01,-0.1648,0.0607,0.2255,1182.8445,0.138754,30.254,-1700.864399518,-1710.9139561531,-1720.396872161,-1584.952819565
OC1C(O)C11CC(=O)O1,4.7379,62.24,-0.2526,0.0074,0.26,1167.6157,0.110643,30.747,-1501.2581791811,-1509.3938333661,-1517.690757364,-1398.7081483651
CN(C)C(=O)OC(C)=N,3.2131,75.69,-0.242,0.0151,0.2571,1389.9481,0.156472,36.295,-1791.8004937621,-1801.914683824,-1812.5835918421,-1665.322289758
C(C#N)NCC(=O)N,7.1401,62.58,-0.247,0.0125,0.2595,1286.11,0.118531,30.463,-1447.662635491,-1455.374093592,-1463.671645099,-1348.465385262
CN=c1nnn(nn1)C,3.1184,77.76,-0.2381,-0.0803,0.1578,1192.4965,0.110846,29.875,-1357.920690874,-1365.898212791,-1374.195136789,-1254.997919712
CC12OC(C#C)C1C2O,1.8197,74.87,-0.2322,0.0128,0.245,1115.2383,0.133203,33.434,-1684.6439193771,-1694.231001879,-1703.713917887,-1569.252544385
CC12CC3C(O1)C23O,0.9698,63.91,-0.2257,0.0653,0.291,774.832,0.129504,27.881,-1543.161975183,-1552.9517430921,-1561.842290604,-1435.448172806
OCC1CC11COCO1,1.5634,72.08,-0.2467,0.0689,0.3156,1363.98,0.158801,32.311,-1790.7826741641,-1802.0696785471,-1812.738586565,-1662.7262850251
FC1=CN=CC(=N)O1,1.4725,58.61,-0.2373,-0.0726,0.1647,808.338,0.072473,22.465,-1166.914481382,-1172.902799769,-1178.828367256,-1091.883230252
COC1CC2C(C)N2C1,1.4045,81.84,-0.2127,0.0777,0.2904,1198.0109,0.194873,34.362,-2033.6951731181,-2047.585712342,-2060.033608375,-1885.1882656691
CC12C(C#C)N1CC2=O,1.8069,76.54,-0.2424,-0.0277,0.2147,1058.4524,0.121738,32.021,-1638.573463615,-1647.4031427541,-1656.293062757,-1529.8763546351
CCNc1ccoc1N,0.7804,80.4,-0.1795,0.0303,0.2098,1456.1182,0.160119,34.091,-1825.146949531,-1836.217463309,-1846.886371327,-1697.058557433
O=C1CC=CCC2CN12,3.8795,77.4,-0.2331,-0.0067,0.2264,1008.0971,0.149618,29.561,-1804.8118928771,-1816.0424214501,-1826.118333463,-1682.0711324771
NC12C3N=C4NC1C4C23,3.86,72.97,-0.2047,-0.0432,0.1615,825.9142,0.125489,27.743,-1537.55392725,-1547.641134425,-1556.531054428,-1426.814903984
COCCc1cnoc1,2.8733,74.58,-0.2576,-0.0117,0.2459,1742.5952,0.147366,30.989,-1738.3662198851,-1748.7703191051,-1758.846231118,-1617.3630319061
CC(O)C1CN1CCO,2.7044,79.64,-0.2319,0.0669,0.2988,1615.0955,0.192245,38.364,-1974.210457463,-1987.148438025,-1999.596334058,-1827.1650184751
CC12CC1N1N=CC=C21,3.1255,78.82,-0.2313,0.0032,0.2344,1015.8316,0.138017,28.079,-1712.920729935,-1723.5752052461,-1733.058121254,-1596.3138700101
C#CCCc1cc[nH]c1,2.6411,85.24,-0.2054,0.0441,0.2495,1645.4202,0.148069,32.856,-1855.6388668591,-1866.1032069431,-1876.179118956,-1734.6632892761
CN=C1NN=NC(=N)N1,3.1367,76.89,-0.2461,-0.0755,0.1706,1194.2267,0.113784,29.769,-1404.697094261,-1412.788822816,-1421.085746814,-1301.771185554
NC1(CCCC=C1)C#N,4.5575,81.45,-0.2523,-0.0061,0.2462,1119.6119,0.161352,32.965,-1881.054236377,-1892.6066770671,-1903.275585085,-1752.0459160851
CC(O)C1OC(=O)C1O,1.9457,64.12,-0.2702,-0.0088,0.2614,1157.4961,0.133809,33.618,-1643.9970239021,-1653.221406202,-1662.70432221,-1529.028589976
COC1(CO)CCC1C,1.5764,81.89,-0.2351,0.0683,0.3034,1247.5666,0.203617,38.862,-2097.630182601,-2111.458598434,-2124.499490472,-1943.417335815
O=CC12OC3C1COC23,3.8357,66.36,-0.2518,-0.0407,0.2111,967.6859,0.112051,26.43,-1516.1270049361,-1525.118581397,-1533.415505395,-1412.9494651201
CC1OCC=CC=C1,0.9788,77.21,-0.2169,-0.0268,0.1901,950.5423,0.154584,28.88,-1765.674156547,-1776.965553493,-1787.042093015,-1645.503673011
CC1OC2(CC2)C1C#N,2.8029,76.36,-0.2467,0.0162,0.2629,1132.4645,0.146432,32.455,-1792.1769991621,-1802.700952601,-1812.776237105,-1670.533124494
OCC1OCC2(CC2)O1,2.0936,71.81,-0.245,0.0787,0.3236,1170.6361,0.158999,32.109,-1797.2221715221,-1808.766454595,-1819.435362613,-1668.658127602
O=C1C2N3CC1C23C#C,2.1806,74.65,-0.245,-0.0212,0.2238,1006.3805,0.100348,27.654,-1494.132186977,-1502.1253966191,-1509.829324612,-1397.815830567
c1[nH]c(=O)n(n1)C(=O)N,6.0451,61.32,-0.2418,-0.0135,0.2283,1022.78,0.090625,28.387,-1339.009452141,-1345.578843862,-1352.68977585,-1249.174008683
CNC1=NNN=CC1=N,1.2631,81.02,-0.1947,-0.0322,0.1625,1132.9878,0.126812,30.349,-1523.948904621,-1532.937971046,-1541.82726354,-1414.464899355
CC(C#N)C1C(C)C1O,5.3252,79.52,-0.2633,0.0429,0.3061,1299.3186,0.169374,36.724,-1926.933301894,-1938.3640058381,-1949.625909861,-1792.719166938
CC1CC(CO1)=NO,1.0211,67.29,-0.2467,0.0034,0.2501,1010.7891,0.141572,29.674,-1580.0689170181,-1590.1680468641,-1599.650962872,-1466.4151144471
CC1=COC(=N)N=C1C,5.1918,81.46,-0.2237,-0.0557,0.168,1182.8736,0.135775,31.539,-1715.613998563,-1725.423219251,-1734.90550775,-1599.9484021381
c1c2c(c([nH]1)O)[nH]nn2,5.1891,67.67,-0.1923,-0.0189,0.1734,976.2783,0.09173,26.864,-1331.500051938,-1338.6768723711,-1345.7878043591,-1240.6480439001
CCC1NC11CC2OC12,1.0621,79.88,-0.2406,0.0751,0.3156,1369.953,0.170283,32.869,-1884.0035286771,-1896.3754961211,-1907.637400144,-1748.8067146271
OC1CC2C1OC2=O,5.1537,57.25,-0.2717,0.0091,0.2808,817.1413,0.107467,25.115,-1409.6744956491,-1417.877293297,-1425.581848799,-1315.3573829131
C1CC1Nc2nnon2,3.9931,67.87,-0.2491,-0.057,0.1921,1297.3269,0.112953,27.791,-1419.361979591,-1427.913672243,-1436.210596241,-1316.422265686
C1CC11OC2C3OC2C13,1.4979,71.73,-0.2352,0.0698,0.305,985.6129,0.136334,27.294,-1680.0198055561,-1691.025685907,-1700.507974406,-1563.188297409
N=C1OCC1(C#N)C#N,4.3554,64.91,-0.3146,-0.0345,0.2801,1003.2393,0.077326,27.697,-1326.608619283,-1332.3101660571,-1338.82810204,-1243.897285502
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Cn1c(=O)cc(cn1)N,4.422,77.83,-0.2196,-0.0395,0.1801,1149.8447,0.125788,30.962,-1607.007878388,-1616.072245893,-1624.961538387,-1497.383938615
CC1NC11COC1,1.9956,60.93,-0.242,0.0611,0.3031,763.5419,0.136687,25.476,-1469.265260325,-1479.103346427,-1487.994521448,-1364.069651565
CC(C#N)C1CCCC1,4.0556,85.84,-0.3101,0.0376,0.3477,1425.8561,0.195576,34.934,-2129.542152796,-2143.117682502,-2155.564951026,-1982.453415687
CC1C2CC2(O)C1CO,0.5728,78.21,-0.2305,0.0721,0.3026,1226.9747,0.181299,36.445,-1962.6950398041,-1975.3908018921,-1987.2457019201,-1821.04994327
CC1(CC#C)C2CC1O2,1.8933,80.94,-0.2397,0.0535,0.2931,1172.5394,0.157182,33.667,-1846.2965128671,-1857.7705149321,-1868.43942295,-1717.8636183281
CCC(=O)C(C)(O)C#N,3.1917,72.85,-0.2604,-0.0445,0.2159,1269.9566,0.14332,37.188,-1769.1982470911,-1778.5180107591,-1788.593922772,-1648.985720452
CC1OCCCCC1=O,1.9583,78.45,-0.2339,-0.0197,0.2142,1168.2134,0.183105,33.907,-2005.7929854331,-2018.885960718,-2030.740860746,-1863.993521685
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CC1(CC11CCO1)C#C,2.2332,83.05,-0.2223,0.053,0.2753,1166.947,0.156736,34.719,-1871.040447755,-1882.1492395821,-1892.8181476,-1743.0191991201
CC#CC(=O)CC#C,3.877,75.38,-0.2579,-0.0516,0.2063,1436.8596,0.10278,31.052,-1484.871409155,-1491.4081704081,-1499.11272591,-1394.815082529
CC1OC2C3CC2(C3)O1,0.597,75.47,-0.2477,0.0792,0.3269,1026.1843,0.160038,29.664,-1814.6562540691,-1826.9955910451,-1837.664499063,-1684.9614389311
N=C(OC=O)C1CO1,3.0283,56.99,-0.2799,-0.0361,0.2439,1122.228,0.093902,25.973,-1297.7601480261,-1304.477004362,-1311.588563859,-1211.040914262
CC1(CC=CC12CC2)C,0.1252,90.81,-0.2191,0.0287,0.2478,1110.0126,0.205837,36.278,-2220.0000851821,-2234.8776960631,-2247.918588101,-2064.7587511451
CC1=CCCCCC1O,1.1133,87.64,-0.2256,0.0247,0.2504,1288.2945,0.206766,36.474,-2175.039065332,-2189.6506123971,-2202.691504435,-2020.1121133041
CC(=O)CC1(CC1)C,2.5409,75.19,-0.2356,-0.0104,0.2252,1086.7817,0.174657,33.842,-1897.712090291,-1909.663626705,-1920.926158237,-1766.014893934
N=C1NC2=C(NN=C2)O1,0.8206,67.04,-0.1988,0.0174,0.2162,1014.3739,0.092529,26.061,-1345.721288405,-1352.991607679,-1360.102539667,-1254.940188884
C1OC11CC2CC2C=C1,1.8128,81.88,-0.2331,0.0055,0.2386,1115.3613,0.160872,30.095,-1899.7257666721,-1911.8850085651,-1922.553916583,-1771.0274358261
O=C1NC=CC1C1CO1,2.9298,70.26,-0.2233,-0.0104,0.2129,1145.5641,0.124754,29.144,-1634.5649361231,-1643.837636616,-1652.727556619,-1525.6739268621
O=C1COCC1C#N,4.2128,58.57,-0.2701,-0.0575,0.2125,841.2332,0.09581,24.763,-1364.481924978,-1371.65309783,-1378.764657327,-1277.1703227181
CC1C(=O)NC1(C)C#C,3.4044,79.18,-0.2462,0.0235,0.2696,1178.3406,0.14482,35.771,-1798.3152922,-1808.268839958,-1818.344751971,-1676.930578749
CC1(CC1)c2ccon2,2.7031,77.87,-0.2502,-0.0089,0.2413,1173.9796,0.148059,30.645,-1793.9578697041,-1804.933629623,-1815.009541636,-1671.9393721631
CNc1c(cco1)C#N,4.6398,77.15,-0.2026,0.0017,0.2043,1185.3123,0.11362,30.075,-1591.803962827,-1599.8442356441,-1608.141159642,-1489.7873146611
CCC(O)(C#N)C(N)=O,4.4696,69.14,-0.2652,-0.0072,0.258,1157.9839,0.133379,36.541,-1667.8204030871,-1676.483164832,-1685.96608084,-1553.32950351
CC(C)C1CCC1(C)C,0.0617,95.72,-0.2735,0.0759,0.3495,1404.0459,0.25051,42.178,-2472.527904543,-2489.7091009631,-2505.121977021,-2291.954659685
CC(O)(C#N)C1(O)CC1,3.9119,71.77,-0.2753,0.0173,0.2926,1088.8102,0.144381,36.654,-1744.756771541,-1754.6337632011,-1764.709675214,-1623.0018277801
C1CC12CCN2C(=O)N,3.7122,77.28,-0.2176,0.0546,0.2723,1148.686,0.159876,33.261,-1821.0938689,-1832.469979561,-1843.138887579,-1692.315844411
CC(C)C(O)CC=O,3.0346,72.24,-0.2483,-0.0168,0.2315,1306.036,0.17357,35.417,-1846.4734704051,-1857.9907705911,-1869.253302123,-1714.720425747
CC1(COCC12CC2)C,1.4757,84.27,-0.2422,0.0767,0.3189,1115.024,0.205568,36.226,-2161.402667253,-2176.039942187,-2189.080834225,-2006.764996874
OC12COC1C=CCC2,2.6397,75.69,-0.2429,0.0052,0.2481,1025.0313,0.160319,31.22,-1856.695592015,-1868.625793123,-1879.294701141,-1727.35657448
C1C2(COC2)OC(=O)N1,3.9854,64.61,-0.2656,0.0442,0.3098,1117.1069,0.125688,27.896,-1590.680721717,-1600.152970072,-1609.0428900751,-1481.260722369
OCC1=CC2CC1O2,0.6885,65.16,-0.2313,0.0025,0.2338,942.3317,0.13114,26.466,-1549.2481849741,-1559.1452569221,-1568.035176925,-1441.87135493
O=C1CC2CC2(O1)C#C,4.154,72.48,-0.2567,0.0026,0.2593,1087.9528,0.111764,29.338,-1608.3061945091,-1616.8867525751,-1625.183676573,-1505.6871377031
CC1C2NC1C2(N)C#N,2.9165,77.88,-0.2521,0.02,0.272,1148.842,0.148425,32.612,-1712.769500266,-1723.4509584641,-1733.526242968,-1590.00112947
CC12C3C1C1=CCC2C31,1.4005,85.78,-0.1893,-0.0286,0.1607,911.4713,0.15963,29.54,-1890.7392102831,-1903.2373070361,-1913.906215054,-1761.0462776721
COC1=C(C)OC(=N)N1,3.4279,74.29,-0.1874,0.0417,0.2291,1239.3506,0.134928,33.087,-1648.9549725111,-1658.286031341,-1667.76831984,-1533.6514487791
CC(=O)C12OC1C1NC21,2.4792,69.66,-0.2318,-0.0319,0.1999,1074.8041,0.121852,30.098,-1570.8501822991,-1580.036914059,-1588.9268340621,-1461.747702505
C1C2CCCC12,0.1741,59.15,-0.2611,0.0913,0.3524,507.8818,0.146218,20.793,-1518.397960007,-1529.376229962,-1538.268032492,-1414.452349175
O=C1CC2NC3CNC123,4.2313,73.32,-0.2118,-0.0254,0.1864,991.2391,0.137451,28.569,-1652.9672650571,-1663.563382031,-1673.046298039,-1536.31773452
CC(O)C1(O)CC(=O)C1,3.4147,71.58,-0.2451,-0.0248,0.2203,1246.5055,0.155841,36.211,-1815.1802240841,-1826.090723067,-1836.759003576,-1687.00147069
CC1CC1(C)C1(O)CC1,1.2788,85.46,-0.2439,0.0729,0.3167,1266.0459,0.203401,39.22,-2148.789108844,-2162.8478204801,-2175.888712518,-1994.5404940451
OCCC1OCC1C#C,1.991,77.39,-0.2523,0.034,0.2863,1470.2197,0.157209,34.896,-1822.7530026961,-1833.4808965601,-1844.149804578,-1695.8110695411
c1c(nncn1)C(=N)N,2.2097,72.83,-0.2449,-0.0775,0.1675,1103.0729,0.103369,27.72,-1417.312535197,-1425.086744198,-1432.790044682,-1320.376199895
[O-]C(=O)C12CC1C[NH2+]2,4.9435,61.61,-0.254,0.003,0.257,853.9875,0.12044,25.822,-1472.0124947271,-1481.086274867,-1489.383826374,-1370.891301904
NC(=O)C1C2C3CN2C13,2.2727,73.33,-0.2306,0.0197,0.2503,1125.8999,0.136729,29.325,-1644.297600713,-1654.530389976,-1664.013305984,-1528.626356707
COC(C)C(=O)C1CN1,3.3577,77.51,-0.2522,-0.0246,0.2276,1476.7679,0.168746,35.51,-1859.8048991101,-1871.203600095,-1882.465504118,-1725.945306739
C1C2CC3CC1N23,1.6943,62.48,-0.2197,0.075,0.2946,562.6006,0.140153,21.132,-1517.242715938,-1528.263656505,-1537.154204017,-1410.7299657871
CC1(O)C2CN2C1=O,3.3562,60.83,-0.2403,-0.0187,0.2216,794.7386,0.117277,28.528,-1457.9726083611,-1466.502965707,-1474.800517214,-1357.131284552
CC1(C)C(C#N)C1C#N,6.3995,78.4,-0.3028,-0.0086,0.2942,1153.2473,0.13461,33.791,-1756.54829316,-1765.7933832571,-1775.276299265,-1641.6049595941
C1C2CCC3=CCCC123,0.3119,89.01,-0.2096,0.0323,0.242,1070.5819,0.185953,30.53,-2100.7062317191,-2114.7586682651,-2126.613568293,-1958.1186166671
CC1C2CN2C1=O,3.8424,56.94,-0.2452,-0.0115,0.2338,650.9124,0.113558,23.539,-1364.181975676,-1372.6219717261,-1380.327154737,-1271.8277110921
C(c1nc(on1)C#N)O,2.2114,64.25,-0.3024,-0.0964,0.206,1264.5236,0.077781,26.642,-1273.203838329,-1279.035906975,-1285.553215449,-1190.358217622
C(=O)C(C=O)(C=O)C#N,0.4838,60.76,-0.2959,-0.0815,0.2143,1033.9171,0.072424,30.225,-1331.5690779281,-1336.347558963,-1342.8654949461,-1250.52503556
CN1C2C3(C)CC2(C)C13,1.0225,88.08,-0.2029,0.0948,0.2978,1147.0833,0.192484,35.633,-2048.720876123,-2062.5668622081,-2075.014758241,-1900.045796262
CNc1cnc(o1)O,1.0884,60.37,-0.2185,0.0232,0.2417,983.812,0.108209,26.637,-1378.93847732,-1386.759749496,-1394.464304998,-1284.786399451
OC1(COCC1=O)C=O,2.5805,63.15,-0.2493,-0.0659,0.1834,1021.2929,0.110653,30.004,-1519.4484100731,-1527.6198322711,-1535.916756269,-1416.919714563
CC1CCN2C(C#C)C12,1.3842,84.1,-0.224,0.0326,0.2567,1069.2718,0.171448,33.435,-1947.984973826,-1960.425339751,-1971.687243774,-1812.506408235
CCC1(CC1)C1OC1,1.6268,74.54,-0.2589,0.0864,0.3453,1065.2534,0.176234,31.949,-1865.91056168,-1878.3095120111,-1889.572043543,-1733.475414739
OCC1=CCC2COC12,0.7619,76.9,-0.2344,0.0211,0.2555,1208.1958,0.160157,30.998,-1852.4398259771,-1864.1215335211,-1874.78981403,-1723.823071301
OC1C2C3OC1C=CC23,1.5113,70.27,-0.2259,0.0046,0.2305,872.9491,0.138847,27.466,-1733.419566438,-1744.4806675811,-1753.963583589,-1616.352742416
OC1COC(OC1)C#C,1.5789,70.92,-0.2579,0.0338,0.2917,1294.7629,0.134919,32.223,-1654.064150789,-1663.828818338,-1673.311734346,-1538.3671789141
CCCC#CCOCC,0.7707,94.57,-0.2401,0.0443,0.2844,2847.7134,0.202643,39.763,-2146.5771396191,-2159.6782725211,-2172.71853705,-1995.2182037651
N#CCC12COC1CN2,3.0254,71.93,-0.2397,0.0203,0.2601,1152.1618,0.136801,29.667,-1666.1750744891,-1676.25224152,-1685.735157528,-1550.547756113
O=C1CC2(CC2)C2NC12,3.3747,76.2,-0.2291,-0.0163,0.2128,1078.3365,0.14884,29.93,-1793.6516453121,-1804.9549649291,-1815.030249433,-1670.8161310531
CC(C)C1C(C#N)N1C,3.0685,83.47,-0.2454,0.0146,0.26,1266.1662,0.180741,37.229,-1984.415008821,-1996.6445317221,-2008.49943175,-1843.4538970971
OC1CC1C1C2CC1C2,1.3659,82.33,-0.2362,0.0667,0.3029,1243.181,0.183029,32.563,-1987.64730768,-2001.0163869251,-2012.871286953,-1846.6579580511
CCC1COCC11CC1,1.5157,85.03,-0.2454,0.0799,0.3253,1307.5215,0.206654,35.055,-2159.9418263011,-2174.6481272251,-2187.689019263,-2005.465425735
CCC1NC1C(=O)CO,3.986,78.03,-0.2587,-0.0314,0.2272,1579.5659,0.16924,35.597,-1868.810280769,-1880.368996549,-1891.630900572,-1734.6733294201
c1c(c(c(nn1)N)O)O,4.4991,67.91,-0.2286,-0.0225,0.2061,1034.7394,0.102484,29.43,-1417.785676983,-1425.422461513,-1433.126389506,-1320.753332804
CNC(=O)NCCC#N,6.8666,75.16,-0.2556,0.0377,0.2933,1817.9805,0.147148,35.396,-1737.268079135,-1746.679459117,-1756.754743621,-1616.907460372
OC12CC1(C#C)C1OC21,1.1341,72.33,-0.2306,0.0307,0.2612,980.6574,0.110458,30.577,-1548.4493660171,-1556.8937546301,-1565.190051119,-1445.781363509
CC12OC1CC=C2C=O,3.8049,76.13,-0.2516,-0.064,0.1876,1081.1148,0.13476,30.61,-1743.425824952,-1753.4440061371,-1762.926922145,-1627.738893221
OC1CC1(CC#N)C=O,3.9516,70.19,-0.2687,-0.0427,0.226,1219.2586,0.121715,32.783,-1628.5101017821,-1636.881071842,-1645.770991845,-1520.7128407081
CC1C2OC(=O)C12N,3.3244,61.17,-0.2453,0.0006,0.2459,830.8473,0.118586,28.166,-1470.018271125,-1478.629577132,-1486.927128639,-1369.157494537
C(C#N)C(CO)(CO)O,5.6343,68.08,-0.2742,0.0361,0.3103,1249.5449,0.144838,37.147,-1700.2676384591,-1709.688431076,-1719.764343089,-1579.2299374851
CCn1c(=O)oc(n1)C,3.0335,71.95,-0.2325,0.0064,0.2389,1243.8803,0.135605,31.49,-1676.22086607,-1685.752100271,-1695.23438877,-1561.017743778
OC1COC1C#CC#N,6.5202,76.83,-0.2765,-0.052,0.2245,1483.5789,0.099576,30.151,-1468.7017572431,-1475.535957762,-1483.239885755,-1374.5095187981
N#CC1=NCC2CC2O1,5.7516,72.28,-0.2717,-0.0459,0.2258,1108.3061,0.114187,27.495,-1565.099062314,-1573.8333600851,-1582.130284083,-1462.157465882
CC1OCC(=C1)C#C,1.1536,77.51,-0.2307,-0.0255,0.2051,1072.2614,0.129203,29.287,-1624.253708235,-1633.483738116,-1642.374285628,-1517.849517141
C1C(OC=N1)(C=O)C=O,1.2686,63.53,-0.2605,-0.0664,0.1941,1001.7584,0.09891,28.219,-1460.2899990981,-1467.5935763491,-1475.297504342,-1364.857802869
CC1OC(C)(C)C1C=O,1.9877,78.85,-0.2467,-0.0286,0.2181,1186.4111,0.178679,37.085,-1990.9624377271,-2003.260359109,-2015.115259137,-1850.2278567521
CC(C)CC#CC(=O)N,3.7808,87.05,-0.2488,-0.0148,0.2341,2035.1461,0.168221,38.674,-1938.0458587751,-1948.7831652741,-1960.045069297,-1806.0788335481
OC1C(O)C2C3CC3C12,2.1126,72.98,-0.2337,0.0624,0.2961,954.4876,0.16045,31.25,-1818.4351132671,-1830.547919494,-1841.216200003,-1688.738415602
CC12CCN=C1NC=N2,1.0822,76.43,-0.2328,-0.0047,0.2281,954.7873,0.15083,29.467,-1770.751331866,-1782.1362276531,-1792.212139666,-1647.1602967711
CC1C(C)C1CC1CO1,1.6254,86.04,-0.2541,0.0876,0.3417,1453.7835,0.204507,37.125,-2143.422651876,-2157.5252891421,-2170.56618118,-1989.7318925781
CCC1=CC(=O)CC1,4.1871,76.59,-0.2303,-0.0365,0.1938,1142.6564,0.15403,29.514,-1795.897500023,-1806.8010964071,-1816.87700842,-1676.6425521181
CN1C2C3C4OC2C1C34,1.6657,72.66,-0.2236,0.0892,0.3127,879.8199,0.150814,26.422,-1773.602105253,-1785.743149385,-1795.819061398,-1649.64585992
CNC(CO)(C#C)C#N,4.9275,74.93,-0.2688,-0.0025,0.2663,1157.9736,0.133603,36.043,-1657.397478597,-1666.20582243,-1675.688738438,-1542.758486896
NC12CCC1(C#N)C2O,5.9336,74.61,-0.2457,0.0181,0.2638,1050.2932,0.136563,32.384,-1676.1091694681,-1685.9077225031,-1695.390638511,-1560.156173921
CC(CO)CC(C)C#N,3.805,83.15,-0.2757,0.0376,0.3133,1753.5253,0.192147,39.339,-2064.2579989631,-2076.8470845211,-2089.294980554,-1917.76163035
CCC1(C)C2C3OC1C23,1.6384,80.4,-0.2271,0.0752,0.3023,1086.609,0.181761,33.484,-1997.9723407661,-2011.3357724301,-2023.190672458,-1855.9858793361
CC(=O)NC1CC1O,3.954,67.2,-0.2305,0.0387,0.2692,1167.5671,0.140561,31.66,-1608.0470332921,-1617.521164174,-1627.004707691,-1495.9111749921
CCC(=N)NC(=O)CO,4.0965,75.24,-0.2599,-0.0229,0.2369,1754.5664,0.157973,35.789,-1790.246781478,-1800.7274367961,-1811.396344814,-1662.851159316
CNc1ccoc1C#C,2.3351,85.59,-0.1843,-0.0069,0.1773,1221.601,0.123647,32.231,-1669.075421087,-1677.799051205,-1686.688971208,-1560.66508372
OC1COCCCC1=O,2.6068,71.4,-0.2378,-0.0205,0.2174,1054.7179,0.160059,32.413,-1818.2468605671,-1829.799928766,-1840.468836784,-1689.181436956
CC1OCC2C1C2(C)O,1.151,78.25,-0.2406,0.0771,0.3177,1168.0582,0.181769,35.324,-1984.4783872301,-1997.465313494,-2009.320213522,-1842.326263424
CC1[NH2+]C2(CC12)C([O-])=O,5.2436,72.8,-0.2516,0.0061,0.2577,1210.8724,0.148233,31.54,-1752.2567591091,-1763.0706217061,-1773.146533719,-1629.7644922731
N=C1OC23COC2CC13,1.0633,69.94,-0.263,0.0114,0.2744,999.4645,0.125313,27.081,-1591.584334677,-1601.512782075,-1610.402702078,-1481.430777308
CC1OC(CO)C11CC1,2.7084,78.6,-0.2432,0.0658,0.309,1257.2019,0.181434,35.278,-1966.7299226741,-1979.516673567,-1991.371573595,-1825.3797553701
CC1=CON=CC1=N,0.7582,68.79,-0.2363,-0.0544,0.1819,855.573,0.108058,25.634,-1402.7963695,-1410.944573865,-1418.648501858,-1308.236410781
O=CNC1COCC1=O,3.4536,67.51,-0.2412,-0.0446,0.1966,1214.0725,0.124082,29.774,-1595.300442975,-1604.212325793,-1613.102245796,-1487.091535997
C(C=O)Oc1n[nH]nn1,3.0675,60.66,-0.2718,-0.0447,0.2271,1467.4084,0.088925,26.436,-1274.775748374,-1281.347650131,-1288.458582119,-1185.754184089
C1C2NC3=NOC=C3C12,4.0475,70.74,-0.2195,0.0025,0.222,950.7038,0.116025,25.539,-1545.715936813,-1555.167477371,-1563.464401369,-1441.62662642
c1c[nH]c2c1C(=O)OC2,6.7403,69.32,-0.2323,-0.0069,0.2254,1000.333,0.104476,25.441,-1545.107880592,-1553.449985238,-1561.153285722,-1448.140797349
CC#CC1(COC1)C#C,1.8284,83.53,-0.2516,0.0252,0.2768,1403.7155,0.132724,34.205,-1732.4532025781,-1741.3092370951,-1750.791525594,-1620.243298216
CC12OC3C4CC1N4C23,0.5192,73.19,-0.2198,0.0478,0.2675,859.7805,0.149338,27.297,-1748.8180097891,-1760.7607610771,-1770.83667309,-1625.008601562
CCC1N2CC1(O)C2C,1.5214,83.22,-0.2366,0.0731,0.3098,1270.5696,0.193475,36.483,-2006.8716734041,-2020.400767444,-2032.848663477,-1858.778921895
CC(C)(C)C(C)(C)C=O,2.4842,88.08,-0.2439,-0.0205,0.2234,1239.7121,0.224738,43.396,-2302.0682222381,-2317.1610687061,-2331.387952754,-2134.8207585041
O=CC12CN1CC2C#N,3.4312,70.94,-0.2702,-0.0549,0.2153,1074.4246,0.112403,28.739,-1547.339930105,-1555.709017638,-1564.005941636,-1444.858925279
CCNc1cc(on1)C,3.2437,80.93,-0.2123,0.0099,0.2223,1629.8776,0.158913,33.683,-1818.566890157,-1829.516294698,-1840.185202716,-1690.818607937
CN=c1c(cnc[nH]1)O,1.7966,79.33,-0.1991,-0.0229,0.1762,1139.8739,0.125871,30.355,-1597.085078571,-1606.261142678,-1615.151062681,-1487.326224363
CC1CC(C=O)=CC1O,3.5299,80.68,-0.2507,-0.0617,0.189,1336.2882,0.158277,33.786,-1878.1934228461,-1889.3135098351,-1899.9824178531,-1750.050437465
C1OC11CCC=CC1,1.7078,72.63,-0.2403,0.0281,0.2685,882.88,0.155345,27.603,-1762.817735579,-1774.443594822,-1784.520134344,-1642.129557118
O=CC1CCC(=O)OC1,2.5024,69.96,-0.268,-0.045,0.223,1334.31,0.135867,30.088,-1716.8288559871,-1726.635566639,-1736.118482647,-1601.939488195
C1CN2C3C4C(C23)N14,0.1759,66.05,-0.2135,0.0586,0.2721,674.0839,0.133404,23.214,-1528.661497211,-1539.272046892,-1548.162594404,-1420.625782717
C1CC1C1C2CC1OC2,1.733,82.37,-0.2292,0.088,0.3171,1248.5621,0.184864,30.673,-2012.12015868,-2026.0345432461,-2037.889443274,-1869.8048825341
CC1(CN1)C(=N)OC=O,3.3042,70.94,-0.2687,-0.0208,0.2479,1197.0752,0.134087,32.876,-1636.442443051,-1645.683140585,-1655.165429084,-1521.757015684
OC1CC2C3NC2C13O,3.2071,70.7,-0.2225,0.0602,0.2827,954.5231,0.149336,30.172,-1709.605599888,-1720.966650333,-1731.042562346,-1586.19842493
CC1C2C=CC(C#N)N12,4.0333,76.66,-0.2393,-0.0142,0.2252,995.1807,0.136916,29.971,-1732.4695178121,-1742.7023070751,-1752.185223083,-1616.3395647271
CC(=O)C(O)C1CC1O,2.4512,72.23,-0.2604,-0.0291,0.2313,1313.1921,0.156361,35.725,-1810.924458046,-1821.600896172,-1832.26980419,-1683.799919772
N=C1OC2C3OCC1C23,2.8994,67.89,-0.241,0.0176,0.2586,872.0171,0.127379,25.573,-1621.266765395,-1631.544735306,-1640.434655309,-1510.758037932
c1c(c([nH]n1)N)N(=O)=O,5.4935,66.43,-0.2384,-0.0657,0.1728,1031.9292,0.091104,27.496,-1256.151281254,-1263.084000686,-1270.194932674,-1165.545884253
N=C1OCC2CC1C=C2,3.2808,77.14,-0.2468,-0.0025,0.2443,938.0063,0.151476,27.93,-1814.663784177,-1826.353021829,-1836.428306333,-1691.347598024
C1CC1C12CC3C(C1)N23,1.6218,81.95,-0.2365,0.0804,0.3169,1095.8558,0.172832,29.992,-1933.7003589501,-1946.8454174821,-1958.106693996,-1797.7900671671
CC12OCC3(O)CC1C23,2.2176,74.46,-0.226,0.0678,0.2938,1015.1166,0.159146,31.889,-1844.800531411,-1856.776540676,-1867.445448694,-1715.1075988001
CC1C=CCNC1=O,3.5092,70.68,-0.2387,0.0135,0.2521,911.2822,0.143965,28.322,-1683.2439467981,-1693.5777650101,-1703.061308527,-1569.7758868911
CC1C2CC1C=CC=C2,0.5546,89.09,-0.2046,-0.0268,0.1779,1077.694,0.185593,31.663,-2092.1300662161,-2105.9904850081,-2117.845385036,-1949.534293547
C#CCOC1=NCCC1,1.0453,81.04,-0.2499,0.0293,0.2792,1595.6149,0.147351,32.138,-1790.193443213,-1800.620760266,-1810.696672279,-1668.992589899
OC1=NC=CC(=N)C=N1,0.9215,78.34,-0.234,-0.0816,0.1524,1074.7145,0.103184,27.126,-1465.4707134021,-1473.438195175,-1481.142123168,-1368.7433385971
CC12CC=CC1C1CC21,0.2203,85.82,-0.2355,0.028,0.2635,992.6112,0.184309,31.595,-2080.6052359221,-2094.5566435191,-2106.410916038,-1937.8701562551
O=C1OC2(CC2)C2CC12,4.3999,72.98,-0.2537,0.0102,0.2639,1036.3297,0.136814,28.812,-1748.6724277011,-1759.248464387,-1768.731380395,-1632.38936242
C#CC(=O)CCN1CC1,2.255,80.54,-0.2371,-0.0571,0.1799,1740.6157,0.144744,33.939,-1765.388012443,-1775.362895507,-1785.43880752,-1645.038061333
CCCC(C)(C)CC#C,0.6671,95.31,-0.2587,0.0513,0.31,1738.8573,0.225154,43.196,-2330.7033404351,-2345.6374271261,-2359.863683665,-2164.4636561551
N#CC1CN2CC2CN1,4.0105,76.15,-0.2308,0.019,0.2499,1172.4479,0.150679,29.856,-1737.3214174,-1748.4709973121,-1758.546909325,-1614.420014696
O=C1CCCC2NC2C1,2.3722,78.56,-0.236,-0.0117,0.2243,1138.3756,0.173711,31.179,-1931.7494334691,-1944.575717429,-1955.837621452,-1795.8686346091
NC1=NC(=[NH2+])[N-]C(F)=C1,2.9369,69.13,-0.2184,0.0038,0.2222,1110.9918,0.102968,29.705,-1441.932223303,-1449.606658373,-1457.310586366,-1344.891721507
CCC(=O)CC1(C)CO1,2.5627,79.12,-0.2403,-0.0123,0.228,1408.4677,0.179176,37.06,-1993.6149182701,-2005.801770559,-2017.656043078,-1853.370421824
CC1CC2CC2(O)C1O,2.7173,77.52,-0.2422,0.0635,0.3056,1139.9457,0.182177,35.7,-1982.167899092,-1995.1761606621,-2007.03106069,-1840.0741336231
Cc1ccoc1CCO,1.3348,79.06,-0.2098,0.0247,0.2345,1440.3095,0.158649,33.798,-1881.776499236,-1892.7359439211,-1903.4048519391,-1754.3714644391
C#Cc1c(ocn1)CO,1.3718,72.24,-0.2375,-0.0237,0.2138,1105.5474,0.10031,29.575,-1493.774506847,-1501.0793391161,-1508.7826396,-1398.4458496031
C1CC23NC2CCOC13,1.2047,78.04,-0.242,0.0777,0.3197,1013.2021,0.174076,29.94,-1906.8492488401,-1920.0608233261,-1931.322727349,-1770.305800476
COC1(C)C2CC2C1O,1.2409,77.9,-0.236,0.0786,0.3146,1096.4752,0.181217,35.92,-1962.5908733101,-1975.435355031,-1987.290255059,-1820.627629713
C1OC2COCC1O2,1.1868,59.02,-0.2433,0.0858,0.3291,704.6653,0.133704,23.605,-1534.501723474,-1545.00873417,-1553.899281682,-1425.952079109
CN(C)C(=O)C(O)C=O,5.8661,71.76,-0.2478,-0.0359,0.2119,1290.5709,0.144243,35.519,-1714.4819723271,-1723.94920061,-1734.025112623,-1593.82893437
CC1COCOC1C,1.7262,70.48,-0.2558,0.0831,0.3388,932.702,0.178182,30.704,-1844.3882579981,-1857.171243837,-1868.433775369,-1710.582003892
CC(C)C1CC=CCO1,1.0257,87.17,-0.2416,0.0255,0.2671,1333.6806,0.205831,36.153,-2174.091526742,-2188.5963972771,-2201.637289315,-2019.4965269751
COC(C)C(F)(F)F,1.9443,50.84,-0.2707,0.0813,0.352,921.658,0.113313,30.178,-1377.158234287,-1385.0410023451,-1393.3385538521,-1277.7507685431
c1c(c(cnn1)O)O,5.0222,58.93,-0.23,-0.0269,0.2031,796.8605,0.085132,24.354,-1249.293235393,-1255.944203284,-1262.462766776,-1167.432176307
CCCC(C#C)C(C)O,1.2353,88.06,-0.2576,0.0444,0.3021,1628.9857,0.202379,41.266,-2150.2857178091,-2163.6365992931,-2176.677491331,-1997.2011322051
CC1CC23CCC12CC3,0.1021,88.25,-0.2124,0.0794,0.2918,1078.79,0.206516,34.026,-2179.2540432851,-2194.4786666431,-2207.519558681,-2023.9455657851
OC1C[NH2+]CC1C([O-])=O,6.0142,67.23,-0.2584,0.0153,0.2736,1041.2915,0.150244,30.484,-1720.4012647241,-1731.4353829801,-1741.511294993,-1597.4634664981
CC1C(=O)C=CC11CN1,2.5395,79.36,-0.2398,-0.0495,0.1904,1105.2727,0.148329,31.149,-1808.1872637881,-1819.115333023,-1829.191245036,-1685.827401351
NC(=O)N1C=COC1=N,1.8596,65.35,-0.2181,0.0047,0.2228,1037.5121,0.10236,28.632,-1445.815248995,-1453.526079587,-1461.23000758,-1349.011318092
CC([NH3+])CC#CC([O-])=O,6.9031,79.36,-0.2559,-0.0308,0.2251,1936.7114,0.145877,36.014,-1750.8988296331,-1760.4081010191,-1770.4840130321,-1631.1845451401
OCC1OC2C(O)C2O1,2.7511,63.49,-0.235,0.0651,0.3002,975.6084,0.136066,30.096,-1610.7735598971,-1620.979993782,-1630.46290979,-1494.3562076901
Cc1c(c(oc1N)N)O,0.3562,73.75,-0.1722,0.0416,0.2138,1196.3807,0.134871,35.645,-1651.3275840401,-1660.222524115,-1669.705440123,-1536.143914527
CC(C=O)C(C)C1CC1,2.6674,86.22,-0.2414,-0.0136,0.2279,1407.8423,0.20314,38.489,-2165.4068021821,-2179.220785308,-2192.261049837,-2012.041720055
OC1CC2CC1C21CO1,2.9415,74.39,-0.2494,0.0812,0.3305,977.9662,0.161039,30.185,-1839.5959717651,-1851.896403183,-1862.565311201,-1709.753064503
CC1OC(=N)C2(C)CC12,3.0893,80.76,-0.2501,0.0306,0.2807,1135.5925,0.171346,33.529,-1942.268366836,-1954.60895883,-1965.870862853,-1806.639826594
O=C1CCC2(CN2)C=C1,3.5936,80.72,-0.2394,-0.0527,0.1867,1186.4848,0.149472,30.08,-1808.180988698,-1819.3738667311,-1829.449778744,-1685.5374921931
O=C1C2COCC1C=C2,1.8769,72.18,-0.2416,-0.0107,0.2309,890.0417,0.138499,27.464,-1748.6040292201,-1759.44738474,-1768.930300748,-1631.89363031
CNC(=N)C1(CO1)C#N,4.3121,71.83,-0.2433,-0.0211,0.2222,1218.811,0.123426,32.644,-1570.123526877,-1578.558502855,-1587.448422858,-1461.585177674
Cc1c(c(ncn1)F)O,1.9606,66.92,-0.2492,-0.0339,0.2154,1044.0039,0.100954,28.378,-1474.8789558391,-1482.488129973,-1490.192057966,-1378.6291153831
CC1CN1C1=NON=C1,4.2563,71.22,-0.2467,-0.0367,0.21,1130.0954,0.124399,28.546,-1534.83053819,-1544.191717452,-1553.081637455,-1425.343395379
N#CCNC1C2COC12,2.6434,71.16,-0.233,0.0223,0.2554,1123.444,0.136818,30.0,-1654.825319206,-1664.843500391,-1674.326416399,-1539.247574041
COC1(CC1)C(O)C=O,1.8975,72.07,-0.2513,-0.0351,0.2161,1172.0009,0.155974,35.269,-1796.8751590451,-1807.6400759401,-1818.3083564491,-1669.059733362
O=C1NC2C(N1)C2C#C,3.6427,70.42,-0.2305,0.0333,0.2637,963.097,0.113736,29.556,-1561.50594578,-1570.068933594,-1578.365230083,-1458.498460903
CCC1CC(C)C(C)O1,1.4348,89.26,-0.237,0.081,0.3181,1495.0394,0.228447,38.857,-2306.6973561311,-2322.4377918871,-2336.664675935,-2139.5979845211
O=C1CCOCC11CO1,2.701,68.67,-0.2494,-0.0324,0.217,1053.9486,0.136207,29.372,-1681.3902852121,-1691.631232092,-1701.1141481,-1565.425366994
CC1(C)C2CC3C2N13,1.571,73.87,-0.2331,0.0908,0.3239,805.1409,0.165864,29.091,-1789.8175653221,-1802.2140056171,-1812.883541144,-1662.18976483
CN1CC(O)CC1C=O,3.9782,76.4,-0.2183,-0.0306,0.1876,1117.4555,0.170477,33.873,-1877.599799332,-1889.658639785,-1900.920543808,-1742.312623986
CC(CO)OCC#C,2.079,70.89,-0.2577,0.0271,0.2848,1296.8855,0.150435,33.948,-1679.6840882411,-1689.626340837,-1699.702880359,-1561.494650618
CC(C#C)C(CO)C#C,1.1821,83.14,-0.2585,0.0366,0.2951,1383.6422,0.155379,38.531,-1867.1856599681,-1877.4705324781,-1888.139440496,-1740.2161164171
O=CC1C2CCC1C2=O,1.134,73.35,-0.2445,-0.0438,0.2007,1023.5472,0.136735,28.739,-1742.6150833241,-1752.9043483971,-1762.387264405,-1627.253201255
CC(C)COCCO,2.1833,76.02,-0.2605,0.0746,0.3351,1548.6626,0.198009,36.43,-1960.2847777351,-1973.34637757,-1985.794901112,-1815.8240483181
CC#CCn1cnnn1,6.7154,74.42,-0.2785,-0.0135,0.265,1522.9512,0.112473,28.993,-1487.6864145291,-1495.5271394841,-1503.824063482,-1387.318232506
CC1CCN1C(=O)C=O,2.9233,75.13,-0.2431,-0.0706,0.1725,1230.7606,0.146313,32.528,-1765.7965208021,-1775.984756926,-1786.060668939,-1644.442555292
CC1(CNC(N)=O)CO1,2.0498,73.13,-0.247,0.0563,0.3033,1509.9624,0.158177,35.895,-1779.02566554,-1789.692063522,-1800.36097154,-1651.517719267
N#CC1CC2=CCCC12,3.6793,82.26,-0.2412,0.0044,0.2457,1075.8859,0.149718,29.456,-1853.633975604,-1864.86889674,-1874.944808753,-1731.266583059
CC1C2CC=CC1CO2,1.4285,81.84,-0.2346,0.0211,0.2558,979.586,0.18558,31.108,-2052.2600268831,-2066.1681363591,-2078.022408878,-1909.3868952361
CNC(=O)N1CC1C#N,6.1571,71.93,-0.2623,0.0101,0.2724,1252.0496,0.123723,32.036,-1586.366597342,-1594.741959965,-1603.631879968,-1478.275034547
OC1(COC1=O)C1CC1,3.0255,67.36,-0.2675,-0.0091,0.2585,1030.315,0.134999,31.453,-1686.329408551,-1696.10035119,-1705.583267198,-1570.902265546
CC12OCC1(O)C2O,2.5659,61.18,-0.2211,0.0442,0.2653,833.1316,0.128403,30.224,-1499.5883777321,-1508.7889146901,-1517.678834693,-1392.228490431
CC1(C)C(C#C)C1C#N,4.2211,83.8,-0.2599,0.0111,0.271,1178.0641,0.144917,35.858,-1839.6323672871,-1849.5419894151,-1859.617901428,-1718.4177087751
CC12CC3(C)CC1C23O,1.1414,83.09,-0.2269,0.0683,0.2952,1090.091,0.181318,35.363,-2012.0831356491,-2025.1127325251,-2036.967005044,-1870.022628157
COC1C2OC2C1(C)C,2.2056,78.81,-0.2427,0.0751,0.3178,1168.6148,0.179588,35.937,-1957.636689755,-1970.239580511,-1982.094480539,-1816.2281641141
CC1CC(=O)NCC=C1,3.5361,80.54,-0.2362,0.0099,0.2461,1130.2877,0.17274,33.223,-1954.709987779,-1967.006654143,-1978.268558166,-1819.5577268681
OC1CN(C=O)C(=O)C1,6.1805,67.01,-0.2473,-0.0311,0.2162,1131.1974,0.124123,30.259,-1610.118440501,-1619.079269021,-1627.968561515,-1501.118244674
CC1(CO)C=CC2OC12,2.7635,75.39,-0.2439,0.0027,0.2466,1102.9248,0.158474,33.141,-1848.4601638991,-1859.935420982,-1870.604329,-1719.590523096
CCC1OCCN2CC12,0.4866,82.19,-0.2184,0.0877,0.3061,1261.979,0.19573,33.458,-2037.3748858941,-2051.494465903,-2063.942361936,-1888.6765882001
C#CCOc1c[nH]cn1,3.0844,74.61,-0.2014,0.0263,0.2278,1472.3335,0.112615,30.034,-1555.8991528651,-1564.030414487,-1572.327338485,-1454.056324692
CC(O)C1OCCC1O,2.2227,74.52,-0.2484,0.0574,0.3057,1251.8539,0.182534,35.336,-1938.9620219151,-1951.7782657311,-1963.6331657591,-1797.320062926
c1nc(nnn1)OC=O,1.7747,60.86,-0.2776,-0.1118,0.1658,1163.5913,0.065302,24.13,-1160.2653960181,-1165.555296888,-1171.4802368661,-1083.5794036551
CC1C(OC1(C)C)(C)C,1.5474,88.39,-0.2359,0.0722,0.3081,1253.1247,0.225293,42.133,-2298.327641089,-2313.6633335401,-2327.890217588,-2130.8072109401
CC1C2C3C4N3C2C14C,2.0109,80.26,-0.2245,0.0791,0.3036,963.0247,0.171737,30.767,-1930.708396038,-1943.75305313,-1955.014329644,-1794.4435616701
CCC1C(O)C2CC12C,1.3633,85.73,-0.2424,0.0606,0.303,1287.0676,0.204513,37.829,-2151.0544163341,-2165.2543174951,-2178.294582024,-1996.684692298
O=CC12CCC1C2C#C,2.7819,81.07,-0.2489,-0.0352,0.2137,1131.0964,0.134358,31.726,-1757.01264982,-1766.824380544,-1776.306669043,-1641.8854561171
[O-]C(=O)C1C2CC[NH2+]C12,6.5506,71.27,-0.241,0.0247,0.2657,1059.7851,0.150753,28.903,-1765.5894428321,-1776.962415948,-1787.038327961,-1642.5851286521
C1CC(C1)OC(=O)C#N,4.5666,71.85,-0.3126,-0.0674,0.2452,1432.739,0.123807,30.076,-1639.3584773741,-1648.214511891,-1657.104431894,-1531.302682592
CC1CC2OC(C1)C=C2,1.5728,81.55,-0.2346,0.0128,0.2473,1059.2835,0.185457,31.12,-2049.9476562181,-2063.9348318281,-2075.789731856,-1907.0142837071
CC1C2(O)CCC12C#C,1.3908,84.76,-0.2115,0.041,0.2524,1144.5796,0.156683,35.999,-1876.208611879,-1887.164919019,-1897.833199528,-1748.054331336
CCCCCC(O)C#C,1.267,89.55,-0.2635,0.0339,0.2974,2334.5566,0.202546,40.81,-2146.2545999931,-2159.5151201811,-2172.556012219,-1993.8107010781
C(C=O)OC(=N)NC=O,3.6079,66.44,-0.2608,-0.0516,0.2092,1771.4296,0.109587,31.674,-1477.9198644531,-1485.17575102,-1493.472675018,-1377.566115137
O=C1CC=CC1N1CC1,2.3872,78.3,-0.2333,-0.023,0.2103,1167.4217,0.147484,30.367,-1794.4529743051,-1805.3766509771,-1815.45256299,-1672.6095517751
C(=O)NC(=O)N,6.1119,41.58,-0.2548,-0.0128,0.242,566.0758,0.073232,20.96,-973.554485631,-978.545692217,-983.879518717,-909.776353398
COC1C2OC2C1C#C,2.7167,74.59,-0.2402,0.0387,0.2789,1093.5952,0.133333,32.076,-1676.3400927801,-1685.990553691,-1695.473469699,-1561.214154095
CCC1(O)CC=CC1,1.3844,75.25,-0.2374,0.0307,0.2681,1000.4762,0.176642,32.382,-1899.147830883,-1911.6496926901,-1922.911596713,-1766.077017325
CC1CC2CC(C1)O2,1.5997,73.06,-0.2342,0.0802,0.3144,873.8027,0.179666,28.532,-1886.130156678,-1899.4440151311,-1910.706546663,-1752.198400772
CCC1=CC(C)CC1O,1.3522,88.91,-0.2354,0.0219,0.2574,1452.7656,0.205293,37.669,-2179.405900463,-2193.5286180171,-2206.569510055,-2025.6624304091
CC1COC1(C#N)C#N,5.1456,70.1,-0.3083,-0.0471,0.2611,1068.437,0.111345,30.892,-1560.1084832371,-1567.920970287,-1576.217894285,-1458.3390736171
COC1OCC(CO)=C1,0.7065,74.84,-0.2527,0.009,0.2616,1473.6912,0.158077,33.551,-1804.4730380171,-1815.450052954,-1826.118960972,-1676.562858475
CCC#CC1OC1CC,1.9955,90.42,-0.2429,0.0309,0.2738,2017.736,0.180046,37.162,-2015.6260514631,-2027.6246510521,-2039.478923571,-1876.4803232761
C1OC23C1CC1C2OC31,3.348,71.02,-0.229,0.0572,0.2862,896.1764,0.137367,26.336,-1661.878520366,-1673.079556016,-1682.562472024,-1544.7589855881
CC(=NO)CCO,0.8991,60.51,-0.2419,0.0103,0.2523,1051.1719,0.134383,29.947,-1423.787173059,-1432.555983825,-1441.447158846,-1319.970829081
OC1C2CC3(CCC13)C2,1.2988,82.6,-0.2538,0.0789,0.3327,1037.4455,0.185182,31.138,-2007.725713153,-2021.8095251491,-2033.664425177,-1864.6555436801
CC(O)CC(C)(C)O,2.0767,74.63,-0.2523,0.0643,0.3167,1209.7325,0.196642,39.023,-1965.9524390231,-1978.96258312,-1991.411106662,-1820.569898885
CC(=O)CN1C2CCC12,2.8989,79.58,-0.2355,-0.0082,0.2273,1346.2584,0.16951,33.257,-1906.275705614,-1918.380981733,-1929.642258247,-1772.134361702
COC1OCCC2NC12,1.4367,74.75,-0.2412,0.0694,0.3106,1091.4264,0.172385,31.886,-1851.1421373651,-1863.623291375,-1874.885195398,-1715.453983768
CC12C3COC1C(O)C23,0.498,74.51,-0.2272,0.0768,0.304,1014.3975,0.159934,31.27,-1842.8427033311,-1854.754079169,-1865.422359678,-1713.4365423331
CC1CCC=CCC1O,1.6651,86.3,-0.243,0.01,0.253,1207.5862,0.207255,36.082,-2174.459247016,-2189.1737055571,-2202.214597595,-2019.3534549231
O=C1COC2C(C#N)C12,4.3265,65.85,-0.2635,-0.0481,0.2153,953.5706,0.101191,27.141,-1505.832092282,-1513.6728172371,-1521.37674523,-1409.65504287
CC1(CN1)C(=O)OC=N,1.7788,72.94,-0.2611,-0.0287,0.2324,1345.1506,0.134554,32.645,-1641.3803113721,-1650.716390274,-1660.199306282,-1526.521064012
CCC#Cc1nc[nH]n1,1.9059,84.2,-0.2317,-0.0088,0.2229,1765.8093,0.125859,29.907,-1631.709770173,-1640.575844834,-1649.465137328,-1523.8089701141
CC1(CN2CCC12)C#N,4.6082,79.18,-0.2294,0.0293,0.2587,1122.8043,0.160112,31.695,-1846.2199567691,-1857.87844648,-1868.547354498,-1717.408674303
CC(O)C1(CO1)C1CN1,1.2127,73.88,-0.2491,0.0693,0.3184,1176.7865,0.170206,34.817,-1843.0384861391,-1855.060303561,-1866.322207584,-1707.750055775
O=CC1OCC(=O)O1,2.1764,51.96,-0.2752,-0.0595,0.2157,940.3735,0.082436,23.959,-1254.8372774081,-1261.0458514541,-1267.5644149461,-1174.5362056961
COC1C(C)OC1C#N,4.3645,72.57,-0.2745,0.0001,0.2746,1153.4528,0.145747,33.29,-1738.7408427581,-1748.783496794,-1758.859408807,-1617.6134079971
CN1C2C3C1C2C3(C)O,1.4828,79.55,-0.2094,0.0715,0.2809,1164.4049,0.169212,33.685,-1862.8426701791,-1875.328216752,-1886.590120775,-1726.8369970281
FC1=NC(=N)N=C(F)O1,2.8807,52.73,-0.2821,-0.046,0.2361,1004.2987,0.053918,23.492,-1082.862788377,-1087.6688798081,-1093.0008237811,-1012.342071939
O=C1CC2CN2C1C#N,5.0753,68.84,-0.2546,-0.052,0.2026,1008.0635,0.113101,28.027,-1566.510330055,-1575.1385788051,-1583.435502803,-1463.7833417011
COC1C2NC1C(C)=C2,2.1295,81.73,-0.2082,0.0139,0.222,1263.2446,0.17108,32.694,-1889.503645062,-1901.864944853,-1913.126848876,-1754.175681631
CCN=C(C=O)N1CC1,2.0408,82.31,-0.235,-0.072,0.163,1334.072,0.157303,34.151,-1798.236853575,-1809.074561514,-1819.743469532,-1670.405112658
CCCc1cnc(o1)C,1.8531,83.41,-0.2232,0.0131,0.2363,1622.6834,0.170711,33.803,-1962.3179068951,-1974.1483340721,-1985.410238095,-1828.1439325151
CC#CC1OC2COC12,0.5332,77.46,-0.2381,0.022,0.26,1326.4871,0.134643,30.482,-1688.5489078841,-1698.218821574,-1707.701110073,-1574.660416947
CCC1(C)C2OC1C2O,1.6047,78.94,-0.2411,0.0599,0.301,1204.9534,0.18043,36.021,-1939.26008869,-1951.9853437011,-1963.840243729,-1797.810774964
OC1C2CCOC2C1=O,1.993,66.94,-0.2382,-0.0439,0.1943,977.1399,0.136534,29.512,-1684.6470569221,-1694.825880411,-1704.308796419,-1568.7743825271
CC12C3C1C1CC3C21O,1.3856,78.63,-0.2245,0.071,0.2955,962.1744,0.159455,30.973,-1870.4305090071,-1882.5652780491,-1893.234186067,-1740.9032387721
CC12OCC(C=C1)C2O,1.6371,74.82,-0.2324,-0.0022,0.2302,949.1397,0.160148,31.575,-1861.8668936841,-1873.934519263,-1884.603427281,-1732.074187142
CC(=O)C1CC(O)C1,4.008,68.26,-0.2447,-0.0281,0.2165,979.8286,0.152921,30.442,-1719.078475752,-1729.924341308,-1740.00088083,-1599.537383743
CC12CC1C=CC21CO1,1.7688,80.77,-0.2348,0.0038,0.2385,1008.9901,0.159318,31.547,-1901.3679577251,-1913.3251417201,-1923.994049738,-1772.111143869
CC#CCn1ccnn1,5.1923,78.96,-0.2557,0.0015,0.2572,1548.0909,0.124487,29.936,-1610.538244022,-1619.227361145,-1628.117281148,-1503.45508819
CC(O)(C#N)C#CC#C,3.334,84.72,-0.2691,-0.0471,0.222,1509.6544,0.097204,34.499,-1517.79994393,-1524.20053573,-1531.904463723,-1423.382429754
NC1=NC2C3CC2(C3)O1,1.5073,73.43,-0.2281,0.0461,0.2743,986.5811,0.138655,28.211,-1648.523873828,-1659.438137865,-1668.921053873,-1531.231774075
OCC1OCOCC=C1,2.439,74.39,-0.2524,0.0062,0.2586,1287.0603,0.159995,31.985,-1801.2237964151,-1812.751136745,-1823.420044763,-1672.632142099
C1C(=O)NCC12COC2,2.7327,71.57,-0.2447,0.0265,0.2711,1186.7785,0.149333,29.657,-1763.9629395041,-1774.983252562,-1785.059164575,-1641.7386190111
CC1(CC#N)OC1CO,3.4958,72.86,-0.2768,0.023,0.2998,1503.8032,0.145218,34.872,-1745.719370347,-1755.537376161,-1765.612660665,-1624.8661570191
CCC(C#C)C(O)CO,2.1792,80.77,-0.2583,0.04,0.2984,1532.7417,0.179418,39.604,-1964.1427030671,-1976.0076432391,-1987.862543267,-1823.8593010631
Cc1c(c[nH]n1)OC=O,3.6893,69.17,-0.2498,-0.0043,0.2455,1258.0558,0.112504,29.565,-1538.816475358,-1546.813450054,-1555.110374052,-1437.041418157
CC(C)(CO)C#CC#N,5.0695,87.05,-0.2821,-0.0371,0.245,1669.0886,0.145003,36.98,-1795.6163759911,-1805.044698716,-1815.120610729,-1675.088839834
CC1=CC2(CO2)CCC1,2.0693,86.98,-0.2317,0.0147,0.2464,1260.8589,0.183199,33.426,-2045.2827543121,-2058.6097904541,-2070.464690482,-1903.2975479001
CC(NCC#N)C(N)=O,6.5211,73.84,-0.2411,0.013,0.2541,1597.4435,0.146623,35.846,-1724.215264426,-1733.784149167,-1743.86006118,-1603.508888204
Cn1ccnc1OC,2.4227,67.33,-0.1974,0.048,0.2454,927.8295,0.13145,28.072,-1559.4985444891,-1568.6388405831,-1577.528760586,-1452.956301415
Cc1ccc(c(c1)O)N,1.3727,85.47,-0.1843,0.0143,0.1987,1246.2208,0.148514,33.806,-1848.8441994071,-1859.311677036,-1869.387589049,-1727.0622727591
Cn1cc(cc1OC)N,1.3076,81.15,-0.1598,0.0671,0.2269,1311.5065,0.15905,35.492,-1823.778979911,-1834.4403578211,-1845.109265839,-1695.936571341
CC1(C(=NO)CO1)C,1.0785,68.31,-0.2459,0.001,0.2469,986.2809,0.139181,31.893,-1565.5452212131,-1575.164306674,-1584.647850191,-1452.224625921
CC1COC(C)C1(C)O,1.6006,80.64,-0.2425,0.0701,0.3127,1136.1407,0.204202,38.636,-2121.0632511881,-2135.2562497501,-2148.297141788,-1966.172067173
COCC(=O)C(O)C#C,3.7684,71.71,-0.2613,-0.0369,0.2245,1499.2317,0.131099,35.463,-1656.1449706331,-1664.798319743,-1674.281235751,-1542.738406608
CC12CC(CO1)OC2=N,3.1919,72.44,-0.2511,0.0219,0.273,941.4553,0.149305,29.684,-1764.6914774531,-1776.053782916,-1786.12906742,-1641.2849300041
CCC1(COC1=N)NC,1.5209,79.48,-0.228,0.0268,0.2548,1173.3673,0.182133,36.209,-1933.283692974,-1945.763591966,-1957.6184919941,-1791.771000839
CCCNc1cc[nH]n1,1.3708,83.07,-0.189,0.0355,0.2245,1789.8326,0.172712,33.821,-1891.861196375,-1903.790142465,-1915.052046488,-1757.315736667
c1c(cncc1F)C#N,2.7328,70.98,-0.2822,-0.0769,0.2054,1152.0742,0.079133,25.076,-1401.281562774,-1407.711019988,-1414.228328462,-1318.0713593381
CN1C2C3C2N2CC1C32,1.195,77.25,-0.1819,0.0751,0.257,883.4194,0.162234,27.711,-1812.902366414,-1825.701667487,-1836.370575505,-1682.396809648
c1c(n[nH]n1)N=CN,3.3815,67.04,-0.2113,-0.0096,0.2017,1056.6052,0.098377,25.294,-1261.58174414,-1268.67887093,-1275.790430427,-1173.57360689
CCC1COC1,1.9413,56.22,-0.2416,0.0778,0.3194,675.7455,0.143134,23.307,-1451.513658224,-1461.51238663,-1470.40418916,-1349.107326969
OCC1OCCN=CO1,1.7378,70.08,-0.2512,0.0087,0.2598,1180.119,0.148364,31.109,-1695.0492736151,-1705.755204664,-1715.831116677,-1572.688783669
CC1(NC1C1CN1)C#C,2.2652,83.55,-0.2356,0.0311,0.2666,1318.8758,0.158617,34.634,-1811.839366168,-1822.9625907021,-1833.63149872,-1683.3983140121
CC(C1CCC1)C(C)=O,2.423,86.02,-0.2374,-0.0084,0.229,1444.0171,0.203954,37.504,-2175.2743812071,-2189.2144936421,-2202.25538568,-2022.1559101171
CN1C2CC1C(=O)OC2,4.9226,71.81,-0.2257,0.0118,0.2375,1023.8908,0.14921,29.481,-1751.4855505481,-1762.732394355,-1772.808306368,-1628.3425568791
C#CC1=CCOCOC1,1.8747,80.42,-0.236,-0.0272,0.2088,1245.1463,0.135722,31.113,-1710.1138821781,-1719.9877362931,-1729.470652301,-1594.9860609661
CC1C(OC1=N)C#N,3.0243,64.27,-0.2899,-0.0136,0.2763,967.6324,0.106938,27.069,-1420.7701097871,-1428.443917348,-1436.147845341,-1326.996419845
CC(CC=O)(C=O)C#N,2.1725,70.33,-0.2689,-0.0638,0.205,1224.7386,0.119929,33.743,-1641.867258356,-1649.780146846,-1658.6700668491,-1535.0074957281
COC1CNC1=O,2.6694,54.88,-0.2332,0.0234,0.2566,736.4831,0.113228,24.778,-1326.532063185,-1334.47946467,-1342.184647681,-1234.738791647
CC(C#C)C1(CN1)C#C,1.7103,84.07,-0.2458,0.0282,0.274,1197.9592,0.144706,36.197,-1791.747783006,-1801.7276861421,-1811.803598155,-1670.5205743141
CC1(C#C)C2CCC1O2,1.9415,80.73,-0.251,0.0532,0.3042,1051.5415,0.159023,32.596,-1879.0010269291,-1890.7944310751,-1901.463339093,-1749.8897951611
CNC(=O)COCC=O,3.38,71.19,-0.2515,-0.0423,0.2092,1831.6639,0.144271,34.865,-1713.8463057101,-1723.213760062,-1733.289672075,-1594.405615141
COC(=O)CC(O)CO,2.0699,69.1,-0.2686,0.0035,0.2722,1558.2871,0.156716,36.483,-1775.1658576811,-1785.4607703351,-1796.1296783531,-1648.154271027
CCC1C2CCC2C1=O,2.7412,82.44,-0.2316,-0.0179,0.2138,1228.5046,0.182458,33.373,-2037.932113886,-2051.0275992071,-2062.882499235,-1896.7281561791
CCCC(CC)C(N)=O,3.3538,85.94,-0.2383,0.0354,0.2737,1606.7298,0.215587,41.323,-2208.4765099061,-2222.4172498501,-2236.051137893,-2049.3603077941
C1OC2C3OC22C1NC32,2.0079,70.49,-0.2269,-0.0192,0.2077,927.4272,0.126076,27.762,-1612.5318401151,-1622.21744153,-1631.107361533,-1502.774868434
COCC1(COC1)C=O,3.7234,72.62,-0.2511,-0.03,0.2211,1332.2515,0.156652,33.484,-1789.8514508081,-1800.5467142041,-1811.2156222221,-1662.8643370051
O=CN1C2CC=CCC12,3.6693,77.07,-0.245,0.0105,0.2554,987.6498,0.14936,29.385,-1808.878778706,-1820.0427913251,-1830.118703338,-1686.2710502141
c1cc(oc(=O)c1)C=O,6.0123,73.33,-0.2576,-0.1035,0.1541,1118.3294,0.089336,26.373,-1476.7916032711,-1483.82033158,-1490.931263568,-1387.3119574161
CC1=C(C)N=CC(=N)O1,2.3152,83.52,-0.2183,-0.0637,0.1546,1176.172,0.135384,31.737,-1710.5249005731,-1720.1458685611,-1729.628784569,-1595.3035805201
c1c(n[nH]n1)C(=O)CO,4.1254,65.11,-0.2567,-0.0536,0.2031,1280.0494,0.101819,28.153,-1406.506202708,-1413.863745733,-1421.567673726,-1310.575764333
O=CC1C2CC3C(C2)N13,2.3994,73.56,-0.2514,-0.0267,0.2247,965.8306,0.15016,27.332,-1803.334109182,-1815.037152032,-1825.113064045,-1680.243826269
ON=C1CCC1(O)C=O,2.4546,70.67,-0.2542,-0.0452,0.209,1191.2186,0.121479,32.587,-1542.836925521,-1551.467056798,-1560.356976801,-1434.134796469
O=CC1CC2OC2CO1,3.1469,68.17,-0.2597,-0.0334,0.2263,1163.1139,0.135542,29.128,-1677.9691061441,-1688.1454195971,-1697.628335605,-1562.319197444
C1NC11CC2CC3C1N23,2.0476,77.64,-0.2281,0.0735,0.3016,980.2893,0.162662,28.241,-1827.469987849,-1840.1111566541,-1850.780064672,-1697.2988933801
CC#CCOC1CC1C,1.3907,87.29,-0.2402,0.041,0.2812,1678.5969,0.179547,37.388,-2007.480984643,-2019.395498026,-2031.249770545,-1868.718036946
CC1NC(=O)COC1=O,2.6894,65.6,-0.2616,-0.0062,0.2554,1095.7444,0.124799,30.245,-1618.154320755,-1627.133347036,-1636.023267039,-1509.244486224
N=C(C=O)N1C2CC1C2,3.4463,76.09,-0.2367,-0.0621,0.1746,1082.6663,0.136252,29.18,-1647.919582661,-1658.1925325,-1667.675448508,-1531.895051088
CC1CC(C)C1C,0.1391,74.19,-0.2775,0.08,0.3575,874.545,0.194624,31.376,-1917.602870573,-1931.114394361,-1942.970549407,-1780.005834598
CC1=CC2CN2C1C=O,2.104,77.86,-0.2235,-0.0328,0.1907,1087.4012,0.146826,31.107,-1794.617381663,-1805.3942212291,-1815.469505733,-1672.6264945181
CC1C2CCC1(C)OC2,1.5229,83.88,-0.2319,0.0773,0.3091,1051.5647,0.20756,34.387,-2181.0468364981,-2196.1836085961,-2209.224500634,-2025.2633346851
C(C=O)n1nc(nn1)N,2.3468,65.93,-0.2408,-0.0465,0.1943,1334.1346,0.101127,28.621,-1348.952959755,-1356.231436646,-1363.935364639,-1253.076487154
COC1(CC2CC12)C#C,0.9845,81.46,-0.2482,0.0376,0.2858,1122.2343,0.157307,34.105,-1863.74565563,-1875.058387882,-1885.726668391,-1735.329076325
[NH3+]C1(CC1)C([O-])=O,5.3705,53.21,-0.2485,0.0216,0.2701,689.43,0.114014,25.51,-1339.2554356691,-1347.3948549081,-1355.100037919,-1247.1019739651
CC(=O)NC(=N)C=O,3.918,62.59,-0.2671,-0.0777,0.1894,1076.6138,0.105545,28.731,-1392.251080755,-1399.298006825,-1407.001934818,-1299.830927726
OC1C2C3C1C(=O)C23O,2.4876,65.53,-0.2367,-0.0007,0.236,1015.7207,0.111115,29.89,-1529.3184991341,-1537.760377711,-1546.057301709,-1426.392590427
OCC12OCC1CC=C2,2.6415,75.71,-0.2458,0.0103,0.2561,1079.6548,0.160428,30.913,-1855.273656621,-1867.139224302,-1877.80813232,-1726.2910641981
FC1=NC(=N)ON=N1,1.1866,49.62,-0.2958,-0.1308,0.1649,765.7073,0.047305,21.294,-898.645598756,-902.84739902,-907.586974497,-836.784506518
C1C2NC3=C(C=NN3)C12,3.1489,74.04,-0.1895,0.0384,0.228,973.1515,0.129165,26.448,-1621.6846863891,-1631.886727711,-1640.776647714,-1510.9626058661
c1c(c[nH]c1N)N,1.9695,60.5,-0.1637,0.0612,0.225,757.9357,0.115518,26.699,-1341.648127486,-1349.574193665,-1357.279376676,-1249.352848748
CCC1(CO)CC2OC12,0.9551,77.27,-0.252,0.055,0.307,1197.8491,0.181032,35.496,-1958.8904527371,-1971.638925581,-1983.493825609,-1817.48569215
O=CC#CC1=NCCN1,3.22,84.97,-0.2359,-0.0875,0.1484,1736.3666,0.113063,29.273,-1554.479727507,-1562.442816717,-1570.739113206,-1453.2091875421
CN1C(=O)CC12CC2,3.6543,70.55,-0.2285,0.0386,0.2671,934.6773,0.141605,29.214,-1655.474163512,-1665.59086361,-1675.074407127,-1542.039361582
OCC#CCCOC=N,3.8145,81.56,-0.2545,0.0197,0.2743,2546.6111,0.144851,35.443,-1721.2885624501,-1730.4225834541,-1740.498495467,-1603.2654147121
O=C1C2CCC1C21CC1,2.966,79.6,-0.2303,-0.0018,0.2285,1018.5663,0.160832,30.051,-1905.5289699041,-1917.737157499,-1928.406065517,-1776.1717546081
OCC1C2CC1(N2)C=O,2.6451,73.12,-0.2464,-0.0553,0.1911,1090.1672,0.148174,30.8,-1703.9919043741,-1714.9268762081,-1725.002788221,-1581.3835483731
CC1NCC2=C1N=CO2,1.7781,74.1,-0.2188,0.0025,0.2213,1062.1054,0.138781,28.39,-1699.907448293,-1710.324097693,-1719.807013701,-1583.6036752151
O=COCC12CC1CO2,5.3419,70.2,-0.2518,0.0103,0.2621,1318.1266,0.13469,30.178,-1667.3403587021,-1677.1539719531,-1686.636887961,-1552.543234733
OC1COCCNC1=O,2.0478,68.59,-0.2394,0.0133,0.2526,1060.0825,0.149248,31.753,-1712.5159866301,-1723.226937751,-1733.302849764,-1589.935868534
CC1C2N(C)C1C2=O,2.1332,70.15,-0.2442,0.0041,0.2483,894.8517,0.141213,29.002,-1614.590069635,-1624.90318005,-1634.386723567,-1500.628160145
CC12CN1C(=O)N1CC21,4.9459,71.49,-0.2451,-0.0064,0.2387,975.6261,0.136726,29.246,-1675.6278700651,-1686.0746398971,-1695.557555905,-1558.959514258
OC1C2CC3C(O)C2C13,2.3144,74.12,-0.2439,0.0711,0.315,1046.4453,0.161182,30.443,-1834.9273048051,-1847.180045539,-1857.848953557,-1705.091300142
Cc1c(cnc(=O)[nH]1)O,5.7279,73.3,-0.2123,-0.0571,0.1552,1131.3781,0.112779,30.32,-1555.9236257161,-1563.951348353,-1572.248272351,-1453.854266794
C1CC=C(C1)NC=O,3.0311,74.82,-0.2122,-0.0004,0.2118,1069.8486,0.143977,27.836,-1680.14279732,-1690.470340442,-1699.953883959,-1566.849184915
Cc1c(c(=O)ocn1)N,2.8314,73.23,-0.2145,-0.0475,0.167,1059.8718,0.113189,30.101,-1557.6624531551,-1565.924236649,-1574.221160647,-1454.76666488
c1c(nn(n1)C=O)O,3.7219,57.22,-0.2645,-0.0649,0.1996,913.2607,0.073385,22.736,-1136.94590656,-1142.750992319,-1148.676559806,-1061.675574501
C1COC(O1)CCCO,1.121,76.04,-0.2543,0.0807,0.335,1870.9,0.182061,34.37,-1933.3784468331,-1945.781162218,-1957.636062246,-1793.629682497
CC(O)C1CC1OC=O,5.3223,73.05,-0.2691,0.0108,0.2799,1349.0184,0.156443,35.271,-1812.5051532171,-1823.1985340861,-1833.867442104,-1684.941986152
c1c(ncoc1=O)C=O,2.7871,65.21,-0.2818,-0.1152,0.1667,1121.0558,0.077623,25.475,-1364.1662879511,-1370.3616843081,-1376.8796202911,-1281.0495833561
CC1OC1(C)C(C)(C)C,1.6447,88.42,-0.2531,0.0787,0.3317,1319.6861,0.225249,42.596,-2289.3787352401,-2304.611516215,-2318.838400263,-2122.064755552
CC1(C#N)C2C3CN3C12,3.9863,77.07,-0.2461,0.011,0.2571,1079.7371,0.136083,30.355,-1684.548538009,-1694.763129511,-1704.246045519,-1568.451215392
NC(=O)C1C2CC1C2O,3.8918,72.81,-0.2368,0.0277,0.2645,1182.6593,0.147825,32.535,-1734.680232019,-1745.228658309,-1755.304570322,-1612.937838438
CC1=C(CC2(C1)CC2)C,0.3438,93.59,-0.2158,0.0387,0.2545,1366.777,0.205139,36.557,-2227.073994139,-2241.5368215711,-2254.577713609,-2072.8950328391
CC12CC1NC(C2)C#N,4.105,79.73,-0.2309,0.0221,0.253,1243.8496,0.161066,32.111,-1867.491256851,-1879.1886521201,-1889.857560138,-1738.3831626281
CC1OC=NC11CCC1,1.5999,79.09,-0.2392,0.0266,0.2658,1103.8717,0.172111,31.685,-1934.575106496,-1947.198705049,-1958.460609072,-1799.11222863
CC12C3CN1C(=O)C2O3,4.0392,68.55,-0.2341,-0.0257,0.2084,905.9445,0.124482,27.792,-1596.159502796,-1605.9116201651,-1614.8015401681,-1486.063048746
CCCc1c[nH]nc1,2.2175,73.82,-0.2316,0.0268,0.2583,1265.2652,0.155873,28.999,-1734.082215942,-1745.0517007711,-1755.128240293,-1614.5637142571
C1COC(O1)C#CCO,2.4292,72.67,-0.2567,0.0165,0.2733,1636.073,0.135379,31.484,-1654.5090546701,-1663.746614659,-1673.229530667,-1541.583790048
c1c2c(c[nH]1)C=CCC2,1.9644,87.0,-0.1876,0.0122,0.1998,1079.8858,0.151961,28.887,-1890.117348864,-1901.70995013,-1911.785862143,-1767.011378226
OC1C2C3CC1C=CC23,0.8957,78.01,-0.2213,0.0204,0.2417,916.6919,0.163066,28.901,-1921.2311276111,-1933.9061819021,-1944.57508992,-1791.134079204
NC(=O)C1(N)COC1=O,1.7223,61.37,-0.2492,-0.0158,0.2333,1017.401,0.112806,31.497,-1491.724434944,-1499.544452102,-1507.8413761,-1389.464940795
CC(C)OC=O,4.1216,51.48,-0.2748,0.0115,0.2863,712.2912,0.117552,24.383,-1307.50912785,-1315.3969159801,-1323.1027265,-1218.787512867
CC1CC2(CO)OC12C,2.1445,78.99,-0.2484,0.0746,0.323,1279.2257,0.180246,36.615,-1971.0045139821,-1983.5057482801,-1995.360648308,-1829.794281185
OCCCC1NC1C=O,2.4526,78.0,-0.2487,-0.0269,0.2218,2012.6058,0.16917,35.511,-1859.557033055,-1870.9569890581,-1882.218893081,-1725.9622494821
C1OC1C1C2C3CC1N23,2.0337,74.61,-0.246,0.0735,0.3195,1144.1666,0.149265,27.734,-1744.306847588,-1755.849875643,-1765.925787656,-1621.6068752731
CN=C1OCC2(C)NC12,3.5428,80.14,-0.234,0.0226,0.2566,1263.022,0.159454,32.629,-1810.047200464,-1821.405740873,-1832.074021382,-1681.252860741
CNC1=CC(=O)CNC1,6.159,83.55,-0.2079,-0.0138,0.1941,1320.2671,0.160869,33.17,-1830.514034008,-1841.7897432291,-1852.458651247,-1701.789975293
CC1C=CC2(O)CCC12,1.1736,83.33,-0.244,0.0144,0.2585,1113.3445,0.182712,34.186,-2040.5199610021,-2053.727770434,-2065.582670462,-1898.517811847
C1CC12CC(=O)N2,3.7355,58.95,-0.2402,0.0366,0.2768,740.9905,0.113406,24.278,-1378.044276995,-1386.435327343,-1394.140510354,-1285.85379226
O=C1NCC2C(C#N)C12,5.3624,69.2,-0.2573,0.001,0.2583,965.6205,0.115006,27.827,-1592.4346093721,-1601.1111763151,-1609.408100313,-1489.485482832
N#CC1(C#N)C2CNC12,6.1392,71.42,-0.2595,-0.013,0.2465,1031.6513,0.101694,28.395,-1480.624428243,-1488.252427647,-1495.95635564,-1384.385882949
NC(=O)C1CCN1C=O,6.965,70.99,-0.2385,0.0079,0.2464,1196.547,0.135676,32.204,-1663.7899127801,-1673.0249627331,-1682.507878741,-1549.529309006
C#CC12CC3OC1C3N2,1.6445,75.01,-0.2358,0.0279,0.2637,960.5811,0.125405,27.792,-1616.9513860021,-1626.971449714,-1635.861369717,-1506.822301484
CC1N2C3C4CCC13C24,1.9129,82.57,-0.2178,0.0875,0.3053,1012.293,0.172992,29.347,-1913.931942923,-1927.30604224,-1938.567946263,-1777.371551816
N#CC12CCC1=CCC2,4.3277,82.49,-0.2484,-0.0034,0.245,1034.4685,0.149534,29.923,-1854.260229586,-1865.463147763,-1875.539059776,-1731.74913748
CC12CC1N1CC1C2,1.4999,73.86,-0.2248,0.0848,0.3096,857.7589,0.167203,28.385,-1805.610084325,-1818.145831618,-1828.815367145,-1677.9082377711
CCc1n[nH]c(=O)o1,3.0087,59.65,-0.2439,0.0034,0.2473,984.6211,0.107881,26.303,-1396.27655099,-1404.069585261,-1411.773513254,-1302.217971962
CN1CC1C(=O)C1CN1,1.7526,80.28,-0.2351,-0.0402,0.1949,1352.2863,0.159228,32.659,-1786.4296442311,-1797.717276123,-1808.386184141,-1658.070168245
OC1CC=CC2CN2C1,2.0981,79.84,-0.2273,0.0009,0.2282,1114.629,0.172766,32.132,-1906.6578585951,-1919.4276667451,-1930.689570768,-1770.5599416211
N#CC1=CC2CCC1N2,3.8136,79.6,-0.2454,-0.0485,0.1969,1057.6703,0.140505,27.43,-1751.60352224,-1762.4192673641,-1771.902183372,-1634.998544842
OC12CC1OCCOC2,1.2555,71.31,-0.2339,0.0816,0.3155,1054.7578,0.159978,31.708,-1791.8525770091,-1803.777758045,-1814.446038554,-1662.146466709
N#CC12C3CC1CC2C3,4.3433,80.6,-0.2766,0.0207,0.2973,994.8397,0.150478,28.308,-1841.66361392,-1853.269392875,-1863.345304888,-1718.663064794
COCC1C2OC(C)C12,1.6592,79.8,-0.2347,0.0864,0.3211,1436.0414,0.181093,34.523,-1950.082736413,-1962.838111856,-1974.693011884,-1808.9678849841
CC12C3CC1C1CC3C21,0.2534,84.81,-0.2414,0.0845,0.326,939.8077,0.185079,29.635,-2054.047800024,-2068.4340713581,-2080.288971386,-1910.865933949
CCn1cc(c(n1)N)C,1.5792,84.68,-0.1908,0.0392,0.23,1386.4974,0.171615,35.42,-1900.0978795091,-1911.734406405,-1922.995682919,-1765.629603408
ON=C1CC2(CC2)C1O,1.5225,77.2,-0.249,-0.0046,0.2443,1264.8227,0.145977,33.732,-1702.97784983,-1713.3775564871,-1723.4534685,-1580.99637532
C#Cc1[nH]cc(n1)CO,2.099,80.4,-0.2122,-0.0125,0.1997,1402.4757,0.112489,31.187,-1564.6121153301,-1572.5419465631,-1580.838870561,-1462.741049252
C(=O)c1[nH]c(=O)[nH]n1,1.5779,57.0,-0.2469,-0.0832,0.1637,939.1051,0.073335,23.43,-1155.0407560841,-1160.673276868,-1166.598844355,-1079.988797157
CC(O)C(C)C1CC1C,1.5259,88.73,-0.2539,0.0728,0.3267,1462.2177,0.226855,41.507,-2285.752988238,-2301.029694843,-2315.255951382,-2118.929093079
CCC1CC1C1(O)CC1,1.3308,86.99,-0.2415,0.0746,0.3162,1478.493,0.204586,37.933,-2146.3957895181,-2160.6182810031,-2173.659173041,-1992.3354274191
CC1(C)OC=NC2CC12,2.2925,78.67,-0.2305,0.0225,0.253,1025.067,0.171224,33.106,-1933.1569361561,-1945.693310958,-1956.954587472,-1797.241624301
CC#CCC(O)C1CO1,1.3961,81.06,-0.2395,0.0592,0.2987,1838.0189,0.156514,35.596,-1830.8767342101,-1841.302796245,-1851.971704263,-1705.1634636771
OC1C2C3CN2C13C=O,3.3586,69.77,-0.2487,-0.045,0.2037,989.1318,0.12317,29.006,-1557.988130326,-1567.3336218631,-1576.223541866,-1448.690495233
N#CCC1C=CC2CC12,4.2838,80.82,-0.243,0.0033,0.2463,1257.82,0.149445,29.988,-1860.615013229,-1871.7426303261,-1881.818542339,-1738.477916487
CCCOCCCC=O,3.103,85.82,-0.251,-0.0209,0.2301,2833.2462,0.2023,38.6,-2117.835344892,-2131.051311941,-2144.092203979,-1966.0252300671
CC(C)c1c(c[nH]n1)O,0.5272,77.91,-0.2079,0.025,0.233,1227.7356,0.15925,34.758,-1829.39581297,-1840.3314123131,-1851.0003203311,-1701.8194682161
OC1C2CN3CC=C1C23,1.8496,76.38,-0.2054,-0.0095,0.1958,922.2005,0.149565,28.574,-1749.660126867,-1761.250218097,-1771.32613011,-1626.32135039
OC1C2C3NC2C13C#N,6.3385,70.58,-0.2462,0.0171,0.2633,983.8742,0.113359,28.045,-1506.004657257,-1514.740837555,-1523.037134044,-1402.82146986
O=CC1C2CC2OC1=O,3.2891,64.6,-0.2647,-0.0394,0.2253,1000.9135,0.112298,27.591,-1580.5753167811,-1589.2462361431,-1597.5425326321,-1477.89664662
CC1=C(N)C=NOC1=N,5.0031,78.58,-0.2112,-0.0533,0.1578,1092.5018,0.124305,31.77,-1573.897993512,-1582.800463695,-1591.690383698,-1464.567727951
OCCOC1CCCO1,2.3019,75.36,-0.2599,0.0818,0.3416,1564.8726,0.183201,33.713,-1937.4823556931,-1950.270989113,-1962.125261632,-1796.856333775
CC1(COC1)NCC#N,3.0956,76.3,-0.2516,0.0171,0.2687,1490.4627,0.158636,33.681,-1798.3949858431,-1809.383295942,-1820.05220396,-1670.555714818
OCC1(CN2CC2)CN1,1.8791,79.12,-0.2333,0.0676,0.3009,1402.3028,0.182258,35.234,-1895.611190159,-1908.2617715991,-1920.116671627,-1754.323146246
CC1C(C)N1C(=N)C#N,3.4332,80.3,-0.2501,-0.048,0.2021,1178.4664,0.146541,34.22,-1748.4778999111,-1758.492943551,-1768.568855564,-1626.8704207651
Cc1cn(cn1)CC#C,3.2495,81.05,-0.2165,0.0212,0.2377,1375.3707,0.135694,31.988,-1741.97753418,-1751.5213185611,-1761.00360706,-1627.521147598
N#CC1CC2C3CC2C13,4.1967,79.75,-0.304,0.0385,0.3425,1073.3495,0.150908,27.487,-1841.982388492,-1853.704256612,-1863.780168625,-1719.044590266
CC1C2NC1(C#C)C2=O,1.8767,78.19,-0.2444,-0.0056,0.2388,1080.2573,0.122868,31.472,-1621.1444011401,-1630.1585679251,-1639.048487928,-1512.1655406191
C1C2C3OC3CCCN12,1.124,78.08,-0.2201,0.0819,0.302,1008.5466,0.173811,29.984,-1897.6267490671,-1910.732274532,-1921.994178555,-1761.259003223
CC12COC(C=O)C1N2,3.4806,72.63,-0.2506,-0.0301,0.2205,1139.0954,0.147117,31.035,-1742.0020070311,-1752.729900895,-1762.805812908,-1619.787726682
O=C1CCN1CC1CO1,2.513,74.78,-0.2433,0.0343,0.2776,1392.826,0.147529,30.756,-1747.4902007451,-1758.0455296341,-1768.121441647,-1626.2504418731
N=COC1COCC1=O,2.8093,67.91,-0.248,-0.0488,0.1993,1265.3593,0.123451,29.804,-1575.7673428231,-1584.694285857,-1593.58420586,-1467.125454635
CC1(O)CC2C1OC2=O,3.9841,67.76,-0.2724,0.0053,0.2777,1077.4038,0.134719,31.341,-1692.9395883571,-1702.90254875,-1712.385464758,-1577.040558584
Cn1cnc2c1con2,6.7404,69.96,-0.2301,-0.0341,0.196,989.7095,0.103634,25.448,-1446.815498341,-1454.985038012,-1462.688966005,-1349.810137049
OC(C=O)C1=COC=N1,1.5767,63.32,-0.2489,-0.0429,0.206,1183.9735,0.100855,27.571,-1468.9307980281,-1476.546874761,-1484.250802754,-1373.0643655711
CC1C2C=C(CO)CN12,2.2587,81.04,-0.2072,0.0192,0.2264,1255.2236,0.170957,33.459,-1910.1267283471,-1922.3556237391,-1933.617527762,-1774.9311693151
CC1OC1(C)C1CC1,1.7252,75.13,-0.2577,0.0929,0.3506,1050.5975,0.175302,32.988,-1875.7486477821,-1887.991348372,-1899.253879904,-1742.98782367
[NH3+]CC1=C([O-])OC(O)=C1,1.3769,74.41,-0.2139,-0.0584,0.1555,1581.5574,0.120079,36.604,-1598.7448398761,-1606.3075783441,-1615.1974983471,-1491.6372111931
CCOC(CO)C1CC1,2.171,82.29,-0.2453,0.0722,0.3175,1430.6407,0.204106,38.159,-2097.2103790801,-2111.0293822781,-2124.070274316,-1943.8534545701
CC1(NC1CC=O)C=O,3.1588,75.97,-0.2499,-0.0477,0.2022,1498.5165,0.144516,33.936,-1748.784124303,-1758.622210405,-1768.698122418,-1628.1881896651
CC1OCC2C3OC1C23,2.3787,74.28,-0.2277,0.0782,0.3059,980.8495,0.160582,29.488,-1835.7775795001,-1848.078010918,-1858.746918936,-1705.999305665
OCC1CNC(CO)=N1,4.3657,73.36,-0.233,0.0135,0.2465,1341.3076,0.160229,33.642,-1767.551663475,-1778.632217397,-1789.301125415,-1639.132574134
CC(=O)NC(=O)CC=O,4.7575,69.42,-0.2513,-0.0427,0.2086,1607.9606,0.120669,33.207,-1615.780454208,-1623.734758292,-1632.624678295,-1509.147849838
N#CC1C2CN1CC=C2,4.7767,77.2,-0.2366,-0.0105,0.2261,1041.5312,0.138733,28.072,-1726.883432694,-1737.59752136,-1747.080437368,-1610.255237463
O=CC12COCC1CO2,2.341,68.03,-0.2481,-0.0419,0.2062,1004.2357,0.136105,28.664,-1679.2234966351,-1689.4933089291,-1698.9762249371,-1563.272383615
CN=c1occ(o1)C=O,4.7374,72.37,-0.2373,-0.073,0.1643,1334.9512,0.099363,28.637,-1459.9065910991,-1467.127337162,-1474.831265155,-1364.510162883
CN=C1NN=CC(F)=N1,1.5715,71.49,-0.2251,-0.0765,0.1486,1159.1284,0.101311,28.007,-1389.856506411,-1397.385359393,-1405.089287386,-1293.638668914
CCC(CO)CCO,1.3619,75.07,-0.2574,0.0787,0.3361,1434.8449,0.198183,37.301,-1957.4208266591,-1970.280368596,-1982.728892138,-1813.013435507
CC12OCCC1N1CC21,1.1011,76.95,-0.2288,0.0703,0.2991,977.9073,0.172342,30.928,-1900.9600768751,-1913.937590504,-1925.199494527,-1764.596096085
CC1=CCC2(CC2)OC1,1.1916,85.14,-0.2343,0.0291,0.2634,1241.5023,0.182642,33.717,-2038.890947638,-2052.1903733841,-2064.045273412,-1896.8674631771
CC#CC#CCN1CC1,1.8615,99.75,-0.2328,-0.0121,0.2207,2062.9947,0.145813,34.384,-1804.1435957921,-1813.8542975671,-1823.929582071,-1686.0106339791
CC1=C(F)C(=O)N=NO1,2.2185,59.07,-0.2513,-0.0847,0.1666,1517.0342,0.068805,33.55,-1284.658387615,-1288.0688990301,-1294.5868350131,-1208.341998053
CCC1CC1C#CC,0.1859,85.45,-0.2246,0.0576,0.2823,1420.0067,0.175319,34.105,-1923.748693719,-1935.4021633581,-1946.66469489,-1793.322203087
OCC12CC1CC(=N)O2,1.8715,73.04,-0.2539,0.0203,0.2742,1166.263,0.148168,31.448,-1751.6035222401,-1762.4355825981,-1772.510867102,-1629.2775452891
O=C1C=C2NC3CN1C23,4.7856,71.74,-0.2377,-0.0674,0.1703,868.66,0.114303,25.65,-1512.1573830021,-1521.555585295,-1529.852509293,-1408.164708995
CNC(=O)C1NCC1=O,2.4177,71.37,-0.237,-0.0408,0.1962,1270.3321,0.135197,32.273,-1650.19806784,-1659.526616634,-1669.009532642,-1535.362038313
CCN1CC(C1)(C=O)O,2.54,78.07,-0.2215,-0.0438,0.1777,1485.3178,0.168429,35.131,-1864.553887222,-1876.307758301,-1887.569662324,-1729.924341308
COC1=NOC(=N)N=C1,4.5071,70.24,-0.2466,-0.0917,0.1549,1205.4912,0.100402,28.291,-1378.7420670031,-1386.221974283,-1393.925902276,-1282.741975129
CC1=NC(=CO1)C1CO1,1.5432,72.15,-0.2325,0.0029,0.2354,1326.8237,0.124217,28.965,-1635.1616971821,-1644.301365767,-1653.19128577,-1526.422545099
C1C=CC(=O)CC1=NO,3.4612,75.94,-0.2385,-0.0557,0.1828,1223.368,0.124206,30.293,-1623.1819228631,-1632.361124515,-1641.251044518,-1514.125878735
C#CCC12C3C4C(C13)N24,1.4744,75.91,-0.2173,0.0425,0.2598,1083.937,0.122985,28.961,-1625.522531433,-1635.0845135751,-1643.973806069,-1516.490960156
N#CC1C2C3CCC1C23,4.1742,77.79,-0.2747,0.028,0.3027,961.7945,0.150977,28.025,-1852.956893393,-1864.596557834,-1874.672469847,-1729.9795621
CC(C#CC#N)C1CC1,5.4548,91.15,-0.2794,-0.0349,0.2444,1728.7705,0.146918,33.876,-1840.589946021,-1850.6771531961,-1860.753065209,-1719.951340771
CN1CC(N)(C#C)C1=O,2.6151,77.39,-0.2279,0.0129,0.2408,1166.3719,0.134231,34.671,-1673.602271013,-1682.597612528,-1692.080528536,-1558.817069715
NC1C2CC(N2)C1C#N,4.6829,75.49,-0.2375,0.0326,0.2701,1022.4703,0.151395,29.94,-1740.979167361,-1752.250484019,-1762.326396032,-1617.740164815
COC1OCC2(C)CC12,1.3403,79.51,-0.2546,0.0928,0.3473,1290.5019,0.182107,34.102,-1982.8675716271,-1995.828770022,-2007.68367005,-1841.1421539411
C#CC1C2C3C=CC2C13,0.6722,83.2,-0.2234,0.0013,0.2246,1080.5518,0.136625,28.643,-1780.810301136,-1791.5984358641,-1801.080724363,-1664.650227619
CC12OC3C4C3C1C24,1.1402,65.77,-0.2297,0.0874,0.3172,711.5714,0.131611,24.667,-1604.33343503,-1614.852995906,-1623.742915909,-1496.11950798
CCC(=O)C1CC1(C)C,2.5103,88.29,-0.2381,-0.0081,0.2301,1528.7377,0.20301,39.244,-2181.5049180681,-2195.259287839,-2208.300179877,-2027.968525984
OC1CC2(O)CC1(O)C2,3.0309,70.61,-0.2423,0.0644,0.3068,1060.8729,0.15898,34.109,-1802.3508025791,-1813.97164175,-1824.640549768,-1672.737563611
COC(C)C1CC2OC12,0.8898,78.65,-0.2485,0.0787,0.3272,1341.8736,0.180572,34.768,-1955.4592335251,-1968.1819785,-1980.036878528,-1814.403367942
C1CC2(CC3CCC23)O1,1.5149,81.62,-0.2334,0.0703,0.3037,1151.7892,0.183572,31.154,-2011.130576987,-2024.7939579531,-2036.648857981,-1869.2915801721
CC(C#C)N(C)CC=O,2.6297,82.53,-0.2261,-0.0275,0.1986,1553.2045,0.166339,38.128,-1896.7463539401,-1907.794277394,-1919.056181417,-1763.200516069
CC1OCC2N3CC12C3,1.4155,78.9,-0.2251,0.0648,0.2899,1023.409,0.172823,30.245,-1860.52025937,-1873.61009711,-1884.872001133,-1724.192046593
O=CC1CC2COC1C2,3.7793,74.75,-0.2384,-0.0176,0.2208,1080.4981,0.161434,29.057,-1874.8908429791,-1887.0921279751,-1897.761035993,-1745.7984364811
CC(C#N)C(O)C#N,2.0038,62.03,-0.3204,-0.0122,0.3082,1006.6372,0.105855,29.839,-1426.116486467,-1433.1552549201,-1440.859810422,-1332.99854343
C1CC2NC2CO1,2.616,60.01,-0.2407,0.0718,0.3125,644.3665,0.139997,22.899,-1485.354591085,-1495.918077591,-1504.808625103,-1379.211443735
C1C=CC2C3C4C3C2C14,0.3293,82.1,-0.2293,0.0254,0.2547,894.6927,0.163259,26.895,-1942.228833769,-1955.2791384421,-1965.94804646,-1812.0859772051
C(C#N)C(=O)C#N,2.5898,49.53,-0.3277,-0.1151,0.2126,825.6378,0.053602,22.051,-1027.898020049,-1031.614128347,-1036.354331333,-969.541565576
CC12OC3C(C13)C2CO,1.8241,73.79,-0.2339,0.0595,0.2934,1060.9205,0.1581,32.558,-1818.6070507331,-1830.1538438421,-1840.82275186,-1689.9833934581
CC(C=O)C#CC(N)=O,3.4616,78.02,-0.2576,-0.0454,0.2122,1804.6961,0.120973,35.001,-1633.0827598651,-1640.6850314,-1649.574951403,-1527.3939290311
Cc1c(cnn1C)N,2.0682,72.02,-0.1955,0.032,0.2274,945.0853,0.143088,30.426,-1616.899302755,-1626.589924242,-1636.07284025,-1503.646478435
COC1C2CC2CC1=O,2.4666,75.46,-0.2245,-0.0245,0.1999,1137.4878,0.159077,31.8,-1864.2244449971,-1875.817673772,-1886.485954281,-1735.640320789
ON=C1CCC2C(O)C12,0.7952,75.5,-0.2255,0.0138,0.2393,1137.3402,0.148081,32.074,-1722.6803774121,-1733.480434811,-1743.556346824,-1600.132889784
O=C1CNC23CC12NC3,3.1531,71.69,-0.2066,-0.0176,0.189,938.9289,0.138166,28.666,-1653.170577973,-1663.8043454871,-1673.287261495,-1536.367307731
C1CC#CC=CCOC1,0.7245,84.63,-0.226,-0.0277,0.1983,1114.6613,0.16103,31.773,-1884.6071923351,-1896.383653738,-1907.052561756,-1755.634640056
CC1CCOCC(O)C1,0.5277,81.78,-0.2409,0.074,0.3149,1334.7895,0.206668,36.321,-2115.1558814621,-2129.70907019,-2142.749962228,-1960.07456222
OC1C(=O)C2CCC12O,1.8992,68.16,-0.2447,-0.0333,0.2114,1016.1829,0.134019,32.382,-1673.8852775721,-1683.56899646,-1693.051912468,-1558.3194550781
CC(O)CC(O)C(C)C,2.5858,85.75,-0.249,0.0582,0.3073,1712.6935,0.226354,42.558,-2246.112617199,-2261.1533804201,-2275.380264468,-2079.3859859351
C1CC12CC(C2)(CO)O,2.2983,78.81,-0.2551,0.065,0.3201,1302.0738,0.181316,36.069,-1968.840235441,-1981.713582576,-1993.567855095,-1827.119837827
OCC1CC2(OC12)C#N,4.6392,71.08,-0.2785,-0.0043,0.2742,1329.3954,0.123298,30.805,-1601.2511108221,-1610.153581005,-1619.043501008,-1492.51133123
NC1=C(N)OC(=N)O1,4.2697,58.62,-0.1952,0.0443,0.2395,885.391,0.096587,27.376,-1258.838274792,-1265.831862597,-1272.943422094,-1170.54273842
CC12CC(CO)=CC1N2,2.9688,81.08,-0.216,0.0148,0.2309,1356.7109,0.170813,34.099,-1917.0368574551,-1929.155311263,-1940.417215286,-1781.9285221741
CCC(=O)C(=N)N,1.8503,59.4,-0.2473,-0.0499,0.1974,865.4784,0.124026,28.553,-1410.8510750241,-1419.1072109371,-1427.404762444,-1313.083290297
CCOC1COC(=N)O1,3.7713,70.59,-0.2547,0.056,0.3107,1379.382,0.147516,31.367,-1713.7917124271,-1724.2510324391,-1734.3269444521,-1592.241964109
[NH3+]C[C-]1OC(=O)C=C1,2.6851,70.94,-0.2482,-0.0743,0.1739,1175.5207,0.115664,31.982,-1499.427735428,-1506.8041037231,-1515.1016552301,-1401.006086323
C1C2CC11COCCC21,1.1257,82.52,-0.2418,0.0961,0.3379,1026.8115,0.186301,29.505,-2006.3477033891,-2020.6919316201,-2032.546831648,-1863.0911637431
COCC1OC1CC#C,2.6256,79.59,-0.2591,0.0463,0.3054,1842.1209,0.155457,35.584,-1815.4211875401,-1825.886155133,-1836.555063151,-1688.906588014
C1OC23COC2COC13,0.9404,66.9,-0.2556,0.0596,0.3152,921.1978,0.137417,26.939,-1658.2973265031,-1669.082951195,-1678.5658672031,-1541.581907521
Cc1c[nH]c(n1)C=O,5.7099,70.63,-0.2377,-0.0562,0.1815,1012.5574,0.107755,26.128,-1449.155479402,-1456.9893017581,-1464.69385726,-1355.21236203
COC1(C)CCC1C=O,4.0156,79.49,-0.2388,-0.0126,0.2262,1248.1964,0.179603,36.338,-1981.8867750601,-1994.2738027201,-2006.128702748,-1841.0725004421
Cc1cc(c([nH]1)C)O,1.6954,73.46,-0.1712,0.0496,0.2208,1032.4879,0.141147,32.008,-1679.6100421791,-1689.0270697421,-1698.510613259,-1567.0794807181
C[NH2+]C1CC1C([O-])=O,6.2858,65.34,-0.2475,0.0255,0.2729,983.8007,0.142913,29.165,-1611.3307878891,-1621.4700783111,-1630.952994319,-1497.7121258221
CC1(COCOC1)C#N,5.0141,71.48,-0.2779,0.0366,0.3145,1061.1869,0.148568,31.43,-1759.6933682681,-1770.460795199,-1780.536707212,-1637.067442015
C1CC(O1)C1=CCCC1,1.654,86.0,-0.2313,0.0157,0.247,1377.4457,0.184279,31.544,-2036.872251185,-2050.239447903,-2062.093720422,-1895.582324745
CC12OC1C1(O)CC2C1,2.5948,74.02,-0.2476,0.0718,0.3195,1012.0875,0.159244,31.761,-1836.7175879821,-1848.778938471,-1859.447846489,-1706.95625689
CCC12CC(CC1)C2C,0.1527,91.95,-0.2746,0.0838,0.3584,1243.4116,0.230764,36.462,-2345.319907572,-2361.8334344161,-2376.060318464,-2177.121140194
c1cc(oc1)NC(=O)N,3.575,68.96,-0.2165,0.0157,0.2322,1259.4104,0.113677,30.047,-1552.363767159,-1560.520129141,-1568.817053139,-1450.457560577
Cc1c(c(n[nH]1)O)C#N,5.7006,71.31,-0.2449,-0.0164,0.2285,1113.4537,0.102111,29.776,-1485.129315354,-1492.322451021,-1500.025751505,-1389.645663387
N=COC1=CC=CO1,2.997,63.53,-0.2204,0.0022,0.2226,1003.8999,0.095972,24.489,-1359.596139904,-1366.831946183,-1373.94350568,-1272.45647511
CC1C2C3C1N2CC3=O,2.5318,76.48,-0.2231,-0.0174,0.2057,1097.2049,0.148713,28.918,-1774.592941964,-1786.059413921,-1796.135325934,-1651.4763036731
CC1C2CC2(CO)C1O,0.8433,79.11,-0.2426,0.0733,0.3159,1229.5672,0.181193,36.537,-1965.4636095121,-1977.9999843141,-1989.854256833,-1824.1366600411
CCOC1(C)CC1(C)O,1.5615,83.48,-0.2383,0.0775,0.3157,1440.5206,0.201456,41.05,-2103.8111462511,-2117.291294589,-2130.331559118,-1950.001160243
CC1CC11C2OC1C2C,1.8486,83.56,-0.2296,0.0819,0.3115,1195.9341,0.181132,34.204,-1982.720107012,-1995.8921484311,-2007.74642095,-1840.8001615361
COCC1COC1C=O,1.6017,72.59,-0.247,-0.0363,0.2107,1428.1404,0.156454,33.318,-1790.5668110681,-1801.271487099,-1811.940395117,-1663.6725685971
O=CC1(CC2OC12)C#C,3.397,71.68,-0.2497,-0.0331,0.2165,1029.2449,0.109394,30.571,-1564.1935668271,-1572.321063395,-1580.6179873931,-1462.2641424121
CC(O)C1=NOC=C1,3.3695,62.48,-0.2651,-0.0171,0.248,956.6752,0.118593,27.424,-1471.2638764901,-1479.836276939,-1488.133200937,-1370.922677354
CC12CC3(CN3)C1N2,2.5863,72.49,-0.2361,0.0769,0.313,944.9741,0.154634,28.954,-1673.2985566571,-1684.6602346111,-1694.736774133,-1552.4478533651
CC(O)CC1(C)CC1,1.4856,78.64,-0.2555,0.0698,0.3253,1202.8406,0.198402,36.27,-2010.361878462,-2023.879049831,-2036.327573373,-1864.905919771
CC12COC1(C)C(=O)O2,4.4351,68.18,-0.2551,-0.0054,0.2497,1000.1275,0.133883,31.667,-1693.4453606111,-1703.1886928541,-1712.670981353,-1577.6818727821
OC1CC11CCCC1,1.1895,74.81,-0.2511,0.0804,0.3314,999.939,0.178329,30.62,-1887.762935096,-1900.5992592,-1911.861790732,-1754.712201826
CCC(C#N)C#CC=O,2.4231,81.41,-0.2798,-0.0766,0.2032,1790.3727,0.121565,33.546,-1670.012292024,-1677.888784992,-1686.778704995,-1563.701599771
N=C1NC=COC1=N,3.7939,65.06,-0.2089,-0.0339,0.175,800.6071,0.098021,24.933,-1316.131729019,-1323.571475723,-1330.68303522,-1227.8468603
CC1CC1(O)CC#N,3.2135,69.03,-0.2714,0.0254,0.2968,1089.7298,0.140545,31.69,-1654.2323232011,-1663.8890592021,-1673.372602719,-1541.2938808901
c1c(onc1N)C=O,5.4519,61.42,-0.2487,-0.078,0.1706,981.4036,0.084189,24.829,-1238.421014459,-1244.779563156,-1251.298126648,-1157.08267037
OCC1=CC(O)CC1,3.3158,70.36,-0.2384,0.0194,0.2577,1107.2162,0.153653,30.919,-1714.350195437,-1725.014710892,-1735.091250414,-1594.893817143
CC1(C#N)C2OC2C1O,2.9871,68.51,-0.2739,0.0201,0.294,1023.5766,0.123038,31.303,-1606.9583051771,-1615.931683877,-1624.82160388,-1497.780524303
O=C1CCC2CC12,3.1917,60.45,-0.2343,-0.0079,0.2264,654.7184,0.127011,22.829,-1503.040304741,-1512.702688323,-1521.000867339,-1403.949731042
Cc1ccnn(c1=O)C,2.3295,79.86,-0.2278,-0.0514,0.1765,1104.4709,0.136664,30.841,-1723.093278334,-1732.906891585,-1742.389807593,-1607.411994184
CCC(O)C(O)CO,1.5239,67.73,-0.2599,0.0608,0.3207,1304.4792,0.174505,36.349,-1782.3351480061,-1793.754556788,-1805.016460811,-1650.217520619
CN(C(=O)C#C)C(=O)N,2.179,71.4,-0.2706,-0.0568,0.2138,1211.4804,0.110639,33.464,-1534.305313157,-1541.698624195,-1549.994920684,-1432.79757479
C#CCC1OC1C#N,3.4214,64.85,-0.2782,-0.0111,0.2672,1096.2234,0.093415,27.626,-1368.5168078481,-1375.1420478701,-1382.253607367,-1282.152744178
COC1C2CN2C1=O,2.9144,61.39,-0.2368,-0.0204,0.2164,877.4942,0.118078,26.776,-1449.3111016341,-1457.941232911,-1466.238784418,-1348.8312230091
O=C1CC2(N1)C1CC2C1,3.8824,77.29,-0.2464,0.0376,0.284,1140.3556,0.149044,29.281,-1783.868152493,-1795.3208192521,-1805.396731265,-1660.883291092
CCCC(=NO)COC,1.1135,83.19,-0.2394,0.019,0.2584,1789.258,0.190442,39.391,-1971.3816468911,-1983.8132276901,-1996.2611237231,-1825.1099265
COC1OC2CC1C=C2,0.7931,75.21,-0.2407,0.0103,0.251,1034.9972,0.160985,29.723,-1856.2500606251,-1868.43314786,-1879.102055878,-1726.780521218
C#CC1=NCC(N1)C#N,3.1102,75.9,-0.2511,-0.0438,0.2073,1202.5218,0.101596,29.264,-1493.850435436,-1501.26508178,-1508.969009773,-1398.068089185
CC1C2C3C(CN2C)N13,1.43,81.28,-0.1969,0.08,0.2769,1008.8579,0.18426,31.952,-1955.6895293281,-1969.3560478391,-1981.210947867,-1812.7147412231
N=C1OC2(CNC12)C#C,3.4439,74.26,-0.2419,0.0031,0.245,1053.6051,0.112134,29.695,-1515.759912171,-1524.237558761,-1532.534482759,-1412.88043913
CC12CC=C(C=O)C1O2,4.128,76.6,-0.2526,-0.0639,0.1887,1202.4274,0.134646,30.662,-1743.4321000421,-1753.4207883041,-1762.9037043121,-1627.8292545171
CC12C3C1C1(C)C2CN31,1.647,82.11,-0.2095,0.0858,0.2952,997.4203,0.171207,31.385,-1927.5332004981,-1940.4787111681,-1951.740615191,-1791.3141742871
OC(C=O)C1OCC1O,1.5864,65.13,-0.258,-0.0455,0.2125,1146.3464,0.134412,31.64,-1622.5035856341,-1632.187932031,-1641.670848039,-1507.0300069631
CC#CC1(C)CC2OC12,1.6248,84.63,-0.2351,0.0523,0.2874,1360.7427,0.156723,34.415,-1874.7590660891,-1885.6758401621,-1896.34474818,-1748.2494866351
COC1(C)CC1C(C)=O,2.8319,80.63,-0.2369,-0.0058,0.2311,1299.1179,0.178453,37.882,-1989.0592029301,-2001.0471348661,-2012.902034894,-1848.8573770961
C1CCCOC=NCC1,2.3334,82.92,-0.2425,0.0151,0.2576,1166.68,0.196907,33.186,-2053.752243285,-2067.9935600401,-2080.441456073,-1904.710698168
CCOC1C=CCC1O,1.7721,80.99,-0.2482,0.0151,0.2633,1388.3877,0.182136,34.761,-1989.4513960551,-2002.2500696191,-2014.104342138,-1848.403688089
N=C1CC2=C(N1)N=NO2,2.4489,66.95,-0.2274,-0.0515,0.1759,1029.4689,0.090565,25.95,-1323.220070683,-1330.524275443,-1337.6352074311,-1232.4057131851
CC(=O)OC1CC2CC12,1.9051,75.99,-0.2608,0.0188,0.2796,1329.2444,0.158305,32.186,-1868.933900042,-1880.248514821,-1890.917422839,-1741.387048211
C#CC12CC1CCOC2,1.1673,82.14,-0.2402,0.0482,0.2883,1136.3842,0.1603,32.062,-1888.0384115471,-1899.8569160531,-1910.525196562,-1759.0802919751
O=COC1CNC(=O)C1,3.0367,67.62,-0.2561,-0.0039,0.2522,1481.1726,0.124602,29.665,-1615.7057806371,-1624.646528869,-1633.536448872,-1507.3650967691
CC1OC2(CC2)C1=O,1.2366,66.98,-0.246,-0.0286,0.2174,921.5157,0.128517,28.675,-1578.9939941011,-1588.325052931,-1597.214972934,-1472.18003963
COCC1COC(=O)C1,4.1586,72.14,-0.2627,0.0153,0.2779,1453.3147,0.159256,32.032,-1834.0249468631,-1845.2736731971,-1855.9425812151,-1706.0080907911
CCOC=NCC#C,2.7477,73.69,-0.2474,0.0242,0.2716,1369.1548,0.139204,32.361,-1625.558299446,-1634.810292142,-1644.293835659,-1513.751255862
CC1(OCOC1=N)C=O,3.654,66.35,-0.2626,-0.0403,0.2223,1035.229,0.122556,30.86,-1586.6320336491,-1595.383274163,-1604.2731941661,-1477.875938823
O=CCC#CCC1CO1,3.5553,79.24,-0.2486,-0.0279,0.2207,2127.1676,0.132681,32.816,-1707.6553019161,-1716.615502927,-1726.098418935,-1595.550819066
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CCC(C)CC1CCC1,0.1085,96.96,-0.2778,0.0821,0.3599,1940.2979,0.251557,40.457,-2468.1108686921,-2485.2613171711,-2500.674193229,-2288.808329559
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CC1=CC2NC2(C)CC1,1.2683,89.21,-0.2144,0.0221,0.2364,1263.6401,0.195295,34.942,-2107.817791216,-2121.8633251631,-2134.311221196,-1959.0008943211
NC(=O)CC12CC1CO2,3.7893,72.61,-0.2341,0.0377,0.2718,1240.1978,0.14742,32.254,-1746.225142601,-1756.831927228,-1766.907839241,-1624.5191445421
C1CC1C1OCC=C1,1.4735,72.71,-0.2331,0.0185,0.2517,934.01,0.154718,27.667,-1754.325028773,-1765.739417483,-1775.815957005,-1634.266869348
CC(C)(CCO)OC=O,3.4645,76.09,-0.2666,0.0076,0.2742,1526.9205,0.178688,39.007,-1950.4950098261,-1962.2689611931,-1974.1238612211,-1810.1507394491
C#CC1(CC1)C(=O)CO,3.0782,76.35,-0.2622,-0.0303,0.2319,1242.1557,0.132995,34.32,-1718.131564671,-1727.430620542,-1736.912909041,-1603.4731201911
CC12OC1C=CC2=O,3.2044,62.38,-0.2431,-0.0715,0.1716,776.8125,0.106626,25.857,-1464.927290608,-1473.051649631,-1480.755577624,-1370.66163361
CC(C)(C)c1ccno1,3.0207,80.84,-0.2508,-0.0053,0.2455,1200.796,0.170003,34.493,-1933.7706399581,-1945.8388930461,-1957.100797069,-1798.6924251091
Cc1c(c[nH]c1C=O)N,3.8064,83.2,-0.1955,-0.0367,0.1588,1246.8829,0.136578,32.956,-1725.970407099,-1735.430105274,-1744.912393773,-1610.563344382
C#CCC#CCC(=O)N,3.3288,79.61,-0.2448,0.0256,0.2704,2017.5911,0.120815,35.744,-1655.320423807,-1662.94277563,-1671.832695633,-1550.370798575
COCC(C)(C)OC=N,2.8761,82.19,-0.2557,0.0289,0.2846,1615.3669,0.190448,39.485,-1995.5325857741,-2008.0589204321,-2020.506188956,-1848.6421415091
c1c2c([nH]c1N)nn[nH]2,5.4112,72.49,-0.1908,0.0043,0.1951,1060.0539,0.104897,27.573,-1406.910946013,-1414.929883524,-1422.633811517,-1309.313216225
COC=NC1CC(=O)C1,5.1688,80.21,-0.2345,-0.0142,0.2203,1896.3464,0.144726,33.178,-1749.333822187,-1759.3469833,-1769.422895313,-1628.733494986
NC1=CNC=C1OC=N,4.017,74.8,-0.1878,0.0262,0.214,1267.6347,0.125181,32.039,-1587.939134896,-1596.620721911,-1605.510641914,-1479.533190092
CC1CN2C3C2C(=O)C13,2.5843,74.59,-0.2289,-0.0108,0.2181,969.4985,0.148987,29.055,-1792.2315924451,-1803.6302934301,-1813.706205443,-1669.2454760261
COc1ncc(cn1)F,1.4192,67.75,-0.2466,-0.0498,0.1967,1220.4456,0.101448,27.123,-1462.8985540111,-1470.678410593,-1478.382338586,-1366.524466773
CC(=O)NC1CC1CO,3.0502,76.53,-0.2403,0.0288,0.2692,1459.9444,0.169154,36.576,-1882.6744646151,-1893.890560481,-1905.152464504,-1749.338842259
Cn1c(c([nH]c1=O)N)O,4.2635,68.49,-0.1738,0.0573,0.2311,1132.8127,0.124645,33.434,-1557.719556474,-1566.06166112,-1574.951581123,-1448.769561367
CC#CC1C2CC1N2C,1.2831,91.22,-0.2149,0.0492,0.2641,1622.8642,0.169686,34.043,-1912.499967385,-1924.4483662541,-1935.710270277,-1778.6843006441
Cc1cc2c([nH]1)OCC2,0.5737,80.75,-0.164,0.0603,0.2243,1218.5435,0.149652,30.609,-1821.723887936,-1832.6023839601,-1842.678295973,-1699.4117161831
Cc1cc(cnc1F)O,4.0962,71.72,-0.2267,-0.0267,0.1999,1157.5644,0.112326,29.664,-1588.8797708871,-1597.234425713,-1605.531349711,-1486.340407724
CC(O)C12CC1(O)CC2,1.6842,79.29,-0.2397,0.0757,0.3154,1198.8985,0.180678,36.881,-1967.4051223581,-1980.006130587,-1991.861030615,-1825.939493398
OC1C2C(CC12O)C=O,3.3049,69.76,-0.2448,-0.0212,0.2237,1227.5281,0.133579,32.802,-1663.4247025421,-1672.9672319051,-1682.450147913,-1548.2435430651
C#CCC1(CC1)CC#C,0.7114,86.15,-0.2593,0.0485,0.3078,1295.8796,0.15598,36.638,-1915.050163961,-1925.8288860541,-1936.497166563,-1787.9118204891
CC1(C(=CCO1)C#C)C,1.0533,86.6,-0.2285,-0.0241,0.2044,1137.9171,0.156417,35.512,-1904.722620839,-1915.680810506,-1926.349091015,-1776.86075949
C(C#N)OC(CO)CO,4.0828,69.3,-0.2724,0.0051,0.2775,1418.7827,0.146529,34.342,-1690.1157978571,-1700.026675003,-1710.102587016,-1568.876038985
COC(=O)CCNC=O,3.3,70.22,-0.2546,0.0135,0.2681,1764.5362,0.145714,34.435,-1736.8740034831,-1746.3318191311,-1756.407731144,-1617.219959854
N=C1OCCCCO1,3.9615,65.37,-0.2546,0.0398,0.2943,855.6424,0.144571,26.98,-1607.281472312,-1617.902062137,-1627.385605654,-1493.148252865
C1CC(=O)C(=O)CNC1,4.807,72.23,-0.2271,-0.0592,0.1679,1107.8777,0.148523,31.268,-1760.4840296081,-1771.1661153151,-1781.242027328,-1638.539578129
CC1C2CC(=O)CC1O2,2.577,73.85,-0.2408,-0.0178,0.223,1009.8416,0.15989,30.832,-1872.4510879871,-1884.4057619461,-1895.074669964,-1743.2526324681
Cc1c(nc[nH]1)N2CC2,2.8573,80.65,-0.204,0.0337,0.2377,1171.1229,0.149306,30.88,-1762.448760287,-1773.2494451951,-1783.325357208,-1640.174866583
CCC(=O)c1c[nH]cn1,4.5593,76.88,-0.2353,-0.0275,0.2078,1361.218,0.136858,30.697,-1732.7500143351,-1742.494601596,-1751.977517604,-1617.683061496
CCOCC(C)C#C,1.0076,78.7,-0.2561,0.0571,0.3131,1508.4501,0.173754,35.536,-1867.3412822001,-1878.771986144,-1890.033890167,-1736.086479688
OCC1CN1CC#N,5.3339,65.83,-0.2474,0.0291,0.2765,1089.6026,0.130172,29.398,-1517.942388473,-1526.982283127,-1535.87220313,-1411.432148358
COC(=O)C1CCN1C,1.8514,77.04,-0.2181,0.0119,0.2301,1343.1562,0.169532,34.402,-1878.9232158131,-1890.5220921691,-1901.783996192,-1744.865330598
CCCN1CC(C1)C#N,3.7804,85.45,-0.2333,0.0246,0.258,1812.8298,0.182575,34.715,-1987.814225074,-2000.4252734471,-2012.280173475,-1847.006225546
OC1CCC2OCC12O,1.251,69.74,-0.2511,0.0558,0.3068,1013.2263,0.159637,32.422,-1803.9747958711,-1815.694153955,-1826.363061973,-1674.540396968
O=C1CN2CC(=O)CC12,1.311,68.76,-0.2339,-0.0393,0.1946,1107.8493,0.123964,28.288,-1633.8489483541,-1643.3111565651,-1652.200449059,-1525.0244550471
OC1C2C3CC(=O)C1C23,2.8029,70.68,-0.2323,-0.01,0.2222,917.8048,0.137308,28.632,-1734.8860549711,-1745.5361377191,-1755.019053727,-1618.443602404
CCC12NC1C1CC21C,1.8968,85.76,-0.1975,0.0763,0.2738,1206.2531,0.193535,35.561,-2056.088459292,-2069.978371007,-2082.42626704,-1907.650577833
OC1CC2(CN2)C2NC12,1.3951,74.69,-0.2401,0.0703,0.3104,1111.0405,0.161836,30.988,-1784.6098681311,-1796.6756111831,-1807.344519201,-1654.843516967
CC12CC1C(=O)NC2=O,2.2619,69.99,-0.2586,-0.0283,0.2303,1039.3809,0.125293,29.64,-1674.064745146,-1683.4020790661,-1692.2919990691,-1564.5098313631
CC1OC1C1OCC=C1,1.128,78.25,-0.2365,0.0122,0.2487,1327.6772,0.15843,31.757,-1849.5884250811,-1861.018501516,-1871.687409534,-1721.670087922
CN1C=CC(=N1)C1CO1,3.4569,76.71,-0.2363,0.0109,0.2472,1280.4724,0.13683,29.576,-1686.608022547,-1696.4592863381,-1705.942202346,-1572.2143868651
C1C(=O)CN1C(=O)CO,2.1267,68.15,-0.264,-0.0527,0.2113,1444.7249,0.122185,31.209,-1586.88868483,-1595.486185639,-1604.376105642,-1479.092678774
CC12C3COC1(C)CN23,0.9187,77.69,-0.2263,0.0834,0.3097,980.9717,0.171149,32.301,-1906.3823821441,-1919.054926399,-1930.316830422,-1770.211674126
OCC1(OCC1=O)C#N,4.5827,63.6,-0.2821,-0.0674,0.2146,1061.4961,0.098645,30.329,-1441.9290857581,-1448.927693635,-1456.631621628,-1346.572190609
CCCC(O)C(=O)C#C,3.0304,80.25,-0.2705,-0.072,0.1985,1572.4202,0.155501,37.043,-1852.0771257751,-1862.422239149,-1873.091147167,-1725.2732446
N#CC1N=C2CC3C1N23,4.0216,70.67,-0.2666,-0.0725,0.1941,957.298,0.102236,25.336,-1440.978409623,-1449.341849575,-1457.045777568,-1343.961753169
N=C1OC=C2CC=CN12,3.4223,76.65,-0.1844,-0.0043,0.1801,997.5917,0.115019,26.784,-1581.2147484521,-1590.297941227,-1598.594865225,-1477.655055655
C1C2OC3CN1C2C=C3,0.5147,74.7,-0.2078,0.0004,0.2082,823.134,0.152055,26.096,-1782.0615540821,-1794.364495536,-1804.440407549,-1657.840499951
OCC1OC(=N)C2CC12,2.3306,73.36,-0.2552,0.0197,0.2749,1169.5696,0.149136,30.795,-1752.6489522341,-1763.629732225,-1773.705644238,-1630.060049012
OC1CC2NC(=O)NC12,5.2281,67.62,-0.232,0.0483,0.2803,1040.4037,0.138155,30.233,-1659.33459888,-1669.498362153,-1678.9812781611,-1543.102989337
COC12CC3C1C3(C)C2,0.8597,82.89,-0.2297,0.0886,0.3183,1200.4594,0.181726,33.831,-2004.937690666,-2018.167462913,-2030.021735432,-1862.983232195
CCC#CC(=O)C1CN1,3.8037,86.73,-0.2554,-0.057,0.1984,1856.1159,0.146434,33.656,-1780.8322639511,-1790.6910578501,-1800.766969863,-1661.145589854
C#CCCCNC(=O)N,3.4047,79.79,-0.2456,0.0508,0.2964,2123.8719,0.157916,37.307,-1820.846630354,-1831.126482792,-1841.79539081,-1694.359013715
CCN1CC1C#CC,1.4705,82.49,-0.2186,0.0427,0.2614,1366.0224,0.16344,33.152,-1796.107715538,-1806.990604125,-1817.659512143,-1671.921801911
CC1(O)C2NC1C2C#N,3.8423,74.03,-0.2598,0.0228,0.2826,1067.9549,0.135622,31.717,-1649.35720578,-1659.3333438621,-1668.81625987,-1533.1299888
CC(=O)C1(O)CC1C#C,2.5205,76.14,-0.2369,-0.0204,0.2165,1145.0035,0.131495,35.742,-1717.3063903361,-1726.3161645581,-1735.799080566,-1602.859416389
c1c2c(on1)C(=NC2)N,1.477,70.19,-0.2366,-0.0401,0.1965,998.632,0.104059,26.296,-1451.505500607,-1459.734653633,-1467.437954117,-1354.172579617
COC1C2CN2C1=NC,3.7045,79.56,-0.2377,0.0056,0.2433,1210.4964,0.157982,33.082,-1774.1951012581,-1785.314560738,-1795.983468756,-1645.8237026011
N=C1C=NC=CN=C1,1.237,73.21,-0.2435,-0.0776,0.166,798.1031,0.09764,23.535,-1350.979813825,-1358.582712869,-1365.694272366,-1262.817309361
Cc1cc(n[nH]1)CC#C,2.7936,80.8,-0.2338,0.0221,0.2559,1408.5915,0.135659,32.616,-1738.9924738671,-1748.4107564481,-1757.893672456,-1624.8360365871
CN=c1cnocc1N,1.9577,81.83,-0.2033,-0.0513,0.152,1153.1344,0.124617,31.068,-1558.7951069,-1567.80613614,-1576.696056143,-1449.326789359
C(#CC#N)C#CC#N,0.0006,95.14,-0.3024,-0.1281,0.1744,1712.2984,0.037484,23.324,-1073.448898359,-1076.153462149,-1080.300041621,-1015.054793346
COC1C2OC1C(C)=C2,2.6364,77.8,-0.2283,0.0095,0.2378,1249.8163,0.15795,32.191,-1825.4224259821,-1836.9114882631,-1847.5797687721,-1696.874069787
NC(=O)C1CC1CC=O,6.0055,74.3,-0.2426,-0.0164,0.2262,1469.1374,0.145473,34.359,-1770.837300599,-1780.563690099,-1790.639602112,-1650.888955249
CCC1OC1CCO,0.8016,72.33,-0.2593,0.0784,0.3378,1473.0992,0.175237,33.686,-1824.0030006241,-1835.753106649,-1847.015638181,-1692.318354447
c1nc(nc(n1)F)C#N,3.0131,60.83,-0.3192,-0.1133,0.2059,1061.0655,0.055706,22.867,-1171.111261574,-1175.944335892,-1181.276279865,-1100.591172645
CC(C)(CC(=O)C=O)O,1.0062,72.64,-0.2594,-0.1061,0.1533,1382.733,0.15461,37.078,-1828.3516379941,-1838.8172330961,-1849.486141114,-1700.9146002381
CC1(NC(=O)C=C1)C#C,3.9211,77.53,-0.2487,-0.0355,0.2132,1117.8884,0.123185,32.426,-1683.208178785,-1692.093706225,-1700.983626228,-1574.367370244
CNCc1nnn(n1)C,3.1978,74.4,-0.226,-0.0231,0.2029,1350.7223,0.148816,31.467,-1641.790702258,-1652.01156885,-1662.087480863,-1521.018437591
CC(OCC1CN1)C#N,5.3793,77.88,-0.2563,0.0146,0.2709,1699.4271,0.157921,34.285,-1794.7723763861,-1805.5034077951,-1816.172315813,-1667.731924318
C1CN(C1)C(=O)N,3.6859,58.21,-0.2335,0.056,0.2894,762.123,0.126756,25.235,-1404.393379905,-1413.310910304,-1421.60908932,-1305.735159907
c1c2c(on1)CCN2,3.8789,63.31,-0.2031,-0.0067,0.1964,795.4118,0.110815,22.767,-1399.240275997,-1407.9752012771,-1415.679756779,-1304.088576291
OCC1C2CC(=NO)C12,1.6721,76.17,-0.2361,0.0068,0.2429,1253.4284,0.146904,32.972,-1698.1203026611,-1708.616645704,-1718.692557717,-1576.2737425861
CC1=CC2(C)CC1(C)C2,0.2964,91.77,-0.2095,0.026,0.2355,1206.3621,0.204639,37.028,-2209.6737970781,-2224.2834616161,-2237.324353654,-2054.653973718
c1cnc(c(c1N)N)O,2.0141,76.54,-0.1972,0.0102,0.2074,1077.6743,0.127705,31.237,-1624.463296241,-1633.745409369,-1642.635329372,-1514.322289052
C1C=Cc2c(non2)N1,5.5665,71.51,-0.2227,-0.0477,0.175,974.6955,0.103964,25.384,-1434.681984317,-1443.0196964,-1450.723624393,-1337.41620679
CC1(O)C2CN2C1(C)C,2.495,81.36,-0.2271,0.0677,0.2948,1070.4747,0.191569,38.337,-2026.253543887,-2039.733064716,-2052.180960749,-1877.439157028
NC1=CC(=O)CC1CO,6.1846,78.0,-0.2128,-0.0049,0.2079,1272.2969,0.148654,33.195,-1779.692080098,-1790.212268483,-1800.288180496,-1657.587613824
CC1(COC1)C2CCC2,1.8705,84.89,-0.2417,0.0738,0.3156,1310.1115,0.206151,34.785,-2143.917128968,-2158.592681951,-2171.633573989,-1989.524814608
CC1CCOCC11CN1,2.4614,81.52,-0.2373,0.0709,0.3082,1161.8752,0.196354,33.661,-2041.5973939551,-2055.861928543,-2068.309824576,-1892.459212452
O=CC#CC#CC1CO1,3.4006,95.96,-0.2655,-0.0905,0.175,2350.4377,0.086693,29.537,-1438.8392314421,-1444.7666814561,-1451.877613444,-1351.8727591321
COC12CCC3CC1C23,0.9139,81.36,-0.2368,0.0922,0.329,1097.5881,0.184006,31.695,-2019.3421597611,-2033.0350336501,-2044.889933678,-1876.9202070851
CC1C2CC1(O)C(=O)N2,3.353,71.73,-0.2492,0.0159,0.2652,1014.1149,0.148311,31.87,-1759.4737401181,-1770.4375773661,-1780.5134893791,-1636.415460164
NC(C#N)C12CC1CN2,2.6818,76.09,-0.234,0.0245,0.2585,1158.2203,0.149155,32.185,-1726.966891391,-1737.600658905,-1747.676570918,-1604.671662381
OC1CCOC2CC12,1.8739,67.31,-0.2413,0.0732,0.3145,873.2213,0.155337,28.384,-1700.9604083951,-1712.436920496,-1722.512832509,-1580.1573957871
COC1CCC2CC1C2,1.0233,85.3,-0.2438,0.0825,0.3263,1238.2096,0.208276,33.216,-2158.589544406,-2173.7802822781,-2186.821174316,-2003.230866186
CC#CC(=O)C(=O)C#N,5.874,73.13,-0.2871,-0.134,0.1531,1504.9872,0.073738,30.679,-1371.6756881541,-1376.304822047,-1382.82275803,-1292.083701612
COC1CC2CN2C1=O,3.1134,72.11,-0.2341,-0.0191,0.2149,1061.034,0.147933,30.69,-1744.5126705401,-1755.3466134251,-1765.421897929,-1622.1051174191
CC1CC2OC1C1NC21,2.9861,76.55,-0.2306,0.079,0.3096,981.3205,0.174402,29.521,-1913.1789321231,-1926.539226242,-1937.801130265,-1776.430915825
C1OC23CC=CC2NC13,2.3035,75.81,-0.2208,0.0087,0.2295,957.9123,0.150147,27.906,-1775.5812686391,-1787.2949791421,-1797.370891155,-1652.1991940411
CC(C=O)N=CNC=O,2.9568,77.35,-0.2478,-0.0353,0.2125,1766.239,0.133468,33.491,-1661.7800014531,-1670.780990549,-1680.263906557,-1547.5470080751
COC1CC=CC(C)O1,1.399,81.55,-0.2452,0.0201,0.2653,1314.3079,0.181897,34.589,-1992.4584191831,-2005.3204711561,-2017.175371184,-1850.913724089
CC12NC3C1C2OC3=O,5.4277,68.0,-0.2347,0.0027,0.2374,991.2556,0.125544,27.776,-1614.824758001,-1624.6609615761,-1633.550881579,-1504.631667565
Cc1c(oc(n1)C)CO,1.5724,76.49,-0.223,0.0065,0.2295,1311.4371,0.146677,33.523,-1779.4322913721,-1789.4824755161,-1799.55776002,-1658.121623983
COCc1ccn[nH]1,3.5653,67.56,-0.2316,0.0267,0.2583,1134.5239,0.132136,27.06,-1543.938831325,-1553.311305749,-1562.201853261,-1437.32191468
OC12COCC1N1CC21,0.907,69.84,-0.2328,0.0677,0.3005,925.1252,0.149105,29.491,-1714.2410088711,-1725.696185666,-1735.772097679,-1590.687624316
C(CO)N=COC=O,2.9896,62.65,-0.2736,-0.0353,0.2383,1383.0747,0.116685,29.348,-1431.347401491,-1439.149848397,-1447.447399904,-1332.303263458
COC(=O)CCOC=O,4.1456,67.59,-0.2812,-0.0006,0.2806,2003.3496,0.132939,33.146,-1668.1931434331,-1676.8835155741,-1686.366431582,-1555.4184809711
CC12CC3(C)C4C1N4C23,1.898,81.26,-0.2238,0.0767,0.3006,1001.3291,0.17126,31.322,-1932.800511044,-1945.7924573801,-1957.054361403,-1796.5005361721
CCC1CN1CCOC,0.7998,88.12,-0.2178,0.0941,0.3119,1904.09,0.215449,38.665,-2150.844200819,-2165.3158133771,-2178.94970142,-1991.254229412
c1cocc1NCC=O,3.5055,71.67,-0.2043,-0.0297,0.1745,1327.2811,0.124162,29.885,-1635.3166919051,-1644.3779218651,-1653.2678418681,-1526.839211075
COC1CC(=O)C1C,3.2657,69.18,-0.2381,-0.017,0.2211,1031.4407,0.151406,31.288,-1711.805646442,-1722.294459377,-1732.370998899,-1592.52371565
COC12CC1C=CC2C,1.0437,83.3,-0.226,0.019,0.245,1131.2156,0.181936,34.442,-2029.5009029621,-2042.5700329051,-2054.424305424,-1887.758542533
CC12CC(C1)OC=N2,1.8188,67.43,-0.2465,0.0191,0.2656,775.4553,0.144135,26.406,-1652.9333795711,-1663.9869506061,-1673.470494123,-1538.041501743
OCC(CC#N)C1CO1,3.9886,71.99,-0.2744,0.0323,0.3066,1320.9709,0.146389,33.706,-1738.824301455,-1748.8136172261,-1758.88890173,-1617.7458123961
CCC1OCC11COC1,0.37,78.32,-0.2498,0.0581,0.3079,1322.3659,0.181813,33.324,-1961.7481287231,-1974.650968781,-1986.505868809,-1820.692890649
CC1(O)C2C3C4C3C1C24,1.3282,76.97,-0.2348,0.0732,0.308,935.8255,0.159476,30.54,-1865.6890510031,-1878.032153033,-1888.701061051,-1735.8781467
CCN=C1OC(C)C1O,0.9144,79.38,-0.2554,0.0169,0.2723,1472.1965,0.168716,36.048,-1875.225932785,-1886.545567636,-1897.807471659,-1741.585341055
OC1COC1C1CC1,2.2538,68.6,-0.2438,0.0627,0.3065,1018.7172,0.153339,29.599,-1684.999089471,-1695.8926457111,-1705.968557724,-1565.5514963031
Cc1cc(on1)C(C)C,2.8885,82.88,-0.246,0.0022,0.2482,1424.2842,0.169829,34.721,-1939.3824529451,-1951.1620518931,-1962.423955916,-1804.9838303431
CC(=N)Nc1cnoc1,5.5331,73.82,-0.2153,-0.0038,0.2116,1353.6269,0.124918,30.435,-1577.543820802,-1586.471391345,-1595.361311348,-1468.687952045
CN(C)c1ccno1,4.0003,69.23,-0.2023,0.0159,0.2182,956.7585,0.130731,28.041,-1531.675422938,-1540.9324357061,-1549.822983218,-1424.7252990141
CC12C3COC1C(=N)N23,3.2857,73.36,-0.2358,0.0048,0.2406,949.8019,0.137077,28.894,-1662.8593169331,-1673.3180094361,-1682.8009254441,-1546.244299391
CC(N)(C[NH3+])C([O-])=O,4.9284,63.41,-0.2443,0.0234,0.2677,981.2842,0.154385,33.166,-1633.6952086491,-1644.0961703241,-1654.172709846,-1513.473269375
c1coc2c1CCC2=O,4.3359,74.85,-0.2402,-0.0457,0.1945,1026.0043,0.115205,25.97,-1648.5132061751,-1657.6095766391,-1665.906500637,-1545.4737183391
COC1C=CCC1O,1.7642,69.34,-0.2495,0.0136,0.2631,951.072,0.15382,29.846,-1709.162578534,-1720.1264157821,-1730.202955304,-1589.2292934001
CC#CC1CC1OC=O,3.5958,78.75,-0.2428,0.005,0.2478,1393.0391,0.133117,33.294,-1724.8226931381,-1733.7992093831,-1743.2821253911,-1611.749336392
CC1CC(C=O)C2CN12,1.4788,78.82,-0.2344,-0.0235,0.2109,1173.6329,0.171305,32.255,-1924.4690740511,-1936.9169700841,-1948.178874107,-1789.1756236151
OCCC1=CC(=N)OC1,3.8721,79.06,-0.2407,-0.0264,0.2143,1608.0574,0.147884,32.092,-1762.7192166661,-1773.098843035,-1783.174127539,-1641.442434763
Cn1c(c(c(n1)O)N)N,1.6816,72.82,-0.1963,0.0472,0.2435,1167.6879,0.137444,34.228,-1599.344110971,-1608.584808505,-1618.067724513,-1483.38735037
CC1C(C)N2CC(=O)C12,2.3795,78.19,-0.2248,-0.0274,0.1974,1085.3237,0.170202,33.273,-1910.263525309,-1922.5915671231,-1933.853471146,-1775.017138048
CC1OC1C1=CCCC1,1.6043,86.03,-0.2249,0.0159,0.2408,1348.409,0.182709,33.408,-2038.737207933,-2051.785630079,-2063.639902598,-1897.667537152
N#CC1CCC=C1C#N,6.101,77.62,-0.2846,-0.0622,0.2224,1138.1687,0.114307,28.707,-1643.431638293,-1651.778763011,-1660.075687009,-1541.326511358
CC1C2OC(N)=NC12,1.4386,64.74,-0.2154,0.0536,0.269,824.2292,0.132073,27.675,-1543.4964374801,-1553.188941494,-1562.0794890061,-1435.723649257
CC1COC(=O)C(C)N1,3.9142,75.63,-0.2247,0.0109,0.2356,1258.0987,0.171423,33.953,-1899.4942158511,-1911.570626556,-1922.832530579,-1764.275438986
CCC1(CC)CC2NC12,1.5503,88.57,-0.2242,0.0806,0.3048,1270.4453,0.217263,37.497,-2204.7039257981,-2219.9605521151,-2233.594440158,-2043.4121499831
CC12CC1OCCCO2,1.8189,78.91,-0.2344,0.0834,0.3178,1102.2743,0.183043,33.282,-1976.3835211301,-1989.836686581,-2001.691586609,-1833.74445034
COc1c(c[nH]c1N)N,1.139,76.35,-0.1648,0.0595,0.2243,1174.8662,0.148192,35.77,-1705.849331014,-1715.6943197151,-1725.770231728,-1583.8333435091
CC1CC2C1OC2=O,4.1572,64.0,-0.2709,0.009,0.2799,858.5442,0.131187,26.317,-1596.606916713,-1606.450650396,-1615.341197908,-1489.2256941061
N=C1OCC2OCOC12,2.6793,64.84,-0.2608,0.0049,0.2657,947.0377,0.126816,26.502,-1580.352551086,-1590.106550982,-1598.996470985,-1470.682175647
CC1CC2C1C2(C)C#N,4.4534,84.58,-0.2766,0.0361,0.3127,1279.5088,0.170793,34.149,-1974.3842774561,-1986.5598345831,-1997.821738606,-1839.2207213831
OCC1(CO)OC1C=O,1.4026,66.61,-0.2672,-0.0519,0.2153,1330.1766,0.133173,33.645,-1615.7622564471,-1624.945850662,-1634.428139161,-1500.950072262
OC1CC2CC1C2C#C,1.9964,81.66,-0.2477,0.0551,0.3028,1142.9541,0.160065,32.23,-1883.502148986,-1895.3765017931,-1906.045409811,-1754.4116250151
CCN=C1OCC1CC,1.9764,86.39,-0.2463,0.0306,0.2769,1535.3227,0.193215,36.274,-2056.03951359,-2069.170139415,-2081.618035448,-1909.382502673
C1C2C1C13NC21CC=C3,1.7422,79.2,-0.1911,0.0041,0.1952,927.21,0.149766,28.19,-1794.881562952,-1806.789173736,-1816.865085749,-1671.277350168
C1OC2C1C21CCCO1,1.397,75.03,-0.2105,0.0768,0.2873,1111.4285,0.160375,29.516,-1831.7188512881,-1843.824754916,-1854.493035425,-1702.6772730191
CC1C(=O)C2OC12C#C,2.6775,73.93,-0.2461,-0.0402,0.2059,1111.3088,0.109362,31.303,-1573.609966881,-1581.645847135,-1589.9421436241,-1471.597083769
CC(=O)n1ccnc1,1.9881,64.33,-0.2439,-0.0463,0.1976,901.8621,0.108485,25.229,-1454.959310143,-1463.035978482,-1470.740533984,-1360.6898880911
CC1CC2(CO2)C1(C)O,2.0369,78.61,-0.2491,0.0686,0.3177,1155.912,0.179754,37.026,-1971.6345330181,-1984.2104408871,-1996.065340915,-1829.96684616
OCC12CC3(CC3)C1O2,1.8458,76.4,-0.2533,0.0703,0.3236,1301.1575,0.158247,32.706,-1823.4056120561,-1834.941110003,-1845.610018021,-1694.838430591
C1C=Cc2c1[nH]c(=O)o2,4.9411,70.32,-0.1931,-0.0222,0.1709,1059.7488,0.10271,26.456,-1534.2595050001,-1542.368803807,-1550.072104291,-1437.6325316351
O=CC1NC1CN1CC1,2.5767,78.38,-0.2409,-0.0284,0.2125,1559.4635,0.158519,32.498,-1778.299637627,-1789.551501506,-1800.219782015,-1650.3059993881
CC1CCC=CC1C#C,0.7155,89.55,-0.2424,0.0198,0.2622,1190.4806,0.182836,35.073,-2083.249558848,-2096.2942159401,-2108.149115968,-1941.7349841861
CC(O)C12CC3C1N3C2,2.0458,77.18,-0.2339,0.0612,0.2952,1110.5626,0.170869,32.729,-1882.0482106331,-1894.582075399,-1905.843979422,-1746.40147263
CC12CC(C3CC13)C2=O,2.6552,78.66,-0.2288,0.0057,0.2345,985.7586,0.160362,30.671,-1904.0329884481,-1916.1740325801,-1926.842940598,-1774.6293374861
CNc1coc(=O)[nH]1,5.7927,60.2,-0.2011,0.036,0.2372,995.181,0.108102,27.072,-1388.4264134001,-1396.140381537,-1403.844937039,-1294.386659642
CC1=CC(=O)CN(C1)C,4.1268,85.02,-0.219,-0.0439,0.1751,1291.6171,0.170445,33.849,-1944.843036263,-1956.943919819,-1968.205823842,-1809.678852681
OC1CCC1(C=O)C#N,3.4457,69.96,-0.2763,-0.0649,0.2115,1057.8561,0.123425,31.342,-1630.5206406181,-1639.3791851711,-1648.269105174,-1521.6126886141
CN1C=CC=CNC1=O,1.9328,79.37,-0.1959,-0.0253,0.1706,1080.6657,0.138123,30.552,-1720.537434177,-1730.5098072051,-1739.992723213,-1604.730020718
CC1N2CC2CCC1=O,2.173,78.12,-0.2178,-0.0191,0.1987,1080.3321,0.171901,32.258,-1927.044998496,-1939.539957704,-1950.801234218,-1791.688169651
CCNC1CC1(O)C#N,4.4021,79.0,-0.2275,0.0115,0.239,1584.6801,0.157694,35.926,-1803.023492227,-1813.6880076821,-1824.3569157,-1675.2545022101
CCC(=O)N1C2CCC12,3.2726,82.0,-0.2329,0.0122,0.2451,1447.1882,0.169968,33.361,-1918.297523036,-1930.325615548,-1941.587519571,-1784.073975445
O=C(C#C)C12CC(C1)N2,1.9446,76.91,-0.249,-0.0667,0.1823,1109.2603,0.123648,29.894,-1612.4571665441,-1621.6508009031,-1630.540093397,-1503.9853332951
OC1COC(C1)OC=O,4.1931,65.87,-0.2719,0.0056,0.2775,1395.2452,0.13515,30.888,-1651.2447528521,-1660.848778097,-1670.331694105,-1536.605761151
C1CC2COCC3C1N23,0.4379,76.66,-0.2203,0.0817,0.302,922.7674,0.175496,28.228,-1917.2991562171,-1930.809424987,-1942.07132901,-1780.473328803
CC(C)c1[nH]ccn1,3.3226,73.63,-0.214,0.0375,0.2515,1006.5624,0.155191,29.827,-1747.58746464,-1758.50612124,-1768.582660762,-1628.1348514001
COC1(C)CCOC1C,1.933,80.83,-0.2431,0.0773,0.3204,1198.9697,0.204308,37.654,-2113.3448904881,-2127.4073671781,-2140.448259216,-1959.123886085
C#Cc1[nH]c(cn1)C#N,3.5919,82.82,-0.2466,-0.0597,0.1869,1270.1504,0.078961,27.198,-1392.02831506,-1398.038596262,-1404.556532245,-1309.072252769
CC1OC(=N)CC=C1C,3.5731,83.18,-0.245,0.012,0.2569,1214.7095,0.170698,34.241,-1946.803374379,-1958.822054256,-1970.083958279,-1812.074682043
Cc1cnc(n1C=O)O,4.4201,70.18,-0.221,-0.0548,0.1661,1075.4234,0.113386,28.925,-1557.051259389,-1565.486862876,-1573.783786874,-1453.911997622
CCOC(CC)CC#N,3.4693,83.58,-0.259,0.0324,0.2915,1549.4267,0.191549,38.643,-2064.7323957671,-2077.283203276,-2089.731099309,-1918.816472979
CC(C)(C#C)OC,1.4882,66.27,-0.2509,0.0464,0.2972,814.529,0.14436,31.893,-1585.003647794,-1594.586337733,-1604.070508759,-1474.5206482
c1c2c([nH]cn2)[nH]n1,5.0688,60.61,-0.218,0.0107,0.2287,715.3793,0.088518,21.779,-1252.8217185,-1259.932650488,-1266.450586471,-1170.343818067
N#CC1NCC2NC12,5.7024,65.17,-0.2363,0.0317,0.268,865.4388,0.121634,25.456,-1464.040620391,-1473.167738796,-1481.465290303,-1362.721134724
CC1CC2CC=CCC12,0.3184,89.26,-0.2344,0.027,0.2614,1126.4138,0.208253,33.481,-2221.832411462,-2237.0532697661,-2250.094161804,-2066.7504647111
CC(CC1CO1)N1CC1,2.7057,82.85,-0.2291,0.0804,0.3095,1548.4361,0.193068,35.552,-2014.5668162711,-2028.0783400591,-2040.526236092,-1867.144244374
COC1(C#N)C(N)C1N,4.2441,74.35,-0.229,0.0083,0.2373,1150.5249,0.14707,35.859,-1679.43998724,-1689.175161866,-1699.251073879,-1557.6436278851
c1c(ocnc1=O)C#N,2.2242,66.62,-0.28,-0.1014,0.1786,1105.8208,0.066922,24.667,-1292.7300358821,-1298.169283894,-1304.094223872,-1216.1306397611
ON=C1C2CC2C2OC12,1.8098,72.32,-0.2437,-0.0138,0.2299,1040.4689,0.125064,28.541,-1578.798838802,-1588.5459360991,-1597.435856102,-1468.76011558
OC1C2CN3CC3C12,2.3217,66.51,-0.2144,0.0646,0.2789,767.6154,0.144445,26.452,-1618.0809022021,-1629.094312661,-1638.577856178,-1503.333351444
CC(C)N1CC1(C)CO,1.6903,86.41,-0.2256,0.0714,0.297,1503.7422,0.214505,41.018,-2162.253569457,-2176.6687062051,-2190.302594248,-2001.6489159971
CC1CN2N=CN=C2C1,3.8903,76.91,-0.2472,0.0196,0.2668,1153.6613,0.151905,28.05,-1781.613512656,-1793.0285288751,-1803.104440888,-1658.3883153081
c1cc(c(=O)cnc1)N,4.5552,86.64,-0.2107,-0.067,0.1437,1066.8812,0.114761,28.722,-1593.500119654,-1602.129623422,-1610.425919911,-1490.43427644
N=C1NC23CC(C2)OC13,3.9557,73.85,-0.246,0.0134,0.2594,954.848,0.138423,27.502,-1638.763598842,-1649.7788918281,-1659.261807836,-1521.500992012
CC1(CC#N)CC=CC1,3.9711,83.31,-0.2509,0.0138,0.2647,1209.697,0.171278,33.653,-2000.850724549,-2013.107857846,-2024.369761869,-1865.8308680371
O=C1CC=C2CCC2C1,2.9733,82.42,-0.236,-0.0129,0.2231,1175.5666,0.160705,30.252,-1927.1736378411,-1939.2462834921,-1949.914564001,-1798.222420868
CC1C2NC2(C)C2CN12,1.3468,81.2,-0.2336,0.0863,0.3199,1081.7744,0.183938,33.15,-1968.47690773,-1981.9526635051,-1993.807563533,-1825.707942577
CCNc1c(nc[nH]1)O,1.9689,74.78,-0.19,0.035,0.225,1227.2554,0.149102,33.067,-1721.976312314,-1732.379156516,-1742.455068529,-1599.943382066
c1c(nnn1CC#N)O,2.6158,65.36,-0.245,-0.0252,0.2199,1257.6848,0.090206,27.406,-1341.052621445,-1347.7788904161,-1354.889822404,-1251.584898261
CC1(CNCC1=O)C#N,3.2814,72.17,-0.2434,-0.0493,0.1941,1038.4137,0.136325,31.835,-1709.826483056,-1719.4907491651,-1728.973037664,-1594.287643449
O=CC(=O)C1NC1C#C,3.0008,69.29,-0.2414,-0.0809,0.1605,1074.9743,0.097257,31.213,-1461.2193399271,-1468.014007379,-1475.717935372,-1366.848261417
CC1CN2CC2CC1=O,1.448,78.36,-0.2301,-0.0176,0.2125,1128.1419,0.171719,32.247,-1927.526297899,-1939.9735664231,-1951.235470446,-1792.467535829
CC1NC(=O)CC1C#C,3.4871,78.11,-0.2415,0.028,0.2695,1224.3994,0.147519,33.398,-1813.6773400291,-1824.159877874,-1834.235789887,-1691.768656563
N=C(C#N)N1CC(=O)C1,3.4143,70.88,-0.2653,-0.0635,0.2019,1259.7258,0.099952,29.172,-1452.867822646,-1460.113669069,-1467.817597062,-1357.296946928
COC1C2C3CC3(O)C12,2.3853,75.3,-0.2322,0.087,0.3192,1090.0436,0.158869,32.135,-1821.930965906,-1833.625851139,-1844.294131648,-1693.0111243831
CC12OCC1C(O)C2=O,2.56,68.61,-0.2337,-0.0408,0.1928,1024.6677,0.133765,31.982,-1670.0342548391,-1679.618199796,-1689.101115804,-1554.696218112
CN1C2C3NC3C2C1=O,4.7325,72.41,-0.2277,0.0325,0.2602,958.0106,0.137074,28.893,-1661.940016248,-1672.306464928,-1681.789380936,-1545.570354725
[O-]C(=O)C1[NH2+]CC11CC1,5.0233,71.72,-0.2447,0.0178,0.2625,1108.4091,0.148637,30.772,-1750.2851258311,-1761.174289508,-1771.250201521,-1628.007467073
O=CC1=CC2COC2C1,3.8342,77.12,-0.2525,-0.0616,0.1909,1191.1398,0.136848,28.193,-1740.6829831131,-1751.087709842,-1760.569998341,-1624.882472253
CC1C2CC3CC2C13O,1.2903,81.32,-0.2456,0.0753,0.3208,1007.0605,0.184114,32.286,-2020.213142253,-2033.9618644431,-2045.816764471,-1877.4837101671
CCC(=O)C1(O)CC1O,3.4077,73.58,-0.2347,-0.0239,0.2108,1283.8955,0.155822,36.392,-1813.7651912891,-1824.519440531,-1835.188348549,-1685.7765731221
CC(=O)C1C2CCC1O2,1.9465,74.33,-0.2399,-0.0234,0.2165,1096.4348,0.159534,30.891,-1860.4455857991,-1872.2032219321,-1882.87212995,-1732.105562592
[NH3+]CCC(O)CC([O-])=O,8.3224,72.62,-0.2434,0.0357,0.2791,1646.392,0.171405,35.233,-1849.8231134471,-1861.5945547781,-1872.8564588011,-1715.0517504991
CC1(C)COC1C(N)=O,2.6289,74.67,-0.2351,0.0276,0.2626,1162.7147,0.169533,36.158,-1892.1178475561,-1903.749981889,-1915.011885912,-1757.503989367
CC(C=O)C#CC(C)=O,2.4607,81.81,-0.2612,-0.0579,0.2033,1840.069,0.131217,35.262,-1737.5015124831,-1745.901347957,-1755.384263965,-1625.7672599431
[NH3+]CC1NC1C([O-])=O,6.8094,61.71,-0.2391,0.0218,0.261,942.7793,0.13231,28.039,-1491.533672208,-1501.0084305991,-1509.898978111,-1384.0464005801
c1c(c(no1)C=O)N,2.7945,59.5,-0.2268,-0.0716,0.1552,835.1396,0.084613,24.693,-1236.768783262,-1243.249696214,-1249.768259706,-1155.1813181
CC1(CC2CC12O)C=O,3.5873,75.47,-0.245,-0.0194,0.2256,1062.1983,0.156817,34.409,-1847.5697286281,-1858.7695092601,-1869.4377897691,-1719.0332951041
C[NH2+]CC(=N[O-])C(C)=O,4.4983,80.26,-0.1852,-0.064,0.1213,1438.7778,0.156642,35.321,-1728.155393437,-1738.798573586,-1749.467481604,-1600.013035565
COC12CC1COC2C,1.2657,78.43,-0.2476,0.0849,0.3325,1146.3843,0.181841,34.364,-1976.4895701511,-1989.449513528,-2001.304413556,-1834.721481853
CC12CC3(O)C=CC1C23,1.1994,79.75,-0.2213,0.0164,0.2378,1018.0686,0.159013,32.212,-1896.8342052,-1908.777583997,-1919.446492015,-1767.443104418
c1c(oc2n1ncn2)N,4.9987,66.21,-0.2146,0.0119,0.2265,1001.9161,0.092659,25.333,-1350.86372466,-1358.241975482,-1365.35290747,-1259.946455686
NC(=O)NCCOC=N,2.1492,70.75,-0.2492,0.0265,0.2758,1428.8867,0.14731,35.122,-1673.828801762,-1683.452279786,-1693.52756429,-1553.380959248
O=C1C(OC11CC1)C#N,4.3458,69.42,-0.2763,-0.0588,0.2175,1123.7568,0.099146,28.855,-1489.6812656401,-1497.120384835,-1504.824312828,-1394.070856855
C1NC2COC1C1NC21,2.4125,72.56,-0.2159,0.0705,0.2863,869.8392,0.164822,27.68,-1792.418590127,-1805.226676326,-1815.894956835,-1661.648852072
OC12C3CC=C1C=CC23,1.2975,79.33,-0.196,-0.0232,0.1729,891.7821,0.136798,29.012,-1744.3463806551,-1755.072391992,-1764.555308,-1627.7796813061
OC1C2C3NC3C12O,2.6696,60.01,-0.2178,0.061,0.2787,768.9333,0.118588,27.191,-1408.827358499,-1417.935651634,-1426.233203141,-1307.263771831
CC1C(=O)C(O)C1(C)C,2.3558,78.57,-0.2447,-0.0212,0.2235,1167.1273,0.179198,38.281,-1997.4458607151,-2009.606357626,-2021.461257654,-1856.279553548
CC12OCCC1CC2O,2.3675,77.58,-0.2368,0.069,0.3058,1038.0799,0.182941,33.797,-1986.4255476571,-1999.7117957141,-2011.566695742,-1844.100858876
CCN1C(C)C1CO,2.6531,75.82,-0.2132,0.0666,0.2798,1099.8544,0.187093,35.094,-1878.552357994,-1891.1527387141,-1903.008266251,-1739.51142381
CC1=CC2OC1(C)C=C2,1.7464,78.9,-0.2099,-0.01,0.1999,986.7619,0.15869,32.229,-1904.308464899,-1916.1928578501,-1926.861765868,-1775.0133729941
CC12NC1COC2C#N,6.0491,72.54,-0.2581,0.0186,0.2768,1052.5761,0.136634,30.414,-1682.3233910951,-1692.3371797171,-1701.820095725,-1566.347177715
CC12OC(N)=NC1C2O,2.234,68.91,-0.2187,0.0466,0.2653,1024.1799,0.136003,32.523,-1640.649890896,-1650.468524219,-1659.951440227,-1524.245088869
CCC1CC2CC12,0.2476,70.65,-0.249,0.0901,0.3391,851.187,0.172426,27.427,-1774.7837047,-1787.1895576301,-1797.859093157,-1650.115236652
CC12OC1C1C(C#C)C21,2.6071,78.66,-0.2237,0.0387,0.2624,1069.1535,0.133352,31.985,-1715.6535316301,-1725.660417653,-1735.143333661,-1600.033743362
COCC1OC2CCC12,2.3293,79.26,-0.2375,0.075,0.3124,1443.5782,0.182135,32.905,-1955.5113167721,-1968.5522088101,-1980.407108838,-1814.318654227
N=C1CC=C2CCC2O1,3.3237,80.23,-0.2477,0.0013,0.249,1114.5747,0.149522,29.388,-1803.701201947,-1814.993226402,-1825.068510906,-1681.0307225551
CC1=NC(=N)OC(N)=N1,5.6893,74.34,-0.2339,-0.0365,0.1974,1119.2599,0.112516,30.885,-1506.204832628,-1514.01606466,-1522.312988658,-1404.498173908
CCCCCC#N,4.2049,69.24,-0.3144,0.038,0.3523,1423.1874,0.159492,29.577,-1697.202256994,-1707.7983739681,-1717.875540999,-1580.4956231381
CC12CC3C(C13)C2C#N,4.3159,79.18,-0.2676,0.0254,0.2931,1020.0613,0.148472,30.268,-1835.4675900541,-1846.6592130691,-1856.735125082,-1712.8705292151
CC#CC(C)CC(C)O,1.4574,91.92,-0.2368,0.0629,0.2997,1970.874,0.202091,41.639,-2155.5040826531,-2168.4546133951,-2181.495505433,-2004.1106338041
CC12CC1CC(C)(C)C2,0.1621,91.98,-0.2528,0.0821,0.3349,1266.0598,0.229132,38.392,-2351.2448475501,-2367.5079983031,-2381.734882351,-2182.993996925
OCC1=CCC(C1)C#C,1.822,84.47,-0.2312,0.0283,0.2595,1534.9214,0.158133,34.509,-1897.1410571011,-1908.1764303751,-1918.844710884,-1769.490666285
CC1(C)C2CC(C2)C1O,1.2997,84.51,-0.2581,0.0783,0.3364,1066.8849,0.206689,35.842,-2159.0702163001,-2174.0068130271,-2187.047077556,-2003.4266489941
CCC1=C(N)OC(=N)N1,3.1341,77.52,-0.1837,0.0369,0.2206,1290.632,0.147821,34.512,-1723.135948946,-1733.1961732341,-1743.2720852471,-1601.3138617221
OC1(C2CC2)C2CC1O2,1.6733,75.9,-0.2359,0.0573,0.2932,1113.9047,0.158518,31.897,-1804.1931690031,-1816.068776828,-1826.737684846,-1675.0662495101
COC(C=O)C(O)C=O,2.7891,66.75,-0.2522,-0.0525,0.1998,1283.842,0.130895,34.476,-1630.6938331021,-1639.393617878,-1648.876533886,-1516.773339206
C#CC12CC1C=CC2,0.7564,76.41,-0.23,0.0133,0.2433,875.4116,0.13083,27.735,-1667.767692331,-1677.6522140991,-1686.542761611,-1560.5207566501
CN1C(C=O)C1C#N,4.3356,64.1,-0.2574,-0.0613,0.1961,826.1925,0.105525,27.832,-1401.405182047,-1408.811043265,-1416.515598767,-1307.787741846
CN1C2C3OCC2(C)C13,2.0733,79.1,-0.2062,0.0829,0.2891,1047.1666,0.170575,32.016,-1877.065161664,-1889.641069533,-1900.902346047,-1741.743473323
COC(CO)C(C)C=O,2.2467,75.65,-0.2468,-0.0301,0.2168,1342.646,0.178854,38.204,-1931.6189115971,-1943.359604987,-1955.214505015,-1791.704484885
CC12NC1C1OC=NC21,3.0766,71.3,-0.2319,0.0276,0.2596,952.7698,0.137867,27.988,-1667.777732475,-1678.4723683621,-1687.95528437,-1550.847077906
C1C=CCN1CC#N,4.2813,70.45,-0.2254,0.0095,0.2348,1048.8541,0.131435,26.913,-1592.006648234,-1601.558590232,-1610.449137744,-1485.126177809
O=C1NCC2C3OC1C23,4.487,67.28,-0.2377,0.0092,0.2469,915.1071,0.127307,26.564,-1619.6189267611,-1629.649658126,-1638.539578129,-1509.373125569
c1cc(=O)oc(c1N)F,4.8387,66.68,-0.2132,-0.0586,0.1546,1087.9808,0.088892,28.255,-1400.890624667,-1407.710392479,-1414.820696958,-1311.144287487
CCC1(O)COCC1=O,0.9209,70.89,-0.2525,-0.0389,0.2137,1095.3678,0.157759,34.079,-1823.258147441,-1834.412747425,-1845.081655443,-1694.6457853281
COC1COC2CC12O,2.0085,70.97,-0.2304,0.0742,0.3046,1148.9819,0.158168,33.173,-1787.5873983361,-1798.939663655,-1809.608571673,-1658.8426318241
COCC1NC1C#CC,1.5199,86.47,-0.2357,0.042,0.2777,1823.9403,0.168529,36.297,-1884.9071416371,-1895.961340181,-1907.223244204,-1752.711075625
O=C1C=CC2C3CC2C13,3.6174,78.58,-0.2349,-0.0548,0.1801,967.3532,0.139052,26.396,-1777.8861091961,-1789.0181188561,-1798.501034864,-1661.1744552681
CC1CC1C1C(C)C1O,1.2041,86.42,-0.2319,0.0764,0.3083,1397.3899,0.20436,38.258,-2145.7118047081,-2159.7203156241,-2172.761207662,-1992.0248104641
N=C1NC23CC4C2OC134,4.0497,72.12,-0.2371,0.0073,0.2444,871.5045,0.112551,26.859,-1454.621082792,-1463.831659894,-1472.127956383,-1350.753910585
OC(C=O)C1CCCO1,2.8099,72.22,-0.253,-0.0337,0.2193,1315.7952,0.158853,32.288,-1819.8639512601,-1831.186723656,-1841.855631674,-1691.748576275
OCC1=CCCN2CC12,1.864,81.44,-0.2136,0.0233,0.2369,1249.1806,0.172055,32.561,-1909.2783361791,-1921.6760314921,-1932.937935515,-1773.99304336
CC#Cc1c(con1)N,4.1991,80.89,-0.2152,-0.0244,0.1908,1413.863,0.112221,31.282,-1543.7769340031,-1551.536710297,-1559.833634295,-1442.5879702081
COC(CO)C1NC1C,2.9331,79.11,-0.2346,0.0622,0.2967,1245.0356,0.193558,36.904,-1972.7333012771,-1985.9875463751,-1998.4354424081,-1824.926066363
O=C1COC(O1)C1CO1,3.2445,60.52,-0.2736,0.0025,0.2761,1000.2441,0.112635,27.207,-1514.4038652221,-1523.05219426,-1531.349118258,-1411.577102937
CC1C(C)C2(C)OCC12,1.6278,84.72,-0.2356,0.0718,0.3074,1142.8325,0.204913,36.546,-2152.2322507271,-2166.7264536091,-2179.766718138,-1997.4803737101
CC12C(O)C1CNC2=O,4.86,72.07,-0.2363,0.0359,0.2722,1005.9971,0.148135,32.552,-1769.6544461341,-1780.262485779,-1790.338397792,-1647.087505727
CC1(COC1=N)N1CC1,3.1079,76.75,-0.2414,0.0249,0.2663,1090.52,0.158695,32.778,-1789.771757165,-1801.196813528,-1811.865721546,-1660.847523079
CC(C)OC1OCC=C1,0.8902,81.55,-0.2504,0.0107,0.2611,1416.1224,0.181117,34.825,-1992.326014784,-2005.061309939,-2016.916209967,-1851.417613816
O=CC12CN1CC21CO1,4.0826,70.38,-0.2498,-0.0466,0.2031,1051.6174,0.122848,29.245,-1580.735331576,-1590.0431725731,-1598.933092576,-1471.382475691
CC1(C#C)C2CC1C2O,1.8287,82.31,-0.2492,0.034,0.2833,1066.4506,0.158116,34.101,-1856.3592471911,-1867.9367882411,-1878.605696259,-1727.4111677631
COC12CC1(C)OC2,1.874,68.83,-0.2276,0.0787,0.3063,957.7467,0.151657,30.778,-1678.1743015871,-1688.9015679421,-1698.978107464,-1558.338280348
N#CC12CC(C1)C21CO1,4.4303,74.57,-0.277,0.0176,0.2946,1014.1664,0.124937,28.421,-1636.3765546061,-1646.0182303911,-1654.908150394,-1526.7890103551
CC1(OCC11CO1)C#N,5.1312,69.02,-0.2851,0.0008,0.2859,1026.7188,0.12222,31.129,-1603.1656407811,-1612.0379905321,-1620.927283026,-1494.265218885
O=CN1C2C3C2C2C3C12,4.0805,73.52,-0.2276,0.0288,0.2564,970.4037,0.126207,25.824,-1653.719020839,-1663.903491909,-1672.793411912,-1543.99844468
CC1(CC1C#C)C1CC1,0.9212,90.5,-0.2331,0.0511,0.2842,1365.3358,0.180729,36.752,-2054.6489536461,-2067.3378131351,-2079.192713163,-1913.7888708711
[NH3+]CC#CC#CC([O-])=O,22.6486,115.66,-0.1791,-0.0726,0.1065,2250.0576,0.098441,33.21,-1424.9850877401,-1430.9991339961,-1438.7024344801,-1332.2994984041
CC12CN1C(C)(CO)C2,0.8313,82.06,-0.2289,0.0666,0.2955,1263.0862,0.192654,37.326,-2025.864488307,-2039.3302039381,-2051.778099971,-1877.57595399
O=C1CC2CC(CO2)N1,3.9169,71.04,-0.2384,0.0285,0.2669,976.3988,0.151394,28.284,-1783.0398406131,-1794.6192641901,-1804.695176203,-1659.7079667351
CN1CCN(C1=O)C=O,6.6503,72.57,-0.2462,-0.0083,0.2379,1177.4055,0.13679,30.568,-1681.628111123,-1691.230253841,-1700.713169849,-1566.159552524
N#CC1CC=CCN1,4.4327,70.14,-0.2444,0.0051,0.2495,976.5657,0.13316,26.864,-1598.896069545,-1608.651324459,-1617.541871971,-1491.472176326
N#CC12NC1C1CC2O1,3.7232,69.48,-0.2604,0.0042,0.2646,947.558,0.114919,26.173,-1526.251235142,-1535.497580257,-1543.794504255,-1422.510192244
c1c(c(c[nH]1)NC=O)N,4.4658,74.81,-0.1923,0.0242,0.2165,1213.6111,0.12636,31.328,-1611.225366377,-1620.038730282,-1628.928650285,-1502.634306418
OC1CC1C1=CN=CO1,1.6857,72.3,-0.2266,-0.0046,0.222,1131.8644,0.125452,28.744,-1630.7641141101,-1640.243265064,-1649.133185067,-1521.366705086
CCN=c1n(cno1)C,3.5446,77.32,-0.2137,0.0053,0.219,1293.5365,0.14706,32.382,-1696.850851954,-1706.933039057,-1717.00895107,-1576.112472773
CC12CC3C=CC1CN23,1.3393,82.3,-0.2122,0.0102,0.2223,923.8598,0.173355,30.026,-1950.7039703231,-1964.0874822751,-1975.349386298,-1813.9666216781
COC1C2CC(C)OC12,0.7583,78.33,-0.2226,0.0801,0.3027,1135.5406,0.182275,33.645,-1973.1756951221,-1986.2203522141,-1998.075252242,-1831.646060244
CC(=O)C1=CCCCC1,3.0447,86.68,-0.2366,-0.0394,0.1971,1377.8533,0.183207,33.879,-2070.199254175,-2083.251441375,-2095.106341403,-1928.905562681
C1CN=COCC(=O)N1,2.5746,70.37,-0.2442,-0.0034,0.2409,1059.37,0.138028,29.829,-1651.885439541,-1662.035397616,-1671.518313624,-1535.63374971
C1C2C3C4C5C(C5N14)N23,0.3476,72.19,-0.2031,0.0749,0.278,744.8019,0.140983,23.371,-1700.9466031971,-1712.8297411301,-1722.312657138,-1582.9711461431
CC1C=CC2NC12C#N,3.1866,78.34,-0.2557,-0.0126,0.2432,1051.2205,0.137247,30.323,-1739.6708110961,-1749.8452420221,-1759.32815803,-1623.6431419781
CC1OC1C1=CNN=N1,3.2436,70.91,-0.2499,-0.0063,0.2436,1180.8245,0.125278,28.649,-1565.872780911,-1575.1956821241,-1584.084974618,-1456.486667049
Cc1ccnc(=O)[nH]1,6.3928,67.53,-0.2336,-0.0533,0.1802,887.4296,0.109187,25.285,-1462.211431656,-1470.3502233861,-1478.054778888,-1367.826547948
CCC1CC2C3CC1C23,0.2285,87.88,-0.2482,0.0859,0.3342,1236.694,0.208476,32.699,-2208.394306227,-2223.8191049561,-2236.859369485,-2052.9465217291
CC1OC1C(O)C1CN1,3.6798,75.74,-0.2387,0.0494,0.2881,1417.8555,0.169625,35.083,-1840.7091727311,-1852.426020779,-1863.687924802,-1706.258466882
CC1OCC(CO1)(C)C,1.4788,81.79,-0.2518,0.0786,0.3304,1262.0302,0.205153,37.034,-2126.4516709711,-2140.938343745,-2153.979235783,-1971.1538611241
CC1CC11COC1CO,2.7883,78.8,-0.2431,0.0599,0.303,1343.4813,0.181535,35.096,-1963.5854750751,-1976.3107300861,-1988.165630114,-1822.394067548
CCOC1COCC1C,1.9054,82.49,-0.2389,0.079,0.3179,1425.8801,0.205035,36.411,-2114.2384633041,-2128.336708007,-2141.376972536,-1960.451695129
Cc1c(=NO)cnon1,3.7255,72.78,-0.2387,-0.0689,0.1698,1108.4319,0.099309,29.56,-1336.146128574,-1343.5852477691,-1351.289175762,-1239.584416145
CNc1cnoc1OC,3.0467,73.1,-0.197,0.0098,0.2069,1260.4765,0.135513,31.811,-1618.291745226,-1627.624686583,-1637.1076025911,-1503.803983194
CN1C2COC(C)(C)C12,0.7282,81.56,-0.2174,0.0799,0.2973,1080.7237,0.193556,35.693,-2039.352794262,-2053.202545401,-2065.650441434,-1890.343879613
COC(=O)C1COCO1,2.3998,64.84,-0.2618,0.0045,0.2663,1281.1423,0.135572,30.312,-1647.8838146481,-1657.3491604041,-1666.8320764121,-1533.8748419831
Cn1cccc1C#N,4.4471,72.4,-0.2291,-0.0215,0.2076,883.5896,0.109159,25.861,-1500.182001246,-1508.083594574,-1515.788150076,-1406.491142492
Cc1c(n[nH]n1)C(=O)N,3.1469,68.48,-0.2548,-0.0299,0.2249,1109.9954,0.114058,30.435,-1499.94731288,-1507.851416244,-1516.147712733,-1397.513998738
C1OC2C3CCC12CC3,1.8105,80.42,-0.248,0.0761,0.3241,947.9973,0.186873,29.114,-2016.726702249,-2031.1468590691,-2043.001759097,-1873.357210983
Cn1cccc(c1=O)N,2.527,81.56,-0.1826,-0.014,0.1687,1093.1,0.138105,31.533,-1737.9890869761,-1747.9325945901,-1757.415510598,-1622.0153836321
CC12CC1N1C2CC1=O,3.8939,75.79,-0.2368,-0.005,0.2318,1052.8552,0.147642,30.252,-1780.680406773,-1791.8582245901,-1801.934136603,-1657.8335973521
N#CCC12CC3CN1C23,4.7475,75.5,-0.253,0.0331,0.2861,1119.6656,0.137417,28.414,-1707.184042657,-1717.6596779031,-1727.142593911,-1591.285640393
CC12CCC(C)(OC1)O2,1.4971,77.19,-0.2455,0.0807,0.3263,1048.7006,0.182955,33.428,-2008.1812846871,-2021.6162523771,-2033.4711524051,-1865.4945232131
Cc1c([nH]cn1)NC=O,2.8419,76.37,-0.2027,-0.0071,0.1956,1201.1277,0.125812,30.111,-1623.993292,-1632.9076848541,-1641.796977348,-1515.662648276
C(=O)Nc1nc(on1)N,5.6828,63.67,-0.2414,-0.0148,0.2266,1265.3631,0.090358,28.171,-1310.287737702,-1316.931802994,-1324.042734982,-1220.275964215
COC1C2C3CN=C1N23,1.3774,74.11,-0.2374,-0.0461,0.1913,1028.2268,0.136132,28.276,-1615.3004098231,-1625.74404211,-1635.226958118,-1499.0047943621
C#CCCc1ccc[nH]1,1.5471,86.09,-0.2004,0.0372,0.2376,1624.2371,0.148095,32.75,-1856.456511086,-1866.9352838771,-1877.01119589,-1735.4420279451
CC1C2CC3CC2C13C,0.2145,88.74,-0.2585,0.0875,0.346,1053.3388,0.207718,33.37,-2203.333446142,-2218.7300069661,-2231.770899004,-2047.5813197791
Cc1c(n(nn1)C)C#C,3.8801,81.91,-0.2372,-0.0292,0.208,1144.6922,0.123102,31.98,-1617.452138184,-1625.915979576,-1634.805899579,-1509.577065994
OCC#CC1CC2OC12,2.7981,78.27,-0.2439,0.0299,0.2738,1705.2631,0.134596,31.663,-1684.2774541211,-1693.782960453,-1703.265876461,-1570.970036518
CCC12NC1CC2=NO,2.0776,80.31,-0.227,0.012,0.239,1253.5287,0.158182,34.124,-1761.3248916681,-1772.5058470301,-1783.174755048,-1632.741394969
C1C2C1C1COCCC21,1.4153,80.63,-0.2352,0.0814,0.3166,1022.3722,0.186357,29.829,-2020.47857856,-2034.6395741631,-2046.494474191,-1877.552736157
c1c(con1)NCCO,5.3508,71.68,-0.2065,0.0011,0.2076,1583.9208,0.136648,30.948,-1620.675651917,-1630.404551453,-1639.887467461,-1505.411661252
CCC12C(C)N1CC2=O,2.2397,79.99,-0.2368,-0.021,0.2157,1168.1773,0.169486,34.534,-1916.126341896,-1928.0508954231,-1939.312799446,-1781.3763142541
CC1(CN1)C#C,1.9146,56.0,-0.2444,0.0441,0.2885,564.5299,0.106988,23.611,-1238.333790708,-1245.890881595,-1253.003068601,-1154.908979194
CC1=C(F)C=NC(=N)O1,3.2292,71.05,-0.2285,-0.0738,0.1547,1101.6776,0.099949,28.539,-1448.88690555,-1456.4145035141,-1464.118431507,-1352.947682049
CN1CCN(C=O)C1=N,5.4311,76.29,-0.2253,-0.0086,0.2168,1183.3024,0.149349,31.312,-1731.641833441,-1742.175199515,-1752.251111528,-1609.224240176
C1C=CC23OC12C1OC31,0.651,67.2,-0.243,-0.0046,0.2384,833.6446,0.113132,25.668,-1556.741269943,-1566.184025375,-1574.480949373,-1452.956928924
Cc1ccc([nH]1)N,1.4242,64.74,-0.1766,0.0551,0.2317,779.2426,0.126563,26.483,-1464.24205078,-1473.027804289,-1481.325983305,-1365.741335541
CC#CC1NC1C,1.2623,70.74,-0.2317,0.0455,0.2773,1016.8428,0.135527,28.373,-1523.3264156931,-1532.360035257,-1541.251210278,-1420.189036453
CC(C)(CNC=O)CO,3.3811,79.59,-0.2503,0.0314,0.2817,1513.58,0.191799,39.765,-2017.2964804211,-2029.87866338,-2042.326559413,-1870.4480792591
CC1C(O)C(=O)N1C=O,4.5106,68.06,-0.2557,-0.0465,0.2092,1167.6806,0.122149,32.116,-1596.5918564971,-1604.982279336,-1613.872199339,-1488.2913332051
COC1C2CC(C)=CC12,0.6771,84.95,-0.2098,0.0285,0.2384,1189.7167,0.182284,33.914,-2033.579711462,-2046.640683788,-2058.495583816,-1892.003640918
OCC1CN(C=O)C1=O,5.0543,68.59,-0.2639,-0.0472,0.2167,1292.832,0.123648,30.662,-1594.943390354,-1603.6576078371,-1612.5475278401,-1486.4182188401
CN(C)c1cc[nH]n1,1.3883,71.68,-0.1834,0.0355,0.2189,975.9484,0.143754,29.174,-1609.796528384,-1619.871185379,-1629.354101387,-1496.079347404
OC1CCC2C3CC3C12,1.2348,80.21,-0.2374,0.0682,0.3056,1029.2103,0.184954,31.634,-2020.7986081501,-2034.5793332991,-2046.434233327,-1878.3710078931
CC(C)C1C2C3OC3C12,1.787,81.46,-0.2272,0.0567,0.284,1197.9766,0.180988,34.16,-1986.603132704,-1999.7481912361,-2011.602463755,-1845.3797222181
OC1C2OCC12C#N,3.1928,59.46,-0.2685,0.001,0.2694,843.7497,0.095612,25.39,-1322.8812158231,-1330.148397552,-1337.259957049,-1235.075136471
CC1C2CC1(O)C=C2,1.0735,71.72,-0.2259,0.0146,0.2405,821.819,0.153827,29.608,-1741.4272087871,-1752.825909772,-1762.901821785,-1620.6812994981
N#CC12C3CN=C1OC23,3.7296,69.3,-0.2477,-0.0885,0.1593,923.2934,0.088494,26.003,-1355.115725644,-1362.436245638,-1369.547177626,-1264.910679385
NC12C3NC3C1OC2=O,6.0289,64.32,-0.2414,0.0059,0.2473,900.829,0.113396,28.237,-1479.631081496,-1488.460760635,-1496.757684633,-1375.933336719
C#CC1C2NC1C21CO1,2.0471,76.59,-0.2447,0.0424,0.2871,1168.7344,0.123602,29.606,-1585.158015008,-1594.647206106,-1603.537126109,-1475.635731693
CC1CC2(CO2)C2CC12,2.0406,81.9,-0.2516,0.0797,0.3313,1174.6086,0.183479,32.644,-2029.4613698951,-2043.0368996011,-2054.891799629,-1887.1398186591
CC1C2(CC2)OC1(C)C,1.6056,85.82,-0.2201,0.0814,0.3015,1222.0781,0.203006,38.43,-2154.906066576,-2169.1141253541,-2182.155017392,-2000.5187722881
N=C1OC(=O)CC11CC1,2.8697,70.84,-0.2754,-0.0123,0.263,1088.3045,0.124995,28.9,-1656.441154881,-1665.890185403,-1674.780105406,-1547.297259493
C1C2C3C4OCC(C13)C24,1.5166,76.72,-0.232,0.0956,0.3276,869.6544,0.164088,25.52,-1897.34248749,-1910.6105377861,-1921.279445804,-1766.7854749861
C#CC1C2C1C1CC2O1,1.9627,79.2,-0.2447,0.0451,0.2898,1141.236,0.136754,28.767,-1734.8615821201,-1745.5875934571,-1755.069881956,-1618.5697317131
C1CC1n2c(=O)[nH]nn2,0.7706,68.1,-0.2419,-0.0254,0.2165,1093.8569,0.114017,27.685,-1455.855392995,-1464.457913876,-1472.754210365,-1352.818415195
CC(NC1(C)CC1)C#N,4.6409,83.58,-0.2384,0.0352,0.2736,1432.3487,0.18102,37.502,-1986.614427866,-1998.9299195001,-2010.784819528,-1845.952637935
O=C1C2CC2N2CC12,2.4588,64.2,-0.2423,-0.0314,0.2109,754.4461,0.120551,24.336,-1507.01933931,-1516.5480634751,-1524.845614982,-1405.472695385
N#CC12CCC1C=CC2,4.1882,80.7,-0.2572,0.0058,0.263,1034.0125,0.149852,29.52,-1865.840280672,-1877.1103423121,-1887.186254325,-1743.324796003
CC1CC2OC2(C)C1O,2.3817,77.48,-0.2494,0.0744,0.3238,1141.6638,0.182092,34.965,-1989.9439906201,-2002.962292334,-2014.817192362,-1848.058558139
CCC1COCC1(C)C,1.6718,87.85,-0.2389,0.0726,0.3115,1334.0651,0.228524,38.995,-2300.236523467,-2315.9895094031,-2330.216393451,-2132.735546097
C#CC1CCCCC=C1,0.9899,90.35,-0.2393,0.0143,0.2535,1343.5077,0.183502,34.387,-2077.787093003,-2090.9610169491,-2102.815289468,-1936.314561444
CC(=NO)C1C2CC1C2,0.4775,82.99,-0.2391,0.0135,0.2526,1285.9674,0.170461,33.144,-1870.016353067,-1882.297331706,-1893.559235729,-1735.174081602
CC1(C)OC2CC12C#N,2.8778,76.93,-0.2586,0.0119,0.2706,1065.7917,0.145904,33.324,-1792.312541106,-1802.8346120181,-1812.910524031,-1670.070650361
COCc1cnncn1,4.2013,73.61,-0.2349,-0.0692,0.1657,1379.6971,0.124729,28.618,-1574.046713145,-1583.102295524,-1591.991588018,-1465.272420558
CCC(=O)N1CCC1,3.8042,73.74,-0.2319,0.0365,0.2685,1181.5862,0.164996,30.921,-1791.139099276,-1802.31879962,-1812.987707638,-1666.4875739711
CCC1(C)C2C3CN3C12,1.6685,85.21,-0.2153,0.0644,0.2797,1144.0274,0.193877,34.955,-2041.652614747,-2055.7119538921,-2068.159849925,-1892.9336092561
COC(C#C)C(C)(C)O,0.5416,80.99,-0.2623,0.0398,0.302,1275.1789,0.176914,41.227,-1959.7206471441,-1971.259282636,-1983.114182664,-1819.356296479
N#CC12CC3CCC1N23,5.102,76.74,-0.2581,0.0035,0.2616,1048.6225,0.139057,27.6,-1733.5971514851,-1744.3401055651,-1753.822394064,-1616.997194159
O=CN1CC2CCC1C2,4.3485,79.69,-0.2328,0.036,0.2688,1107.2473,0.174927,29.359,-1957.085109344,-1970.210715097,-1981.47261912,-1821.167914962
CC1(C)C2C(O)C2C1=O,2.7819,75.92,-0.2339,-0.0102,0.2237,1058.7389,0.157181,34.753,-1856.2205677021,-1867.3795602491,-1878.048468267,-1727.5661624861
c1cnoc1OC2CC2,2.3782,72.15,-0.2286,0.0076,0.2361,1267.7671,0.12435,28.319,-1605.1491967301,-1614.561204221,-1623.451124224,-1496.376159161
NC(=O)N1CCC1CO,5.5089,73.38,-0.2353,0.0444,0.2797,1211.1996,0.160383,33.531,-1781.044361993,-1792.2228073191,-1802.891715337,-1652.393094322
CC12COC1C(=N)O2,3.5145,62.67,-0.2595,0.0036,0.2631,819.7325,0.118617,26.34,-1457.4492658551,-1466.404446794,-1474.701998301,-1356.291050001
CCC1CCCOC1C,1.2956,88.34,-0.2387,0.0805,0.3192,1388.2992,0.230073,37.673,-2302.469200489,-2318.5873966631,-2332.813653202,-2134.564107323
c1cocc1CCC=O,2.0411,75.39,-0.2286,-0.0239,0.2047,1673.4299,0.135524,30.123,-1758.9830280801,-1768.7345179401,-1778.216806439,-1644.804000476
CC1N(CC=C1C)C=O,4.4282,83.07,-0.2331,0.0124,0.2455,1295.7558,0.170507,34.116,-1957.0763242181,-1969.0046427991,-1980.266546822,-1822.3143739051
CC12CCC(CC1=O)C2,2.8713,80.99,-0.2298,-0.007,0.2228,1024.8396,0.184564,32.146,-2072.6641095271,-2086.3463157631,-2098.201215791,-1930.1292052311
CC1NC2C(O)C2C1=O,4.2032,71.66,-0.2316,-0.0192,0.2124,1018.0851,0.147984,31.66,-1749.1273717261,-1760.003357714,-1770.079269727,-1626.567961427
C1OC1C12OC3CC1C23,2.4131,72.06,-0.2336,0.0678,0.3015,1064.9375,0.136094,27.677,-1674.6834690201,-1685.373712344,-1694.856628352,-1558.530925611
CC(C)(CNCC#N)O,4.9616,80.7,-0.2424,0.0271,0.2696,1758.4199,0.180076,39.027,-1944.410682562,-1956.276250243,-1968.131150271,-1803.854314143
FC1=COC(=N)C(F)=N1,2.8718,59.23,-0.239,-0.0811,0.158,1035.6311,0.064693,25.265,-1183.945075642,-1189.4652723151,-1195.390212293,-1107.072085597
CC1CC1C1=CON=C1,3.3277,77.12,-0.2467,-0.0091,0.2376,1237.5097,0.148416,30.204,-1790.971554373,-1801.8958585541,-1811.971770567,-1669.2228857021
CC1=CCC2(O)COC12,2.5022,76.68,-0.2378,0.014,0.2518,1092.172,0.158888,32.408,-1859.0186303331,-1870.6237817791,-1881.2926897971,-1730.087493648
C1CC1C1CCCO1,1.4667,75.36,-0.2364,0.0894,0.3257,1116.4759,0.178665,29.301,-1885.6425821851,-1898.5115367571,-1909.774068289,-1752.8372049341
N#CCC12CC3OC1C23,4.6557,71.66,-0.2437,0.0288,0.2725,1120.8042,0.124719,27.945,-1638.964401722,-1648.6048224891,-1657.494742492,-1529.7709331231
CC12C3C1C1OC3C2=C1,3.0836,74.43,-0.2064,-0.0116,0.1949,837.8578,0.136054,27.796,-1709.350831234,-1720.2381123841,-1729.721028392,-1592.651727486
O=C1CCC2C3C1CN23,1.9442,73.69,-0.226,-0.0186,0.2074,969.7355,0.150457,27.922,-1790.0478611251,-1801.7314511961,-1811.807363209,-1666.7868957641
O=C1OC2CCC2O1,5.1591,56.67,-0.2921,0.0426,0.3347,791.2505,0.10885,22.987,-1437.119856782,-1445.642056511,-1453.346612013,-1343.212507423
NC(=O)OCC(O)CO,4.3738,65.42,-0.2497,0.0368,0.2865,1525.541,0.146775,35.437,-1672.9960973191,-1682.820378223,-1692.895662727,-1551.610756359
OC1CC(C2CO2)C1O,3.2704,70.4,-0.2499,0.0686,0.3185,1053.8857,0.159641,32.121,-1786.2558242381,-1798.006557772,-1808.67546579,-1656.938142009
CC12CC=CC3CC1C23,0.2737,86.2,-0.23,0.0255,0.2555,1019.7449,0.185005,31.324,-2082.277547407,-2096.2697430891,-2108.124643117,-1939.5142298351
CCn1ccc(c1N)O,0.4633,79.3,-0.176,0.053,0.229,1254.0188,0.159208,35.69,-1831.254494628,-1841.9485030061,-1852.617411024,-1703.629831681
c1nc(c(=O)on1)CO,2.3348,63.95,-0.2815,-0.1133,0.1682,1083.0858,0.088308,27.498,-1330.489134939,-1337.200971203,-1344.311903191,-1240.7854683711
CC1(O)CC1C1CC1,1.3308,76.15,-0.2446,0.0779,0.3225,1129.5769,0.175566,33.393,-1870.9023957751,-1883.192787049,-1894.455318581,-1738.21248018
OC12C3CC1=CCC23,1.2579,71.27,-0.2108,-0.0369,0.1739,740.6563,0.130709,26.329,-1568.135578365,-1578.321931962,-1587.211851965,-1460.1939902211
CCCC1(CC1O)OC,0.9779,82.62,-0.241,0.0794,0.3204,1479.8911,0.202642,39.72,-2096.2540553641,-2109.8421352501,-2122.8830272881,-1942.7302134601
CC(C)Nc1cc[nH]c1,1.3251,86.46,-0.1671,0.0558,0.223,1480.9205,0.183161,36.251,-2010.800507253,-2023.4962693411,-2035.351169369,-1869.43716226
CN1CC(C1)(C(=O)N)O,2.3143,72.93,-0.2222,0.0273,0.2495,1253.7842,0.158002,35.701,-1768.059318256,-1778.922754064,-1789.591034573,-1639.657799167
CC12COCCC1O2,2.4753,67.29,-0.2522,0.0849,0.3372,872.7406,0.154561,28.353,-1707.455126545,-1718.861985147,-1728.938524669,-1586.652113937
CC(C)CC(C)C(N)=O,3.3613,86.13,-0.2394,0.0381,0.2775,1642.5599,0.214752,42.049,-2209.8112215491,-2223.6685027961,-2237.302390839,-2051.0696423101
OC1CN2CC12CC#C,1.4929,76.87,-0.2399,0.0369,0.2768,1169.8159,0.14615,33.396,-1747.760029615,-1758.206171938,-1768.282083951,-1626.1443928521
CC(O)C1=C(N)NN=C1,3.6081,74.16,-0.2016,0.036,0.2376,1209.0988,0.148481,34.367,-1710.582003892,-1720.702469044,-1730.7783810571,-1588.7906646091
CCC12CC1(O)CC2C,0.9938,86.11,-0.2376,0.0806,0.3182,1239.591,0.20444,38.032,-2151.08830182,-2165.3459338091,-2178.386825847,-1996.5504053721
CC1(NC1CCO)C=O,3.2932,78.86,-0.256,-0.0288,0.2272,1702.257,0.168463,36.422,-1865.288072752,-1876.580097207,-1887.84200123,-1731.387064787
C1C2CC3OCC3C12,1.7408,69.62,-0.2438,0.0787,0.3225,771.36,0.156994,25.318,-1750.1979020801,-1762.3533789191,-1772.429918441,-1628.867154403
O=C1CCC(N1)C1CC1,3.9401,79.64,-0.2353,0.0383,0.2736,1348.6551,0.172946,32.083,-1951.3697573721,-1963.8678541251,-1975.129758148,-1816.257029528
N=C1OCCC2CCC12,3.1963,79.42,-0.2478,0.0289,0.2767,1074.3012,0.174019,30.339,-1933.250434997,-1946.214143428,-1957.476047451,-1797.363361047
CC1OCCCOC1=N,3.6025,77.45,-0.2563,0.0209,0.2772,1165.3858,0.172098,32.822,-1881.7087282641,-1894.141564081,-1905.402840595,-1745.932723407
C(C=O)C(=O)NC=N,1.8656,64.3,-0.26,-0.0411,0.2188,1301.5815,0.105948,28.174,-1390.886876189,-1398.075619293,-1405.780174795,-1298.163636313
Cc1cn2c(c1C)CC2,1.6905,89.53,-0.1886,0.0597,0.2483,1229.1355,0.171304,33.195,-1986.994070811,-1999.0397335751,-2010.301637598,-1852.70149723
N=COC12CC3OC1C23,1.7157,70.29,-0.235,0.0142,0.2492,1166.4855,0.123833,28.104,-1570.730955589,-1580.3067429291,-1589.196662932,-1461.388139848
CC(O)C12CC(O1)C2=O,1.6368,68.83,-0.2556,-0.0158,0.2397,1083.3299,0.133456,32.263,-1649.4011314101,-1659.0610049561,-1668.5439209641,-1534.0568195931
COCC1COCC=C1,1.7479,82.11,-0.2424,0.0225,0.2649,1562.2952,0.18275,33.576,-1980.383891005,-1993.287986081,-2005.1422586,-1839.162990555
C1OC2C3OC12C=C3,0.5831,61.75,-0.246,-0.0201,0.2259,672.9355,0.106773,23.619,-1353.866982734,-1362.7531376831,-1370.457065676,-1258.619274151
CCC1C(C)C(O)C1C,1.5026,87.67,-0.2485,0.0571,0.3056,1382.1771,0.227725,40.656,-2287.2872477431,-2302.7421669041,-2316.969050952,-2119.9713855281
N=C1NN=CC(=O)C=N1,1.087,73.92,-0.2567,-0.1099,0.1468,1048.2822,0.091142,26.447,-1334.185162949,-1341.242756672,-1348.35368866,-1244.061065351
CC(CO)C1C(C)N1C,0.6203,85.92,-0.2122,0.073,0.2852,1458.4924,0.214947,40.73,-2154.4988132351,-2168.790958219,-2182.424846262,-1994.202266694
NC(=O)C1COC1=O,1.504,54.21,-0.2652,-0.0112,0.2539,869.4807,0.096038,25.865,-1335.6805168961,-1342.687909899,-1349.799469396,-1248.335656659
N#CC1CCC=C1,4.302,62.75,-0.2647,0.0006,0.2654,755.4208,0.11541,22.858,-1445.196525121,-1453.72499994,-1461.430182951,-1353.219393446
CCC1N2CCC12C=O,3.2016,81.4,-0.2396,-0.0303,0.2093,1313.6903,0.170164,33.501,-1907.071387026,-1919.1722705821,-1930.434174605,-1772.1895824941
CCC1C2CC1C(=N)O2,3.2837,80.71,-0.2513,0.0342,0.2856,1252.1602,0.172721,31.478,-1923.8196022361,-1936.5592899541,-1947.821193977,-1788.1245460401
CC(O)C1COC1,2.5319,60.01,-0.2417,0.0647,0.3064,840.2379,0.147529,27.652,-1545.7950029471,-1556.014614521,-1565.498785547,-1434.855176801
OCC1C=CC2CC12O,2.7467,75.99,-0.2289,0.0167,0.2456,1078.0667,0.159338,33.113,-1852.5057144221,-1864.134083701,-1874.802991719,-1723.4490759371
C#CCCc1n[nH]nn1,2.1634,72.74,-0.2661,-0.0302,0.2359,1530.0803,0.113269,29.022,-1489.3135453661,-1497.4742999111,-1505.7712239091,-1387.4318116351
O=C1CC(CC#C)CO1,4.0234,73.62,-0.2669,0.0103,0.2772,1327.405,0.135643,31.195,-1746.5075216511,-1756.3230174291,-1765.805933437,-1631.5171249101
CN=COCC(C)C#C,2.2511,87.39,-0.2512,0.0222,0.2734,2024.4166,0.16707,37.868,-1903.126237943,-1914.030461836,-1925.292365859,-1770.515388482
CC(=O)c1c(nno1)O,3.1759,64.4,-0.264,-0.0948,0.1692,1063.8063,0.087648,27.771,-1338.8701451431,-1345.519230507,-1352.630162495,-1249.281312722
CCC1C2C=CC1C=C2,0.0707,85.47,-0.218,-0.0009,0.2171,1110.7027,0.184435,31.921,-2084.915595243,-2098.715145662,-2110.57004569,-1942.6775027041
CC(O)C12CC(CC1)O2,1.5421,77.26,-0.245,0.0684,0.3135,1143.6301,0.182853,33.953,-1977.1214717141,-1990.3587740691,-2002.213674097,-1835.0528066051
CC1C(O)CC11CC1,1.3013,75.11,-0.248,0.0723,0.3203,1002.9107,0.176327,32.507,-1872.33625384,-1884.802347634,-1896.064879166,-1739.246615012
CCCCc1nc[nH]n1,2.2786,81.28,-0.2547,0.0132,0.2679,1790.6005,0.172852,32.624,-1904.322897606,-1916.380483041,-1927.642387064,-1769.8577590501
COCC(C#C)C#CC,1.6469,87.35,-0.2489,0.0418,0.2907,1795.8037,0.154757,37.938,-1865.996530413,-1875.8044960831,-1886.473404101,-1741.1303970301
CC(C)(C)C1OCC=C1,1.3822,87.17,-0.2294,0.0159,0.2453,1235.8628,0.204148,37.526,-2172.623783191,-2186.9021229771,-2199.943015015,-2018.15679526
NC1=NNC(F)=NC1=N,2.613,65.95,-0.2169,-0.0266,0.1903,1057.4139,0.090953,28.451,-1290.339854101,-1297.17405462,-1304.284986608,-1199.80975818
CC(O)C1=NNN=C1,1.4133,61.9,-0.262,-0.0113,0.2507,946.1873,0.120366,27.197,-1430.0528504241,-1438.601405531,-1446.898957038,-1329.928769402
c1cc(oc1C2CC2)N,1.3697,82.25,-0.1725,0.0386,0.211,1274.9538,0.148789,31.771,-1811.947297716,-1822.717862192,-1832.793774205,-1689.945115409
CC([NH3+])C1=C([O-])C=NO1,1.6178,79.83,-0.2491,-0.0956,0.1535,1472.9341,0.131314,36.611,-1626.5315659051,-1634.838530047,-1644.3208185461,-1512.8815283881
CCc1c(c(n[nH]1)C)N,1.8407,83.16,-0.1984,0.0328,0.2312,1335.8654,0.171348,36.111,-1898.778855591,-1910.139278527,-1921.40118255,-1764.7793287131
CCCC(OC)C(N)=O,3.7764,80.15,-0.2365,0.0284,0.2649,1595.8737,0.191252,39.871,-2019.2323456861,-2031.52901205,-2043.976908083,-1873.1055798741
CCN1CC2(C1)OC2C,2.3254,84.53,-0.2131,0.0846,0.2977,1562.6036,0.192089,36.091,-2026.719155565,-2040.1503582011,-2052.598254234,-1878.960238844
COCCNC(=O)CO,4.8535,74.57,-0.2522,0.0246,0.2768,1933.573,0.169171,36.408,-1835.6445475921,-1846.740789239,-1858.002693262,-1702.467057504
OC12CC3C4C(OC13)C24,1.7483,68.83,-0.2328,0.0722,0.305,830.2294,0.138624,26.602,-1719.7335951481,-1731.0093043691,-1740.492220377,-1602.4327102691
CC1C(=O)OC2CC12O,4.2252,67.28,-0.2623,0.0057,0.268,1037.46,0.13511,31.498,-1702.1909535441,-1712.162071554,-1721.644987562,-1586.182737205
C1CC2NC2COC=N1,1.9913,77.0,-0.2303,0.0348,0.2651,1097.4351,0.162283,30.19,-1793.700591014,-1805.739978688,-1816.408886706,-1664.049073997
CC(C)CC1CC2CC12,0.3216,92.53,-0.2492,0.0828,0.3321,1590.9026,0.228824,37.725,-2327.770990878,-2343.8634591831,-2358.090343231,-2160.5580401391
CC1(CC#C)CCO1,2.0205,73.22,-0.2419,0.0478,0.2897,1016.5348,0.151436,31.874,-1734.3162767991,-1744.8772532691,-1754.953792791,-1615.179928095
c1cc([nH]c1)CCCO,2.2967,82.93,-0.1943,0.0478,0.2422,1798.1698,0.171902,34.103,-1947.3267168851,-1959.212992363,-1970.474896386,-1813.3642130381
CC1NC1C(=O)C1CC1,3.7087,82.54,-0.2378,-0.019,0.2188,1402.6742,0.17043,33.985,-1915.297402507,-1927.290982024,-1938.552886047,-1780.948353116
CC12NC1CC2C1CO1,3.172,79.35,-0.225,0.0731,0.2981,1236.952,0.170799,32.646,-1884.918436799,-1897.32366222,-1908.585566243,-1749.643811633
CC1COC(=N)NC=N1,2.541,78.04,-0.2376,-0.0039,0.2337,1204.0521,0.14962,31.451,-1713.3863416131,-1724.167573742,-1734.243485755,-1590.713979694
CC1NC2COC12CO,2.4183,74.53,-0.2258,0.0565,0.2822,1095.5944,0.170854,33.619,-1843.65909254,-1855.871672698,-1867.133576721,-1708.235747741
CC1=CC(=N)C=C(F)O1,2.3342,73.97,-0.2241,-0.0212,0.2029,1163.9998,0.112448,29.132,-1568.1694638511,-1576.6571505851,-1584.9540745831,-1465.463810803
CCC(CN1CC1)C=O,3.4879,84.26,-0.237,-0.0117,0.2253,1583.1348,0.191943,36.655,-2038.807488941,-2051.8741088481,-2064.322004881,-1892.036898895
COC1COC2CCC12,1.0547,77.75,-0.2407,0.074,0.3146,1197.7209,0.183688,32.12,-1974.790903288,-1988.128607083,-1999.982879602,-1832.959436581
CC1(C)CC2OC(=O)C12,4.1889,74.67,-0.2689,0.0083,0.2772,1083.6125,0.158575,32.336,-1875.1757320651,-1886.8041013441,-1897.473009362,-1746.2295351641
CC1OC11CC(C1)C#C,1.7653,83.47,-0.2551,0.0478,0.3029,1455.1078,0.156826,34.455,-1877.4724150051,-1888.653997876,-1899.322278385,-1749.492581964
CC1C=CC2CC(=O)N12,3.4546,77.3,-0.2389,0.0027,0.2416,1015.8669,0.149001,29.793,-1819.2201270261,-1830.4305753111,-1840.506487324,-1696.4693264821
CC1CC2(O)C(C)OC12,2.2619,78.25,-0.2349,0.0669,0.3018,1138.5089,0.180633,35.763,-1970.7842583231,-1983.520180987,-1995.374453506,-1829.220737959
CC12COC(O1)C1CC21,1.858,73.03,-0.2478,0.0843,0.3321,924.7799,0.161347,29.32,-1860.7204347411,-1873.212883913,-1883.881791931,-1730.583853267
CNc1c(c(n[nH]1)O)O,1.1061,68.82,-0.1901,0.0379,0.228,1219.6247,0.124304,33.648,-1527.550806281,-1535.74670133,-1544.636621333,-1419.189414616
C1C2(CO1)COCO2,1.3935,60.01,-0.2531,0.062,0.3151,871.1309,0.131336,25.241,-1516.3434955411,-1526.19601435,-1535.085934353,-1409.087147225
CC(O)C1=CCCC1C,1.5133,88.13,-0.2296,0.0251,0.2547,1314.0967,0.205422,37.566,-2176.461628235,-2190.657136833,-2203.697401362,-2022.410051262
CC1CN1C1=CC=CO1,1.3744,79.95,-0.1937,0.0262,0.22,1143.752,0.148095,30.621,-1800.499651029,-1811.418307629,-1821.493592133,-1678.846363726
CCN1C(=N)C=CC1=O,2.6694,78.38,-0.2526,-0.0795,0.173,1113.8845,0.137263,30.764,-1729.516460458,-1739.37337183,-1748.855660329,-1614.118810376
CC1=CC2(CN2)C2NC12,2.2729,83.75,-0.214,0.0105,0.2245,1143.9095,0.160675,31.379,-1837.621200942,-1849.5444994511,-1860.213407469,-1708.17362435
CC1CC2NC(=O)OC12,4.8475,71.14,-0.2548,0.0524,0.3072,1073.515,0.149415,29.982,-1780.6025956571,-1791.6881696511,-1801.7634541551,-1658.065775682
OCCCC1CCCO1,2.3583,83.03,-0.2386,0.0833,0.3219,1937.0963,0.205902,36.08,-2116.3205381661,-2130.3968200541,-2143.437712092,-1963.1487288111
Cc1c(nn[nH]1)NC=O,1.7565,70.52,-0.2306,-0.0066,0.224,1133.5117,0.114223,28.982,-1486.689302728,-1494.8983754661,-1503.195299464,-1384.194492704
C#CC(=O)COC(=O)N,2.1704,65.8,-0.2688,-0.0632,0.2056,1353.0401,0.098157,32.463,-1459.208801091,-1465.800155627,-1473.50408362,-1364.731046051
NC1COC2=NNN=C12,1.5808,66.43,-0.2298,-0.0108,0.219,997.9088,0.116589,27.174,-1453.462073669,-1462.220844291,-1470.517768289,-1349.961366718
CC(O)(CO)C(F)(F)F,3.3752,53.61,-0.2785,0.0469,0.3254,1092.4102,0.11793,35.117,-1477.8953916021,-1486.046733512,-1494.936653515,-1369.5427850631
CC1C2CC(=O)CCN12,1.5795,78.17,-0.2234,-0.0161,0.2073,1075.7581,0.172009,32.118,-1927.1115144501,-1939.681774738,-1950.943678761,-1791.5739630131
C#CCOc1c[nH]nn1,2.8539,70.83,-0.231,-0.0067,0.2243,1448.2232,0.100752,28.755,-1418.1929303241,-1425.590006416,-1433.293934409,-1322.557421179
C1OC2C3CC12CO3,2.4076,64.32,-0.2364,0.0432,0.2797,715.5662,0.132189,24.015,-1506.669816797,-1517.294799185,-1526.185346697,-1398.133350121
CCCCOC(=N)CO,2.4182,81.5,-0.2568,0.0401,0.2968,2316.9626,0.191945,38.657,-2006.7555842391,-2019.193440128,-2031.641336161,-1860.8578592121
CCC1CCC(C1)C#N,4.3834,86.96,-0.3054,0.0394,0.3449,1606.4825,0.195675,34.918,-2130.3955650361,-2144.0281980611,-2156.475466585,-1983.2729424411
CC1CCC1(C)CCO,1.2745,88.88,-0.261,0.0775,0.3385,1557.8195,0.227522,40.323,-2284.7928994681,-2300.2748015161,-2314.501058055,-2117.7581612851
CC1CCC=CC11CC1,0.2426,91.63,-0.221,0.0309,0.2519,1153.582,0.207663,34.761,-2223.6892105931,-2238.7757819711,-2251.816674009,-2068.3550052241
CC(CC#C)(C=O)C=O,1.4111,75.11,-0.2611,-0.0658,0.1953,1215.3565,0.130513,35.653,-1726.7384781151,-1735.4056324231,-1744.888548431,-1613.2402977761
Cc1cnc(oc1=O)F,2.5107,63.75,-0.2617,-0.0664,0.1953,1088.1183,0.088537,27.108,-1414.031918145,-1420.893101551,-1428.0040335391,-1324.409200238
CC1NCC(N)=CC1=O,5.5201,82.61,-0.2125,-0.0191,0.1934,1241.8718,0.160646,33.872,-1836.868817651,-1848.253713438,-1858.922621456,-1707.796491441
N#CC1C2C3CCC1N23,2.2696,73.94,-0.2563,0.0178,0.2741,940.6104,0.139388,27.138,-1731.881541879,-1742.682854296,-1752.165770304,-1615.291624697
CC1(C)OCC2CC12,1.4378,73.85,-0.2442,0.085,0.3292,871.1684,0.177373,31.014,-1891.913279622,-1904.833062423,-1916.095593955,-1758.0216842921
CN(C(=N)C#N)C(=O)N,1.8353,70.86,-0.2697,-0.0701,0.1995,1206.8881,0.112414,32.518,-1499.902132232,-1507.434750268,-1515.731046757,-1397.934429768
CC(CC=O)C(C)=NO,2.9235,79.65,-0.2482,-0.02,0.2282,1618.9743,0.16641,37.968,-1860.6614488951,-1871.5870080941,-1882.8489121171,-1727.48207628
CC1(C)NC1(CO)C#C,2.6551,82.73,-0.2438,0.0245,0.2683,1209.0947,0.168243,38.09,-1892.968122251,-1904.444006843,-1915.705910866,-1758.149696128
OC(C#C)C1CCC1=O,2.3483,75.04,-0.2412,-0.0247,0.2165,1251.5044,0.132835,33.912,-1713.317943132,-1722.5354228331,-1732.018338841,-1599.170918487
NC(=O)CC1CCC=C1,3.4087,81.22,-0.2316,0.0323,0.2639,1479.5146,0.171324,34.159,-1959.364222032,-1971.235437294,-1982.496713808,-1825.591853412
CC(O)C(N)=NCC#C,1.8344,79.21,-0.2329,0.0261,0.259,1433.1796,0.156777,38.172,-1794.871522808,-1805.23044138,-1815.899349398,-1667.359811481
C1C=CC2NC3C1OC23,1.5444,74.7,-0.2239,0.0147,0.2386,857.5656,0.151202,27.049,-1770.568726747,-1782.6018393311,-1792.677751344,-1646.675232314
FC(F)(F)C1=NCCN1,3.4817,55.75,-0.2384,-0.0034,0.235,1114.8308,0.099164,27.939,-1361.117849229,-1368.6818427151,-1376.3857707081,-1265.395743842
CCC1CCCC=C1,0.2479,84.26,-0.2342,0.03,0.2642,1185.2534,0.202208,32.055,-2083.237636177,-2097.5875119891,-2110.036035531,-1937.122165527
CC1OC=NC2CC12O,2.8269,72.0,-0.2328,0.0151,0.2479,1014.9827,0.147675,31.935,-1748.232543892,-1759.077781939,-1769.153693952,-1625.420874975
N#CC1CCCCCN1,4.8362,82.78,-0.2352,0.0326,0.2679,1324.8134,0.185643,33.353,-2000.767265852,-2013.9386797621,-2025.79357979,-1858.891246006
C1CC1(CO)C#CC#N,4.6071,85.99,-0.2712,-0.045,0.2262,1536.5395,0.123395,32.798,-1657.8837980721,-1666.330069212,-1675.219361706,-1550.2139213251
Cn1ccc(c1CO)N,1.3067,81.12,-0.1775,0.0334,0.2109,1203.5429,0.159907,35.277,-1828.68045271,-1839.535103392,-1850.203383901,-1700.334781922
CCC1=CC(C)CC1C,0.3,96.18,-0.2245,0.0321,0.2566,1504.0975,0.228629,38.985,-2362.034864805,-2377.7872232321,-2392.01410728,-2194.978791316
CCC1(CC(O)C1)OC,2.2021,81.7,-0.247,0.0718,0.3188,1390.7494,0.203277,38.971,-2100.7030941741,-2114.598025961,-2127.6389179991,-1946.5203678201
CC1C2NC=NC12C#N,6.1824,74.22,-0.2461,-0.0016,0.2445,1027.138,0.125389,30.1,-1634.677887743,-1643.855834377,-1652.74575438,-1525.205177639
c1cc(c(=O)oc1)C=O,6.6486,72.08,-0.2535,-0.0925,0.161,1062.9329,0.089254,26.473,-1476.3165789581,-1483.3271095061,-1490.438041494,-1386.8626609721
Cc1c(cccn1)O,1.2072,70.72,-0.2271,-0.0158,0.2113,865.3144,0.120302,26.785,-1568.791952779,-1577.723915885,-1586.021467392,-1467.828892224
CC(C)(C)C1(COC1)O,0.7151,80.4,-0.2515,0.057,0.3085,1165.3913,0.202843,39.543,-2101.3569585521,-2115.3372315631,-2128.3781236011,-1946.6835201601
CC1OC2C3OC3C2=C1,1.8905,74.47,-0.238,-0.0117,0.2263,1036.8389,0.135486,28.723,-1689.2899960131,-1699.7888490921,-1709.271137591,-1573.167573036
CC1CC=CC(C)=CC1,0.4006,95.96,-0.2068,-0.0124,0.1944,1406.8583,0.206571,36.171,-2232.8313892141,-2247.4071682661,-2260.448060304,-2078.375696445
c1c(oc(n1)N)NC=N,4.2098,74.18,-0.1825,0.0111,0.1936,1310.7066,0.114508,30.385,-1486.581998689,-1494.717652874,-1503.014576872,-1383.614046879
CC1N2CC1(C2)OC=N,2.4028,78.67,-0.2537,0.0166,0.2703,1235.4921,0.159124,32.082,-1763.949761815,-1775.395525975,-1786.064433993,-1635.631701423
CC1OC(CC1=O)C#C,1.5131,73.92,-0.2449,-0.0282,0.2167,1167.6842,0.133706,32.622,-1730.3096318341,-1739.8822816291,-1749.365197637,-1615.4547770371
C#CC1OCCCC=C1,1.6927,83.82,-0.2472,-0.0007,0.2465,1274.2315,0.159104,32.867,-1887.3908222591,-1898.926947715,-1909.595855733,-1759.097862227
CCOC1(CC1O)C#N,3.6098,74.1,-0.2664,0.0081,0.2745,1302.43,0.144936,35.019,-1740.1728182961,-1750.044789884,-1760.120074388,-1619.0460110441
CCOCC1(CO1)C#C,2.4134,79.27,-0.2575,0.026,0.2835,1530.1021,0.155205,35.874,-1817.763678637,-1828.2945346751,-1838.963442693,-1690.8725737111
C#CC1=C(CCN1)C=O,4.9924,87.13,-0.2114,-0.0578,0.1536,1224.0413,0.124189,31.174,-1673.824409199,-1682.733154472,-1691.623074475,-1565.1775009391
CCC(=O)C1OCC1C,3.4212,78.5,-0.2331,-0.0187,0.2143,1347.7289,0.180216,35.732,-1988.6845800571,-2000.996306637,-2012.851206665,-1848.58503819
CC1(CO)C2NC2C1=O,4.1184,72.12,-0.2435,-0.0287,0.2148,1060.8149,0.146717,32.821,-1727.613225661,-1738.179849712,-1748.255761725,-1605.159864383
c1c(nncn1)C=O,3.738,60.1,-0.2558,-0.1066,0.1492,848.5008,0.07295,21.62,-1179.9095652631,-1185.790579611,-1191.716147098,-1104.9862456811
C1C2CC3CC3C=CC12,0.3704,87.98,-0.2313,0.021,0.2523,1110.2454,0.185828,31.017,-2081.031314533,-2095.0755934621,-2106.93049349,-1938.3251002801
c1cnn(c1CO)C=O,5.0557,71.15,-0.2559,-0.0491,0.2068,1200.3701,0.112982,29.083,-1527.4453847691,-1535.6011192421,-1543.8980432401,-1425.05411373
CCC1(NC1C#N)C=O,3.1743,75.14,-0.2865,-0.0657,0.2208,1246.0537,0.134469,32.893,-1690.4904207301,-1699.7656312591,-1709.248547267,-1575.6349384241
Cn1c(c(nc1O)O)O,1.9823,64.1,-0.1744,0.0565,0.2309,1114.0214,0.111719,32.901,-1482.492522536,-1489.981214942,-1498.27813894,-1380.740055659
[NH2+]=CNCC1=N[N-]N=N1,15.8592,72.82,-0.2162,-0.0684,0.1478,1423.4225,0.113241,28.509,-1387.433694162,-1395.67414235,-1403.971066348,-1284.527238234
CC#CC(O)C1CCC1,1.9181,88.05,-0.2456,0.0394,0.285,1677.2514,0.180783,36.864,-2015.026152859,-2027.1308014691,-2038.985701497,-1875.638833707
OC12CC(C1)OC2,1.3145,56.05,-0.2408,0.0612,0.302,602.1286,0.126423,23.319,-1418.5481004181,-1428.269469846,-1436.567021353,-1318.9159864521
C#CC12OC1CC1NC21,3.1755,75.22,-0.2452,0.0182,0.2634,1025.5174,0.124329,29.216,-1625.252702563,-1634.9119486,-1643.801868603,-1515.492593337
OCC(O)C1CC(O)C1,1.3059,74.98,-0.2574,0.057,0.3144,1650.7888,0.181418,36.832,-1921.9195049841,-1934.406306575,-1946.260579094,-1780.8146936991
O=C1CN=C2CC3C1N23,2.5802,70.44,-0.247,-0.0377,0.2093,889.906,0.114375,25.712,-1528.456301768,-1537.7810855081,-1546.077381997,-1424.577834399
C(c1c(c(n[nH]1)O)O)O,1.6006,64.7,-0.1989,0.0265,0.2254,1218.4521,0.112443,32.531,-1465.9275399541,-1473.564324484,-1481.860620973,-1363.597764797
C1C2OC3CCC3C12,1.3869,69.42,-0.2278,0.0754,0.3032,779.0647,0.156286,25.811,-1746.914147483,-1758.98930317,-1769.065842692,-1625.718314241
CCOCC1CO1,2.38,62.22,-0.2558,0.085,0.3407,1152.4958,0.146546,27.672,-1540.588560774,-1550.616154594,-1560.099698111,-1430.123131432
c1c2n(nn1)C(=O)OC2,5.6515,61.19,-0.2867,-0.0583,0.2284,917.7609,0.080441,22.678,-1292.5800612311,-1299.4104966961,-1305.928432679,-1208.2616769011
COC12CC(C)C1C2C,0.9366,86.39,-0.2339,0.0838,0.3177,1306.9958,0.204236,37.512,-2140.5737610161,-2154.7598569791,-2167.800749017,-1986.221607232
COCC1OC1CO,2.3134,65.68,-0.2598,0.0747,0.3345,1410.5901,0.151479,31.722,-1631.5874059181,-1641.7681119341,-1651.844023947,-1512.9875774091
COCC1CC1CC=O,2.4317,81.76,-0.2466,-0.0215,0.2251,1955.5933,0.179793,35.889,-1974.4702461891,-1986.5943475781,-1998.449247606,-1834.948640111
CC1N2CC2(C)C1=NO,0.8594,80.29,-0.2269,0.0053,0.2321,1183.5361,0.157426,34.883,-1764.713440268,-1775.7550886321,-1786.42399665,-1635.974948846
CC1CCC(C)C(=N)O1,3.1082,83.78,-0.2518,0.0259,0.2777,1237.8074,0.195202,35.304,-2074.3044180531,-2088.0682004591,-2100.516096492,-1925.9650555071
CCOC(=O)C#N,4.3984,53.09,-0.3155,-0.0683,0.2473,910.1515,0.088721,24.526,-1222.302818285,-1228.2861166,-1234.805307601,-1144.516175136
N#CC1CNC1C1CN1,6.1135,75.95,-0.2434,0.0239,0.2673,1132.0371,0.149774,30.558,-1726.406525854,-1737.1808553841,-1747.256767397,-1604.298922035
CC(C)C1N=COC1=O,1.7271,72.36,-0.2714,-0.0292,0.2422,1179.8656,0.147258,31.877,-1786.097064461,-1796.6712186201,-1806.7471306331,-1664.050329015
Cc1[nH]nnc(=NC)n1,4.4331,80.52,-0.2293,-0.0626,0.1667,1229.8658,0.123846,30.842,-1515.32755847,-1524.143432411,-1533.033352414,-1405.935169518
CC12CC(CO)(O1)C2O,1.7997,72.06,-0.2522,0.0684,0.3207,1168.8483,0.157299,34.543,-1772.5001994491,-1783.7219428961,-1794.3908509141,-1643.7246849961
CC(=O)c1ncnn1C,0.2614,73.18,-0.2652,-0.0639,0.2013,1115.8055,0.124691,29.957,-1611.222228832,-1620.011747395,-1628.901667398,-1502.540807577
CC12CC1C(CC#N)C2,4.3261,83.85,-0.2602,0.0395,0.2998,1443.8053,0.171063,33.527,-1975.4027245631,-1987.6165597391,-1998.877836253,-1840.6125363451
CC(C)(CO)C1CC1,1.3477,77.59,-0.2629,0.0741,0.337,1098.8445,0.198478,36.447,-2005.0569173761,-2018.5345556781,-2030.98307922,-1859.4359238181
C1CCC(C1)CC#N,4.0935,75.0,-0.3137,0.0365,0.3502,1181.7776,0.167548,29.347,-1852.602350808,-1864.407677625,-1875.077213152,-1726.835114501
c1c(c(n[nH]1)O)C=O,3.7757,59.05,-0.2447,-0.0402,0.2045,879.4657,0.085509,24.343,-1260.48360339,-1266.964516342,-1273.482452325,-1179.0241500641
OC1CC(C1)C#CC=O,2.9846,81.9,-0.2623,-0.0586,0.2038,1746.9205,0.134062,32.702,-1713.0136012671,-1722.208490644,-1731.691406652,-1599.5863294451
CC1OC(=N)CCC=C1,2.5874,81.81,-0.2495,0.0097,0.2591,1129.6488,0.171992,32.994,-1934.859995582,-1947.140346712,-1958.402250735,-1800.146990971
C#CC1(CCC1)N2CC2,0.6484,85.41,-0.2359,0.0397,0.2756,1148.6461,0.169941,34.23,-1927.6392495191,-1939.8606148031,-1951.122518826,-1792.6344532231
CC1C2C=CC(O)CN12,1.777,80.54,-0.2113,0.0097,0.221,1137.0559,0.17173,33.147,-1909.6197010751,-1922.0901874321,-1933.352091455,-1773.9535102931
CCC(C)(C)COCC,0.9224,93.74,-0.2494,0.0778,0.3272,1887.1217,0.248688,44.027,-2420.9203093651,-2437.2725663961,-2452.685442454,-2241.826730729
CC(=O)OC1CC1C=O,3.4635,71.52,-0.2515,-0.0244,0.2271,1384.2208,0.132692,32.734,-1704.7116571971,-1713.867013507,-1723.349302006,-1591.0691497881
O=C1C2OC2CC2OC12,3.7672,65.31,-0.2504,-0.0464,0.2041,919.7565,0.113229,26.552,-1549.1339783361,-1558.183285625,-1566.480209623,-1445.709199974
CC(=N)N1C=CCC1=O,4.6849,76.89,-0.228,-0.0227,0.2052,1141.3327,0.136648,30.798,-1724.32570601,-1734.331337015,-1743.814253023,-1608.448011543
Cc1ncccc(=O)n1,4.2362,76.37,-0.2481,-0.0867,0.1614,1052.8809,0.112961,28.623,-1588.9167939181,-1597.383145346,-1605.680069344,-1486.110111921
CC1(CCOCC1)C=O,1.4343,78.28,-0.2461,-0.0249,0.2212,1192.4819,0.182507,34.172,-1999.1953558071,-2012.211774994,-2024.066675022,-1857.57724216
CC12C3CC1N3C2C#C,2.1079,82.86,-0.2311,0.0307,0.2619,1069.2214,0.146357,31.541,-1771.754718757,-1782.7336162211,-1792.809528234,-1649.3352429651
C1C2N1C13CCC21OC3,1.9371,73.27,-0.2156,0.0436,0.2591,869.816,0.148822,28.267,-1722.147622271,-1733.9485565251,-1744.024468538,-1598.4091225611
CC1N2CC2CNC1=O,4.0294,74.99,-0.2267,0.0261,0.2528,1053.3206,0.16155,31.43,-1818.9973613311,-1830.8227684361,-1841.491676454,-1689.5805326801
c1cc2n(c1N)CCN2,2.5207,79.66,-0.1651,0.0622,0.2274,1083.3589,0.151708,30.272,-1767.91875624,-1778.993662581,-1789.068947085,-1644.93326733
OCCC1C2CC1(O)C2,1.9312,79.52,-0.258,0.0789,0.3369,1476.7628,0.182126,34.963,-1950.5226202221,-1963.4053799921,-1975.26028002,-1809.2527740701
OCC1NC(C#C)C1O,2.4957,73.27,-0.239,0.0185,0.2575,1185.4547,0.14658,34.544,-1704.121171228,-1714.289327064,-1724.364611568,-1582.6818644941
CC(C=O)C1CC1O,3.0385,68.1,-0.2457,-0.0408,0.2049,994.046,0.151914,31.459,-1708.609743105,-1719.215272714,-1729.291812236,-1589.0410407
CC1CCC(OC1)C#N,5.0326,80.06,-0.2696,0.0194,0.289,1398.3424,0.172032,33.084,-1944.3460491351,-1956.6590307331,-1967.920934756,-1808.9547072951
CC12CC(CC#N)(C1)C2,4.0332,84.22,-0.3016,0.0363,0.3379,1342.2165,0.171119,33.153,-1965.688257734,-1978.0420274171,-1989.30393144,-1830.6903640371
CC12C3CC1CCC23,0.3331,77.64,-0.2389,0.0903,0.3293,831.2607,0.179671,28.312,-1935.402790867,-1948.8434061381,-1960.105310161,-1801.3285904181
Cc1ccn(n1)CC=O,2.3128,77.04,-0.2378,-0.0365,0.2013,1434.7884,0.135179,31.041,-1710.230598852,-1719.717907423,-1729.200195922,-1596.1318924
C1C2C3CCOC1C23,1.3259,69.69,-0.2381,0.085,0.3231,756.0795,0.157691,25.12,-1745.0560933341,-1757.2994214331,-1767.375960955,-1623.5879211861
NC(=O)C#CC(O)CO,2.6374,73.2,-0.2647,-0.0316,0.2332,1898.5127,0.12196,35.628,-1567.546974923,-1575.21701743,-1584.106309924,-1460.982141525
Cc1cnncn1,3.2499,57.25,-0.2371,-0.0672,0.17,636.8701,0.091367,20.709,-1212.853160254,-1219.727521349,-1226.24671235,-1134.936622742
CC1=CCC2(CO2)C1=O,3.8445,76.35,-0.2386,-0.0525,0.1861,1122.7485,0.135072,30.751,-1749.6237313451,-1759.5038605501,-1768.986776558,-1634.3358953381
CC12CC(C1)C=C2,0.1766,68.19,-0.2212,0.018,0.2391,643.7864,0.14978,24.764,-1647.01659721,-1658.3638424571,-1667.847385974,-1534.59835986
N#CC1CCC2CC2N1,4.3791,79.11,-0.2333,0.0286,0.2619,1209.8384,0.162374,30.939,-1866.5374431711,-1878.4701543151,-1889.139062333,-1737.285649387
Cn1ccc(c1O)CO,1.4098,75.93,-0.1772,0.0529,0.2301,1210.7691,0.148236,33.248,-1769.0074843551,-1779.3425575851,-1789.418469598,-1647.224930198
CC1(C)C2C3OCC3N12,0.184,78.42,-0.2255,0.0455,0.271,1047.8196,0.170904,32.218,-1871.411933083,-1884.1898988501,-1895.451802873,-1735.1188608101
CN1CC1CN1CC1,1.8946,76.77,-0.2197,0.0878,0.3075,1177.2517,0.176762,31.249,-1795.302621491,-1807.758047632,-1819.020579164,-1662.425708214
C1C2OCCC3CCC123,1.4148,81.94,-0.2398,0.0896,0.3294,1034.9731,0.185091,30.824,-2026.0709387681,-2040.065644486,-2051.920544514,-1883.227927553
c1cnoc(=O)c1C#N,5.3364,67.72,-0.2951,-0.1301,0.165,1025.986,0.066181,25.036,-1269.6000541421,-1275.0098092311,-1280.9347492091,-1192.942927193
c1c2c(ncn1)non2,2.3559,64.35,-0.2863,-0.1241,0.1622,871.1003,0.069216,21.051,-1198.854689482,-1205.196922945,-1211.121862923,-1120.635692632
CC12CCOCC1N2,0.7754,70.75,-0.2407,0.0739,0.3146,893.4967,0.167615,28.873,-1765.9715958131,-1778.2751647761,-1788.944700303,-1638.364503118
CC1C2CN2C1CCO,0.4852,81.58,-0.2281,0.0816,0.3097,1433.6204,0.194016,35.724,-2018.327477708,-2031.872259473,-2044.320155506,-1870.4945149251
C#CC12OCC1C1OC21,2.8306,71.09,-0.2494,0.0034,0.2528,958.279,0.111224,28.345,-1538.1670035431,-1546.998565209,-1555.295489207,-1435.128770725
c1c(c(c(=O)on1)N)F,4.386,63.01,-0.2347,-0.0658,0.1689,1000.966,0.076706,27.722,-1262.0065677331,-1268.0118288631,-1274.5297648461,-1178.5127302291
NC1=COC(=N)C(=N)O1,4.167,69.68,-0.2309,-0.0456,0.1853,1090.5686,0.10119,29.394,-1403.07874855,-1410.462646953,-1418.165947437,-1307.240553998
CC12CC(N1)C2(C)C#N,3.5034,80.43,-0.2515,0.0254,0.2769,1054.1619,0.159013,33.397,-1837.930562879,-1849.3838571471,-1860.052765165,-1708.867649304
CCC12C(C)N3C1CC23,1.9138,86.04,-0.222,0.0827,0.3046,1165.8444,0.193743,34.182,-2049.192135382,-2063.213823987,-2075.66172002,-1900.7498613601
CCC1CC(C)(O)C1=O,2.1401,79.36,-0.2432,-0.0267,0.2164,1352.5111,0.179502,37.66,-1998.1091377281,-2010.2853223641,-2022.1402223921,-1857.3845968971
CC(=O)CN1CC1C#N,1.7004,74.53,-0.2551,-0.0241,0.231,1391.6822,0.133526,32.86,-1687.318362735,-1696.5232922561,-1706.006208264,-1572.9793203361
COC1C2N3CC2(C)C13,2.6864,80.42,-0.2255,0.082,0.3076,1226.9106,0.16973,32.456,-1857.013111569,-1869.4139444271,-1880.67584845,-1721.634947418
CC12OC(=O)C1C2O,4.6562,58.36,-0.2735,0.0016,0.2752,828.1158,0.105585,27.343,-1406.7509312181,-1414.570320867,-1422.274876369,-1312.5637128451
C1CNC=CC(=O)NC1,5.5471,79.93,-0.2023,0.0027,0.205,1129.7724,0.162664,32.28,-1838.4080972281,-1850.0534092501,-1860.722317268,-1709.128693048
CCc1c(con1)N,3.8095,66.78,-0.2147,0.0021,0.2167,955.8612,0.131071,28.984,-1536.264396255,-1545.482503465,-1554.373050977,-1429.306742223
CCC1C2CC(C#C)C12,0.7473,88.17,-0.2499,0.0484,0.2982,1262.6604,0.181932,35.138,-2051.591102289,-2064.5435155581,-2076.398415586,-1910.4404828471
CC1C2C3OC3(C)C12O,1.1378,74.49,-0.2387,0.0751,0.3139,1039.9411,0.157234,34.064,-1828.330302688,-1839.717708511,-1850.386616529,-1699.339552648
CC1(N)C(C#N)C1C#N,6.4963,75.47,-0.2645,-0.0086,0.2559,1127.9871,0.123473,33.559,-1634.449474467,-1642.866252684,-1651.756172687,-1525.818253932
CC1=NC(=N)ON=C1F,2.9536,66.23,-0.2605,-0.0992,0.1613,1076.4598,0.087211,28.04,-1305.829913766,-1312.518532197,-1319.628836676,-1216.409253757
O=CC(C#C)C1COC1,2.8169,74.73,-0.2516,-0.0409,0.2108,1267.508,0.133238,32.311,-1700.6416338231,-1709.9105692621,-1719.39348527,-1586.798323534
COCCC(C)C#N,4.7794,73.33,-0.2658,0.036,0.3018,1534.7604,0.163724,33.339,-1781.8820865081,-1792.632570696,-1803.302106223,-1656.968262441
CC(O)C1(O)C2COC12,1.7178,70.78,-0.2346,0.0589,0.2935,1078.6538,0.157881,34.109,-1772.7267301981,-1784.160571687,-1794.828852196,-1643.618635975
C1C23CCC12OCO3,1.1528,62.72,-0.2262,0.0714,0.2977,715.5661,0.131599,25.012,-1547.218193359,-1557.5476190081,-1566.43816652,-1439.00991389
CC#CCCC(=O)CO,3.9406,82.01,-0.2383,-0.0121,0.2262,2292.0123,0.154709,37.439,-1853.6182878791,-1863.3189495101,-1873.9878575281,-1729.6306670961
C1CC23CCC=C2CC13,0.4552,89.22,-0.2158,0.0244,0.2402,1071.9715,0.184888,30.684,-2073.196864668,-2087.1790202061,-2099.033292725,-1930.7360064341
CN=COCC1(CC1)O,2.2997,78.99,-0.2312,0.0137,0.2449,1368.6057,0.169518,35.141,-1865.55915664,-1877.40652656,-1888.667803074,-1730.693667342
CC([NH3+])C1=NOC=C1[O-],3.6468,70.88,-0.2186,-0.0042,0.2144,1160.0445,0.136993,31.475,-1632.787830635,-1642.722553123,-1652.2054691311,-1516.6547400051
CC12OC1(C)C1CC21,1.8148,71.1,-0.2363,0.0894,0.3257,839.3904,0.152558,29.849,-1737.238586212,-1748.423934137,-1758.49984615,-1616.788861171
CC(C#C)C1CCC1O,1.7126,84.6,-0.2499,0.0639,0.3138,1314.0286,0.180447,37.393,-2009.9376823781,-2022.3485553801,-2034.203455408,-1869.1340754131
N=C1OCC2C3CC1C23,3.4446,76.08,-0.2484,0.0279,0.2762,960.4684,0.151214,27.723,-1792.625668097,-1804.351301271,-1814.427213284,-1669.297559273
O=CC1(OC1C#N)C=O,3.8902,61.92,-0.2792,-0.0928,0.1864,1095.3399,0.073649,28.754,-1314.0013359641,-1319.311317122,-1325.829253105,-1231.975242011
CN1C=NC2CCN=C12,1.5087,78.39,-0.2233,-0.0034,0.22,1061.564,0.150827,28.812,-1767.58617647,-1778.782192048,-1788.857476552,-1644.684146257
CC1C=CCC1(N)C#N,4.4034,80.43,-0.2579,0.0025,0.2604,1104.6492,0.159823,34.148,-1878.244878584,-1889.5469431831,-1900.215851201,-1749.4223009561
CC1CC2C3OC1C23C,1.7956,81.23,-0.2205,0.0822,0.3027,1085.2692,0.183336,32.529,-2025.495513015,-2039.0421773071,-2050.897077335,-1883.0848555011
CC1C(O)C(O)C=C1C,2.7716,80.23,-0.249,0.0052,0.2542,1190.7191,0.181998,36.477,-1999.172765483,-2011.861624972,-2023.715897491,-1857.520138841
CC12COCC3CC1N23,0.5576,77.97,-0.2287,0.0873,0.316,987.4681,0.173177,30.456,-1903.7713171951,-1916.863664971,-1928.125568994,-1767.202768471
c1c(nco1)C2CC2,1.3152,66.14,-0.2336,0.0064,0.24,959.1107,0.120811,24.635,-1536.009627601,-1545.175651564,-1553.473203071,-1435.5881073131
CC12C3OCC1C=CC23,1.4744,78.58,-0.2128,0.0163,0.2291,923.8089,0.161286,29.358,-1910.2923907231,-1922.707656288,-1933.376564306,-1780.516626924
CC1OC2OCC1C2=O,2.8371,67.27,-0.2356,-0.0284,0.2073,960.7968,0.137039,28.693,-1692.6810546491,-1703.1397471521,-1712.6226631601,-1576.292567856
OC1COC11CC(=O)C1,4.1999,68.95,-0.2362,-0.0206,0.2156,1161.7554,0.133341,31.716,-1674.0151719351,-1683.751601579,-1693.234517587,-1558.946964078
CC12NC1C(O)C2C#N,5.9463,72.72,-0.255,0.0262,0.2813,1074.6714,0.136057,31.774,-1672.526720587,-1682.352884018,-1691.835172517,-1556.701109367
CCC12CC1C1OC21,1.9395,70.66,-0.2257,0.0648,0.2906,933.4171,0.152991,28.885,-1715.165329628,-1726.518849965,-1736.595389487,-1594.8567941121
CC(C)COC(=O)CO,3.2117,76.61,-0.2685,0.006,0.2744,1868.7993,0.179492,37.998,-1961.8209197671,-1973.645071854,-1985.499971882,-1822.083450593
OC12CCC1CC2C#N,3.0919,75.72,-0.266,0.0238,0.2898,1077.3359,0.147841,31.727,-1795.6364562791,-1806.4095307911,-1816.484815295,-1673.552070293
CC(O)COC(=O)C#C,1.9584,72.67,-0.2745,-0.0478,0.2267,1502.7002,0.13235,35.264,-1679.6125522151,-1688.422151066,-1697.9044395651,-1565.907921415
CCC(O)CC(=O)OC,2.5501,76.36,-0.2652,0.0159,0.2811,1699.6267,0.179557,38.221,-1960.2577948481,-1971.9501700451,-1983.805070073,-1820.8899284751
CCC1(N)COC1=O,2.8779,63.7,-0.2431,0.0073,0.2504,914.2378,0.142064,30.417,-1614.129478029,-1623.978859293,-1633.46240281,-1500.67522332
CCC12CC3C1C(C)N23,1.5277,86.86,-0.2225,0.0897,0.3122,1156.0373,0.193805,34.214,-2048.2445967921,-2062.2769530501,-2074.724849083,-1899.8449933821
O=C1NC2CCC2O1,4.8979,60.43,-0.2575,0.0574,0.3149,819.2982,0.121332,24.534,-1502.191285064,-1511.486575881,-1519.784127388,-1400.917607554
C1C2OC22CC1OCC2,0.9378,73.48,-0.2528,0.073,0.3258,906.6116,0.162065,28.435,-1838.0962252551,-1850.8026549961,-1861.470935505,-1707.7557033561
O=C1COC1C#C,0.7097,53.81,-0.2579,-0.043,0.2149,695.4405,0.07606,22.942,-1153.646431086,-1159.334172662,-1165.260367658,-1081.778452825
CC1C([NH3+])C1CC([O-])=O,6.4649,75.09,-0.2381,0.0345,0.2726,1190.3724,0.171718,34.565,-1887.6775938721,-1899.6542306461,-1910.916134669,-1752.5711411181
C1C2C3CC4C(CN24)N13,0.2903,76.97,-0.1972,0.0843,0.2815,798.5528,0.165085,25.019,-1818.7563978751,-1832.2359187041,-1842.904199213,-1687.548658538
C1C2COC3CCOC123,0.8119,74.08,-0.2367,0.0828,0.3196,970.7206,0.16172,28.769,-1856.9836186461,-1869.324838149,-1879.993746167,-1727.466388555
C1OC2C3OC=NC2C13,1.5746,66.78,-0.2288,0.0067,0.2356,874.2532,0.128174,24.632,-1612.3975531891,-1622.903936376,-1631.79322887,-1501.479689858
CCOCCCOCC,1.7753,89.27,-0.2474,0.0874,0.3348,2952.8699,0.225716,40.702,-2232.6895721801,-2247.348809929,-2261.575066468,-2067.725613697
OC1CC=C(C=O)C1=O,2.3642,69.9,-0.2515,-0.0903,0.1611,1212.5438,0.111562,29.679,-1585.4121561531,-1593.557850482,-1601.85477448,-1483.325226979
OCCC1C2C3CC3N12,1.3315,78.5,-0.2175,0.0604,0.2779,1437.0014,0.170934,32.804,-1855.746170898,-1868.1557888821,-1879.417692905,-1720.7175292601
CCC1CCOC(C)C1,1.2336,89.75,-0.2418,0.0875,0.3293,1563.9678,0.229703,37.698,-2306.921376844,-2322.9981574241,-2337.225041472,-2139.141157969
CCC1C2CCC1C=C2,0.2295,88.64,-0.2312,0.0261,0.2573,1161.0259,0.208848,33.061,-2225.8095635041,-2241.1872990581,-2254.228191096,-2070.420764852
OCC#CC1CC1C#C,0.8987,85.34,-0.2372,0.0212,0.2584,1652.6627,0.133133,34.967,-1732.627022571,-1741.5276102271,-1751.010526235,-1619.601984018
NC1C2CC(O)C12C#N,4.3613,74.83,-0.235,0.0167,0.2517,1077.5692,0.136881,32.412,-1673.6625118771,-1683.39956903,-1692.882485038,-1557.797995099
CC1NC(=[NH2+])C1C([O-])=O,8.694,73.08,-0.2084,-0.0282,0.1802,1092.1997,0.134531,32.528,-1651.9080298651,-1661.5202127271,-1671.002501226,-1536.197252792
N#CC1CC2CCCC12,4.0987,81.52,-0.2979,0.0313,0.3291,1091.8921,0.174159,30.487,-1995.312957624,-2008.22960288,-2019.491506903,-1859.758463444
Cc1cc[nH]n1,1.9119,51.26,-0.2393,0.0296,0.2689,500.7111,0.098676,19.456,-1182.570830932,-1189.834247607,-1196.353438608,-1105.140612895
O=C1CCCNC1C#C,2.4894,77.74,-0.2184,-0.0241,0.1943,1090.7836,0.148344,32.199,-1789.9041615641,-1800.615740194,-1810.691652207,-1667.7921651821
CC1CC2CN2C(=O)N1,4.7641,76.28,-0.2396,0.0453,0.2849,1127.4903,0.161562,31.404,-1832.088454089,-1843.9232738291,-1854.5915543381,-1702.572479016
C1C2C3OC4C1C4OC23,1.1791,68.45,-0.1978,0.0604,0.2583,803.3376,0.139927,25.329,-1711.2659887021,-1722.6810049211,-1732.163920929,-1593.890430252
CC1OC2(CC12)C=O,4.3453,67.51,-0.2453,-0.0262,0.2191,957.4259,0.128857,28.032,-1567.927245377,-1577.415181457,-1586.305728969,-1460.864169833
CC12C3OC3C1(O)C2O,0.5131,67.36,-0.2405,0.0542,0.2947,994.0094,0.134016,32.426,-1642.3755406461,-1652.228686964,-1661.711602972,-1526.295160772
OCC1C(O)CN1C=O,4.7153,70.73,-0.2367,0.0283,0.265,1271.7229,0.146166,33.853,-1695.5017076041,-1705.3743067011,-1715.4495912051,-1574.530522584
CC1(O)CCCCC1O,1.9066,80.55,-0.2564,0.0607,0.3171,1138.9941,0.205768,38.063,-2128.528725761,-2142.9658253241,-2156.006717362,-1973.1286319471
C1C2CCOC3CC3C12,0.9625,81.04,-0.2222,0.0794,0.3015,1034.1643,0.185564,31.153,-2014.012725824,-2027.9798211461,-2039.834721174,-1871.137084141
C1C=C(C(=O)O1)C(=O)N,2.0404,65.51,-0.2585,-0.0685,0.1899,1103.5243,0.102081,28.25,-1504.994995276,-1512.649977567,-1520.35390556,-1408.7106418251
NC(C#N)C1=NC=CO1,2.9745,67.57,-0.2619,-0.0225,0.2394,1132.2591,0.10273,28.146,-1470.332653134,-1477.805030306,-1485.508958299,-1374.642550706
O=CC12C3C4C3C1CC24,2.8851,75.99,-0.2428,-0.0297,0.2131,926.8526,0.136734,27.039,-1746.294168591,-1757.155721872,-1766.638010371,-1630.1322125471
CC1OC1C1C2CCC12,1.9421,83.14,-0.2467,0.0848,0.3315,1351.8863,0.182584,32.961,-2006.299385196,-2019.538570078,-2031.393470106,-1865.229714415
CCn1nc(nn1)C#N,6.0278,71.58,-0.3037,-0.0596,0.2442,1292.905,0.102111,27.538,-1405.819080353,-1413.275142291,-1420.979070284,-1309.821498515
C#CCn1ncc(n1)N,1.4065,74.36,-0.2156,0.001,0.2166,1273.9367,0.113486,30.515,-1492.739116997,-1500.813902809,-1509.110826807,-1390.517900897
COC12CCC(CC1)C2,1.059,83.96,-0.2398,0.0758,0.3156,1140.3589,0.208677,33.275,-2174.5050551731,-2189.779879251,-2202.820771289,-2018.885333209
CC1COC(C1)C(C)=O,2.9377,78.74,-0.2303,-0.0128,0.2175,1314.3525,0.18124,35.066,-2006.4876378961,-2019.036562878,-2030.891462906,-1865.872283631
OC12CC1CC21CCO1,1.554,75.17,-0.2274,0.0686,0.2961,1037.9544,0.159242,31.435,-1831.2381793941,-1843.104374584,-1853.773282602,-1702.1671082021
CC12CN1C1(CC21)C#C,2.017,84.33,-0.2167,0.0259,0.2426,1122.3557,0.145685,33.122,-1779.950613806,-1790.740003552,-1800.815915565,-1657.632794472
COC1CCCCC=C1,1.0821,87.96,-0.2376,0.0185,0.2561,1400.8211,0.206893,35.292,-2166.375676078,-2181.051229061,-2194.092121099,-2011.655174511
CC1(C)CC(N1)C#N,4.9564,72.76,-0.2493,0.0202,0.2695,1085.0763,0.153442,31.385,-1716.46929333,-1727.2147574461,-1737.291296968,-1596.4368617741
Cc1cnc(nc1F)N,1.1716,72.58,-0.225,-0.0229,0.2021,1133.0648,0.113582,29.77,-1549.873183938,-1558.199600859,-1566.496524857,-1446.9265674341
CC(=O)C12COC1C2O,2.5251,69.63,-0.2431,-0.0227,0.2204,1129.8409,0.133697,32.063,-1665.5814509751,-1675.183593693,-1684.666509701,-1550.483750195
C#CC1C2OCC=CC12,1.7155,79.73,-0.2284,0.0064,0.2349,1010.011,0.135954,30.429,-1754.402839889,-1764.593586049,-1774.075874548,-1638.847057539
O=CNC12CC3CC1C23,3.5558,76.63,-0.2368,0.0267,0.2635,1094.192,0.149012,29.357,-1783.112631657,-1794.379555752,-1804.455467765,-1660.713863662
COC1C2CC(O)C12,1.9264,67.3,-0.2484,0.073,0.3215,888.7513,0.153941,29.426,-1682.560589497,-1693.6844415401,-1703.760981062,-1562.289077012
CC1C2OC1C2CO,3.0078,68.51,-0.2354,0.0676,0.3031,1048.0303,0.152885,29.831,-1660.2915501051,-1671.303078037,-1681.379617559,-1540.298651616
CC1NC2(CC1C2)C#N,4.5812,80.34,-0.2426,0.0239,0.2665,1150.2351,0.161599,31.192,-1862.447967018,-1874.4246037921,-1885.09351181,-1732.9451696341
COC1CCC1OC=O,4.9235,73.61,-0.2635,0.0155,0.279,1298.3118,0.157418,33.156,-1808.8135177701,-1819.7949252701,-1830.463833288,-1681.0238199561
CC12C=CCC1OC2=N,2.6642,78.07,-0.2514,0.0038,0.2551,1005.097,0.148619,30.41,-1813.6679273941,-1824.7710716401,-1834.846983653,-1690.9052041791
CCNC12CC1OC2=O,3.584,72.65,-0.2345,0.0018,0.2363,1333.5176,0.146982,32.104,-1741.422816224,-1751.9411220821,-1762.017034095,-1619.670382499
CC1CC2CCC(C2)C1,0.1078,90.78,-0.2846,0.076,0.3606,1171.2762,0.233683,33.859,-2368.3865109031,-2385.5733549041,-2399.800238952,-2199.284758074
OC1CC2OCC12O,1.0044,59.6,-0.2458,0.0593,0.305,805.9634,0.129345,28.711,-1505.2616866011,-1514.642318642,-1523.532866154,-1398.381843685
CC#CCC(O)C#C,1.1489,76.37,-0.2444,0.0287,0.2731,1469.6658,0.126636,33.519,-1597.525589889,-1605.5646076881,-1614.4551552,-1493.491500288
CC(OCCC#C)C#C,1.1477,85.07,-0.2582,0.0343,0.2925,1906.1385,0.154513,37.924,-1863.56367802,-1873.720538694,-1884.389446712,-1737.573676018
OCC1=CCC2OC2C1,2.2045,77.28,-0.2311,0.0317,0.2628,1271.7612,0.159647,31.833,-1857.0156216051,-1868.5862600561,-1879.255168074,-1728.4785605721
C1CC1NC(=O)CC=O,3.709,74.91,-0.2472,-0.0267,0.2205,1671.1052,0.1457,33.396,-1764.593586049,-1774.569724131,-1784.645636144,-1644.3929820811
OCCCOC(=N)CO,1.1058,74.14,-0.2584,0.0383,0.2967,2237.6754,0.168483,37.383,-1819.7365669331,-1830.522819134,-1841.784723157,-1686.893539142
Cc1c(=O)cnn(n1)C,3.7847,78.57,-0.2288,-0.0499,0.179,1146.0659,0.124097,30.344,-1583.928724877,-1592.758404016,-1601.648324019,-1475.729230534
CNC(=O)C1C2CCC12,3.2349,81.75,-0.2332,0.0327,0.2659,1328.2318,0.171674,33.272,-1927.730865833,-1939.826101808,-1951.088005831,-1793.310907925
CC1(CCC1O)C#C,1.7183,73.86,-0.2437,0.0505,0.2941,953.6573,0.151875,32.958,-1736.343130869,-1746.9386203341,-1757.015159856,-1616.564212949
C1C=CC2C3C4C(C13)N24,1.8897,78.34,-0.2272,0.0109,0.2381,866.8556,0.151558,26.008,-1818.693019466,-1830.9269349301,-1841.002846943,-1694.8842387481
c1c(nn[nH]1)NC(=O)N,2.0505,65.67,-0.2228,0.001,0.2237,1260.2766,0.103512,28.834,-1380.434458776,-1387.967076812,-1395.671004805,-1283.704573935
CN=C1OCC2C(C)C12,2.735,82.48,-0.2376,0.0297,0.2673,1184.1184,0.171554,32.837,-1931.948353822,-1944.186661849,-1955.447938363,-1796.838763523
C1COc2n1nc(n2)O,3.731,62.88,-0.2196,0.0289,0.2485,1048.3376,0.104537,25.412,-1415.241755497,-1423.414432713,-1431.117733197,-1317.976605479
CN=C1ON=CNC1=N,4.4317,75.41,-0.2418,-0.0415,0.2003,1111.8388,0.112406,29.885,-1445.953928484,-1453.997966355,-1462.294890353,-1343.746517582
C(C1CN1)C1=COC=C1,1.5105,77.67,-0.2228,0.0192,0.242,1421.6219,0.149473,29.671,-1798.128294518,-1809.1423324861,-1819.218244499,-1676.462457035
CN1C2CCC2=CC1=O,4.3707,80.67,-0.2341,-0.0272,0.2068,1108.949,0.149071,30.075,-1814.0450603031,-1825.1049064281,-1835.180818441,-1691.449254482
CC#CCC1COC1C,1.7749,87.73,-0.2386,0.0571,0.2957,1797.3307,0.180431,36.322,-2015.3806954441,-2027.4395358971,-2039.293808416,-1876.6999514261
CC12CC1C(O)C2(C)O,1.5177,78.22,-0.2441,0.0676,0.3118,1100.3792,0.180106,37.771,-1972.0217060711,-1984.583181233,-1996.438081261,-1830.1450587161
CC1OCCC(=O)CO1,3.3278,72.43,-0.2421,-0.0291,0.2129,1182.7897,0.158804,32.46,-1819.2646801651,-1830.6075328491,-1841.276440867,-1690.8079402841
OCCC12CN1C1CC21,1.7084,78.23,-0.2181,0.073,0.2911,1325.189,0.17048,33.193,-1865.296230369,-1877.641842435,-1888.903746458,-1730.1998177591
CC(O)CC(=O)N(C)C,4.6368,81.68,-0.2454,0.0213,0.2667,1609.3432,0.192042,38.932,-2023.7497829771,-2036.3890692551,-2048.836965288,-1876.965387733
CCCC1(CC1)COC,0.9562,90.33,-0.2509,0.0799,0.3308,1647.8138,0.227019,39.941,-2279.132768288,-2294.4075923661,-2308.634476414,-2113.0411761321
O=CNC1CC1C=O,5.67,63.79,-0.2475,-0.0228,0.2247,1003.7984,0.117672,28.2,-1484.801755656,-1493.0277711371,-1501.324695135,-1385.7212221011
CCNc1cc(oc1)N,1.132,80.89,-0.1682,0.0539,0.2222,1656.8988,0.159621,34.948,-1826.579552578,-1837.543389826,-1848.212297844,-1698.304790307
CC1C2N3C1C(=O)C23C,2.9932,76.57,-0.2431,-0.0092,0.2338,1095.0019,0.146935,31.283,-1783.151537215,-1793.97292992,-1804.0488419331,-1660.7025685
c1nc(nc(=O)o1)CO,3.6038,63.17,-0.2813,-0.0928,0.1885,1119.3287,0.089204,27.042,-1370.9797806731,-1377.774448125,-1384.885380113,-1281.251641254
c1c2c(on1)COC2,1.8886,59.39,-0.2473,-0.0179,0.2295,782.0789,0.09785,21.771,-1333.4911379951,-1341.3211952971,-1348.432754794,-1245.294748045
CC1C=CCC(=O)C1O,1.4913,77.2,-0.2341,-0.0205,0.2137,1114.9611,0.158859,33.533,-1880.3758991481,-1891.7030641071,-1902.3719721251,-1751.8683310381
CC1(CC#C)CC1CO,1.6139,85.34,-0.2582,0.0504,0.3085,1600.8191,0.179411,38.657,-2006.3872364561,-2018.4498419631,-2030.304114482,-1866.1352099021
CCc1cc[nH]c1C,1.8363,78.99,-0.1897,0.05,0.2397,1042.1805,0.166002,31.667,-1859.701360125,-1871.139594177,-1881.808502195,-1734.1474768781
CC1(CC(=[NH2+])N1)C([O-])=O,6.3777,70.28,-0.2379,0.009,0.247,1156.1682,0.135141,33.647,-1662.4037453991,-1671.8257930341,-1681.308081533,-1546.890006152
COCC(C)CCO,0.4062,76.07,-0.2515,0.0797,0.3312,1673.383,0.197843,36.709,-1954.2274333581,-1967.118978254,-1979.566874287,-1809.7535262521
C1CC12CC(=O)CC=C2,2.703,82.54,-0.228,-0.0112,0.2168,1151.7529,0.159938,31.338,-1928.497054322,-1940.3845848181,-1951.052865327,-1799.784290769
COC1C2C(=N)OC12C,2.9145,74.94,-0.2527,0.0203,0.2729,1146.6015,0.145685,32.846,-1726.331852283,-1736.711478652,-1746.786763156,-1604.396813439
OCC1(O)CC(C1)C#N,6.0572,73.25,-0.2708,0.0313,0.3021,1383.0937,0.146787,34.025,-1750.5894676961,-1760.861162517,-1770.93707453,-1628.777420616
CCc1c(c(n[nH]1)C)C,2.3386,86.47,-0.2188,0.034,0.2528,1358.807,0.182406,36.281,-2020.427122822,-2032.7081014611,-2044.563001489,-1879.8594592411
CC12OC3C1C2OC3=N,3.7674,70.16,-0.2361,0.0061,0.2421,987.5825,0.12495,27.904,-1604.3472402281,-1614.1595984611,-1623.049518464,-1494.1767401161
C#CC12C3CN4C(C13)C24,1.177,79.28,-0.2216,0.0316,0.2532,964.7252,0.125373,27.535,-1670.1585016211,-1680.2206084361,-1689.110528439,-1560.217669803
C1CC11C2OCC3C2N13,0.4713,74.42,-0.2331,0.0841,0.3172,920.608,0.149492,27.838,-1758.4414878131,-1770.218576725,-1780.294488738,-1634.913203618
CC1CC2(C)OCC12C,1.7705,85.06,-0.2343,0.0787,0.3131,1147.8607,0.204026,37.221,-2155.2493139991,-2169.6073474281,-2182.648239466,-2000.6480391421
CC#CC12CC3C1N3C2,2.0586,86.33,-0.2271,0.036,0.2631,1379.8602,0.147676,30.689,-1795.9207178561,-1806.7421105611,-1816.818022574,-1675.0775446721
C1C=CC23C4C5C(C24)C135,0.1903,81.85,-0.2011,0.0146,0.2157,864.787,0.13762,26.253,-1762.8597786821,-1774.1725109341,-1783.655426942,-1646.043330751
C#Cc1cc(on1)N,3.9574,66.61,-0.2245,-0.0223,0.2022,982.5967,0.083698,26.405,-1265.228198939,-1271.485718687,-1278.004282179,-1184.03418192
O1C=C2C=NC=C2C=N1,1.1661,76.14,-0.2278,-0.0781,0.1497,945.5729,0.092283,23.514,-1435.761927306,-1443.5819444641,-1450.692248943,-1345.019105834
CC(CC#N)C1(C)CN1,3.15,82.74,-0.2547,0.0322,0.2869,1420.3398,0.181615,36.836,-1989.99419134,-2002.373688892,-2014.22858892,-1849.0242944901
[O-]C(=O)CC1CC2[NH2+]C12,16.2069,75.39,-0.152,-0.0191,0.133,1274.862,0.147319,31.078,-1695.578891211,-1706.3977738801,-1716.473685893,-1573.88669835
OC1C2CC1(C2)C#C,1.4885,72.33,-0.2452,0.0405,0.2857,882.6074,0.130037,28.712,-1583.1656739331,-1592.8274300061,-1601.717977518,-1475.956388792
OC1CCC2C1C1CN21,2.2843,76.8,-0.2274,0.0609,0.2883,1074.1011,0.173373,30.741,-1897.296679333,-1910.358906677,-1921.6208107,-1760.968466556
N#CC1C2CNC1CN2,4.7032,75.2,-0.2314,0.0352,0.2667,1001.4794,0.152495,28.593,-1755.895056291,-1767.389138644,-1777.464423148,-1632.437053104
C1CC2OC(C1)C1NC21,1.8994,76.05,-0.2313,0.067,0.2983,912.071,0.17576,28.522,-1913.9589258101,-1927.525042881,-1938.786946904,-1776.97371111
OC1CNC(=O)C11CO1,5.09,65.58,-0.2429,0.0093,0.2521,1031.5157,0.12457,30.382,-1581.057243693,-1590.121611198,-1599.011531201,-1471.716310479
CC(C=O)C12CN1CC2,3.3206,78.8,-0.2378,-0.0221,0.2156,1242.6079,0.169746,33.45,-1904.7565063251,-1916.844212192,-1928.105488706,-1770.049149295
CCc1cocc1C#N,3.7819,76.81,-0.2491,-0.0292,0.2199,1176.7159,0.125259,30.003,-1709.0715897291,-1718.109601856,-1726.999521859,-1600.545163197
OCC12C3C1C1CC3C21,1.4885,78.38,-0.2384,0.0686,0.3071,1089.8097,0.160569,29.521,-1862.4121990051,-1874.696942698,-1885.365850716,-1733.177975473
N=C1C=CC=NNC1=O,2.967,78.11,-0.2466,-0.0849,0.1617,1038.1062,0.104261,26.543,-1462.525813665,-1470.5391035951,-1478.243031588,-1365.853659652
OCCOC1CCC=C1,2.4132,81.79,-0.2503,0.0147,0.265,1646.1591,0.18281,33.962,-1985.9059702051,-1998.740411782,-2010.594684301,-1845.282458323
CC12N=COC1C2CO,1.5505,70.91,-0.2453,0.008,0.2533,1082.3244,0.147765,31.667,-1744.2133487471,-1754.900454526,-1764.976366539,-1622.133982833
Cn1c(nc(=O)cn1)N,7.0612,72.59,-0.2292,-0.0419,0.1873,1095.5299,0.114258,29.69,-1488.265605336,-1496.575079514,-1504.872003512,-1384.985781553
NC(CCO)C(F)(F)F,2.0845,57.57,-0.2569,0.0765,0.3334,1451.6946,0.131586,34.814,-1538.5792769561,-1547.491159774,-1556.9740757821,-1424.2414895751
CN1CC(=O)C12CCC2,2.5931,80.17,-0.2214,-0.0207,0.2007,1125.2176,0.170036,33.167,-1915.072126776,-1927.3236124921,-1938.585516515,-1779.824484497
OC1=C(O)N=CC(=N)O1,1.6689,70.77,-0.197,-0.0655,0.1315,1066.3061,0.088549,29.221,-1349.2133759901,-1355.895719331,-1363.006651319,-1259.1225363691
CC1C2(O)CC2C11CC1,1.1771,82.88,-0.2378,0.0781,0.316,1148.498,0.181307,35.381,-2010.011100931,-2023.067053185,-2034.921953213,-1868.06291755
Cc1c(c[nH]n1)C#N,4.3922,66.35,-0.2608,-0.0204,0.2404,890.6405,0.097631,25.269,-1384.12797675,-1391.238908738,-1398.350468235,-1296.626239263
N=CN1CC(=O)CC1=O,3.3168,69.32,-0.2469,-0.0522,0.1947,1186.41,0.11204,29.246,-1546.729991357,-1554.844310236,-1563.141234234,-1444.848257626
Cc1cncoc1=O,2.139,62.71,-0.258,-0.0643,0.1936,820.6125,0.096453,24.438,-1391.5840386881,-1398.927149006,-1406.0387085031,-1303.746583886