smiles,mu,alpha,homo,lumo,gap,r2,zpve,cv,u0_atom,u298_atom,h298_atom,g298_atom
CC12CC(O1)C2(C)C=O,1.8689,76.38,-0.2397,-0.0324,0.2074,1061.4998,0.156093,33.98,-1828.6641374761,-1839.910353774,-1850.5786342831,-1700.0856608491
OCC1C2COC(=O)N12,4.8952,63.71,-0.2774,0.0024,0.2798,982.955,0.125631,28.488,-1577.6963054891,-1587.118980633,-1596.008900636,-1468.062325572
CC1C(O)C11NCC1=O,2.7936,74.56,-0.2268,-0.0212,0.2056,1150.7348,0.145799,33.616,-1732.927599382,-1743.108932907,-1753.18484492,-1611.232268976
COC12CC3C1CC23,1.0965,72.18,-0.2457,0.0979,0.3436,851.5181,0.154057,27.378,-1709.956377419,-1721.54584114,-1731.622380662,-1589.401230866
CC(C)(CO)O,0.1987,52.67,-0.2619,0.0727,0.3346,609.3369,0.139933,28.879,-1412.2598327291,-1421.432131782,-1430.323934312,-1309.657091157
CC12CN1C(=O)C2C#C,3.8914,75.49,-0.2455,-0.0167,0.2289,1085.7556,0.122087,31.889,-1644.729326905,-1653.6048142011,-1662.494734204,-1535.993312367
CC(=O)C1(COC1)C,2.8292,67.45,-0.2482,-0.0196,0.2286,945.8469,0.151437,31.237,-1710.787199335,-1721.197573645,-1731.274113167,-1591.937622244
CC1(CCC1=O)OC=N,3.5344,74.97,-0.2432,-0.0418,0.2014,1202.0087,0.145128,33.633,-1753.3950604351,-1763.5431359831,-1773.6190479961,-1631.9375559401
C#Cc1ccoc1CO,1.6996,76.34,-0.2239,-0.0143,0.2096,1132.4068,0.111797,30.856,-1605.8438491931,-1613.912359915,-1622.209283913,-1504.2513971111
c1cnnc(n1)OC=O,4.4797,65.21,-0.2609,-0.0942,0.1667,1182.1599,0.07796,24.654,-1293.405235566,-1299.6357724271,-1306.15370841,-1210.104670834
C1C(=O)C=CC1=O,1.6419,54.38,-0.2518,-0.0964,0.1555,671.7409,0.078672,20.722,-1218.0357570851,-1224.2267608791,-1230.152955875,-1145.567252711
OC(C#N)C12CCC1O2,2.3526,68.55,-0.2742,-0.0001,0.2741,1123.5665,0.123065,30.935,-1601.2260104621,-1610.127853136,-1619.017773139,-1492.547726752
CC(CO)N=C(N)C=O,5.7441,77.58,-0.2457,-0.069,0.1768,1443.7506,0.156599,37.19,-1765.597600449,-1775.933301188,-1786.602209206,-1637.9861151911
COC(C)(C#C)C#CC,1.5408,86.85,-0.2519,0.021,0.2728,1408.4949,0.153862,39.207,-1867.960633583,-1877.771109289,-1888.440017307,-1742.313251495
C#CCOC(=O)NC=O,4.605,67.77,-0.2678,-0.0235,0.2443,1651.7497,0.098236,31.39,-1459.820622366,-1466.403819285,-1474.107119769,-1365.7105876
O=C1OC23CC(C2)C13,4.19,62.15,-0.2687,-0.0123,0.2564,761.2922,0.107651,23.306,-1394.935564257,-1403.760223324,-1411.464778826,-1299.935721729
C(=O)c1nc(on1)N,5.696,54.75,-0.2615,-0.0745,0.187,942.9171,0.072412,24.105,-1132.993227369,-1138.490833718,-1144.416401205,-1058.0429249
OCC1C2NC2C1=NO,3.0252,72.1,-0.2367,-0.0053,0.2314,1132.9507,0.135662,31.933,-1573.8496753191,-1583.699684092,-1593.1826001,-1457.75988281
CC1C(O)C1OC=N,3.0952,67.24,-0.2422,0.0109,0.2531,1066.6076,0.140116,31.259,-1581.1927856371,-1590.64118865,-1600.124104658,-1469.117168201
CCC1(C)C(C)OC1=N,2.6084,83.18,-0.2578,0.0344,0.2921,1219.9952,0.192822,37.562,-2063.0061185081,-2076.2434208631,-2088.691316896,-1915.0834219381
CCCC(C)CC(C)O,1.3672,93.73,-0.2615,0.0715,0.333,2112.9646,0.249275,44.093,-2424.9828026311,-2441.2936440681,-2456.706520126,-2246.6296846151
N#CCC1C2C3CN1C23,5.5102,75.33,-0.2405,0.0328,0.2733,1134.1214,0.137637,28.118,-1697.07926523,-1707.6383591731,-1717.121275181,-1581.1181120661
CC#CC1C2C3CC3N12,1.781,85.63,-0.213,0.0315,0.2445,1311.6582,0.146589,31.658,-1774.5766267301,-1785.2179243521,-1795.293208856,-1653.8325999681
CC1C2CC(O)CC12,1.4825,73.8,-0.2532,0.0703,0.3235,893.9957,0.178524,30.725,-1887.793683037,-1900.6249870691,-1911.887518601,-1754.3400889891
C1CN(C1)C(C=O)C=O,4.3434,73.67,-0.2404,-0.0419,0.1985,1323.8213,0.144755,32.208,-1735.123253373,-1745.199792895,-1755.275704908,-1614.602619815
CC1(OC1CC#C)C=O,2.14,76.84,-0.2594,-0.04,0.2194,1498.9349,0.13125,34.7,-1710.2456590681,-1719.1700920661,-1728.653008074,-1596.4506669721
CCCCC#CCCC,0.1716,100.79,-0.238,0.0649,0.3029,3054.1959,0.226731,41.444,-2337.7703467931,-2352.4653525551,-2366.692236603,-2173.969789996
C[NH+]=C(C)NCC([O-])=O,7.9098,77.23,-0.2425,0.0111,0.2536,1717.8498,0.15744,35.967,-1793.6353300781,-1803.9967586861,-1814.665666704,-1666.459336066
CC1CC(C)=C(C)C1O,1.7427,88.98,-0.2293,0.0238,0.2532,1327.1702,0.204389,38.765,-2184.038171901,-2197.9789118451,-2211.019803883,-2029.8943511051
OCC12NC1C1CC2C1,2.764,78.53,-0.2237,0.0658,0.2894,1076.9046,0.17328,30.84,-1887.757915024,-1900.7699416481,-1912.031218162,-1751.61607242
CCCN1C(C)C1C#C,1.0349,89.69,-0.2206,0.0368,0.2574,1493.2131,0.191361,38.731,-2066.879104056,-2079.781316605,-2092.229212638,-1920.030075385
CCC1=CC(O)C(O)C1,2.9331,81.17,-0.2493,0.0031,0.2524,1428.031,0.182537,35.717,-1997.396287504,-2010.1297001321,-2021.9846001601,-1856.212410085
C1CC1CN=C2CCO2,2.1703,84.3,-0.2448,0.0305,0.2753,1739.7418,0.171157,32.4,-1912.860157551,-1925.0231644981,-1936.285068521,-1779.032568139
CCc1c(c(no1)O)N,2.1031,71.97,-0.2252,0.0052,0.2304,1255.8196,0.135672,33.15,-1638.7272033201,-1647.99551125,-1657.4784272581,-1523.917529171
CC(=O)Nc1n[nH]nn1,5.1263,66.13,-0.2534,-0.0295,0.2238,1281.0172,0.101746,28.164,-1363.696911219,-1370.967858002,-1378.671158486,-1268.2816577331
COC1CC(C)C1C=O,3.9459,80.08,-0.2394,-0.0163,0.223,1369.4094,0.180195,35.799,-1980.2351713721,-1992.618433978,-2004.473334006,-1839.6813129891
CC12NC1CC21CC1,1.7496,75.8,-0.2179,0.0815,0.2995,881.968,0.165672,30.032,-1792.075970213,-1804.215131818,-1814.884667345,-1664.856050571
CC(CCC#N)C#C,3.9163,75.11,-0.2735,0.0248,0.2983,1389.5167,0.140306,32.464,-1695.143399965,-1704.5008141731,-1713.98435769,-1583.1524962441
c1nc(nnn1)N=CN,5.7919,75.74,-0.2321,-0.0689,0.1632,1238.4996,0.090459,26.983,-1287.720004026,-1294.446272997,-1301.556577476,-1197.631046932
CC12CC3C4C3C1CC24,0.0665,84.01,-0.2527,0.0954,0.3481,916.6524,0.186272,29.277,-2087.3302498751,-2101.8439055361,-2113.698805564,-1943.998409149
OCC1C2CC1(C2)C#C,1.0989,83.61,-0.2577,0.0426,0.3003,1244.8977,0.158731,33.428,-1854.8149475421,-1866.251299067,-1876.920207085,-1726.633056603
CC(C)C1(O)C(C)C1O,1.303,81.67,-0.2407,0.067,0.3077,1251.45,0.202124,41.505,-2104.427360089,-2117.874877959,-2130.9157699971,-1950.411551129
C1CN(C1)C(=O)NC=N,3.339,79.01,-0.2423,0.0072,0.2495,1482.7634,0.149032,31.743,-1721.084622025,-1731.402125003,-1741.477409507,-1599.415646997
CC1CC11CC2OCC12,1.7001,82.4,-0.2382,0.0758,0.314,1172.2573,0.182536,32.62,-2008.5897930461,-2021.9915027591,-2033.846402787,-1866.7074981101
OCC1OCC2CC1O2,2.8671,70.21,-0.2392,0.0781,0.3173,1085.0303,0.160959,30.295,-1793.4715502291,-1805.515330466,-1816.184238484,-1663.943024976
CCOCCCC=O,3.0826,74.54,-0.2512,-0.021,0.2302,2012.1207,0.173842,33.738,-1841.101993365,-1852.506341931,-1863.768873463,-1710.380573503
C1CC23C4C5C4C12OC35,1.7089,73.45,-0.2207,0.0638,0.2845,804.4094,0.137563,25.918,-1705.224959559,-1716.6123653821,-1726.09528139,-1588.0627541691
Cc1cc([nH]c1CO)C,1.8972,85.83,-0.1835,0.0424,0.226,1373.6656,0.170229,36.127,-1954.8354895791,-1966.2938039191,-1977.555080433,-1820.7888995261
Cc1nnc(o1)C,3.5228,55.94,-0.262,-0.0009,0.2611,725.9997,0.101749,23.23,-1285.662402015,-1293.029357675,-1300.141544681,-1199.974793047
OC12CCC1CC2C=O,1.6338,75.06,-0.2433,-0.0256,0.2177,1076.0867,0.157916,32.617,-1849.8388011721,-1861.2902129131,-1871.959120931,-1721.4310069931
OC1CC1OC=N,2.6952,55.88,-0.2443,0.0132,0.2575,802.367,0.112139,25.766,-1302.911369407,-1310.757114434,-1318.461669936,-1211.492093233
CC1(C=CC2NC12)C#N,3.5462,77.09,-0.2562,-0.0152,0.241,1028.4216,0.137133,30.481,-1736.751639228,-1746.9411303701,-1756.424046378,-1620.6373738681
O1C2C3C4C3C1OC24,2.1776,57.26,-0.2651,0.0856,0.3507,583.3254,0.110798,19.868,-1439.8576785491,-1449.471116429,-1457.175044422,-1344.0106988711
OC12CC3CCCC1C23,1.2721,81.03,-0.2396,0.0788,0.3184,1063.3461,0.185513,31.643,-2028.875276489,-2042.7815034381,-2054.636403466,-1885.9908496801
COCC1(C)C2COC12,1.7553,79.58,-0.2319,0.0811,0.3131,1314.6831,0.180916,34.739,-1949.1678282911,-1961.9125360811,-1973.767436109,-1807.937515206
CC12CCC1N(C2)C=O,4.4103,81.68,-0.236,0.0287,0.2647,1233.5826,0.170798,32.64,-1928.502701903,-1940.7460300021,-1952.007306516,-1793.9020214031
CC12CC1NC(C=O)=N2,2.7832,77.43,-0.2268,-0.0651,0.1617,1197.7157,0.135347,31.501,-1697.5580545971,-1707.3861005551,-1716.868389054,-1581.6979303821
CC1=NCC2OCC2O1,2.2214,72.67,-0.2403,0.0257,0.2661,1060.9804,0.148559,29.585,-1749.9456434621,-1760.945248723,-1771.021160736,-1627.590173588
C(c1c(onn1)CO)N,3.6061,67.27,-0.243,-0.0422,0.2009,1145.8769,0.124479,31.072,-1502.97190626,-1511.703066486,-1520.5923589801,-1394.090309634
C1C2C3C4C3C2C2C4N12,1.7437,75.36,-0.2124,0.0811,0.2936,777.7564,0.152762,24.36,-1825.8208941971,-1838.4972035061,-1848.57248801,-1701.5345791301
CC(C#C)C1C(O)C1O,2.191,77.45,-0.2353,0.0458,0.2811,1272.571,0.156262,37.123,-1822.2309152081,-1832.8577801231,-1843.5266881411,-1694.6821808501
CC1C2OCC3OC2C13,2.2249,73.28,-0.2265,0.0737,0.3002,926.6463,0.161407,28.631,-1834.0224368271,-1846.504218346,-1857.1731263641,-1704.074108053
N#CC12C3CN1CC2N3,3.6946,73.36,-0.2401,-0.0038,0.2363,942.313,0.127169,26.873,-1583.247877612,-1593.2497435631,-1602.139663566,-1472.866534476
COc1cc[nH]c1N,0.2293,67.96,-0.1776,0.0536,0.2312,964.0583,0.131622,29.679,-1547.623564173,-1556.716797092,-1565.606717095,-1440.79203945
O=C1CC2OCC2CO1,5.1015,67.32,-0.2569,0.013,0.2699,979.6409,0.137892,27.676,-1700.6397512961,-1711.227083144,-1720.709999152,-1584.267579737
OCC1(CO1)C1CN1,1.6043,63.32,-0.2501,0.0699,0.32,964.0368,0.142326,29.185,-1563.3658824561,-1573.561648688,-1583.044564696,-1449.5985007561
CCC1(CC#N)CO1,4.6589,68.07,-0.2822,0.0274,0.3096,1049.32,0.140866,30.546,-1650.7772586471,-1660.538788651,-1670.022332168,-1538.0013411671
N=C1OCCC(=C1)C#C,3.3369,87.07,-0.2397,-0.0587,0.1809,1242.3626,0.124958,30.385,-1672.965349378,-1682.176553989,-1691.065846483,-1563.926247993
c1c(c(n[nH]1)O)CO,0.9966,59.32,-0.2142,0.0338,0.248,941.0905,0.108237,27.646,-1370.86871158,-1378.452785354,-1386.157340856,-1277.3441427111
OC1C(O)C(O)C1O,0.9866,55.27,-0.2715,0.0377,0.3092,811.2825,0.131624,27.943,-1472.4894015671,-1482.301132291,-1491.191052294,-1364.577933855
NC(=O)C1CNC(=O)C1,4.8308,69.45,-0.238,0.0167,0.2547,1291.3177,0.137539,31.833,-1691.397798744,-1700.955388323,-1710.438304331,-1576.5774569421
OC1C2NC(=O)C1C2=O,5.0576,62.67,-0.2446,-0.0344,0.2102,938.4849,0.100924,28.388,-1453.8586593571,-1461.643536011,-1469.346836495,-1357.142579714
OCC1=CC2OC2C1=O,2.6051,67.29,-0.2457,-0.0684,0.1773,1134.5901,0.111765,29.194,-1553.6294528121,-1561.9326519001,-1570.229575898,-1451.318502925
C1C(CN1C(=O)N)C#N,3.6242,71.27,-0.2551,0.0134,0.2685,1377.5365,0.125494,30.954,-1599.808467631,-1608.593593631,-1617.483513634,-1491.171599515
CCC(O)C(CC)=NO,1.7075,81.99,-0.2459,0.0079,0.2538,1515.9575,0.191077,40.406,-1978.3193863951,-1990.84132849,-2003.289224523,-1831.295282713
CN=C1NC(=N)ON=C1,2.6783,77.48,-0.2464,-0.0701,0.1764,1223.9262,0.112755,29.732,-1453.489056556,-1461.641653484,-1469.938577482,-1350.807876359
CC1(CO)C(O)CC1O,1.3987,73.67,-0.2504,0.0515,0.3019,1213.5461,0.180352,38.479,-1922.9530123071,-1935.1787701541,-1947.0330426731,-1781.6110026201
OC1(C#C)C2CC1C=C2,1.0756,78.59,-0.2292,0.0084,0.2376,966.9394,0.135128,31.637,-1739.621865394,-1749.8496345851,-1759.332550593,-1623.608628983
CC1=C(COC1=O)C#C,4.4359,79.55,-0.2582,-0.0655,0.1927,1181.5373,0.111278,30.729,-1630.9404441391,-1638.9361638171,-1647.2330878151,-1529.122716326
C1CN(C1)CC#CCO,1.9631,85.58,-0.2185,0.0347,0.2532,1979.038,0.169977,34.738,-1883.040929871,-1894.5726627641,-1905.834566787,-1750.055457537
Cc1c(nccn1)C#C,0.6171,84.97,-0.2496,-0.0595,0.1901,1093.9879,0.112712,29.462,-1629.580004627,-1637.9208542551,-1646.217778253,-1527.221991565
CC1CCC2C3OC2C13,2.2205,80.69,-0.228,0.0679,0.2958,1050.6114,0.184865,30.666,-2007.2964969971,-2021.3062629311,-2033.161162959,-1864.4447006561
CC1C2C3CC3(C#N)C12,4.3198,80.87,-0.2756,0.0202,0.2958,1054.7204,0.148608,30.686,-1837.412240445,-1848.4702040431,-1858.545488547,-1715.0134724501
Cc1c[nH]c(c1C#C)C,2.6316,89.54,-0.1948,0.02,0.2148,1216.877,0.146421,35.118,-1868.823458458,-1878.8209318461,-1888.896843859,-1747.702298787
OC1CCCC(O)C1,2.8397,70.82,-0.2604,0.0732,0.3336,1062.6446,0.17836,31.886,-1849.0657100841,-1861.7470394651,-1873.009570997,-1715.374290125
CN(C)C(=O)CC=O,5.0205,67.53,-0.2459,-0.018,0.2279,1219.5203,0.139318,31.817,-1621.584912458,-1630.671870287,-1640.155413804,-1509.988711898
CC#CC12COC1CN2,1.2012,82.35,-0.2245,0.0272,0.2516,1394.9567,0.146974,31.977,-1753.164137123,-1763.5607062351,-1773.635990739,-1632.4326605411
CC1CC2NC2C1CO,1.2995,80.97,-0.2354,0.0722,0.3076,1207.6579,0.195545,34.931,-2038.176842396,-2052.0447912961,-2064.492687329,-1889.828067215
CCC(O)CC1CN1C,2.509,86.68,-0.2199,0.0669,0.2868,1727.2045,0.215273,39.855,-2157.497678746,-2171.999411736,-2185.63267227,-1997.388129887
CCC1OC(=O)C2OC12,4.2264,68.44,-0.2644,-0.014,0.2504,1160.513,0.135717,29.83,-1700.3222317421,-1710.3924961741,-1719.8747846731,-1584.5989044891
CC(=O)OCCO,1.8227,54.39,-0.273,0.0099,0.2829,969.3956,0.123101,27.705,-1406.5356956311,-1414.655034582,-1422.953213598,-1309.614420545
OC1C(C#N)C1(O)C#N,3.5978,64.99,-0.2908,-0.027,0.2638,1093.0904,0.087176,31.057,-1383.2864871811,-1389.3563817381,-1396.4673137261,-1294.29378831
O=C1CCCC(N1)C#C,3.6534,79.05,-0.2401,0.0231,0.2631,1264.7161,0.148742,32.219,-1811.1020430931,-1821.791658908,-1831.867570921,-1689.1663767401
CC12CC3(O)C1CC23,1.41,72.21,-0.251,0.0821,0.3331,842.1383,0.153309,29.184,-1720.694938936,-1732.1476056951,-1742.224145217,-1599.8536482791
CCC1C(C)OC1C=O,3.3448,78.66,-0.2421,-0.0334,0.2087,1227.447,0.180125,35.666,-1984.1476899871,-1996.5723681871,-2008.427268215,-1843.4520145701
c1coc(n1)CCC#N,4.4974,71.48,-0.2544,-0.0099,0.2444,1527.1305,0.113855,28.004,-1596.972126951,-1605.275953548,-1613.572877546,-1495.3119038971
CC1C2CC(=O)CC12O,2.5721,74.73,-0.2398,-0.0176,0.2222,1096.6105,0.15817,33.583,-1874.261451452,-1885.6978029771,-1896.3667109951,-1745.475896855
C(CC=O)C=O,0.0008,48.98,-0.2578,-0.0386,0.2193,826.9499,0.093635,21.865,-1171.184052618,-1177.481105433,-1184.000923943,-1095.918113122
CC12CC(C)(C1)C2(C)C,0.0853,93.52,-0.2689,0.0805,0.3494,1186.4744,0.226989,40.164,-2321.6050874441,-2337.3110102051,-2351.537266744,-2154.1938438611
CC#CCCCC(=O)C,2.3925,89.09,-0.2407,-0.0097,0.2311,2430.5743,0.178147,38.77,-2043.5464369091,-2054.8472464901,-2066.702146518,-1906.5674972991
c1nc(c(c(n1)F)N)N,3.6629,68.22,-0.2186,-0.0083,0.2102,1027.8981,0.103576,28.692,-1428.751396758,-1436.5268607771,-1444.23078877,-1331.656929188
CN=COC(=O)C1CN1,1.3857,77.08,-0.2668,-0.0305,0.2363,1729.7658,0.134789,31.964,-1639.819696489,-1649.120634887,-1658.603550895,-1525.080930857
COC1CCNC1=O,2.8153,65.24,-0.2273,0.023,0.2503,921.382,0.143407,28.579,-1621.522161558,-1631.656431908,-1641.139975425,-1507.943032558
C1C=C(CC1=O)CO,3.3824,67.23,-0.2392,-0.0142,0.225,1109.8625,0.129428,28.68,-1603.5371261091,-1612.765900972,-1621.656448484,-1497.166192992
CN=c1n(cno1)C=O,0.775,69.01,-0.2466,-0.056,0.1905,1171.6095,0.100128,28.38,-1403.971066348,-1411.179262231,-1418.883190224,-1308.542007664
COC1(C)CC2OC12C,2.5703,78.54,-0.2433,0.0811,0.3244,1145.9546,0.179267,36.515,-1961.7562863401,-1974.3315667001,-1986.186466728,-1820.1808433051
CCC(C(C)[NH3+])C([O-])=O,14.078,82.62,-0.169,-0.0239,0.1451,1366.8531,0.192323,39.317,-1983.9337094181,-1996.6332365601,-2009.081132593,-1836.903958155
C1c2c(nc([nH]2)O)CO1,2.7951,67.72,-0.1992,0.0455,0.2448,1121.4437,0.115286,27.521,-1529.374347435,-1538.0873099001,-1546.384233898,-1426.0581281301
NC12C3C1C1=NC2CN31,3.3411,82.98,-0.1965,-0.0365,0.1599,1091.8944,0.124947,28.605,-1562.969924277,-1572.54382909,-1581.433749093,-1453.152711732
CC1OC2(CC2)CC1=O,1.7313,75.57,-0.2423,-0.0244,0.2179,1143.8799,0.157962,32.73,-1870.658922283,-1882.1919101941,-1892.860818212,-1742.0685229851
CN1C2CC3NC3C12C,2.3022,82.2,-0.2005,0.0728,0.2734,1036.431,0.183228,33.536,-1957.553858567,-1970.8871697991,-1982.742069827,-1814.972518605
CCOc1cn(nn1)C,2.8987,77.25,-0.218,0.0035,0.2215,1568.5914,0.147467,32.041,-1701.520773932,-1711.7761535191,-1721.851438023,-1579.8762717551
COCC(OC=N)C#C,2.5829,76.73,-0.2568,0.0126,0.2694,1360.3778,0.143923,35.592,-1711.1342118121,-1720.5650445731,-1730.640956586,-1591.167668701
Cc1cocc1CCO,1.4659,77.68,-0.216,0.0252,0.2411,1433.5132,0.158703,33.81,-1879.4421657561,-1890.407258022,-1901.07616604,-1751.95492728
C1CC1(COC=O)C=O,5.6035,71.28,-0.265,-0.0343,0.2307,1295.2573,0.133574,32.049,-1697.8567488811,-1707.228595796,-1716.711511804,-1583.428600204
C[NH2+]CCCCC([O-])=O,6.6618,79.56,-0.2357,0.0389,0.2746,1479.4364,0.194492,36.238,-2022.6271693761,-2035.8330962811,-2048.2809923141,-1875.4016353051
OC1CC1C1(O)COC1,1.7051,71.29,-0.2306,0.0471,0.2778,1180.1952,0.15806,33.547,-1779.0495108821,-1790.426876561,-1801.09515707,-1650.445933895
CCC1OC2C1C2(C)C,1.5128,86.74,-0.2275,0.0844,0.3119,1450.8809,0.203888,37.445,-2146.527566408,-2160.794611032,-2173.83550307,-1992.004102667
CCC12CC(C)(C1)O2,1.6064,75.95,-0.2269,0.0953,0.3222,1046.2498,0.175519,32.164,-1859.7967414931,-1872.3105259711,-1883.573057503,-1726.655646927
CC(=O)C(O)CC1CO1,2.9163,72.88,-0.2648,-0.0294,0.2354,1513.3515,0.156156,34.925,-1808.2481321611,-1818.948415629,-1829.617323647,-1680.988679452
OC1(CC#N)CCC=C1,3.6526,77.46,-0.2609,0.0013,0.2622,1210.0965,0.147576,32.58,-1819.646833146,-1830.1921218911,-1840.268033904,-1697.878084187
CC(C1CC1)C1(O)CC1,1.5576,85.39,-0.2442,0.0891,0.3333,1325.0939,0.204526,38.016,-2146.233892196,-2160.5655702471,-2173.606462285,-1991.8039272961
C[NH2+]C1(C)CC1C([O-])=O,6.3774,76.08,-0.2447,0.0255,0.2702,1226.832,0.170518,35.138,-1890.3890602611,-1902.2910234641,-1913.552299978,-1755.1972662831
C1NC11CCC2CC1O2,0.9597,77.55,-0.2362,0.0712,0.3074,1018.39,0.174119,29.8,-1903.311980607,-1916.5361052731,-1927.798009296,-1766.840695778
COCC#CC1CN1,1.7988,77.0,-0.2371,0.0236,0.2607,1705.9671,0.140989,30.533,-1602.702539139,-1612.131489373,-1621.614405381,-1491.249410631
CCc1c(non1)CC,4.038,77.06,-0.2879,-0.035,0.2529,1262.8539,0.158598,32.985,-1803.135188829,-1814.182484774,-1824.851392792,-1675.730154032
c1c[nH]c2c1onc2N,4.9245,70.65,-0.2123,0.0003,0.2126,997.5538,0.104412,27.182,-1452.791894057,-1460.915625571,-1468.619553564,-1355.489721008
OC1CC(C1)N1CC1,2.4568,72.42,-0.2332,0.0809,0.3141,1146.9752,0.16547,30.236,-1744.9324740611,-1756.838202318,-1767.507737845,-1618.187578732
CC(O)C1CCN=CO1,1.6441,75.79,-0.2498,0.0222,0.272,1249.4526,0.171786,33.468,-1887.4422779971,-1899.6699183711,-1910.931194885,-1751.9944603471
NC12CC1(OCC2)C#N,3.8937,73.31,-0.2363,0.0146,0.2509,1030.5579,0.136799,31.327,-1684.2730615581,-1694.220961735,-1703.703877743,-1568.260452656
CC1C(C=O)C1N1CC1,3.9963,82.16,-0.2347,-0.0119,0.2228,1314.8473,0.169357,34.151,-1902.975008274,-1914.873206423,-1926.135110446,-1768.5167723171
CC(=O)CNC(=O)C=O,5.1153,69.15,-0.2489,-0.0714,0.1775,1706.862,0.120208,33.396,-1605.7842358381,-1613.654453716,-1622.544373719,-1499.402007559
CN1C2CC2(C)NC1=O,3.822,76.45,-0.2214,0.0579,0.2793,1125.3394,0.159811,33.222,-1839.562713788,-1850.949492102,-1861.61840012,-1710.4521095291
CN1C2CCC11COC21,1.1614,78.68,-0.2041,0.0645,0.2686,949.9914,0.172681,30.258,-1868.1972044761,-1881.430114268,-1892.692018291,-1731.41028262
CC1C2NC2(C)C1O,2.6938,71.29,-0.2316,0.0734,0.305,925.6881,0.165275,31.625,-1754.273573035,-1765.982263466,-1776.651798993,-1627.295244358
C#Cc1cc(n[nH]1)N,1.3555,71.88,-0.2068,-0.0154,0.1914,1004.9354,0.096945,27.419,-1347.167069141,-1354.175717162,-1361.287276659,-1259.320201704
CC12COC3(C)CC1C23,1.5073,81.83,-0.2327,0.0948,0.3275,1067.6054,0.182754,33.103,-2030.3235672611,-2043.867094008,-2055.721994036,-1887.718381957
CC12CC(C1)CC1OC21,1.7258,80.79,-0.2593,0.0879,0.3472,1004.6716,0.184613,31.298,-2031.3357392781,-2045.3354650681,-2057.189737587,-1888.2843950751
CC1NC1CCO,1.9442,64.73,-0.2433,0.0771,0.3205,1062.7557,0.159507,29.614,-1607.777204422,-1618.511373376,-1628.587912898,-1490.539070443
C#CCc1[nH]c(cn1)O,2.3607,72.89,-0.1978,0.0375,0.2353,1281.5124,0.112327,31.335,-1564.977953077,-1572.956730012,-1581.25365401,-1463.169637899
CC1CC2(CC12)OC=N,3.254,82.19,-0.2554,0.0233,0.2787,1455.6381,0.170114,33.702,-1906.5806749881,-1918.6884611431,-1929.950365166,-1771.8105670581
CC1=C(C=O)C2OC2C1,4.5437,77.45,-0.2485,-0.0607,0.1878,1144.486,0.134956,30.42,-1742.5422922801,-1752.510272745,-1761.9931887531,-1627.03671065
c1c(ocn1)N(=O)=O,2.8899,53.78,-0.2935,-0.1027,0.1908,805.5885,0.061363,20.427,-1022.200865838,-1027.40166043,-1032.734231912,-953.648645133
CC(C#C)C1(O)CC1,1.0128,73.33,-0.2516,0.0449,0.2964,979.1464,0.151102,33.627,-1733.9504390521,-1744.3940713391,-1754.470610861,-1614.460175272
C(C1CO1)N1N=NN=N1,5.8713,63.29,-0.2978,-0.0476,0.2502,1229.1451,0.101285,25.56,-1301.814483675,-1309.587437658,-1317.291365651,-1205.744110793
N#CCC1CCC=C1,4.2023,74.02,-0.2524,0.0118,0.2643,1116.0598,0.143737,27.727,-1722.855452423,-1733.226293666,-1742.709837183,-1609.728757412
N=C1OC2C3CC1CC23,3.2702,75.53,-0.2383,0.0347,0.273,906.7651,0.152135,26.906,-1816.502385547,-1828.504122681,-1838.580034694,-1692.776436017
c1nc2c(o1)NC(=O)C2,2.3335,64.89,-0.2137,-0.0108,0.2029,1023.8204,0.091166,25.401,-1420.394859405,-1427.684003949,-1434.794935937,-1330.1716153851
Cn1c2c[nH]nc2nn1,6.2139,71.09,-0.2286,-0.0365,0.1921,982.4856,0.104488,25.605,-1390.686700818,-1398.856240489,-1406.560168482,-1293.250868352
CC1(NC1C#C)C1CO1,2.1186,79.52,-0.2432,0.034,0.2772,1278.1012,0.145483,34.004,-1749.657616831,-1759.9268016161,-1770.002713629,-1627.9779741501
CC(C)(C)CCCC#C,0.837,95.54,-0.2576,0.0571,0.3147,1973.0127,0.22535,43.024,-2330.6769850571,-2345.6537423601,-2359.879998899,-2164.643123729
OC1CC2CC3C2N3C1,0.7278,77.52,-0.222,0.072,0.294,966.213,0.173817,30.295,-1899.951042403,-1913.1437916191,-1924.405695642,-1763.3492357021
CC#Cc1c(c[nH]n1)N,2.3127,85.6,-0.1936,0.0059,0.1995,1429.3789,0.125343,32.388,-1626.44685219,-1634.9577567571,-1643.84767676,-1518.64080599
CC1(O)C(O)C1N1CC1,1.5365,76.49,-0.2192,0.0772,0.2964,1224.8256,0.168419,36.33,-1837.9054625191,-1849.604112806,-1860.86538932,-1703.008597771
CC1OCC1(O)CC#C,1.933,77.15,-0.2474,0.0326,0.2801,1270.5018,0.156055,35.947,-1830.4675983421,-1841.2582431061,-1851.927151124,-1702.7569666621
NC(C#N)C1=CN=NN1,4.5754,67.49,-0.2698,-0.0299,0.24,1167.5765,0.103082,28.42,-1399.773658647,-1407.1744997931,-1414.878427786,-1303.770429228
CC1OC(C#C)C11CO1,1.7788,74.33,-0.2575,0.0141,0.2716,1132.931,0.132866,32.739,-1687.2160787681,-1696.776178383,-1706.259094391,-1572.2846678731
OC1CCC2(CC2)C=C1,1.8145,85.89,-0.2282,0.015,0.2432,1282.2272,0.184065,33.589,-2041.2867770001,-2054.7261372531,-2066.581037281,-1899.145948356
CC1OC1C1CCOC1,2.5932,78.7,-0.2505,0.0772,0.3278,1434.0186,0.182866,33.068,-1978.4605759201,-1991.412989189,-2003.267889217,-1837.744192706
COCC1N(C)C1(C)C,2.1423,87.85,-0.2134,0.0768,0.2902,1545.6274,0.213969,40.69,-2152.377205306,-2166.5959317371,-2180.22981978,-1992.265146411
c1c[nH]c2c1ncnc2,4.8037,76.6,-0.2368,-0.0384,0.1984,939.1224,0.106321,24.146,-1555.449228912,-1564.137718526,-1571.841646519,-1457.880992047
c1cc(=O)[nH]c(c1N)F,4.171,70.24,-0.197,-0.037,0.16,1119.6261,0.101945,29.145,-1471.629086728,-1479.269008803,-1486.972936796,-1375.13577278
c1cn2c(n1)cncn2,1.458,74.37,-0.2497,-0.0728,0.1769,893.3257,0.094305,22.356,-1419.761702824,-1427.783150371,-1434.894082359,-1328.440945563
CC12CC3(O)CC1CC23,1.3208,81.8,-0.2456,0.0804,0.326,1023.1055,0.183597,32.727,-2023.3306069651,-2037.081839191,-2048.936739219,-1880.4781831151
CC12NC(=O)C1N1CC21,4.2014,72.03,-0.2413,0.0088,0.2501,970.8009,0.136315,29.88,-1664.7794944731,-1675.165395932,-1684.64831194,-1548.124943864
CC1C2C3OC2C13,2.0114,60.05,-0.2296,0.0766,0.3061,645.2081,0.125192,22.499,-1426.58523569,-1436.3574333471,-1444.655612363,-1327.231108211
CN=c1onno1,1.6238,47.01,-0.2754,-0.0691,0.2063,666.1611,0.065178,20.498,-926.820752856,-931.82576464,-937.158963631,-860.641771189
CC1C2C3OC3C(=O)N12,3.6983,68.39,-0.2482,-0.0272,0.221,919.0348,0.124568,28.236,-1606.9890531181,-1616.6075110701,-1625.497431073,-1497.128542452
CC1C2C3CC4C1N4C23,1.6611,79.52,-0.2293,0.0806,0.3099,911.9155,0.174928,28.471,-1971.8836540911,-1985.4529087071,-1996.71481273,-1835.1318727391
CN1CC2CC1C2C#N,4.2475,80.49,-0.2234,0.0305,0.2539,1173.6532,0.1614,30.577,-1855.949483814,-1867.9443183491,-1878.613226367,-1726.4724142991
CC12CC3=CCOC1C23,1.0358,82.05,-0.2244,-0.0145,0.2099,1016.6154,0.160018,30.384,-1865.5535090591,-1877.7918170861,-1888.460725104,-1735.9252098751
CNC(=N)C(=O)C(=N)N,3.7825,74.17,-0.2185,-0.0837,0.1348,1382.4621,0.135511,35.322,-1607.287747402,-1616.086051091,-1625.568967099,-1492.763589848
COC1(C)CC1(C)O,1.6159,72.08,-0.2393,0.0772,0.3165,1016.1615,0.173229,36.065,-1823.6754409261,-1835.340205727,-1846.602737259,-1690.9736026601
COC1C2C(C)C1C2C,1.151,87.67,-0.2427,0.0963,0.339,1301.1732,0.204891,36.526,-2124.909253849,-2139.291760129,-2152.332024658,-1970.377004982
C1C2CC3COCC3N12,1.7071,76.47,-0.2269,0.0729,0.2998,963.5531,0.175207,28.388,-1917.1774194711,-1930.5935618911,-1941.855465914,-1780.6509138501
Cc1c[nH]c2c1nn[nH]2,5.6909,73.56,-0.2087,0.0035,0.2122,1026.1007,0.115075,28.397,-1520.3288052,-1528.9099907751,-1537.206914773,-1416.846923519
c1c2c(c(o1)N)CCC2,1.6053,79.68,-0.1767,0.0378,0.2145,1132.0549,0.150621,30.312,-1824.0908518841,-1835.237294251,-1845.313206264,-1701.3162059981
O=C1OC2C3CC2C1O3,4.7953,63.66,-0.2529,-0.0013,0.2515,863.7426,0.115599,24.091,-1568.2861805251,-1577.9818220841,-1586.278746082,-1464.1347467411
CCCC1NC1C#C,1.6189,78.71,-0.2443,0.0379,0.2821,1324.3149,0.16408,33.034,-1792.990878335,-1804.1944240211,-1814.863959548,-1667.5242188391
CC1OC(CC#C)C1O,1.0646,77.67,-0.2489,0.0398,0.2887,1379.856,0.15633,35.779,-1828.5587159641,-1839.2596269411,-1849.928534959,-1701.535834148
CC1CC2(CC2)C(C)=C1,0.2055,93.45,-0.2125,0.0322,0.2447,1308.5745,0.205709,36.351,-2224.7497008031,-2239.3612478681,-2252.402139906,-2070.1578385811
c1c(n(cn1)C2CC2)O,3.2756,73.73,-0.1977,0.0419,0.2396,1115.2039,0.137461,30.163,-1696.719075064,-1706.808792275,-1716.291708283,-1580.930486875
CC(=O)C1CCC=C1,2.3524,73.4,-0.2276,-0.0131,0.2145,976.8319,0.153524,29.431,-1785.815940429,-1796.676238692,-1806.752150705,-1666.926830271
CC(C)(C(=O)C=O)O,1.1422,61.45,-0.2479,-0.1049,0.1429,915.0731,0.126274,32.439,-1548.8490892501,-1557.360621326,-1566.251168838,-1442.616208113
c1cc2cnoc2nc1,4.4783,72.22,-0.2674,-0.0638,0.2036,922.7243,0.093546,22.656,-1468.090563477,-1476.098205826,-1483.209137814,-1377.14380158
OC1CC2OCC=CC12,2.0991,76.5,-0.2388,0.0126,0.2514,1001.5054,0.161072,30.38,-1854.7911022,-1866.956619183,-1877.625527201,-1725.211121209
OC12CC(C1)C21CO1,2.5289,65.06,-0.2539,0.0735,0.3274,791.2488,0.130116,27.231,-1536.3453449161,-1546.2568495711,-1555.147397083,-1428.5443187881
CC1C=C(C)NC1=O,3.5359,71.22,-0.2104,0.0049,0.2153,992.4449,0.141914,30.224,-1690.0806573531,-1700.0561679261,-1709.539711443,-1576.6496204771
CC(O)C1=C(O)C=NN1,1.8982,70.69,-0.2097,0.0225,0.2323,1175.0295,0.136404,33.002,-1646.5829884911,-1656.0828472421,-1665.5657632501,-1531.094977113
CCCC1CC(O)C1,1.5432,78.8,-0.2543,0.0806,0.3349,1534.4666,0.19976,34.374,-2011.935043525,-2025.6781181341,-2038.126641676,-1866.554385914
OC1=CC(=N)N=C(F)N1,5.8631,65.98,-0.2204,-0.0105,0.2099,1095.6417,0.089815,28.212,-1345.520485525,-1352.3835514581,-1359.4944834461,-1255.371287567
CC(=N)NC(=O)C1CN1,4.071,76.82,-0.2535,-0.0242,0.2294,1499.682,0.148229,32.995,-1714.152530102,-1724.36963164,-1734.445543653,-1592.474769948
CC(C)CC1=NCCO1,1.2016,84.11,-0.2382,0.0283,0.2665,1511.8279,0.194328,35.319,-2072.419381017,-2085.7959903701,-2098.243258894,-1925.4530081631
C1N2CC11COCC21,1.3466,67.95,-0.228,0.0658,0.2938,758.0481,0.145097,24.476,-1579.391834807,-1590.7340599821,-1600.21697599,-1464.461051421
CC12CC(C1)CNC2=O,3.6601,78.71,-0.2368,0.0372,0.274,1023.4709,0.17349,31.761,-1954.1213843371,-1966.9200579011,-1978.181961924,-1817.9619714811
OC1C2CC1CC=CC2,1.4773,82.84,-0.2388,0.0324,0.2712,1087.6912,0.184904,32.239,-2037.632792093,-2051.327548509,-2063.182448537,-1895.028861807
C(c1c(non1)CO)O,2.9363,62.86,-0.2812,-0.0505,0.2308,1109.384,0.112877,29.373,-1431.457215566,-1439.718371551,-1448.015295549,-1328.508089026
COCC1=CC(C)OC1,2.0858,83.18,-0.2262,0.0236,0.2498,1650.0938,0.180739,35.051,-1983.9688499221,-1996.409215847,-2008.264115875,-1843.5028427991
CC1OC(OC1=O)C#N,3.2991,62.1,-0.2979,-0.0235,0.2744,1102.7808,0.100127,28.611,-1476.3241090661,-1483.6942022711,-1491.3975027551,-1380.569373211
N#CC1C2C=CCN12,3.0337,66.1,-0.2432,-0.0127,0.2306,749.4466,0.108973,24.187,-1457.63438101,-1466.110145073,-1473.814700575,-1362.972765833
COC(C=O)C=O,2.2647,52.12,-0.2513,-0.0542,0.197,801.6864,0.09774,25.801,-1256.878564185,-1263.497529117,-1270.609088614,-1172.4698185591
CC1=CCC2(O)CC12,1.2023,73.63,-0.2191,0.0275,0.2466,940.2284,0.15358,30.164,-1763.991804918,-1775.1834279331,-1785.259967455,-1643.5245096251
CC1CC(=N)OC11CC1,3.0861,80.52,-0.2437,0.0311,0.2748,1135.4491,0.171329,33.058,-1936.558034936,-1949.032913856,-1960.294817879,-1800.973420324
CN1C(C#N)C(O)C1=O,3.2099,67.72,-0.2664,-0.009,0.2574,1109.4772,0.111609,31.322,-1527.392674013,-1535.028203525,-1543.325127523,-1425.569298619
c1c(nc[nH]1)CNC=O,6.0516,72.48,-0.234,0.0174,0.2514,1466.0563,0.126759,29.113,-1618.0645869681,-1627.121424365,-1636.011344368,-1510.0364025821
c1c([nH]c(=O)o1)C2CC2,5.3862,72.08,-0.2087,0.0251,0.2338,1258.4212,0.125403,29.288,-1651.337624184,-1660.6875082841,-1669.577428287,-1542.123447788
CCC12C(CC1O)N2C,1.9504,82.74,-0.2272,0.0707,0.2979,1201.4953,0.192612,37.005,-2022.2211710531,-2035.5889952801,-2048.036263804,-1874.2539213441
CC1(C2(O1)CCCC2)C,1.7232,85.63,-0.2478,0.0791,0.327,1288.4732,0.205085,36.549,-2174.089016706,-2188.570041899,-2201.610933937,-2019.581868199
c1(c(nno1)N)C(=N)N,3.918,70.03,-0.2181,-0.0533,0.1648,1074.4156,0.101854,30.392,-1348.696936083,-1356.113464954,-1363.817392947,-1251.671494503
CC1CC1(O)C1CN1C,1.2388,83.52,-0.2166,0.0608,0.2774,1287.4698,0.192197,37.636,-2019.6421090631,-2032.949064917,-2045.396333441,-1871.7658481591
COCC(C)(OC)C#N,2.3832,75.98,-0.2641,0.0172,0.2813,1316.7797,0.167218,38.008,-1867.8784299041,-1878.7399831851,-1890.001259699,-1734.2685861151
Cc1c([nH]c(n1)N)C#N,5.0021,78.61,-0.2138,-0.015,0.1989,1214.5472,0.114284,31.271,-1561.382326507,-1569.3265904471,-1577.623514445,-1458.7143239991
CC12CC3C(C1)C3C2,0.0087,76.6,-0.2601,0.0837,0.3437,798.1118,0.180443,27.626,-1954.661669586,-1968.4103917761,-1979.672923308,-1820.1588804901
NC(=[NH2+])C(CC#C)=N[O-],6.2196,81.65,-0.1812,-0.0435,0.1378,1253.543,0.122217,35.2,-1531.6471850331,-1539.9566592111,-1548.846579214,-1422.9400359091
C1OC2C3NC3COC12,2.8785,70.84,-0.2383,0.0667,0.305,958.9807,0.150451,27.601,-1717.1689658651,-1728.775999838,-1738.851911851,-1593.945651044
C1CC1CC2OCCO2,1.0596,79.41,-0.2501,0.0914,0.3415,1546.2194,0.183213,32.422,-1979.7551269871,-1992.8104517321,-2004.6653517601,-1839.0531764801
COC12CCC3OC1C23,0.9563,73.88,-0.2151,0.0832,0.2984,1052.7632,0.159775,30.305,-1830.2837382051,-1842.3250084061,-1852.993916424,-1700.9240128731
C1C2C3C4CCC13C24,0.2052,75.39,-0.2643,0.1014,0.3658,733.4262,0.15707,24.125,-1765.390522479,-1777.9130920831,-1787.989631605,-1643.81630131
CC1OC1CC(C)(C)C,1.669,89.63,-0.257,0.0761,0.3331,1564.0087,0.225759,41.446,-2287.5589591401,-2302.818723002,-2317.04560705,-2121.062623679
NC12CC1OC2C#N,5.5159,61.75,-0.2367,0.0012,0.2378,843.6807,0.107039,27.216,-1383.963569392,-1391.815589509,-1399.520145011,-1289.720502718
CC1CC2NC(=O)C2C1,3.8455,78.97,-0.2423,0.036,0.2783,1237.6686,0.172812,31.959,-1953.928739074,-1966.5190796501,-1977.780983673,-1818.440760848
CC(=O)C#CC1(C)CN1,2.7158,87.34,-0.2509,-0.0515,0.1994,1728.3013,0.144847,35.162,-1781.9423273721,-1791.590905756,-1801.666817769,-1662.049202814
CNC(CO)C(=O)C#C,2.9802,75.57,-0.2279,-0.0599,0.168,1296.8746,0.144383,36.658,-1720.394362125,-1729.766836549,-1739.842748562,-1600.178070432
OC1C2OCC11OCC21,1.8961,66.72,-0.2354,0.0542,0.2896,907.8522,0.13761,27.925,-1625.2301122391,-1636.163829055,-1645.646745063,-1508.036531399
C(CO)n1c(=O)onn1,3.9412,59.39,-0.2787,-0.0454,0.2333,1082.4105,0.100063,28.465,-1333.830620364,-1341.081486859,-1348.785414852,-1238.262254682
CC1CC2(C)CC12C,0.3167,82.66,-0.2341,0.084,0.3181,1014.2781,0.199299,34.527,-2059.808960153,-2073.7641328041,-2086.212656346,-1913.601873189
c1c2conc2cnn1,3.5566,68.36,-0.2519,-0.0945,0.1573,915.2286,0.080567,22.355,-1314.08542217,-1321.151801019,-1327.669737002,-1229.628358351
N#CC1OC2C3CC1C23,4.7881,71.19,-0.2542,0.016,0.2703,972.4442,0.126441,26.595,-1660.562633993,-1670.588972795,-1679.478892798,-1550.607369468
CC1=C2CCN2C(=O)N1,4.4312,77.44,-0.1814,0.0418,0.2233,1125.1347,0.137408,30.329,-1708.3116763301,-1718.2376136921,-1727.7205297,-1592.637922288
N=C1NN=NC(C=O)=C1,3.5299,73.45,-0.2559,-0.1027,0.1531,1163.1491,0.089913,26.774,-1328.861376593,-1335.811666277,-1342.922598265,-1238.729121378
NC1=NCC(=O)C1C#C,2.8943,73.57,-0.2359,-0.0299,0.2061,1100.1602,0.111893,31.403,-1564.42386263,-1572.508061077,-1580.804985075,-1462.171898589
OCCC12CC3C1N3C2,2.0482,77.85,-0.2332,0.0716,0.3048,1340.0492,0.17143,31.934,-1878.3954807441,-1890.9368756181,-1902.198152132,-1743.109560416
CC12CC1C(CO)C2,1.1143,75.44,-0.2425,0.0798,0.3223,1126.6964,0.176752,32.088,-1869.4208470261,-1881.8907058741,-1893.153237406,-1736.4083918051
O=C1OC2C3N=CN1C23,3.5644,59.81,-0.2585,-0.0392,0.2193,786.9674,0.091891,22.825,-1387.5673535791,-1395.5517780951,-1402.662710083,-1296.415396239
N#CC12CCC1C1CC21,4.258,79.43,-0.2579,0.02,0.2779,1023.6993,0.149373,29.457,-1829.899075188,-1841.3203664971,-1851.39627851,-1707.056030821
O=C1C2C3OC1C1C3N21,2.778,62.34,-0.2387,-0.035,0.2038,771.7977,0.103629,22.947,-1471.7633736541,-1480.766872786,-1488.470800779,-1374.0595948451
CC(=O)NC1CC2OC12,2.0741,74.05,-0.2427,0.0316,0.2743,1381.1226,0.146627,31.915,-1747.113067836,-1757.504616876,-1767.580528889,-1626.494542874
OCC12CC3C1N3C2,3.1567,67.26,-0.2316,0.0684,0.3,847.2467,0.143063,27.028,-1601.9087402541,-1612.656086897,-1622.139630414,-1487.659431642
N=COCC1OC1C=O,1.1134,69.61,-0.2728,-0.056,0.2168,1583.5407,0.121543,31.294,-1555.092176291,-1563.543467503,-1572.433387506,-1447.480030372
O=C1ON=NC=C1C#N,3.3036,63.97,-0.3088,-0.1515,0.1572,1003.7852,0.05319,24.894,-1138.162646511,-1142.609802794,-1147.9417467671,-1067.987687532
CC(C)OCC1CO1,1.4031,72.42,-0.2461,0.087,0.3331,1256.8213,0.174647,33.262,-1819.386416911,-1831.335443289,-1842.597974821,-1687.448257098
CCC1OCC1OC=N,3.0033,78.32,-0.2548,0.0165,0.2713,1481.3576,0.169464,34.131,-1861.762099681,-1873.387958924,-1884.649862947,-1728.241989679
O=C(C#C)C1CCO1,4.0198,64.68,-0.252,-0.062,0.19,974.6237,0.10525,27.227,-1428.6930384211,-1436.1773382641,-1443.881266257,-1336.1059679981
CCC1(C)CCC2OC12,1.7309,84.02,-0.2536,0.0813,0.3349,1208.7014,0.205944,35.836,-2168.2117674121,-2182.9186958451,-2195.959587883,-2013.1404883141
N#CCC12CC3C(O1)C23,5.112,71.52,-0.2466,0.0238,0.2704,1080.9494,0.124502,28.099,-1641.232846757,-1650.8814251411,-1659.771345144,-1531.95654697
Cc1c[nH]cc1OC=O,5.354,73.39,-0.2197,0.0073,0.227,1280.8409,0.123944,30.981,-1660.9322367941,-1669.6847323261,-1678.574652329,-1552.690071839
OCC1=COC(=N)N=C1,5.8473,73.62,-0.2258,-0.0639,0.162,1269.2144,0.113216,29.137,-1522.3569142881,-1530.578537206,-1538.8754612041,-1420.188408944
CC1CN2CC2C(=O)N1,3.5091,76.32,-0.2311,0.0178,0.2489,1141.4683,0.161145,31.52,-1823.7130914661,-1835.4657075271,-1846.133988036,-1694.4587876461
N=C1CC(CNC=O)O1,1.2919,72.7,-0.2608,0.0178,0.2786,1590.6167,0.136166,31.055,-1655.015454433,-1664.6251272591,-1674.108043267,-1540.335047138
CCC1C(O)CC11CN1,1.3589,82.06,-0.2419,0.0617,0.3035,1279.8968,0.193504,36.438,-2027.0975434921,-2040.5965171001,-2053.044413133,-1879.309133848
CC1C(C)N1CCO,3.214,75.81,-0.2275,0.0763,0.3038,1180.1036,0.187485,34.529,-1881.934003995,-1894.6322761191,-1906.487803656,-1743.0976377451
COC1CC(O)C1,2.4305,60.71,-0.2487,0.0775,0.3261,774.6266,0.147939,27.341,-1544.8317766321,-1555.339414837,-1564.823585863,-1433.160274992
C1CC2=CCCOC12,1.1692,74.4,-0.2332,0.017,0.2502,869.0336,0.156183,26.748,-1755.2543696021,-1767.0596964191,-1777.136235941,-1634.338405374
CCC(O)C(C)C=O,3.0391,72.07,-0.2444,-0.0152,0.2292,1250.2458,0.173746,35.499,-1846.6046197861,-1858.047246401,-1869.309777933,-1714.976449419
CCCc1c(n[nH]n1)C,0.6308,81.23,-0.2452,0.006,0.2512,1464.564,0.171808,33.92,-1895.683981203,-1907.4598150971,-1918.72171912,-1761.3895250951
N#CC1CC2CCC2O1,3.9501,73.89,-0.271,0.0186,0.2897,998.1464,0.14971,29.176,-1806.49800956,-1817.7272831151,-1827.803195128,-1683.971229729
C1CN=COCCC=C1,2.0554,81.95,-0.2403,0.011,0.2513,1109.1336,0.173199,31.588,-1924.843696924,-1937.5614218271,-1948.82332585,-1788.9158348891
O=C(C#CC#C)C1CO1,2.7521,83.56,-0.2661,-0.0874,0.1786,1467.303,0.086267,30.268,-1439.7535120551,-1445.8679597511,-1452.978891739,-1351.9417851221
C(C(=O)N)(C(=O)N)O,5.8214,54.98,-0.2545,-0.0069,0.2476,908.099,0.10675,30.242,-1350.4338809951,-1357.680982436,-1365.385537938,-1256.606225279
CC1CC2OC3C2C13O,0.7122,73.0,-0.217,0.0644,0.2813,963.1934,0.15954,31.419,-1837.8929123391,-1849.9122197251,-1860.5811277431,-1708.282810916
CC1(C)CC1C1COC1,2.0438,86.22,-0.2409,0.0781,0.319,1483.0707,0.204676,36.492,-2145.3942851541,-2159.6500346161,-2172.690926654,-1991.6037519251
CC12COCC3OC1C23,2.5757,74.39,-0.2258,0.0792,0.305,975.637,0.160437,29.836,-1834.462320636,-1846.713178843,-1857.381459352,-1704.627570991
CC1CC11CN2C(C)C12,1.7991,86.3,-0.2172,0.077,0.2942,1191.2261,0.193823,35.011,-2066.8044304851,-2080.7144224881,-2093.161691012,-1918.3345460671
CCOCC(OC)C#N,3.5033,77.53,-0.2688,0.0167,0.2854,1761.4805,0.16782,36.79,-1869.730836472,-1880.63819791,-1891.900101933,-1736.708968616
CC1OC1(C)CC1CC1,1.6134,86.65,-0.2517,0.0889,0.3406,1578.1175,0.203527,37.926,-2151.188075751,-2165.2072543201,-2178.248146358,-1997.503591543
CC(C#C)C1(C)CCC1,0.5765,90.86,-0.2561,0.0538,0.3099,1293.2439,0.203637,39.008,-2193.588858881,-2207.6513355711,-2220.692227609,-2039.5416744711
CCC1C2C(C)C1C2O,1.6911,86.59,-0.2475,0.0763,0.3238,1352.2736,0.204933,37.106,-2126.6273734911,-2140.8963006421,-2153.936565171,-1972.8820209101
CCC(C)C(=O)CC#N,2.1458,79.81,-0.2637,-0.0365,0.2272,1455.8298,0.168083,37.052,-1952.2438774091,-1963.3024685161,-1974.564372539,-1819.427204996
CCN1CC2(CC12)C#N,4.5639,82.92,-0.2306,0.017,0.2476,1389.2875,0.159274,32.678,-1847.6764051581,-1859.0725961071,-1869.741504125,-1719.146246724
COC1(CO)CC1CO,1.723,74.65,-0.251,0.062,0.313,1295.817,0.180558,37.682,-1910.7347845681,-1922.866416065,-1934.721316093,-1769.9374526931
Cc1cc(n[nH]1)N,2.1592,60.19,-0.196,0.036,0.232,759.1301,0.115322,25.405,-1346.1109714941,-1354.118613843,-1361.823796854,-1254.3478203881
C1C2OC2C2=NNC=C12,3.192,70.32,-0.2371,0.0134,0.2505,954.9068,0.116496,25.18,-1563.971428641,-1573.407908983,-1581.704205472,-1459.9486342021
CC1=CCCN=COC1,1.9142,82.85,-0.2344,0.0129,0.2473,1166.704,0.1718,32.793,-1927.075746437,-1939.483481894,-1950.745385917,-1791.52564482
CCc1c(cc(o1)N)N,0.7391,81.66,-0.163,0.05,0.213,1321.9763,0.159466,35.887,-1833.445756056,-1844.2313807481,-1854.9002887661,-1705.3128108191
C#CC(=O)NC1CC1,3.5785,69.83,-0.2538,-0.0256,0.2283,1140.7403,0.117495,29.545,-1509.513687585,-1517.659381914,-1525.956305912,-1410.171482777
N=C1CC2(CC2O1)C#C,2.4453,77.15,-0.2476,0.0177,0.2653,1135.1918,0.124008,30.369,-1657.923958648,-1667.2562724961,-1676.146192499,-1548.7179398691
C1OC1C12CC1COC2,0.9629,75.06,-0.2524,0.0886,0.341,1163.5903,0.160341,29.961,-1840.367807835,-1852.385860203,-1863.054768221,-1711.2609686301
OC1(CCC2NC12)C=O,3.2259,71.61,-0.2412,-0.0379,0.2033,1068.5089,0.148143,31.156,-1745.6076737451,-1756.6085340241,-1766.683818528,-1622.7752970311
N=C1NN=NNC1=O,2.8232,57.99,-0.2573,-0.0559,0.2013,766.5885,0.073994,23.108,-1061.452181297,-1067.261659619,-1073.187227106,-985.891312571
OC12CC1(C=O)N1CC21,2.4403,71.14,-0.2334,-0.0307,0.2026,977.4868,0.122883,30.153,-1585.6688073341,-1594.9038572871,-1603.793149781,-1476.2218250991
FC1=NON=C(F)C1=N,1.7096,55.76,-0.2827,-0.1006,0.182,967.8614,0.051943,24.697,-1011.053795962,-1015.7281105031,-1021.0600544761,-940.501704074
CC12NC1CC=C2,1.5904,65.25,-0.2264,0.0198,0.2462,664.0798,0.138177,24.617,-1544.020407495,-1554.345440581,-1563.236615602,-1438.179091974
CC1C2CC2(C)C1C#C,0.8243,88.55,-0.2482,0.0495,0.2977,1182.2929,0.180678,36.504,-2057.832306803,-2070.5632093951,-2082.418109423,-1916.576893358
CC1N(C=O)C(C)C1=O,2.1848,74.88,-0.2556,-0.0424,0.2132,1216.2835,0.145141,33.636,-1772.1563245171,-1782.141875234,-1792.217787247,-1650.926605789
O=C1CC23CC12COC3,2.5627,72.12,-0.2434,-0.0141,0.2293,958.2671,0.137433,28.037,-1724.4712880981,-1735.15023626,-1744.633152268,-1608.066486071
CC12OC1C(=O)CC2=O,1.6584,66.27,-0.2582,-0.0462,0.212,1031.7308,0.1106,29.639,-1578.3633475561,-1586.6797243331,-1594.9766483311,-1475.842182154
CN1C2C3OCC3C12C,1.6677,78.83,-0.2162,0.0576,0.2738,1029.7223,0.170421,32.527,-1871.122023925,-1883.68789165,-1894.949168164,-1735.141451134
C#CCCC(=O)C#C,2.5886,71.0,-0.262,-0.0629,0.1991,1330.3629,0.103155,30.737,-1478.534195764,-1485.443697363,-1493.147625356,-1386.587184521
OC1=NC(=N)C=CC=C1,2.9557,81.24,-0.2291,-0.0792,0.1499,1091.4991,0.115378,27.977,-1587.858813744,-1596.618211875,-1604.915135873,-1485.0540142741
CC1CC2C(C1)C2C=O,3.5442,83.73,-0.2394,-0.0167,0.2227,1304.9875,0.183216,33.209,-2048.4767751221,-2061.6588566851,-2073.513756713,-1906.9465127351
CC12CC1C=CCC2,0.3614,79.87,-0.2193,0.0248,0.2441,908.334,0.179026,29.946,-1947.796093617,-1960.9580948921,-1972.220626424,-1813.951561462
C1C2OC1C1=C2ON=N1,3.5397,72.47,-0.2362,-0.069,0.1672,985.2559,0.089704,25.606,-1357.8635875551,-1365.1226116671,-1372.233543655,-1267.7532951551
CN1CC(C1)(C#C)C#N,4.5566,80.43,-0.2373,0.0087,0.246,1228.8183,0.134316,33.28,-1706.011855845,-1715.4357860071,-1724.918702015,-1590.956825677
CC1OC2C1C2(C)C#C,1.3325,83.34,-0.2285,0.0418,0.2703,1254.4898,0.156595,34.952,-1869.0989349091,-1880.266712582,-1890.934993091,-1740.728163761
CC(=O)NCC1(C)CN1,2.4463,80.75,-0.2427,0.0314,0.2741,1552.9809,0.181138,37.177,-1948.8270909041,-1960.884676339,-1972.738948858,-1809.333095222
CCC(C)(C=O)C1CC1,2.5424,85.87,-0.2412,-0.0173,0.2239,1323.6366,0.20336,38.758,-2164.4944040961,-2178.3654905411,-2191.40575507,-2010.769759312
CCC12CC(=O)C1N2C,2.7631,80.78,-0.2273,-0.0175,0.2098,1238.2056,0.169046,34.628,-1911.9992152031,-1923.929416311,-1935.191320334,-1777.215929584
CC#CC1CC1C,0.1951,74.15,-0.2247,0.0573,0.282,1027.7749,0.146878,29.255,-1646.984594251,-1656.803227574,-1666.2873986,-1537.681311577
C1CC23COC(CO2)C13,1.4475,73.79,-0.2376,0.0671,0.3046,902.2066,0.162394,27.871,-1830.0390096951,-1842.845213367,-1853.5134938761,-1699.630716824
CC(N)(C#N)C1CCO1,2.9742,74.83,-0.2597,0.0297,0.2894,1120.2029,0.158769,34.757,-1808.354181182,-1819.249619949,-1829.918527967,-1680.080673929
CCn1ccc(c1)N,1.7676,76.01,-0.1712,0.0529,0.2241,1105.8239,0.155037,31.074,-1734.759925662,-1745.493467107,-1755.570006629,-1615.129099866
CC1=C2CC3C2C2C1N32,0.4737,81.85,-0.2025,-0.0263,0.1762,872.3271,0.148667,28.081,-1781.519386306,-1793.2958477091,-1803.371132213,-1658.1555094691
CC1CC1C(C)(O)CO,2.2379,82.07,-0.2478,0.0602,0.308,1315.1092,0.203459,40.305,-2104.4712857191,-2118.2658160661,-2131.306708104,-1950.1084642821
OC12C(C#C)C1N1CC21,2.1793,75.5,-0.2257,0.0299,0.2556,1029.4682,0.122362,31.457,-1587.248874996,-1596.4983576561,-1605.388277659,-1477.8226005581
C1OC11CC=C2CCC12,1.9869,81.55,-0.2301,0.0163,0.2465,1084.4076,0.160259,29.9,-1888.5655191071,-1900.7837468461,-1911.452654864,-1759.3049401971
COC1CC1(C)C#CC,1.0791,90.18,-0.2166,0.0593,0.2759,1625.4248,0.179002,38.465,-2011.5202600761,-2023.271621119,-2035.125893638,-1872.6525183761
CC(CCC#C)C1CO1,2.1886,85.33,-0.2581,0.0566,0.3146,1771.7247,0.179604,37.281,-2005.8237333741,-2017.9955254471,-2029.849797966,-1865.9425646391
CC12CC1(O)C(C2)C=O,1.7103,76.42,-0.2372,-0.0237,0.2135,1160.2048,0.156721,34.351,-1850.2793124901,-1861.366769011,-1872.0350495201,-1722.071066173
CC(=O)NCC#C,3.261,60.97,-0.2478,0.0243,0.272,969.3488,0.111145,28.05,-1375.241194292,-1382.455665265,-1390.160220767,-1285.524977544
NC(=O)C1CCOC1=O,1.8977,64.98,-0.2574,-0.0051,0.2523,1118.9701,0.126001,29.559,-1629.1093728771,-1638.3155574161,-1647.20484991,-1519.954809836
c1c(c(c(cn1)O)O)N,3.8821,71.04,-0.2215,-0.0027,0.2188,1064.7948,0.114566,30.102,-1550.0626916561,-1558.392873631,-1566.689797629,-1447.202043885
O=C(C#N)C1(CO1)C#C,3.8824,67.21,-0.2909,-0.1018,0.1891,1085.549,0.074059,29.802,-1341.1235299621,-1346.454218917,-1352.9721549,-1259.241763079
O=C1NCC(CO1)C#N,2.1511,66.55,-0.2736,0.0095,0.2831,1235.6944,0.114827,28.551,-1550.365778503,-1558.706000622,-1567.00292462,-1447.772449566
CC1C2CC(=O)C1C=C2,2.8833,78.82,-0.2221,-0.0174,0.2048,974.8001,0.161109,30.252,-1932.958643312,-1945.2013439021,-1955.87025192,-1803.4658860721
OC1CC1C(=O)NC=N,5.5414,74.86,-0.2406,-0.0236,0.217,1375.4601,0.135822,32.302,-1645.2049787271,-1654.77260845,-1664.255524458,-1529.9736185301
Cc1ccc(nc1)N,1.8469,76.65,-0.2048,-0.0097,0.1951,989.2595,0.132847,28.005,-1637.394374204,-1646.994006886,-1655.884554398,-1530.0922177311
CC(N)(CC1CN1)C#N,1.6013,79.89,-0.2449,0.0287,0.2737,1348.9181,0.171129,36.184,-1866.621529377,-1878.2856666691,-1889.547570692,-1731.72403712
CCC1CC=CCC1C,0.2464,93.51,-0.2344,0.0336,0.268,1373.1772,0.230017,37.678,-2359.274452714,-2375.4008065051,-2389.627063044,-2191.628520765
OC12CC1(C#N)N1CC21,4.7486,71.18,-0.2486,0.0052,0.2538,968.5686,0.112355,29.306,-1526.0316069921,-1534.493565857,-1542.790489855,-1423.167821676
OC1C=CC2(CC12)C=O,2.3147,74.89,-0.2475,-0.0229,0.2246,1155.701,0.135725,30.72,-1737.8786453921,-1747.950792351,-1757.433708359,-1622.169750846
Cn1ccnn1,4.458,47.81,-0.2576,0.0014,0.2591,465.914,0.086738,17.769,-1052.099787161,-1058.610820545,-1064.53764305,-981.046315582
Cc1c[nH]c(=O)n1C,3.7868,67.28,-0.1845,0.0461,0.2306,904.5677,0.131122,29.338,-1582.367482485,-1591.493345872,-1600.383893384,-1475.232243406
C#CC1CC=CC1,0.6745,67.72,-0.2431,0.0221,0.2652,779.235,0.12557,24.991,-1526.069885041,-1535.279834634,-1543.57801365,-1427.7618150651
OCC1CCC(O1)C#C,2.6618,76.78,-0.2516,0.0329,0.2846,1313.065,0.158891,33.646,-1841.0618327891,-1852.2835762361,-1862.952484254,-1713.2457795971
OCCC[NH2+]CC([O-])=O,5.0565,72.58,-0.2486,0.0207,0.2693,2089.3583,0.170129,35.827,-1837.1329989401,-1848.4099631791,-1859.671239693,-1703.71203536
C1C2OC3CC2C13,1.5759,59.7,-0.2395,0.0974,0.3369,531.8689,0.128072,20.04,-1458.861788614,-1469.251455127,-1477.549634143,-1358.846894158
COCC(C)C(C)OC,1.9448,87.3,-0.2492,0.083,0.3322,1836.3779,0.22513,41.988,-2227.8433201731,-2242.5151081021,-2256.74199215,-2062.0667375351
OCC(C=O)N1CCC1,3.8932,76.18,-0.2417,-0.0291,0.2126,1320.0554,0.169727,33.925,-1856.940948034,-1868.737489725,-1879.999393748,-1722.7368532221
CC1OC2C(OC12)C=O,2.1796,69.56,-0.2467,-0.0357,0.211,1181.7954,0.134073,29.913,-1661.2290485511,-1671.1825963091,-1680.6655123171,-1545.7742951501
CC12CCC1C2(O)CO,1.0235,78.66,-0.2441,0.0596,0.3036,1195.5939,0.18106,36.65,-1966.1406917231,-1978.6952642861,-1990.5501643141,-1824.7447162621
C1CN(C=C1C=O)C=O,3.1188,82.36,-0.2343,-0.0638,0.1705,1381.3078,0.124721,29.215,-1659.598780169,-1668.550196054,-1677.440116057,-1551.419993623
O=C1CCC2CCCN12,4.0053,79.39,-0.233,0.0359,0.2689,1117.4523,0.174993,29.763,-1969.0774338431,-1982.044279819,-1993.306183842,-1833.1633770061
O=C1CC2OC1C1OC21,2.1313,62.94,-0.2435,-0.03,0.2135,879.9315,0.114108,25.248,-1554.8468202721,-1564.285183141,-1572.582107139,-1451.0103960061
O=C1NCC=C1C1CO1,4.6903,73.15,-0.2486,-0.0321,0.2165,1129.6907,0.125281,28.903,-1639.263723515,-1648.579722129,-1657.469642132,-1530.090962713
CC1OC11CCC1,1.778,64.5,-0.2541,0.0794,0.3335,777.8389,0.147746,26.578,-1599.248102094,-1609.906969968,-1619.391140994,-1487.653784061
CC12COC1C=CC2,1.9717,71.48,-0.2392,0.0126,0.2517,819.5561,0.154933,27.611,-1760.6377693131,-1772.22346798,-1782.300007502,-1639.9483358341
Cc1c(cc[nH]c1=O)N,4.7604,80.45,-0.1957,-0.0134,0.1823,1111.9022,0.138016,32.183,-1743.6103125981,-1753.51742469,-1763.000340698,-1627.475339441
c1c(ocn1)OC=O,1.7897,54.0,-0.2596,-0.0284,0.2312,972.1573,0.07241,22.089,-1197.5199778391,-1203.237212338,-1209.162779825,-1123.269347905
CC1(O)C2CC1(CO)O2,1.5871,71.33,-0.2521,0.063,0.3151,1116.2035,0.157426,34.278,-1767.5667236911,-1778.8951436681,-1789.564051686,-1638.6788851271
CC1=CCN(C=O)C1=N,4.8998,78.62,-0.2464,-0.0356,0.2108,1182.8212,0.136772,30.782,-1726.5295176181,-1736.3475234321,-1745.83043944,-1610.860783648
CC1CCOCCC1C,1.2599,88.38,-0.2428,0.0791,0.3219,1318.3874,0.230704,37.239,-2295.394036514,-2311.7218206941,-2325.948704742,-2127.0936126781
CC1C(O)C(=O)N1C=N,4.0477,73.35,-0.2497,-0.0297,0.22,1187.1071,0.134613,33.031,-1648.3883318841,-1657.573808626,-1667.056724634,-1533.40609276
Cn1c(c(nn1)C#C)O,4.4689,74.9,-0.2258,-0.0004,0.2254,1142.5763,0.1,30.526,-1432.190773587,-1439.27346767,-1446.977395663,-1336.514476357
CC1CC11C2CN2C1=O,4.2196,77.03,-0.2402,-0.0095,0.2307,1097.8228,0.147225,31.183,-1782.057789028,-1792.9005170391,-1802.976429052,-1659.7493823291
OC1C2CC1NC(=O)N2,3.6738,67.64,-0.2333,0.045,0.2783,1043.3463,0.13847,30.277,-1652.2224118741,-1662.592625608,-1672.075541616,-1535.279834634
CCN(C)c1c[nH]nn1,3.9735,78.82,-0.1895,0.0074,0.1969,1255.3866,0.160051,33.092,-1760.807824252,-1771.936068858,-1782.604976876,-1632.2299751341
OC1CC=C(CC=O)C1,3.0208,78.86,-0.2438,-0.0333,0.2104,1379.2461,0.158057,33.108,-1875.2372279471,-1886.4037506021,-1897.07265862,-1747.9351046261
CCn1ccc(n1)NC,1.2663,85.0,-0.1852,0.0357,0.2208,1496.4188,0.172194,34.143,-1892.2709597521,-1904.1233497441,-1915.385253767,-1757.668396725
CC12OC(=O)C1C2C=O,4.2335,67.43,-0.2595,-0.0444,0.2152,1122.5184,0.110298,29.827,-1566.3678855121,-1574.538680201,-1582.835604199,-1464.164867173
c1c(cc(nc1O)F)N,3.3849,68.68,-0.229,0.0034,0.2324,1135.7643,0.102299,29.105,-1485.252934627,-1493.077971857,-1500.781272341,-1388.468456503
CC12CC=CC1CCO2,1.1967,82.42,-0.2389,0.0273,0.2662,1041.5266,0.184526,31.809,-2056.4147639721,-2070.1270906401,-2081.981990668,-1914.0430120161
OCCC12CC1CC2O,1.4078,79.01,-0.2477,0.0722,0.32,1396.0961,0.181707,35.716,-1963.7881604821,-1976.446899539,-1988.301799567,-1822.687114251
OCC1CCC11CN1,2.9656,71.53,-0.2314,0.0622,0.2936,960.3793,0.166109,30.604,-1748.2413290181,-1760.0428907811,-1770.712426308,-1621.496433689
CN1CCC1(C=O)C=O,2.2245,73.66,-0.2192,-0.0496,0.1696,1101.0486,0.144537,33.365,-1740.773344409,-1750.8034482651,-1760.879360278,-1619.3578830171
CC1C2C3OC3C1C2C,2.0266,81.03,-0.2461,0.0905,0.3367,1065.9348,0.183339,32.36,-2006.971447335,-2020.5206216631,-2032.374894182,-1864.8670142131
O=C1OCC2CN12,4.9285,49.68,-0.2778,0.0127,0.2905,575.5021,0.092135,19.713,-1207.268957663,-1214.595125238,-1221.11368873,-1127.411534814
CN1CC1C1(CC1)C#C,1.1227,85.81,-0.2167,0.0456,0.2622,1166.8454,0.169022,35.73,-1924.604615995,-1936.5128542881,-1947.774130802,-1789.910436654
O=CC12CC3C1CN3C2,2.1728,76.88,-0.2361,-0.0275,0.2086,1002.9435,0.149574,27.75,-1768.127089228,-1779.7849514301,-1789.860863443,-1645.0261386621
CC(O)C(C)COC=O,5.2771,76.84,-0.2725,0.0136,0.2861,1674.8731,0.179246,38.279,-1951.7211624121,-1963.5038989051,-1975.3581714241,-1811.9924783641
OCC12OC1C(O)C=C2,1.0076,68.5,-0.2555,-0.0144,0.2412,1170.8337,0.135658,31.334,-1668.7961795821,-1678.751609867,-1688.233898366,-1553.082264964
CCC(C#C)C(=O)NC,2.9873,83.17,-0.2425,0.0312,0.2737,1470.9673,0.168281,38.174,-1931.2932344261,-1942.2407564401,-1953.502032954,-1798.2650914801
[NH3+]C(C1CC1O)C([O-])=O,5.6144,67.85,-0.2273,0.0012,0.2286,1175.7477,0.148129,32.923,-1706.5734764001,-1717.1143725821,-1727.1902845951,-1584.4188094061
O=CC1OC2CC(=O)C12,3.6371,65.46,-0.2547,-0.0461,0.2086,968.7226,0.110398,28.181,-1547.7208280681,-1556.15329401,-1564.450218008,-1445.630761349
Cc1c(nc(o1)C)O,0.8878,65.35,-0.2017,0.0122,0.2139,963.174,0.118049,28.775,-1508.332715647,-1516.555593583,-1524.85314509,-1408.18667181
CCC(=O)C(O)C#C,2.9324,66.76,-0.2604,-0.034,0.2264,1099.6258,0.12667,32.428,-1575.2565504971,-1583.680858822,-1592.571406334,-1470.091689678
O=CC1C2CC3CC1C23,2.6435,78.13,-0.2418,-0.0205,0.2213,980.8878,0.160581,28.765,-1891.90825955,-1904.2425764541,-1914.911484472,-1762.7267467741
CCC(=O)C(CO)C#N,1.6488,72.99,-0.2682,-0.0389,0.2293,1463.3765,0.144627,35.71,-1769.0965906331,-1778.550641227,-1788.62655324,-1649.286297263
CC#CC(OC=N)C#N,4.0725,78.61,-0.2799,-0.0193,0.2606,1631.2219,0.109402,33.104,-1543.5234203671,-1550.449864709,-1558.746788707,-1444.311737431
CC12C3CC1C1(CC1)C23,0.5649,87.25,-0.2289,0.0999,0.3287,1093.5019,0.183155,32.297,-2051.4430101651,-2065.1553368331,-2077.010236861,-1909.086318425
C(CC(=NO)CO)C=O,3.0832,73.14,-0.2552,-0.0302,0.2251,1772.421,0.144502,35.38,-1673.0249627331,-1682.6289879781,-1692.7048999911,-1552.5978280161
CC1(C)C(O)CC11CC1,1.2787,85.59,-0.2484,0.0748,0.3231,1189.8823,0.203786,38.591,-2151.55893357,-2165.7845626,-2178.825454638,-1996.835294458
CC#CC(C)N1CC1,1.6137,80.2,-0.231,0.0497,0.2807,1193.9295,0.163535,33.156,-1793.9723024111,-1804.9022541731,-1815.571162191,-1669.7656809871
Cc1coc(=O)n1C=O,6.5088,65.93,-0.2387,-0.0384,0.2003,1070.6906,0.100448,28.467,-1494.4930046521,-1501.9885996571,-1509.6925276501,-1398.3096801501
CCN(C)C(=O)C(=O)N,0.8757,74.78,-0.2346,-0.03,0.2046,1343.7411,0.158311,36.378,-1804.9104117901,-1815.315138519,-1825.984046537,-1677.623348685
CC1=CC2CC3C2CC13,0.2464,87.33,-0.218,0.0281,0.2461,1010.4763,0.185334,30.381,-2077.6672387841,-2091.8545897651,-2103.709489793,-1934.7652417231
CN=C1CC2NC2CO1,3.1355,78.19,-0.2391,0.0312,0.2703,1236.6543,0.160864,31.213,-1804.54018148,-1816.193651119,-1826.862559137,-1675.786629842
CNC(=O)N1CCC=C1,3.0903,81.96,-0.1989,0.0148,0.2137,1377.1497,0.160338,33.016,-1844.132234326,-1855.152547384,-1865.820827893,-1716.258450306
OC1CC11C2CC1C2O,1.804,75.93,-0.2521,0.0629,0.315,1111.0427,0.158902,32.561,-1808.2481321611,-1820.0346337081,-1830.703541726,-1678.9994759221
CC(C)c1cnon1,3.8416,65.69,-0.2982,-0.0407,0.2575,987.1256,0.130137,27.756,-1521.837336836,-1531.2110662781,-1540.100986281,-1415.000792041
CC1=COC(=N)C=C1C,3.8831,86.01,-0.2039,-0.0371,0.1668,1227.897,0.147886,32.391,-1831.35991614,-1842.026941631,-1852.102853644,-1709.111750305
COc1cnc(cn1)N,1.7319,78.38,-0.2022,-0.0352,0.167,1272.2837,0.125958,30.239,-1610.234529666,-1619.3729432331,-1628.262863236,-1500.620630037
CC1=C(CCC1)C=O,3.7971,78.01,-0.2411,-0.0484,0.1927,1039.5274,0.15374,29.615,-1789.637470239,-1800.5391840961,-1810.615723618,-1669.9445210521
CN1C2C1C1(C)CC2C1,1.0798,86.88,-0.2119,0.0951,0.307,1132.8434,0.195312,33.249,-2072.029697928,-2086.551511206,-2098.999407239,-1922.623570082
CC1C2OC(C#N)C12N,5.4271,72.7,-0.2331,0.0011,0.2342,1055.4286,0.135069,32.816,-1662.2801261261,-1671.844618304,-1681.327534312,-1546.648415187
CC1OC1C(=O)C(C)=O,1.6753,70.83,-0.2442,-0.0929,0.1513,1316.5791,0.131866,33.738,-1692.0660958291,-1701.061437344,-1710.544353352,-1578.145601933
CCC1(CCCN1)C#N,4.5803,81.76,-0.2481,0.0342,0.2823,1201.0622,0.183953,34.732,-2005.4616606811,-2018.2038584351,-2030.058758463,-1864.5425920601
CCC1CC2COC12C,1.5248,85.28,-0.2365,0.0748,0.3113,1268.6126,0.204953,35.957,-2152.3828528871,-2166.8801933141,-2179.921085352,-1997.927160118
CNC(CC(C)=O)C#N,3.6339,77.41,-0.241,-0.0356,0.2054,1501.4833,0.156737,36.251,-1829.897192661,-1840.174535063,-1850.842815572,-1703.013617843
c1c2c(on1)CN=C2N,2.8632,69.27,-0.233,-0.02,0.213,1010.9169,0.104038,26.254,-1451.997467663,-1460.2397983781,-1467.943726371,-1354.66015411
CC(CO)CCCO,2.6318,75.34,-0.2622,0.0769,0.3391,1754.1957,0.197979,37.297,-1958.8622148321,-1971.691008828,-1984.138904861,-1814.559617683
CC1(CN1)C1C2CN1C2,1.4454,82.78,-0.2229,0.078,0.3009,1138.8613,0.184043,32.154,-1920.929295782,-1934.5111005781,-1946.365373097,-1778.474712638
CC1COC1(C#C)C#N,4.5393,75.35,-0.2827,-0.0243,0.2584,1093.9434,0.121803,32.795,-1645.1585430611,-1653.646229795,-1662.536149798,-1537.32174892
NC1=CC(=N)N=CO1,4.9928,65.93,-0.213,-0.0226,0.1903,860.9396,0.097986,25.245,-1322.932671561,-1330.325982599,-1337.437542096,-1234.576266816
CC12COC1(C)C2C#N,3.4533,77.69,-0.2493,0.0234,0.2728,1101.613,0.145998,33.3,-1792.1895493421,-1802.547840405,-1812.623752418,-1670.227527611
CC(C)N(C=NC)C=O,3.5957,85.93,-0.242,-0.0199,0.2221,1519.0731,0.180265,37.744,-1960.450440111,-1972.4063690881,-1984.261269116,-1819.796807797
CC12CC1C(CC2)C#N,4.0327,82.34,-0.2763,0.0372,0.3135,1163.2951,0.172628,32.592,-1995.4478720591,-2007.9936594961,-2019.25493601,-1859.9918967921
O=C1C2C3NC(=O)C1C23,5.2467,65.44,-0.2503,-0.0266,0.2237,893.9008,0.102508,25.884,-1513.4098909661,-1521.774585936,-1529.478513929,-1416.4151973271
CC1NC1C(O)C1CN1,3.0481,79.35,-0.2348,0.0584,0.2933,1438.8623,0.182556,35.791,-1902.6148181081,-1915.165625617,-1927.020525645,-1761.389525095
CC1=CCC2OC2C1=O,3.5131,75.67,-0.2458,-0.054,0.1918,1067.9319,0.136123,29.92,-1750.7789754141,-1760.9333260521,-1770.41624206,-1634.9991723511
C1C=CCNC(=O)C=C1,3.7241,79.29,-0.234,-0.0183,0.2157,1095.3413,0.149843,30.869,-1819.552706796,-1830.549802021,-1840.625086525,-1697.067970068
CC1(C)CCNC1C#N,4.8883,81.37,-0.2365,0.0302,0.2667,1142.3423,0.183192,35.691,-2004.665979269,-2017.4062944961,-2029.261194524,-1863.0848886531
CC1(C)C2C3C4C3N2C14,1.7149,80.46,-0.2186,0.0812,0.2998,955.8643,0.171734,30.669,-1924.0467604941,-1937.2075067511,-1948.469410774,-1787.5729656291
C#CC(=O)c1[nH]ccn1,2.2934,77.76,-0.2453,-0.0772,0.1682,1143.9694,0.090151,27.437,-1451.627864862,-1458.468340471,-1465.579272459,-1362.2417178481
CC12C3N1C1CC2C31O,2.1782,74.67,-0.2112,0.0623,0.2735,949.5729,0.147406,30.331,-1748.5186879961,-1759.8182425591,-1769.894154572,-1625.321101044
C1C2CCC3=C2N1N=C3,3.4445,77.01,-0.2232,-0.0256,0.1976,885.8525,0.139877,25.849,-1701.2867130751,-1712.4319004241,-1721.914816432,-1584.1979262381
c1cc([nH]c1C2CC2)N,1.5463,84.65,-0.1749,0.0505,0.2254,1383.4079,0.161337,32.932,-1878.000150074,-1889.446541743,-1900.114822252,-1749.663264412
CC1C(C#C)C11CCC1,0.8662,90.02,-0.2343,0.0485,0.2828,1236.8282,0.180979,35.957,-2058.2119497481,-2070.9296746511,-2082.784574679,-1917.312333906
CCC12COCC1CO2,2.2095,77.42,-0.2427,0.076,0.3187,1137.0154,0.183474,32.423,-1983.4084843851,-1996.776308612,-2008.630581131,-1841.238162818
N#CC12CC3=CCC1C23,3.9464,81.45,-0.2338,-0.0546,0.1792,1010.8093,0.125506,27.558,-1673.867079811,-1683.7710543581,-1692.660974361,-1564.129560909
N=C1NC(=N)N=NO1,0.4344,59.88,-0.2686,-0.1032,0.1654,801.4266,0.072382,23.888,-1054.719009727,-1060.359688128,-1066.285255615,-979.476915573
Cn1ccccc1=O,3.7931,71.19,-0.2114,-0.0337,0.1777,847.4273,0.121153,25.822,-1571.594407973,-1580.6123398121,-1588.909891319,-1470.741789002
CC(O)C1CCC1C,1.4101,77.81,-0.2543,0.07,0.3243,1112.4107,0.199509,34.998,-2010.968052156,-2024.708616729,-2037.156512762,-1865.107977669
CC1(C=CCN1C=O)C,4.1238,81.5,-0.2348,0.0074,0.2421,1145.5319,0.170318,34.339,-1953.8170424721,-1965.8865505781,-1977.148454601,-1818.6327786021
CC#CC12CN(C1)C2C,2.2257,90.36,-0.2333,0.0442,0.2775,1474.8772,0.170437,34.04,-1916.391778203,-1928.3200967841,-1939.582000807,-1782.995914983
CC1OCC=C1C1CO1,2.2624,79.05,-0.2297,0.0034,0.2331,1205.0748,0.158815,31.733,-1849.4616682631,-1860.9789684491,-1871.647876467,-1721.0984272231
CC(=N)N(C=O)C(=N)N,2.0238,73.5,-0.2473,-0.0305,0.2169,1186.4647,0.136245,33.474,-1613.577897618,-1623.011240415,-1632.494156423,-1497.942421625
CC12OCC1C2O,1.7993,56.63,-0.233,0.0665,0.2995,652.5971,0.124552,25.337,-1407.488881802,-1416.638590531,-1424.936769547,-1308.49431698
CC#CC1(C)C2CC1O2,2.2048,85.3,-0.2321,0.0439,0.276,1365.5508,0.157017,33.892,-1855.3269948861,-1866.4420618031,-1877.110969821,-1728.0769548121
NC1=NCCCOC1=N,2.007,77.81,-0.2248,-0.0217,0.2031,1115.5547,0.150222,31.513,-1712.90504221,-1723.7709880541,-1733.846900067,-1590.065135388
CN1C2CCC3(CC3)C12,1.2489,85.75,-0.2138,0.0859,0.2997,1105.4638,0.195579,33.373,-2082.249309502,-2096.4899987481,-2108.937267272,-1933.565444515
c1c[nH]c2c1CCC=C2,1.4784,88.2,-0.1756,-0.0015,0.1741,1074.6474,0.151813,28.839,-1890.253518317,-1901.8454920741,-1911.920776578,-1767.1600978591
C1CC2C1C1C3CC2C13,0.3156,83.55,-0.2469,0.0832,0.33,944.2264,0.18702,28.369,-2067.7638917461,-2082.4093242971,-2094.264224325,-1924.417618313
CC1CC2(CC2O)CO1,2.4547,78.83,-0.2378,0.0747,0.3125,1178.7283,0.182247,34.601,-1980.5633585791,-1993.5283220281,-2005.3832220561,-1839.1949935141
N#CC#CC1CN=CO1,3.7676,77.47,-0.278,-0.0623,0.2157,1527.8048,0.090393,26.906,-1433.896343049,-1440.5874715161,-1447.698403504,-1345.243754056
CC1N(C)CC1(O)C#C,1.5087,82.88,-0.2135,0.0324,0.2458,1237.7599,0.167217,37.831,-1888.238586918,-1899.627875268,-1910.889779291,-1753.658614215
CCC12CC(O)(C1)CO2,1.1683,78.26,-0.2382,0.0631,0.3012,1209.8102,0.182124,34.568,-1978.5289744011,-1991.7160760361,-2003.570976064,-1836.3172372401
C1c2c(n[nH]c2N)CO1,4.0395,71.96,-0.2091,0.0264,0.2355,1080.17,0.127292,28.945,-1579.462115815,-1588.692145696,-1597.582065699,-1470.39791407
COc1c(ocn1)OC,1.3471,69.18,-0.2024,0.0069,0.2093,1215.6557,0.123252,30.608,-1574.9082830021,-1583.488841068,-1592.378761071,-1466.94033948
CC(C)(COC)O,0.3832,64.38,-0.254,0.0761,0.3301,932.5617,0.168052,33.192,-1684.340205021,-1695.368675696,-1706.038838732,-1560.624923144
OCC12CC3C(C13)C2=O,3.8797,71.54,-0.2442,-0.0014,0.2427,993.0264,0.136527,29.369,-1714.6815201891,-1725.0711867021,-1734.553475201,-1598.6438109271
OCC1C2C3C2C2C3N12,2.9017,72.87,-0.2339,0.066,0.2999,1004.859,0.149867,28.043,-1759.6745429981,-1771.3932735731,-1781.469185586,-1636.3840847141
OCC1CC2OC1C2O,1.8784,70.42,-0.2533,0.0693,0.3227,1225.2073,0.16006,31.853,-1787.1318268021,-1798.883187845,-1809.552095863,-1657.9484314991
c1c(n[nH]n1)C(=O)C=O,4.6838,63.14,-0.254,-0.1051,0.149,1199.3031,0.078321,25.488,-1283.884669018,-1289.849769572,-1296.367705555,-1201.119369463
C#CC1C2C3CC3CN12,1.3197,80.75,-0.2177,0.0268,0.2445,986.7185,0.148804,30.205,-1802.472539325,-1813.8179020451,-1823.893814058,-1679.646437701
COc1cc([nH]c1)O,1.1249,63.87,-0.1745,0.0694,0.244,1058.0946,0.118574,29.474,-1484.8111682911,-1493.0767168391,-1501.373640837,-1384.362665116
O=CC12CC(CC1=O)N2,3.9236,69.65,-0.2387,-0.0368,0.2019,998.4452,0.124649,28.368,-1621.1682464821,-1630.6448874001,-1639.534807403,-1511.9214396181
N=C1CC(O1)C#CC#C,2.3676,88.04,-0.2586,-0.0412,0.2174,1686.5053,0.099439,30.454,-1513.0685260701,-1520.2723293901,-1527.975629874,-1418.110099136
CC1OC11C2CC1C2,1.7358,72.45,-0.2518,0.101,0.3528,904.8825,0.153988,27.868,-1719.4374109,-1731.00867686,-1741.085216382,-1598.750487457
c1cc2n(c1)C(=O)C=C2,2.7836,79.13,-0.2148,-0.0826,0.1322,956.3229,0.104026,25.085,-1597.9453934101,-1606.4186474371,-1614.121947921,-1501.086241715
C1OC2C3NC3CC12,2.7279,66.2,-0.229,0.0678,0.2967,753.55,0.145598,24.5,-1625.953002607,-1637.293972764,-1646.777516281,-1510.974528537
CC1(CCC2NC12)C=O,2.4961,78.23,-0.244,-0.0224,0.2216,1074.04,0.171485,32.713,-1927.671879987,-1940.1222860561,-1951.384190079,-1792.1977069591
CCC1C=CC2C(O)C12,1.4889,83.06,-0.2216,0.0071,0.2287,1193.1883,0.183164,33.957,-2034.200945372,-2047.4514254161,-2059.306325444,-1892.3236705081
c1[nH]c2c(n1)oc(=O)o2,5.6647,56.98,-0.2247,-0.0004,0.2243,953.3301,0.068159,23.178,-1238.1110250131,-1243.9650564741,-1249.889996452,-1160.7818359251
CC1CC2COC1C2C,1.633,83.85,-0.2343,0.0798,0.3141,1089.6203,0.208469,33.579,-2177.083489654,-2192.332585863,-2205.373477901,-2021.2999878411
C1CC1C12NC1C1OC21,3.4706,75.33,-0.2121,0.0565,0.2686,1104.5439,0.14718,29.939,-1722.6113514221,-1733.8933357331,-1743.969247746,-1600.02872329
CC12CC1CC(=C2)C#N,4.8205,85.75,-0.2465,-0.0404,0.2061,1254.3352,0.148628,31.315,-1869.5601540241,-1880.4788106241,-1890.554722637,-1747.2994380091
c1c[nH]cc(c1=O)N,5.7604,69.26,-0.1885,-0.0073,0.1812,837.3109,0.110468,26.371,-1452.227763466,-1460.493312014,-1468.197240007,-1357.310124617
CCCCn1ccnn1,4.6551,81.6,-0.2539,0.0042,0.2581,1751.1743,0.172152,32.362,-1884.54757898,-1896.618342104,-1907.880246127,-1750.175939265
CCCC#CCCC=O,2.8055,90.95,-0.2441,-0.0254,0.2188,2794.3858,0.17926,37.682,-2034.1821201021,-2045.7985667101,-2057.652839229,-1896.4325994401
OCC1OC11CCC=C1,2.4349,78.38,-0.243,0.0068,0.2498,1362.8811,0.159178,32.291,-1855.3784506241,-1866.817312185,-1877.486220203,-1727.395480038
O=C1NC2CC2(O1)C#C,4.7729,68.85,-0.2565,0.0139,0.2704,1059.5105,0.100456,28.973,-1495.135573868,-1502.870877311,-1510.574805304,-1398.775919337
CC1(C)CC=CC1CO,1.5283,86.05,-0.2377,0.0207,0.2584,1274.9981,0.205086,37.855,-2170.729961029,-2185.0446963371,-2198.085588375,-2016.0985657401
OC1COC2CC1C=C2,0.6124,74.28,-0.2409,0.0048,0.2457,959.1995,0.162313,29.776,-1861.841165815,-1874.220035858,-1884.888943876,-1731.862716609
CCCC1C2CC2C1O,1.5311,85.16,-0.2513,0.066,0.3173,1457.0348,0.205522,36.632,-2147.7938795701,-2162.1694832511,-2175.210375289,-1993.5653450591
CN=C1NC(=O)NC=N1,3.0603,74.65,-0.2365,-0.0402,0.1963,1204.8644,0.115033,28.893,-1514.514306806,-1522.840096218,-1531.137020216,-1411.488624168
CC12CC1(O)C1CC21O,2.2593,75.14,-0.225,0.0624,0.2873,1035.1378,0.15752,34.68,-1830.323271272,-1841.677419118,-1852.346327136,-1701.293615674
COCCCC#CC=O,4.3,85.98,-0.2635,-0.0583,0.2053,2749.4695,0.155613,35.755,-1841.794135792,-1851.7558411671,-1862.424749185,-1716.7799102851
CN1C(=N)CCOC1=O,1.8904,71.18,-0.2593,-0.0064,0.2529,1076.6307,0.138043,30.025,-1676.694007856,-1686.7366618921,-1696.2195779,-1560.58350755
OC1CC11OC(=O)C=C1,4.1735,70.81,-0.2549,-0.053,0.2019,1084.3402,0.112061,29.08,-1576.1676935651,-1584.738211487,-1593.034507976,-1473.291358069
COC1COC1=NC,1.2102,68.05,-0.2444,0.0191,0.2635,1061.2581,0.140791,29.833,-1585.129149594,-1594.741332456,-1604.224875973,-1472.4291607031
CCNCC(=O)OC,1.5141,69.15,-0.2242,0.0151,0.2393,1409.6375,0.163927,33.261,-1741.1561248991,-1751.87335111,-1762.542886637,-1616.242300832
CC1CN=COCC=C1,2.1883,81.63,-0.2373,-0.0032,0.2341,1178.1579,0.172863,32.402,-1924.313451819,-1936.78142814,-1948.043332163,-1788.844298863
C1C(CO1)(C=O)NC=O,3.2497,65.68,-0.2545,-0.0396,0.2149,1076.7813,0.122742,30.621,-1574.0580083071,-1582.775990844,-1591.6659108471,-1465.561074698
c1(nnc2n1nno2)O,2.7214,54.37,-0.2619,-0.0883,0.1736,876.5357,0.054972,22.775,-1002.111792712,-1007.17704536,-1012.508989333,-930.391279066
CC(C)C(CC#N)C#C,3.4556,84.96,-0.2787,0.0198,0.2985,1368.4969,0.168264,37.947,-1972.710083444,-1983.9161391661,-1995.178043189,-1839.0839244211
c1(c(n[nH]n1)O)N,1.1279,48.34,-0.2026,0.011,0.2137,615.7505,0.080429,23.156,-1039.999531114,-1045.69982287,-1051.626017866,-966.763583233
CCC1(O)CCC2NC12,0.1616,81.01,-0.234,0.0698,0.3038,1186.2177,0.194849,35.572,-2047.544296748,-2061.4216582831,-2073.869554316,-1898.820271185
CC1OC2C1C2(C)C,1.5599,75.46,-0.2278,0.0877,0.3155,1015.7779,0.175372,32.601,-1869.486107962,-1881.935886522,-1893.198418054,-1736.164918313
CC1OC2C(CO)C12C,2.0328,78.96,-0.2326,0.0712,0.3038,1257.2793,0.180785,36.245,-1959.6302858481,-1972.1923885191,-1984.047288547,-1818.276980999
CC1(C)C2CC3CC1N23,1.6998,84.16,-0.2177,0.08,0.2978,1024.4447,0.195611,32.839,-2074.2341370451,-2088.7841882281,-2101.232084261,-1924.7665133171
CC(CO)(C#C)C1CN1,2.0412,80.31,-0.2505,0.0468,0.2974,1201.0497,0.168901,37.53,-1879.62163333,-1891.0987729401,-1902.360676963,-1745.15900481
C1COCC(=O)NC=N1,0.958,71.47,-0.2496,-0.0233,0.2263,1058.6638,0.138296,29.305,-1652.4709054381,-1662.745110295,-1672.2280263031,-1536.052298213
CCC1OC(C)OC1C,0.9904,82.35,-0.2487,0.0906,0.3393,1337.2202,0.204495,37.264,-2127.5065136001,-2141.645546388,-2154.686438426,-1973.279234107
C1OC2CC1C1OC21,1.1993,61.73,-0.246,0.0862,0.3322,691.9173,0.13383,23.044,-1573.0496013441,-1583.8527962881,-1592.7433438,-1464.370062616
COC12CC1(CO)OC2,2.5435,72.55,-0.2371,0.0577,0.2948,1289.372,0.156993,34.156,-1768.1321093001,-1779.0733562241,-1789.7422642421,-1640.3135460721
N=C1OC(C=C1)C1CO1,2.4544,74.18,-0.2505,-0.039,0.2115,1258.3629,0.124928,28.337,-1619.3930235211,-1628.838916498,-1637.728836501,-1510.2572857501
Cc1cc(=O)[nH]cc1N,5.241,81.06,-0.1885,-0.0281,0.1604,1197.4375,0.137884,32.043,-1735.6710687301,-1745.5838284031,-1755.0667444111,-1619.5467632261
CC#CC1(CC=O)CO1,2.8604,78.44,-0.2472,-0.0258,0.2215,1456.2685,0.131619,34.074,-1711.679517133,-1720.4295026291,-1729.912418637,-1599.1445631091
Cc1c(=O)cc(on1)F,0.6275,64.15,-0.2594,-0.0686,0.1908,1102.2578,0.08725,27.832,-1371.1441880311,-1377.931325375,-1385.042257363,-1281.5691608081
C#CC12C3CC1N=CN23,1.8393,76.2,-0.2506,-0.0217,0.2289,939.4621,0.113637,27.171,-1565.2822949421,-1574.3987456941,-1582.695669692,-1461.8135909501
CC1=CN2CC2C1=NO,1.0862,80.82,-0.2076,-0.0296,0.178,1115.3395,0.136184,31.112,-1655.31854128,-1665.3624503341,-1674.845366342,-1539.1001094261
C1C(=O)C=C(C1=NO)N,5.5614,77.99,-0.223,-0.0541,0.1688,1197.1426,0.112371,31.651,-1518.6596312601,-1526.644055776,-1534.940352265,-1416.186156542
OCC(O)C1(O)CCC1,3.6994,74.01,-0.2468,0.0555,0.3023,1292.6597,0.181581,36.888,-1925.0802678171,-1937.715161532,-1949.57006156,-1783.372420383
c1c2n(c(=O)o1)C=CC2,5.0489,70.35,-0.2063,-0.0133,0.193,976.8723,0.103299,25.402,-1535.7121883351,-1544.073118251,-1551.777046244,-1438.756400254
CC12COC1CC2C#C,1.7685,81.0,-0.2425,0.0407,0.2832,1097.3283,0.157823,33.274,-1872.717779312,-1884.159778418,-1894.828686436,-1744.37461856
CCC#CCC(C)C,0.1392,88.43,-0.2392,0.0578,0.297,1822.6473,0.197989,37.129,-2061.5440225381,-2074.4744729921,-2086.922996534,-1917.9599231941
O=CC12OCC3OC1C23,2.8629,65.93,-0.2304,-0.0332,0.1971,946.2191,0.112209,26.485,-1531.8925410521,-1540.907335346,-1549.204259344,-1428.567536621
C1CC(=O)N(C1)C2CC2,3.5826,80.11,-0.2214,0.0315,0.2529,1206.8801,0.172982,31.626,-1946.4695395911,-1958.988344141,-1970.250248164,-1811.3856771611
C1CC11CC2NC2CO1,2.5543,78.4,-0.2401,0.0699,0.31,1081.6072,0.173159,30.824,-1903.039641701,-1916.085553811,-1927.347457834,-1766.7428043741
CC1=CCCCC12CC2,0.1639,92.61,-0.2146,0.0341,0.2487,1204.4242,0.207636,34.844,-2226.03797678,-2241.0938002171,-2254.134692255,-2070.800407797
C1C2NC2C2=C1NN=N2,4.9898,70.32,-0.2355,0.0009,0.2364,952.1422,0.117198,24.825,-1496.2211644381,-1505.702197919,-1513.999121917,-1391.828767198
C#CC1C2CCOCC12,1.7866,80.77,-0.2348,0.0475,0.2823,1036.8309,0.160543,31.538,-1886.0410504001,-1897.9072455901,-1908.576153608,-1757.1117962421
CC12CC1CC(=O)CO2,2.492,74.97,-0.2288,-0.0211,0.2077,1123.901,0.15869,32.267,-1867.8941176291,-1879.5839827901,-1890.252890808,-1738.9391356021
FC1=NOC(=N)NC1=O,1.201,57.53,-0.2781,-0.0872,0.191,1024.108,0.065323,25.804,-1143.929454221,-1149.27645841,-1155.201398388,-1066.9234322681
CC1C2CC1C2(C)C,0.1177,82.95,-0.2799,0.0942,0.374,1014.9573,0.20012,33.491,-2033.729686113,-2047.9245672021,-2060.373090744,-1887.46549583
CC12OCC1C2CC=O,3.1492,77.24,-0.2358,-0.0179,0.2179,1364.3789,0.157117,32.873,-1842.6356253611,-1853.872429024,-1864.541337042,-1714.7505461791
OC12CC(C1)NCC2=O,2.5189,71.09,-0.227,-0.0241,0.2029,977.544,0.149315,30.399,-1753.206807735,-1764.4354537811,-1774.511365794,-1630.2100236631
COCc1c[nH]nn1,3.522,63.39,-0.2486,0.0028,0.2515,1134.3074,0.119716,26.276,-1417.7668517131,-1426.282148843,-1434.57970035,-1317.776430108
OCC12OCOC1C2O,1.0525,63.36,-0.2327,0.0581,0.2908,1066.0194,0.135103,31.508,-1605.0387551461,-1614.8078152581,-1624.290731266,-1489.302250204
CN1C2CC3(C)OC2C13,0.9239,78.46,-0.2118,0.0786,0.2904,1040.958,0.171329,31.423,-1890.14495926,-1903.087959894,-1914.349863917,-1753.712579989
OC1CC2CC3(CO3)C12,3.0093,74.65,-0.2477,0.0582,0.3059,1024.0531,0.159855,30.833,-1829.687604655,-1841.7997833731,-1852.468691391,-1700.199867487
CCC12NC1C1CC21,1.8051,74.54,-0.2013,0.082,0.2833,937.3907,0.165744,29.631,-1776.060685515,-1788.261343002,-1798.930878529,-1649.008310776
CNc1[nH]ccc(=O)n1,7.9442,75.55,-0.2193,-0.0111,0.2082,1191.3762,0.126261,30.679,-1617.281455736,-1626.234126639,-1635.124046642,-1507.992605769
O=CC(=O)C1C2CCN12,1.8501,72.4,-0.2473,-0.1,0.1473,1157.0537,0.123439,29.139,-1600.7283958251,-1609.940227945,-1618.830147948,-1491.851819271
CCC1=CCCC(=O)N1,3.3326,83.21,-0.2117,0.0014,0.2131,1341.8055,0.172191,33.627,-1967.6837363541,-1979.8530183911,-1991.114294905,-1832.7285132691
COC(C)(CC=O)C#N,3.7677,73.19,-0.258,-0.0293,0.2287,1259.1701,0.143318,36.02,-1756.3744731671,-1765.8435839771,-1775.91949599,-1635.6749995441
CCC(C)(C)CC1CO1,1.673,89.24,-0.2619,0.0747,0.3366,1594.6413,0.226399,40.73,-2281.617076419,-2296.9458662711,-2311.172750319,-2115.1339186471
O=C1CC2CCC=CN12,3.7201,80.84,-0.215,-0.0027,0.2123,1099.6398,0.150459,28.852,-1828.7607738621,-1840.178300117,-1850.25421213,-1705.814818019
CC1=CC(O)C2CC1C2,1.9816,83.96,-0.2312,0.0146,0.2459,1120.5465,0.184233,33.032,-2039.748752441,-2053.2941617151,-2065.149061743,-1897.311739549
CC12OC(=O)C1C2C#N,6.466,67.16,-0.2959,-0.0294,0.2666,1036.712,0.099809,28.843,-1507.2427325141,-1514.736444992,-1522.439745476,-1411.312921648
COCC1OCC1O,2.8324,65.15,-0.2441,0.0573,0.3014,1184.2658,0.151801,31.01,-1632.5550247961,-1642.875665319,-1652.951577332,-1513.741215718
C1CCC(CC1)(C#N)O,3.3576,78.14,-0.2917,0.0184,0.3101,1122.1874,0.172417,33.7,-1951.2122526131,-1963.5873576021,-1974.849261625,-1815.5322566331
CCC1(O)C(C)C1OC,1.2558,82.79,-0.2317,0.0775,0.3092,1346.0549,0.202271,40.435,-2097.7475267841,-2111.192534618,-2124.2334266561,-1944.122028422
CC1C2C3C4C3C2C14,0.0289,73.48,-0.2358,0.0945,0.3303,753.0305,0.155566,25.601,-1769.837051253,-1782.0207659971,-1792.097305519,-1648.639335484
OC12C3NC1C(=O)C23O,2.5354,62.1,-0.2236,-0.0037,0.2199,911.1195,0.100047,29.112,-1402.154427793,-1409.821960264,-1417.525888257,-1305.525571901
CC12COC1C21CCC1,1.779,82.99,-0.2229,0.0734,0.2964,1145.7098,0.182334,33.048,-2004.585030608,-2017.878808773,-2029.733708801,-1862.682027875
CC1CNC(C)=CC1=O,5.2855,85.0,-0.2121,-0.0224,0.1897,1285.2143,0.171556,34.4,-1961.022728319,-1973.065881047,-1984.32778507,-1825.896822786
CC1C2C(=N)OC12C#N,3.1498,73.8,-0.2841,-0.0269,0.2572,1095.7804,0.111973,29.815,-1553.6507881181,-1561.928886846,-1570.2251833351,-1451.060596726
Cn1c(=O)cnc(n1)F,1.2216,64.35,-0.2502,-0.0939,0.1564,1058.7066,0.089066,26.837,-1338.550115553,-1345.403768851,-1352.514700839,-1248.794993247
CC1(CC(O)C1)N1CC1,1.3566,81.89,-0.2263,0.0734,0.2998,1266.0648,0.19275,36.5,-2022.069941384,-2035.742734985,-2048.190631018,-1873.693555807
FC1=CN=CC(=N)N1,0.9904,62.61,-0.2138,-0.0546,0.1592,837.1207,0.085545,23.463,-1238.636250046,-1245.4497427681,-1251.96830626,-1156.832294279
C(CC#N)C#CC=O,1.8795,70.7,-0.2784,-0.0746,0.2038,1760.8843,0.093576,27.927,-1395.8812203201,-1401.9737052011,-1409.085264698,-1310.934071972
COC(C=O)C(O)C#N,3.7786,66.03,-0.275,-0.0541,0.2208,1213.7879,0.120674,33.749,-1570.8231994121,-1578.77499346,-1587.664913463,-1463.30078728
CCC1COC1CC#N,5.7435,79.86,-0.2617,0.0328,0.2944,1549.4452,0.170291,34.082,-1926.4934180851,-1938.191440863,-1949.453344886,-1792.804508162
N=COCC1OC1C#N,2.1381,68.82,-0.2742,-0.02,0.2541,1426.0809,0.111204,30.296,-1496.4018870301,-1504.1660558871,-1512.462979885,-1395.108129232
CC1CCC2=C1ON=N2,4.3031,75.01,-0.2459,-0.0354,0.2105,1079.4208,0.136758,29.304,-1684.2661589591,-1694.4562776101,-1703.938566109,-1568.1079679691
C#CC1CC(C1)C#N,3.6354,72.44,-0.2725,0.0166,0.2891,1114.5839,0.118681,28.204,-1559.1088614,-1567.6172559311,-1575.914807438,-1459.276572063
CNc1cnoc(=O)n1,7.8269,69.13,-0.2617,-0.0759,0.1859,1153.5838,0.100779,28.869,-1408.825475972,-1416.092657701,-1423.795958185,-1313.065092536
Cc1cc(cc(c1)F)N,2.4848,80.82,-0.2036,0.0078,0.2114,1247.623,0.136103,32.19,-1768.863784794,-1778.6773980451,-1788.160314053,-1653.9148036471
CCC(=O)CCCO,3.7757,72.43,-0.2427,-0.0071,0.2356,1719.3704,0.17388,35.016,-1851.1910830671,-1862.451104563,-1873.713008586,-1720.742002111
CC1(C)CC(=N)N1C=O,5.0138,79.0,-0.2532,-0.0234,0.2298,1174.076,0.15792,34.436,-1836.999967032,-1848.040987887,-1858.709268396,-1708.4409431841
CCC(=O)C(C)C#CC,2.5754,88.31,-0.2328,-0.0119,0.2209,1659.6376,0.178256,39.335,-2043.494981171,-2054.839716382,-2066.69461641,-1905.547167665
CC(=O)NC(=O)C(=O)N,2.8624,65.07,-0.2489,-0.0612,0.1877,1382.4071,0.111202,32.754,-1525.4210407351,-1532.795526503,-1541.092450501,-1423.9867209211
CCC1CC2C(C=O)N12,3.4768,81.0,-0.2457,-0.0345,0.2112,1301.4413,0.170138,33.28,-1899.7690647931,-1911.9082263981,-1923.170130421,-1765.0366074031
OC1C2C3OC3C2C1=O,4.2168,63.64,-0.2337,-0.0346,0.1992,890.069,0.111976,27.692,-1523.2046789471,-1532.101501549,-1540.398425547,-1419.938660362
N=C1NN=CN=C1,2.0006,56.55,-0.2312,-0.0749,0.1563,598.9715,0.081622,19.766,-1089.689458788,-1096.130838673,-1102.057033669,-1016.066337854
O=C1CN2C(CC12)C#C,1.5231,76.0,-0.2451,-0.0369,0.2081,1217.8396,0.122911,30.066,-1631.635096602,-1640.866381501,-1649.756301504,-1522.852018889
CCC1=CC(O)CC1O,2.4517,81.02,-0.2435,0.0083,0.2518,1309.7628,0.182351,35.958,-1995.2903673001,-2007.949733866,-2019.804633894,-1854.137237822
CC#CCC1=NCCO1,1.4841,81.65,-0.2432,0.0242,0.2673,1623.3334,0.14718,32.325,-1799.134191445,-1809.0990343651,-1819.174946378,-1679.924424188
CCC(=O)C1NC1CO,3.9318,77.02,-0.2451,-0.0216,0.2235,1584.1582,0.169186,36.006,-1867.1630696441,-1878.536670269,-1889.798574292,-1733.554480873
CCC1CC=CC1O,1.577,75.65,-0.2497,0.0123,0.2619,1060.9094,0.17762,31.767,-1897.3638227961,-1909.881999837,-1921.144531369,-1764.4398463441
c1c([nH]c(=O)c(=O)o1)N,7.2195,64.82,-0.222,-0.0544,0.1675,1080.7766,0.090065,28.656,-1372.809596917,-1379.545906032,-1386.6568380201,-1282.817276209
NC1=NOC2=C1N=NO2,5.4788,66.32,-0.2424,-0.1001,0.1423,1020.548,0.065784,26.843,-1152.913500574,-1158.016403762,-1163.94134374,-1075.8560228831
c1cc(ccc1N)F,2.7119,68.11,-0.1994,-0.0039,0.1955,950.0397,0.108737,26.102,-1486.8825755,-1495.180127007,-1502.884682509,-1392.409213023
CC1CN1CC1CC1,1.0513,79.39,-0.2201,0.0896,0.3097,1263.489,0.18832,32.478,-1924.680544584,-1937.87956889,-1949.734468918,-1785.590037189
OC1CC1OCC#N,3.4792,61.24,-0.251,-0.0002,0.2508,1027.7776,0.117219,29.108,-1454.8507510861,-1463.009623104,-1471.307174611,-1355.260052714
OC1(C=O)C2CC=CC12,2.4183,76.95,-0.2277,-0.0344,0.1933,1090.0413,0.135773,30.169,-1740.6057995061,-1750.853648985,-1760.336564993,-1624.642136306
C#CC1=CCNC1=O,4.1605,70.03,-0.2477,-0.0467,0.201,901.6501,0.095607,26.483,-1411.309156594,-1418.347925047,-1425.458857035,-1324.084778085
CN1CC(CO)C1C=O,2.3681,76.02,-0.2137,-0.033,0.1806,1313.9257,0.168639,35.216,-1853.237389916,-1864.794850678,-1876.056127192,-1719.075965716
CC1OCC1NC(N)=O,3.5371,73.04,-0.2481,0.0497,0.2978,1425.5318,0.159013,34.797,-1778.076871932,-1788.889479511,-1799.558387529,-1650.4779368541
c1[nH]c(=O)nc(n1)C#N,6.4671,65.98,-0.2955,-0.111,0.1844,1078.9762,0.068357,24.337,-1258.68265256,-1264.197201652,-1270.12214163,-1181.589406856
CCOC(C=O)C=O,2.3498,63.5,-0.2496,-0.0528,0.1968,1179.7403,0.125954,30.767,-1537.3587719511,-1545.796885474,-1554.687432986,-1431.948555113
CC12C3CC(C1O)N23,1.5536,67.48,-0.2421,0.0653,0.3074,796.7818,0.142748,27.878,-1617.046139861,-1627.6654746681,-1637.149018185,-1502.6769770301
CC1=CC(CO)COC1,2.0463,82.27,-0.2327,0.0269,0.2595,1399.8595,0.182404,35.052,-1989.3685648671,-2002.1233128011,-2013.9782128291,-1847.948744064
c1cncnc1C(=O)N,1.5655,70.35,-0.2546,-0.0688,0.1859,1117.6492,0.104014,27.123,-1510.58359043,-1518.4494157451,-1526.153343738,-1413.958499592
N=C1CC2(CN12)C#N,4.2727,65.87,-0.2716,-0.0282,0.2434,885.4323,0.096226,24.934,-1331.629946301,-1339.004432069,-1346.115991566,-1243.639379303
CC1C2CCC2C1=NO,0.8836,82.36,-0.2372,0.0069,0.2441,1179.0357,0.170674,33.548,-1885.7203933011,-1897.9944693411,-1909.256373364,-1750.5869576601
OC12CC(C1)C(=C2)C#N,4.0167,77.4,-0.2523,-0.0525,0.1997,1143.8706,0.12519,29.433,-1666.6319010411,-1676.1750579131,-1685.064977916,-1557.0682021321
CN1CC1(C)C(=O)C=O,2.0842,73.96,-0.2336,-0.0919,0.1417,1137.6601,0.143647,34.863,-1739.3633316861,-1749.1185866001,-1759.193871104,-1618.30806046
CC1CC1CC1CCC1,0.1804,93.43,-0.257,0.0893,0.3463,1726.4119,0.229382,37.186,-2329.861223357,-2345.9285913021,-2360.15547535,-2163.0134828561
c1cc(c(c(c1)F)F)F,2.4256,60.35,-0.2543,-0.0129,0.2414,1025.7053,0.076017,26.019,-1351.5552395781,-1357.937633617,-1364.4555696,-1268.5401914411
CC1(O)CC2CC12C=O,4.1632,76.87,-0.2361,-0.0191,0.2171,1106.6064,0.157004,34.393,-1853.2901006721,-1864.522511772,-1875.19141979,-1724.6338129291
COC1CC1(C#C)C#N,3.6259,77.32,-0.2517,0.0081,0.2598,1174.4585,0.121358,33.704,-1643.9066626061,-1652.240609635,-1661.130529638,-1535.8834982921
CC1C(O)CC1CCO,2.6031,82.18,-0.2521,0.0725,0.3245,1681.0253,0.204305,38.752,-2101.5288960181,-2115.3340940181,-2128.374358547,-1947.77538582
N=COC(=O)CC1CO1,1.8908,68.93,-0.2769,-0.027,0.2499,1647.8834,0.122142,30.987,-1577.2357138831,-1585.728420689,-1594.617713183,-1469.733382039
C1C2C1C1OC2C11CO1,0.123,70.46,-0.2545,0.0772,0.3317,904.6776,0.13725,27.25,-1682.9477625501,-1693.9856458601,-1703.4685618681,-1565.957494626
CC1C2C3OC3C(O)C12,2.0801,73.31,-0.2507,0.0598,0.3105,973.8928,0.160212,31.426,-1838.8209981501,-1850.735511533,-1861.404419551,-1709.454370219
C#CC(=O)NC=N,5.1914,58.24,-0.2549,-0.0509,0.204,827.4768,0.077374,24.471,-1127.976920423,-1133.242348442,-1139.168543438,-1056.282762155
O=CC1CC1C#CC#N,5.3586,83.81,-0.2673,-0.0554,0.2119,1596.045,0.099725,29.999,-1540.6971198311,-1547.7628711711,-1555.466799164,-1446.1158258061
C1C2OC3C4CC3C2C14,1.4086,76.61,-0.2328,0.0941,0.3269,835.4225,0.164325,25.403,-1903.860423473,-1917.243307916,-1927.912215934,-1773.129590976
C1CC1CC(=O)C(=O)N,1.2395,73.02,-0.2386,-0.0611,0.1774,1523.6755,0.146224,34.137,-1774.473715254,-1784.5100942001,-1794.586006213,-1653.722158384
CC(O)C1NC11CCC1,2.2045,83.03,-0.2377,0.0713,0.309,1382.1098,0.193362,36.48,-2029.244251781,-2042.706829867,-2055.1547259,-1881.578206392
FC1=CC=NOC1=N,2.9323,58.2,-0.2488,-0.0778,0.171,780.5364,0.071941,22.771,-1140.9996147,-1146.922044642,-1152.847612129,-1066.029859452
Cc1cc(c[nH]1)OC,2.3925,72.66,-0.1822,0.0514,0.2337,1122.4876,0.142098,30.362,-1669.1507221671,-1678.992573323,-1688.47611684,-1556.050382534
CC1(C(=O)CC(=O)O1)C,2.0939,68.51,-0.2572,-0.0474,0.2098,1090.3959,0.133361,32.648,-1733.7797566041,-1743.294675571,-1752.77696407,-1618.7554743771
CC(=O)C1C=CCC1=O,2.2255,74.81,-0.2457,-0.0371,0.2086,1130.7322,0.134181,31.411,-1769.6061279411,-1779.31431968,-1788.797235688,-1654.7669608691
CC1C2(C)NC(=N)C12O,2.5828,78.87,-0.2295,0.0147,0.2442,1096.8782,0.15793,35.366,-1797.538436058,-1808.5349037741,-1819.203811792,-1668.7315461551
CC1C2OC2C1CC=O,3.2764,75.37,-0.2488,-0.0236,0.2252,1237.5723,0.157181,32.553,-1842.4498826971,-1853.735004553,-1864.403285062,-1714.625671888
C1OCC2C=CCC12,1.4521,71.71,-0.2386,0.0258,0.2643,818.7806,0.157329,25.418,-1773.91146719,-1785.856101005,-1795.932640527,-1653.21638613
CC1(C#C)C2OC=NC12,1.0451,75.32,-0.2336,0.0019,0.2355,1050.3857,0.123586,30.466,-1650.65614941,-1659.8497837691,-1668.739703772,-1541.4739759731
CC12OCC1(C#N)C2N,2.0211,74.74,-0.2439,0.0101,0.2539,1065.3924,0.135172,32.967,-1669.365330245,-1678.816870803,-1688.299159302,-1553.9388147491
CC(CC(N)=O)C1CC1,3.3895,82.86,-0.2434,0.0352,0.2786,1585.4117,0.192749,38.276,-2071.16875558,-2084.077243219,-2096.525139252,-1924.6529341881
CC1OCC(=C1)C(N)=O,2.1713,76.74,-0.2418,-0.033,0.2088,1354.5406,0.146937,33.413,-1777.2171846021,-1787.399773145,-1797.475685158,-1655.8525514391
CCc1c[nH]cn1,3.33,62.72,-0.2162,0.0365,0.2527,778.6349,0.127344,24.269,-1469.543874321,-1478.709898284,-1487.0080773,-1370.913892228
CC12CCC1(CC#N)O2,5.165,76.8,-0.2604,0.0287,0.2891,1260.4414,0.146157,32.706,-1794.7479035351,-1805.1821231871,-1815.2580352,-1673.1830950011
CCOCC#CCC=O,2.7841,84.23,-0.2485,-0.0295,0.2189,2587.6162,0.154874,36.125,-1842.7579896161,-1852.7491879141,-1863.418095932,-1717.8297328421
c1c(cnc(c1F)O)F,0.5624,60.77,-0.2358,-0.036,0.1998,1085.6301,0.077214,26.158,-1324.3395467391,-1330.726333341,-1337.244269324,-1240.916617752
N=C1OCC(=C1)C#N,2.088,68.1,-0.2715,-0.0872,0.1843,972.0673,0.085465,23.673,-1311.5735036431,-1318.135365256,-1324.653928748,-1230.353131246
NC1=COC(=N)O1,3.0803,49.51,-0.2198,0.0181,0.2379,662.8337,0.079235,22.003,-1094.5702237901,-1100.564189758,-1106.490384754,-1021.526921172
CC1CCOC1,1.7082,56.14,-0.2381,0.0839,0.322,594.9572,0.144241,22.656,-1469.474220822,-1479.711402648,-1488.603205178,-1366.543292043
CC(C)C12CC1(O)CC2,1.0538,85.81,-0.2385,0.08,0.3185,1245.4,0.204284,38.076,-2150.7707822661,-2165.0058239311,-2178.046715969,-1996.3351697851
CC12CC(C1)CCCO2,1.178,84.9,-0.2356,0.08,0.3155,1108.9139,0.207907,33.9,-2165.2511799501,-2180.6107177431,-2193.651609781,-2009.1959667401
C1CC12C=CC(=O)O2,4.8637,66.48,-0.2569,-0.0439,0.213,859.2913,0.107823,24.747,-1483.614508628,-1492.05952475,-1499.764080252,-1389.080905287
OCC1OCC1CC=O,1.915,72.26,-0.2555,-0.0336,0.2218,1528.9228,0.1576,33.259,-1796.9862281381,-1807.8766468331,-1818.545554851,-1669.8924378051
NC1=CC=NC(=N)N=C1,6.3174,79.84,-0.2298,-0.0688,0.161,1044.6011,0.114923,29.125,-1525.898575084,-1534.51678369,-1542.813707688,-1422.390338025
CCCC1(CC1C)OC,1.0849,89.73,-0.2389,0.0823,0.3212,1542.1107,0.226214,40.991,-2281.1853502271,-2296.3440851401,-2310.570969188,-2114.7398429951
C1CC11C=CCN2CC12,1.2619,85.7,-0.2162,0.0224,0.2386,1070.0443,0.172989,30.889,-1957.9234613681,-1970.9624708791,-1982.223747393,-1821.9071205641
CC12N=COC1C1NC21,2.9073,70.8,-0.2369,0.0279,0.2648,887.2233,0.137557,28.242,-1666.79568089,-1677.516044646,-1686.998960654,-1549.735131958
Cc1c(c(n(n1)C)N)N,1.9746,80.62,-0.1942,0.0463,0.2405,1226.3405,0.160116,35.897,-1780.089293295,-1790.704235539,-1801.373143557,-1651.594275365
CC1CC2(O)CCC2=C1,1.3945,85.65,-0.2307,0.0081,0.2388,1186.4029,0.18231,34.491,-2029.3615959641,-2042.5468150721,-2054.4017151,-1887.39646984
CC1CN(C)C(=O)CO1,3.6499,76.89,-0.2337,0.029,0.2628,1260.1358,0.171244,33.748,-1901.2700663211,-1913.274941,-1924.536845023,-1766.056309528
C#CC1CCOCO1,1.8102,66.74,-0.2597,0.0322,0.2919,980.7204,0.130953,27.573,-1562.4139513031,-1572.103317772,-1580.993865284,-1455.087949488
CCOCC1CC2NC12,1.4402,83.69,-0.2262,0.0834,0.3096,1726.1092,0.193882,34.71,-2016.9080523501,-2030.515585015,-2042.963481048,-1869.46853771
CC(C#N)N1CC1(C)C,4.1052,83.75,-0.2446,0.0304,0.2749,1297.2801,0.179962,37.796,-1987.531218515,-1999.736268565,-2011.591168593,-1846.5512815211
c1[nH]c2c(n1)[nH]cn2,0.0004,61.0,-0.2019,0.009,0.2108,704.448,0.0891,21.25,-1269.856705323,-1277.140829795,-1283.659393287,-1187.207494933
CCC1CC(CC#C)O1,2.0132,85.32,-0.243,0.052,0.295,1593.7177,0.180309,36.329,-2012.4602685581,-2024.8862017761,-2036.741101804,-1872.3136635161
CC(OC=O)C1CC1,4.2261,69.55,-0.2722,0.0121,0.2844,1162.6704,0.152017,31.003,-1720.945942536,-1731.445423124,-1741.521962646,-1602.051184797
CCOC(CO)C1CN1,2.88,78.58,-0.2393,0.0627,0.302,1399.9233,0.193145,37.104,-1974.5160543461,-1987.547533749,-1999.995429782,-1827.456182651
OCC1CCCC1=O,3.759,67.47,-0.248,-0.0286,0.2194,999.9987,0.154807,29.066,-1734.8433843591,-1746.015554595,-1756.092094117,-1614.672900823
CC1OC2(C=O)C(O)C12,3.3852,71.11,-0.2454,-0.0336,0.2117,1132.5219,0.133848,31.908,-1661.6745799411,-1671.429834855,-1680.912750863,-1546.042869002
CC1=C(C)C2CC2OC1,1.3016,85.55,-0.2103,0.026,0.2363,1172.1119,0.182438,34.308,-2036.3564387871,-2049.4130185501,-2061.267918578,-1894.6441987901
CCC1OCOC1=O,2.829,60.58,-0.2724,0.0022,0.2746,963.5092,0.130476,27.455,-1562.2420138371,-1571.548599816,-1580.439147328,-1455.594349251
CC(=N)OCCC=O,1.5148,67.58,-0.2635,-0.0367,0.2267,1552.3414,0.139359,31.256,-1610.10651783,-1619.356627999,-1628.840171516,-1498.400503195
CC(CO)N1CC(=O)C1,1.9206,76.68,-0.2448,-0.0309,0.2138,1404.4791,0.168984,34.924,-1866.011590629,-1877.85833304,-1889.120237063,-1731.1868894161
CC1CC(CO)C11CO1,2.2021,78.77,-0.2559,0.0724,0.3283,1334.052,0.180971,35.611,-1964.987330181,-1977.6404216571,-1989.495321685,-1823.7952951451
CC1=CC=C2C3CC3N12,1.8067,83.96,-0.1899,0.0231,0.213,1037.0358,0.149267,29.279,-1837.0809156931,-1848.4193758141,-1858.495287827,-1714.4349091521
CC1(C)C2NC2CC1O,2.4887,81.08,-0.2361,0.0692,0.3053,1103.9665,0.194376,36.203,-2042.156504474,-2055.9817827621,-2068.429678795,-1893.3270573991
CC(O)CC(O)C(C)=O,3.7268,76.42,-0.2511,-0.0353,0.2158,1567.7193,0.179191,38.483,-1953.7191510681,-1965.7459885621,-1977.60088859,-1813.1991781711
OCCC1C2CCCC12,1.3342,84.95,-0.258,0.0776,0.3357,1442.7382,0.207589,34.887,-2160.6345962371,-2175.2555559371,-2188.296447975,-2006.476342734
CCC(C=O)C(=O)CC,1.7166,80.67,-0.2501,-0.0512,0.1988,1522.9171,0.178338,37.986,-2011.9595163761,-2023.6939346761,-2035.5488347041,-1872.486228491
c1c2c(n[nH]1)CN=CN2,4.5325,72.82,-0.1967,0.0154,0.2121,986.2815,0.117394,26.606,-1534.420147304,-1543.4587869401,-1551.755710938,-1430.562387732
CC1CC(O)CO1,1.6322,59.98,-0.2407,0.0706,0.3113,709.7029,0.148644,26.898,-1565.839522934,-1576.391714278,-1585.875885304,-1454.230772194
N=C1NC(=O)C=C1C#C,1.3351,79.7,-0.2645,-0.093,0.1715,1152.1313,0.089604,28.785,-1455.001980755,-1461.743309942,-1468.85424193,-1365.489704432
OC1C2C3CC1CC23,1.6344,68.97,-0.2494,0.0784,0.3277,751.6145,0.157535,25.922,-1769.360144413,-1781.5149937431,-1791.590905756,-1647.9202101701
N=CN1C=CCNC1=O,2.7425,76.49,-0.2205,-0.0025,0.218,1123.4644,0.12731,29.118,-1614.598227252,-1623.868417709,-1632.757710203,-1505.167560251
OC1C=CCNCC1=O,3.3882,73.33,-0.2127,-0.0292,0.1835,1038.7044,0.148717,32.146,-1747.9112592841,-1758.5582044871,-1768.6341165,-1625.597832513
CCC(=O)NCCC#C,3.5066,83.19,-0.2462,0.0273,0.2735,1902.5135,0.168421,37.849,-1931.459524311,-1942.415831451,-1953.677735474,-1798.856204958
OCC12CC3(O)C1NC23,3.5604,71.94,-0.2369,0.0657,0.3025,1076.505,0.147723,31.348,-1685.8644243821,-1696.8244965761,-1706.89978108,-1563.287443831
O=CC12COC3C1OC23,1.4449,64.73,-0.2459,-0.0413,0.2045,951.2654,0.112346,26.383,-1516.6886254911,-1525.73793278,-1534.034856778,-1413.38244633
CN=COCCOC=O,4.4603,72.9,-0.2672,0.0062,0.2734,1794.9609,0.145322,33.689,-1708.490516395,-1718.167960193,-1728.243872206,-1588.3990989931
C1C2CC1C1OC1CC2,1.7412,80.22,-0.254,0.0746,0.3286,987.9703,0.186266,29.877,-2025.890216176,-2040.0907448461,-2051.945644874,-1882.7949463431
CCC1CCC1CCO,1.3082,89.52,-0.2612,0.0814,0.3426,1799.9866,0.228377,39.171,-2283.0634846641,-2298.5729971081,-2312.799881156,-2116.452315056
CC(C)N1CC1C1CN1,0.5934,87.65,-0.2211,0.0757,0.2968,1464.9312,0.205054,37.124,-2080.636611372,-2094.8603578751,-2107.900622404,-1926.275044953
CC#CC(C)(C)OC,0.977,80.66,-0.2396,0.0536,0.2932,1310.0049,0.17253,37.015,-1869.214396565,-1880.237219659,-1891.499751191,-1739.14746859
CC1(NC2C(O)C12)C#N,1.9322,72.19,-0.2488,0.0128,0.2616,1078.9641,0.135971,31.867,-1663.370109259,-1673.3198919631,-1682.802807971,-1547.216310832
CC12OC=NC1C2C#C,1.8958,74.72,-0.2339,0.0097,0.2436,989.1689,0.123479,30.512,-1654.248010926,-1663.459215537,-1672.34913554,-1544.988026373
CC12OCC1CC2C#C,2.0415,81.24,-0.2382,0.0449,0.2831,1088.1201,0.157668,33.358,-1874.4522141881,-1885.869112934,-1896.538020952,-1746.183727007
OC1CC(NC1=N)C#N,3.4621,70.91,-0.2604,0.0071,0.2675,1161.6861,0.125775,30.913,-1594.4282054651,-1603.445509795,-1612.335429798,-1485.160690804
Cc1cc2c(o1)nc[nH]2,3.9603,75.81,-0.193,0.0082,0.2012,1087.6982,0.115428,27.164,-1594.1922620811,-1603.0802995571,-1611.3765960461,-1490.786936498
CC1C2OC1C21CN1,2.6462,69.28,-0.237,0.078,0.3149,913.1917,0.141998,27.694,-1582.4227032771,-1593.135536925,-1602.619080442,-1467.997064636
COC12C3C1C1CC3C21,1.0722,78.6,-0.2252,0.0941,0.3193,1056.2658,0.15998,29.294,-1857.4674280851,-1869.7848022461,-1880.453082755,-1728.125273005
CC12CC1C1CC21O,1.0685,71.11,-0.2043,0.0756,0.2799,839.3199,0.152656,30.446,-1717.256817125,-1728.4873456981,-1738.563257711,-1596.657744942
COC1C(=O)OC1(C)C,3.5669,72.22,-0.2488,0.0026,0.2515,1196.4233,0.156253,35.187,-1826.7784729311,-1837.501974232,-1848.1708822501,-1698.775422057
CC1(C)CC2CCC2O1,1.298,84.32,-0.2358,0.0762,0.312,1144.5744,0.206333,35.077,-2170.0221308771,-2184.9869655091,-2198.027857547,-2014.6320772071
OC1CCC1CC#N,5.1849,68.29,-0.2735,0.0401,0.3135,1080.0617,0.142258,29.713,-1653.3487905291,-1663.3243011021,-1672.807844619,-1540.2842189091
CC#CCC12CC(C1)O2,2.1347,83.83,-0.2342,0.0531,0.2873,1537.232,0.15745,33.114,-1857.4718206481,-1868.5843775291,-1879.253285547,-1731.2753681851
CCNC(=O)COC=O,6.973,72.35,-0.2619,0.0019,0.2638,1788.246,0.145621,34.422,-1731.7754928581,-1741.387048211,-1751.462960224,-1611.876720719
CN(C=O)C(=O)OC,3.7931,60.52,-0.2676,-0.0155,0.2521,1075.2332,0.117515,29.366,-1464.7214676561,-1472.517639472,-1480.815190979,-1365.0918637261
CC1C(CC=O)N1C,2.5796,72.49,-0.2226,-0.0234,0.1993,1118.4932,0.162727,32.737,-1760.339702538,-1771.338052781,-1782.007588308,-1635.1008288091
O=C1CCC2(CN2)CO1,4.04,71.5,-0.2581,0.0123,0.2703,1137.9816,0.149685,29.837,-1759.0658592681,-1770.181553694,-1780.256838198,-1636.589907666
C1C=C(COC1=O)CO,5.203,71.41,-0.2487,0.0087,0.2574,1353.9617,0.13539,31.351,-1706.7836919151,-1716.3419090031,-1725.824825011,-1592.154112849
C1CC2C1C1C3CC1C23,0.179,85.15,-0.2727,0.0948,0.3675,998.1675,0.186623,28.014,-2060.3862684331,-2075.0059731151,-2086.860873143,-1917.1874596151
OC1C2OC1C(=O)C2=O,3.2513,59.2,-0.2403,-0.0994,0.1409,975.3186,0.088485,26.906,-1368.3655781791,-1375.446389735,-1382.557321723,-1278.341882021
COC(C=O)(C=O)C#N,2.3523,64.12,-0.2757,-0.0831,0.1926,1078.4321,0.095863,32.422,-1446.1974019761,-1452.5095150071,-1460.2134430001,-1351.624893077
CCC1CC(C)(O1)C#C,1.5853,85.59,-0.2497,0.0329,0.2826,1429.4541,0.179389,37.535,-2014.7262035571,-2027.0592654431,-2038.914165471,-1874.2005830791
CC1C(=O)NC11COC1,1.7192,72.43,-0.2504,0.0269,0.2773,1169.657,0.147024,31.729,-1750.8103508641,-1761.378857442,-1771.454769455,-1628.892254763
CC1(CN1)C(O)C#C,2.8208,69.55,-0.2564,0.0411,0.2975,950.6588,0.140554,32.113,-1611.311962619,-1621.1067506,-1630.590294117,-1497.979444656
OC1C2OC1C1OC21,1.5234,55.06,-0.254,0.0611,0.3151,717.4453,0.108233,23.444,-1361.1329094451,-1370.028477029,-1377.733032531,-1265.72330354
CC1(CCC1)CC2CC2,0.1119,92.47,-0.2626,0.0813,0.3439,1484.4892,0.229092,37.594,-2329.7445066831,-2345.9122760681,-2360.139160116,-2162.3520883701
CC1C(O)CC=C1C#N,5.4991,80.44,-0.2597,-0.0393,0.2204,1188.5219,0.147676,32.94,-1821.7333005711,-1832.183207948,-1842.259119961,-1699.882975442
OC(C#C)C1CNC1=O,2.7494,71.42,-0.2493,0.0255,0.2748,1211.9712,0.122462,33.059,-1608.6927400531,-1617.1189309051,-1626.008850908,-1500.6344352351
CC1C2C3C4C(N13)C24C,1.6962,81.17,-0.2102,0.0824,0.2926,968.0941,0.171518,30.877,-1924.0511530571,-1937.0619246631,-1948.323201177,-1787.8478145711
N=C1C2OCC2N1C=O,4.7378,68.82,-0.2581,-0.0393,0.2188,1054.0394,0.113174,27.377,-1501.8273298441,-1510.436125815,-1518.733049813,-1398.857495507
CCC1OC(=O)C1OC,3.3524,72.65,-0.2519,0.0,0.2518,1338.8767,0.157402,33.866,-1822.2924110901,-1833.109411232,-1843.77831925,-1694.6231950041
CN1CC1C1=NNC=N1,3.7596,74.93,-0.2222,0.0003,0.2225,1154.0917,0.138457,29.013,-1636.230345009,-1646.4455640201,-1655.928480028,-1520.003755538
O=C1C2CC3CN1C23,4.0337,63.95,-0.2326,-0.0069,0.2257,698.1425,0.121394,22.889,-1504.3982342171,-1514.162274257,-1522.459825764,-1402.6037242371
CCCC12CC=CC1N2,1.5011,86.97,-0.224,0.0094,0.2334,1462.6339,0.195245,34.243,-2099.650134072,-2113.6260145201,-2126.073910553,-1951.5423223471
C#CCC1CCO1,2.155,62.91,-0.2445,0.0503,0.2948,875.2963,0.124041,25.776,-1453.014659752,-1461.8022957881,-1470.100474804,-1355.3140184881
CCC1OC(=O)OC1=N,2.8778,67.0,-0.2958,-0.0156,0.2802,1202.6517,0.124281,29.783,-1618.9669449101,-1628.0037020191,-1636.8936220221,-1510.0150672761
Cc1cc(nn1C)N,2.0751,72.78,-0.1909,0.0362,0.2271,993.9488,0.143166,30.555,-1622.258229615,-1632.031054781,-1641.514598298,-1508.862960752
CC1(C=CCOCO1)C,2.0442,81.47,-0.2445,0.0192,0.2637,1167.656,0.181972,34.865,-1987.0047384641,-2000.000449854,-2011.855349882,-1845.093578114
CNC(=O)C(=O)CCO,2.3846,71.16,-0.2409,-0.0614,0.1795,1735.4699,0.145005,35.713,-1726.3544426071,-1735.6673036761,-1745.743215689,-1606.301930763
CC(NC=O)C#C,3.32,61.02,-0.2533,0.0207,0.274,866.1768,0.111518,27.757,-1371.00676356,-1378.42391994,-1386.129102951,-1280.499257963
CC#CC12C3C4C(C13)N24,1.8806,84.57,-0.218,0.0199,0.2379,1327.6529,0.123119,29.028,-1633.6632056901,-1642.9578689981,-1651.847789001,-1525.6105484531
OCC12CC1(O)C(=O)O2,2.8778,62.27,-0.2697,-0.007,0.2627,1122.821,0.110555,31.227,-1497.2157662031,-1505.179482922,-1513.47640692,-1394.9738423061
CC1CC(=O)C(O)C1O,2.055,71.02,-0.2556,-0.0305,0.2251,1137.3868,0.158682,33.877,-1832.7881266241,-1844.132861835,-1854.8017698531,-1703.890875425
CC(CC#N)NCC#N,6.0743,77.6,-0.2633,0.0116,0.275,1581.6975,0.146882,34.564,-1765.060452745,-1774.8031574791,-1784.879069492,-1644.496521066
CCC(=O)C1CCC1O,3.2318,78.98,-0.2462,-0.0226,0.2235,1370.3609,0.181585,35.355,-1997.100730765,-2009.767627439,-2021.622527467,-1856.196094851
C1CC2OC=NC2CO1,1.8303,71.26,-0.2542,0.0104,0.2647,1061.2596,0.151582,27.379,-1754.641920818,-1766.383869226,-1776.459781239,-1630.989389841
O=C1C2CC1C(=O)C=C2,3.9885,72.49,-0.2473,-0.063,0.1843,935.0069,0.114106,26.727,-1632.1609491441,-1641.2422593921,-1649.53918339,-1528.960191495
CCC1OC1COC=O,5.3179,73.79,-0.2722,0.0073,0.2795,1683.416,0.15683,34.045,-1811.6341707251,-1822.3306891391,-1832.9995971571,-1684.6809424081
C1OC11C2C3CC1CN23,2.6478,73.63,-0.2437,0.087,0.3307,905.6508,0.150882,26.802,-1782.086026933,-1794.1021967741,-1804.177481278,-1658.3117592101
NC1=NNC(F)=CC1=N,1.7969,71.25,-0.1967,-0.0157,0.181,1102.6728,0.102332,29.721,-1396.429035677,-1404.062055153,-1411.765983146,-1299.477640159
N=C1OCC(C=C1)C#N,1.3046,75.36,-0.2719,-0.0563,0.2156,1226.384,0.114532,28.266,-1583.258545265,-1591.823415606,-1600.120339604,-1480.496416407
CCCOC1CC1C#N,4.0511,81.0,-0.2604,0.0295,0.2899,1576.9935,0.169413,35.145,-1924.972336269,-1936.510971761,-1947.772875784,-1791.452226267
CNc1c(non1)C=O,5.4241,67.65,-0.2535,-0.0886,0.1649,1223.5375,0.099896,29.041,-1374.439865299,-1381.60539057,-1389.308691054,-1278.526997176
CCN=COC(=O)NC,1.563,79.14,-0.2496,0.0135,0.2631,1922.475,0.157313,35.901,-1791.988118953,-1802.229693342,-1812.89860136,-1665.100151572
OC1=CC(=N)N=NO1,2.0402,55.46,-0.2558,-0.0289,0.2269,1167.463,0.06638,29.661,-1167.071358632,-1170.579761451,-1176.505328938,-1097.4122120511
CC1CC2CC2(C)C1,0.2647,81.51,-0.2495,0.082,0.3315,1049.5544,0.201234,32.571,-2073.65369122,-2088.0468651531,-2100.495388695,-1927.203758273
NC1=C(NN=C1)OC=N,1.6601,70.36,-0.2067,0.0044,0.2111,1214.9503,0.113956,30.334,-1465.18958937,-1473.136990855,-1481.433914853,-1363.068147201
OCC1CN=CNC1=O,2.7302,69.68,-0.2583,-0.0321,0.2263,1096.5884,0.138189,30.224,-1666.3997227111,-1676.411628806,-1685.894544814,-1550.422254313
CC(C)n1cc(nc1)N,3.3696,82.33,-0.1797,0.0404,0.2201,1384.1403,0.172073,35.111,-1905.651334159,-1917.540747182,-1928.802651205,-1770.687953457
CC12C3N4CC(C14)C23O,1.0564,74.81,-0.2086,0.0692,0.2778,946.916,0.147906,29.952,-1739.0138091731,-1750.371094564,-1760.446379068,-1615.798651969
CC12C3CC(C13)C2=O,3.3713,68.43,-0.232,0.012,0.2441,789.7401,0.130753,26.454,-1622.8386754401,-1632.774652946,-1641.665200458,-1515.3852892981
C1C2OC3CC4C1C2C34,1.4257,76.24,-0.2377,0.0733,0.311,830.5518,0.163331,26.049,-1890.281128713,-1903.530981248,-1914.199889266,-1759.664502854
C1OC2CN3CCCC123,2.4932,77.88,-0.2115,0.0708,0.2823,1015.8753,0.173522,29.253,-1902.240195235,-1915.510128058,-1926.772032081,-1765.711179578
c1nncn1C(=O)CO,5.0886,64.11,-0.2731,-0.0619,0.2111,1240.6858,0.100954,28.08,-1412.666458561,-1420.049101946,-1427.753029939,-1316.649423944
Cc1cc(c[nH]1)N(C)C,1.4495,88.81,-0.1643,0.0546,0.2189,1443.9255,0.182304,36.59,-2008.167479489,-2020.569567365,-2032.424467393,-1867.217662927
CN=COc1c[nH]cn1,4.4493,77.85,-0.2101,0.0182,0.2283,1560.8597,0.124954,29.996,-1595.9398746461,-1604.842344829,-1613.731637323,-1487.928005494
Cc1c[nH]nc1C#C,2.7634,72.31,-0.2278,-0.0037,0.2241,910.532,0.10763,27.55,-1462.746069324,-1470.444977245,-1478.149532747,-1369.195772586
c1c(n[nH]c1N)C#N,7.5481,64.18,-0.2338,-0.0218,0.212,976.8262,0.086597,25.214,-1261.496402916,-1267.824203672,-1274.342767164,-1180.001809086
C1OC11CC2CC=CC12,1.8012,80.22,-0.2368,0.0206,0.2574,1090.906,0.160504,29.505,-1899.957317493,-1912.2182158441,-1922.887123862,-1770.839810635
CC(N)(C#N)C#CC#C,2.6678,88.32,-0.263,-0.0372,0.2257,1527.3492,0.110087,35.276,-1581.387313427,-1588.590489238,-1596.887413236,-1480.269885658
CCC1CC2C(C)C12O,1.2687,85.72,-0.2366,0.0785,0.3151,1310.6391,0.204352,38.05,-2147.2178263081,-2161.3474464611,-2174.388338499,-1992.9497587301
CC(C#N)C#CCCO,2.6049,81.73,-0.2675,0.0173,0.2847,2043.0474,0.14536,36.14,-1790.1131220611,-1799.398372734,-1809.474284747,-1671.47689803
C1CC12C(=O)CC(=O)O2,1.9189,66.9,-0.2609,-0.0475,0.2134,1063.2515,0.111591,28.63,-1592.4107640301,-1600.959946646,-1609.256243135,-1489.824337692
N#CC1NC2CC1C=C2,4.8864,75.49,-0.2454,-0.0008,0.2446,969.5941,0.139636,27.741,-1741.718372963,-1752.539138159,-1762.022054167,-1625.043742066
OC12C3CC=CC1OC23,0.821,71.76,-0.2152,0.0037,0.2189,916.7161,0.137197,28.709,-1710.1044695431,-1720.821695754,-1730.304611762,-1593.4147784301
CC(C)COC(=NC)C,0.9311,89.64,-0.2409,0.0343,0.2752,1867.4952,0.21347,41.346,-2189.665672613,-2203.459575451,-2217.093463494,-2031.764327925
CC(CO)C(=O)C#C,1.4766,67.85,-0.2627,-0.0582,0.2045,1127.8875,0.126961,32.656,-1570.1379595841,-1578.471279104,-1587.361826616,-1464.728997764
CC(O)(CO)C#N,4.8329,53.77,-0.2852,0.0128,0.298,757.2099,0.111582,28.405,-1327.929525728,-1335.415080589,-1343.1202636,-1236.253598373
N#CC1CC2CC2CN1,4.6728,79.04,-0.2418,0.0275,0.2692,1212.8969,0.162594,30.744,-1866.287694589,-1878.251153674,-1888.920061692,-1737.037155823
OC1COC2CC3C2C13,0.5283,73.64,-0.2392,0.0689,0.3081,980.2686,0.161911,29.607,-1838.4915559251,-1850.844698099,-1861.513606117,-1708.713909599
c1cnc(cn1)O,1.3923,54.78,-0.2486,-0.0474,0.2013,601.9397,0.081528,19.287,-1173.965800015,-1180.552134479,-1186.478329475,-1100.498928822
CC(=O)N(C=N)C1CC1,2.746,79.46,-0.248,-0.0134,0.2346,1225.1355,0.158585,34.144,-1823.933974634,-1834.9668378721,-1845.635118381,-1695.689960304
OC1C=CC(=O)C11CO1,4.5565,68.15,-0.2426,-0.0617,0.1809,1001.0004,0.111781,29.311,-1558.1142596351,-1566.493387312,-1574.79031131,-1455.571131418
C1CC(C1)CCC=O,2.8629,76.88,-0.247,-0.0181,0.2288,1522.5524,0.176288,31.103,-1890.297443947,-1902.5803051131,-1913.842836645,-1758.486668461
CC(CN1CC1)C=O,3.2361,73.05,-0.2398,-0.0222,0.2176,1260.4403,0.163415,31.81,-1760.334054957,-1771.541365697,-1782.210901224,-1635.082631048
C1CC23C=CC4C2C1N34,1.5469,78.61,-0.2124,-0.0047,0.2077,875.3254,0.151018,26.255,-1809.0111831051,-1821.2720814561,-1831.347993469,-1685.1007459291
COc1[nH]c(cn1)N,1.8658,64.18,-0.186,0.0568,0.2428,1037.0796,0.120367,28.421,-1444.087716718,-1452.410996094,-1460.708547601,-1343.4446857531
C1CC1C1CCCC=C1,0.2468,92.11,-0.2343,0.03,0.2642,1435.6625,0.208121,33.795,-2220.88612789,-2235.9777193401,-2249.018611378,-2066.070244955
CC1(OC1CO)C1CO1,3.0035,71.89,-0.2606,0.0681,0.3287,1348.0803,0.156697,34.55,-1779.9725766211,-1790.86048528,-1801.529393298,-1652.1251479791
O=COC1COC(=O)O1,4.9507,56.14,-0.304,-0.0234,0.2806,1245.3011,0.088792,26.195,-1376.7923965401,-1383.510507894,-1390.621439882,-1287.8128753581
CC1(C=O)C2C3OC2C13,3.1306,71.97,-0.2391,-0.0354,0.2037,1008.0641,0.133569,29.826,-1679.7976673701,-1689.965823206,-1699.448739214,-1564.29208574
OC12C3CC4C1N4C23,2.8097,62.5,-0.2217,0.0723,0.2941,694.4046,0.120519,24.045,-1482.972566921,-1492.6945638581,-1500.992115365,-1381.0418874881
O=CC12OCC1OC2=O,4.4577,58.73,-0.2694,-0.0666,0.2028,947.186,0.087565,26.475,-1377.3163665551,-1384.1424094571,-1391.253341445,-1288.0456811971
CC#CC1C2CC(O)C12,1.7154,84.31,-0.2386,0.0446,0.2832,1290.5485,0.158602,33.67,-1880.124895548,-1891.2876531491,-1901.956561167,-1752.8503826231
C1CCCCOCCC1,1.0043,88.41,-0.2444,0.0835,0.3279,1283.1338,0.232062,35.872,-2291.2160815921,-2307.8030269891,-2322.029911037,-2122.638298778
N=C1NC(=NC=C1)C#N,3.4517,77.2,-0.2401,-0.0891,0.151,1128.3191,0.092436,26.422,-1423.004041827,-1430.119993887,-1437.230925875,-1332.824723437
CC1(C)CC1C(=O)C#N,4.5564,80.65,-0.286,-0.0821,0.2039,1309.4098,0.145366,34.607,-1814.93173052,-1824.9549317771,-1835.03084379,-1693.7032668101
CN1CC(O)C1C1CN1,2.6741,79.45,-0.2247,0.0756,0.3002,1240.5951,0.183248,34.157,-1898.9696183271,-1911.972859825,-1923.827759853,-1757.010767293
COCCNC(=O)N,3.8505,66.79,-0.2407,0.0618,0.3025,1460.3443,0.153342,32.954,-1632.321591448,-1642.3491852681,-1652.42572479,-1513.563630671
C#Cc1ccc(nc1)F,2.5918,77.74,-0.2444,-0.042,0.2024,1224.9037,0.089518,27.12,-1491.770243101,-1498.8654873641,-1505.976419352,-1402.285577174
OCC1OC11CC(=O)C1,0.8602,69.58,-0.2516,-0.0347,0.2169,1440.7227,0.133036,32.295,-1671.4568177421,-1681.048920316,-1690.531208815,-1556.632083377
COCC1C(C)C1CO,2.9382,83.07,-0.2428,0.0698,0.3125,1425.1979,0.205004,38.103,-2094.9375414821,-2108.8362383231,-2121.877130361,-1940.9091823421
NC1=C(N=NO1)C#C,3.8542,66.79,-0.2276,-0.0706,0.1571,917.7645,0.069302,28.848,-1161.959670318,-1166.436319524,-1172.361887011,-1088.531077174
OC1CC2C(CC#C)C12,1.9768,80.93,-0.2482,0.0592,0.3074,1267.0531,0.158415,33.854,-1868.8153008411,-1880.1945490471,-1890.863457065,-1740.6798455681
CC#CC12CC3C(C1)N23,1.6313,86.74,-0.2386,0.0251,0.2637,1358.0922,0.1478,30.711,-1802.9789390881,-1813.7858990861,-1823.861811099,-1682.0560722611
c1c[nH]c2c1nco2,3.2796,60.52,-0.2049,0.0111,0.2159,715.4535,0.087395,21.673,-1307.367938325,-1314.552288866,-1321.070852358,-1225.205674919
CC#CCC(=O)C(=O)C,0.4438,79.05,-0.2374,-0.0849,0.1525,1815.0541,0.130668,35.761,-1743.2852629361,-1751.5363787771,-1761.019294785,-1631.652039345
CC1=CC(=O)C(=O)C1O,4.1968,70.97,-0.2382,-0.0933,0.1449,1121.097,0.110872,30.827,-1585.5520906601,-1593.528985068,-1601.8259090661,-1483.4745741211
CC1COC(C)(C)C1C,1.5209,87.93,-0.2349,0.0737,0.3087,1258.1137,0.228089,39.755,-2303.7769292451,-2319.600196189,-2333.827080237,-2135.930194416
c1c(oc(=O)o1)NC=O,4.1935,58.98,-0.2348,-0.0293,0.2055,1214.3128,0.077534,26.321,-1315.3272624811,-1321.368291624,-1327.8862276071,-1232.183574999
CC12C3CC3N3C1CC23,1.6139,81.63,-0.2213,0.0944,0.3157,949.138,0.172903,29.778,-1925.408455024,-1938.8421676961,-1950.10344421,-1788.6698513611
CCCn1ccc(n1)C,1.8771,87.19,-0.227,0.0313,0.2583,1619.129,0.183102,34.62,-2015.27025386,-2027.8794197061,-2039.734319734,-1874.6392118701
OCC(C#C)N1CC1,1.3828,69.8,-0.2445,0.0408,0.2853,945.4323,0.140536,31.446,-1600.5363780711,-1610.247707355,-1619.731250872,-1487.6173885391
CC1C2OC1C21CC1O,2.8582,77.3,-0.2294,0.0718,0.3012,1221.1429,0.157511,32.904,-1797.57483158,-1809.188140643,-1819.857048661,-1668.547058509
CC1NCC(=O)CC=C1,3.3511,81.34,-0.2203,-0.0135,0.2068,1253.1122,0.171592,33.375,-1933.017629158,-1945.274134946,-1956.536038969,-1798.073701235
CC(C)CC(=O)C(=N)N,1.9161,81.37,-0.2472,-0.051,0.1962,1590.4864,0.180375,38.886,-1964.7971949541,-1976.7468488411,-1988.6017488691,-1824.4297067441
OC1C=C2CC3C2C13O,1.2189,75.24,-0.2153,-0.0316,0.1837,943.7707,0.135193,30.66,-1664.7161160641,-1675.0976249601,-1684.580540968,-1548.307548983
OCC(O)C(=O)CC=O,3.305,66.16,-0.2553,-0.0435,0.2117,1457.8374,0.131888,34.74,-1642.8882154991,-1651.679616589,-1661.162532597,-1529.060592935
CC1(C)C2CC(C)(C)C12,0.1356,93.36,-0.2452,0.0847,0.3298,1289.4343,0.227294,39.942,-2331.124398974,-2347.0612450471,-2361.288129095,-2163.077488774
C1CC1N(CC=O)C=O,1.3711,74.7,-0.2417,-0.0441,0.1976,1308.4679,0.14565,32.761,-1753.566997901,-1763.709425868,-1773.784710372,-1632.753945149
C#CCCN(C=O)C=O,5.2274,74.04,-0.2574,-0.0421,0.2153,1596.1132,0.121274,33.079,-1625.5827722971,-1633.742899333,-1642.632819336,-1518.222257487
CNC(=O)CNCC#N,7.2131,74.76,-0.2458,0.0156,0.2614,1780.1594,0.147049,34.874,-1721.749154056,-1731.24085519,-1741.316767203,-1601.618203587
Cc1ccc(=O)[nH]c1F,3.5921,73.26,-0.215,-0.0366,0.1783,1151.837,0.112858,29.277,-1593.925570756,-1602.3260337391,-1610.6229577371,-1491.434525786
OC1=NNC(OC=N)=C1,1.529,67.81,-0.2262,-0.0053,0.2209,1382.4063,0.101731,29.176,-1408.72632955,-1416.110855462,-1423.814783455,-1312.61077602
C1C2CC3OC2CC13,1.4645,69.05,-0.2405,0.0972,0.3377,684.1743,0.159322,23.043,-1760.160862473,-1772.9651836181,-1783.04172314,-1638.104086883
C1CC1C1C2C3CC1C23,0.2089,85.85,-0.2424,0.098,0.3404,1207.2481,0.184549,30.502,-2047.4319726371,-2061.4247958281,-2073.279695856,-1905.2666711421
C(C=O)N=CNC(=O)N,6.4963,72.83,-0.2374,-0.0185,0.2188,1819.4015,0.122207,33.546,-1550.933674148,-1558.983987109,-1567.873279603,-1443.524841145
CC1CC2C(O)C2(O)C1,1.213,77.65,-0.2359,0.0699,0.3058,1180.0328,0.182308,35.622,-1982.830548596,-1995.814964824,-2007.669237343,-1840.845342184
C1C2CC3=CCCC3C12,0.2942,87.53,-0.2267,0.027,0.2537,1070.8887,0.186389,29.873,-2100.022874418,-2114.2428558671,-2126.097128386,-1957.2338289771
C(COCC=O)NC=O,1.3102,71.89,-0.2565,-0.0382,0.2183,2072.5495,0.144637,33.927,-1710.6830328411,-1720.175361484,-1730.251273497,-1591.3810217611
OC1C2OC3CCC2C13,1.9839,73.02,-0.2373,0.0781,0.3154,952.5142,0.163022,28.057,-1857.09406023,-1869.851945709,-1880.520853727,-1726.784286272
OC1CC2C(OC12)C#N,5.5942,69.48,-0.2725,-0.0013,0.2712,1197.3848,0.124191,29.526,-1601.4996043861,-1610.691983727,-1619.58190373,-1492.493133469
OC1C=CC2=CCCC12,1.3919,85.31,-0.2177,-0.0244,0.1933,1069.684,0.161988,30.187,-1925.5772549451,-1937.7785399411,-1948.447447959,-1796.226314739
Cn1cc(nc1O)C#C,3.2307,78.98,-0.2012,0.0061,0.2073,1258.9755,0.11219,31.577,-1572.150380947,-1580.003656082,-1588.299952571,-1470.604364531
COC12CCC1CC=C2,0.9062,83.65,-0.2418,0.0182,0.26,1114.903,0.183202,32.774,-2034.013320181,-2047.408754804,-2059.263654832,-1891.9816781031
CC12OC3C1C2C3CO,2.9258,75.24,-0.2241,0.0729,0.297,1241.0006,0.158159,32.344,-1816.8883035821,-1828.4846699021,-1839.15357792,-1688.028702923
O=CC1NC(C=C1)C#N,2.1999,72.55,-0.2495,-0.0488,0.2007,1304.2379,0.112657,29.236,-1571.64649122,-1579.821678472,-1588.117974961,-1469.7697775611
c1c(nncn1)C#N,3.4209,61.36,-0.2695,-0.1084,0.1611,826.9826,0.062434,20.79,-1122.567792843,-1127.76544989,-1133.098021372,-1053.918308243
CC1(C)OC1(C)CC#N,5.1741,80.01,-0.2742,0.0316,0.3058,1339.5329,0.167217,37.663,-1934.312180225,-1945.481840425,-1956.743744448,-1800.577462145
CN1C(CO)CC1C=O,1.4153,76.93,-0.2337,-0.0319,0.2018,1413.3898,0.168979,35.111,-1861.049876966,-1872.621770435,-1883.883674458,-1727.016464602
CC1=C(O)NN=NC1=N,5.2948,74.66,-0.217,-0.0526,0.1643,1062.7887,0.112385,31.007,-1453.272565951,-1461.283345845,-1469.580269843,-1350.287043889
CC1=CC2(C)NC2C1,1.4392,77.83,-0.2202,0.0241,0.2443,988.8246,0.165738,30.581,-1826.066877725,-1838.035356882,-1848.7042649,-1699.0176405311
C1CN1CC#CC#N,5.5179,76.33,-0.2605,-0.045,0.2155,1460.0342,0.106979,27.233,-1432.263564631,-1439.815007937,-1447.519563439,-1339.220295165
CN1C(CO)C1CC#C,1.3732,81.56,-0.223,0.0474,0.2705,1462.3513,0.168091,37.385,-1874.915943339,-1886.161532128,-1897.423436151,-1741.197540493
OC12C3CNC1=NCC23,2.7716,71.91,-0.2324,-0.0276,0.2048,888.4302,0.138596,28.285,-1645.174858295,-1655.986838365,-1665.469754373,-1527.9668447481
CC#CCOC(=O)C#N,4.9524,74.29,-0.2737,-0.0702,0.2036,1872.246,0.097917,31.835,-1501.1627978131,-1507.42094507,-1515.124873063,-1408.34982415
CCC12OC1CC2C#C,1.9718,81.42,-0.2444,0.0452,0.2896,1170.4636,0.15699,34.265,-1872.496268635,-1883.6634187991,-1894.332326817,-1744.576048949
CCC1(C)NC1C#N,4.9192,73.24,-0.2698,0.0177,0.2875,1063.6238,0.153013,32.032,-1714.658302356,-1725.12264244,-1735.198554453,-1595.084579879
C1CC1C#CCNC=O,4.037,85.46,-0.2392,0.0253,0.2645,2089.4882,0.146943,33.54,-1790.449466885,-1800.328341072,-1810.404253085,-1671.298685474
OC1CC(O)(C#C)C1O,1.4487,69.71,-0.2429,0.0163,0.2592,1041.8796,0.133007,35.43,-1649.2398615971,-1658.5546051931,-1668.0375212011,-1533.751850219
OCC1CCOC=NC1,3.3638,76.87,-0.234,0.0232,0.2573,1337.1382,0.172064,33.105,-1873.6138621641,-1885.7304334451,-1896.992337468,-1738.607183341
COC1C2CC1C2(C)C,1.097,87.02,-0.2453,0.0909,0.3362,1328.6333,0.20481,36.61,-2123.7345570011,-2138.1804416901,-2151.221333728,-1969.1401847431
COC(=O)CC1CN1,2.1318,65.15,-0.2472,0.0086,0.2559,1119.3943,0.141791,29.636,-1601.3715925501,-1611.065979091,-1620.549522608,-1488.943942565
CC12NC1(C=O)C1NC21,4.1569,73.72,-0.242,-0.0267,0.2153,1020.3243,0.135528,30.526,-1647.615868305,-1657.6773476111,-1667.160263619,-1531.526075796
CC#CCC1NC1C#C,1.6686,88.64,-0.2374,0.0338,0.2712,1827.7887,0.144978,35.47,-1798.299604475,-1807.9099048101,-1817.985816823,-1679.5560764051
C(N1CC1)C12CCC1O2,1.886,79.25,-0.2401,0.0871,0.3272,1308.257,0.170651,31.799,-1880.126778075,-1892.6575052961,-1903.919409319,-1745.025972902
CN=C1OCC2(O)CC12,3.3223,76.14,-0.2397,0.0269,0.2666,1228.0957,0.147126,32.329,-1747.958322459,-1758.503611204,-1768.579523217,-1625.841306005
CC1=CCCC1(N)C#N,2.8778,81.67,-0.2523,0.0027,0.255,1102.2568,0.159875,34.325,-1883.953955466,-1895.0859651261,-1905.754873144,-1755.4407397751
CC12CN1CC2NC=O,3.4236,77.48,-0.242,0.024,0.266,1283.7328,0.159351,32.778,-1804.545829061,-1815.8510312051,-1826.519939223,-1676.2007857821
CN1C2CC3(CC3)C12C,0.9628,86.7,-0.226,0.0906,0.3165,1106.481,0.193347,35.5,-2067.404329089,-2081.293613295,-2093.741509328,-1918.7342693
C1CC2OCC3NC23C1,2.4884,77.94,-0.2354,0.0755,0.3109,1010.7336,0.17447,29.364,-1921.4846412471,-1934.7125309671,-1945.97443499,-1785.1143853671
CC(C1CC1O)N1CC1,1.843,82.85,-0.2261,0.0767,0.3028,1366.5095,0.1929,36.67,-2018.4379192921,-2031.914930085,-2044.362826118,-1870.5177327581
CN1C2CCC(C=O)C12,2.9197,79.65,-0.2286,-0.023,0.2057,1167.9355,0.171204,32.334,-1917.382614914,-1929.7156768001,-1940.977580823,-1782.293104903
c1(c([nH]c(=O)[nH]1)O)N,4.5532,56.94,-0.1789,0.0461,0.2251,898.6122,0.096363,28.526,-1278.606690819,-1285.31413452,-1292.425066508,-1190.543960286
O=C1NC=CC2NC12,3.0474,63.81,-0.2176,-0.0109,0.2067,777.6904,0.11048,24.258,-1425.464504616,-1434.0438076641,-1441.747735657,-1330.399401152
[NH3+]CC1CC1(O)C([O-])=O,17.7162,74.31,-0.1689,-0.0428,0.126,1320.0712,0.146987,33.666,-1665.5230926381,-1675.757136919,-1685.8330489321,-1543.7141831031
COC1C2C3OC3(C)C12,2.2632,74.99,-0.2385,0.0787,0.3172,1125.6954,0.157524,32.468,-1819.2954281061,-1830.773195225,-1841.442103243,-1690.6692607951
C1CC(C1=O)(C#N)C#N,5.4449,68.58,-0.2927,-0.0769,0.2158,1028.652,0.087957,29.039,-1451.2557520251,-1457.583552781,-1464.694484769,-1362.7217622331
C#CCOc1ccno1,2.1413,71.59,-0.2344,0.0027,0.2371,1435.5655,0.099573,28.762,-1464.1140389441,-1471.482249622,-1479.186177615,-1368.967986819
NC1=C(F)NC(=N)C=N1,2.1261,74.01,-0.1834,-0.0532,0.1302,1105.2859,0.10193,29.533,-1399.877197632,-1407.420483321,-1415.124411314,-1303.175550696
c1c[nH]c2c1NCC=C2,1.8963,84.81,-0.1706,-0.0009,0.1696,1035.8683,0.140199,28.574,-1764.928675855,-1775.651549647,-1785.134465655,-1648.181881423
OC12CC1COCC2=O,2.6973,68.97,-0.2466,-0.0304,0.2162,1005.5937,0.136142,30.324,-1685.4433658431,-1695.669880016,-1705.152168515,-1569.2048537011
CC1OC(C)(C#C)C1=O,0.8766,75.77,-0.2487,-0.0376,0.2112,1124.367,0.131486,34.826,-1717.6352050521,-1726.6932974671,-1736.176213475,-1603.1637582541
O=C1OC2(CC12)C1CC1,4.3002,73.29,-0.2597,0.0027,0.2624,1130.3775,0.135877,29.499,-1727.8868195851,-1738.188634838,-1747.671550846,-1612.199887854
CC1C2(O)CC1(O)C2C,2.3125,79.0,-0.2369,0.0683,0.3053,1138.4319,0.18039,37.556,-1957.5406808781,-1970.044425212,-1981.898697731,-1815.8962118531
CC(O)CN=C(N)C#N,5.0008,78.91,-0.2574,-0.0486,0.2088,1690.7002,0.145822,36.515,-1711.6908122951,-1721.287307432,-1731.363219445,-1590.625500925
CC12CCC3C1C2C3O,1.8006,81.42,-0.2421,0.0894,0.3315,1102.7141,0.183962,32.754,-2029.228564056,-2042.8618245901,-2054.716724618,-1886.6340464051
CCC1=CC2C(C)C2C1,0.2437,92.0,-0.2142,0.027,0.2412,1376.3295,0.206301,35.64,-2222.625582838,-2237.2547001551,-2250.295592193,-2068.2778216171
COC1CC1C1(C)CO1,2.7758,79.34,-0.2458,0.0807,0.3266,1344.9287,0.179976,35.947,-1955.9687708331,-1968.4725151671,-1980.327415195,-1815.4306001751
N=CN1C=NCCC1=N,1.8842,79.6,-0.246,-0.025,0.2209,1133.3921,0.138997,29.461,-1656.780009741,-1666.986443626,-1676.469359634,-1540.37771775
CCC(C)CCC(C)=O,2.5068,90.4,-0.2412,-0.0067,0.2344,2119.3586,0.225281,41.78,-2313.3470690041,-2328.0772152701,-2342.304099318,-2148.5035922491
N=C1NN=CC(=O)C=C1,2.4973,78.49,-0.2506,-0.0901,0.1605,1116.1127,0.103306,27.295,-1453.244955555,-1461.119565996,-1468.823493989,-1356.751014098
N=C1CC(N1)(C=O)C#N,2.66,70.38,-0.2644,-0.0735,0.1909,1116.4556,0.099285,30.341,-1453.077410652,-1460.164497298,-1467.867797782,-1357.581208505
O=C1CCC2CC2C1,3.0,70.63,-0.2349,-0.0109,0.224,880.3519,0.155961,27.387,-1777.141256013,-1788.7225621171,-1798.799101639,-1656.8207978261
OC1CC1C1OCC1O,2.5688,72.57,-0.2402,0.0643,0.3045,1285.7818,0.157821,33.793,-1777.2655027951,-1788.35044928,-1799.018729789,-1649.423721734
CC1CCN2CC12C#N,4.965,79.55,-0.2568,0.0189,0.2757,1105.4084,0.160843,31.798,-1868.6000652541,-1880.328208464,-1890.996488973,-1739.419179987
COC1=CC(=N)N=CO1,5.3271,74.42,-0.2187,-0.0285,0.1902,1201.0861,0.113387,28.711,-1526.800933026,-1535.0784042451,-1543.3747007341,-1424.74035923
CC1COC2CN1C2,0.3174,70.46,-0.2098,0.0808,0.2905,835.0804,0.167844,27.768,-1751.3757364731,-1763.973607157,-1774.643142684,-1623.424768846
C1CNc2c([nH]nn2)N1,5.2913,70.66,-0.1985,0.0113,0.2098,1004.6804,0.129539,27.173,-1522.665648716,-1532.606018785,-1541.495938788,-1411.7151549171
CC12CC(C)(C1)C=C2,0.1252,79.64,-0.2201,0.0179,0.238,916.9919,0.176988,31.137,-1927.68254764,-1940.6851616291,-1951.947693161,-1793.8857061691
c1cn(cc1O)C=O,2.5436,64.35,-0.2131,-0.0345,0.1786,983.6472,0.096143,25.675,-1380.486542023,-1387.688462816,-1394.800022313,-1292.724388301
CC(O)C1=NNC=C1,3.9067,66.2,-0.2419,0.0154,0.2573,969.0327,0.131755,28.497,-1553.548504151,-1562.890858143,-1571.781405655,-1446.669288744
O=C1OC2CCOCC12,3.2598,67.19,-0.2662,0.0064,0.2726,1028.9472,0.138377,27.615,-1704.247300537,-1714.7831766471,-1724.266092655,-1588.2008061491
CC12CNC(=O)C1(C)O2,4.0429,72.12,-0.2371,0.0157,0.2527,1058.186,0.146726,33.07,-1775.145149884,-1785.598822315,-1795.674734328,-1652.784032429
CCC1CCC(=O)CO1,2.9022,79.47,-0.2307,-0.0202,0.2105,1426.8084,0.182289,34.23,-2008.0545278691,-2020.9655255441,-2032.8204255721,-1866.6510223001
COC1(C)C2CC1C2,1.0459,75.1,-0.2478,0.0913,0.3391,907.4807,0.176805,30.827,-1849.388877219,-1862.124172374,-1873.386703906,-1716.278530594
CC1CC2(CC2)OCO1,1.72,78.85,-0.2492,0.0885,0.3377,1208.3536,0.183127,33.262,-1985.656849132,-1999.0711090251,-2010.926009053,-1843.2166986951
CC1C2CC1(C)C1CC21,0.1211,88.59,-0.2459,0.0926,0.3386,1077.9154,0.207432,34.209,-2195.5579821231,-2210.8873994841,-2223.928291522,-2039.7719702741
C(COCC=O)C(=O)N,4.4689,70.47,-0.2553,-0.0273,0.228,2214.3283,0.143251,35.743,-1717.966529804,-1726.944928576,-1737.02021308,-1600.7177281721
CC#CC(C#N)C(C)C,4.1103,88.55,-0.2649,0.0218,0.2867,1593.3376,0.167859,38.299,-1977.934095869,-1988.736035795,-1999.997312309,-1845.8390588061
C1CN1C1CCC=C1,1.0414,77.83,-0.228,0.0259,0.254,1055.939,0.166992,28.287,-1813.455201843,-1825.714845176,-1836.383753194,-1686.638770488
CC1(C)CCC1CCO,1.2953,89.2,-0.2613,0.0798,0.341,1624.0292,0.227402,40.286,-2285.9851665681,-2301.4564009631,-2315.682657502,-2119.051457334
OC1C2C(=O)CC12C=O,3.7614,68.41,-0.256,-0.0532,0.2028,1099.085,0.110388,30.216,-1556.0685802951,-1564.245022565,-1572.541946563,-1453.789633367
CC1CC2N1C2(C)C#N,5.2195,81.17,-0.2533,0.0245,0.2779,1232.9721,0.158703,33.525,-1849.092692971,-1860.434290637,-1871.103198655,-1720.2569376541
CC1OCCC2NC12,2.4812,71.22,-0.2402,0.0709,0.311,891.0342,0.167716,28.622,-1766.4924282831,-1778.828000205,-1789.497535732,-1638.944948943
CCC(=O)OC(C)C#N,4.0823,73.92,-0.2895,-0.0038,0.2857,1529.8796,0.144643,35.113,-1785.5674468651,-1795.0622855441,-1805.138197557,-1666.723517355
C(#Cc1nnon1)C#N,1.5513,72.96,-0.3132,-0.1196,0.1936,1527.8656,0.042087,23.714,-1039.243382769,-1042.882934969,-1047.621882937,-975.900741782
CC(CC=O)C=O,0.5858,59.36,-0.2545,-0.0412,0.2133,963.3698,0.121569,27.478,-1448.901965766,-1456.9842816861,-1465.282460702,-1352.416809435
CC1NC1(C=O)C1CC1,2.9363,80.12,-0.2418,-0.0232,0.2186,1247.6748,0.16948,34.677,-1909.284611269,-1921.185946963,-1932.447850986,-1774.625572432
CC1CC=CC2CC12,0.3388,79.41,-0.2209,0.0256,0.2466,920.6628,0.179318,29.594,-1946.061658741,-1959.24625034,-1970.508781872,-1812.31501799
CC12CC1N=C1OCC21,3.6611,75.71,-0.2339,0.0094,0.2432,1011.756,0.14883,29.392,-1776.08892342,-1787.5051946571,-1797.58110667,-1652.8881989231
CC1NC1(C)CCO,2.0071,75.37,-0.2279,0.0689,0.2968,1167.7861,0.187301,35.435,-1888.1281453341,-1900.701543167,-1912.557070704,-1749.134901834
CC1=CC(=NO)COC1,1.8472,82.74,-0.2242,-0.0312,0.1931,1293.3296,0.147285,32.606,-1732.8384931041,-1743.3831543401,-1753.4590663531,-1610.605387485
CC#CCc1cn[nH]n1,0.6694,77.68,-0.2482,-0.0039,0.2443,1584.5432,0.125186,30.233,-1618.4065793731,-1627.023532961,-1635.913452964,-1512.0827094311
CC12C3OC1C3C1CN21,1.5406,74.05,-0.2275,0.0787,0.3062,902.957,0.148632,28.355,-1741.4203061881,-1753.204925208,-1763.280837221,-1617.726987126
O=C1CC2C=CCC2N1,3.9134,76.59,-0.2333,0.0138,0.2471,1065.197,0.151105,28.571,-1842.3519912931,-1853.8190907591,-1863.894375263,-1719.5591476461
NC(=O)C1C2C3CC3C12,3.6001,74.43,-0.2125,0.0299,0.2423,1038.9827,0.147865,31.614,-1770.292622787,-1781.239517292,-1791.315429305,-1647.950958111
OC1COC2OC1C=C2,1.6117,66.76,-0.2503,-0.0029,0.2474,912.828,0.138063,28.407,-1680.1785653331,-1690.880103819,-1700.363019827,-1563.303131556
C1CC(=CC(=O)C1)CO,5.2899,80.61,-0.2282,-0.0391,0.1891,1338.6264,0.159568,32.756,-1886.056738125,-1897.4039833721,-1908.07289139,-1757.7769557821
c1cn2c(n1)[nH]c(n2)N,4.2151,69.92,-0.202,0.0258,0.2278,1024.2165,0.10519,26.79,-1422.810769055,-1430.968386055,-1438.672314048,-1325.101342665
CCN1CC(=O)C2CC12,3.2376,80.02,-0.2163,-0.014,0.2023,1257.8797,0.171217,32.595,-1929.0429871521,-1941.483980586,-1952.745884609,-1793.638467623
C#CC(=O)n1ncnn1,1.5701,66.04,-0.3021,-0.1032,0.1989,1052.3054,0.065499,25.186,-1185.359480928,-1190.600436096,-1196.5247485651,-1108.741887046
OC1(CC11CCC1)C#N,3.6458,77.45,-0.2711,0.0155,0.2865,1133.0582,0.14675,32.921,-1791.269621148,-1801.784789461,-1811.860701474,-1669.397333204
CCN=C1N=CON=N1,3.1719,72.7,-0.2587,-0.0361,0.2226,1575.6053,0.106537,35.234,-1503.704836772,-1509.35367279,-1517.650596788,-1407.64073898
CC(O)C1C(C)N1C,1.4865,75.13,-0.2153,0.073,0.2883,1079.0571,0.186108,36.05,-1880.777504908,-1893.170807658,-1905.026335195,-1741.966239018
C1NC2C3NCC1OC23,0.1916,73.06,-0.1877,0.0599,0.2476,879.7121,0.164151,28.531,-1786.947339156,-1799.518226953,-1810.187134971,-1656.547203902
COC=NC1C2CC1N2,3.1871,80.85,-0.229,0.0124,0.2413,1521.9443,0.159305,31.4,-1758.927179779,-1770.339685962,-1781.007966471,-1630.888988401
OCC12CC(CC1)O2,2.1034,66.6,-0.2493,0.072,0.3213,874.3996,0.155356,28.0,-1698.694473396,-1710.2450315591,-1720.321571081,-1577.888323243
OCC1C2C3CC1(O)C23,2.6311,74.12,-0.2331,0.0589,0.292,1035.2917,0.159281,32.283,-1823.8699687161,-1835.652705209,-1846.320985718,-1694.7719146371
CC1C2C1C(=O)C2CO,4.095,76.34,-0.2464,-0.0195,0.2268,1218.0385,0.158909,32.945,-1854.8758159151,-1866.3002447691,-1876.9691527871,-1726.2916917071
CC1=CCOC(=O)C1N,3.3448,74.25,-0.2446,0.0016,0.2462,1143.5161,0.148072,32.619,-1774.1273302861,-1784.562177447,-1794.6380894601,-1652.469022911
CC(=O)C,2.7362,35.53,-0.2431,-0.0087,0.2344,292.4367,0.083382,16.893,-929.847228763,-935.364287891,-940.6987419,-870.625439379
C1CC(=O)C(=C1)CO,2.1614,68.22,-0.2366,-0.0369,0.1997,1007.2075,0.130416,28.3,-1609.1878446541,-1618.442974895,-1627.333522407,-1502.767965835
NC1(CNC1CO)C#N,2.4068,72.87,-0.246,0.0196,0.2656,1245.13,0.148561,33.987,-1684.465706821,-1694.616292405,-1704.692204418,-1562.602204003
N=C1OCCC1CC=O,4.4533,73.68,-0.2406,-0.0162,0.2244,1354.5957,0.147904,31.043,-1770.411221988,-1780.967805895,-1791.043717908,-1648.972542763
OCC1CC2(O)CC12O,1.3004,72.04,-0.2288,0.0692,0.2981,1264.6685,0.1571,35.719,-1780.1495341591,-1791.0763483761,-1801.745256394,-1651.734837381
CCCCC(C)CCO,1.3188,93.94,-0.2609,0.081,0.3419,2525.6262,0.249968,43.372,-2420.6366752971,-2436.9418691531,-2452.354745211,-2242.166840607
CC(CCC(C)=O)C=O,4.021,80.7,-0.2449,-0.0203,0.2246,1892.2056,0.177779,38.128,-2011.2554512781,-2022.8166770941,-2034.6709496131,-1872.999530853
OCC1(CO)C2CCN12,2.6452,74.36,-0.2429,0.0734,0.3164,1128.1493,0.172136,33.198,-1837.9939412881,-1850.402931763,-1861.664835786,-1702.241154264
CCC(=NC)NC(=O)C,1.4677,86.07,-0.2393,-0.0071,0.2323,1505.0435,0.180356,38.167,-1969.902608178,-1981.601258465,-1993.456158493,-1830.241067593
C(=O)C(=O)C#N,1.4415,38.68,-0.2978,-0.1503,0.1475,551.5682,0.035739,18.042,-800.855851214,-803.407302808,-806.962141293,-757.337474555
c1c2c([nH]n1)oc(=O)o2,2.7423,57.19,-0.2413,-0.0041,0.2372,964.5842,0.068611,22.906,-1228.3758503871,-1234.3516185941,-1240.2759310631,-1150.678313516
O=C1CC2OC2C11CO1,2.2913,65.04,-0.2525,-0.0432,0.2093,959.7839,0.111972,27.465,-1547.8996681331,-1556.713659547,-1565.010583545,-1444.901595891
CC1OC(=N)CC1C#C,2.8056,79.35,-0.2593,0.0223,0.2815,1217.5277,0.147137,33.098,-1798.379298118,-1808.892583904,-1818.968495917,-1676.476262233
CCC1(C)COC(=N)C1,3.3243,83.13,-0.253,0.0332,0.2862,1329.2357,0.194334,35.936,-2073.4729686281,-2087.1030916171,-2099.55098765,-1925.2321249951
CCC1(C#C)C(O)C1O,2.2314,78.54,-0.2281,0.0359,0.264,1202.0552,0.155925,37.725,-1825.5805582501,-1836.1227094501,-1846.7916174681,-1697.8090581971
Cn1cc2c(n1)nno2,5.32,69.35,-0.2472,-0.0647,0.1826,1032.6268,0.090244,25.714,-1314.85725824,-1321.972582791,-1329.083514779,-1224.524827654
OC1C=CCC2CC12O,1.7854,75.98,-0.2472,0.0093,0.2566,1053.0775,0.159994,32.842,-1859.9153406941,-1871.7099998581,-1882.378907876,-1730.5443202001
CCC1(C)OC(=N)C1N,1.7835,80.19,-0.2439,0.0239,0.2678,1242.6525,0.181618,37.41,-1944.4558632101,-1956.777002425,-1968.631274944,-1803.0900081811
CC1CC2CC1C(C)=C2,0.2418,89.82,-0.2207,0.0305,0.2512,1097.3573,0.208141,33.893,-2231.775291567,-2247.0156026501,-2260.056494688,-2076.255971043
C1C(=C(CO1)C=O)C=O,0.604,74.35,-0.2609,-0.1129,0.148,1235.3452,0.11087,29.056,-1572.2457623151,-1580.195673836,-1588.492597834,-1470.838425388
CC1=NOC(=N)N=C1C,4.7099,77.44,-0.2479,-0.0853,0.1627,1153.082,0.122986,31.046,-1571.648373747,-1580.561511583,-1589.451431586,-1462.850235818
CCC12OC1C1(C)OC21,3.2706,75.54,-0.2427,0.0509,0.2936,1234.5812,0.156015,33.642,-1811.080080278,-1822.383399895,-1833.052307913,-1682.613300253
C1CC11C=C2CC3C2N13,0.8121,84.6,-0.2033,-0.0448,0.1586,967.3237,0.148102,28.647,-1762.6928612881,-1774.4285346061,-1784.504446619,-1639.4005204771
c12c([nH]nc1nno2)N,4.6128,64.13,-0.2441,-0.0649,0.1792,954.0256,0.079428,25.815,-1198.355819827,-1204.617104629,-1211.135040612,-1114.181135058
C(C(=O)N)NC(=O)CO,5.5015,66.92,-0.2526,0.0063,0.2589,1752.1088,0.134311,35.022,-1628.390247563,-1637.056146853,-1646.539062861,-1514.824296252
CC12COC3C1CC23,1.5913,70.85,-0.2346,0.0865,0.3211,777.7785,0.155566,26.404,-1738.041797732,-1750.0328672131,-1760.108779226,-1616.748700595
COC1=NC(C)C2CN12,1.1704,76.62,-0.2361,0.0331,0.2692,1184.6435,0.16014,31.817,-1808.4828205271,-1820.0308686541,-1830.699776672,-1679.360293597
C1C(CN1C=O)(C#N)O,3.7641,68.89,-0.2612,-0.0111,0.2501,1277.0917,0.111335,30.793,-1518.564249892,-1526.332183803,-1534.6291078011,-1417.082866903
OC12CC3C4C(CC14)C23,1.4167,77.33,-0.2412,0.0703,0.3115,872.9321,0.161864,28.187,-1883.8441413911,-1896.6999182741,-1907.368826292,-1753.546917613
N#CCCC1COCO1,3.3866,72.56,-0.2703,0.0354,0.3056,1625.5533,0.148326,30.815,-1759.488172825,-1769.9518854,-1780.027797413,-1638.35697301
C1CC12COC=N2,1.4295,58.37,-0.2303,0.0217,0.252,648.3844,0.115066,22.049,-1374.7460896911,-1383.509880385,-1391.215063396,-1282.180982083
Cc1cc(=O)nc([nH]1)N,8.0577,75.82,-0.2189,-0.0106,0.2082,1173.5097,0.125957,31.436,-1626.998432601,-1635.991891589,-1644.881811592,-1517.4416362911
CN1CC1(C)CC#C,1.4204,77.46,-0.2249,0.0545,0.2794,1062.7905,0.162564,34.159,-1789.29171278,-1800.391091972,-1811.060627499,-1663.471138208
C1C2CC3(COCO3)C12,1.3852,74.79,-0.2479,0.0841,0.332,1090.0026,0.160652,29.284,-1841.6585938481,-1853.820973286,-1864.489253795,-1712.6032103811
CCCC(O)C(O)C#N,4.0235,76.56,-0.2786,0.0099,0.2885,1697.139,0.168171,38.274,-1880.7273041881,-1891.693023963,-1902.9549279861,-1747.108675273
O=C(NC1CC1)C1CN1,3.4744,78.08,-0.2496,0.0165,0.2662,1515.338,0.160102,32.697,-1807.429860425,-1818.6603889981,-1829.329297016,-1679.6658904801
CC1COC(C)C1O,1.7691,70.87,-0.2373,0.0636,0.3009,983.7259,0.17672,32.6,-1843.9446091351,-1856.245668062,-1867.508199594,-1710.800377024
CCc1cc(c(o1)N)C,0.799,84.55,-0.1992,0.0291,0.2283,1420.6504,0.170244,35.837,-1954.5261276421,-1966.0603705711,-1977.322274594,-1820.4663599001
COC(C)C1CC(=O)C1,4.0944,79.95,-0.2344,-0.0095,0.2249,1443.9937,0.179689,36.179,-1989.3233842191,-2001.7342572211,-2013.589157249,-1848.7199526251
Cc1ccc(=O)oc1N,5.49,79.25,-0.1991,-0.0343,0.1649,1156.3095,0.124328,31.624,-1672.932091401,-1681.909862664,-1690.799155158,-1563.72732764
CN(CC=O)C(=N)C#N,1.4803,74.71,-0.2461,-0.0531,0.193,1392.0158,0.12195,33.138,-1584.664165425,-1592.628509653,-1601.518429656,-1477.673253416
NC1C=CN(C=O)C1=O,4.0308,70.34,-0.2429,-0.0409,0.2021,1152.0225,0.113306,29.674,-1546.093697231,-1554.309045059,-1562.605969057,-1443.437617394
COC12C3CC1=CCC23,1.136,82.33,-0.2085,-0.035,0.1735,1014.8303,0.158807,30.854,-1838.8467260191,-1850.7919873431,-1861.460895361,-1709.871036195
CC(O)C(=O)C(O)C#N,2.2594,65.56,-0.2873,-0.0673,0.22,1238.0291,0.121025,34.515,-1584.2198890531,-1592.2708295231,-1601.1607495261,-1476.40945029
OC1CCC1OCC=O,2.9785,72.66,-0.2517,-0.0313,0.2204,1519.5187,0.156508,33.869,-1797.4305045101,-1808.2813901381,-1818.950298156,-1670.356794465
C1C=CCN=C(C1=O)N,1.1972,76.84,-0.221,-0.0552,0.1658,1081.6964,0.137287,31.276,-1705.82674069,-1715.8725322711,-1725.355448279,-1589.742595762
NC(=O)CC(O)CC=O,1.1552,69.97,-0.2433,-0.0318,0.2115,1679.2913,0.145049,35.612,-1726.074573593,-1735.7099742881,-1745.785886301,-1605.56962776
OC1CC23COCC12O3,3.2208,67.36,-0.2465,0.059,0.3055,966.6725,0.136123,29.283,-1647.1521391541,-1657.5612584461,-1667.0441744541,-1530.679566155
CC1C2CC1(C)C(=O)O2,4.4193,74.72,-0.2567,0.0171,0.2739,1042.4122,0.159484,31.957,-1879.7038370091,-1891.4363727821,-1902.1052808,-1750.4853012021
CC(=O)C1N2CC1(O)C2,3.6076,72.98,-0.2422,-0.0191,0.2231,1101.912,0.146002,32.517,-1709.4832356331,-1720.007189072,-1730.082473576,-1587.499251087
OC1CCC2=CON=C12,2.322,69.93,-0.2565,-0.0173,0.2392,1023.6921,0.126619,27.643,-1621.9990683981,-1631.7568333481,-1640.646125842,-1512.07706185
O=CC1(CCOC1)C#N,2.9968,69.49,-0.279,-0.0554,0.2236,1078.134,0.124183,29.805,-1636.8547164641,-1645.789189606,-1654.6791096091,-1528.5039924521
CCCN=CNC(=O)C,1.7903,87.31,-0.2421,-0.0084,0.2337,2130.6293,0.18052,37.654,-1969.891313016,-1981.687227198,-1993.542127226,-1830.247970192
CC1(O)C2CCC=CC12,1.1057,84.25,-0.2186,0.021,0.2396,1155.5218,0.183331,34.318,-2039.7449873871,-2053.028725408,-2064.883625436,-1897.567135712
CC1C2NC3C2N1C3=O,4.4807,71.17,-0.2313,-0.0142,0.2171,891.3204,0.137381,28.255,-1654.9890990551,-1665.629769168,-1675.112685176,-1538.150688309
CC1CC(CCC=O)C1,2.9682,88.34,-0.2465,-0.0177,0.2287,2054.1005,0.204166,36.697,-2169.5508716181,-2183.6114657811,-2196.652357819,-2016.421732875
CCOC1C(C)C1C=O,3.0913,81.71,-0.238,-0.0163,0.2217,1441.6136,0.179523,36.745,-1982.7445798631,-1994.8868790131,-2006.741151532,-1842.514516124
C#CC1CC2NC12,2.1816,63.19,-0.2318,0.0504,0.2822,698.9296,0.113731,24.035,-1372.405481121,-1380.929563377,-1388.634746388,-1280.1698157381
N=C1COC2CC2CO1,2.7332,73.27,-0.2572,0.0182,0.2754,1062.2491,0.149496,29.691,-1738.789160951,-1750.012786925,-1760.088071429,-1615.915996152
CC12CC(=O)C1C2CO,3.1153,76.72,-0.2426,-0.0139,0.2286,1222.8109,0.15786,34.005,-1855.1814127981,-1866.375545849,-1877.043826358,-1726.9982668411
CC1CC2CC2CCO1,1.1096,85.83,-0.234,0.0849,0.3189,1260.5753,0.207608,34.45,-2163.7464133681,-2178.8223170931,-2191.862581622,-2008.2578407851
C(=O)n1nc(nn1)N,4.5489,57.39,-0.2555,-0.0798,0.1756,911.0504,0.073235,23.546,-1077.325021452,-1082.950639637,-1088.876207124,-1001.816235973
OC1CC2CC(C=O)C12,3.0251,75.35,-0.2432,-0.0329,0.2104,1054.3156,0.159461,31.089,-1847.8169671741,-1859.6448843151,-1870.313792333,-1718.885830489
CCOCC1OCC1C,1.4568,82.81,-0.2432,0.0722,0.3154,1691.7766,0.20402,37.042,-2097.7820397791,-2111.614220666,-2124.655112704,-1944.8637440601
CC1CC2(O)CC(C)C12,1.141,85.16,-0.2417,0.0727,0.3144,1203.2705,0.204925,37.172,-2148.9673214001,-2163.4571317191,-2176.498023757,-1994.152065974
N=C1OC2CC12C1CC1,2.4081,77.17,-0.2503,0.0193,0.2696,1088.1358,0.147945,30.49,-1773.337923964,-1784.407182724,-1794.483094737,-1651.015712067
CC1(O)C(OC1=O)C#N,4.6057,62.8,-0.2856,-0.0257,0.2599,1058.2631,0.098397,31.088,-1465.3044235171,-1472.1637243961,-1479.8676523891,-1369.904230247
c1c(nc[nH]c1=O)N,3.4012,64.45,-0.2171,-0.0258,0.1913,860.3171,0.098849,25.186,-1354.137439113,-1361.597893614,-1368.709453111,-1265.637334807
CC1CNC(C)C(=O)O1,3.8558,75.42,-0.225,0.0139,0.2389,1206.0681,0.171605,33.913,-1899.750239523,-1911.8649282771,-1923.1268323,-1764.5025972441
ON=C(CC=O)C1CN1,2.9974,74.35,-0.2367,-0.0465,0.1902,1235.7793,0.134525,32.739,-1596.3157525371,-1605.686971943,-1615.169887951,-1481.250054716
CC12C3C4C3C1(O)C24C,1.2185,79.45,-0.2083,0.0678,0.2761,990.5881,0.156838,33.702,-1847.9361938841,-1859.3901156611,-1870.059023679,-1719.1525218141
CC1CC2C(C=O)C12,3.4977,72.95,-0.2372,-0.0191,0.2182,973.9616,0.153438,29.221,-1750.032867213,-1761.1560917471,-1771.23200376,-1630.085149372
CC12CC1CCN2C=O,4.1644,80.57,-0.2237,0.0328,0.2565,1146.9379,0.172024,32.55,-1944.3993874,-1956.8435183791,-1968.105422402,-1808.9641199301
CC12CC(C1O)C2C#C,0.8437,82.64,-0.2525,0.0448,0.2973,1132.5399,0.157639,34.66,-1862.94244411,-1874.2545488531,-1884.922829362,-1734.3777726811
c1cnc(c(n1)CO)N,1.3012,76.1,-0.2201,-0.0364,0.1837,1103.2035,0.127164,29.788,-1611.367183411,-1620.749697979,-1629.639617982,-1501.410663868
CCC(O)C1(O)CC1O,2.6138,74.62,-0.2525,0.0596,0.3121,1327.9212,0.179957,38.698,-1923.1098895571,-1935.316194625,-1947.171094653,-1782.025786069
CC(=O)C1C2OC=NC12,3.2713,69.25,-0.239,-0.017,0.222,1015.4321,0.124234,28.66,-1630.9197363421,-1640.2809156041,-1649.170208098,-1521.698029838
CCCc1ccc(o1)N,1.4558,84.77,-0.1764,0.0413,0.2178,1607.0273,0.171045,34.963,-1951.3986227861,-1963.2001845491,-1974.462088572,-1817.0960090611
CC(C)(C#N)OCC=O,3.6481,73.56,-0.2684,-0.0385,0.2299,1520.872,0.142608,36.221,-1755.3767338571,-1764.720970376,-1774.796882389,-1635.572715577
c1(nc(no1)O)C(=N)N,5.7091,63.42,-0.2572,-0.0587,0.1985,1179.3504,0.090246,28.651,-1295.416401911,-1302.101255288,-1309.212187276,-1205.240848575
CC1CC(O1)(C=O)C#C,2.0526,76.12,-0.2475,-0.0411,0.2064,1195.9847,0.132104,33.779,-1709.460645309,-1718.6963227711,-1728.1792387791,-1595.105915185
COC=NC1CC1O,4.5117,72.38,-0.2278,0.0078,0.2356,1389.1868,0.140055,31.024,-1580.616732375,-1590.1517316301,-1599.634647638,-1468.30203401
CC(OCC(C)=O)C#N,2.0469,73.22,-0.2526,-0.033,0.2196,1473.7466,0.143698,35.544,-1760.9559163761,-1770.4225171501,-1780.498429163,-1641.129935281
CC1=CC(O)CC(=O)N1,3.6656,76.13,-0.2205,-0.01,0.2106,1248.5194,0.147873,33.213,-1785.0089638551,-1795.495266754,-1805.570551258,-1662.8436292081
CC1C=C(C)CC1O,1.653,77.45,-0.2343,0.0241,0.2584,1042.4093,0.176677,32.748,-1902.7522425791,-1915.1493103831,-1926.411841915,-1769.6707613681
CCC#CC#CC1CO1,2.1411,101.25,-0.2327,-0.0209,0.2118,2529.7523,0.133854,33.555,-1745.5066447961,-1754.4517855911,-1763.93407409,-1633.2992504701
CCOC1CC(C)C1C,0.9086,90.25,-0.2405,0.0808,0.3213,1661.9594,0.227255,39.618,-2286.394302436,-2301.8630267951,-2316.089910843,-2119.680221352
CCC(O)(COC)C#C,0.4288,81.36,-0.2566,0.0329,0.2896,1408.5963,0.177734,40.385,-1957.2476341751,-1968.78438714,-1980.639287168,-1817.242218658
OC1C2CC(C=O)=CC12,3.2737,77.7,-0.2416,-0.0633,0.1783,1145.8707,0.135984,30.273,-1740.275102263,-1750.4137651761,-1759.896681184,-1624.544244902
CNC1(COC1=O)C=O,2.6709,65.47,-0.2443,-0.0542,0.1901,1064.3101,0.122725,31.304,-1579.9892233751,-1588.543426063,-1597.433346066,-1471.614654021
OCC(CC#N)C=O,4.9995,61.86,-0.2655,-0.0406,0.2249,1120.4716,0.116784,29.984,-1483.4852417741,-1491.236232942,-1499.533784449,-1384.4900494431
O=C1NCC2(CN12)C#N,4.816,67.11,-0.2786,-0.0102,0.2684,1053.3596,0.102652,27.504,-1467.825754679,-1475.621926495,-1483.325854488,-1371.208193949
OC1=C(NN=C1)C1CO1,3.4865,68.76,-0.2147,0.0078,0.2225,1140.7786,0.113499,28.973,-1502.77737847,-1511.081205067,-1519.378129065,-1400.244917906
OC1(C=O)C2CC1N2,2.8348,61.55,-0.234,-0.0441,0.1899,797.3145,0.118166,26.965,-1426.3530573601,-1435.140065887,-1443.436989885,-1325.871923717
Cc1c(=O)[nH]c(=O)[nH]n1,1.7542,67.51,-0.2628,-0.0644,0.1984,1097.5097,0.102478,28.508,-1451.874475899,-1459.457294655,-1467.161222648,-1355.238089899
O=CC12CC1C(=O)C2,3.2371,64.51,-0.2576,-0.0494,0.2082,903.7291,0.106066,25.824,-1462.6255875961,-1470.6865682101,-1478.391123712,-1368.718238237
CC1C2CC(C)(O)C1O2,1.6271,77.49,-0.2415,0.0718,0.3134,1054.6096,0.182148,34.755,-1976.9783996621,-1990.2081719091,-2002.0624444281,-1834.4353377491
N=C1OCOC(=O)CO1,3.4358,60.33,-0.2811,-0.0261,0.2549,1067.5166,0.101517,27.209,-1410.9201010141,-1418.624029007,-1426.327957,-1314.690340846
OC1(CNC1=N)C#N,5.3542,60.48,-0.2608,-0.0093,0.2515,824.4035,0.095346,27.553,-1296.896068133,-1303.6493199911,-1310.760879488,-1209.30396935
C#CC#CC(C#C)C#C,0.3154,91.17,-0.253,-0.025,0.2279,1586.8488,0.084518,34.123,-1499.3499243121,-1504.9680123891,-1512.078944377,-1412.2234372071
CC1CCC11CC(=O)C1,3.0519,83.04,-0.2383,-0.0161,0.2221,1277.9891,0.181154,34.312,-2041.2554015501,-2054.3364541641,-2066.191354192,-1899.9071167731
CN1C2CC(C)(O)C12C,2.1604,82.76,-0.2218,0.0688,0.2907,1107.998,0.191688,38.154,-2026.388458322,-2039.771342765,-2052.219238798,-1877.811897374
COC(=O)C(O)C1CN1,2.6149,68.88,-0.2438,-0.0034,0.2404,1319.8186,0.146798,33.343,-1698.5200258941,-1708.577740146,-1718.653652159,-1577.176728037
OC1(CC2CN2C1)C#N,2.7023,72.14,-0.2443,0.0128,0.2572,1065.1996,0.137027,30.574,-1682.187849151,-1692.382987874,-1701.865903882,-1565.788694705
CCC1CC=CC1C=O,2.8898,84.18,-0.2362,-0.027,0.2092,1328.5885,0.182056,34.247,-2054.2517404491,-2067.0698667921,-2078.92476682,-1913.4839014971
c1(nnc2n1nn[nH]2)N,2.1976,62.09,-0.2221,-0.0497,0.1724,913.3335,0.080568,25.048,-1149.673044098,-1156.168389757,-1162.68632574,-1064.715855606
O=CC1=CC2(CO2)CC1,2.5891,80.13,-0.2554,-0.0661,0.1893,1318.1226,0.135543,29.877,-1741.5288652451,-1751.5796768981,-1761.062592906,-1626.2178114051
COC1C(CC1=O)C=O,1.8346,71.69,-0.2376,-0.0361,0.2015,1289.9475,0.132533,32.332,-1685.1904797161,-1694.4299222321,-1703.91283824,-1570.859594934
CC1OC1C1CC(C)O1,1.4807,79.04,-0.2478,0.0814,0.3292,1220.5608,0.181334,34.439,-1969.3027095741,-1982.1835868171,-1994.038486845,-1827.90861664
CC12CC1N1CC1(C)C2,1.4439,85.48,-0.2137,0.0889,0.3026,1130.2641,0.194653,34.42,-2092.304513718,-2106.5313977661,-2118.979293799,-1943.2196704801
CCC1(N)C(C)OC1=O,4.2665,74.62,-0.2541,0.0119,0.2661,1174.8393,0.169556,36.324,-1894.1735670401,-1905.699024843,-1916.960928866,-1759.407224164
CC(O)C1OCC11CN1,1.5226,75.19,-0.2401,0.0534,0.2935,1227.1327,0.169802,34.692,-1842.6174276001,-1854.545118672,-1865.807022695,-1707.5630580931
COC1C2CC3CN2C13,1.1309,78.46,-0.2291,0.0751,0.3042,1098.7374,0.173322,29.418,-1884.7985825801,-1897.9348559861,-1909.196760009,-1748.6272470531
CC1CC2NC(=O)C12C,3.4795,78.95,-0.2382,0.0308,0.269,1055.5791,0.170654,33.966,-1939.2155355511,-1951.3760324621,-1962.637936485,-1803.870629377
C1C(=O)CC1(C(=O)N)O,3.9514,66.04,-0.2494,-0.0276,0.2218,1169.0568,0.121385,33.81,-1599.421922087,-1607.834307741,-1616.724227744,-1491.209250055
CN1C2C=C(C)C(=O)C12,2.8839,78.35,-0.2297,-0.0606,0.1691,1063.2826,0.147056,31.84,-1801.1917934561,-1811.829953533,-1821.905865546,-1679.086072164
CCn1cnc(n1)N,2.2007,67.58,-0.2081,0.0226,0.2308,1021.9512,0.133028,28.102,-1513.856049865,-1523.244212014,-1532.134759526,-1406.414586394
C1C2OCOC=NC12,1.6352,62.25,-0.2346,0.0167,0.2514,775.7613,0.12103,24.429,-1460.7148226911,-1470.076001953,-1478.37355346,-1359.201436743
CC12C3CC(=O)C1OC23,3.7311,71.38,-0.2364,-0.0244,0.212,978.9837,0.136208,28.932,-1726.6619220171,-1737.1419498261,-1746.624865834,-1610.4447451811
CC1CCNC(=O)NC1,3.9064,79.01,-0.2319,0.0624,0.2943,1270.2396,0.185807,34.175,-1972.978029787,-1986.0766526531,-1997.931552681,-1830.665891186
CCC1NC(=O)C1CC,3.7041,83.65,-0.2407,0.0377,0.2784,1471.6749,0.193283,37.053,-2075.2921172191,-2088.410192864,-2100.858088897,-1928.086663436
CC1C2OC(=O)C(=O)C12,5.3519,66.11,-0.2551,-0.0819,0.1733,982.7407,0.112264,28.508,-1581.6985578911,-1590.218875093,-1598.5157990911,-1479.0111026041
OCC1C2CC(O)C12,1.626,67.77,-0.251,0.0705,0.3215,957.4857,0.153807,30.347,-1682.8605387991,-1693.798648178,-1703.8751877,-1562.9203510661
CC1C=CC2(CC2)C1=O,2.4651,82.87,-0.2361,-0.0151,0.221,1129.6477,0.159169,32.317,-1930.9104539361,-1942.5306655981,-1953.199573616,-1802.3514300881
Cc1cn(cn1)C=O,2.9696,66.98,-0.241,-0.0498,0.1911,1016.1315,0.107968,25.662,-1453.3717123731,-1461.287110899,-1468.991038892,-1359.236577247
N#CC1=CCC2CC1C2,4.7403,83.48,-0.2545,-0.0416,0.2129,1110.5977,0.150871,28.692,-1865.536566316,-1877.060769101,-1887.136053605,-1742.67406917
CN1C2CC1C2(C)CO,1.8719,83.19,-0.2003,0.0618,0.2621,1202.396,0.192958,36.402,-1984.8046919101,-1998.404694467,-2010.8525905,-1836.564475786
C#CC1=CCCC(=O)C1,2.5494,84.34,-0.2359,-0.0278,0.2081,1275.6554,0.13537,31.672,-1793.3742863341,-1803.2255501251,-1812.708466133,-1678.3889096651
CN(C=O)C1CC(=O)C1,2.9285,74.29,-0.2422,-0.0344,0.2078,1412.9469,0.145673,32.919,-1765.095593249,-1775.26061154,-1785.336523553,-1644.361606631
OC1(C#C)C2C3CC3C12,1.2936,78.9,-0.2152,0.0319,0.2471,1092.2035,0.134021,32.313,-1710.2054984921,-1720.2707428521,-1729.75365886,-1594.4162827941
CC12CCN(CC1=O)C2,2.1563,77.18,-0.2157,-0.0133,0.2024,995.6697,0.173191,31.162,-1941.938924611,-1954.8499222861,-1966.1111988,-1805.680365333
CC12CC1(COC2)C=O,1.4582,76.46,-0.2508,-0.0299,0.2209,1077.5971,0.158907,32.132,-1868.610732907,-1880.21149179,-1890.880399808,-1739.56789962
NC(=O)C1C2C3CC1N23,3.0459,71.17,-0.2379,0.0174,0.2553,1037.5806,0.137653,29.29,-1670.917160002,-1681.154341828,-1690.637257836,-1555.158692245
Cc1c([nH]nc1O)N,2.7097,64.04,-0.1994,0.043,0.2424,909.7159,0.119779,29.97,-1443.467737826,-1451.602136993,-1459.8996885,-1342.8228243341
CC1OC(=O)C2CC1N2,5.0095,71.64,-0.2414,0.0118,0.2532,1004.1278,0.149816,29.403,-1759.2497194051,-1770.580021909,-1780.655933922,-1636.043347327
N=COC1CC(C1)C#N,0.9828,76.72,-0.2716,0.0136,0.2852,1585.311,0.135773,31.121,-1689.312586337,-1698.863273317,-1708.346189325,-1575.200702196
O=C1CCC(CN1)C#N,0.7142,73.46,-0.2543,0.0099,0.2641,1303.8065,0.138614,30.173,-1730.1954251961,-1740.193526093,-1749.676442101,-1614.479000542
O=CNCC1CC2OC12,2.5867,72.36,-0.2491,0.0286,0.2777,1372.0383,0.147598,31.054,-1738.471013888,-1749.0903486951,-1759.166260708,-1616.968956254
CC1CC1(C)CCC=O,2.9282,88.04,-0.2462,-0.0183,0.228,1812.7026,0.20268,38.776,-2168.1195235891,-2181.7860421001,-2194.826934138,-2015.1296918441
CC(O)C12CC1C=CC2,1.4179,82.79,-0.2245,0.0226,0.2471,1188.2977,0.182585,34.552,-2038.010552511,-2051.196399128,-2063.051299156,-1896.097509634
OC1CCC1(O)C#N,4.0028,61.82,-0.2755,0.0069,0.2825,883.6186,0.117949,29.509,-1472.2258477871,-1480.5710899781,-1488.868013976,-1371.6838457711
CC1=C(OC=N)C=CN1,4.4593,79.38,-0.2021,0.023,0.2251,1309.6944,0.136209,31.905,-1710.617144396,-1720.160928777,-1729.643217276,-1595.705813789
CC(O)C(C)(O)C(N)=O,2.8141,70.81,-0.2391,0.036,0.2751,1154.8736,0.16791,39.998,-1851.4207513611,-1862.4711848511,-1873.7330888741,-1716.696451588
C#CC1C2OCOC12,0.9236,62.91,-0.2343,0.0407,0.2749,777.8007,0.106759,25.697,-1418.272623967,-1426.392590427,-1434.097145929,-1324.198357214
CC1(OC1(C)C#C)C#C,1.792,81.47,-0.2535,0.0144,0.2679,1153.8323,0.130241,37.046,-1734.807616346,-1743.620352742,-1753.10326875,-1620.481124127
CC1OC(CO)OC1=N,1.8895,69.23,-0.2609,0.0177,0.2786,1079.3723,0.14725,32.529,-1709.5516341141,-1719.9839712391,-1730.0598832521,-1587.472895709
CC#CCC1CC(=O)N1,4.0027,82.16,-0.2467,0.0361,0.2828,1756.8476,0.146141,33.904,-1803.9007498091,-1813.7557786541,-1823.831063158,-1684.3107120981
COC1C2CC1(O)C2=O,1.9747,69.55,-0.2412,-0.0021,0.2391,1145.8366,0.133826,32.16,-1652.6604131561,-1662.205452555,-1671.688368563,-1537.482391224
C1C2OC3CCC1OC23,0.5085,72.24,-0.2458,0.0811,0.3269,866.0659,0.163806,26.771,-1867.7215526541,-1880.6683183421,-1891.33722636,-1737.2630590631
CN=C1NN=NC=C1,1.0527,70.11,-0.2298,-0.0715,0.1583,916.0568,0.108566,25.415,-1349.626904421,-1357.707337814,-1365.411893316,-1254.868025349
c1c(nco1)N2CCC2,1.6981,75.49,-0.1929,0.0131,0.206,1236.7543,0.138373,27.792,-1692.219835534,-1702.6207972091,-1712.103713217,-1576.246759699
c1c(nno1)N(=O)=O,3.0014,49.41,-0.3176,-0.1063,0.2113,801.411,0.047686,20.718,-875.122796382,-879.332126754,-884.0717022309,-813.052743647
CC1C2CCC(CO)C12,1.2104,84.85,-0.257,0.0767,0.3337,1271.1213,0.207143,35.651,-2161.4528679731,-2176.0600224751,-2189.100914513,-2006.7348764421
CC1C2CC2C1CO,1.1172,74.09,-0.2504,0.0752,0.3256,982.9183,0.177215,31.727,-1866.21804109,-1878.785163833,-1890.047695365,-1733.0336484031
CC#CC1C2CC1C2O,1.3456,86.42,-0.2352,0.0534,0.2886,1530.0929,0.158504,33.348,-1864.528159353,-1875.7216648951,-1886.390572913,-1737.5310054061
CC(C)Cn1cnnn1,5.9236,76.42,-0.2797,-0.0123,0.2674,1370.5194,0.159619,32.041,-1762.7355319,-1774.0055935401,-1784.673874049,-1634.3647607521
OC1C2NCCOC12,3.4002,63.34,-0.2107,0.0603,0.2711,790.2275,0.144739,26.923,-1572.963005102,-1583.823930874,-1593.307474391,-1458.236162141
CCC1C2C(O)C2C1C,1.3323,85.23,-0.2424,0.068,0.3103,1226.9785,0.205331,37.199,-2145.436328257,-2159.8018917941,-2172.842783832,-1990.8268957831
CC1N=COCOC1=O,3.3727,66.09,-0.2642,-0.0105,0.2536,1052.4044,0.124938,29.265,-1594.874991873,-1604.13890724,-1613.028827243,-1485.359611157
CCCC1CC2CCC12,0.1622,92.76,-0.2587,0.0809,0.3396,1643.4274,0.229793,36.304,-2329.70873867,-2345.9568292071,-2360.183713255,-2162.6137596231
CC1C2NC1C2(O)C=O,2.3254,73.5,-0.2314,-0.0457,0.1857,1133.6725,0.146098,32.72,-1705.043609458,-1715.6221561801,-1725.698068193,-1582.688139584
CN=C1OC2CC12O,1.4637,64.89,-0.2455,0.0151,0.2606,929.2172,0.117313,28.322,-1446.569514813,-1455.025826097,-1463.322750095,-1346.109716476
O=C1NC2COC2CO1,4.5467,64.38,-0.2601,0.0399,0.3,982.5065,0.126973,26.966,-1589.714985366,-1599.467730244,-1608.357650247,-1479.818706687
CC1CC1CC(C)(C)C,0.1399,96.33,-0.2596,0.0767,0.3362,1636.5495,0.249804,43.072,-2468.6066008021,-2485.5003981001,-2500.913274158,-2288.945126521
CC1(CO)CCN1C=O,5.0064,77.05,-0.2324,0.0365,0.2688,1206.7985,0.169479,35.459,-1882.008050057,-1893.563000783,-1904.824904806,-1747.6590006661
C#Cc1c(cno1)C#N,1.8394,74.22,-0.2743,-0.0848,0.1895,1075.7212,0.065846,26.135,-1296.818257017,-1302.0598396941,-1307.984779672,-1220.5702659361
OC1CC2C(OC=N)C12,3.6671,73.51,-0.2568,0.0104,0.2672,1148.8417,0.147547,31.435,-1723.9793210421,-1734.6532491321,-1744.729161145,-1602.423297634
CC1C2N=COC(C)C12,2.1871,78.99,-0.2297,0.0227,0.2524,1035.8279,0.172024,32.529,-1930.113517506,-1942.5833763541,-1953.845280377,-1794.429756472
CC1(CO1)C1=NOC=N1,1.7814,65.97,-0.276,-0.0358,0.2402,1094.8494,0.112322,27.92,-1499.818673535,-1508.3226755031,-1516.6189719921,-1397.160711171
CC1(O)CC(=O)OC1=N,1.6471,66.06,-0.2801,-0.0217,0.2583,1060.1283,0.123258,31.538,-1612.3322922531,-1621.2931207731,-1630.1830407761,-1503.0923879881
CC#CC#CC1COC1,1.9858,98.34,-0.2325,-0.0111,0.2215,2254.7714,0.134471,32.632,-1746.9505430051,-1755.9659648081,-1765.448880816,-1634.9527366851
c1c(c(nc(n1)O)N)N,3.4601,72.75,-0.2049,-0.0118,0.1931,1113.3625,0.1162,29.986,-1514.26706826,-1522.799935642,-1531.09685964,-1410.47080457
N#CCC1CN1,4.3345,50.4,-0.2641,0.0237,0.2878,642.9501,0.097425,20.503,-1154.457172714,-1161.406834889,-1167.926653399,-1077.609283029
CCNC(=O)CC#CC,3.967,85.72,-0.2356,0.0375,0.2731,1774.518,0.168512,37.683,-1939.371785292,-1950.12854457,-1961.389821084,-1807.798835717
CC1C2CN1CCO2,0.2132,70.41,-0.2088,0.0809,0.2897,850.9924,0.167813,27.92,-1751.026841469,-1763.533723348,-1774.203258875,-1623.1863154261
CC1(CCCOC1)C#C,1.5158,83.81,-0.2429,0.0585,0.3014,1140.1632,0.18251,35.286,-2026.092901583,-2039.1394412021,-2050.99434123,-1884.149738274
CCC1C(=O)C2CC12O,3.8337,76.61,-0.2329,-0.0096,0.2233,1206.9962,0.157241,34.385,-1855.315072215,-1866.376173358,-1877.045081376,-1727.2241700811
Cc1c(nc([nH]1)C#C)N,3.1888,87.51,-0.1851,-0.0097,0.1754,1292.0737,0.124309,33.329,-1638.011215551,-1646.550985532,-1655.440905535,-1529.2036649871
C#CC1CC2OCC2=C1,1.2207,81.35,-0.2457,-0.005,0.2407,1224.4432,0.135857,30.118,-1741.826304511,-1752.0816840981,-1761.563972597,-1626.2140463511
CC1=C(C)C2OCC2C1,1.8801,85.04,-0.2271,0.0238,0.2509,1173.9322,0.182784,33.328,-2044.242971899,-2057.3798728141,-2069.234145333,-1902.571519987
CC#CC1C(C)CC1C,0.1376,95.14,-0.2363,0.0563,0.2926,1491.0222,0.203766,38.824,-2203.2857554581,-2216.9284286271,-2229.969320665,-2051.0288542251
N#CC1CC2OC2CN1,4.4347,71.9,-0.2515,0.0218,0.2733,1157.0144,0.138608,29.001,-1685.285233575,-1695.6548198001,-1705.137735808,-1569.002168294
CCCC1CC2CC12,0.2756,81.93,-0.2488,0.0891,0.3378,1312.9632,0.20095,32.231,-2051.549059186,-2065.7960235221,-2078.244547064,-1905.758010689
C1CC1(C(=O)C(=N)N)O,1.7949,71.56,-0.2361,-0.0596,0.1765,1187.0833,0.135347,34.104,-1641.544091221,-1651.023869684,-1660.506158183,-1526.075532622
CCC1CC1(C)C=O,2.7866,76.97,-0.2465,-0.0194,0.2272,1170.6268,0.17467,33.831,-1896.002128266,-1907.84698815,-1919.109519682,-1763.9855298281
C(C(=O)n1nnnn1)O,4.5407,57.84,-0.3121,-0.1024,0.2097,1176.2373,0.075729,26.595,-1142.817508273,-1148.49834725,-1155.016283233,-1059.6248750891
COC1C(OC1=N)C#N,2.8382,68.84,-0.2769,-0.0162,0.2608,1240.0316,0.111356,30.363,-1504.4653776801,-1512.314887761,-1520.611811759,-1402.5434833731
C1C2(N1)COCOC2,2.6577,64.05,-0.2454,0.0737,0.3191,861.9631,0.144642,26.267,-1578.566660472,-1589.450804077,-1598.934347594,-1463.879350578
CCC(=NO)CC(=O)C,2.0529,79.39,-0.2359,-0.0261,0.2097,1454.4218,0.167374,37.773,-1868.1978319851,-1879.2200275701,-1890.481931593,-1734.8904475341
CC1(C)COC1C1CC1,1.7159,85.9,-0.2389,0.076,0.3148,1314.5292,0.204701,36.669,-2148.688707404,-2163.0649385941,-2176.105203123,-1994.452642785
CCCC(N)C(F)(F)F,0.9789,64.74,-0.2564,0.0791,0.3355,1519.3915,0.155011,36.09,-1725.312777667,-1735.8762641731,-1746.5445446821,-1597.937235793
OCC12CC3C=CC1N23,1.9587,75.07,-0.2183,-0.0016,0.2166,1048.6985,0.149616,29.225,-1772.591188254,-1784.0231472161,-1794.099059229,-1649.615111979
OC12CC1C(C2)C1CC1,1.0831,83.51,-0.2466,0.0836,0.3302,1394.1917,0.182349,33.991,-2008.500059259,-2021.73987165,-2033.594144169,-1866.844295072
CC(O)C(=O)CCCO,4.0578,76.25,-0.2617,-0.0246,0.237,1975.1671,0.179038,38.585,-1946.4124362721,-1958.1380694461,-1969.9929694741,-1806.8387469471
CCC1(CC1)C#CC#N,5.6898,92.88,-0.263,-0.0364,0.2266,1583.7264,0.146695,34.214,-1844.050658156,-1854.1096274261,-1864.18491193,-1723.3216916101
CCC1(C)N=COC1C,1.5848,81.96,-0.2436,0.0254,0.269,1192.0835,0.193555,36.487,-2070.738284406,-2084.2077650911,-2096.655661124,-1922.744679319
CC1(CC=O)CCC1=O,3.977,76.2,-0.2449,-0.0321,0.2128,1252.6117,0.156034,34.453,-1875.4116754491,-1886.2349506811,-1896.9038586991,-1748.110179637
Cn1ncc(n1)N,1.318,57.15,-0.2105,0.0095,0.22,706.6413,0.104073,23.372,-1219.68296821,-1227.058081487,-1234.170268493,-1133.893075275
CC(CCC#C)C(C)=O,2.8206,85.47,-0.2423,-0.0127,0.2296,1769.3471,0.178319,39.146,-2034.9564662081,-2046.6413112971,-2058.496211325,-1895.8590562141
CC1(CC1OC=N)C=O,1.5591,76.91,-0.2539,-0.0329,0.221,1365.046,0.14453,34.075,-1746.9166575191,-1756.784864053,-1766.860776066,-1626.128705127
C1C(CO1)N(C=O)C=O,1.9065,66.9,-0.2691,-0.0464,0.2227,1198.422,0.123993,29.366,-1582.5896206711,-1591.541036556,-1600.430956559,-1473.873058912
N=C1OC=NC(=C1)C#N,4.0447,73.36,-0.2648,-0.1004,0.1644,1128.3476,0.079201,25.623,-1353.043690926,-1359.311250818,-1365.828559292,-1269.645862299
O=C1C2CC3(CN3)C1N2,2.935,72.77,-0.2341,-0.0052,0.229,1005.3774,0.138336,28.203,-1658.896597598,-1669.581193341,-1679.064109349,-1542.139763022
CCC1(C)CCOC=N1,1.9067,83.11,-0.2434,0.0298,0.2732,1240.379,0.194748,35.414,-2068.10023657,-2081.8589989041,-2094.306894937,-1919.5851715041
NC1COC(=N)NC1=N,0.9653,73.6,-0.2409,-0.0004,0.2405,1152.2431,0.139114,31.236,-1607.471607539,-1617.36679696,-1626.849712968,-1491.135831502
N#CC1(COC1)C1CN1,1.9848,71.99,-0.2661,0.0122,0.2783,1090.681,0.136721,30.211,-1659.118108275,-1669.06098838,-1678.543904388,-1543.466944557
N=C1OC2CC3C2C13,3.3182,65.41,-0.2496,0.0255,0.2751,727.8423,0.121895,23.113,-1517.821906745,-1527.632382451,-1535.929933958,-1415.973430991
Cc1c(occ1N)C,1.5514,71.98,-0.1855,0.037,0.2225,970.6225,0.14177,31.253,-1674.1726766941,-1683.873965834,-1693.357509351,-1561.0804946781
CC1OC2(CC2)C1C=O,1.418,76.55,-0.2352,-0.0331,0.2022,1205.6631,0.156848,33.38,-1846.6648606501,-1857.858366192,-1868.52727421,-1718.8927330881
CN1C(C=O)C1C=O,3.3232,63.67,-0.2413,-0.0591,0.1822,829.4798,0.115851,28.656,-1457.039502478,-1465.180176735,-1473.477728242,-1356.990095027
c1c2c(no1)CN=CN2,4.2615,69.21,-0.2181,-0.0151,0.203,972.6279,0.104231,25.492,-1452.700905252,-1460.9470010211,-1468.650929014,-1355.71436923
CCC1C2C3C(C2C)N13,1.6362,85.41,-0.2318,0.088,0.3197,1267.7606,0.194638,33.673,-2065.3975553071,-2079.5447457121,-2091.992641745,-1916.8140917601
COCC(C)C(C)=NO,0.4373,82.84,-0.2409,0.0158,0.2567,1700.6149,0.190291,39.966,-1973.1675375051,-1985.555192674,-1998.003088707,-1826.6366558971
CCC(C)C(C)CO,1.3036,81.8,-0.2617,0.0793,0.341,1410.9719,0.221258,39.176,-2142.259877699,-2156.7421579101,-2170.376673462,-1984.9427438901
CC12CC3C1C=CC3C2,0.2544,86.03,-0.225,0.02,0.245,963.5056,0.185734,30.231,-2089.593047329,-2103.8964874751,-2115.751387503,-1946.4733046451
CC1(C)CC2NC12C#N,3.3833,81.06,-0.2512,0.0102,0.2614,1087.1592,0.158853,33.853,-1853.5956975551,-1864.9661606351,-1875.635068653,-1724.6388330011
CCC(CO)N=COC,4.3717,84.21,-0.2455,0.0108,0.2563,1715.4351,0.191369,38.788,-1997.227487583,-2009.701738994,-2022.149635027,-1851.20175072
CCCC1CC1NC=O,3.4223,83.73,-0.2455,0.0276,0.2731,1616.9128,0.193359,36.812,-2063.2307667301,-2076.3300171051,-2088.777285629,-1916.4928071521
O=CC12CC3CC1OC23,3.5495,72.17,-0.2439,-0.0326,0.2112,953.0287,0.137122,27.166,-1713.883328741,-1724.7166441171,-1734.199560125,-1597.4364836111
CC(C)(O)C1CC2OC12,2.9162,77.37,-0.249,0.071,0.3201,1138.2468,0.180709,35.652,-1966.640188887,-1979.637782804,-1991.492682832,-1824.553953526
OC1C2OC2C1C#N,4.9247,57.58,-0.2765,0.0141,0.2906,785.832,0.09543,25.11,-1327.3051542731,-1334.5861412,-1341.697700697,-1239.622694194
c1c(c2c([nH]1)ocn2)O,2.3385,64.83,-0.1951,0.0091,0.2042,969.2465,0.091318,26.839,-1401.937309679,-1409.006198564,-1416.116503043,-1311.692730353
CC12CCC1(N2)C#C,1.7702,76.42,-0.2375,0.0335,0.271,919.0573,0.141147,30.345,-1661.152492453,-1671.317510744,-1680.801054261,-1547.595953777
CC#CC1CC1(O)C=O,3.5554,81.83,-0.2461,-0.0337,0.2125,1509.553,0.131939,34.969,-1720.4658981511,-1729.2704769301,-1738.753392938,-1606.9928181721
NC(=O)C12CC1(O)CC2,4.0006,73.31,-0.2246,0.0197,0.2443,1062.2746,0.147431,33.386,-1756.681325068,-1767.264891862,-1777.340176366,-1634.249926605
O=C1C2C3CCN1C23,4.0082,63.71,-0.2418,0.0019,0.2437,703.9721,0.121671,23.147,-1521.060480694,-1530.768044924,-1539.065596431,-1419.3557045011
OCC12OC3C1CC23O,3.1331,68.02,-0.2361,0.0638,0.2999,1033.8627,0.13427,31.361,-1621.5855399671,-1631.5698356661,-1641.052751674,-1505.700942901
O=C1C2CC3COC2C13,2.4068,70.65,-0.233,-0.0119,0.2211,920.2282,0.139252,25.997,-1738.5124294821,-1749.6927573351,-1759.175673343,-1621.5020812701
CC1(CC1)C(=O)C=O,1.6925,66.59,-0.2481,-0.0918,0.1564,945.1734,0.128136,29.756,-1592.4779074931,-1601.4826616431,-1610.373209155,-1486.48096974
CCC12CN3CC3C1O2,1.3219,77.71,-0.2227,0.0676,0.2903,1163.8712,0.171612,31.658,-1904.663007484,-1917.3819874051,-1928.643263919,-1768.8681773571
CC1C(C(N)=O)C1(C)O,2.8202,77.47,-0.2422,0.025,0.2672,1228.609,0.16879,38.395,-1893.5379004231,-1904.8870281971,-1916.1489322201,-1758.717591773
CCC1OC1C(F)(F)F,2.2599,58.32,-0.2867,0.0694,0.3561,1271.7629,0.119161,31.741,-1518.5862127071,-1527.169908318,-1536.059828321,-1410.9320236851
CCC1(CC1C)C(C)=O,2.753,87.01,-0.2372,-0.0066,0.2307,1323.4764,0.203193,39.307,-2177.5327860981,-2191.3084911751,-2204.349383213,-2023.7987286791
CCOC1CCC2OC12,2.5826,79.04,-0.2462,0.0831,0.3293,1452.288,0.18246,33.147,-1980.0877067571,-1993.167504353,-2005.022404381,-1838.7438145431
CCC1(CC(=O)C1)C#N,2.6395,76.84,-0.263,-0.0403,0.2227,1251.1239,0.145643,33.644,-1819.8965817281,-1830.1419211711,-1840.217833184,-1698.587169357
O=CC12NC1CC1CC21,2.4443,76.47,-0.2466,-0.0339,0.2127,1057.126,0.149329,29.211,-1791.063798196,-1802.478186906,-1812.55347141,-1667.996105607
CC1C2CC3N1C2C3=O,3.6706,75.38,-0.2428,-0.0179,0.2249,1014.9692,0.149236,28.625,-1776.024917502,-1787.557905413,-1797.633817426,-1652.8235654961
CC1CCC2=CN=CN12,4.3701,80.96,-0.2098,0.0406,0.2503,1092.0934,0.163278,29.306,-1901.372977797,-1913.5617126131,-1924.229993122,-1771.7948793331
c1cc(n(c1)C=O)O,3.7636,62.81,-0.2071,-0.0295,0.1775,859.6332,0.096208,25.619,-1381.3456018441,-1388.5462676191,-1395.657827116,-1293.5909782301
ON=C1C2OC1C1NC21,2.2615,67.83,-0.2398,0.0149,0.2548,969.1343,0.113242,27.538,-1429.4780521801,-1438.48280633,-1446.779102819,-1325.708143868
CC12OC1C=CC2=NO,1.7955,75.3,-0.2392,-0.0507,0.1885,1083.9832,0.123324,30.778,-1594.0121669981,-1603.1919961591,-1612.081916162,-1484.5350643311
COCCN1CC(=O)C1,3.5558,78.02,-0.2274,-0.0181,0.2092,1624.1676,0.168532,34.247,-1858.409319094,-1870.1148719801,-1881.376776003,-1724.220284498
C1C(CO1)NCC#N,2.8345,65.79,-0.2534,0.015,0.2684,1325.8219,0.13088,27.81,-1519.534378806,-1528.669654828,-1537.56020234,-1413.385583875
C1CC2CCC=CC2=C1,0.4049,94.6,-0.2059,-0.0111,0.1948,1172.1684,0.186507,30.47,-2118.5368999541,-2132.5560785231,-2144.410978551,-1976.0045056941
N#CC1CC2(CC2)O1,4.2753,66.17,-0.255,0.0007,0.2557,990.9833,0.11852,26.821,-1509.143457275,-1517.9279557661,-1526.224879764,-1408.890109399
CC1OC2CCC2C1O,1.2415,76.78,-0.2392,0.058,0.2972,1051.3581,0.183517,33.38,-1981.9746263201,-1995.3004074441,-2007.155307472,-1839.721473565
CC(CO)C(C)(C)C=O,3.6139,81.83,-0.2447,-0.0196,0.225,1394.4208,0.201781,41.313,-2117.0704114211,-2130.347874352,-2143.38876639,-1963.725409582
OC1(CC1)C12CC1OC2,2.0204,74.98,-0.2278,0.0737,0.3015,1120.4163,0.158268,32.505,-1817.6381768371,-1829.3562799031,-1840.025187921,-1688.819364263
OC1C2C1C(C#C)C2O,1.5592,74.3,-0.2478,0.0355,0.2833,1137.7251,0.134227,33.223,-1687.3629158741,-1697.0673425591,-1706.549631058,-1571.903142401
C#CC(=O)N1CCN=C1,1.2092,77.13,-0.2463,-0.0492,0.1971,1192.5162,0.112984,29.294,-1566.177750285,-1574.339759848,-1582.636683846,-1464.1039988
Cc1cc2c(o1)cco2,0.6168,76.24,-0.1937,0.0024,0.1961,1101.0509,0.114198,27.074,-1633.7943550711,-1642.7175330511,-1651.01382954,-1530.7536122171
CC1(CC(=O)C1)C2CC2,2.9393,82.87,-0.2369,-0.0161,0.2208,1339.4647,0.180879,35.051,-2037.121372258,-2050.083825671,-2061.938725699,-1896.1219824851
C1C2C=CC3C=CC2C13,0.0741,82.96,-0.2223,0.0064,0.2286,856.1305,0.163764,27.072,-1959.612088087,-1972.7182410611,-1983.387149079,-1829.302941638
OC(C=O)C1(O)CCC1,2.5126,71.3,-0.2601,-0.0356,0.2245,1148.5056,0.15693,34.758,-1807.9582230031,-1819.042541979,-1829.711449997,-1679.487050415
C1N=CNC2=C1N=NO2,2.319,72.36,-0.2324,-0.0659,0.1664,1045.833,0.090804,26.829,-1353.8506675,-1360.650982533,-1367.761914521,-1264.2423823
c1c(c([nH]c(=O)n1)O)N,6.5524,69.97,-0.2016,-0.0424,0.1592,1101.3218,0.101863,30.17,-1437.733560584,-1444.947404048,-1452.651332041,-1341.574081424
CC1(CO)CCC1O,1.7687,70.2,-0.2466,0.0577,0.3043,1026.3659,0.175841,34.155,-1827.0897173951,-1839.163618064,-1850.426149596,-1694.202136465
C(=O)Oc1nc(no1)N,3.282,59.67,-0.253,-0.0447,0.2083,1313.7217,0.077277,27.195,-1237.683063875,-1243.463676783,-1249.981612766,-1154.631620216
C1C(=CC(=O)N1)N,5.8308,58.17,-0.2205,-0.0004,0.2201,720.0313,0.103848,24.108,-1296.555958255,-1304.115559178,-1311.227746184,-1210.422190388
CC(O)C1C(C)C1C#C,2.1115,85.2,-0.238,0.049,0.287,1293.5733,0.179322,39.035,-2010.8387853021,-2022.893860701,-2034.748760729,-1870.350815364
OC1C(=O)C2OCC12O,2.616,61.36,-0.242,-0.0488,0.1932,973.9134,0.109944,30.83,-1481.7853198931,-1489.772254445,-1498.069178443,-1379.370831021
COC(CC#N)C(C)O,3.491,76.34,-0.263,0.0352,0.2981,1437.0519,0.167827,37.904,-1879.00667451,-1889.978669375,-1901.240573398,-1745.6064187271
CC(=O)N1C2CCC12C,3.4047,81.86,-0.2292,0.0176,0.2468,1209.0289,0.169038,34.628,-1923.110517066,-1934.96792713,-1946.229831153,-1788.428260396
CC1=CCCOCOC1,2.0154,81.03,-0.2399,0.0096,0.2495,1176.9626,0.183883,33.427,-1984.9301937101,-1998.173771155,-2010.028671183,-1842.7046513511
OC1CC2CC12CC#C,1.8271,81.09,-0.2445,0.0534,0.2979,1215.7522,0.157543,34.483,-1870.8609801811,-1882.051975687,-1892.720256196,-1742.989706197
CNc1c(ncn1C)O,2.2384,75.57,-0.1885,0.0345,0.2231,1171.5412,0.148408,33.528,-1719.392857761,-1729.456219594,-1739.531504098,-1597.81361652
CC1OC(=N)N2CC12C,4.3832,77.06,-0.252,0.0316,0.2836,1088.7065,0.159307,32.666,-1817.954441373,-1829.4830367211,-1840.151944739,-1688.721472859
CC12CC(C)(C1)OCC2,1.2737,85.39,-0.233,0.0799,0.3129,1138.5898,0.206235,35.429,-2167.5735907591,-2182.5936461831,-2195.634538221,-2011.8202093781
CN(C)c1[nH]cc(n1)O,3.5783,76.64,-0.1678,0.0585,0.2263,1302.1824,0.147852,34.214,-1722.034043142,-1732.131290461,-1742.207202474,-1599.986680187
CCn1ccc(=O)nn1,7.4009,76.78,-0.2288,-0.0598,0.169,1253.2368,0.124457,29.592,-1575.176856854,-1584.2820124441,-1593.171932447,-1466.2130565491
CC(CO)C(=O)CC=O,2.2686,73.41,-0.2501,-0.0436,0.2065,1545.1412,0.155223,36.458,-1824.0808117401,-1834.278460499,-1844.947368517,-1697.7048917031
C#CC1(CCC1)C=O,2.1733,71.54,-0.2507,-0.0301,0.2206,916.4734,0.128463,29.705,-1615.336805345,-1624.462041223,-1633.352588735,-1509.0756863031
CC12CC(OC=O)C1N2,4.1297,74.91,-0.2642,0.0056,0.2698,1463.4033,0.146532,31.722,-1740.5888567631,-1751.0808072431,-1761.1560917471,-1619.189083096
CN1CC=CC(=NO)C1,1.2985,85.26,-0.2168,-0.0295,0.1874,1325.0161,0.159688,32.931,-1790.340907828,-1801.8375002171,-1812.506408235,-1661.166297651
CC#CC(C)(C#C)C#C,0.925,89.06,-0.2516,0.0307,0.2824,1413.0008,0.130433,38.299,-1774.8539857081,-1783.1496546881,-1792.632570696,-1662.418178106
N#CC1CCC1C1CO1,4.8354,75.71,-0.278,0.0249,0.3029,1144.6632,0.148223,30.681,-1788.0103394021,-1798.7984741301,-1808.874386143,-1666.1380514581
C1C2CCC3=CN=C1N23,3.5707,77.56,-0.2021,-0.0171,0.185,868.1755,0.140252,25.669,-1719.168837048,-1730.4125433101,-1739.895459318,-1601.8811298581
NC(C#N)C12CC1CO2,3.6041,72.21,-0.2545,0.0152,0.2697,1133.8322,0.136279,31.438,-1661.264816564,-1671.058977036,-1680.541893044,-1545.743547209
CCC1C(C)C2OCC12,1.6966,84.61,-0.2374,0.0696,0.3069,1241.6364,0.205944,35.199,-2145.1777945491,-2159.8050293391,-2172.845921377,-1990.6649984611
CC1CC2(CC2)C1C=O,2.9665,83.67,-0.2399,-0.02,0.2199,1262.1801,0.181013,34.826,-2030.1547673401,-2042.9747762101,-2054.829676238,-1889.2589165521
COC1(CC(O)C1)C=O,2.9138,72.16,-0.2469,-0.0343,0.2125,1244.5665,0.156073,35.099,-1799.0814806891,-1809.920443646,-1820.589351664,-1671.0294841131
CC1(C(O1)(C#C)C#C)C,1.8099,82.54,-0.2568,-0.0024,0.2545,1159.6724,0.130192,37.054,-1735.439517909,-1744.299944989,-1753.782860997,-1620.989406417
OC1C2C1C1(CN21)C#C,1.503,76.35,-0.2232,0.0124,0.2356,1165.0582,0.12233,31.533,-1587.8675988701,-1597.0857060801,-1605.975626083,-1478.5015652961
CCC1NC=CC1=NO,2.4043,83.88,-0.1854,-0.0107,0.1747,1330.1456,0.159375,34.192,-1799.7409926481,-1810.9081428121,-1821.57705083,-1671.124237972
CC12OC(C1O)C2CO,2.6647,71.87,-0.2475,0.062,0.3095,1171.4476,0.157453,34.245,-1764.7285004841,-1775.9301636431,-1786.598444152,-1636.148768839
CC12CC1(O)C(O)C2O,2.6123,72.08,-0.2224,0.0494,0.2717,1065.823,0.157791,35.116,-1790.4174639261,-1801.6316772651,-1812.3005852831,-1661.442401611
CC1OCC=C1CC#C,1.4667,83.42,-0.2306,0.0116,0.2422,1278.8616,0.157426,34.185,-1896.113197359,-1907.157983268,-1917.826263777,-1768.630978955
CN=C1N=COC(N)=N1,4.8014,76.08,-0.2257,-0.0294,0.1963,1206.1924,0.113496,29.988,-1488.66470106,-1496.839888312,-1505.13681231,-1385.684826579
Cn1cnc2c1cco2,4.4309,73.56,-0.1999,0.0052,0.2051,1006.2415,0.115723,26.457,-1586.510296903,-1595.452927662,-1603.74985166,-1483.19909767
CC1(C)C2C3OC1(C)C23,1.5667,80.85,-0.2243,0.0814,0.3057,1002.6913,0.1806,34.911,-2006.2479294581,-2019.4701715971,-2031.325071625,-1863.8799425561
C#CC12CC(O1)C=C2,1.8664,67.85,-0.2416,-0.0072,0.2344,800.0709,0.106641,25.708,-1456.0160352991,-1464.4685815291,-1472.173137031,-1361.5602430741
N=C1OCOC(=O)C=C1,2.9538,69.14,-0.2812,-0.0867,0.1944,1077.2896,0.102567,26.827,-1473.8774514751,-1481.79347751,-1489.497405503,-1377.42618063
CC1=CNC(F)=NC1=N,5.0464,72.37,-0.2172,-0.0157,0.2015,1135.3374,0.113688,29.438,-1529.908357594,-1538.334548446,-1546.631472444,-1426.855692069
C1CC23CCC12COC3,1.4991,80.33,-0.2453,0.0802,0.3255,966.2872,0.185023,30.435,-2020.9021471351,-2034.9156781231,-2046.770578151,-1878.1670674681
C[NH2+]C1CC1(N)C([O-])=O,12.7426,73.59,-0.1793,0.0146,0.194,1298.6299,0.158865,33.691,-1739.6808512401,-1750.8919270341,-1761.560207543,-1610.849488486
O=C1C2COC(=O)C1N2,4.2313,62.6,-0.2646,-0.0435,0.2211,923.6772,0.102529,25.981,-1457.7398025221,-1465.866044072,-1473.5699720651,-1360.901986133
NC1=CN=C(N)C(=N)O1,2.6834,78.42,-0.1799,-0.0304,0.1495,1107.65,0.114381,31.171,-1488.568692183,-1496.868126217,-1505.164422706,-1385.024687111
C1CC2OC2CCO1,1.7208,67.0,-0.2431,0.0834,0.3265,882.9739,0.155714,27.176,-1700.236263009,-1711.90102781,-1721.977567332,-1579.257547881
CC12NC1C(O)C2=NO,3.0763,73.24,-0.2328,0.0014,0.2342,1142.9001,0.134597,33.173,-1579.524239206,-1589.111321708,-1598.594237716,-1463.649682284
CCC(OC)C1CO1,2.4511,71.48,-0.249,0.083,0.332,1113.9651,0.174968,33.113,-1816.0700318461,-1827.978897648,-1839.24142918,-1683.831922731
CN1C(CNC1=O)C#C,3.6113,74.56,-0.2408,0.0307,0.2715,1100.2352,0.136578,32.177,-1696.880344877,-1706.49817532,-1715.980463819,-1581.37915581
CN1CC1C1(C)CO1,1.5753,71.35,-0.2223,0.0893,0.3116,936.4523,0.164039,31.62,-1742.851026708,-1754.4599432081,-1765.129478735,-1616.092326181
COC(C#C)(C#C)C#C,1.2203,79.41,-0.2695,-0.0099,0.2596,1120.4804,0.106373,36.459,-1572.817423014,-1579.8373661971,-1588.134290195,-1471.966059061
[NH3+]CC1C(O)C1C([O-])=O,6.4896,68.3,-0.2505,0.0169,0.2673,1162.5229,0.14924,32.114,-1708.2890860061,-1718.989996983,-1729.065908996,-1585.7585411211
C1CC(=O)NC(=O)C1=O,2.855,64.38,-0.2635,-0.0891,0.1745,1092.4123,0.101847,27.741,-1504.3637212221,-1512.051333981,-1519.754634465,-1408.251305237
CN1C2CCC3NC3C12,2.2764,81.64,-0.2034,0.0687,0.2722,1033.767,0.185626,31.7,-1959.656641226,-1973.4128935241,-1985.267166043,-1816.678715576
CC1CC2NC2CO1,2.4976,71.31,-0.2394,0.0717,0.3111,931.0155,0.167596,28.684,-1766.339943596,-1778.653552703,-1789.32308823,-1638.84643003
O=CC1C2COC(=O)C12,4.633,66.11,-0.2611,-0.0415,0.2195,1052.8696,0.113139,27.399,-1582.9604784901,-1591.640182978,-1599.937106976,-1480.2541979331
Cc1ccc(nc1N)O,2.3133,80.89,-0.198,0.0001,0.1981,1183.202,0.137983,31.963,-1745.12135427,-1755.1382804371,-1764.621196445,-1628.8169536831
OC12CC(=O)C1C2C#N,4.7429,67.19,-0.2639,-0.0365,0.2274,1038.0238,0.099547,29.568,-1495.4248555171,-1502.89033009,-1510.594258083,-1399.4900245791
NC(C#N)C1(CC1)C#C,4.715,78.46,-0.261,0.0193,0.2803,1137.6133,0.134556,34.77,-1712.199722094,-1721.405279124,-1730.888195132,-1597.417658341
CC12CC(CO1)C1OC21,2.6987,73.16,-0.2397,0.0799,0.3196,913.8643,0.160812,29.376,-1849.961165427,-1862.4730673781,-1873.1419753961,-1719.7706181791
CC1OCC(O)C1(C)C,1.6324,80.64,-0.2406,0.0676,0.3082,1112.4046,0.204424,38.543,-2119.427335225,-2133.5795457021,-2146.62043774,-1964.5838418941
OC1CC=C(CC#C)C1,1.6681,82.88,-0.2446,0.0142,0.2588,1334.4054,0.158198,34.28,-1899.9064892641,-1911.1075249141,-1921.776432932,-1772.196485093
CC(O)C12CC(C)(C1)C2,1.5395,86.57,-0.2553,0.074,0.3293,1352.9239,0.204623,37.386,-2140.6183141551,-2155.0221557411,-2168.063047779,-1986.010136699
COC1COC1CC#C,2.907,78.58,-0.2455,0.0539,0.2994,1467.8966,0.156476,34.579,-1818.1928947931,-1828.927691256,-1839.596599274,-1691.125459838
N#CCNC1C2CC1O2,2.5962,73.92,-0.2437,0.0154,0.2591,1520.9012,0.136145,29.872,-1637.558781562,-1647.579472783,-1657.061761282,-1522.279730681
CC1CC1C1OC2CC12,1.6003,81.55,-0.2311,0.0738,0.3049,1230.5087,0.182425,33.069,-2000.125951654,-2013.4655379761,-2025.320438004,-1858.4293993821
CC1(CN1C(=O)CO)C,4.1951,77.53,-0.2559,0.0013,0.2572,1399.1915,0.168208,36.586,-1880.588624699,-1892.040663949,-1903.301940463,-1746.1172110531
CCC1(CO)CN1,2.2564,63.32,-0.246,0.0656,0.3116,793.4395,0.160118,29.25,-1609.5455247841,-1620.552660153,-1630.629827184,-1491.667331625
OC1COC(=O)C11CN1,3.9513,64.66,-0.2574,-0.0093,0.2481,1007.4908,0.124919,29.69,-1576.8284605421,-1586.023349919,-1594.913269922,-1467.530825449
COC(=N)OCCCO,2.4393,74.26,-0.256,0.0613,0.3173,2201.6022,0.168874,36.645,-1822.56851505,-1833.556825149,-1844.818729172,-1689.20402728
CC(C)CCCC#C,0.8291,85.01,-0.2576,0.0585,0.3161,1731.9186,0.197546,37.213,-2054.116198505,-2067.1997611551,-2079.648284697,-1909.860037022
O=CC1C2C(CN12)C#C,1.6542,76.96,-0.2472,-0.046,0.2013,1159.3909,0.122715,30.526,-1623.685185081,-1632.754572658,-1641.644492661,-1514.8839096071
CCC1OC1(C)C(C)C,1.6568,89.51,-0.2523,0.0815,0.3338,1586.9183,0.225612,41.75,-2291.44951494,-2306.494043215,-2320.720927263,-2125.206065606
CC1NC(=O)COC1=N,1.8208,70.47,-0.2519,0.0096,0.2615,1107.1177,0.137198,31.099,-1668.314880179,-1678.157986353,-1687.640902361,-1552.494289031
C1OC2CC1OCC=C2,0.6228,74.95,-0.235,0.0037,0.2386,935.3553,0.162233,28.829,-1859.0487507651,-1871.4709189291,-1882.139826947,-1729.227806318
CC1COCC(=O)C1O,1.8232,71.58,-0.2306,-0.0303,0.2003,1133.0593,0.158899,33.436,-1820.4550647381,-1831.728263923,-1842.397171941,-1691.779951725
O=COC1=CN=NO1,2.8589,58.18,-0.2695,-0.0881,0.1814,1157.401,0.057541,24.895,-1076.7244953391,-1080.7945187131,-1086.1270901951,-1009.6732761621
CC1C2C3NC3(C)C12,1.6446,74.6,-0.2475,0.094,0.3414,874.5583,0.166202,29.768,-1794.802496818,-1806.964248747,-1817.633784274,-1667.5261013661
CC(=O)C1C2CCN12,1.8575,69.59,-0.2377,-0.0244,0.2133,915.8624,0.141852,28.238,-1631.0803786461,-1641.414196858,-1650.897740375,-1517.647459243
CCCC1CC(=O)N1C,3.8789,84.78,-0.238,0.0398,0.2778,1605.5055,0.193248,36.544,-2073.9730933011,-2087.0949340001,-2099.542202524,-1926.8554907781
OC1CC2(C1)OCC2=O,2.1547,68.85,-0.2578,-0.0454,0.2124,1049.4705,0.134856,30.605,-1674.4650958881,-1684.5805409681,-1694.063456976,-1558.443074351
c1c([nH]c(=O)o1)CCO,4.7569,67.33,-0.2156,0.0236,0.2392,1516.1538,0.124286,31.112,-1604.8379522661,-1613.584800217,-1622.47472022,-1496.359843927
Cc1cc([nH]n1)OC,2.7954,68.34,-0.2095,0.0462,0.2557,1082.3854,0.130878,28.944,-1548.1839297101,-1557.294732881,-1566.185280393,-1441.3756228201
CC1(OCC1[NH3+])C([O-])=O,6.1552,67.63,-0.2495,0.0146,0.2641,1095.5484,0.146721,34.068,-1702.5724790161,-1712.7883255361,-1722.864237549,-1580.4786803951
O=C1C=CC2C(C#C)C12,3.4352,76.99,-0.2427,-0.0587,0.184,979.176,0.112494,28.897,-1650.025502865,-1658.692029664,-1666.988326153,-1547.559558255
c1cc(ccc1N)O,1.9277,72.49,-0.1836,0.0043,0.1879,970.1908,0.120973,27.893,-1567.580860409,-1576.492115718,-1584.789667225,-1466.489788018
OCC12CC1OC21CC1,1.3505,75.32,-0.2305,0.0637,0.2942,1079.3725,0.157831,33.052,-1817.2328060231,-1828.730025921,-1839.398933939,-1688.479254385
CCC1CN2CC12C#C,1.8609,86.74,-0.2313,0.0197,0.2509,1310.8619,0.169721,34.801,-1930.77616701,-1942.816809702,-1954.078713725,-1796.0393170571
CCC1OC2CC12,1.5634,63.72,-0.232,0.0879,0.3199,790.315,0.148256,25.961,-1587.677463643,-1598.4731284791,-1607.957299505,-1475.981489152
CC1(O)CC2C(CO)C12,1.8226,78.54,-0.2457,0.0715,0.3171,1296.5412,0.181129,36.468,-1961.5291280821,-1974.268188291,-1986.123088319,-1819.910386926
C1C(O1)(C(=O)N)C(=O)N,3.1519,62.46,-0.2527,-0.0092,0.2435,1067.5644,0.112127,32.087,-1492.527646464,-1500.444927517,-1508.741224006,-1389.933062509
O=CC#CC1CC1C=O,3.7889,81.59,-0.2624,-0.0694,0.193,1688.1381,0.109858,31.037,-1594.3698471281,-1601.957058447,-1610.253982445,-1493.950209367
CC1(CN1CC#N)C#N,1.805,74.34,-0.2782,-0.0063,0.2719,1239.0704,0.123025,32.377,-1622.274544849,-1630.7923520151,-1639.682272018,-1513.7594134791
OCC1C2CN1CCO2,2.1359,74.01,-0.2245,0.0721,0.2966,1135.497,0.173708,30.747,-1843.473977385,-1856.385602569,-1867.647506592,-1707.21353558
OCC1C2CC3CC3C12,1.1847,81.1,-0.2406,0.0709,0.3115,1183.7693,0.184475,32.468,-2014.8655105551,-2028.4128023561,-2040.267702384,-1872.783040248
CC12CC=CC1(O2)C=O,3.0601,74.36,-0.2551,-0.04,0.2151,1061.5363,0.13409,31.156,-1740.6045444881,-1750.5536996831,-1760.0366156911,-1624.945850662
O=C1NC2CC2C11CC1,3.527,76.29,-0.237,0.0274,0.2644,1010.3201,0.149683,29.936,-1814.698924681,-1826.023579604,-1836.099491617,-1691.740418658
O=COC1CC=CC1=O,6.0079,69.67,-0.2556,-0.0699,0.1857,1206.9698,0.112083,28.45,-1592.3812711071,-1600.685725213,-1608.982649211,-1490.416706188
OC1(CC2NC12)C1CO1,1.4173,70.9,-0.2418,0.0709,0.3127,1079.3051,0.147643,30.858,-1701.891004242,-1712.962145529,-1723.038057542,-1579.08247287
N=C1COCC(N1)C#C,1.9295,75.91,-0.2337,0.0156,0.2493,1109.2995,0.137253,31.254,-1667.551829235,-1677.508514538,-1686.991430546,-1551.783948843
CC(O)C1OC1(C)C,1.1097,71.68,-0.2535,0.0717,0.3252,1137.6138,0.173358,35.765,-1831.7941523681,-1843.381106053,-1854.643637585,-1699.684682598
N=C1OC=C(NC=O)O1,2.3901,64.3,-0.2164,-0.023,0.1933,1237.7369,0.089391,27.56,-1360.638432353,-1367.429334751,-1374.540266739,-1270.846914525
CNc1c(cc([nH]1)O)O,1.7206,72.46,-0.1656,0.0673,0.2329,1273.5635,0.135126,35.235,-1645.3292255091,-1654.277503849,-1663.760419857,-1530.429817573
CCC1CC1(N)C#N,5.2512,73.38,-0.2492,0.0306,0.2798,1153.6325,0.153143,32.782,-1713.993770325,-1724.2824078891,-1734.358947411,-1594.7375674021
CCNC(=O)CCC#N,5.1868,78.69,-0.263,0.0145,0.2775,1974.8772,0.158061,35.631,-1851.6328494031,-1861.907681769,-1872.576589787,-1725.917696343
c1c(=O)c(=O)ncon1,3.0275,61.07,-0.2687,-0.1119,0.1568,937.693,0.064435,25.359,-1192.5708143561,-1197.802984398,-1203.727924376,-1116.104450143
NC1=NC2CCC2C1=O,0.6299,75.19,-0.2325,-0.0517,0.1807,1044.6301,0.137952,29.983,-1709.727964143,-1719.9532232981,-1729.436139306,-1593.603658639
CC12C3C4CC1C2(O)C34,1.1667,78.11,-0.2134,0.0795,0.2929,958.5695,0.159747,31.135,-1886.4508137771,-1898.5780527111,-1909.246960729,-1756.9260535781
c1c(n[nH]c1O)N,2.5045,52.0,-0.1959,0.0546,0.2505,702.6858,0.092045,24.269,-1161.910097107,-1168.482626373,-1175.001817374,-1082.17064595
CC1C(=O)NC11CC1O,4.7176,73.75,-0.2382,0.0372,0.2754,1189.8883,0.145734,34.145,-1749.8188866441,-1760.039753236,-1770.11503774,-1628.028802379
CC1CCCOC1CO,2.514,81.23,-0.251,0.0766,0.3277,1292.0016,0.207198,35.863,-2120.4181719361,-2135.0610944511,-2148.101986489,-1965.270964249
CCCC(C)C1CO1,1.6917,78.7,-0.261,0.0867,0.3477,1422.1234,0.198885,34.766,-2005.4842510051,-2018.9825971041,-2031.431120646,-1860.5284169871
CN1C(C#N)C1C1CO1,3.5069,73.88,-0.2536,0.0068,0.2604,1198.8307,0.134754,31.676,-1656.812640209,-1666.347639464,-1675.830555472,-1541.798398126
CC#CC[NH2+]CC([O-])=O,5.6901,78.08,-0.2497,0.0164,0.2661,2019.8151,0.146065,34.674,-1751.3330658611,-1760.8806152961,-1770.956527309,-1632.229347625
C(C#CCO)C(F)(F)F,2.4611,59.68,-0.2606,0.0212,0.2818,1747.5219,0.095255,32.002,-1381.3493668981,-1387.815847143,-1395.5197751361,-1288.1956558481
CC1C2OC1(C)C=C2,1.6941,71.42,-0.2314,0.0051,0.2365,823.2794,0.153105,29.441,-1739.55534944,-1750.939617718,-1761.01615724,-1618.811322678
CC12NC1C(=O)NC2=O,2.9616,66.55,-0.2601,-0.0358,0.2243,1021.719,0.113631,28.956,-1546.801527383,-1555.3230996031,-1563.620023601,-1443.564374212
O=CC1=CC2NC1C2=O,3.9534,71.47,-0.2578,-0.0785,0.1793,1035.7415,0.101229,26.688,-1486.2996196391,-1494.272121484,-1501.976049477,-1389.978870666
CC1C2C3OC3(C=O)C12,2.6761,72.84,-0.2595,-0.0394,0.2201,1021.4638,0.134345,30.291,-1705.95851758,-1716.022506922,-1725.50542293,-1590.328689168
C1CCC(=O)CC=CC1,2.877,84.31,-0.2274,-0.0135,0.2139,1187.1151,0.184682,32.832,-2057.5185523031,-2070.9221445431,-2082.777044571,-1915.567231377
C1OC23COC(OC2)C13,1.2609,66.04,-0.2543,0.045,0.2993,857.5102,0.138887,26.066,-1641.5001655911,-1652.7168889661,-1662.1998049741,-1524.107664398
OCC1C2CC1C1NC21,1.8182,78.24,-0.2226,0.0797,0.3023,1128.3727,0.173518,30.697,-1882.7547857671,-1895.786892679,-1907.048796702,-1746.6531037391
C1OC23COC2=NCC13,3.6929,68.59,-0.2437,-0.0054,0.2383,920.2395,0.126256,26.233,-1589.6773348261,-1599.70241861,-1608.592338613,-1479.431533634
COCC(CC#N)OC,5.0418,77.37,-0.2601,0.0358,0.2959,1623.021,0.167974,36.729,-1869.4490849311,-1880.3815467291,-1891.643450752,-1736.2741048791
c1c2c(on1)COC=N2,2.4791,65.18,-0.232,-0.0344,0.1976,947.8144,0.092053,23.618,-1384.59233341,-1392.1720146211,-1399.282946609,-1294.234174955
c1c[nH]cc1C#CC#N,8.1173,91.85,-0.2311,-0.0434,0.1877,1642.8205,0.09174,27.434,-1510.714112302,-1517.565255564,-1524.676187552,-1421.695685562
N#CCN1CCC2CC12,4.3528,79.11,-0.2231,0.023,0.2462,1266.7227,0.161261,30.819,-1859.13346448,-1870.987736999,-1881.656017508,-1730.245625916
Cn1cnc(n1)CC#C,3.3895,76.87,-0.2542,0.0072,0.2614,1354.7976,0.124542,30.688,-1624.706142224,-1633.477463026,-1642.36675552,-1516.550573511
NC1C(=O)OCC11CO1,2.0457,64.27,-0.249,-0.0018,0.2472,1059.8569,0.12488,29.819,-1579.1552639141,-1588.317522823,-1597.207442826,-1469.806800592
CC1CC(C)OC(=O)O1,5.7884,73.04,-0.2739,0.044,0.3179,1240.7253,0.158677,32.913,-1851.3536078981,-1862.643749826,-1873.3126578441,-1722.932008521
CC12OC1C1CC21C=O,2.6624,73.75,-0.2392,-0.0288,0.2104,1065.1364,0.133552,31.081,-1699.9043107481,-1709.9086867351,-1719.390975234,-1584.1502355541
CC(O)(C#C)C(O)C#N,3.6891,71.13,-0.278,0.0009,0.2789,1154.8545,0.119783,36.875,-1602.4596931561,-1610.26967017,-1619.159590173,-1494.4879845801
OC1CNC(C=C1)C#N,3.9218,74.55,-0.245,-0.01,0.235,1290.524,0.13729,31.416,-1690.187961392,-1700.0247924761,-1709.507708484,-1574.57695825
CC1C(O)C11CC2OC12,2.1374,75.65,-0.2416,0.0668,0.3084,1145.1178,0.157752,33.05,-1821.2865141631,-1832.75298612,-1843.421894138,-1692.522922381
CC1CC2CC(C)C12,0.1882,81.14,-0.2589,0.0724,0.3313,972.7846,0.201137,32.076,-2051.2158519071,-2065.624713565,-2078.073237107,-1905.0865760591
COC(C1CN1)C1CN1,3.5109,79.1,-0.2394,0.0707,0.3101,1328.8861,0.182698,34.57,-1892.085217088,-1904.760271379,-1916.614543898,-1750.8059583011
OCC12CCC1(O)C2O,3.5862,71.38,-0.2424,0.0484,0.2908,1114.9822,0.158286,34.666,-1781.0820125331,-1792.2912058001,-1802.960113818,-1652.359836345
CC1COC(C)C=CC1,1.1314,88.37,-0.2373,0.0266,0.264,1328.8299,0.206227,36.156,-2168.990506081,-2183.5455773361,-2196.586469374,-2014.326480324
CC1CC2C3CC2C1O3,1.4994,80.66,-0.231,0.0909,0.3219,1010.1226,0.185862,29.753,-2036.6927836111,-2050.9410029651,-2062.795902993,-1893.5617457651
CC12CC(CO1)N1CC21,0.7348,77.16,-0.2226,0.0885,0.3111,929.4119,0.173442,29.969,-1910.0175417811,-1923.391641098,-1934.653545121,-1773.0724876571
CC12C3C1N1CC=C2C31,1.1957,82.05,-0.1987,-0.041,0.1577,900.3069,0.147752,29.001,-1761.024314857,-1772.6733919331,-1782.749303946,-1637.6598105111
NC(=O)C1(CN1)C#N,2.6196,59.73,-0.2805,-0.0133,0.2672,854.8996,0.09615,27.508,-1315.665489832,-1322.443214541,-1329.554774038,-1228.106649026
C#Cc1ccc[nH]c1=O,4.1825,84.07,-0.213,-0.0559,0.1571,1092.7461,0.102373,28.537,-1577.135312443,-1584.932739277,-1592.63666727,-1480.994031044
OC1CN=C2NCC12,1.6752,65.24,-0.2332,0.0175,0.2507,789.5722,0.133042,26.148,-1520.317510038,-1530.375851799,-1539.265771802,-1412.118643204
CC(C)C1C2CC1(O)C2,1.3051,86.17,-0.2577,0.0785,0.3362,1269.3435,0.205035,36.932,-2137.9771287741,-2152.4989420521,-2165.53983409,-1983.3049454
C1OCC23NC2CC=C13,2.0975,77.04,-0.2306,0.0026,0.2331,999.2091,0.150584,27.987,-1786.702610646,-1798.334744979,-1808.410029483,-1663.4472928661
C#CC#Cc1cc[nH]n1,3.237,94.91,-0.2247,-0.0352,0.1896,1630.1539,0.090216,28.515,-1470.77441947,-1477.4906482971,-1484.601580285,-1381.7785830541
CC12OC1CC=C2,1.8071,61.24,-0.2417,0.0064,0.2481,647.8958,0.125258,24.013,-1484.762222589,-1494.229450872,-1502.527629888,-1385.666001309
CC(O)C(C)C(N)C#N,1.3969,79.89,-0.2558,0.017,0.2728,1421.9139,0.18182,38.417,-1948.1694614721,-1960.3148981671,-1972.169170686,-1807.0602576241
O=C1NC23CC(OC2)C13,3.1701,69.64,-0.2541,-0.0046,0.2495,947.6969,0.125934,26.764,-1568.965145263,-1579.1100832661,-1588.000003269,-1458.492813322
CCCC1C(C)CC1=O,2.6662,86.62,-0.2351,-0.0156,0.2195,1544.3743,0.203837,37.716,-2178.2017106921,-2192.1644134511,-2205.205305489,-2024.7826627911
OC1(CC#N)COC1=N,4.2059,66.2,-0.2828,-0.0032,0.2795,1101.0046,0.111566,30.96,-1515.4367450361,-1523.331435765,-1531.628359763,-1413.2832999081
OC1(C#N)C2C3CC1N23,3.7749,68.59,-0.2703,0.0033,0.2737,947.1878,0.113295,28.053,-1528.8152369161,-1537.6116580781,-1545.908582076,-1425.4362667111
CC12CC3CN3CC1N2,0.9695,81.59,-0.2212,0.0768,0.298,1088.1868,0.1849,32.319,-1962.8858025401,-1976.545418452,-1988.40031848,-1819.9361147951
CC1(CC2CC1O2)C=O,1.8796,74.33,-0.2485,-0.0257,0.2228,1013.8666,0.159111,31.2,-1855.2843242741,-1867.1298116671,-1877.798719685,-1726.1724649971
COC(CCO)CC#C,1.1957,81.54,-0.2423,0.0455,0.2878,1724.5616,0.178485,39.414,-1954.885690299,-1966.4111481021,-1978.265420621,-1815.9112720691
ON=C1CCC1NC=O,3.3914,75.38,-0.2467,-0.0057,0.2411,1424.099,0.135063,32.458,-1619.8655377981,-1629.2687601631,-1638.751676171,-1505.141832382
CC(C)NC(=O)COC,2.9526,80.3,-0.2335,0.0351,0.2686,1566.6363,0.191904,38.903,-2020.0361847151,-2032.632172872,-2045.080068905,-1873.736853928
C1CC23OCC2OC13,1.0259,63.72,-0.232,0.0513,0.2833,761.0394,0.131483,24.665,-1545.4592856321,-1555.801261461,-1564.691808973,-1437.346387531
CN=c1ccnc[nH]1,2.4987,73.65,-0.2109,-0.0358,0.175,938.5412,0.1214,25.922,-1501.372385819,-1510.326939249,-1518.624490756,-1400.197227222
N=C1OCC2(NC12)C#N,1.0309,69.49,-0.2729,-0.0211,0.2518,1075.2186,0.102877,27.172,-1450.458815595,-1458.3484862521,-1466.052414245,-1353.738343389
CC1=C(N)C(=N)OC1=O,4.5282,74.3,-0.2339,-0.0618,0.172,1102.8971,0.112629,31.364,-1564.519871507,-1572.380049241,-1580.67634573,-1462.313088114
N=C1OC2CCOCC12,3.2679,72.45,-0.2558,0.0251,0.2809,1051.0282,0.150397,28.585,-1752.242953911,-1763.609024428,-1773.684936441,-1629.366651567
CC(O)CC1CC(=N)O1,3.6248,77.67,-0.2573,0.0313,0.2887,1592.4619,0.169612,35.22,-1878.7952039771,-1890.5748029251,-1901.836706948,-1744.3055925701
NC(=O)N1CC1C#N,6.2141,59.73,-0.2687,0.008,0.2767,881.2772,0.09574,27.186,-1312.303924119,-1319.069098648,-1326.180658145,-1224.965966481
CC(O)CCCCC#C,1.4679,89.33,-0.2561,0.0593,0.3155,2425.4065,0.202341,40.909,-2148.786598808,-2162.07598441,-2175.116876448,-1996.332659749
CC1OCCC1(N)C#N,3.7863,75.27,-0.2548,0.0281,0.2829,1110.5941,0.159868,34.112,-1823.7093264121,-1834.838198527,-1845.507106545,-1695.024800764
OCC12CC1C1CC1C2,1.5125,81.38,-0.2408,0.0736,0.3144,1195.8563,0.183974,32.859,-2022.3504379071,-2035.861961695,-2047.716861723,-1880.2001966281
CC(O)C1OC1C#N,2.4605,61.73,-0.2859,-0.0097,0.2763,987.1119,0.117079,29.551,-1463.2261137091,-1471.336667534,-1479.634219041,-1363.601529851
OC1CCN(CC#N)C1,5.2067,75.38,-0.2309,0.0282,0.259,1270.3041,0.160348,32.636,-1815.6477182891,-1826.9742557391,-1837.643163757,-1687.361660856
OC1C2C3N2CCC13O,0.3475,70.03,-0.2311,0.0719,0.3031,917.8976,0.148372,30.913,-1722.492752221,-1733.629781953,-1743.705693966,-1599.251239639
CC1(CO)C2CCN12,2.4962,70.97,-0.2344,0.0832,0.3176,954.3429,0.165881,30.638,-1745.3397274021,-1757.218472772,-1767.888008299,-1618.332533311
C1CC(C1)CCCO,1.3099,79.14,-0.2614,0.0811,0.3425,1646.3477,0.20029,33.615,-2006.4004141451,-2020.115878358,-2032.5644019,-1861.332883525
CC1CC2(O)CNC2=N1,2.2138,77.32,-0.2273,0.0123,0.2396,1115.5359,0.160175,32.52,-1800.3898369541,-1812.104802475,-1822.7737104931,-1670.835583832
NC(=O)C1CC1C#C,3.5329,68.33,-0.244,0.0166,0.2606,938.1586,0.117768,30.34,-1518.423687876,-1526.605150218,-1534.902701725,-1418.627166552
CCC#CC1OCC=C1,1.5163,87.5,-0.2392,0.0131,0.2523,1800.2242,0.158347,33.19,-1896.7714543001,-1907.7283889491,-1918.397296967,-1770.8335355451
COCC(C#N)C(N)=O,1.3041,70.55,-0.2653,0.0077,0.273,1423.8688,0.134237,34.681,-1660.4245820131,-1669.173312491,-1678.6562284991,-1546.4745951941
COC1CC(C)(C)C1C,0.9641,89.62,-0.2424,0.0795,0.3219,1350.2983,0.226465,40.636,-2284.9736220601,-2300.4335612931,-2314.660445341,-2117.581831256
N#CC12CC1OC=NC2,3.1217,70.3,-0.2687,0.0001,0.2688,1028.3689,0.114502,27.525,-1568.689668812,-1577.433379218,-1585.730303216,-1465.635748269
CN1C(CC1=O)C(N)=O,5.8552,71.09,-0.2414,0.0107,0.2521,1192.0101,0.135208,33.217,-1674.3697145201,-1683.502480506,-1692.985396514,-1559.802258845
OC1COC2C(C#N)C12,3.8614,67.66,-0.2598,0.0134,0.2732,952.7804,0.125512,29.153,-1620.20941273,-1629.606987514,-1638.496907517,-1510.713484793
OCCC1CCCOC1,0.3973,82.32,-0.2435,0.0772,0.3207,1681.9984,0.207116,35.534,-2116.0099212111,-2130.5072616381,-2143.548153676,-1961.550463388
C1CC12C(=CC(=O)N2)N,5.8541,78.16,-0.2198,-0.0036,0.2162,1111.6556,0.137168,32.06,-1713.100825018,-1723.129046347,-1732.611962355,-1596.810857138
CC1=CN=C(F)OC1=N,0.7477,68.93,-0.2394,-0.0518,0.1876,1105.5838,0.100835,28.014,-1462.538991354,-1470.2372717661,-1477.9405722501,-1366.15611899
CCC12OC3C4C1N4C23,0.5939,72.92,-0.2441,0.0627,0.3068,995.5894,0.148076,28.544,-1744.0589815331,-1755.570634138,-1765.646546151,-1621.038979628
NC(=O)C1=CCC2NC12,3.9544,75.48,-0.2385,-0.0285,0.21,1169.7722,0.137925,30.349,-1700.049265327,-1710.236873942,-1719.71978995,-1584.049206605
C(COC=O)NC(=O)N,2.6369,66.2,-0.2644,0.0104,0.2748,1399.8069,0.135324,33.949,-1625.851346149,-1634.805899579,-1644.288815587,-1511.646590676
N#CC12CNC(CN1)C2,4.2397,75.17,-0.2393,0.0277,0.267,1018.5931,0.152171,29.023,-1756.32238992,-1767.787606859,-1777.863518872,-1632.845561463
C#CC1OC11CN2CC12,2.257,75.69,-0.2393,0.0127,0.252,1151.3025,0.122783,30.036,-1604.6233441881,-1613.9631881441,-1622.853108147,-1495.443053278
OCCOC(CO)C=O,1.6157,69.09,-0.2535,-0.0389,0.2146,1567.2401,0.155819,36.119,-1748.0468012281,-1758.321633594,-1768.990541612,-1621.446232969
CCC(=O)N(C)CC,3.332,76.6,-0.2311,0.0377,0.2687,1234.467,0.186965,35.554,-1926.431294694,-1938.633834708,-1950.489362245,-1788.530544363
CC12CC3C(C13)C2=O,3.3394,68.09,-0.2319,0.0114,0.2432,772.2076,0.130557,26.568,-1623.309934699,-1633.2628549481,-1642.15340246,-1515.8044653101
CC#Cc1cnc(o1)O,0.9467,80.76,-0.2089,-0.0132,0.1958,1566.8822,0.100685,29.42,-1512.1956610511,-1519.3467536151,-1527.050054099,-1417.863488099
CC12OC(CC1O)C=C2,1.6247,74.2,-0.2381,0.005,0.243,962.2043,0.160395,31.411,-1863.750048193,-1875.8377540601,-1886.506662078,-1734.0684107441
O=CC12C3CC(C13)C2=O,3.141,70.75,-0.2449,-0.0416,0.2033,996.7183,0.112189,27.41,-1597.4816642591,-1606.2341597911,-1614.531083789,-1494.8105242061
CC12NC1C1COC2O1,2.7191,69.7,-0.2388,0.0707,0.3095,913.5485,0.149852,28.357,-1728.3580788441,-1740.0454339691,-1750.121345982,-1604.59071372
c1c2c(no1)C(=NC2)N,1.1903,69.74,-0.2387,-0.0367,0.2021,998.5829,0.104148,26.364,-1453.364809774,-1461.600865399,-1469.304793392,-1356.00929846
OC1CC2NC2C11CN1,1.9645,74.64,-0.2346,0.0668,0.3014,998.4442,0.16212,30.562,-1787.129944275,-1799.3381318701,-1810.007039888,-1657.074938971
CC1(O)CCOCC=C1,1.7125,81.11,-0.2449,0.0062,0.251,1181.719,0.182281,35.301,-1985.9448757631,-1998.8922689601,-2010.747168988,-1844.16109974
CC(O)C(=O)C(C)C#N,3.4762,72.87,-0.2808,-0.0552,0.2256,1289.0955,0.14458,35.981,-1770.9860202321,-1780.554277464,-1790.630189477,-1650.363102707
C1CC11CC2OC2CO1,0.9713,74.26,-0.2472,0.086,0.3331,1020.757,0.160316,30.116,-1843.2744295231,-1855.4851271541,-1866.154035172,-1713.6473853571
CC1CC=CCC2OC12,1.7019,82.12,-0.2424,0.0213,0.2636,1072.1837,0.184106,32.707,-2032.238724729,-2045.7201280851,-2057.575028113,-1889.9730217941
CC12NC=NC1(C)C2O,1.5741,75.96,-0.2118,0.0284,0.2401,1032.0526,0.158489,34.743,-1813.020338106,-1824.207568558,-1834.876476576,-1683.852630528
CC1NC=C(C)C1=NO,1.9588,84.26,-0.1816,-0.0085,0.1731,1204.7212,0.159006,34.899,-1802.307504458,-1813.3799007631,-1824.048808781,-1673.542657658
COCC(=O)N1CC1C,2.1702,76.91,-0.2342,-0.0003,0.2338,1266.5387,0.168953,35.363,-1866.209883473,-1877.64497998,-1888.906884003,-1732.212239122
CCN(C)C(=O)NC,3.5913,73.55,-0.2245,0.0693,0.2938,1190.6834,0.175786,35.142,-1813.235573693,-1824.483672518,-1835.74620405,-1681.88727234
CCC1OCC=C1C#N,3.1961,81.19,-0.2549,-0.0505,0.2044,1280.8123,0.147496,31.962,-1818.3861675651,-1828.797796893,-1838.873708906,-1697.034712091
OC12CC3C1C2OC3=N,2.4899,69.16,-0.242,0.0235,0.2655,989.6332,0.125644,28.164,-1610.2520999181,-1620.100226164,-1628.989518658,-1500.008181253
OCCOCC(O)C=O,1.505,69.38,-0.2623,-0.0427,0.2196,1772.6849,0.156265,35.62,-1750.3309339881,-1760.768291185,-1771.437199203,-1623.6098840011
O=CNC1CC(C1)C=O,4.1632,75.81,-0.253,-0.0265,0.2265,1596.362,0.146819,32.154,-1764.208295523,-1774.481872871,-1784.557784884,-1643.306764002
CC1=CC2(O)CC2CC1,1.1992,85.24,-0.2234,0.0226,0.246,1209.4482,0.182741,34.744,-2041.913658491,-2055.0637370951,-2066.918009614,-1899.954179948
O=C1C=CCCC2CN12,4.2039,79.27,-0.2403,-0.0291,0.2112,1048.1693,0.15002,29.285,-1811.1924043891,-1822.5333745461,-1832.609286559,-1688.2489585821
COC1(C)CC1C#N,5.3178,70.01,-0.2698,0.0333,0.3031,999.3766,0.140266,31.36,-1647.162179298,-1656.778754723,-1666.26229824,-1534.24067973
C(C#CCO)C#N,4.0288,58.96,-0.2686,0.0091,0.2777,1201.1335,0.088504,25.811,-1231.0521762721,-1236.712934961,-1243.232125962,-1154.422659719
CC12CCC1OC2=N,2.6264,69.08,-0.2572,0.0303,0.2875,834.5251,0.142672,27.976,-1646.4518391101,-1656.9657524051,-1666.449295922,-1532.388900671
CC1CC1(OC=O)C#C,3.8517,77.03,-0.2587,-0.0011,0.2576,1256.9342,0.132123,34.369,-1719.3991328511,-1728.497385842,-1737.98030185,-1605.046285254
OC12C3CCC1=CCC23,1.1403,80.72,-0.2274,-0.0061,0.2213,940.5187,0.161289,30.084,-1888.2385869181,-1900.613064398,-1911.281972416,-1758.4295651421
CC(=N)OC(N)=O,4.0603,52.65,-0.2671,-0.0025,0.2646,798.185,0.100727,26.077,-1248.9311627,-1255.760343147,-1262.872530153,-1164.181052178
CCN1CCCC1=O,3.6086,72.46,-0.2316,0.0384,0.27,1018.2863,0.167113,29.829,-1812.74172411,-1824.473004865,-1835.142540392,-1686.429809991
OCC12CN1C1CCC21,1.8153,77.71,-0.226,0.0673,0.2933,1114.4724,0.172207,31.62,-1879.0129496,-1891.829820925,-1903.091724948,-1743.066889804
C1CC23CCC(CC12)O3,1.3537,80.61,-0.2463,0.0764,0.3227,970.5684,0.186475,29.397,-2041.4794222631,-2055.8556534531,-2067.710553481,-1898.1670343161
CC(C)(CO)OC(=O)N,3.5847,71.82,-0.26,0.058,0.318,1356.981,0.167791,39.335,-1854.7534516601,-1865.732349124,-1876.9942531471,-1720.2807829961
CNC(=O)C(CO)C=O,0.8351,70.67,-0.2495,-0.0401,0.2094,1400.372,0.144947,35.553,-1721.3230754451,-1730.718140193,-1740.7940522061,-1600.964966718
c1cc2cocc2nc1,2.1062,78.42,-0.209,-0.0582,0.1508,955.8715,0.105078,24.075,-1588.0922470921,-1596.8422325881,-1604.546160581,-1490.8496873981
COC1(CC1N)C#N,4.5002,66.25,-0.2424,0.0144,0.2567,951.7026,0.129385,31.022,-1522.6738063331,-1531.444499626,-1540.335047138,-1416.016729112
CC12CC(CO)(C1)C2O,1.9686,79.17,-0.2446,0.0645,0.3091,1262.6902,0.181052,36.448,-1955.4209554761,-1968.0646343171,-1979.919534345,-1813.9239510661
O=C1C=C(ON=N1)C#C,3.5743,66.46,-0.2676,-0.0683,0.1993,1564.8147,0.058235,32.713,-1278.4033779031,-1281.2265408941,-1287.1514808721,-1208.357685778
CC1=C(C#N)C2NC2C1,4.9718,81.71,-0.2469,-0.0393,0.2077,1138.5314,0.137182,30.34,-1747.608799946,-1757.688477013,-1767.171393021,-1631.79322887
CC1(C)C(O)C2COC12,2.7606,77.7,-0.2362,0.0643,0.3005,1067.8424,0.181362,35.154,-1965.7823840841,-1978.7235021911,-1990.5784022191,-1823.813492906
N=C1C2OC3CN1C23,2.9047,62.26,-0.2352,-0.012,0.2232,683.7112,0.109211,22.385,-1364.284887152,-1373.218732785,-1380.923288287,-1268.821942982
c1ccnc(c1)C2CC2,1.7045,86.86,-0.2377,-0.0162,0.2215,1232.2407,0.150736,28.721,-1883.805235833,-1895.2077018721,-1905.283613885,-1761.376347406
CC1(OC=O)OCC=C1,4.7667,70.99,-0.2592,-0.008,0.2513,1162.9133,0.134021,31.495,-1706.239014103,-1715.937165698,-1725.419454197,-1590.905997448
c1c(c([nH]n1)C#N)CO,1.8953,71.74,-0.2596,-0.0443,0.2153,1184.5303,0.102682,28.736,-1468.541114939,-1475.8534773161,-1483.557405309,-1373.081308314
COC12CN3C1C=CC23,1.7429,76.03,-0.2228,-0.0054,0.2175,996.7592,0.148311,29.246,-1744.189503405,-1755.515413346,-1765.59069785,-1621.4230151361
c1[nH]c2c(n1)CCC=C2,3.0745,82.79,-0.1887,-0.0109,0.1777,1041.4124,0.140469,27.49,-1778.920871537,-1789.760462003,-1799.243378011,-1662.1420741461
OC1CC(CC#C)C1,1.7901,73.96,-0.2529,0.0531,0.306,1266.1559,0.152322,31.868,-1734.0495854741,-1744.689628078,-1754.7661676,-1614.813462839
OCC1C2C3NC3C12O,1.9712,71.32,-0.2128,0.0672,0.2799,1149.7814,0.146434,32.974,-1677.9942065041,-1688.661859504,-1698.737144008,-1555.666347026
CNc1conc1CO,2.8832,71.53,-0.2062,-0.0049,0.2013,1214.2997,0.136503,31.867,-1624.824741425,-1634.451356994,-1643.934273002,-1509.19052045
Cc1cocc1NC=N,3.5259,78.56,-0.1961,0.0185,0.2147,1251.9244,0.136916,31.724,-1709.7405143231,-1719.454353643,-1728.937269651,-1594.2399527651
CC#CC(C)(O)C1CC1,1.8406,87.77,-0.2475,0.0423,0.2898,1497.4991,0.179192,39.017,-2016.3790622631,-2028.2320797641,-2040.086352283,-1877.1210099651
CCC1(O)CN2CC12C,2.3852,81.58,-0.2232,0.0622,0.2854,1200.1508,0.192333,37.468,-2027.6403387771,-2041.05459867,-2053.502494703,-1879.363099622
C1CC2(C1)C3(CC3)CO2,1.5663,81.92,-0.2349,0.0666,0.3015,1102.8141,0.182651,32.588,-2012.1496516031,-2025.627289905,-2037.482189933,-1870.174485335
CN=C1OC2CCC12N,1.2288,78.76,-0.2387,0.0286,0.2673,1174.3533,0.159344,33.205,-1799.349427032,-1810.537284993,-1821.206193011,-1670.873234372
N#CCC12CCC1N2,4.421,68.72,-0.269,0.0313,0.3003,992.8034,0.131755,27.02,-1574.819176724,-1584.4715201621,-1593.362067674,-1467.796261756
CC1(O)C2CC(=O)OC12,3.2102,67.82,-0.2545,0.0075,0.262,1089.2411,0.135033,31.394,-1702.8680357551,-1712.846056364,-1722.328972372,-1586.8955874291
COCCC1(CC1)OC,0.2833,83.22,-0.2457,0.0849,0.3306,1679.8595,0.202958,38.477,-2089.2661151401,-2102.921338489,-2115.962230527,-1936.0302998671
NC(=O)C(OC=O)C=O,2.544,60.91,-0.2685,-0.0551,0.2134,1249.852,0.097819,31.575,-1433.1351746321,-1439.771082307,-1447.474382791,-1338.178002716
CC(=O)CN=C(C#N)N,3.8754,75.15,-0.2482,-0.0506,0.1977,1384.3975,0.122689,33.575,-1597.8054589031,-1606.0521821811,-1614.942102184,-1489.66244037
CCC1OC2CC(C2)O1,1.3359,78.38,-0.2406,0.0915,0.3322,1206.1332,0.183714,32.137,-1978.9870559711,-1992.575135857,-2004.430035885,-1836.562593259
C1C2CCC3COC3C12,1.8613,80.8,-0.2369,0.0781,0.315,1048.0441,0.186396,29.868,-2028.0601422981,-2042.1759572531,-2054.030857281,-1885.2372113711
CC(C)C#CC(C)(C)O,1.3188,92.11,-0.2415,0.0487,0.2902,1856.5896,0.20138,42.614,-2154.7924874471,-2167.8371445391,-2180.878036577,-2002.8267503901
CC1(C)CCC1CC=O,2.8405,86.85,-0.2455,-0.0181,0.2275,1480.6226,0.20339,37.769,-2170.1043345561,-2184.1498685031,-2197.190760541,-2016.4625209601
CC(C#CC#C)C(N)=O,2.6707,88.5,-0.2417,-0.0245,0.2172,1625.2755,0.121627,35.776,-1667.8040878531,-1675.7420767031,-1684.631996706,-1560.8056457361
CC1=NC(CC#C)CO1,1.6087,79.57,-0.243,0.0248,0.2678,1411.658,0.146522,33.06,-1796.562659563,-1806.8036064431,-1816.879518456,-1675.493583139
CNC(=O)C(C)C1CC1,3.2281,83.85,-0.2379,0.0383,0.2762,1465.9723,0.192995,37.831,-2067.832290227,-2080.71316747,-2093.160435994,-1921.295761038
O=C1CC(C#N)C2NC12,3.644,69.63,-0.2555,-0.0394,0.2161,1108.5009,0.114113,27.952,-1572.886449004,-1581.5579958751,-1589.854919873,-1469.9994458551
CC(N)C1(CO1)C#N,3.7971,65.12,-0.2576,0.0039,0.2615,928.8814,0.129713,30.658,-1528.667772301,-1537.6204432041,-1546.510990716,-1421.776634223
CC1(NCC11CN1)C#N,3.0825,76.33,-0.2533,0.0104,0.2637,1055.7972,0.147806,32.728,-1729.6582774921,-1740.1935260931,-1750.269438106,-1607.287119893
N=C1COCC2(CC2)O1,2.6104,74.03,-0.2476,0.0148,0.2624,1097.6517,0.148446,30.393,-1740.400604063,-1751.474882895,-1761.550794908,-1617.745184887
NC1=CON=NC1=N,3.3535,64.75,-0.2184,-0.0716,0.1469,792.0501,0.084171,25.403,-1159.259499091,-1165.74229457,-1172.260858062,-1077.240935246
CCC1CN=C2OCC12,3.7414,78.67,-0.2458,0.0197,0.2655,1199.2703,0.172431,31.477,-1913.4205230881,-1926.049141713,-1937.310418227,-1777.8108081161
CC1C(O)C2(C)CN12,1.8355,71.33,-0.2254,0.0644,0.2898,920.9001,0.164274,32.248,-1751.184346228,-1762.689723743,-1773.358631761,-1624.411840503
NC(CC#N)C(O)C#N,3.2526,70.03,-0.2729,-0.0122,0.2607,1420.881,0.123219,34.389,-1584.225536634,-1592.2727120501,-1601.1620045441,-1476.261358166
CC12C3CN(C13)C2C=O,3.6724,75.72,-0.2296,-0.0284,0.2012,1027.6487,0.147009,30.267,-1755.535493634,-1766.5859271241,-1776.661839137,-1632.971063263
CC(O)C(C)CO,2.0779,63.34,-0.2518,0.0657,0.3175,919.7378,0.169416,33.07,-1685.3216290971,-1696.42038078,-1707.090543816,-1561.634585125
CC1CC1(C)C(=O)C#C,2.8246,84.66,-0.2576,-0.0549,0.2027,1286.8333,0.155785,36.588,-1898.7092020921,-1909.3329294621,-1920.00183748,-1771.3882535011
OC1C=C2CN3C1C23,1.7901,67.96,-0.2143,-0.0385,0.1757,735.6587,0.119423,25.014,-1439.574044481,-1449.004249733,-1457.30180124,-1338.0399507361
CN1CC2OC2C(=O)C1,3.1614,72.82,-0.2243,-0.0302,0.1941,1105.8315,0.147982,30.419,-1742.575550257,-1753.538132487,-1763.6140445,-1619.922013608
COC(C)C(C=O)C#N,4.4903,74.32,-0.2707,-0.0458,0.2249,1355.9768,0.143887,35.453,-1756.2314011151,-1765.685451709,-1775.761363722,-1635.880194987
Cc1ccc([nH]1)O,0.8444,60.4,-0.1738,0.0626,0.2364,755.0624,0.113974,25.805,-1400.339044256,-1408.3937497801,-1416.098932791,-1308.2633936681
CC1C(C(C)=O)C1(C)C,2.4951,88.31,-0.2358,-0.0093,0.2265,1316.0273,0.202608,39.999,-2180.5297690821,-2194.1893849941,-2207.230277032,-2026.6871526061
CC1=NCCC(O1)(C)C,1.9858,83.51,-0.2364,0.0384,0.2748,1197.9436,0.193409,36.614,-2078.69258849,-2092.2474103991,-2104.695306432,-1930.27415981
OCC1C2C(=O)CC12O,3.1405,69.66,-0.2418,-0.0156,0.2262,1172.1394,0.134029,32.945,-1669.1400545141,-1678.7032916741,-1688.186207682,-1553.961405073
OC12C3CN4C(C13)C24,1.4287,62.45,-0.224,0.0714,0.2954,691.068,0.120442,24.097,-1481.474702938,-1491.1941898391,-1499.491113837,-1379.5427684871
CC#CC1=COC(=N)O1,4.3175,80.6,-0.2154,-0.026,0.1894,1561.6329,0.099811,29.503,-1498.0873762041,-1505.2265460971,-1512.9304740901,-1403.7445355991
CC1(CC=CC1O)C#N,5.0519,76.74,-0.2661,-0.0085,0.2576,1085.6503,0.147772,33.045,-1816.8926961451,-1827.4637127591,-1837.539624772,-1694.8114477041
COC1(C)CC2OC2C1,2.5183,77.55,-0.2468,0.0846,0.3314,1188.9498,0.181737,34.191,-1976.4908251691,-1989.598233161,-2001.453133189,-1834.6869688581
C#Cc1c([nH]cn1)O,3.3737,65.58,-0.202,0.0182,0.2202,858.0459,0.084358,26.277,-1291.447407486,-1297.738185211,-1304.256748703,-1210.243350323
CCC12CC1(O)C=CC2,1.2254,83.24,-0.2245,0.0211,0.2456,1176.8434,0.181828,35.239,-2038.567780503,-2051.5766695821,-2063.430942101,-1896.8530304701
CC1C(O)C2CC12C#C,1.3864,83.31,-0.2323,0.0385,0.2708,1186.8031,0.157367,35.279,-1875.8214388261,-1886.9415258151,-1897.610433833,-1747.557971717
CCn1c(=O)ncnn1,2.1959,70.22,-0.2619,-0.1007,0.1612,1054.2685,0.113423,28.059,-1468.631476235,-1477.083394956,-1485.379691445,-1365.527354972
c1cnn(c1)C2COC2,0.847,74.4,-0.2462,0.0132,0.2594,1204.7901,0.138494,27.351,-1682.906974465,-1693.30166105,-1702.783949549,-1567.550112468
N#CC12C3CC4C(C13)N24,5.419,73.16,-0.2524,0.0031,0.2555,928.4257,0.11514,25.325,-1588.26920463,-1597.681212121,-1605.97750861,-1484.594050177
CN1CC1C#CC#C,0.8257,86.37,-0.2271,-0.0227,0.2043,1309.4541,0.116809,30.265,-1521.832316764,-1529.939733044,-1538.237284551,-1422.356452539
C1CN1C1CCC11CN1,2.1893,82.95,-0.2311,0.0807,0.3118,1197.2905,0.183699,32.707,-1942.813672157,-1956.1858889471,-1968.040788975,-1800.746262066
c1c2c(no1)CCCO2,3.4049,70.27,-0.2257,-0.0079,0.2178,1026.9978,0.127336,26.427,-1624.7902284301,-1634.8284899031,-1643.718409906,-1514.5481922921
Cc1cn2c(n1)CC=C2,2.9316,82.53,-0.2043,-0.0101,0.1942,1145.7537,0.138192,28.67,-1774.572861676,-1785.0346917241,-1794.517607732,-1658.296698994
CCC1C2CCC1CC2,0.093,90.75,-0.2823,0.0749,0.3572,1228.5262,0.232974,34.361,-2361.7154627241,-2378.6236927291,-2392.850576777,-2193.2575341291
C1C2CCOCCN12,1.0065,71.49,-0.2227,0.091,0.3137,892.1025,0.168109,27.736,-1757.035240144,-1769.5866751621,-1780.256210689,-1629.199734173
C1OC23C1N1C2CCC31,0.4801,75.89,-0.2194,0.0484,0.2678,944.3806,0.149349,27.461,-1703.179907728,-1715.110108836,-1725.18539334,-1579.4081500411
NC(=O)C1(O)COC1=O,4.3096,58.09,-0.2637,-0.0222,0.2415,1001.539,0.099538,31.087,-1428.379283921,-1435.274352813,-1442.978280806,-1333.052509204
OC12COC1C2C1CN1,2.3101,71.21,-0.2295,0.0622,0.2917,1112.6649,0.147841,31.118,-1693.1861993941,-1704.102973467,-1714.1788854801,-1570.536427799
OCC1C2OC(C=O)C12,3.8341,68.64,-0.2525,-0.0352,0.2174,1137.5171,0.134163,31.162,-1649.9351415691,-1659.6558834881,-1669.1387994961,-1534.720096606
CCCn1ncc(n1)N,1.1066,80.21,-0.2088,0.0109,0.2197,1549.6283,0.161089,33.097,-1775.477102145,-1786.611621841,-1797.280529859,-1647.202339874
CCC1CC(O)C2CC12,1.4367,84.92,-0.2521,0.0758,0.3279,1368.2647,0.206763,35.8,-2166.4428195411,-2181.1252751231,-2194.166167161,-2011.6501544391
CC(C=O)C1=CON=N1,2.6219,67.17,-0.2595,-0.0499,0.2096,1229.1543,0.110691,29.204,-1505.4336240671,-1513.517822514,-1521.8147465121,-1403.5951884571
COC1C=CN(C)C1=O,3.6651,76.24,-0.2154,-0.0165,0.1989,1259.5623,0.146501,32.735,-1764.0332205121,-1774.2013763481,-1784.276660852,-1642.6177591201
O=CC12OC(C=C1)C2=O,3.0338,65.47,-0.2654,-0.0537,0.2117,941.061,0.087238,26.977,-1417.4185842181,-1424.375776501,-1431.486708489,-1327.918230566
C1C=CC(=O)COC1=O,3.1291,68.8,-0.2565,-0.0706,0.1859,1046.2124,0.112677,28.253,-1586.9206877891,-1595.452300153,-1603.749224151,-1484.42901531
CC(O)C1CC2CN12,0.1552,70.37,-0.2282,0.0708,0.299,938.4,0.165598,30.765,-1743.600272454,-1755.436974721,-1766.106510248,-1616.73928796
CC1(C#N)C2CC1OC2,4.7123,75.25,-0.2562,0.0227,0.279,987.534,0.148887,30.389,-1795.202220051,-1806.3430148371,-1816.418299341,-1672.350390558
CCOC1C2C=CC1O2,1.9479,75.72,-0.2375,0.0005,0.238,1280.868,0.158617,31.185,-1824.473632374,-1836.1773027331,-1846.846210751,-1696.1166664241
c1c(c(ncn1)C#N)F,3.3778,66.29,-0.288,-0.0992,0.1888,1011.6183,0.067263,24.081,-1279.273732886,-1284.876133238,-1290.801073216,-1202.408900458
CC1(O)C2CC1C1CC21,1.49,81.7,-0.2401,0.0752,0.3153,998.2125,0.183996,32.741,-2008.45550612,-2022.25442903,-2034.109329058,-1865.566686748
N1C2C3OC4C3C1=NC24,2.1354,78.01,-0.1648,-0.0469,0.1179,793.5666,0.114794,25.163,-1513.2454836081,-1522.817505894,-1531.114429892,-1408.922739867
C1NC1C1COCO1,2.5848,63.42,-0.2458,0.0709,0.3167,903.9672,0.144277,26.289,-1576.601302284,-1587.194281713,-1596.67782523,-1462.771169684
C1C2OCOC1C1NC21,2.0825,69.06,-0.2347,0.074,0.3087,876.1769,0.152274,26.696,-1732.4770479201,-1744.560988733,-1754.636900746,-1608.303056964
CC12CCN3C1CC23,1.5931,74.76,-0.2267,0.0926,0.3193,798.2364,0.167768,27.209,-1795.162059475,-1807.9356326791,-1818.605168206,-1667.2136018841
N#CC12CCC1C1OC21,3.1074,72.46,-0.2792,0.0095,0.2886,978.3288,0.125034,27.956,-1645.963637108,-1655.7188920221,-1664.608812025,-1536.219215607
C#CCCN1CC1,1.2041,67.34,-0.2382,0.0571,0.2953,1058.3143,0.135577,27.406,-1509.719510537,-1519.172933622,-1528.064108643,-1405.412454521
CC1=CC2(O)CCC1C2,1.6148,82.9,-0.2267,0.0273,0.254,1097.6189,0.183853,33.478,-2050.433975693,-2063.9316942831,-2075.785966802,-1907.956174716
CC1(C)CC2CC(C2)C1,0.0497,91.16,-0.2707,0.0762,0.3468,1161.5352,0.23189,35.474,-2345.503767709,-2362.3787397371,-2376.605623785,-2177.0960398341
CC1=CCC(=NO)C1,0.916,74.19,-0.2302,0.0126,0.2428,1125.6263,0.141322,29.983,-1641.2020988161,-1651.2767558111,-1660.760299328,-1527.7698069221
COC(C)C(CO)C#N,4.7286,76.37,-0.2672,0.0376,0.3048,1454.5939,0.167905,37.923,-1874.9617514961,-1885.816402178,-1897.078306201,-1741.5916161451
O=CCOC1CC1C#C,2.6714,76.32,-0.2496,-0.0305,0.2191,1573.7076,0.131617,33.709,-1698.9015513661,-1707.950858655,-1717.433774663,-1585.427216369
OC1C2OC3C(O2)C13O,1.2034,57.75,-0.2333,0.0595,0.2927,853.0828,0.113474,27.489,-1487.4799640681,-1496.579472077,-1504.875768566,-1383.5337257271
OC1COCCC1C=O,2.7144,71.66,-0.2399,-0.0231,0.2169,1199.5174,0.159857,32.04,-1817.9588339361,-1829.486801775,-1840.155709793,-1689.3289015711
CC(=O)OC=NCC#C,0.6211,75.31,-0.2665,-0.02,0.2465,1640.8612,0.120186,33.968,-1623.402806031,-1631.375307876,-1640.265227879,-1516.411894022
O=C1CCC(CC#C)N1,3.7315,77.94,-0.2393,0.0318,0.2711,1310.0034,0.147996,32.57,-1813.8191570631,-1824.3462480471,-1834.42216006,-1692.2888615241
OC1CC11CC(=O)CN1,3.0625,72.19,-0.2216,-0.0163,0.2054,1219.8162,0.147335,32.165,-1746.8413564391,-1757.5692503031,-1767.645162316,-1624.580640424
CC1(C(O1)(C#N)C#N)C,4.7205,71.76,-0.3215,-0.0471,0.2744,1108.0441,0.109424,32.963,-1566.630811783,-1574.142722022,-1582.439018511,-1464.743430471
CC1(OC1C#C)C#C,1.733,72.04,-0.2577,0.0017,0.2594,1002.3908,0.102893,30.855,-1455.5228132251,-1462.695241095,-1470.399169088,-1362.512174227
Cc1nnc(n1C)C,5.7921,70.68,-0.2353,0.0267,0.262,939.8263,0.142073,29.767,-1626.970822205,-1636.677758926,-1646.161302443,-1514.469753667
Cc1c(c([nH]c1N)C)O,1.8169,81.06,-0.1708,0.0554,0.2263,1258.3068,0.157668,37.643,-1838.98415049,-1849.065082575,-1859.733990593,-1712.025274592
O=C1CC(OCO1)C#C,3.4507,66.22,-0.2693,-0.0048,0.2646,1047.5438,0.112326,29.297,-1556.5963153641,-1564.9446951001,-1573.2416190981,-1454.295405621
CN1CC1(CO)CC=O,4.3306,76.46,-0.2315,-0.0106,0.2209,1283.5646,0.167824,36.409,-1854.3229804861,-1865.6526554811,-1876.914559504,-1720.320316063
OC1CC(O)C(=O)C1,3.1877,60.64,-0.2523,-0.031,0.2212,971.8946,0.129755,29.233,-1550.367033521,-1559.699347369,-1568.5898948811,-1443.2932903241
CC1OCC2CC2C1C,1.2339,84.74,-0.243,0.0778,0.3209,1159.5801,0.207394,34.88,-2164.1812771051,-2179.172467115,-2192.213359153,-2008.804401124
COC1CC(O)(C1)C#C,1.4132,78.62,-0.2508,0.0292,0.2801,1398.9619,0.155921,36.229,-1823.8674586801,-1834.621080413,-1845.289988431,-1696.13172664
O=CC1C2NC2C2NC12,4.3396,72.08,-0.2282,-0.0118,0.2164,1034.5212,0.137627,28.354,-1657.9973772011,-1668.526350712,-1678.00926672,-1541.722469537
C1CC23COC2=NCC13,3.8377,75.5,-0.2429,0.0146,0.2575,970.377,0.150139,27.842,-1776.3945203031,-1787.995906695,-1798.071818708,-1653.308002444
COC(C)C(CO)C=O,2.5653,75.81,-0.245,-0.0234,0.2215,1458.6631,0.178521,38.655,-1930.8012673701,-1942.4522269731,-1954.307127001,-1790.9571216661
OCCC1CC1O,2.4056,60.78,-0.2536,0.0806,0.3342,1021.6565,0.147245,29.156,-1543.781954075,-1553.774407391,-1563.258578417,-1433.015947922
CC1CCCC(O)C1=O,3.0751,78.39,-0.2552,-0.0236,0.2316,1224.4196,0.183265,34.426,-2017.4489651081,-2030.5325277581,-2042.3874277861,-1875.4650137141
c1c2c(cnn1)n[nH]n2,4.4069,67.8,-0.244,-0.0825,0.1615,897.083,0.082694,21.652,-1277.556868262,-1284.731806168,-1291.249742151,-1192.634820274
C1C2C3N=C4OC1C4C23,3.6237,69.65,-0.2277,-0.0211,0.2066,763.5215,0.12769,24.179,-1642.349812777,-1653.1385750141,-1662.028495017,-1531.308330173
C1C(CO1)C#CC#N,3.9142,73.07,-0.2738,-0.0498,0.224,1361.7297,0.09585,25.493,-1375.640290016,-1382.507121003,-1389.6186805,-1289.214730464
OCC(C=O)C1CCO1,2.7915,71.52,-0.2424,-0.0205,0.2218,1282.9921,0.157251,33.658,-1796.7703650421,-1807.590502729,-1818.258783238,-1669.345249957
O=C1NCC2C3CN2C13,4.178,72.86,-0.2411,0.0129,0.2539,964.4775,0.139947,26.672,-1667.721884174,-1678.6882314581,-1688.170519957,-1550.6607077331
C1CC1OCCCC#N,4.6566,81.4,-0.2574,0.0356,0.293,2196.8103,0.169646,34.631,-1921.40118255,-1932.980606127,-1944.24251015,-1788.002809294
NC1=C(F)N=NOC1=N,3.5212,65.87,-0.2339,-0.0788,0.155,995.1005,0.075656,28.728,-1187.043715084,-1192.777264817,-1199.2952008,-1103.557407688
NC1=NC2CC2(O1)C=O,3.5085,68.97,-0.2354,-0.0303,0.2051,1095.8976,0.112772,29.354,-1523.87423105,-1532.398313306,-1540.695237304,-1420.576209506
CC1(CC1)n2ccnc2,4.0113,80.18,-0.2197,0.0321,0.2518,1153.4701,0.160842,31.275,-1881.288924743,-1893.0766813081,-1903.744961817,-1752.359670585
O=CC12OC3C=CC1C23,2.555,72.54,-0.2351,-0.048,0.1871,964.061,0.11229,26.924,-1587.5048986681,-1596.505260255,-1604.802184253,-1484.41646513
CC1(CC1)C2(CC2)CO,1.4128,85.16,-0.2382,0.0731,0.3112,1260.3958,0.204913,38.048,-2141.3192417081,-2155.6910803351,-2168.731972373,-1986.6326256271
CCC1OC(C)C(C)O1,1.0686,82.31,-0.247,0.0877,0.3347,1398.0798,0.204536,37.235,-2127.583069698,-2141.7252400311,-2154.766132069,-1973.4147760511
CC1(O)CC2CCC2C1,1.2491,83.77,-0.2554,0.0748,0.3301,1152.1353,0.206815,35.333,-2168.66482891,-2183.664804046,-2196.705696084,-2013.145508386
OC12C=C3CC4C1C2C34,1.0115,77.22,-0.1993,-0.0207,0.1786,870.3473,0.136786,27.83,-1718.954856479,-1730.0567457071,-1739.539661715,-1601.973373681
OC1C2COC12C1CO1,1.519,68.21,-0.2401,0.0442,0.2843,1089.6437,0.135208,30.092,-1634.4017837831,-1644.5090712461,-1653.9919872541,-1518.622608229
CCNc1cccnc1,3.4841,88.43,-0.2018,-0.0107,0.1911,1493.0016,0.161699,31.776,-1901.949031059,-1913.527199618,-1924.195480127,-1773.344199054
CCOC(=O)C(=N)NC,1.4422,76.28,-0.2305,-0.0284,0.2021,1666.5506,0.157414,36.146,-1789.0381991441,-1799.249025592,-1809.9179336101,-1662.263183383
C1CC=C(C1)CO,1.485,66.51,-0.2228,0.0378,0.2606,867.9257,0.149139,26.54,-1619.724975782,-1630.238261568,-1639.722432594,-1508.50026055
CNC(=O)C(O)C(N)=O,6.0327,66.74,-0.2495,-0.0021,0.2474,1284.4369,0.134577,35.343,-1624.6239385451,-1633.404671982,-1642.88758799,-1510.193279832
CNC1=NC2C(N)C2O1,2.3967,72.51,-0.215,0.0518,0.2668,1133.9081,0.149151,32.25,-1695.387500966,-1705.865018739,-1715.940930752,-1573.061524015
O=C1COC1CC#N,3.2468,59.51,-0.2809,-0.0563,0.2247,1043.6411,0.094185,25.795,-1351.6343057121,-1358.477918866,-1365.589478363,-1264.95146747
O=CC1COC2CC12,2.6029,63.84,-0.2386,-0.0274,0.2112,841.6837,0.131102,25.999,-1580.71399627,-1590.552709881,-1599.443257393,-1473.576247155
CC(C)(O)C1OC1C#C,1.2665,78.04,-0.2587,0.0181,0.2768,1231.2936,0.154659,37.749,-1824.402096348,-1834.945502566,-1845.613783075,-1696.817593977
O=CNC1C2C3NC3C12,5.4703,74.47,-0.2269,0.037,0.2639,1198.7898,0.137181,29.053,-1644.6057076321,-1655.0436923381,-1664.526608346,-1528.416141192
CCOC1CC2COC12,2.5115,79.56,-0.2396,0.067,0.3066,1437.1729,0.181973,32.916,-1957.5820964721,-1970.621733492,-1982.47663352,-1816.4590874261
CCC(=N)NC(=O)N,5.4887,67.3,-0.245,0.0108,0.2559,1259.4282,0.142265,32.377,-1588.837727784,-1598.238440113,-1607.721356121,-1475.9312884321
CC1(CO)NC2COC12,1.0288,74.47,-0.2239,0.0592,0.283,1162.4863,0.170763,33.609,-1840.818359297,-1853.098710427,-1864.36061445,-1705.131460718
CC1(O)CC11C2CC1C2,1.1998,84.01,-0.2434,0.0761,0.3196,1125.5275,0.181802,34.161,-1993.2622582121,-2006.588666845,-2018.443566873,-1851.063071231
N=C(OC=O)C(=O)C=O,2.5838,58.97,-0.2751,-0.1302,0.1449,1224.9969,0.073666,29.066,-1288.3839085481,-1293.422178309,-1299.940114292,-1207.094510161
CCC(=O)NC1CC1,3.3851,74.81,-0.2314,0.0355,0.267,1370.0316,0.164518,32.513,-1790.472057209,-1801.566416329,-1812.235951856,-1665.942896159
C1C=C(CO1)CC(=O)N,3.2115,75.19,-0.235,0.0039,0.2389,1366.8146,0.147471,32.503,-1773.5701022941,-1783.824854372,-1793.900766385,-1652.549971572
C1CC12CC=C(C2)C=O,3.3653,84.51,-0.2478,-0.0532,0.1946,1327.2708,0.159318,31.412,-1924.004089882,-1935.7127803131,-1946.381688331,-1795.738740246
CCCC1CC11CCO1,1.5872,87.12,-0.2199,0.082,0.3019,1741.0526,0.204631,36.271,-2146.4265374591,-2160.6703642501,-2173.711256288,-1992.79915657
CC1CC23CC2(CC3)C1,0.4773,88.52,-0.2135,0.0791,0.2927,1168.8006,0.207571,33.68,-2202.97074594,-2218.2725529051,-2231.312817434,-2047.531746568
CC1CN=C(CO)O1,3.3932,65.38,-0.2536,0.0221,0.2757,1072.6959,0.142227,29.24,-1614.143283227,-1624.0886733681,-1633.571589376,-1501.034158468
C1C2N1C13CC21CC=C3,1.5859,79.06,-0.2013,0.0121,0.2134,912.8412,0.149568,28.111,-1792.385959659,-1804.28290279,-1814.358814803,-1668.791787019
CC1CC11COCC1O,1.2895,78.46,-0.2455,0.0614,0.3069,1188.9166,0.182356,34.684,-1977.9629612831,-1990.8457210531,-2002.6999935721,-1836.7834764271
CC12CC(C1O)C(O)C2,1.27,77.99,-0.2486,0.0752,0.3239,1107.19,0.182841,34.974,-1980.2332888451,-1993.4222730071,-2005.277173035,-1837.7529778321
N#CC1CC23CN(C2)C13,4.6343,78.54,-0.2289,0.0129,0.2418,1029.4645,0.137357,28.298,-1647.959115728,-1658.6575166691,-1668.140432677,-1531.368571037
CCOc1cnno1,4.2179,61.95,-0.2426,-0.0227,0.2199,1093.1478,0.105657,26.66,-1347.9934984941,-1355.595770029,-1363.299698022,-1254.313934902
CC#CC(C=O)C#CC,3.0371,88.43,-0.2405,-0.0297,0.2108,1798.3165,0.131113,36.179,-1760.9465037411,-1768.9748538871,-1778.457769895,-1650.4120484091
c1c(nc(o1)N(=O)=O)N,5.8548,65.53,-0.2382,-0.0966,0.1416,1143.7018,0.077706,26.645,-1184.278282921,-1190.314291992,-1196.831600466,-1100.736754733
CC(C)C(C)C(C)C=O,2.5195,89.04,-0.2452,-0.0224,0.2228,1441.5746,0.22563,42.072,-2302.5030859751,-2317.4647830621,-2331.69166711,-2136.2941496361
Cc1[nH]c(cn1)CC=O,2.9958,76.78,-0.2088,-0.0397,0.1691,1301.5943,0.135853,30.971,-1728.152883401,-1737.7732238801,-1747.256139888,-1613.292381023
OCC#CC1CC(O)C1,1.0409,82.39,-0.2462,0.0304,0.2766,2069.5552,0.157937,35.273,-1830.0641100551,-1840.7424307081,-1851.411338726,-1703.646146915
C(C(=O)C(=N)N)OC=O,6.2073,65.59,-0.2665,-0.075,0.1915,1472.3482,0.110366,32.664,-1487.022510007,-1494.383818086,-1502.680742084,-1385.671021381
CC(CO)C(C)C=O,1.6748,72.08,-0.2465,-0.02,0.2265,1208.5285,0.173704,35.508,-1842.7353992921,-1854.137237822,-1865.399769354,-1711.20449282
CCCC([NH3+])C([O-])=O,5.1331,67.81,-0.249,0.0192,0.2682,1335.3459,0.16516,33.101,-1752.3132349191,-1763.3806111521,-1774.050146679,-1626.645772543
CNC(=O)NC(C)C=O,4.0936,75.51,-0.2445,-0.0248,0.2198,1671.958,0.156719,36.809,-1794.755433643,-1804.823815548,-1815.492723566,-1668.112194772
CCC1=CC(=N)N=NO1,2.5965,80.12,-0.2431,-0.0792,0.164,1257.7818,0.122656,31.123,-1556.18466946,-1564.990503257,-1573.8804232601,-1447.4147694361
ON=C1C2CC3CN2C13,1.8378,76.52,-0.2338,0.0035,0.2373,1051.3808,0.138047,27.848,-1621.106123091,-1631.9218682151,-1641.404784223,-1504.172958486
CCOC1COC1(C)C,2.0397,82.86,-0.2412,0.0795,0.3207,1501.8661,0.202411,38.632,-2104.8001004351,-2118.499249414,-2131.540141452,-1951.4193305831
CN1CC(OC=N)C1=O,3.8596,73.82,-0.2487,0.0107,0.2594,1374.9561,0.135159,31.769,-1644.9684078341,-1654.219773021,-1663.70206152,-1530.308080827
NC(=O)N1CC1C1CC1,3.0467,77.43,-0.2415,0.0446,0.2861,1296.9816,0.159519,33.527,-1812.376513872,-1823.628377751,-1834.297285769,-1684.12747947
COC(C)C1CC2CC12,1.1293,85.65,-0.2392,0.0825,0.3217,1308.2794,0.204973,36.178,-2139.0062435341,-2153.387494796,-2166.427759325,-1984.896308224
Cc1cc(oc1N)OC,1.9695,77.44,-0.183,0.043,0.2259,1331.6318,0.146402,34.373,-1763.6924831251,-1773.6171654691,-1783.693077482,-1643.6318136641
C#CC1=CC2(CC2)OC1,0.9995,89.21,-0.2119,-0.0252,0.1867,1296.9727,0.134539,31.696,-1762.0848050671,-1772.0019573031,-1781.484873311,-1646.945688693
C1C2OCC11OCOC21,0.8247,66.52,-0.2468,0.0766,0.3234,899.4984,0.138277,26.323,-1653.4623696581,-1664.479545171,-1673.96183367,-1536.6214488761
CC12CC(C1)(N2)C#N,4.7453,71.22,-0.2587,0.011,0.2697,959.778,0.131341,27.616,-1560.216414785,-1569.9145663801,-1578.805113892,-1452.6582346401
CCC(=O)C1C(O)C1O,3.4416,73.96,-0.2384,-0.0318,0.2066,1311.3316,0.156718,35.386,-1813.1897655361,-1824.0569663981,-1834.7258744161,-1685.3755948711
CC(C)OC12CC(C1)C2,1.0216,86.9,-0.2431,0.0872,0.3303,1371.5989,0.204964,35.766,-2136.356273027,-2150.992292943,-2164.033184981,-1982.108913246
c1(c(nc(=O)[nH]n1)O)N,4.8624,65.22,-0.2211,-0.0598,0.1614,1056.642,0.091563,28.333,-1322.730613663,-1329.645135334,-1336.756067322,-1232.060583235
C#CC1C2COC12C#N,4.4217,74.62,-0.2591,-0.0142,0.2449,1081.3703,0.099667,29.29,-1503.9357600841,-1511.4451602871,-1519.14908828,-1408.2004770081
CC1=CC2CC2(C)C1O,1.3403,84.28,-0.2229,0.0168,0.2396,1157.0042,0.181794,35.7,-2042.8524119551,-2055.7483494141,-2067.603249442,-1901.0654983871
CC(CC=O)C(=O)C#C,3.6685,76.96,-0.2555,-0.0685,0.187,1511.2374,0.131144,34.993,-1729.7963294721,-1738.4910941761,-1747.9740101841,-1616.754975685
C1C=CCC2N=COC12,1.7283,76.19,-0.2488,0.0145,0.2633,1046.261,0.151548,27.471,-1816.54442865,-1828.3095948911,-1838.384879395,-1693.106505751
OC1C(O)C1CC1CC1,1.9795,79.06,-0.2303,0.0534,0.2837,1492.6696,0.181737,35.788,-1959.462740945,-1972.169170686,-1984.024070714,-1818.521709509
N#CCC1C2C3CN3C12,2.9546,76.36,-0.2387,0.0285,0.2672,1274.9634,0.136864,29.281,-1683.137270268,-1693.4572832821,-1702.94019929,-1567.438415866
CC1(O)CCC=C1C#N,3.864,80.0,-0.266,-0.0432,0.2228,1117.6707,0.147249,33.381,-1825.358420064,-1835.78385459,-1845.859766603,-1703.47985703
CC(C#C)C1(CO)CN1,2.0167,79.93,-0.2498,0.0397,0.2896,1227.8413,0.169398,36.914,-1886.1125864261,-1897.7215029261,-1908.983406949,-1751.5508114841
CC1(O)C=CCC2NC12,2.0612,80.17,-0.2363,0.0185,0.2548,1067.0423,0.171937,33.535,-1920.8483471211,-1933.374681779,-1944.635958293,-1784.9311527391
CCCCC(C)C(N)=O,3.3796,86.93,-0.239,0.0382,0.2772,2000.756,0.21527,41.407,-2209.8225167111,-2223.6653652511,-2237.299253294,-2051.3808867741
c1c(c(c([nH]1)N)C#N)N,5.6971,76.53,-0.1844,0.0119,0.1963,1124.2285,0.114769,32.586,-1548.743040229,-1556.576235076,-1564.873159074,-1446.004129204
CC1C2C(=O)CCC12O,4.0605,75.61,-0.2341,-0.0119,0.2222,1095.811,0.15852,33.56,-1874.5268877591,-1885.897350839,-1896.566258857,-1745.8593048541
CN1CC(C1)C(F)(F)F,1.5858,61.98,-0.2241,0.0786,0.3027,1269.9111,0.132347,31.302,-1580.648735334,-1590.3481419471,-1599.8304304461,-1465.615040472
CCC12C3CC(N13)C2=O,2.8081,75.85,-0.2437,-0.0109,0.2328,1073.3423,0.14782,30.299,-1781.039341921,-1791.9994141151,-1802.074698619,-1658.8614570941
CCC1(CN=CN1)C#N,3.9192,76.44,-0.2425,0.0106,0.2532,1125.0169,0.148593,32.387,-1770.760744501,-1781.266500179,-1791.342412192,-1648.520736283
N#CC1C=CCC2NC12,5.094,77.52,-0.2551,0.0052,0.2603,1093.5241,0.13876,28.887,-1741.096511544,-1751.5106509081,-1760.993566916,-1625.052527192
CCCOCC(C)C=O,1.8754,84.35,-0.252,-0.0217,0.2303,2145.4185,0.20202,39.192,-2119.6237455421,-2132.872343059,-2145.913235097,-1967.33484135
COC1CC(C)C=C1C,1.1241,89.91,-0.2309,0.0275,0.2584,1446.1003,0.204515,37.481,-2172.651393587,-2186.7119877501,-2199.752879788,-2018.74037863
NC1=C(F)NN=NC1=N,3.8728,69.24,-0.2031,-0.0497,0.1534,1011.1499,0.089853,28.829,-1255.268376091,-1262.059905998,-1269.170837986,-1164.70690472
CN1C2C3CC3C1C2O,1.9682,78.31,-0.2165,0.0874,0.3039,1019.9832,0.172764,31.349,-1881.9829496971,-1895.024469244,-1906.286373267,-1745.494094616
CC#CCC1OCCO1,1.1284,80.82,-0.2392,0.0614,0.3006,1730.6762,0.158129,33.191,-1848.165862178,-1858.8705382091,-1869.539446227,-1722.3816831281
NC1=NOC(=N)N=C1O,4.9209,66.83,-0.2291,-0.0693,0.1598,1057.7908,0.089895,28.815,-1285.074426082,-1291.860935917,-1298.971867905,-1194.750780622
CCC(O)CN1CC1,2.0979,75.96,-0.2292,0.0681,0.2973,1363.6114,0.187278,34.284,-1880.9864654051,-1893.744350884,-1905.599878421,-1742.050325224
OC12CC3OC1C2CO3,1.5963,65.89,-0.2269,0.0707,0.2976,897.7007,0.138034,27.946,-1678.1171982681,-1688.946121081,-1698.429037089,-1561.11061511
CCC(C#N)C(N)C#N,6.6403,77.02,-0.2808,0.0001,0.2809,1362.1906,0.146929,35.678,-1766.092077541,-1775.7400284161,-1785.815940429,-1645.1378352641
O=CC1(COC1)C1CO1,3.0629,68.29,-0.2573,-0.0414,0.2159,1112.3907,0.13417,30.281,-1654.3735127261,-1664.096137172,-1673.57905318,-1539.491047533
c1nc2n(n1)C3(C2)CC3,3.8353,75.31,-0.2476,0.0201,0.2677,1034.6243,0.126802,26.628,-1607.87258579,-1617.7363997611,-1626.625692255,-1497.9392840801
CC12C3C1C1C3N2C1=O,3.811,70.94,-0.2392,-0.0121,0.2271,891.6219,0.124705,27.194,-1631.7342430241,-1641.6903008181,-1650.580220821,-1521.7130900541
C1CC23C1CC21CN3C1,1.8992,83.84,-0.2056,0.059,0.2647,953.7271,0.172768,29.333,-1874.5996788031,-1888.0999074291,-1899.361811452,-1737.8535450321
Cc1c(coc1N)O,1.6526,64.08,-0.1921,0.0325,0.2246,917.9984,0.118121,30.057,-1489.531918498,-1497.577838896,-1505.875390403,-1389.5640872171
CN=C1N=NNC=C1N,4.8883,82.9,-0.1919,-0.0369,0.155,1124.9763,0.125308,31.432,-1514.373117281,-1523.266802338,-1532.156722341,-1404.883464434
OC12CC1C(CC2)C#C,1.8446,80.48,-0.2497,0.0542,0.3039,1143.3891,0.159014,33.645,-1890.3721175181,-1901.960326221,-1912.629234239,-1761.6267234971
C1C2C1C1CC3CC2C13,0.3049,83.18,-0.2521,0.0728,0.3248,924.7071,0.186859,28.479,-2069.096093353,-2083.7823139891,-2095.637214017,-1925.6575760971
CCc1cc[nH]c1O,0.7938,70.84,-0.1773,0.056,0.2333,997.7957,0.142367,30.749,-1675.196771382,-1685.047407664,-1694.530951181,-1562.293469575
C1NC1C1OCC2CC12,1.1473,78.95,-0.2444,0.0814,0.3257,1232.8514,0.173171,30.553,-1902.11783098,-1914.980510462,-1926.242414485,-1766.459170306
CC#Cc1c[nH]nc1C,1.8512,88.03,-0.2104,0.0108,0.2212,1478.4897,0.136016,32.632,-1749.90924794,-1759.1204525511,-1768.603368559,-1636.596810265
O=C1OC2CC3(CN3)C12,5.2225,68.77,-0.2542,0.0072,0.2614,1022.2791,0.125245,27.654,-1610.0763973981,-1619.813454551,-1628.703374554,-1500.320053226
CC1OCCC=CC1O,2.1173,80.28,-0.2445,0.0084,0.2529,1166.4155,0.183257,34.54,-1988.0031052831,-2001.052782447,-2012.907682475,-1846.1283404551
CC1COCCCC1=O,3.1114,78.72,-0.2386,-0.014,0.2246,1180.7242,0.183396,33.777,-2003.1204246021,-2016.170101766,-2028.025001794,-1861.310293201
CC(=O)NCCOC=N,4.6037,75.12,-0.2315,0.0046,0.2361,1559.7673,0.158337,34.853,-1788.514856638,-1799.010572172,-1809.67948019,-1661.865342677
CNC(=O)n1nccn1,3.7233,70.8,-0.2644,-0.039,0.2254,1215.5183,0.114457,28.242,-1489.557018858,-1497.784916866,-1506.081840864,-1386.980005155
CCCC1(CO1)C#N,3.7526,69.19,-0.2978,0.0042,0.3019,1132.8643,0.140692,30.605,-1648.534541481,-1658.2239079501,-1667.706823958,-1535.8828707831
CCCOC(C)C(C)C,0.8389,93.96,-0.2453,0.0847,0.33,2000.5872,0.248855,43.772,-2422.593875868,-2438.941112827,-2454.353988885,-2243.864879961
OCC12C(O)C1OC2=N,1.0244,66.21,-0.2546,0.0086,0.2633,1096.1473,0.123102,31.636,-1543.4512568321,-1552.302898786,-1561.192818789,-1434.545814864
[O-]C(=O)C1=CCC[NH2+]C1,15.3507,76.97,-0.1666,-0.0233,0.1433,1270.6863,0.150586,30.5,-1736.4818103581,-1747.358423855,-1757.434335868,-1614.302670513
CC(O)C1NC1(C)C,2.1856,75.4,-0.2389,0.0737,0.3125,1149.226,0.186362,36.322,-1891.625252991,-1904.102014438,-1915.957541975,-1752.684720247
COC1CC(=N)OC1=O,2.1467,67.72,-0.2631,-0.0214,0.2416,1215.9934,0.123752,30.166,-1600.140419892,-1609.081795633,-1617.971715636,-1491.2820410991
O=CC12CN1CC2C#C,2.6208,76.19,-0.252,-0.0396,0.2124,1103.5433,0.122659,30.838,-1629.384221819,-1638.408428748,-1647.298348751,-1520.6469522631
O=C1NC(=NO1)C1CO1,5.1265,60.57,-0.2609,-0.0236,0.2373,1166.9628,0.089667,26.155,-1334.325097456,-1341.362610891,-1348.473542879,-1244.339679347
COCC1CNC(=O)C1,3.3693,76.2,-0.2369,0.038,0.2748,1493.6333,0.171752,33.329,-1899.494215851,-1911.466460062,-1922.728364085,-1764.8684349911
N=C1COC(=N)C2CN12,1.7448,72.74,-0.2514,-0.0108,0.2405,1013.978,0.126524,28.151,-1565.939924374,-1575.536419511,-1584.425712005,-1456.049293276
CC(C)Cn1nnnn1,5.1354,73.2,-0.3153,-0.0428,0.2726,1334.5341,0.147353,31.133,-1631.14061951,-1641.6011945401,-1651.6771065531,-1509.1346721491
CC#Cc1conc1C,3.4385,83.42,-0.2306,-0.017,0.2136,1464.8874,0.122941,31.538,-1668.2264014101,-1676.699655437,-1685.58957544,-1561.5887769681
c1coc(cc1=O)F,3.2703,55.15,-0.2454,-0.0422,0.2032,833.1428,0.072606,22.239,-1231.8290324141,-1237.876964156,-1243.802531643,-1157.07012019
COC12CC(C1)C=C2C,0.8636,84.05,-0.2122,0.0245,0.2367,1125.8943,0.182128,33.922,-2017.544973985,-2030.7163878951,-2042.571287923,-1875.7687280701
NC(=O)C1OC1C=O,5.2615,56.45,-0.2526,-0.0425,0.2101,964.7016,0.093291,27.817,-1305.073765421,-1311.525812959,-1318.637372456,-1218.737939656
C1OC1C12CCC1N2,1.6573,68.41,-0.2535,0.0765,0.33,920.6494,0.143039,26.826,-1608.6055163021,-1619.302034716,-1628.785578233,-1494.608466308
CC1CC2(CC2)CCO1,1.0701,86.06,-0.2373,0.0858,0.3231,1269.0167,0.207084,34.816,-2168.8003708541,-2183.8091311161,-2196.850023154,-2013.3864718421
OC1(C#C)C2CN2C1=O,2.8052,68.33,-0.2437,-0.0312,0.2125,983.4819,0.098417,30.696,-1454.7083065431,-1461.955407984,-1469.659335977,-1358.8688569731
CCC(C)(CC=O)C#N,3.6319,79.64,-0.2606,-0.0361,0.2246,1385.1498,0.167609,37.43,-1946.600688972,-1957.6950480921,-1968.956952115,-1813.0448109571
CC1OCC1(C)C#N,3.0281,68.5,-0.2671,0.0222,0.2893,935.4931,0.14115,30.386,-1652.675473372,-1662.542424888,-1672.025968405,-1539.388136057
O=C1CC(N1)C1CCO1,4.8582,72.38,-0.2463,0.0382,0.2845,1206.1934,0.148157,30.339,-1750.588840187,-1761.375092388,-1771.451004401,-1628.778675634
Cc1c[nH]c(c1OC)N,1.1056,79.94,-0.174,0.0568,0.2308,1211.3243,0.158928,35.888,-1826.612810555,-1837.2377929431,-1847.906700961,-1698.526928493
O=CC1CC(=O)C(=O)O1,3.9103,59.31,-0.2674,-0.0941,0.1733,1122.8932,0.087332,27.398,-1416.0826175571,-1422.690914836,-1429.8018468241,-1327.4827393201
CC1CC2C3OC1C23,1.6629,69.53,-0.2238,0.0812,0.305,793.4396,0.155736,26.385,-1744.358930835,-1756.316742339,-1766.393281861,-1623.1925905161
NC(=O)C1CCC1C#C,2.9322,77.9,-0.245,0.0166,0.2617,1141.6101,0.147094,33.978,-1795.768860678,-1806.088246183,-1816.164158196,-1674.571772418
O=CC12C3OC1C1C3N21,2.4742,64.07,-0.2538,-0.0514,0.2024,874.7247,0.100835,24.663,-1436.4195567381,-1444.80809705,-1452.512025043,-1339.7549328331
CCC(=O)N1CC1,2.9458,62.19,-0.2451,0.0086,0.2537,869.4085,0.135759,26.875,-1503.9552128631,-1513.291919274,-1522.182466786,-1400.0152496121
NC12CC1N(C=O)C2=O,5.2048,69.11,-0.2449,-0.0328,0.2121,1113.4195,0.112156,30.029,-1515.281122804,-1523.446897421,-1531.743821419,-1412.643240728
CC(OC=O)C1(C)CN1,3.546,76.51,-0.2491,-0.0005,0.2487,1348.6499,0.168731,35.774,-1876.7250517861,-1888.2454895171,-1899.50739354,-1742.6590089541
COC(C)C12CC(C1)O2,1.2427,79.42,-0.2338,0.0805,0.3142,1277.7885,0.1804,34.709,-1938.4487195531,-1951.227940338,-1963.082840366,-1797.3828138261
COCC1=CCCC1O,0.8077,82.05,-0.2383,0.0221,0.2604,1521.7101,0.181846,35.161,-1986.7424397021,-1999.2694018691,-2011.123674388,-1846.1252029101
CN1C(=O)C(O)C1(C)C,2.9873,76.48,-0.2436,0.0247,0.2683,1155.1546,0.167944,37.481,-1893.300702021,-1904.449026915,-1915.710930938,-1758.954162666
CC#CC(O)CCC=O,4.0103,83.15,-0.2466,-0.0182,0.2283,2108.1589,0.154971,37.227,-1851.1377448021,-1860.998421228,-1871.667329246,-1726.442921376
CC1CC(C)C2CCC12,0.2271,91.52,-0.2746,0.0764,0.351,1252.861,0.231031,36.084,-2351.0936178811,-2367.6567179361,-2381.882974475,-2182.8935954851
C1C=CC(=NO)C(=O)N1,4.2345,76.14,-0.2382,-0.0528,0.1854,1137.3673,0.114005,29.286,-1514.496736554,-1522.909122208,-1531.206046206,-1411.6417363641
CC1(CC1)OCC2CC2,0.9179,87.02,-0.2425,0.0906,0.3331,1664.8316,0.204053,37.166,-2142.84283356,-2157.0741101711,-2170.115002209,-1989.2141976531
NC1=NC2COC1C2=O,3.0993,66.9,-0.2268,-0.0252,0.2015,921.5233,0.114819,27.754,-1520.165025351,-1529.066868025,-1537.363792023,-1416.4133148
CC#CC#CC#CC=O,5.4511,124.01,-0.2455,-0.0946,0.1508,2772.608,0.086502,31.278,-1503.8039831941,-1509.2131107741,-1516.324042762,-1418.555630526
OC12CC1N1N=NC=C21,4.2778,67.52,-0.246,-0.0209,0.2252,952.1219,0.102287,25.886,-1398.715050964,-1407.028917705,-1414.732845698,-1301.335694308
CC1CC(=O)C(O1)C#C,2.2456,74.7,-0.2447,-0.032,0.2127,1183.5084,0.133695,32.657,-1729.5528559801,-1739.134290901,-1748.6165794,-1614.638387828
CC(=O)c1cn[nH]n1,2.8941,60.79,-0.2565,-0.0527,0.2037,912.4895,0.096953,24.523,-1319.943218685,-1327.089918686,-1334.201478183,-1232.310331817
CC1C(O)C1(C)OC=N,3.5907,78.19,-0.2515,0.0251,0.2767,1366.9218,0.167702,37.463,-1862.8138047651,-1874.061276081,-1885.323180104,-1728.44216505
NC(C#N)C1C2CC1C2,2.9341,80.36,-0.2678,0.0275,0.2953,1241.5571,0.16132,31.552,-1834.394549664,-1846.094454969,-1856.763362987,-1705.808542929
CC1=CCN2C1CC2=O,3.8458,78.04,-0.2417,0.0091,0.2508,1096.7689,0.148908,29.919,-1822.938117851,-1834.0443996421,-1844.120311655,-1700.339174485
NC12C3NC(C13)C2C#N,6.6072,72.45,-0.2223,0.0287,0.251,985.9945,0.125805,29.549,-1582.440273529,-1591.8679687451,-1600.757888748,-1472.715932316
CN=C1OC(=O)CC1C,2.5608,75.84,-0.2612,-0.0085,0.2527,1258.042,0.146851,32.451,-1790.349692954,-1800.65590077,-1810.731185274,-1668.827555032
COC1C(O)C1C(N)=O,2.058,68.47,-0.2392,0.0255,0.2647,1123.9968,0.14657,34.567,-1698.3694237341,-1708.428393004,-1718.504305017,-1576.7744947681
CCC1(OC)C(C)C1O,1.0753,82.22,-0.2375,0.0689,0.3064,1297.6309,0.202417,40.418,-2096.769240253,-2110.239348447,-2123.280240485,-1942.960509263
OC1COC11CC=CC1,2.3095,76.12,-0.2366,0.0318,0.2684,1102.7973,0.159181,31.717,-1854.6725029991,-1866.3416603631,-1877.010568381,-1726.0262554
O=C1OCC11COC=N1,4.0608,61.97,-0.2622,-0.0125,0.2497,991.5456,0.102387,25.7,-1467.8339122961,-1475.8221018661,-1483.526029859,-1371.3851514871
OCC1(O)CCC1C=O,1.5107,72.06,-0.2437,-0.0232,0.2205,1167.1815,0.157125,34.896,-1805.3044874421,-1816.228164114,-1826.896444623,-1677.229900542
CC1=CNC(=O)OC1=N,4.1204,72.95,-0.235,-0.0378,0.1972,1122.4961,0.113779,29.449,-1562.6668374301,-1571.028394855,-1579.325318853,-1459.750968867
CC12C3C4C3N1C24,1.8266,59.46,-0.2106,0.0715,0.2821,563.3954,0.113464,21.876,-1350.4608638821,-1359.4467927621,-1367.151975773,-1257.546233761
CC12CC(C1)(C2)C1CO1,1.7877,83.79,-0.2594,0.0928,0.3521,1303.6441,0.182354,32.943,-1997.9233950641,-2011.2799241291,-2023.134824157,-1856.1546792571
CC(O)C1(C)NC1C#C,2.4549,82.18,-0.2404,0.0379,0.2782,1254.3083,0.167684,38.524,-1889.238208755,-1900.54905848,-1911.810962503,-1754.849626297
O=C1NCC2NC2C=C1,5.4097,75.22,-0.2344,-0.0264,0.208,1017.6216,0.139199,29.084,-1694.566091685,-1705.0241566791,-1714.506445178,-1578.111088938
CCc1cnc(o1)C#C,2.2132,84.37,-0.2283,-0.0335,0.1947,1351.4775,0.123669,30.933,-1681.6569765371,-1690.546269031,-1699.435561525,-1573.305625016
CCC12CCC1C(C)C2,0.1747,92.47,-0.2539,0.0805,0.3344,1357.6448,0.229053,37.524,-2333.566036493,-2349.7269032791,-2363.953787327,-2165.9828554441
COc1cnccn1,1.6581,67.31,-0.2413,-0.0421,0.1992,902.5318,0.109364,24.305,-1443.447657538,-1451.703793451,-1459.408348953,-1348.900876508
CC1(CO)OCC1O,3.3277,63.68,-0.2488,0.0588,0.3076,955.2006,0.151929,32.271,-1644.935777366,-1655.384429725,-1665.460969247,-1525.227140454
CC(C)(CCN1CC1)O,1.4548,86.64,-0.225,0.0649,0.2899,1712.4275,0.214895,40.249,-2160.2311079501,-2174.812534583,-2188.446422626,-1999.815334699
C#CCC#CCCO,0.9317,74.62,-0.2494,0.0384,0.2878,1705.5975,0.127428,32.753,-1593.387795543,-1601.537254926,-1610.427802438,-1490.125542012
CC1NC(C)C(=O)C1O,2.3725,74.34,-0.2306,-0.0322,0.1984,1128.4016,0.170264,35.344,-1888.81464018,-1900.713465838,-1911.975369861,-1753.5782930631
CC(C#N)C#CC=O,2.1718,69.59,-0.2812,-0.0781,0.2031,1377.0642,0.093182,28.618,-1392.468826378,-1398.526798264,-1405.638357761,-1307.397431248
C#CCCc1[nH]ncn1,2.4975,76.4,-0.2601,0.0063,0.2664,1563.1765,0.125613,29.916,-1626.609377021,-1635.573970595,-1644.463890598,-1518.3785072281
CCc1nccc(n1)C,1.802,85.25,-0.2404,-0.0311,0.2092,1302.7024,0.160052,32.155,-1913.524689582,-1924.7665133171,-1935.435421335,-1786.370030876
C(C#N)OC(=O)CO,2.955,56.4,-0.2941,-0.0084,0.2857,1301.1826,0.093037,28.308,-1313.566472227,-1319.642641874,-1326.753573862,-1228.036995527
CC1C=CCOC11CC1,1.084,83.64,-0.2401,0.024,0.2641,1084.8268,0.183029,33.454,-2035.3950949991,-2048.7993147481,-2060.654214776,-1893.150099861
CC1OC2CC1CCC2,1.398,83.77,-0.235,0.0765,0.3115,1046.8662,0.209532,32.58,-2184.6399530321,-2200.163898183,-2213.204790221,-2028.546461773
CC1OC1COC1CC1,1.5805,79.58,-0.2377,0.087,0.3247,1516.4536,0.180246,35.244,-1956.5423140591,-1969.1062992571,-1980.961199285,-1816.182355957
NC1(CC#C)COC1=O,2.8958,69.91,-0.2456,0.0013,0.2469,1124.8821,0.122954,32.635,-1612.6140437941,-1621.233507418,-1630.123427421,-1504.0763221
CC1OC(=O)C1OC=O,4.3823,63.87,-0.2857,-0.0226,0.2631,1272.3118,0.110465,29.867,-1536.1200691851,-1544.002209734,-1552.299133732,-1434.584720422
CC1N2C3CC1(C#C)C23,1.1527,82.2,-0.2344,0.0297,0.2641,1039.7015,0.147084,31.541,-1791.792336145,-1802.815159239,-1812.891071252,-1669.308226926
COC(=O)c1ccon1,1.0155,65.45,-0.2781,-0.0515,0.2266,1254.0119,0.100767,27.625,-1461.720092109,-1469.152936214,-1476.8568642071,-1366.131646139
CC#CC(C#N)C1CC1,4.2387,85.22,-0.2643,0.0232,0.2875,1558.4816,0.145893,34.479,-1836.024190537,-1845.7317547671,-1855.80766678,-1717.1018224021
C1C2C3C1C21CCOC31,1.5462,79.2,-0.2429,0.0862,0.3291,957.5493,0.161467,27.533,-1852.8326466111,-1865.5284086991,-1876.197316717,-1723.0844932081
C1C2CCC3C=CC1C23,0.2069,85.34,-0.2326,0.0255,0.2581,952.9566,0.187363,28.579,-2102.2611990211,-2116.7729721551,-2128.627872183,-1959.128278648
CC(CO)C1CCO1,0.9109,71.17,-0.2431,0.0749,0.318,1185.0496,0.17617,32.618,-1823.298308017,-1835.340833236,-1846.603364768,-1690.953522372
OC1CCCC1(O)C#N,4.1412,71.56,-0.2712,0.011,0.2822,1097.5791,0.147625,33.57,-1764.7096752141,-1775.0547885881,-1785.1300730921,-1643.022502425
N=COC1C2C3CN3C12,2.7865,74.41,-0.2337,0.0131,0.2468,1177.9264,0.135837,29.317,-1619.577511167,-1629.775787435,-1639.258703443,-1504.066909465
CC1CC1NCC#N,4.3485,73.37,-0.2343,0.0244,0.2587,1325.6978,0.153479,31.382,-1706.009345809,-1716.489373618,-1726.56591314,-1586.926962879
NC1(CC2CC1N2)C#N,4.4104,75.31,-0.2484,0.0317,0.2801,1005.8803,0.151044,30.283,-1739.9732704341,-1751.2646673801,-1761.340579393,-1616.578018147
OC12CN(C1)CCC2=O,2.0275,70.92,-0.2265,-0.0275,0.199,978.1745,0.148937,30.017,-1747.679080954,-1758.8713314781,-1768.947243491,-1626.062189173
C1C2NC2C2=NON=C12,5.3819,66.54,-0.2703,-0.0417,0.2286,932.6238,0.103822,24.184,-1410.325849991,-1418.99865188,-1426.7025798731,-1312.618306128
CC(O)(C#N)C(N)=O,5.1318,58.21,-0.2618,-0.0014,0.2604,875.8814,0.105176,31.408,-1390.1476705871,-1397.074114929,-1404.778670431,-1296.721620631
OC1C2OCOC2C1=O,2.509,60.09,-0.2328,-0.0517,0.1811,938.954,0.112413,27.918,-1498.3823054341,-1506.930233032,-1515.22715703,-1395.621431594
COC1(C)C(C)CC1C,1.0408,88.58,-0.2377,0.0747,0.3124,1242.5385,0.226547,40.747,-2283.874853801,-2299.3178502911,-2313.544734339,-2116.496868195
OC1CNC(C#N)C1=O,4.9723,65.36,-0.2615,-0.061,0.2004,1105.4684,0.112848,30.114,-1521.3114842941,-1529.453413569,-1537.749710058,-1418.927115854
O=C1CN2CC2C(=O)N1,1.9407,67.06,-0.2538,-0.0365,0.2174,1009.2959,0.114788,27.316,-1542.3819814961,-1551.2323684321,-1559.52929243,-1438.9697533141
CCC1(NCC1O)C#N,3.1551,75.98,-0.2571,0.018,0.2751,1170.8492,0.158896,34.803,-1808.438267388,-1819.3807693301,-1830.049677348,-1680.132129667
CC#CCC(O)C(N)=O,4.5465,77.21,-0.2559,0.0177,0.2736,1572.6684,0.145549,36.424,-1761.0010970241,-1770.50409332,-1780.5800053331,-1640.894619406
COC1OCCC2OC12,1.6463,70.71,-0.2579,0.075,0.3329,1069.4389,0.159545,31.174,-1790.1143770791,-1801.740236322,-1812.408516831,-1661.203320682
CC1(CCC2CN12)C#C,1.6936,83.69,-0.2341,0.054,0.2881,1071.3049,0.17079,34.02,-1947.5708178861,-1960.0224789731,-1971.284382996,-1811.9278449371
C1CC1C2(CC2)NC=O,3.7127,80.53,-0.2302,0.0261,0.2563,1261.035,0.170418,34.341,-1920.58542085,-1932.600335673,-1943.862239696,-1786.330497809
OC12C3N=CN(C13)C2=N,1.9711,66.41,-0.2454,-0.0337,0.2116,857.09,0.101908,26.681,-1416.301618198,-1424.534536278,-1432.238464271,-1318.914103925
O=CC1OC1C#CC#C,2.2879,83.24,-0.2587,-0.0557,0.203,1588.0138,0.085416,30.745,-1436.9774122391,-1443.042914233,-1450.153218712,-1349.180118013
CN1C2C3C4C1C2CN34,0.7661,76.67,-0.2056,0.0875,0.2931,900.1063,0.163123,27.09,-1832.790009151,-1845.7160670421,-1856.38497506,-1702.1589505851
OC12CC=CC1OC2=N,1.5557,70.33,-0.262,-0.0078,0.2542,958.4737,0.124724,29.358,-1628.4046802701,-1637.762721987,-1646.65264199,-1519.0003686471
Cc1nc(on1)C#N,3.3847,60.35,-0.3106,-0.0885,0.2222,947.9823,0.072479,23.275,-1185.315555298,-1190.876540056,-1196.801480034,-1110.621276501
CC(C=O)C(=O)CC#N,2.3821,69.76,-0.2734,-0.0536,0.2198,1198.2108,0.120569,33.219,-1650.8613448531,-1658.911030305,-1667.800322799,-1543.906200857
CC(O)C1OCC=C1,0.8953,69.75,-0.2285,0.0171,0.2457,1022.281,0.152926,30.465,-1712.5423420081,-1723.35306706,-1733.428979073,-1592.76216907
CC1COCC2COC12,0.9164,77.7,-0.2384,0.0729,0.3112,1108.9124,0.184761,31.531,-1979.1338930771,-1992.7175804,-2004.572480428,-1836.700645239
COC(CO)C1CO1,3.0927,64.24,-0.254,0.069,0.3229,1082.7839,0.151824,31.535,-1631.4399413031,-1641.772504497,-1651.849044019,-1512.35316581
CC12CC3CC1C2(C)C3,0.0646,88.54,-0.2433,0.0894,0.3327,1051.4057,0.20815,33.627,-2234.8789510811,-2250.2347238201,-2263.274988349,-2079.1042343941
C#CCC12CC1OCC2,0.7937,79.84,-0.2298,0.0509,0.2807,1259.3327,0.158989,32.572,-1883.9721532271,-1895.5678920381,-1906.236800056,-1755.5844393361
OCC12OCC3OC1C23,2.7518,66.96,-0.2226,0.0704,0.293,1011.1138,0.136419,28.718,-1647.6692065701,-1658.169314667,-1667.652230675,-1531.317115299
CC12CC(=O)N1C2C=O,5.3692,71.21,-0.2493,-0.0547,0.1946,1017.7659,0.122012,30.746,-1619.8736954151,-1628.86903693,-1637.7589569331,-1510.6808543251
CC12CC(O)CC1N2,2.6454,70.67,-0.228,0.068,0.2961,898.8208,0.167082,30.065,-1773.832401056,-1785.9809752961,-1796.649883314,-1646.28868677
Cn1c(ccc1O)C=O,5.3353,78.79,-0.2044,-0.0326,0.1718,1196.2918,0.124109,31.323,-1656.0853572781,-1664.854168044,-1673.744088047,-1547.319849817
CNC(=O)C(=O)C(C)O,3.1634,71.39,-0.2538,-0.0747,0.1791,1420.8075,0.145075,36.015,-1730.499767061,-1739.9582102181,-1750.0341222311,-1609.815353654
OCCC1COC(=O)C1,4.6757,71.82,-0.2634,0.0149,0.2783,1661.9687,0.159504,32.623,-1837.5603325691,-1848.75446562,-1859.422746129,-1709.5422214791
CC1CC=CC2CC2O1,1.0438,84.15,-0.2343,0.0155,0.2498,1125.2088,0.183589,32.903,-2032.223664513,-2045.7596611521,-2057.61456118,-1889.872620354
CC1(O)CC1CC=O,2.6529,69.37,-0.2456,-0.0195,0.226,1234.4079,0.150497,32.739,-1708.1805269491,-1718.459751878,-1728.535663891,-1589.365462853
OC1CC1C(=N)OC=O,1.2073,69.48,-0.2508,-0.0365,0.2142,1403.6875,0.122706,31.324,-1578.694672308,-1587.518076357,-1596.40799636,-1470.083532061
ON=C1CC(C#N)C1O,3.4818,69.92,-0.2673,-0.0251,0.2422,1181.7944,0.111321,31.591,-1483.3089117451,-1491.1565392991,-1499.453463297,-1381.207549864
Cc1cc(c(nc1)F)C,3.2297,79.04,-0.2413,-0.0232,0.2181,1221.0244,0.135548,30.996,-1772.077258383,-1781.829375752,-1791.3122917601,-1657.15714265
CCC12OC1COC2=O,4.0626,68.01,-0.2602,-0.0101,0.2501,1076.0916,0.135689,30.199,-1702.7500640631,-1712.753812541,-1722.236728549,-1586.9740260541
CC1C=CC(=O)N2CC12,4.5565,78.24,-0.242,-0.0412,0.2008,1058.3945,0.149036,30.231,-1808.3121380791,-1819.3619440601,-1829.437856073,-1686.2352822011
Cc1c(n(nc1O)C)N,2.7116,76.86,-0.1983,0.0436,0.2419,1197.8245,0.147758,34.943,-1720.162811304,-1730.049843108,-1740.125755121,-1598.260402928
c1c(oc(n1)NC=N)N,0.9957,74.69,-0.1821,0.0062,0.1883,1223.6522,0.114407,30.203,-1482.54021322,-1490.585506109,-1498.882430107,-1380.25624622
CN1C=CN=C1C1CO1,3.121,75.82,-0.2181,0.013,0.2311,1110.3604,0.137624,29.394,-1696.065838195,-1706.198853527,-1715.681769535,-1580.097782432
CC1OCC2OCC2=C1,1.8294,78.25,-0.2406,0.007,0.2476,1147.2395,0.160148,30.699,-1843.9922998191,-1855.940698688,-1866.609606706,-1714.730465891
CCC1=NC(=N)C=CO1,3.8,79.63,-0.2337,-0.0244,0.2094,1242.435,0.137289,30.278,-1715.947833351,-1725.9026361271,-1735.385552135,-1600.49307995
COC1(CC1C#C)C#N,3.3943,77.87,-0.2638,0.0022,0.2661,1206.9663,0.121289,33.64,-1643.1147462481,-1651.456850894,-1660.346770897,-1535.108524677
N=C1OCCC11CO1,3.24,62.35,-0.2593,0.0039,0.2631,817.9512,0.119987,25.55,-1471.486014676,-1480.550382181,-1488.847933688,-1370.396824812
c1coc(c1O)N,0.8686,52.74,-0.1809,0.0344,0.2153,645.8036,0.090579,24.081,-1207.413912242,-1213.938123315,-1220.457314316,-1128.280634779
c1c(c(ncn1)F)C=O,2.4949,64.87,-0.2724,-0.0912,0.1812,1024.0092,0.078354,24.597,-1346.962501207,-1353.316029832,-1359.833338306,-1263.685781817
O=CC1CC23CN(C2)C13,3.9267,78.75,-0.2208,-0.0347,0.1861,1078.8299,0.147348,29.234,-1702.4381920901,-1713.7741421751,-1723.850054188,-1579.8687416471
CC1C2C=CC(C)C12,0.195,79.28,-0.2219,0.0212,0.2431,889.3216,0.178216,30.512,-1940.7108894981,-1953.6745979291,-1964.937129461,-1807.117360943
CC(O)CC(O)C#N,5.6182,65.32,-0.2799,0.0255,0.3054,1218.8948,0.140667,32.342,-1607.0587066171,-1616.564840458,-1626.048383975,-1494.140972103
CC1C2(C)CC(=O)C12C,3.398,84.4,-0.2323,-0.0024,0.2299,1149.8922,0.18011,36.677,-2045.5525831821,-2058.0305996471,-2069.884872166,-1904.396316159
CC1C(CO)NC1=O,4.0965,65.28,-0.2434,0.038,0.2814,1044.2723,0.141463,30.858,-1611.888015881,-1621.5610671161,-1631.044610633,-1498.9351408631
NC(=O)C1=CC2CC1O2,2.7229,71.18,-0.2416,-0.0438,0.1978,1123.6765,0.125394,29.093,-1613.862786704,-1623.360762928,-1632.250682931,-1504.485457968
C1C2OC3CC12CC=C3,1.7144,78.45,-0.2325,0.0063,0.2389,897.1149,0.16264,28.136,-1897.98254667,-1910.828910918,-1921.497191427,-1767.694108018
O=CC1(CO1)C(=O)C#C,3.181,66.67,-0.2624,-0.083,0.1794,1124.6259,0.084878,30.379,-1403.8104240441,-1409.853335714,-1416.9642677021,-1315.650429616
CC1C2OC2(C=O)C1C,3.9191,77.37,-0.2546,-0.0396,0.215,1206.5133,0.156599,33.714,-1846.583911989,-1857.712156595,-1868.381064613,-1718.315424808
CN(C=O)C1(CC1)C#C,3.652,79.66,-0.2463,0.0185,0.2647,1202.1772,0.145237,34.877,-1783.4853720031,-1793.497278098,-1803.573190111,-1662.231180424
OC(CC#N)C(=O)C=O,4.8085,64.17,-0.289,-0.1313,0.1578,1303.8413,0.097697,31.563,-1462.4310598061,-1469.0274344141,-1476.7313624071,-1367.887416321
C1OC2CCCC1C=C2,1.4442,81.6,-0.2364,0.0133,0.2497,959.44,0.186829,30.1,-2047.251877554,-2061.4053430491,-2073.260243077,-1904.1973958061
CC1N2C3C=CC1(O)C23,2.1986,75.22,-0.2264,-0.0053,0.2211,920.777,0.147739,30.912,-1771.157330189,-1782.415469158,-1792.491381171,-1647.94531053
CCC#CC1CC2OC12,1.6389,85.88,-0.2361,0.0488,0.2849,1756.4607,0.158055,33.001,-1872.340018894,-1883.4783036441,-1894.147211662,-1745.6239889791
COCC1COC(=O)O1,5.0037,65.27,-0.279,0.0411,0.3202,1427.8168,0.135743,30.131,-1658.6644192681,-1668.294172382,-1677.7770883901,-1543.778189021
CC(C)CCC1CC1,0.0479,86.1,-0.2689,0.0868,0.3557,1623.7947,0.222456,36.585,-2191.2915484321,-2206.3969450801,-2220.031460632,-2033.4592297341
C#Cc1ccc(o1)N,2.4284,75.37,-0.1846,-0.004,0.1806,979.7332,0.095432,27.529,-1399.490024579,-1406.485494911,-1413.596426899,-1312.049782974
COC1(CC1)CCO,0.4191,71.27,-0.2472,0.0809,0.3281,1168.8598,0.174941,34.117,-1816.9359942661,-1828.7670489521,-1840.028952975,-1684.771931213
OCC1C(C#N)N1C=N,5.1731,72.04,-0.2562,-0.0033,0.2529,1139.6799,0.123564,32.086,-1557.5388338821,-1566.0371882691,-1574.9264807631,-1448.9327137071
CC1CC2CC(=O)OC12,4.2532,74.78,-0.2641,0.0154,0.2795,1109.5503,0.160612,30.418,-1891.3911921341,-1903.3464936021,-1914.0154016201,-1762.3690666441
c1cnc[nH]c(=O)c1=O,4.1765,72.24,-0.2608,-0.0884,0.1724,1024.9877,0.091402,26.045,-1420.710496432,-1427.7555399751,-1434.865844454,-1331.255323428
CN1C2C3CN4C3C1C24,1.6828,77.37,-0.2211,0.0691,0.2902,906.7348,0.162568,27.053,-1810.89057256,-1823.783372474,-1834.452280492,-1680.334187565
c1cocc1C(=O)C=O,1.6865,67.18,-0.2526,-0.0988,0.1538,1136.6693,0.089,26.596,-1463.8555052361,-1470.716688642,-1477.8276206301,-1374.742324637
C#CCNC1=NCCO1,1.3587,75.98,-0.2196,0.0358,0.2554,1394.5164,0.136451,31.563,-1676.820137165,-1686.322505952,-1695.80542196,-1562.50996018
c1cc(oc1)CO,1.3285,55.81,-0.22,0.014,0.234,740.7571,0.102792,22.717,-1323.432168725,-1331.041342859,-1338.153529865,-1238.0834146171
CC1CC2=CC(O)CC12,2.1527,85.15,-0.2312,0.0142,0.2454,1208.6125,0.183352,33.599,-2029.1626756111,-2042.5323823651,-2054.387282393,-1887.1498588031
c1c2c(on1)C(=O)OC2,5.0155,61.61,-0.2898,-0.0719,0.2178,954.7087,0.079862,23.103,-1332.3798195561,-1339.1851546611,-1345.702463135,-1248.4159778111
CCOCc1ccc[nH]1,2.0226,84.01,-0.1962,0.0439,0.2401,1679.0309,0.171528,33.507,-1946.2273211171,-1958.1951727651,-1969.457076788,-1812.082212151
CCC#CC#CC#N,6.4821,96.27,-0.2644,-0.0712,0.1932,1916.1851,0.094798,28.471,-1438.1251262001,-1444.4077463081,-1451.519305805,-1352.408024309
COC1C(C)C1C#C,1.033,74.94,-0.2276,0.0488,0.2765,983.2233,0.151047,32.983,-1727.086118101,-1737.357812922,-1747.434352444,-1607.956671996
O=C1OC2C3C4CC13C24,4.5213,68.54,-0.2549,0.0042,0.2591,864.0922,0.114762,24.183,-1571.799603416,-1581.500265047,-1589.797189045,-1467.862150201
CC1N(CC#C)CC1=O,2.2626,79.6,-0.2376,-0.026,0.2116,1410.2648,0.144165,34.358,-1772.70037482,-1782.7354987481,-1792.811410761,-1651.663301355
C1CNc2c1onc2O,2.713,67.79,-0.2018,0.0035,0.2053,1052.615,0.115531,27.147,-1499.6799940461,-1508.610074625,-1516.906998623,-1396.036842552
OC1(CC2CO2)COC1,2.1011,70.82,-0.2575,0.0534,0.3108,1323.3876,0.157578,32.904,-1776.5570451341,-1787.81079154,-1798.479699558,-1648.4146872621
COC1C=CCC11CN1,1.9363,80.91,-0.2369,0.014,0.2508,1181.5324,0.171362,32.661,-1906.4714884221,-1918.8108253981,-1930.072729421,-1771.50810772
c1cc(=O)oc(c1F)F,3.0891,58.66,-0.2402,-0.0733,0.1669,1048.2072,0.06393,25.54,-1251.0490055751,-1256.5039413121,-1262.4288812901,-1174.540598259
COc1nc(co1)CO,1.2891,68.06,-0.2138,0.0311,0.2449,1432.8421,0.123501,31.081,-1583.6363056831,-1592.2018035331,-1601.091723536,-1475.362765278
COCC(C#N)N(C)C,3.4635,79.74,-0.2185,0.0273,0.2458,1307.3015,0.180017,37.956,-1924.918370495,-1936.679771682,-1948.534044201,-1784.7441550571
OCC12CC3C4C3N1C24,2.1278,73.15,-0.2267,0.0688,0.2955,1017.3789,0.149349,28.775,-1760.4451240501,-1771.9799944881,-1782.055278992,-1637.3629987541
C#Cc1cc(no1)C#N,5.2161,75.85,-0.2776,-0.0799,0.1977,1276.3016,0.065564,26.292,-1294.034627093,-1299.2473443561,-1305.172284334,-1217.7521230171
Cc1nc(=O)cnn1C,6.4843,75.88,-0.2329,-0.0482,0.1847,1131.2864,0.124707,30.055,-1599.123855312,-1608.121706863,-1617.011626866,-1489.910306425
COC1C2OC1C=C2,2.6446,65.3,-0.2381,0.0006,0.2387,880.1394,0.130273,26.275,-1542.918501691,-1552.805533495,-1561.696081007,-1435.5272389401
CC(=O)NCC1CCC1,3.4455,84.66,-0.2396,0.0379,0.2775,1767.6584,0.193854,36.108,-2070.339816191,-2083.481109669,-2095.929005702,-1924.53245246
CC1=CC(=N)C(F)=NO1,2.5877,71.11,-0.2437,-0.0576,0.186,1128.2041,0.100008,28.534,-1423.302736111,-1430.9225778981,-1438.626505891,-1327.0127350791
N=C1OC2C=CC(=O)C12,4.392,68.89,-0.2578,-0.0736,0.1842,961.3834,0.102386,25.933,-1514.788528239,-1522.9869333241,-1530.690861317,-1418.1546522751
c1[nH]nc(n1)N(=O)=O,6.6421,51.63,-0.2917,-0.086,0.2057,799.3183,0.062384,20.44,-970.694927118,-975.869366332,-981.201310305,-902.0567376799
O=C1NC2C3CC2C1O3,4.5002,67.83,-0.23,0.0195,0.2495,887.072,0.127926,25.531,-1632.8731718591,-1643.294841331,-1652.184761334,-1522.058847513
CC(C)C1C(C#C)N1C,1.1274,88.88,-0.2211,0.0352,0.2562,1295.7317,0.190949,39.347,-2065.8361840981,-2078.7189438681,-2091.166839901,-1918.6206901711
c1nc(on1)N=CN,5.273,64.72,-0.237,-0.0401,0.1969,1004.4081,0.085232,24.242,-1198.412295637,-1204.634674881,-1211.153238373,-1117.498147632
CC(C)OCCCCO,0.4399,87.71,-0.2465,0.0802,0.3267,2608.1441,0.225642,41.914,-2236.4577637251,-2251.092528623,-2265.319412671,-2071.377088568
COC12C(O)C1NC2=N,3.4503,70.9,-0.2297,0.016,0.2457,1059.4693,0.134907,32.494,-1599.4049793441,-1608.980766684,-1618.463682692,-1483.7155375771
CCC1CC2CC2CO1,1.1901,85.41,-0.2439,0.0818,0.3256,1344.2625,0.207527,34.364,-2165.8968867111,-2180.8435235821,-2193.883788111,-2010.8582380811
Cc1cncn1C(C)C,4.1878,84.58,-0.2082,0.0368,0.245,1236.9234,0.183055,35.06,-2023.597925799,-2036.3125131571,-2048.167413185,-1882.442913794
CC(=N)OCC1(C)CC1,1.2835,84.56,-0.2577,0.0363,0.294,1588.6916,0.192391,37.603,-2055.712581401,-2068.776691272,-2081.224587305,-1908.77570147
CN=C1ON=NC(F)=C1,1.1291,68.22,-0.2549,-0.1046,0.1503,1189.1642,0.08626,28.152,-1287.881901348,-1294.3973272951,-1301.5082592831,-1198.795076127
NC(C#N)C(N)C(N)=O,5.4693,69.24,-0.2495,-0.0022,0.2473,1250.172,0.136326,35.993,-1609.435710709,-1618.171891007,-1627.654807015,-1494.740870707
Cc1ccoc(=O)c1C,4.5898,79.27,-0.2242,-0.0498,0.1744,1126.0257,0.135142,31.553,-1783.9666714061,-1793.6020721011,-1803.0849881091,-1669.2266507561
O=CC1OC1C#C,2.3004,54.08,-0.2644,-0.0483,0.2161,757.3833,0.075445,23.635,-1149.1572317,-1154.678055882,-1160.604250878,-1077.4862912651
C#CC#CC#CCO,2.0963,98.18,-0.2347,-0.0551,0.1796,1903.8054,0.081251,29.452,-1333.645505209,-1338.8977555391,-1345.416319031,-1254.642122109
CC1CC(C)C1OC=O,3.8742,80.74,-0.2769,0.0101,0.2871,1358.9597,0.180577,35.607,-2001.22660244,-2013.6682233831,-2025.522495902,-1860.8227187081
C1OC1C1CC2CC12,1.8051,71.49,-0.2501,0.0876,0.3377,1014.8795,0.154606,27.36,-1726.548342888,-1738.081958308,-1748.15849783,-1606.326403614
OC1C2CC2(O)C11CC1,2.1079,75.76,-0.2415,0.0693,0.3108,1058.0983,0.158113,33.9,-1827.5892145591,-1839.092082038,-1849.760362547,-1698.564579033
CCC#CC(C)(O)CO,2.7156,84.77,-0.2465,0.0362,0.2827,1825.9734,0.178955,40.4,-1972.4703750061,-1983.9883027011,-1995.84257522,-1833.5354898431
CC1=NCC(CO)O1,0.6891,65.2,-0.2463,0.0232,0.2695,1029.9721,0.142475,29.149,-1614.8724486851,-1624.8849822891,-1634.368525806,-1501.613349275
CCOCC1(CC1)C#C,1.3095,86.57,-0.2407,0.0555,0.2962,1581.3885,0.179402,37.59,-2005.251445166,-2017.404411969,-2029.258684488,-1865.311918094
CC1CC1OCCO,1.9646,72.0,-0.2473,0.0776,0.3248,1188.5079,0.175682,33.278,-1820.0289861271,-1832.0351158241,-1843.297647356,-1687.879355781
CC1C2OC3(CC3)C12O,2.1404,75.78,-0.2237,0.0669,0.2906,1060.894,0.157104,33.923,-1820.3283079201,-1831.72387136,-1842.392779378,-1691.442351883
CCC12CC1(O)C(C)C2,1.0619,86.43,-0.2373,0.0762,0.3135,1319.6426,0.204247,38.081,-2152.4813718001,-2166.6668402541,-2179.707732292,-1998.122942926
CCC(=O)NCC1CC1,3.4241,85.15,-0.2395,0.0377,0.2772,1946.4511,0.193431,37.06,-2069.309446413,-2082.3013927491,-2094.749288782,-1923.407956332
Cn1nc(c(n1)N)C#N,4.7452,74.12,-0.2343,-0.0365,0.1977,1174.4306,0.102759,29.488,-1420.038434293,-1427.272358045,-1434.976286038,-1323.845069647
CC(=N)Nc1nnon1,3.3964,66.51,-0.2642,-0.076,0.1882,1282.0931,0.10068,28.448,-1326.151165222,-1333.562046512,-1341.265974505,-1229.753232642
COC1C2C3C(O)C1N23,2.1158,70.46,-0.2584,0.0536,0.312,1020.7787,0.148595,29.842,-1704.7072646341,-1715.8455493841,-1725.921461397,-1581.9188135501
COC1CCC=CCO1,1.6242,81.26,-0.2449,0.019,0.2639,1308.9105,0.182853,33.674,-1984.7827290951,-1997.7671453231,-2009.621417842,-1843.3547506751
CC(CO)N1C=CC=N1,1.0677,77.65,-0.2374,0.023,0.2603,1326.2072,0.160427,32.711,-1825.2806089481,-1836.570123367,-1847.239031385,-1697.118170788
c1c(ncc(n1)F)C=O,1.9942,66.58,-0.2651,-0.0908,0.1743,1186.7895,0.077783,24.82,-1340.972300293,-1347.3208088461,-1353.838744829,-1257.730721407
OC12CC(C1)C=CCC2,1.3691,82.65,-0.2333,0.0198,0.2531,1066.0798,0.184617,32.725,-2037.7225258801,-2051.430459985,-2063.285360013,-1895.0094090281
CC(C)(C#N)C(N)C#C,3.507,81.22,-0.2543,0.0171,0.2715,1210.0997,0.156597,38.681,-1851.588296264,-1861.91960444,-1872.588512458,-1723.750280257
c1c2n(c(n1)O)CCO2,3.4652,66.87,-0.1848,0.0574,0.2422,1010.5159,0.115856,26.816,-1530.7623973431,-1539.6749076701,-1547.971831668,-1427.176349168
CC12CC3CC(O3)C1O2,0.5738,73.23,-0.2422,0.0643,0.3065,979.7307,0.160615,29.788,-1847.3093123931,-1859.6555519681,-1870.324459986,-1717.3647486731
C1OC1C1NC11COC1,2.6616,73.01,-0.2478,0.0549,0.3027,1330.5813,0.147172,30.304,-1696.761118167,-1707.559293039,-1717.635205052,-1574.8869476961
CC1(CC1)C1C(O)C1O,1.9966,78.28,-0.2287,0.0515,0.2802,1172.1261,0.181259,36.59,-1959.971650744,-1972.7125934801,-1984.567493508,-1818.4319757221
C1C2C3C1C1(COC1)N23,2.846,74.04,-0.2425,0.0765,0.3191,986.8883,0.149003,27.495,-1740.435117058,-1752.0973718231,-1762.173283836,-1617.3492267081
CCC1(CO1)C1(C)CO1,0.1389,77.81,-0.2586,0.0791,0.3377,1232.8417,0.180238,36.122,-1963.5547271341,-1976.219113772,-1988.0740138,-1822.346376864
CC1(CC1C#C)C=O,2.5331,73.8,-0.2498,-0.0271,0.2227,1029.7853,0.127579,31.091,-1619.8981682661,-1628.7868332511,-1637.677380763,-1513.7110952861
CCCCC1CCC1=O,2.5424,87.37,-0.2363,-0.0169,0.2193,1850.3128,0.204196,37.068,-2177.7894372791,-2191.7728478351,-2204.813739873,-2024.6803788241
CCC1C2C3CC1C23,0.2332,77.52,-0.2424,0.0866,0.329,955.2551,0.178623,28.727,-1910.11229564,-1923.3828559721,-1934.645387504,-1776.557045134
O=CC12CC3C1N3C2,2.6219,65.14,-0.2464,-0.0377,0.2087,805.8826,0.119404,24.444,-1484.2652354611,-1493.5806065661,-1501.878158073,-1383.200518448
N=C1OC2CC1CCC2,3.0946,78.47,-0.2538,0.0326,0.2863,978.4884,0.175767,29.238,-1955.767340444,-1969.133282144,-1980.395186167,-1819.06073974
CCC(OC)C1(C)CC1,0.9373,89.01,-0.2463,0.0845,0.3308,1392.7461,0.226566,40.83,-2281.376740472,-2296.65783964,-2310.884723688,-2114.532765025
C1C2C3C4C=CC3N1C24,1.4355,78.07,-0.2205,0.0111,0.2315,822.9932,0.152245,24.983,-1817.463101826,-1830.0107717901,-1840.086683803,-1693.2828357801
CC(C)CC1(O)CC1O,1.9622,82.2,-0.2434,0.0653,0.3088,1471.0263,0.202406,40.786,-2102.5228702741,-2116.1416981011,-2129.1825901391,-1948.7229244101
COC12COC1=NCC2,2.6706,72.0,-0.2434,-0.0009,0.2425,990.8988,0.147947,30.451,-1722.6816324301,-1733.642332133,-1743.718244146,-1599.924556796
CC#CC1C2C3OC2C13,1.9532,81.48,-0.2297,0.0488,0.2785,1428.8783,0.134623,29.777,-1710.3278627471,-1720.3378863151,-1729.820174814,-1596.1745630121
O=C1NCC11CC2CN12,2.9701,72.59,-0.2399,0.019,0.2589,996.6291,0.137357,29.024,-1670.3323216141,-1680.705045384,-1690.187333883,-1553.945717348
CC12CC=C3COC1C23,1.0915,80.78,-0.2174,-0.0193,0.1981,981.6692,0.160564,29.797,-1879.6504987441,-1891.9998758641,-1902.668783882,-1749.9073654131
NC1=C(OC=N)N=CN1,3.6935,71.75,-0.2085,0.0189,0.2274,1264.6252,0.114147,30.042,-1482.37706088,-1490.242258686,-1498.539182684,-1381.496831513
CC1=C(N)CC(O)C1=O,5.5165,78.49,-0.2193,-0.0173,0.202,1197.4361,0.147336,34.452,-1784.648773689,-1794.7962217281,-1804.872133741,-1662.880652239
CC1=CCCCC1C#N,4.1018,85.65,-0.2494,0.0079,0.2573,1246.355,0.172485,33.132,-2006.0778745191,-2018.3889735901,-2029.650877613,-1871.028525084
C1N=C2C3OC4C1N2C34,3.0304,68.12,-0.2334,-0.043,0.1905,736.4197,0.115505,23.038,-1488.822205819,-1498.783911194,-1507.080835192,-1384.150567074
C1C2CC3=CNN=C3N12,3.399,74.06,-0.2183,0.0207,0.239,955.835,0.128858,25.945,-1621.932552444,-1632.1778918871,-1641.067184381,-1511.1891366151
CC12OCCC1NC2=O,4.2722,71.74,-0.2319,0.0261,0.258,993.4648,0.148533,30.903,-1771.8425700171,-1782.7787968691,-1792.854708882,-1649.0698066581
COCC1C2C3NC3C12,2.2095,79.52,-0.2113,0.0701,0.2814,1387.179,0.170505,32.37,-1854.8174575781,-1867.2753937551,-1878.536670269,-1719.625036091
CCC1COCC1O,1.7011,70.72,-0.2405,0.0678,0.3082,1061.5706,0.177104,31.865,-1839.3098276611,-1851.5751185751,-1862.837650107,-1706.6349722821
CN(C=O)C1CC(O)C1,2.651,77.08,-0.2397,0.0276,0.2673,1506.8969,0.170264,34.81,-1879.220655079,-1891.001509045,-1902.263413068,-1744.611816962
C1C2CC11OC1C=CC2,2.5191,79.31,-0.2502,0.0041,0.2543,942.5813,0.161456,29.039,-1882.471151699,-1895.075924982,-1905.744833,-1752.483917367
NC(=O)CC1CC1C#N,2.1004,73.5,-0.2573,0.0217,0.279,1447.8104,0.135413,33.404,-1715.037945301,-1724.198949192,-1733.6818652,-1601.094233572
c1c[nH]cc(c1=O)C=O,6.8759,73.72,-0.2273,-0.0638,0.1635,1100.8283,0.103102,27.252,-1545.355746647,-1553.217179399,-1560.921107392,-1449.042527782
CNC1=C(C)C(=N)OC1,5.2249,85.32,-0.1983,0.0053,0.2036,1303.6125,0.159463,34.129,-1834.6493183181,-1845.567974918,-1856.236882936,-1706.4925277391
C1CC2(C1)CCN=CO2,2.3341,79.04,-0.2433,0.0306,0.2739,1108.7574,0.173269,30.573,-1933.631960469,-1946.5699410311,-1957.831845054,-1797.5867542511
Cc1cn(cn1)C2CC2,3.6358,82.61,-0.2115,0.0331,0.2446,1362.6969,0.160701,31.44,-1883.146978892,-1894.737070122,-1905.40597814,-1754.679571358
c1c(c[nH]c1O)C=O,4.6313,63.81,-0.2051,-0.0288,0.1763,1016.6798,0.096137,26.226,-1379.4837826411,-1386.550788999,-1393.662348496,-1291.8697210431
O=C1CC2C3CC3OC12,3.497,70.44,-0.2284,-0.0323,0.1961,937.6123,0.136821,27.93,-1727.5774576481,-1738.3329619081,-1747.815250407,-1611.121827392
CC(=O)CC#CCC#C,2.4084,83.71,-0.2456,-0.0152,0.2304,2091.0919,0.130898,36.113,-1759.9920625521,-1768.369307702,-1777.85222371,-1648.983210416
OC1CC1C1C2CC1O2,3.1687,76.28,-0.2299,0.0763,0.3062,1274.5432,0.159011,31.255,-1798.2788966781,-1810.1400717961,-1820.808979814,-1669.6169613541
CCC1COC1(C)C=O,3.7465,79.34,-0.2376,-0.0233,0.2143,1329.009,0.179574,36.247,-1984.5310979861,-1996.842197057,-2008.697097085,-1843.9395890631
Cc1coc(n1)C#N,5.0461,65.43,-0.2639,-0.0623,0.2016,973.2393,0.084622,24.15,-1317.915109597,-1324.284953456,-1330.803516948,-1236.909972787
C1CC1C1(CN1)C1CO1,2.3715,78.32,-0.2404,0.0723,0.3127,1176.2864,0.170907,32.713,-1881.91831627,-1894.287773678,-1905.549677701,-1746.9599556401
COC(=N)NC(=N)C=O,1.981,71.7,-0.2551,-0.0756,0.1795,1318.1719,0.123347,32.603,-1535.72160097,-1544.02354504,-1552.913465043,-1427.533401789
C1CCC(=O)C(=O)CC1,4.2625,75.23,-0.2263,-0.0364,0.1899,1124.3916,0.159903,31.896,-1886.5499601991,-1898.008902048,-1908.677810066,-1758.3090834141
COC12CC1CN1CC21,1.9702,77.91,-0.2219,0.0792,0.301,1101.5411,0.171701,31.723,-1891.7476172461,-1904.4910700181,-1915.752974041,-1755.7745745631
CC1(CC1)NC=O,3.474,61.37,-0.2461,0.0299,0.276,756.9702,0.136133,27.494,-1510.946918141,-1520.4361092391,-1529.32728426,-1406.1673478481
CCn1cccc1,2.0863,66.65,-0.1997,0.0474,0.247,778.2199,0.138541,25.042,-1576.15828093,-1586.136301539,-1595.026849051,-1471.304664575
CC1(CN(C1)CCO)O,2.6407,79.83,-0.2178,0.0676,0.2854,1522.2402,0.192227,37.947,-1980.219483647,-1993.3545020351,-2005.801770559,-1832.769928863
NC(=O)C12COCC1O2,2.8845,64.88,-0.2504,0.0061,0.2565,1076.5717,0.124747,29.806,-1584.475912725,-1593.716610259,-1602.606530262,-1474.937941685
CC(C)(CC#N)C1CC1,4.0479,85.97,-0.2892,0.0346,0.3238,1381.9239,0.192774,37.833,-2110.6284040271,-2123.8707264541,-2136.318622487,-1963.1537488831
C#CCOCC(=O)CO,4.8607,73.0,-0.249,-0.015,0.234,1964.5412,0.130451,35.585,-1649.104947162,-1657.555610865,-1667.038526873,-1536.155837198
CC1C(COC1=O)C#C,3.6961,74.09,-0.265,0.0058,0.2709,1210.3109,0.135212,32.049,-1748.088216822,-1757.7593855301,-1767.2416740291,-1632.950982975
CCC1OC1C(=O)OC,2.6584,74.07,-0.2709,-0.006,0.265,1519.6754,0.1568,34.574,-1819.4623455001,-1830.0716401631,-1840.7405481811,-1692.284468961
CC(C)(C)C(O)CC#C,1.6415,87.85,-0.2555,0.0492,0.3047,1479.6769,0.201108,42.72,-2146.811827985,-2160.0528953941,-2173.093787432,-1993.5571874421
N=C1NC2CC2C(=O)N1,2.4319,72.13,-0.2286,-0.0056,0.2229,1034.2672,0.127659,28.854,-1605.393297731,-1615.001715539,-1623.891635542,-1495.313158915
CC(=O)C(=O)C1CN1,1.6006,63.84,-0.2488,-0.0913,0.1575,1031.2248,0.117206,28.627,-1477.5402215081,-1485.64638277,-1493.943934277,-1378.106400386
OC1C2COC11CCC21,2.7311,74.8,-0.2225,0.0653,0.2878,950.452,0.160731,30.105,-1813.2318086391,-1825.588715867,-1836.256996376,-1683.211943839
CC1(C)OC11CC2NC12,1.2791,79.35,-0.2322,0.0714,0.3036,1149.0177,0.169198,34.18,-1889.933488727,-1902.164894155,-1913.426798178,-1754.4524131
O=CC1=CN2CC2C1,2.7743,70.59,-0.2378,-0.0549,0.1829,934.1898,0.120066,25.03,-1522.3117336401,-1531.4884252561,-1539.785976763,-1421.313532581
Cc1cc(co1)CC#C,0.5971,81.18,-0.2144,0.0203,0.2346,1421.8265,0.134573,32.515,-1789.4805929891,-1799.0093171541,-1808.492233162,-1675.1942613461
Cc1c(cnc(n1)N)O,2.0639,76.48,-0.203,-0.0254,0.1776,1151.1733,0.125269,31.847,-1623.282951812,-1632.209894846,-1641.099814849,-1513.706075214
CCC1CC2N1CC2=O,2.5892,79.06,-0.2263,-0.0269,0.1994,1252.597,0.170485,32.644,-1909.6328787641,-1921.9960610821,-1933.257337596,-1774.613649761
CC1OC2(C)COC12,1.3422,67.59,-0.2414,0.0627,0.3042,876.5899,0.152706,29.449,-1692.4840168231,-1703.603476303,-1713.680015825,-1572.018604057
CC1CCC(C=C1)=NO,1.216,88.48,-0.2217,-0.0281,0.1936,1403.6421,0.171742,33.874,-1920.2967667101,-1932.6028457091,-1943.864749732,-1784.8909921631
C1CC1C1C2C3NC3C12,1.8954,83.24,-0.2042,0.0729,0.2772,1208.8493,0.171877,31.078,-1904.8468676211,-1917.8061834891,-1929.068087512,-1769.2710381351
CCC1N=COC1=O,1.8176,61.45,-0.2733,-0.0282,0.2451,946.2321,0.119262,26.374,-1508.922574107,-1517.64306668,-1525.940618187,-1408.397514834
CC1=CC2CC3C1C23C,0.437,88.1,-0.2089,0.0277,0.2366,1105.8106,0.18333,32.84,-2082.68982082,-2096.2421326931,-2108.096405212,-1940.4692985331
OC1CC2NC(=O)C12,4.8728,61.36,-0.241,0.0272,0.2682,801.863,0.11954,26.58,-1472.764878018,-1481.7031162141,-1490.000667721,-1371.744086635
OCC1CCC2NC12,1.6879,70.67,-0.2325,0.0786,0.3111,1001.1522,0.167726,29.26,-1765.342204286,-1777.458148058,-1788.127056076,-1638.2396288271
Cc1c[nH]c2c1OCO2,1.7271,71.8,-0.169,0.0472,0.2162,1070.7899,0.125486,29.466,-1625.2307397481,-1634.511597858,-1643.401517861,-1515.7373218471
CCc1nc([nH]n1)CO,3.3245,74.6,-0.2437,0.0227,0.2663,1471.4146,0.148472,32.521,-1724.028266744,-1734.1424568061,-1744.218368819,-1603.375228787
CNc1cc(n[nH]1)C=O,6.9294,76.32,-0.2158,-0.0396,0.1762,1422.3567,0.125321,30.667,-1590.3908125591,-1599.2393169681,-1608.129236971,-1481.34794612
Cc1c(cn[nH]c1=O)N,4.6309,76.32,-0.2172,-0.0402,0.177,1086.8752,0.126134,31.184,-1612.03924555,-1621.099220492,-1629.989140495,-1502.356319931
COCc1cc(co1)N,1.0995,76.74,-0.1876,0.0318,0.2194,1570.8402,0.147174,33.262,-1753.7257576781,-1763.870695681,-1773.946607694,-1632.7024894111
OCC(CC1CC1)C#C,1.9332,85.13,-0.2513,0.0548,0.3061,1485.274,0.180967,37.291,-2004.79712865,-2017.213649233,-2029.068549261,-1864.107728323
CC12CC3(C1)COCC23,1.814,83.01,-0.2399,0.0921,0.332,1090.4344,0.184288,31.431,-1998.1831837901,-2011.9908918261,-2023.845791854,-1855.5792535041
OCCC(NC=O)C#C,2.2999,75.86,-0.2566,0.0166,0.2732,1464.2441,0.144953,36.274,-1737.8089918931,-1747.2580224151,-1757.333934428,-1617.558187205
OC12CC1C1=CCOC21,1.3996,74.95,-0.2222,0.0037,0.2259,1025.121,0.136093,29.358,-1694.6432752921,-1705.1327157361,-1714.615004235,-1578.2698487151
C1CC1C1CCC=CC1,0.2235,90.97,-0.2343,0.0335,0.2678,1417.7903,0.207933,33.885,-2221.2425530021,-2236.3102991101,-2249.351191148,-2066.4279250851
O=COC1C2CCCC12,3.8856,75.43,-0.2712,0.0028,0.274,1175.768,0.160472,30.414,-1875.150004196,-1886.88818755,-1897.557095568,-1746.774840485
c1coc2n1c(cn2)N,3.7689,68.48,-0.212,0.007,0.219,968.6838,0.104115,26.391,-1468.852359403,-1476.931537778,-1484.635465771,-1371.95430215
CC1(COC=N)CCO1,4.4269,77.28,-0.2455,0.0308,0.2763,1330.0774,0.169505,34.431,-1863.723692815,-1875.472543822,-1886.733820336,-1729.395351221
CC1C2CC1(C=O)C2=O,3.7481,75.13,-0.2481,-0.0394,0.2087,1100.7636,0.134488,31.031,-1720.086255206,-1729.8961034031,-1739.379019411,-1604.8881529861
CC1=CC=CCC=CC1,0.44,94.53,-0.2035,-0.0187,0.1848,1234.3352,0.18393,33.683,-2094.685910373,-2107.9081525121,-2119.76305254,-1953.2434992461
C1C2C3C4C=C1C2C34,1.3983,72.83,-0.1939,-0.0168,0.1771,639.324,0.132961,22.811,-1623.774918868,-1634.79272189,-1643.683269402,-1515.2428447551
CC1=CC2OC1OC2=N,3.0742,70.43,-0.2539,-0.0177,0.2361,983.4542,0.125569,27.973,-1628.1699919041,-1637.916461692,-1646.806381695,-1518.178331857
Cn1cc(c(n1)C#N)N,6.5288,77.82,-0.2172,-0.0207,0.1965,1207.0073,0.114167,30.684,-1537.627345803,-1545.550901946,-1553.847825944,-1435.479548256
Cn1cnc2c1ocn2,5.256,68.77,-0.2163,0.0007,0.217,969.8771,0.103875,25.478,-1468.04475532,-1476.131463803,-1483.835391796,-1371.217606584
CNc1cc[nH]c1C#N,4.297,82.6,-0.1941,-0.0083,0.1857,1217.2018,0.126277,31.364,-1659.17772163,-1667.999870661,-1676.889790664,-1550.321225364
CC1(O)CCC=C1C#C,1.1778,86.42,-0.2324,-0.0208,0.2116,1140.1678,0.157449,35.552,-1907.6938759541,-1918.7857250381,-1929.454633056,-1779.486884655
CC(CC#N)C#CC=O,2.347,81.84,-0.2771,-0.0734,0.2038,1891.8002,0.121696,33.43,-1673.938615837,-1681.8609169621,-1690.750836965,-1567.6354536921
c1c[nH]c2c1CC=C2,1.4583,75.08,-0.1762,0.0035,0.1797,803.2093,0.122356,24.412,-1603.4762577361,-1613.0708703461,-1621.368421853,-1501.9653818241
CCOCCC1COC1,2.1589,83.65,-0.2436,0.0767,0.3204,2232.0888,0.204368,36.259,-2094.1387225251,-2107.9784335201,-2121.019325558,-1941.4281322851
CC1=CC(CO)CC1O,2.0266,81.77,-0.2352,0.0229,0.258,1451.6966,0.181664,36.476,-1994.0811574571,-2006.5485062691,-2018.403406297,-1853.161461327
CC(CNCC#C)C#N,3.5883,83.37,-0.247,0.0278,0.2748,1921.1987,0.157334,36.571,-1846.0097412541,-1856.3567371551,-1867.025645173,-1719.2253128581
C1C(CO1)C2(COC2)O,1.846,70.6,-0.2424,0.0507,0.2931,1198.4772,0.15862,31.796,-1775.3403051831,-1786.767244073,-1797.435524582,-1646.9783191611
O=CC1CC1(C=O)C#C,3.4368,75.46,-0.2521,-0.0592,0.1929,1203.2663,0.108641,32.391,-1592.4873201281,-1600.1096719511,-1608.40596844,-1491.1734820421
c1c(oc(n1)C=O)C=O,2.2348,70.59,-0.281,-0.1114,0.1696,1263.1181,0.076966,25.534,-1350.4577263371,-1356.4667525211,-1362.9840609951,-1267.664188877
O=CC12C3C4C1N4C23,3.0033,63.17,-0.2366,-0.0288,0.2077,764.1658,0.095061,22.655,-1325.5857796131,-1333.3945016091,-1340.506061106,-1237.552542003
O=C1C2CCC1C1CC21,2.9492,77.17,-0.2297,-0.0089,0.2208,925.0018,0.162828,28.396,-1924.3762027191,-1936.997918745,-1947.666199254,-1794.500664989
OCC1C2CC1C2O,1.2796,67.88,-0.2573,0.0662,0.3234,1012.6504,0.154225,29.679,-1668.71585843,-1679.8779885221,-1689.954528044,-1548.439953382
CN=C1OC(C)C(N)=C1,4.8085,86.02,-0.2032,0.0044,0.2076,1329.8025,0.158858,34.895,-1834.852003725,-1845.749952528,-1856.418860546,-1706.911076242
CC1C(O)C2N1C2(C)C,0.8219,82.68,-0.2239,0.0652,0.2891,1259.6687,0.192259,37.724,-2026.6965652411,-2040.103922535,-2052.551818568,-1878.252408692
CC(C)(C#C)C(O)CO,2.3122,80.29,-0.2553,0.0515,0.3069,1341.8602,0.178689,40.74,-1961.4745347991,-1973.3068445031,-1985.161744531,-1820.783251945
Cc1cc([nH]c1)C(=O)N,4.3015,80.48,-0.2152,-0.0153,0.1999,1352.4641,0.137415,32.325,-1740.0379038611,-1749.6965223891,-1759.179438397,-1624.6088783291
CC1CCC2(C)CC2O1,1.3195,85.95,-0.2341,0.0881,0.3223,1261.6953,0.206081,35.791,-2167.6972100321,-2182.4913622161,-2195.532254254,-2012.4401882701
COC12CC(OC1)C2C,1.3871,77.93,-0.2394,0.0788,0.3182,1116.8281,0.182536,33.561,-1967.626005526,-1980.8250298321,-1992.67992986,-1825.591225903
NC1=CC=NC(=N)O1,5.5615,67.38,-0.2093,-0.0388,0.1705,838.3976,0.097308,25.679,-1327.134471825,-1334.41671377,-1341.528273267,-1238.970084834
NC(C#N)C1CC1O,1.37,65.35,-0.2406,0.0141,0.2548,1022.4638,0.131318,29.782,-1528.173295209,-1537.37822473,-1546.268772242,-1421.216268686
CC(C)C(OC=N)C=O,1.822,78.9,-0.256,-0.0433,0.2126,1465.5223,0.166959,37.085,-1880.7442469311,-1891.742597174,-1903.004501197,-1747.748106944
NC1=CC(=O)CN2CC12,5.5304,78.83,-0.2094,-0.0277,0.1817,1081.4208,0.137785,30.559,-1695.4038162,-1705.647273116,-1715.130189124,-1579.054234965
O=C1NCC1C#CC#N,6.5434,79.74,-0.2686,-0.0499,0.2186,1542.8068,0.089585,28.597,-1441.796681359,-1448.1960181411,-1455.306950129,-1353.32983503
Cc1ccc(c(c1)N)C,1.4985,92.58,-0.1939,0.0146,0.2085,1302.9116,0.171792,35.041,-2030.1535123221,-2042.1527394201,-2053.414643443,-1895.6375455371
CCC1(C)OC(=O)C=C1,4.7134,77.88,-0.2649,-0.041,0.2239,1188.415,0.158365,33.521,-1901.8498846371,-1913.172657033,-1923.841565051,-1773.305293496
CC12CCC3C4C(C13)N24,1.617,80.29,-0.228,0.0852,0.3131,913.5491,0.1735,29.26,-1950.2829117841,-1963.7335671991,-1974.995471222,-1813.57003599
C#CCCn1nccn1,0.1701,77.68,-0.2594,-0.0079,0.2515,1490.8106,0.125378,29.433,-1610.861411157,-1619.893775703,-1628.783068197,-1502.5583778291
CCCCOC1CC1,0.9898,80.16,-0.2417,0.0913,0.333,1805.219,0.198654,34.496,-2003.119169584,-2016.5648049271,-2029.013328469,-1858.642124933
CC12CC1C(C)(O2)C#C,1.56,81.8,-0.2357,0.0318,0.2675,1141.7192,0.155821,35.614,-1871.2431331621,-1882.3556900431,-1893.024598061,-1742.8510267081
CC1COC2CC2O1,0.5169,67.53,-0.2264,0.0832,0.3096,901.0459,0.154315,28.442,-1696.4241458341,-1707.837907035,-1717.913819048,-1575.675726509
OCC1C(O)C11CCO1,3.0044,72.22,-0.2195,0.0554,0.275,1244.8536,0.158289,33.587,-1777.0941928381,-1788.3234663931,-1798.9917469021,-1648.602939962
CC12CC1C1OC21C#N,4.2747,73.75,-0.2511,-0.0103,0.2407,1024.6961,0.12305,30.178,-1636.189556924,-1645.4980254301,-1654.387945433,-1526.842976129
Cc1ccoc1C2CC2,0.6314,84.58,-0.1982,0.0256,0.2238,1233.2265,0.159739,31.915,-1928.9017976271,-1940.440433119,-1951.109341137,-1800.866743794
CC(C)CC12CC1CC2,0.2443,93.11,-0.2407,0.0806,0.3213,1522.1298,0.228664,38.025,-2331.036547714,-2347.0712851911,-2361.298169239,-2163.7633561111
CC1OC2(CCC2)C1C,1.5353,85.37,-0.2342,0.0787,0.313,1256.4153,0.205221,35.964,-2156.105236275,-2170.696703052,-2183.73759509,-2001.626953182
CC1C2C3CN1C23C=O,2.9882,78.11,-0.2398,-0.0307,0.209,1116.7087,0.14743,30.199,-1761.372582352,-1772.371560104,-1782.447472117,-1638.938673853
CCCC(=O)NC=N,4.8956,72.47,-0.2385,-0.0098,0.2287,1464.6879,0.152733,32.268,-1687.0146483791,-1697.057302415,-1707.133841937,-1568.8032479411
c1c[nH]c2c1NCCN2,1.6583,78.66,-0.1658,0.056,0.2218,1059.8905,0.152846,29.551,-1768.883237573,-1780.345944476,-1790.421856489,-1645.295967532
c1coc(n1)C#CCO,1.8611,80.48,-0.2344,-0.0386,0.1958,1710.5639,0.100867,28.656,-1492.447952821,-1499.647363578,-1507.351291571,-1398.0279286091
CN1CC1C(N)=O,2.7156,58.92,-0.2241,0.0152,0.2393,743.3879,0.124759,27.277,-1389.800030601,-1398.3366630371,-1406.634842053,-1291.42607218
CC1C2C(CC12C)=NO,1.4407,84.88,-0.2249,0.0179,0.2428,1281.1379,0.169053,35.691,-1888.4594700861,-1900.3426080191,-1911.604512042,-1753.4007080161
CC1CC=C(C1)C=O,3.4374,76.76,-0.2466,-0.0528,0.1939,1130.5096,0.153809,29.325,-1786.43027174,-1797.4512123071,-1807.527751829,-1666.6927694141
C#Cc1coc(=O)o1,4.4622,58.83,-0.246,-0.0445,0.2015,907.5439,0.059703,23.135,-1167.1315994961,-1172.044994966,-1177.376938939,-1099.191827575
C1C2OC3C4OCC13C24,1.7947,70.24,-0.2272,0.0774,0.3046,830.7777,0.139245,24.92,-1692.192852647,-1703.7459208461,-1713.228836854,-1574.6604169471
CC(C)(C#C)C1CCC1,0.5069,90.86,-0.2588,0.0595,0.3182,1269.0194,0.203746,38.942,-2193.558738449,-2207.6444329721,-2220.68532501,-2039.4444105761
CC12CC3OC(CO1)C23,1.9397,73.93,-0.2427,0.0731,0.3158,942.4029,0.160229,29.431,-1848.5298173981,-1860.855976685,-1871.524884703,-1718.75342609
O=COC1CCOC1,3.2946,62.31,-0.2631,0.0038,0.267,1104.8052,0.130715,26.591,-1549.858751231,-1559.256326015,-1568.146873527,-1443.793414997
CC1C=CCN1CC#N,3.2553,80.95,-0.2253,0.0107,0.2361,1198.6298,0.159545,32.684,-1873.0503590821,-1884.3725039691,-1895.041411987,-1744.7850094461
COc1ccc([nH]1)C#C,2.1737,86.76,-0.1825,0.0092,0.1917,1409.3054,0.123865,32.299,-1675.025461425,-1683.7898796281,-1692.679799631,-1566.443814101
OC1CC1COC1CC1,1.1795,80.42,-0.2382,0.0792,0.3175,1772.6537,0.180838,35.476,-1955.082100616,-1967.683736354,-1979.538008873,-1814.6989246811
Cc1c(oc(n1)C)N,2.2307,68.5,-0.2185,0.0164,0.2349,987.0249,0.130197,29.92,-1570.3638628241,-1579.2882958221,-1588.178843334,-1463.625209433
CC12C3CC1OC23C=O,4.8624,74.97,-0.2424,-0.0249,0.2175,1047.5542,0.134605,29.946,-1702.5988343941,-1712.7531850321,-1722.23610104,-1586.8058536421
c1c(cn(n1)C=O)C=O,3.9485,72.09,-0.268,-0.0792,0.1888,1328.7804,0.089676,26.233,-1415.402397801,-1422.269228788,-1429.380160776,-1325.8110553441
N=COC(=O)CC1CC1,1.195,75.84,-0.2735,-0.0213,0.2523,1714.1452,0.146146,32.724,-1763.288994838,-1773.398792337,-1783.47470435,-1642.771498825
C#CC(=NO)CCC#N,4.104,77.51,-0.2574,-0.0484,0.209,1610.5769,0.10988,33.486,-1527.012403559,-1534.342963697,-1542.639887695,-1426.063775711
NC(CC#N)C(N)C#N,4.8245,73.71,-0.2662,0.0035,0.2697,1445.1397,0.136267,35.066,-1649.335870474,-1658.211985279,-1667.694901287,-1534.68621112
N#CC12COC1CCN2,3.7589,71.68,-0.257,0.0175,0.2745,1018.4286,0.138247,28.93,-1682.430067625,-1692.738785477,-1702.221701485,-1566.298859522
CN=COC=O,4.1826,49.06,-0.2771,-0.0239,0.2532,807.2438,0.082782,21.182,-1059.240212072,-1064.872105347,-1070.798927852,-989.239073086
c1cn2c(n1)CC(=O)C2,2.4283,71.4,-0.2268,-0.0417,0.1851,1061.5071,0.11537,25.935,-1604.86054259,-1613.9606781081,-1622.257602106,-1501.490357511
CC1CC2(COC2=N)O1,2.641,73.15,-0.2559,0.0077,0.2636,1145.192,0.147297,31.149,-1740.1772108591,-1750.945892808,-1761.021804821,-1618.03823159
N#CC12NC3C4C3C1C24,4.6819,72.4,-0.2431,0.0209,0.2639,929.2272,0.115304,25.622,-1584.050461623,-1593.494472073,-1601.790768562,-1480.28745591
OCCC(O)C1CCC1,0.1954,82.53,-0.2555,0.0699,0.3254,1774.1665,0.204656,38.04,-2101.0155936561,-2114.88103252,-2127.921297049,-1947.500536878
C(C#N)OCC(=O)CO,7.564,67.96,-0.2609,-0.0266,0.2343,1930.3295,0.120162,33.547,-1566.2455212571,-1574.029770402,-1582.919690405,-1459.599739198
CCCOCC(C)(C)O,2.1959,87.03,-0.2542,0.0793,0.3334,2018.8289,0.225244,42.615,-2243.1903077861,-2257.996382641,-2272.223266689,-2077.133228625
CC1CC(C1C)N1CC1,1.0389,89.8,-0.2209,0.0853,0.3062,1412.4568,0.217087,37.13,-2204.7942870941,-2220.0270680691,-2233.660328603,-2043.7152368301
NC1=NC(CO1)C#C,1.8531,64.73,-0.2309,0.0376,0.2685,969.4278,0.107775,27.728,-1404.260975506,-1411.969296062,-1419.673224055,-1310.588942022
Cc1cc(no1)NC=N,1.792,76.18,-0.2254,-0.0067,0.2187,1326.8905,0.125172,30.391,-1583.948805165,-1592.878258235,-1601.768178238,-1474.964924572
OC12CC1C1OC1C=C2,1.167,72.71,-0.2427,-0.0024,0.2403,981.2069,0.136649,29.594,-1720.1031979491,-1730.6616643831,-1740.1445803911,-1603.5685015591
CC1=CC2CC2C1C#N,3.9719,81.4,-0.2411,0.0026,0.2438,1095.7234,0.148622,31.04,-1865.1355880651,-1876.0580097191,-1886.133921732,-1742.9671158731
CC1(C)COC(C1)C#C,1.6942,83.96,-0.2522,0.0358,0.288,1287.8793,0.180947,36.428,-2024.038437117,-2036.7116088811,-2048.566508909,-1883.146351383
CC1(O)CC1(O)CC#C,1.5875,78.18,-0.2447,0.0482,0.2929,1301.0992,0.154775,38.504,-1830.631378191,-1841.135251342,-1851.8041593601,-1702.803402328
CC12OC1CCNC2=O,4.3448,71.99,-0.2427,0.0075,0.2502,1045.9957,0.148787,31.233,-1769.2609979911,-1780.1187862181,-1790.194698231,-1646.61499145
C1COc2c1c(no2)N,4.7108,67.44,-0.2126,0.0273,0.2399,1054.4724,0.115201,27.59,-1503.887441891,-1512.613582045,-1520.910506043,-1400.70676453
c1c2c([nH]c1N)C=CC2,1.4045,85.32,-0.1642,0.0083,0.1725,1165.4324,0.138845,30.114,-1764.239670973,-1774.542113735,-1784.025029743,-1648.050104533
OCC12C3C4C1N4C23,2.0529,63.14,-0.2182,0.0517,0.2699,821.9582,0.11861,25.363,-1438.2675707431,-1447.414141927,-1455.711693434,-1337.3534558901
CC1CC2OC2(C)CO1,2.4296,78.7,-0.2505,0.0847,0.3352,1224.415,0.182101,34.153,-1988.5000924111,-2001.642013398,-2013.496913426,-1846.336673443
C#CC1=CCC=CCC1,0.7213,91.86,-0.2228,-0.0172,0.2057,1265.7122,0.159632,33.052,-1952.70133147,-1964.1998063861,-1974.868714404,-1824.6894954701
CCOC(C)C#N,4.5961,62.32,-0.2769,0.0204,0.2972,997.2425,0.134689,28.799,-1506.197930029,-1515.103537757,-1523.994712778,-1402.560426116
COCC12CC1(O)CO2,2.5239,72.26,-0.2284,0.0506,0.279,1230.9852,0.156957,34.069,-1768.1107739941,-1779.14489225,-1789.813800268,-1639.95712096
C1CC23NC2CN=C3O1,2.6177,72.55,-0.2402,0.0144,0.2547,956.4945,0.139983,26.712,-1683.798664754,-1694.7386566601,-1704.221572668,-1566.6797574851
CC1(C)C2CC=CC1O2,1.6725,81.9,-0.2319,0.0055,0.2374,1015.2225,0.183103,33.232,-2033.7384712391,-2047.3252961071,-2059.180196135,-1891.0272369141
OC12CCC1C2(O)C#C,2.0593,75.61,-0.2347,0.0221,0.2568,1055.8641,0.133299,34.254,-1690.473477987,-1700.0680905971,-1709.551006605,-1574.8624748451
OCC1CC(=O)C11CC1,1.3475,77.03,-0.2421,-0.0235,0.2186,1269.563,0.157759,33.714,-1856.0586703801,-1867.212015346,-1877.880923364,-1728.1899064321
OC1C=C2CCC2C1=O,2.9004,75.31,-0.249,-0.0253,0.2237,1086.3704,0.136156,29.869,-1732.3647238091,-1742.6282610131,-1752.111177021,-1616.4782442161
CC1C2C3CC3(C#N)N12,4.2986,77.3,-0.2502,0.0065,0.2568,1006.1859,0.136459,30.041,-1709.1443807731,-1719.3771700361,-1728.860086044,-1593.0326254491
CCOC1OC(=O)C=C1,4.0459,71.93,-0.2713,-0.0518,0.2195,1410.4939,0.135249,30.642,-1714.0370684461,-1723.790440833,-1733.272729332,-1599.0899698261
OCC1CN1CCC=O,3.9628,77.8,-0.2295,-0.0171,0.2124,1675.652,0.168446,35.386,-1852.2415331331,-1863.646509208,-1874.908413231,-1718.659927249
CC1(N)C(O)C1(C)C#N,3.6213,77.28,-0.2375,0.0305,0.2681,1145.4758,0.15695,38.074,-1811.459095714,-1821.854409808,-1832.523317826,-1683.184333443
C1CC1OC(C=O)C=O,4.0423,70.76,-0.2516,-0.0525,0.1991,1408.5359,0.131258,32.807,-1671.1311405711,-1680.206175729,-1689.689091737,-1557.713908893
CC(C)CC1CCC1O,1.3716,88.79,-0.2529,0.0762,0.3291,1609.5948,0.228086,39.657,-2286.7946531781,-2302.4522577461,-2316.679141794,-2119.7404622161
OCC#CC1CCOC1,2.022,81.49,-0.2411,0.0308,0.2719,1852.6049,0.159239,33.301,-1838.6678859541,-1849.4773559881,-1860.146264006,-1712.6847865511
CCCOC(=O)CC=O,3.2585,74.83,-0.2571,-0.0303,0.2268,2023.7131,0.155711,35.238,-1841.9560331141,-1852.2239628811,-1862.8922433901,-1716.015604323
c1c[nH]c(=O)cnc1=O,4.6406,70.05,-0.2568,-0.0872,0.1696,1043.1689,0.090909,26.502,-1420.2706126231,-1427.343894071,-1434.454826059,-1330.354220504
CC1C2C3CC1(C)C23C,0.4576,89.7,-0.2306,0.0858,0.3164,1128.9105,0.205035,36.283,-2196.2796174731,-2210.9338351501,-2223.974727188,-2041.301837216
CC#CC(C)(O)CCO,0.5308,84.35,-0.2489,0.0435,0.2924,1766.509,0.178118,40.952,-1968.8383529141,-1980.0927268291,-1991.9476268571,-1830.2555003001
COC1(C)CC2(C)NC12,2.2226,83.12,-0.2208,0.0801,0.3009,1266.1424,0.192087,37.139,-2021.3395209081,-2034.782018706,-2047.229914739,-1873.0384364111
CC12CC3(COC3)C1O2,2.4984,75.32,-0.2435,0.0709,0.3144,1205.9758,0.158066,31.51,-1825.1212216621,-1836.7784563551,-1847.447364373,-1696.4392060501
OC12CC3C1C1(CO1)C23,2.0132,72.72,-0.253,0.0755,0.3285,1000.0189,0.13546,29.2,-1671.6199700821,-1682.228637236,-1691.711553244,-1555.1398669751
N=C1CC(O1)C(=O)C#N,1.9934,66.02,-0.2908,-0.1053,0.1855,1241.9549,0.087998,28.185,-1392.040237731,-1398.482245125,-1405.5931771131,-1303.414004116
CC(O)COC1CC1O,1.7105,75.8,-0.2317,0.0679,0.2996,1386.989,0.180663,36.778,-1915.0476539251,-1927.62607183,-1939.480344349,-1773.569474785
CC1(CCC1)CNC=O,3.5965,83.37,-0.2493,0.0315,0.2808,1428.5147,0.193914,36.196,-2065.451521081,-2078.83691556,-2091.2848115931,-1918.11303539
COC1C2CC1C(=O)N2,4.1151,72.66,-0.2425,0.021,0.2635,1173.9701,0.148547,30.471,-1746.3820198511,-1757.3853901661,-1767.461302179,-1623.699617788
CCCC(C)CC1CC1,0.1504,97.23,-0.2683,0.0892,0.3575,2142.3135,0.250856,41.5,-2467.0641836801,-2483.9642560681,-2499.377132126,-2288.0339834531
CCN1CC1C1CC1O,2.2121,84.4,-0.2142,0.0763,0.2905,1591.8797,0.192881,36.706,-2017.819195418,-2031.1794895371,-2043.62738557,-1870.408546192
COCC1C(O)C1O,2.3748,65.16,-0.2341,0.0505,0.2846,1174.8336,0.151811,32.318,-1630.7352486961,-1641.0320438771,-1651.10795589,-1511.5850947941
CCC(O)C#C,1.3296,55.33,-0.2649,0.0332,0.2982,693.4546,0.117373,26.198,-1315.792874159,-1323.602851173,-1331.308661693,-1226.613805115
CC(C=O)C12CC1CC2,2.3924,82.76,-0.2473,-0.025,0.2223,1240.4328,0.181208,34.455,-2027.6259060701,-2040.460975156,-2052.315875184,-1886.876264879
CC1=C(CO)CCC1O,0.7188,82.03,-0.2364,0.0119,0.2483,1357.3184,0.181879,36.533,-1995.9191313181,-2008.359497243,-2020.214397271,-1855.0421058
N=CN1CC(C#N)C1=O,6.2507,72.11,-0.2725,-0.0444,0.2281,1235.5221,0.101216,28.706,-1468.706777315,-1475.942583594,-1483.646511587,-1373.145314232
NC1CC2COC12C#N,3.6309,73.38,-0.2462,-0.0047,0.2416,1040.4222,0.137303,30.476,-1671.182596309,-1681.262900885,-1690.745816893,-1555.137356939
CC(=O)OCCOC=O,2.7835,66.15,-0.2814,-0.0014,0.28,1412.6518,0.133022,32.964,-1670.6900017441,-1679.5730191481,-1689.055935156,-1557.3054005341
Cc1ccc(cn1)N,2.7228,76.66,-0.2052,-0.0122,0.193,991.7154,0.132453,28.187,-1632.745787532,-1642.262589026,-1651.152509029,-1525.707812348
CCC(C#CC)C1CO1,1.6063,87.63,-0.2429,0.0572,0.3001,1569.7181,0.179846,37.247,-2011.4713143741,-2023.3707675411,-2035.225667569,-1872.466148203
CC1CC=CCC1=NO,0.482,83.71,-0.2392,0.0148,0.254,1240.8626,0.171137,34.114,-1916.5047298231,-1928.7298601611,-1939.991764184,-1781.2225745491
CC1OC(=O)OC1CO,4.2854,64.22,-0.2802,0.0337,0.3139,1172.9007,0.135933,31.131,-1667.5003734971,-1677.2606484831,-1686.7435644911,-1551.925765877
[NH2+]=CNC1=COC(=O)[N-]1,13.7969,86.09,-0.1544,-0.056,0.0984,1368.7846,0.100762,30.563,-1409.574721718,-1416.640473058,-1424.344401051,-1314.027691342
CC1=NOC(=N)C(=N)O1,3.8906,70.16,-0.2642,-0.058,0.2062,1094.689,0.099743,29.01,-1388.425158382,-1395.820351947,-1403.52427994,-1292.445146796
NC1C2NCC12C#N,3.6062,67.51,-0.239,0.0142,0.2531,883.5719,0.12108,27.289,-1451.176058382,-1460.013267629,-1468.310819136,-1350.012194947
NC1(CC#N)CC1C#N,2.955,74.8,-0.2733,-0.0015,0.2718,1347.9394,0.124233,32.627,-1635.083258557,-1643.656914024,-1652.546834027,-1526.582559894
CN1CCC2OC2C1=O,4.4722,72.52,-0.2391,0.0034,0.2424,1079.3938,0.149025,30.33,-1760.7682911851,-1771.6373745741,-1781.713286587,-1638.33187265
C#Cc1cnc(nc1)O,1.9381,78.34,-0.2419,-0.049,0.1929,1202.964,0.090751,27.282,-1461.7376623611,-1468.7877259761,-1475.898657964,-1371.8777460521
O=C1CC2OC3C2OC13,2.8997,63.01,-0.2415,-0.0318,0.2097,839.9412,0.114042,25.064,-1542.5357212011,-1552.002321975,-1560.2992459731,-1438.673569066
CC(O)C1=CNN=C1,1.429,65.83,-0.2374,0.0204,0.2579,993.631,0.132124,28.274,-1550.9543819451,-1560.379567125,-1569.270114637,-1443.925191887
C1OC1C1C2CC1C2,1.6084,71.92,-0.2621,0.0959,0.358,920.3955,0.155353,26.159,-1711.451731366,-1723.254548147,-1733.331087669,-1590.976905965
CC12CC3C(O)C3C1O2,3.2958,73.75,-0.2306,0.0706,0.3011,1034.8028,0.159881,31.317,-1849.0512773771,-1861.110745339,-1871.779653357,-1719.434273355
CC1OC(=O)N(C)C1C,4.9279,75.57,-0.2418,0.0594,0.3012,1178.9104,0.170758,34.454,-1916.2568637681,-1928.1174113771,-1939.3793154,-1781.181786464
COC1C2OC2C11CN1,2.4597,72.55,-0.2405,0.0698,0.3102,1117.6449,0.146397,31.171,-1691.1467951441,-1701.868413918,-1711.943698422,-1568.9500850471
O=CC12CCC=CC1O2,2.4837,74.67,-0.2473,-0.0389,0.2084,1085.68,0.136157,29.464,-1741.7497484131,-1752.043406049,-1761.526322057,-1625.813695609
C#Cc1cc(c([nH]1)O)O,1.4785,78.82,-0.1776,0.0061,0.1837,1259.4225,0.099547,32.755,-1497.5621511711,-1504.506165765,-1512.210093758,-1401.877696324
CCCn1cccc1N,1.6058,86.04,-0.1823,0.0545,0.2369,1418.0863,0.183555,35.637,-2013.3394086671,-2025.8632332891,-2037.718133317,-1872.7748826311
CN1C2CC2CC1C#N,4.6697,78.71,-0.2207,0.0301,0.2508,1076.796,0.160657,31.637,-1859.960521342,-1871.6710943001,-1882.340002318,-1730.9528285591
CC12CC(C1)C1(O)CC21,1.1437,81.8,-0.2415,0.0845,0.326,1050.93,0.183444,33.241,-2015.3223371071,-2029.0365463021,-2040.89144633,-1872.4868560001
N=C1C=COC(=O)N=C1,2.7266,70.9,-0.2603,-0.0944,0.1659,1012.4689,0.090301,26.229,-1403.04109801,-1410.131322201,-1417.242254189,-1313.153571305
CC(O)C12CC1(C)CO2,1.829,78.81,-0.2365,0.0722,0.3087,1190.3813,0.180346,36.414,-1965.6342919601,-1978.2283975901,-1990.083297618,-1824.296047327
CC(=O)C#CC(=O)OC,3.1568,76.16,-0.2735,-0.0667,0.2068,1883.4351,0.10878,33.021,-1568.3922295461,-1575.3337341041,-1583.630658102,-1468.775803305
CC1(C=CNC1=O)C#C,3.3093,76.31,-0.224,-0.0108,0.2132,1021.1595,0.122983,32.725,-1681.267293448,-1690.0473993761,-1698.937319379,-1572.498020933
NC1=C(C=O)C2CC1O2,5.9036,75.78,-0.2137,-0.036,0.1777,1076.1832,0.124869,29.553,-1607.43332949,-1616.817726585,-1625.707646588,-1497.875905671
c1c(oc(=O)nc1F)N,7.3517,62.05,-0.2423,-0.0437,0.1987,1064.6291,0.076742,27.907,-1305.612795652,-1311.4724746941,-1317.9904106771,-1222.476638278
C1CC1C12CC3CN1C23,1.5505,82.57,-0.2303,0.0909,0.3212,1107.7912,0.172834,29.849,-1927.16171517,-1940.3362666251,-1951.597543139,-1791.1855349421
Cc1c(=O)ncn(n1)C,5.7785,76.47,-0.2343,-0.0467,0.1876,1140.6337,0.124757,30.12,-1601.293153925,-1610.247707355,-1619.136999849,-1492.110352979
c1c(nn[nH]1)NC=O,0.7562,58.3,-0.2358,-0.0095,0.2264,902.5544,0.086425,23.147,-1206.595640506,-1213.224645582,-1219.743209074,-1124.802979901
COC1(C)CC2(CN2)C1,2.5106,83.06,-0.2395,0.0799,0.3195,1345.6976,0.192638,36.491,-2023.3506872531,-2036.9180593421,-2049.365955375,-1875.141846579
CCC(C)(CC#C)C#N,3.8784,84.58,-0.2733,0.0318,0.3051,1330.9763,0.167777,38.517,-1972.3919363811,-1983.5308486401,-1994.792752663,-1838.5649744781
CC(CO)C1CC(=O)C1,3.1253,79.68,-0.2404,-0.017,0.2234,1601.9076,0.180003,36.638,-1991.618184632,-2004.003329765,-2015.858229793,-1850.960159755
CCC1(O)CC2(CN2)C1,2.2262,82.6,-0.2379,0.0658,0.3038,1342.8125,0.192886,36.965,-2029.658407721,-2043.201306959,-2055.649202992,-1881.572558811
Cc1c2c(cc[nH]2)[nH]n1,2.4645,78.02,-0.198,0.017,0.215,1049.5313,0.127651,29.109,-1652.105067691,-1661.5748060101,-1670.464726013,-1542.17239349
c1coc2c1OCCO2,1.5381,66.64,-0.1861,0.0297,0.2157,977.9017,0.115229,26.029,-1566.8203195011,-1576.038426711,-1584.335350709,-1463.1947382591
CC1OC1CCNC=O,2.8625,77.33,-0.2514,0.0291,0.2804,1806.3738,0.169386,35.341,-1881.5876190271,-1892.957454598,-1904.219358621,-1748.4258166641
CC1C2C(O)C1(O)C2=O,4.142,69.14,-0.2346,0.0012,0.2358,1041.5414,0.133723,33.54,-1655.7019492791,-1665.223143336,-1674.7054318351,-1540.012507512
OC12CCC=C1C1NC21,2.9688,78.36,-0.2186,0.0118,0.2304,980.1698,0.149472,29.552,-1763.1139198271,-1774.6701255711,-1784.746037584,-1639.7073723781
CCC1CC23CC(O2)C13,1.7168,84.19,-0.2264,0.0705,0.2969,1215.7425,0.182002,32.579,-1960.1969264751,-1973.7686911271,-1985.623591155,-1817.932478558
C1CC1(CCO)C(=O)N,2.703,75.62,-0.2452,0.0292,0.2743,1360.4818,0.170207,36.734,-1886.726917737,-1898.275593373,-1909.537497396,-1752.241071384
C1CC(=NO)C1,0.8763,53.48,-0.2405,0.0074,0.2479,599.0421,0.107557,21.872,-1192.671843305,-1200.345023357,-1207.457837872,-1109.641734952
C#CC1CC11C2CN1C2,1.4324,83.69,-0.2385,0.0459,0.2844,1127.3765,0.147388,30.917,-1766.6536980961,-1777.8007679721,-1787.876679985,-1644.1896691651
CCOC(=N)C(=O)C#N,3.1708,70.1,-0.2921,-0.1187,0.1733,1487.8537,0.110352,32.141,-1524.920916062,-1532.2972843571,-1540.5942083551,-1423.804743311
CCOC1CCC1(C)O,1.0042,83.1,-0.2427,0.0797,0.3224,1493.2572,0.20294,39.034,-2106.8068742171,-2120.6032870911,-2133.644179129,-1953.0357937671
CCC(C#N)(C#N)O,4.5927,62.31,-0.3295,-0.0348,0.2946,935.2672,0.104785,30.674,-1421.098296994,-1428.014701192,-1435.719256694,-1327.895012733
C1OC1C1C2CC1CC2,1.8107,82.33,-0.2595,0.0914,0.3509,1244.2974,0.185236,30.303,-2016.33074407,-2030.2670914511,-2042.121991479,-1874.001662726
Cc1cc(=O)cncn1,2.3478,79.55,-0.2466,-0.0888,0.1577,1097.757,0.112809,28.722,-1581.9759168691,-1590.3914400681,-1598.6883640661,-1479.2915991271
Cc1c(non1)C=O,4.2712,57.83,-0.2818,-0.0939,0.1879,893.5461,0.082582,24.323,-1218.702171643,-1224.901960563,-1231.419896546,-1137.837596849
Cc1c(c(no1)OC)N,2.387,73.03,-0.2126,0.0105,0.2231,1257.2676,0.135015,33.227,-1632.6234232771,-1641.736108975,-1651.218397474,-1517.7371930301
COC12CC3C(C1)C23C,0.561,82.71,-0.2257,0.0887,0.3143,1113.434,0.181938,33.714,-2005.3154510841,-2018.4824724311,-2030.337372459,-1863.5272824981
CNC(=O)c1ccco1,3.3588,76.11,-0.2343,-0.0264,0.2079,1295.0187,0.125198,30.01,-1665.3944532931,-1674.322023836,-1683.211943839,-1556.88747954
CC1COCC2(C)CN12,1.1757,82.11,-0.2165,0.0795,0.296,1168.2046,0.194691,34.72,-2038.5979009351,-2052.609549396,-2065.057445429,-1889.6385594971
CC1CCC2OC=NC12,1.6186,77.76,-0.2454,0.0235,0.2689,1046.4831,0.174094,30.117,-1952.606577611,-1965.591621348,-1976.853525371,-1816.5218383261
Cn1cnc(=O)nc1N,9.4219,71.15,-0.2349,-0.0243,0.2106,1095.9306,0.114718,29.428,-1505.4568419,-1513.776983731,-1522.07328022,-1402.308795007
CC12COCC1(O2)C=O,2.736,69.52,-0.2573,-0.0466,0.2107,1068.4955,0.134118,30.97,-1683.7108134941,-1693.534466889,-1703.017382897,-1568.0358044341
CC1=C2CCC2CC1,0.2237,83.2,-0.2112,0.0302,0.2413,971.0964,0.178428,29.656,-1937.765989761,-1950.7874290201,-1962.049960552,-1804.319925821
CC1C2C1C(=O)OC2=N,2.9036,70.92,-0.2751,-0.0257,0.2493,1000.1767,0.125191,29.003,-1655.2294350021,-1664.67470047,-1673.564620473,-1545.6487933501
CN1C(CO)C1C#N,3.6471,65.94,-0.251,0.0085,0.2595,963.8029,0.129578,30.288,-1519.548184004,-1528.375980616,-1537.266528128,-1413.028531254
N#CC1C=CCC11CN1,2.8363,77.31,-0.2588,-0.0036,0.2552,1069.223,0.13754,29.65,-1737.682862584,-1747.8899239781,-1757.372212477,-1622.2456794351
CC1(CO1)C,1.8235,45.7,-0.2596,0.091,0.3505,405.521,0.112851,20.719,-1180.919854753,-1188.842155878,-1195.955597902,-1099.317329375
N=COC1CC(=O)C1,3.0857,65.01,-0.2516,-0.032,0.2195,1226.7456,0.116902,27.777,-1474.814322412,-1483.168349729,-1491.465901236,-1375.385521362
c1c(c(on1)C#N)N,5.2248,61.82,-0.2429,-0.0601,0.1828,843.1489,0.073552,24.145,-1176.197222019,-1181.808407497,-1187.733974984,-1101.317200558
C1C=C(CC(=O)O1)CO,4.7183,71.64,-0.2525,0.0118,0.2643,1336.7088,0.135294,31.355,-1707.8303769271,-1717.3264706241,-1726.8093866321,-1593.902352923
CC1C2C1C(=O)CC2O,3.2324,75.44,-0.2336,-0.012,0.2215,1110.8987,0.15906,32.89,-1872.3594716731,-1883.8460239181,-1894.5149319361,-1743.7615422671
CC(=O)CC1C2CC1C2,2.472,83.59,-0.2418,-0.0081,0.2337,1426.7078,0.181885,33.164,-2019.7814160611,-2032.869371274,-2044.724271302,-1879.181122012
OC1C2C3C4OC4C2C13,3.0485,70.21,-0.2504,0.0751,0.3255,983.4685,0.137605,27.108,-1686.0551871181,-1697.113778225,-1706.596694233,-1569.0592716131
c1c(c(co1)N)CC=O,1.7103,72.13,-0.1958,-0.0321,0.1638,1181.8075,0.124012,31.265,-1642.4502142171,-1651.284913428,-1660.174833431,-1533.941985446
CNc1cc(=O)ocn1,5.2886,75.07,-0.2212,-0.04,0.1812,1234.7705,0.113553,29.283,-1556.3032686611,-1564.447707972,-1572.74463197,-1454.469853123
C#CC1=CN(CC1)C=O,3.6057,89.47,-0.2078,-0.0326,0.1752,1364.955,0.124099,30.8,-1682.268797812,-1691.0664739921,-1699.956393995,-1575.133558733
c1c(c(=O)nco1)N,4.4578,59.82,-0.2245,-0.0423,0.1822,786.0709,0.085867,24.188,-1266.550987911,-1273.217016018,-1279.734952001,-1184.753307234
CC1N2CCC12C1CN1,2.1021,82.89,-0.2243,0.0634,0.2877,1221.5851,0.183716,33.203,-1943.369645131,-1956.6289103011,-1968.483810329,-1801.418324205
O=C1C2COC22COC12,2.6593,65.51,-0.2437,-0.0472,0.1965,939.3124,0.112616,26.482,-1520.7028005641,-1529.688101935,-1537.9850259331,-1417.466902411
CC1C(N1C)C(=O)C#N,5.2144,76.46,-0.2568,-0.0813,0.1755,1287.4842,0.133549,33.655,-1683.5526812261,-1692.6308539291,-1702.113769937,-1568.9394173941
c1(=O)[nH]nnn1C(=O)N,3.7107,57.81,-0.2694,-0.0509,0.2185,1005.4489,0.078145,27.613,-1199.089377848,-1204.819162527,-1211.33709851,-1115.642603519
CC12NC1C=CC2C#C,2.0357,82.38,-0.2295,0.0079,0.2374,1070.1807,0.147064,32.607,-1819.193144139,-1829.969983705,-1840.045268209,-1697.012121767
CC1(CC#N)OCC1=O,3.0145,69.79,-0.2741,-0.0516,0.2225,1184.0744,0.121674,31.942,-1633.6506555101,-1642.194818054,-1651.084738057,-1525.469986437
COC(=O)CC(=O)OC,2.5101,66.15,-0.2734,0.0073,0.2807,1523.3217,0.132854,33.747,-1674.5303568241,-1683.1460553941,-1692.6289714021,-1561.614504837
CC1(CCO)CC(=O)O1,2.9872,71.7,-0.2717,0.0107,0.2824,1423.3905,0.157373,34.738,-1830.5234466431,-1841.4446132791,-1852.1135212971,-1702.574989052
CC1C2COC2(C)C1=O,3.4594,75.88,-0.2293,-0.0306,0.1987,1094.639,0.157446,33.154,-1855.8748102431,-1867.129184158,-1877.798092176,-1727.502784077
CC1C(O)C1(O)CC#N,5.5025,72.45,-0.2546,0.0322,0.2868,1274.4413,0.14513,35.804,-1746.8175110971,-1756.595356335,-1766.671268348,-1625.56833959
C1C2CCC3CCC12C3,0.1821,87.8,-0.244,0.0812,0.3253,1015.4873,0.210753,31.237,-2218.4752383121,-2234.4277721101,-2247.468664148,-2062.1759241011
Cc1cnc(=O)n(n1)C,4.4163,76.56,-0.2437,-0.0776,0.1661,1138.5702,0.124471,30.095,-1603.232784244,-1612.198632836,-1621.08792533,-1494.019235357
O1C2C1C1OC3C2OC13,1.6671,61.72,-0.2507,0.0408,0.2914,775.6983,0.114647,23.726,-1506.3077441041,-1516.160262913,-1524.457186911,-1401.891501522
CC1N2CC3NC3C12C,2.1091,82.11,-0.2091,0.0723,0.2814,1041.2086,0.183584,33.438,-1960.856438434,-1974.267560782,-1986.121833301,-1818.115711186
CCOCc1cnon1,4.3164,71.1,-0.2748,-0.043,0.2318,1634.1264,0.134819,30.317,-1608.485034574,-1618.0532918061,-1627.536207814,-1493.994762506
CC1=C(O)OC(=N)O1,3.7274,58.24,-0.2077,0.0364,0.2441,894.7195,0.094399,27.04,-1312.5122571071,-1319.3853631841,-1326.4969226811,-1224.829797028
N=C1OCC23CC12OC3,4.0011,69.34,-0.2487,0.0088,0.2574,912.5779,0.125922,27.203,-1591.6759509911,-1601.5893381731,-1610.479258176,-1481.477212974
CC(O)C1=NC(C)=NO1,1.3549,70.64,-0.282,-0.0207,0.2613,1321.7287,0.134745,32.364,-1647.734467506,-1657.121374637,-1666.604290645,-1532.730893076
CC#CCOC(=N)C=O,2.9847,77.92,-0.2601,-0.077,0.1831,2009.331,0.120983,33.411,-1613.8753368841,-1621.719826893,-1630.6091193871,-1507.904127
CCC12CC3C(O1)C23O,2.4361,74.8,-0.2297,0.0648,0.2945,1103.0555,0.158039,32.738,-1819.4654830451,-1831.0599668381,-1841.728874856,-1690.6403953811
CC1(CCC1C=O)C#N,4.8772,76.71,-0.2635,-0.0381,0.2254,1143.3292,0.146167,33.095,-1811.3254362971,-1821.6040337171,-1831.679318221,-1689.8403214061
CCC1OC2(CC12)C#C,1.7994,84.48,-0.2292,0.0194,0.2487,1368.5624,0.157116,34.23,-1868.7544324681,-1880.002531293,-1890.670811802,-1740.61583965
O=CNC1CN2CC12,3.5511,66.26,-0.246,0.0227,0.2688,1043.3695,0.131714,26.716,-1521.925815605,-1531.553686192,-1540.443606195,-1415.044090162
CC1(C)OC(=N)C11CN1,4.0981,77.48,-0.2533,0.0183,0.2716,1084.7317,0.157992,34.219,-1802.314407057,-1813.565643427,-1824.234551445,-1673.301066693
CC12CCC1C2C1CO1,1.6825,82.76,-0.2378,0.0869,0.3247,1186.079,0.182416,33.245,-2005.7390196591,-2018.9643993431,-2030.819299371,-1864.1252985751
CC12C3CCC1C(=O)N23,4.5221,75.04,-0.2342,0.0013,0.2355,973.5422,0.148841,29.668,-1804.2414871961,-1815.4858209671,-1825.56173298,-1681.3507521451
CC1C2NC2CCC1=O,4.0437,78.31,-0.2338,-0.0068,0.227,1094.7954,0.172619,32.113,-1934.959142004,-1947.5124595491,-1958.773736063,-1799.4422983641
CC1C2C3C4CCC13N24,1.6237,82.71,-0.2258,0.0825,0.3084,1009.7183,0.173089,29.26,-1920.8144616351,-1934.1967185691,-1945.458622592,-1784.2490504561
CNC(C#N)C(C)=O,2.7425,66.06,-0.2483,-0.0435,0.2048,1043.9454,0.128301,31.572,-1550.54336355,-1558.940688988,-1567.830608991,-1444.769819001
C1COCCC=CC=C1,1.0143,87.18,-0.2237,-0.0003,0.2234,1159.1323,0.184316,32.816,-2034.5190924351,-2047.9415099451,-2059.796409973,-1892.4215619121
OCCC12CC3OC1C23,0.9813,74.57,-0.2264,0.0772,0.3036,1346.2978,0.15887,31.411,-1812.1888886811,-1823.891931531,-1834.560839549,-1683.652455157
CN=c1[nH]c(n[nH]1)O,1.9062,61.89,-0.1928,0.0463,0.2391,1007.701,0.108107,27.909,-1321.103482826,-1328.711401942,-1336.415957444,-1226.530346418
CCC12OC3C1C2C3=O,3.7481,72.11,-0.2278,-0.0027,0.2251,1112.3344,0.134656,30.07,-1707.4444588921,-1717.610732201,-1727.093648209,-1591.7882751021
CC1CC(=O)[C-]([NH2+]1)C=O,10.9883,79.79,-0.1973,-0.0044,0.193,1326.965,0.147856,32.13,-1747.3490112201,-1757.842216718,-1767.918128731,-1625.395147106
C1CC1NC(=N)C(=O)N,1.6615,75.02,-0.232,-0.0181,0.2138,1438.522,0.148343,33.964,-1722.937028593,-1733.149110059,-1743.225022072,-1601.269308583
c1cc(ccc1C#N)O,5.2455,80.63,-0.2423,-0.039,0.2033,1255.8543,0.103381,27.685,-1606.8284108141,-1614.7551045021,-1622.458404986,-1510.561000106
CC1CCOC(O1)C#N,3.5023,71.63,-0.2854,0.018,0.3034,1124.8192,0.148345,31.435,-1761.1052635181,-1771.864532832,-1781.9398173361,-1638.604839065
OCC12C3C1C1CC3N21,2.3088,74.53,-0.2281,0.0697,0.2979,1023.5657,0.149351,28.346,-1740.8925711191,-1752.446894336,-1762.522806349,-1617.9328100781
Cc1c2c(co1)OCC2,2.2212,75.73,-0.1979,0.0236,0.2215,1112.6558,0.137462,29.031,-1753.5946082971,-1763.8481053571,-1773.3303938561,-1637.870026026
CC1CC1(CC#C)C#N,4.3694,82.63,-0.272,0.0288,0.3008,1283.0985,0.145405,35.222,-1834.739679614,-1844.6668719941,-1854.742784007,-1713.9787101091
C#CC1=CNC(=O)CC1,2.0251,84.79,-0.2112,-0.0305,0.1808,1292.4637,0.125073,30.985,-1692.927038177,-1702.048509001,-1710.938429004,-1583.9657479081
OC1CC2CC1CCC2,1.3287,83.3,-0.2572,0.0712,0.3284,1039.4745,0.210331,32.648,-2183.884432196,-2199.466735684,-2212.507627722,-2027.7212874381
c1nc(c(o1)CC=O)O,2.4478,65.67,-0.2258,-0.0283,0.1975,1251.5752,0.100147,28.524,-1473.6433906181,-1480.9770883011,-1488.6803887851,-1378.3825043461
COC1C=CCC1=NO,1.2881,78.16,-0.2441,-0.0041,0.24,1288.4081,0.146217,32.87,-1720.4935085471,-1730.8204241601,-1740.896336173,-1598.9713706251
CNC(=N)c1nnon1,2.4048,66.78,-0.2439,-0.0884,0.1555,1255.2409,0.1005,28.986,-1321.96066012,-1329.074102144,-1336.778030137,-1226.0270842
CC1C(C)C(=O)C1CO,3.5183,78.62,-0.2437,-0.0248,0.2189,1287.5895,0.180979,36.481,-1994.302668134,-2006.737386478,-2018.5922865061,-1853.3007683251
C#CC1=NCC(=O)CO1,1.6054,72.47,-0.245,-0.0404,0.2046,1222.3358,0.09937,29.253,-1489.6329474471,-1496.956604986,-1504.660532979,-1394.481247741
CC1(O)COC1(C)CO,3.6576,74.05,-0.2441,0.0581,0.3022,1161.5454,0.179684,38.25,-1925.3551167591,-1937.693198717,-1949.547471236,-1783.673624703
CC12C3OC3C1C2C=O,4.4011,72.61,-0.2281,-0.0019,0.2262,1010.9195,0.133643,30.56,-1690.3762140921,-1700.459656213,-1709.942572221,-1574.654769366
CC1(C)CC2C3OC1C23,1.6351,79.92,-0.224,0.0836,0.3077,1003.4388,0.18339,32.357,-2022.5349255531,-2036.3112581391,-2048.166158167,-1879.7082295721
c1cc(c(cc1O)O)O,1.4035,72.14,-0.1933,0.0077,0.2011,1157.3534,0.112851,31.326,-1603.8747259511,-1612.1383919721,-1620.4353159701,-1501.065533918
COC1C2C3CC1CN23,2.1057,77.15,-0.2351,0.0835,0.3186,1055.3798,0.173854,29.426,-1915.6494350561,-1928.797003624,-1940.058907647,-1779.409073539
CC12CC3(O)C4C1C2C34,1.3882,77.45,-0.2139,0.0727,0.2866,1008.4655,0.159652,31.19,-1884.4678853371,-1896.698035747,-1907.366316256,-1754.731654605
COC1C(O)C2OC12C,2.4224,71.78,-0.2351,0.0771,0.3122,1147.5116,0.156867,34.245,-1780.3628872191,-1791.443441141,-1802.11172165,-1651.7800180291
N#CC1CC1NC1CC1,3.9142,80.76,-0.2196,0.0252,0.2448,1380.9893,0.159476,33.231,-1846.186071283,-1857.466800576,-1868.135708594,-1718.343662713
COCC(CC=O)C#N,4.3553,74.38,-0.2651,-0.0384,0.2267,1675.5589,0.144404,34.576,-1754.4392354111,-1763.8832458611,-1773.959157874,-1634.6552974191
OCC(OC1CC1)C#C,2.1195,78.31,-0.2518,0.0311,0.2829,1355.2485,0.156439,35.657,-1814.753517964,-1825.565498034,-1836.233778543,-1687.275064614
NC(=O)CC(O)C1CC1,3.8737,76.05,-0.2334,0.0374,0.2708,1542.831,0.170128,36.276,-1889.252641462,-1900.851517818,-1912.113421841,-1755.126357766
CC1CCC(C#N)N1C,4.3602,83.69,-0.2346,0.0272,0.2618,1284.2407,0.183261,34.721,-2004.843564316,-2017.6121174481,-2029.466389967,-1863.5530103671
CC1C2OC1C2CCO,1.6775,79.56,-0.2357,0.0747,0.3105,1585.794,0.181326,34.712,-1937.9272595741,-1950.757308588,-1962.611581107,-1796.777267641
O=C1CC2CCCN12,3.6527,67.83,-0.2392,0.0142,0.2535,830.0003,0.14509,25.692,-1671.6707983111,-1682.6057701451,-1692.089313662,-1557.3524637091
CCOC1=NCC(O)C1,0.9436,77.9,-0.2437,0.0377,0.2814,1551.9389,0.170671,34.193,-1888.9338668901,-1900.8207698771,-1912.082046391,-1754.338206462
OC1C=CC2(NC12)C#C,1.9475,77.05,-0.2356,-0.0112,0.2244,1120.8598,0.124345,30.867,-1637.6604380201,-1646.977691652,-1655.867611655,-1528.2818542661
CC1CC=CC(O)C1=O,3.0801,76.71,-0.2498,-0.0238,0.2259,1161.3336,0.159123,33.094,-1884.8230554311,-1896.2531318661,-1906.922039884,-1756.1830829221
CC1C(C)N1C1(C)CC1,1.0863,89.8,-0.1996,0.0794,0.279,1237.8343,0.21548,39.315,-2200.086087067,-2215.02519383,-2228.659081873,-2038.973151317
ON=C1CC2CC1(O)C2,1.2738,75.52,-0.2411,0.0133,0.2544,1082.479,0.148248,31.65,-1720.103825458,-1731.156768984,-1741.232680997,-1597.0675083191
N#CC1CC1C1COC1,3.8973,76.4,-0.2529,0.0236,0.2765,1319.5279,0.148128,30.641,-1786.4541170821,-1797.0684318171,-1807.14434383,-1665.440888959
OC1COC(=N)CC1O,1.8695,68.98,-0.2566,0.017,0.2737,1123.6824,0.148631,32.46,-1706.549003549,-1717.209126441,-1727.285038454,-1583.904252026
CC1(C#C)C(O)C1O,2.26,67.9,-0.2283,0.0367,0.265,950.4023,0.127134,32.982,-1548.6897019641,-1557.286575264,-1566.177122776,-1442.4480357011
CC1NC=NC1C#N,5.5928,65.37,-0.2453,0.0047,0.25,868.313,0.120667,26.869,-1493.749406487,-1502.489979348,-1510.787530855,-1392.90682766
OC1=CNC(=C1)C1CO1,1.6626,73.74,-0.1869,0.0284,0.2152,1317.9361,0.124853,30.432,-1627.763993581,-1636.8904844771,-1645.78040448,-1518.660258769
CC12CC(O)C1C2C#C,1.9845,82.02,-0.2487,0.0374,0.2861,1125.2186,0.157823,34.761,-1877.2509043281,-1888.576814269,-1899.245094778,-1748.6335221431
CC1C(C#C)N1CC#C,1.5744,84.43,-0.2294,0.0296,0.259,1267.313,0.143861,36.138,-1786.354343151,-1796.1874091811,-1806.263321194,-1665.6498494561
CN1CC2(CO2)C11CC1,2.2865,79.99,-0.2043,0.0791,0.2834,1124.3638,0.169377,33.46,-1882.378907876,-1894.696909546,-1905.958813569,-1747.000743725
CC12CCC(C)(O1)C=C2,1.3491,82.25,-0.2409,0.0165,0.2574,1047.4777,0.182726,33.742,-2051.0514445491,-2064.5585757741,-2076.413475802,-1908.4211588851
O=CN1CC2NC(=O)C12,4.7864,68.0,-0.2446,-0.0033,0.2413,1070.3098,0.113698,27.579,-1523.54165128,-1532.145427179,-1540.442351177,-1420.727439175
CC1CCC(CC#C)O1,1.8529,84.86,-0.2483,0.0561,0.3044,1481.8269,0.181489,35.556,-2028.3877019961,-2041.0257332561,-2052.880633284,-1887.9474227421
CCC1C2C3C1OC23C,1.6817,82.32,-0.2223,0.0837,0.306,1313.7389,0.18155,33.663,-2002.9572722621,-2016.1719842931,-2028.026884321,-1861.1258055551
NC(=O)C1NCC1=NO,3.7407,69.65,-0.2286,-0.0137,0.2149,1244.2751,0.123709,32.646,-1500.181373737,-1508.7763645101,-1517.666284513,-1391.309817255
CC(CO)C#CC(C)=O,4.2277,84.0,-0.2536,-0.0455,0.208,1984.3412,0.155274,37.689,-1855.881085333,-1865.7624695561,-1876.430750065,-1730.800971381
CCCCc1cnon1,3.9548,77.75,-0.2961,-0.0403,0.2557,1806.2445,0.158985,31.944,-1798.408163532,-1809.613591745,-1820.282499763,-1670.8368388501
CC1C2C(CN12)NC=O,1.9984,77.71,-0.233,0.0257,0.2587,1366.1011,0.159601,32.377,-1799.1442315891,-1810.5247348131,-1821.193642831,-1670.7966782741
CC(=NO)C(O)CO,2.3481,63.95,-0.255,-0.006,0.249,1172.7686,0.139445,33.634,-1518.9683656881,-1528.131252106,-1537.614795623,-1406.453491952
CC12CN3CC1OCC23,1.3824,76.71,-0.2193,0.0846,0.3039,918.634,0.1743,29.165,-1907.008636126,-1920.4323086541,-1931.693585168,-1770.0993500151
N=C1C=COC=N1,3.2038,55.61,-0.2413,-0.0317,0.2096,604.8294,0.081241,19.406,-1154.232524492,-1160.72222257,-1166.648417566,-1080.975868814
O=C1C2OC3C=CN1C23,3.4673,64.82,-0.2291,-0.0291,0.2,812.1017,0.102929,24.144,-1481.3033929811,-1489.974312343,-1497.678240336,-1383.935958996
c1coc2c1cc([nH]2)O,1.4013,69.3,-0.1748,0.0382,0.213,1067.3241,0.102515,28.102,-1517.595375996,-1525.396567884,-1533.1004958771,-1421.1346925161
CC1(CC1O)OC=O,4.4062,62.16,-0.267,0.0047,0.2717,1039.1306,0.127486,30.861,-1536.1564647071,-1544.991163918,-1553.88171143,-1429.592886327
CC1C2CC3(O)CN2C13,2.3311,77.71,-0.2249,0.0607,0.2856,1008.4187,0.172462,31.395,-1893.5134275721,-1906.4984713091,-1917.760375332,-1757.0848133551
CC1COC(CO1)C#N,4.2372,73.64,-0.2587,0.0095,0.2683,1324.6146,0.147974,31.6,-1756.4409891211,-1767.1293499181,-1777.205261931,-1634.055398815
OC(CCC=O)C1CN1,2.288,76.87,-0.248,-0.0248,0.2232,1835.881,0.169237,35.155,-1859.9498536891,-1871.4916267261,-1882.753530749,-1726.2138805911
CC1COCCCCO1,1.9318,82.48,-0.2367,0.0786,0.3153,1251.8679,0.206978,35.157,-2109.259179389,-2124.013798506,-2137.054690544,-1953.98144983
ON=C1C2CC1(N2)C=O,2.3631,71.5,-0.2463,-0.0481,0.1983,1155.4887,0.111226,29.805,-1433.627141688,-1441.7941713231,-1450.091095321,-1331.299876567
CCC1(O)C=CNC1=O,4.048,73.61,-0.2248,-0.02,0.2047,1109.9006,0.146751,34.123,-1776.0431152631,-1786.303514922,-1796.378799426,-1654.061640753
OC1C2OC=NC12C#N,3.4162,63.0,-0.2696,-0.0144,0.2552,955.4334,0.089689,27.086,-1382.456920283,-1389.447370543,-1396.558302531,-1292.3547855001
CC1=CC2(CC2)OC1,1.645,77.09,-0.2051,0.0227,0.2278,1011.5959,0.153129,29.504,-1760.4658318471,-1771.5903113991,-1781.666850921,-1640.4490880161
C1COCC=CNC1=O,2.5239,75.42,-0.2346,-0.0153,0.2193,1106.5598,0.149867,30.553,-1763.8405752491,-1774.8339054201,-1784.909817433,-1641.290577585
OCC(=O)OC(=N)C#C,3.0227,67.11,-0.2789,-0.0612,0.2176,1328.4515,0.097303,32.275,-1439.3299434801,-1445.8434869,-1453.547414893,-1345.0667965181
CC1C(O)C=CC1CO,1.5094,79.47,-0.2503,0.0115,0.2618,1230.6116,0.182447,36.034,-1987.9271766941,-2000.6216837641,-2012.476583792,-1846.430172284
CC1=CC2C3C4CC13N24,1.7269,81.12,-0.2128,0.001,0.2138,956.6439,0.148592,28.207,-1777.3357838031,-1789.0714571211,-1799.147369134,-1654.0428154831
CCC12CC1(C)C1CN21,1.617,86.2,-0.2247,0.0865,0.3113,1177.7793,0.193748,35.147,-2071.0432537801,-2084.9155952431,-2097.363491276,-1922.6750258201
CC1CCOC1C#C,1.6959,72.44,-0.2515,0.0398,0.2913,927.4742,0.153356,30.534,-1746.132271269,-1756.9291911231,-1767.005730645,-1626.744291456
OC1CNC(=O)OC1,4.4922,57.63,-0.2542,0.0469,0.3011,937.8883,0.120544,27.096,-1449.7886359831,-1458.457045309,-1466.754596816,-1348.944802138
OCC12CC3C(CC1)N23,0.6065,77.18,-0.2305,0.0688,0.2992,1062.0486,0.173092,31.059,-1906.238682583,-1919.1139122451,-1930.375816268,-1770.175278604
C1COCC2(CC2)OC1,1.0237,78.29,-0.2411,0.0846,0.3257,1107.7789,0.183717,32.607,-1971.9589551711,-1985.414003149,-1997.268903177,-1829.664386822
C1NC1C1OC1C1CO1,1.1559,73.04,-0.2487,0.0715,0.3202,1278.4834,0.147376,30.603,-1697.8856142951,-1708.6442561,-1718.720168113,-1576.011443824
C#CC1C2C3CC1C23,0.8568,73.31,-0.2462,0.0459,0.2921,821.1052,0.131279,26.135,-1633.978215208,-1644.1702163861,-1653.060763898,-1526.4884335441
CC1CC(=O)NC1C#C,3.5595,77.65,-0.2422,0.0204,0.2626,1177.0991,0.147497,33.305,-1812.1568857221,-1822.6394235671,-1832.71533558,-1690.292755395
C1C2NC3=C(NC=N3)C12,3.4237,74.49,-0.1729,0.0322,0.2051,959.3852,0.128924,26.582,-1632.205502283,-1642.38558079,-1651.275500793,-1521.527974899
NC(C#N)(C#N)C1CN1,4.7168,69.47,-0.2735,-0.0304,0.243,1066.6712,0.112336,32.182,-1496.199201623,-1503.867361603,-1512.164285601,-1393.938452456
C1OC2C1C1CCC2C1,1.7335,79.44,-0.2422,0.0801,0.3223,935.6292,0.187654,28.244,-2038.152997054,-2052.696145638,-2064.551045666,-1894.799193513
CC(O)C(=O)C(C)C#C,2.7225,77.35,-0.259,-0.0347,0.2244,1268.059,0.155183,37.881,-1853.165226381,-1863.50720221,-1874.176110228,-1725.940914176
CC(CC#CC=O)C=O,1.6304,80.99,-0.2642,-0.063,0.2012,1900.1926,0.131774,34.261,-1731.9737857021,-1740.5869742361,-1750.069890244,-1619.5505282801
COC(CC#N)C(C)C,3.7422,83.17,-0.2601,0.0342,0.2943,1477.9224,0.191396,39.153,-2060.6171917451,-2073.1868245241,-2085.634720557,-1914.105135407
O=COC1CNC(=O)O1,5.4294,59.67,-0.2804,-0.0123,0.2681,1252.8097,0.10111,27.763,-1443.610182369,-1451.0103960061,-1458.71369649,-1347.990360949
O=C1CNCC2CC1O2,2.9404,70.94,-0.22,-0.0249,0.1951,985.476,0.150235,29.077,-1745.7651785041,-1757.1695270701,-1767.244811574,-1622.531823539
COCC1CC1C1CO1,1.7023,80.15,-0.2453,0.0869,0.3322,1546.3699,0.181167,34.569,-1953.5196032061,-1966.1268865251,-1977.981786553,-1812.908641504
OC(CC1CO1)C#C,2.8012,67.21,-0.2647,0.0276,0.2923,1206.0091,0.127862,30.964,-1544.1145338451,-1552.906562444,-1561.797109956,-1438.248117964
CCc1cc(co1)NC,1.4274,84.46,-0.1835,0.0337,0.2172,1585.5909,0.171037,34.74,-1943.663946852,-1955.4950015381,-1966.756905561,-1809.2101034581
CC(=N)Nc1cocn1,2.3258,75.22,-0.213,-0.0066,0.2064,1318.13,0.125919,29.778,-1599.8969464,-1609.074893034,-1617.964813037,-1490.715400472
C(OCC1CO1)C1CC1,2.2993,80.99,-0.2548,0.084,0.3388,1987.4858,0.180978,34.18,-1953.610592011,-1966.2398381451,-1978.094738173,-1813.499754982
CC1(CO)CC1N1CC1,2.2213,84.52,-0.2317,0.076,0.3077,1472.7593,0.19241,37.106,-2018.4699222511,-2031.7486402,-2044.1965362331,-1870.83650733
CC1C2C3NC1C23C#N,3.3043,78.9,-0.2368,0.0089,0.2457,1113.8035,0.13764,29.316,-1707.595688561,-1717.9677848221,-1727.45070083,-1591.427457427
c1coc(c1N)C(=O)N,2.9229,72.57,-0.2015,-0.016,0.1855,1094.7357,0.11407,31.053,-1557.516243558,-1565.7127661161,-1574.009690114,-1454.561469437
COC1(C)C2CC1C2O,2.1205,79.26,-0.2455,0.0758,0.3213,1150.7127,0.180994,35.503,-1943.2472808761,-1956.086742525,-1967.941642553,-1801.6699553141
C1CC(O1)C12CC(C1)C2,1.5648,82.81,-0.2399,0.0821,0.322,1199.5472,0.184274,30.485,-1994.6917237141,-2008.426640706,-2020.281540734,-1852.930538015
C(=N)N(C=O)C=O,5.1121,51.59,-0.2644,-0.0498,0.2146,738.6691,0.077313,23.0,-1108.463900559,-1113.849810306,-1119.776005302,-1036.454105264
CC(CCO)CC=O,3.1663,72.51,-0.2488,-0.0209,0.228,1574.0816,0.173922,34.782,-1841.87696698,-1853.277550492,-1864.540082024,-1710.82171233
OC1CCC(=O)C1C#N,4.8806,69.06,-0.2632,-0.0395,0.2237,1072.3079,0.124171,30.621,-1652.3874467411,-1661.3991034901,-1670.289023493,-1543.578641159
CN1CC11C2OC1C=C2,2.1776,76.71,-0.2267,-0.0005,0.2262,1021.7861,0.147386,30.024,-1742.482678925,-1753.760270673,-1763.836182686,-1619.500955069
Cc1nc(no1)CCO,2.9064,71.11,-0.2675,-0.019,0.2485,1548.9501,0.135354,31.626,-1646.461251745,-1655.8236860251,-1665.306602033,-1531.851752967
O=C1OC2CCC12C#C,4.022,71.73,-0.2632,-0.0022,0.261,1014.9034,0.111901,29.166,-1596.1952708091,-1604.687977615,-1612.984901613,-1493.71614851
N#CC1C2OC1C1NC21,5.8243,68.57,-0.2589,0.025,0.2839,989.5767,0.114819,26.065,-1524.057463678,-1533.313848937,-1541.610772935,-1420.304498109
CC1(CC1)CN=COC,2.8564,85.81,-0.2391,0.0243,0.2634,1597.3543,0.191887,37.657,-2038.05510565,-2050.973005924,-2063.420274448,-1891.266317843
CCC(=O)C1CC(=O)C1,3.6573,77.69,-0.2473,-0.0234,0.2239,1560.7135,0.156421,34.078,-1883.5843526651,-1894.4553185811,-1905.124226599,-1756.7378008781
CC1CCC=C(C)C1O,1.499,87.98,-0.2382,0.0219,0.2601,1267.0082,0.206075,37.279,-2182.5867435841,-2196.9912126791,-2210.032104717,-2027.766468086
C#CC1NC2(CC12)C#N,3.6023,78.28,-0.2447,-0.0094,0.2354,1232.2346,0.112254,30.251,-1567.816803793,-1576.1269054801,-1584.423201969,-1465.445613042
CCC1CC1COC=O,4.4344,80.96,-0.2732,0.0113,0.2845,1836.931,0.180891,35.599,-1994.6358754131,-2006.9469744841,-2018.801247003,-1854.789219673
CC1(O)CC2CC=CC12,1.2871,83.2,-0.2349,0.0246,0.2595,1118.5188,0.182791,33.799,-2042.679219471,-2056.065868968,-2067.920768996,-1900.513917976
CC12CCOC1C(=O)N2,4.6464,71.51,-0.232,0.0224,0.2544,1024.6069,0.148498,30.897,-1769.4254053491,-1780.4093228851,-1790.4852348981,-1646.6281691391
C(C1CO1)C1=NC=NN1,3.7926,69.76,-0.2547,0.0104,0.2651,1256.2674,0.126956,27.337,-1580.778002188,-1590.278488448,-1599.168408451,-1471.361767894
O=C1C2C3OC1C23,3.4963,49.42,-0.2327,-0.0076,0.2251,528.1068,0.078607,19.009,-1145.95066071,-1152.6537118481,-1158.579906844,-1072.7090652481
CC1C2N1C1(C)CC21O,2.2962,80.14,-0.2141,0.0724,0.2865,1188.5363,0.168687,35.4,-1874.599051294,-1886.672324454,-1897.934228477,-1739.062754875
OC1C(OCC1=O)C#N,2.4026,61.72,-0.2676,-0.0609,0.2066,1060.7167,0.099883,29.212,-1456.4948246661,-1463.7689089941,-1471.4728369871,-1361.065138473
OC1=CC(=N)C=C(F)N1,4.9643,70.82,-0.2052,-0.0063,0.1988,1138.8353,0.101361,29.304,-1451.9780148841,-1459.6606075711,-1467.3645355641,-1355.4275976171
CC1C2C1C1(O)C(C)C21,1.263,82.64,-0.203,0.0787,0.2817,1208.6974,0.180756,35.97,-1987.903331352,-2000.7785610141,-2012.633461042,-1846.1678735221
CC1=C(C(=O)NC1=O)N,3.2893,72.37,-0.2252,-0.0649,0.1602,1110.0581,0.1127,31.871,-1576.065409598,-1583.83899109,-1592.135915088,-1473.859253714
CNc1c(nc[nH]1)O,1.9312,63.59,-0.1939,0.035,0.229,914.1808,0.120732,28.094,-1443.306468013,-1451.79227222,-1460.089196218,-1342.729325493
C#CC1OC2C3CN3C12,0.4449,73.41,-0.2358,0.009,0.2449,963.8477,0.12404,28.575,-1595.3531537311,-1605.0764056861,-1613.966325689,-1485.589279451
CC1(OC2C(O)C12)C#C,1.4383,73.79,-0.2436,0.0208,0.2644,1088.0647,0.133265,33.313,-1681.345732073,-1691.0884368071,-1700.571352815,-1565.688293265
CCCC#CC(=O)C#N,5.5417,84.23,-0.2946,-0.1041,0.1905,2029.8303,0.121781,33.409,-1673.3958205521,-1681.3287893301,-1690.218709333,-1567.4133155061
CC12CC3NC3C1N2,2.9788,70.31,-0.227,0.0706,0.2976,833.734,0.156533,27.382,-1692.620186276,-1704.4129629131,-1714.488874926,-1571.177741997
c1cn(c(=O)[nH]1)CC=O,4.1514,67.9,-0.2051,-0.0356,0.1696,1237.8055,0.112501,29.501,-1551.3459475611,-1559.4790917101,-1567.775388199,-1449.331181922
N=C1OCC2=C1C=CN2,5.3753,75.3,-0.2167,0.0076,0.2243,1020.5089,0.116499,26.525,-1593.736690547,-1602.847493718,-1611.144417716,-1490.100441652
CC1(CN(C1)C=O)C#C,3.9243,81.15,-0.2449,0.0221,0.2671,1349.3259,0.145648,33.952,-1786.838780099,-1796.9172021481,-1806.993114161,-1666.008157095
CN1C2C3CC2C3C1=O,3.6868,76.99,-0.2259,0.0217,0.2476,1029.7883,0.149467,28.591,-1792.49200868,-1803.8160360941,-1813.891320598,-1669.957698741
O=CC1=CC2CC2C1=O,4.3893,74.22,-0.2447,-0.0855,0.1592,1105.0217,0.112878,27.82,-1629.9502349371,-1638.6155067181,-1646.912430716,-1527.3707111981
OC12CCC1CC2=O,2.2842,65.06,-0.2443,-0.0243,0.22,824.6913,0.129954,27.82,-1581.0484585671,-1590.6782116811,-1599.568759193,-1473.863018768
c1c[nH]c(=O)[nH]1,3.6997,43.39,-0.1951,0.0406,0.2357,444.2644,0.075511,18.314,-1023.999934141,-1029.774271959,-1035.108098459,-959.209002382
O=C1C2NC2C11CCO1,3.4888,69.27,-0.2273,-0.028,0.1993,1001.0849,0.124067,28.419,-1585.975031726,-1595.407747014,-1604.297667017,-1476.718812227
C(C(F)(F)F)NC=O,3.1476,44.97,-0.2693,0.0135,0.2828,983.6804,0.080149,26.304,-1159.5669785011,-1165.379594368,-1171.89815786,-1079.747206192
CN=C1OCC1C=O,1.9211,65.3,-0.257,-0.0382,0.2189,1023.5564,0.117373,27.606,-1473.502828602,-1481.696841124,-1489.993765122,-1373.920915356
CC(C=O)C(C)(C)CO,3.2622,81.94,-0.2432,-0.019,0.2243,1391.4844,0.201511,41.458,-2117.3923235381,-2130.6195857491,-2143.660477787,-1964.1320354141
CC12CCCC11CC2O1,1.731,81.67,-0.2301,0.0848,0.3149,987.3298,0.183482,32.003,-1997.3617745091,-2011.0822587941,-2022.937158822,-1855.1261920061
CN=c1cn[nH]c(n1)F,2.4928,71.64,-0.2316,-0.048,0.1836,1160.8035,0.101138,28.262,-1390.401184223,-1397.854108616,-1405.558036609,-1294.3264187781
CCN1CCN=C1C#N,5.1068,79.95,-0.2273,-0.0429,0.1844,1185.3463,0.148709,31.809,-1767.779449242,-1778.157820593,-1788.233732606,-1646.102316597
CCc1c(nc(o1)C)N,1.4468,80.76,-0.1886,0.0182,0.2068,1328.6675,0.158994,34.783,-1847.801906958,-1858.576863997,-1869.245144506,-1719.9902463291
O=C1C2CC(O2)C2CN12,4.0614,67.4,-0.2355,-0.0146,0.2209,876.3518,0.12667,26.191,-1606.3094608711,-1616.4895393781,-1625.379459381,-1495.7787705931
C#CC(=O)CNC=O,2.7609,63.77,-0.2559,-0.0776,0.1783,1233.18,0.092929,28.449,-1350.4025055451,-1356.6481026221,-1363.759662119,-1264.991000537
CC(C)C#CC1CN1,1.8627,83.09,-0.2282,0.0407,0.269,1550.1738,0.164625,32.928,-1797.696568326,-1808.721901456,-1819.390809474,-1673.6593743321
CN=C1C2(CC2)CCO1,2.5519,82.7,-0.2362,0.0317,0.2678,1190.5094,0.171589,32.706,-1932.757840432,-1944.97042059,-1956.232324613,-1797.980829903
CCC1CC=CC(=O)C1,3.7319,85.79,-0.2341,-0.0458,0.1883,1424.0082,0.183138,33.912,-2069.111781078,-2082.1595757151,-2094.013848234,-1927.735258396
CC12COC3C1COC23,1.5955,73.54,-0.2196,0.0749,0.2945,934.8124,0.161238,29.036,-1848.1721372681,-1860.6200333011,-1871.288941319,-1718.128427126
C1CC2CCC1C=C2,0.1606,77.15,-0.236,0.0289,0.265,779.2412,0.182253,26.783,-1957.91593126,-1971.7286593681,-1982.9911909,-1823.485305699
COCC1OCC1(C)O,2.3311,75.47,-0.2466,0.0628,0.3095,1378.1325,0.179459,37.021,-1914.1120380061,-1926.272534917,-1938.127434945,-1773.531196736
CC12COC1C1OC21,2.9608,63.12,-0.2432,0.0522,0.2955,754.9736,0.130063,26.072,-1539.0561837961,-1549.123310683,-1558.013858195,-1431.108320562
CCCC12CC1N1CC21,1.6964,85.91,-0.2161,0.0716,0.2877,1461.8999,0.193892,34.388,-2050.9090000061,-2064.8968031251,-2077.344071649,-1902.8168760061
CN1CC1C1(CO1)C#N,3.799,73.18,-0.2422,-0.0044,0.2379,1097.3467,0.134547,31.911,-1655.9629930231,-1665.5745483761,-1675.056836875,-1540.616798679
CC(C)OC(C)C(N)=O,3.9867,79.71,-0.2345,0.0301,0.2646,1408.2983,0.190276,40.733,-2023.5577652231,-2035.856941623,-2048.304837656,-1877.281652269
CC(CC(N)=O)C#C,3.4142,70.78,-0.248,0.0258,0.2738,1197.16,0.139558,33.96,-1656.6482328511,-1665.7395832431,-1675.22312676,-1544.8022837091
COC1=NC(CO)CC1,2.572,77.39,-0.2459,0.0254,0.2713,1389.5082,0.171747,33.659,-1887.8024681631,-1899.7860075361,-1911.047911559,-1752.936351356
c1c[nH]cc(c1=O)O,7.3026,64.46,-0.203,-0.0105,0.1925,825.5359,0.097594,25.533,-1380.17467005,-1387.5849238311,-1394.696483328,-1292.057346234
CC12COC3COC1C23,1.7833,73.72,-0.2329,0.0905,0.3234,962.5157,0.161221,29.225,-1857.4385626711,-1869.7590743771,-1880.4279823951,-1727.624520823
OC1=NC=C(F)C(=N)O1,3.1254,62.67,-0.2316,-0.0482,0.1834,1049.0413,0.077847,26.313,-1279.4174324471,-1285.700052555,-1292.2179885381,-1195.7755028191
c1(c(=O)[nH]nc(n1)N)N,2.4002,69.8,-0.203,-0.0372,0.1658,1076.664,0.104079,29.956,-1391.850730013,-1399.419743571,-1407.123671564,-1294.514043969
NC(=O)C1C2CC=CC12,3.1226,75.67,-0.2284,0.0163,0.2447,1019.8169,0.149098,31.129,-1820.011415875,-1830.966467997,-1841.04238001,-1698.028058838
CN1C2C3C2C1C3C#N,4.0292,76.89,-0.2282,0.0348,0.263,1072.6875,0.136774,29.067,-1701.425392564,-1711.843924491,-1721.326840499,-1585.18186035
CC1(O)CC(=O)C1C=O,1.8093,69.85,-0.2498,-0.0384,0.2114,1124.2433,0.131737,33.904,-1695.1484200371,-1704.422375548,-1713.905291556,-1580.354433613
O=C1OC(CC#C)C=C1,4.257,73.64,-0.2729,-0.049,0.224,1322.7618,0.111938,29.523,-1621.0019565971,-1629.327746009,-1637.624670007,-1518.99221103
Cc1c(n[nH]n1)NC=O,2.9693,69.38,-0.2388,-0.0124,0.2264,1109.9885,0.114466,29.134,-1489.07258191,-1497.282282157,-1505.579206155,-1386.21758172
CCC1C2C3C4C2C1N34,1.8487,80.84,-0.2246,0.0755,0.3001,1133.0189,0.172536,29.513,-1922.8720636461,-1936.0723429701,-1947.334246993,-1786.8186998111
Cc1c(nc(cn1)N)C,1.4965,85.36,-0.2104,-0.0259,0.1844,1208.8937,0.148278,33.186,-1799.855826795,-1810.342757203,-1820.418041707,-1677.411250643
OC12CC3C=CCC1C23,1.227,79.09,-0.2324,0.0241,0.2565,1010.7886,0.161282,30.318,-1899.6397979391,-1911.9289341951,-1922.597842213,-1770.0083612101
CC1OC2(C#N)C(O)C12,4.1778,71.06,-0.2613,-0.0124,0.2489,1115.2482,0.123282,31.183,-1602.6673986351,-1611.696625636,-1620.586545639,-1493.397373938
OCCC(O)C1COC1,2.1345,74.85,-0.2449,0.0613,0.3062,1693.114,0.180936,36.127,-1913.0672355211,-1925.272285571,-1937.1271855991,-1772.9024327181
C(c1nc(no1)N)O,1.9128,55.98,-0.2461,-0.0148,0.2313,969.2261,0.096229,26.49,-1252.179149284,-1259.060412978,-1266.171972475,-1164.462803719
CC(CO)C1=CN=NO1,3.5358,70.9,-0.2699,-0.0358,0.2341,1320.2301,0.134729,31.83,-1624.7513228721,-1634.220433682,-1643.7033496901,-1509.6573871461
C1C2OC3COC1C2O3,1.1064,65.63,-0.2382,0.065,0.3033,817.3681,0.139322,25.426,-1677.5951107801,-1688.9040779781,-1698.386993986,-1560.15052634
CC1CC(CC#N)CO1,4.2166,79.68,-0.2526,0.0304,0.283,1543.0878,0.171277,33.415,-1945.5031757311,-1957.4446720011,-1968.706576024,-1811.4063849581
CCC(CC)C1COC1,2.0497,88.56,-0.2405,0.0741,0.3146,1559.0651,0.228119,38.656,-2279.7439620541,-2295.2904975291,-2309.517381577,-2113.1422050811
C#Cc1cnco1,1.2645,58.6,-0.238,-0.035,0.203,673.579,0.067576,20.117,-1122.941160698,-1128.357818386,-1133.691017377,-1056.786024373
OC12CC3C4C1N4C3C2,2.6471,72.11,-0.228,0.0677,0.2956,844.8877,0.150792,27.267,-1778.6830456261,-1790.7807916371,-1800.856076141,-1654.6577743031
CCC(O)C1(CC1)OC,0.3937,81.83,-0.2423,0.0673,0.3097,1375.6444,0.202833,39.728,-2097.0327940331,-2110.7011950711,-2123.742087109,-1943.283048889
COC(C)C1(CC1)C=O,2.1137,80.38,-0.2501,-0.016,0.2341,1285.2081,0.179654,36.83,-1983.5277110951,-1995.813709806,-2007.668609834,-1842.7950126471
CC1C2NC2C1(N)C#N,4.2053,76.12,-0.2455,0.0234,0.2689,1068.8233,0.148212,33.128,-1729.8138997241,-1740.384288829,-1750.460200842,-1607.194248561
CC1=NON=NC1=N,1.8287,61.9,-0.2699,-0.0939,0.176,801.7265,0.082233,25.054,-1135.351406191,-1141.668539294,-1148.187102786,-1053.878147667
N=COC1=CN=NO1,0.8565,63.65,-0.2604,-0.0806,0.1797,1177.0628,0.070114,25.699,-1127.946799991,-1132.866470551,-1138.792038038,-1054.0776955291
CC(=O)OCCCC#C,1.4681,79.34,-0.2651,0.0154,0.2805,2157.0801,0.155543,36.502,-1867.7090024741,-1877.835115207,-1888.504023225,-1742.054090278
O=CC1COC(=N1)C#N,3.7023,66.66,-0.2733,-0.0732,0.2001,1218.2496,0.089057,26.96,-1401.788590046,-1408.43140032,-1415.5423323081,-1312.751965545
CC1=COC(=O)NC1=N,1.8286,71.71,-0.2503,-0.0356,0.2147,1126.9332,0.114114,29.145,-1560.4366704441,-1568.869763895,-1577.166687893,-1457.4235379861
CC(C)OC1COC1,2.3339,71.77,-0.2447,0.0686,0.3132,1242.5061,0.175129,32.387,-1820.4393770131,-1832.478764687,-1843.741296219,-1688.525690051
CC1C2COC(=O)C1N2,5.0852,71.0,-0.2403,0.0095,0.2498,964.5408,0.150048,29.392,-1756.8137294671,-1768.098223814,-1778.174135827,-1633.642497893
COCC(O)CO,3.1223,57.66,-0.2586,0.0725,0.3311,1076.9996,0.146641,29.996,-1498.1796200271,-1507.8539262801,-1517.338097306,-1387.519035386
CNc1c(cc[nH]1)CO,1.8071,79.99,-0.1757,0.0454,0.221,1235.3809,0.160759,34.176,-1827.33758345,-1838.3993121021,-1849.06822012,-1699.041485873
CC(C)C(C)C1CC1C,0.1663,96.16,-0.2605,0.085,0.3455,1564.6484,0.250479,42.61,-2467.0761063511,-2484.0288894951,-2499.441765553,-2287.150450781
CC1N2CC3(CC3)C12C,1.6393,86.25,-0.2162,0.0827,0.2989,1120.8773,0.193424,35.632,-2070.314088322,-2084.160701916,-2096.608597949,-1921.717447086
CCCCC(=O)N(C)C,3.3215,88.98,-0.2331,0.0365,0.2697,2039.7348,0.215114,40.44,-2202.2723284231,-2216.2055382591,-2229.839426302,-2043.4905886081
OC12CN3C(CCC1)C23,2.7155,77.04,-0.2195,0.0693,0.2887,989.399,0.173321,31.031,-1903.823400442,-1916.911983164,-1928.173259678,-1767.236026448
OCC1CC(=O)C(=O)O1,3.8348,62.49,-0.2619,-0.0894,0.1725,1238.2913,0.111773,29.663,-1537.6568387261,-1545.803788073,-1554.100712071,-1435.656505794
OCC1CC2CC12C#N,4.2495,77.55,-0.268,0.0181,0.2862,1245.5878,0.147954,32.201,-1789.7196739181,-1800.287552987,-1810.363465,-1667.896959185
[O-]C(=O)CC1CC(=[NH2+])N1,8.269,71.59,-0.2429,0.008,0.2509,1399.5402,0.136402,31.947,-1661.5214677451,-1671.2302869931,-1680.713203001,-1545.8834817161
CCCC1(CC1)C(=O)C,2.7308,86.51,-0.2394,-0.008,0.2314,1459.8187,0.203511,38.61,-2176.66556866,-2190.5209673801,-2203.561859418,-2023.2207928901
CC(OC(=O)CO)C#C,2.7276,72.28,-0.2718,-0.0013,0.2705,1536.5924,0.131932,35.481,-1682.0516796981,-1690.777819852,-1700.26073586,-1568.393484564
O=CC1C2CCCC12,3.5826,72.35,-0.2397,-0.0168,0.2229,944.4666,0.155533,27.523,-1770.476482924,-1781.9071868681,-1791.98372639,-1650.285291591
C#CC1CNC(=O)NC1,3.6223,75.12,-0.2412,0.0401,0.2812,1294.7912,0.137759,31.892,-1700.440830943,-1710.208636037,-1719.691552045,-1584.8216701841
N#CC1=NCC2CN12,5.224,64.62,-0.2696,-0.066,0.2037,840.4245,0.097596,23.364,-1345.445811954,-1353.077576412,-1360.1885084,-1257.179768505
c1nc([nH]c(=O)n1)CO,2.8366,66.13,-0.2777,-0.0739,0.2038,1183.1731,0.102635,27.491,-1442.377754693,-1450.010774169,-1457.714702162,-1346.109716476
CC12NC1CCC2CO,1.7618,81.71,-0.2283,0.0757,0.304,1238.7071,0.195177,35.35,-2046.295553838,-2060.100124329,-2072.547392853,-1897.767938592
CC1C=CC(C#C)C1O,1.3785,81.55,-0.2521,0.0083,0.2604,1087.2515,0.158403,34.687,-1897.8808902121,-1909.1277340191,-1919.796642037,-1769.5132566091
CC12CC3OC1C1C3N21,0.3668,72.38,-0.2366,0.0875,0.3241,841.6448,0.15044,26.912,-1781.2288496391,-1793.2964752181,-1803.372387231,-1657.285154486
CC(C=O)C(CO)C=O,5.4451,73.26,-0.2416,-0.0337,0.2079,1388.665,0.154924,36.494,-1816.2331841861,-1826.4628359041,-1837.131116413,-1689.434323083
CC1C2CC2(C)OC1=N,2.9647,80.13,-0.2447,0.027,0.2717,1142.9127,0.170913,33.653,-1939.296484212,-1951.6452338231,-1962.906510337,-1803.704967001
CC1OC2C3CC2C1O3,1.8003,73.67,-0.2263,0.0921,0.3184,960.4824,0.161735,28.328,-1852.4379434501,-1865.0709546381,-1875.739862656,-1722.2806541791
CCc1coc(c1N)C,1.5416,83.59,-0.1854,0.0339,0.2193,1330.8625,0.170442,35.938,-1950.0262606031,-1961.5981540721,-1972.860058095,-1815.6307755461
OC1C2C3C1C(C#N)N23,3.8433,68.29,-0.2584,0.0007,0.2591,996.28,0.113372,27.753,-1519.3956993171,-1528.2065531861,-1536.503477184,-1416.13093575
CC1C2COC1(C)CO2,1.4601,76.9,-0.2391,0.0765,0.3156,1001.8935,0.183483,32.885,-1994.5191587391,-2008.0288,-2019.883072519,-1851.74768355
COC(=O)C1CCCO1,2.2992,72.14,-0.2469,0.0142,0.2612,1332.9433,0.159512,32.013,-1833.9157602971,-1845.037729813,-1855.706637831,-1706.587281598
C(c1nc(c(o1)N)N)O,1.9628,70.52,-0.197,0.0088,0.2057,1288.8496,0.125199,32.708,-1539.363035697,-1547.886490444,-1556.776410447,-1430.540424917
C1OC1C1C2CC1OC2,1.756,74.58,-0.2371,0.0872,0.3244,1125.0731,0.160848,28.858,-1826.6303808071,-1838.9326947521,-1849.60160277,-1697.353486663
CC1(O)C2OC3CC2C13,0.5005,74.19,-0.2308,0.07,0.3008,964.6382,0.159733,30.769,-1833.1156863221,-1845.35964193,-1856.028549948,-1703.1849278001
O=C1OC2C3CN1C23,4.8286,55.87,-0.26,0.0054,0.2654,669.1361,0.097732,21.273,-1335.0454777881,-1343.25204049,-1350.363599987,-1246.205891113
CC1=CC2C3C(O)C1N23,1.7026,75.23,-0.216,0.0001,0.216,963.0293,0.148986,29.957,-1778.4188643371,-1789.7322240981,-1799.808136111,-1655.3511717481
C1OC2C1N1C=NC=C21,3.7333,71.11,-0.2274,0.0159,0.2432,945.8234,0.115974,24.275,-1541.878719278,-1551.295746841,-1559.59204333,-1438.139558907
N=C1C=COC(=C1)C#N,4.3641,77.87,-0.2472,-0.0742,0.173,1155.3813,0.091261,26.484,-1459.550793496,-1466.653567867,-1473.764499855,-1369.758648159
O=C1COCC(C1)C#N,5.1785,68.69,-0.2527,-0.0419,0.2107,1078.4597,0.124912,29.296,-1643.478701468,-1652.694926151,-1661.584846154,-1534.46658297
CCc1c(c(no1)C)C,3.1744,82.95,-0.2366,0.0048,0.2414,1345.9824,0.169511,35.12,-1942.1171371671,-1953.6984432711,-1964.959719785,-1808.0485842991
COCC1OC2CC12C,1.3388,79.33,-0.2307,0.0703,0.301,1379.6838,0.180498,35.055,-1953.176983292,-1965.804974408,-1977.659874436,-1812.2422269461
OC12CC3CCC1OC23,2.5227,73.1,-0.2369,0.0664,0.3033,922.1729,0.161307,29.613,-1845.5121266171,-1857.9550025781,-1868.623910596,-1715.4163332281
C(CCCO)CCO,0.0001,76.04,-0.2617,0.0805,0.3422,2286.101,0.198546,36.59,-1958.600543579,-1971.447535336,-1983.896058878,-1814.4636088061
CC(O)C1=NNC=C1O,5.1757,70.68,-0.2184,0.0165,0.2348,1166.9272,0.135633,33.708,-1646.544082933,-1655.8261960611,-1665.3091120691,-1531.406221577
O=C1CCC2CC2CN1,3.729,79.15,-0.2339,0.0324,0.2664,1181.7696,0.174204,31.502,-1945.9700424271,-1958.761185883,-1970.022462397,-1810.1783498451
CC1CC(C1)C(O)C=O,2.4594,80.18,-0.2675,-0.0358,0.2317,1559.1227,0.180616,35.624,-1987.9290592211,-2000.5225373421,-2012.3774373701,-1847.0401110321
CCC12C3C4C(CC14)N23,1.6259,81.08,-0.2221,0.0795,0.3016,1015.9449,0.172291,29.936,-1927.9184910241,-1941.0604120111,-1952.322316034,-1791.912190364
OC1(CC1C1CO1)C#N,3.399,70.68,-0.2816,0.0144,0.296,1249.4048,0.122669,31.557,-1602.4289452151,-1611.2209738141,-1620.110893817,-1493.7412488701
O=CC(CCC#N)C#C,3.9804,76.37,-0.2714,-0.0522,0.2192,1552.5791,0.121032,33.724,-1668.2809946931,-1676.3131098931,-1685.203029896,-1561.4852379831
CC1(CN(C1=O)C)C,3.4078,73.61,-0.2395,0.0416,0.2811,989.7983,0.164101,32.702,-1798.612731466,-1809.7428585991,-1820.411766617,-1672.500992718
OCC1C2C(O)C2C1O,2.1841,70.2,-0.2369,0.0524,0.2892,1056.7287,0.16034,32.839,-1783.0429781581,-1794.760453715,-1805.429361733,-1653.5928915301
CC1([NH2+]C2CC12)C([O-])=O,4.9762,70.97,-0.2439,0.0208,0.2647,1061.3475,0.148088,31.302,-1749.9525460611,-1760.8799877871,-1770.9558998,-1627.2462986561
CC12C3CN1CC23C#N,3.3174,78.28,-0.2464,0.0142,0.2606,1028.3929,0.136959,29.586,-1707.4601466171,-1717.7462741451,-1727.229190153,-1591.325800969
O=CNC1C2C3CN2C13,4.7402,75.41,-0.2426,0.0244,0.267,1279.4901,0.136904,28.16,-1636.8314986311,-1647.258188175,-1656.741104183,-1521.0705208381
COC1CC=CC1=NO,0.7383,79.99,-0.227,-0.032,0.1951,1214.0171,0.146942,32.667,-1725.7972146151,-1736.2163740511,-1746.291658555,-1603.9682247921
CCCC12CC(O)C1N2,2.6038,83.08,-0.2443,0.0698,0.314,1619.1456,0.193809,36.024,-2029.2825298301,-2042.7821309471,-2055.23002698,-1881.5844814821
c1cnc(c(n1)C#N)O,5.2494,71.97,-0.2695,-0.0866,0.1829,1020.1956,0.079929,25.351,-1369.64506903,-1376.0287180871,-1382.54665407,-1286.023847199
Cc1nc(n(n1)C)C=O,4.1257,76.21,-0.2642,-0.0732,0.191,1233.4985,0.12382,30.502,-1603.750479169,-1612.32789969,-1621.217819693,-1495.490116453
CN1N=CC(=N)C(C)=N1,2.3757,85.13,-0.212,-0.0367,0.1753,1166.6813,0.136477,31.218,-1636.519626658,-1646.21966078,-1655.702576788,-1520.914271097
CCOC12CC1OC2=N,2.1391,74.38,-0.2556,0.0162,0.2719,1290.8,0.14597,32.311,-1723.3147890111,-1733.791051766,-1743.866963779,-1601.6702868341
CN1CC1(C=O)C1CC1,1.6887,81.48,-0.231,-0.0377,0.1934,1232.9893,0.169185,34.558,-1900.46120722,-1912.4460016111,-1923.707905634,-1765.50912168
CC1(CCCC1=O)C#N,4.5345,75.63,-0.2598,-0.0441,0.2156,1063.841,0.147459,32.543,-1835.7380464331,-1846.2281143861,-1856.304026399,-1713.9021540111
COc1c(nccn1)N,1.875,77.35,-0.2058,-0.0209,0.1849,1111.3362,0.126377,30.158,-1614.0259390441,-1623.2227109481,-1632.112630951,-1504.2777524891
N=C1OC2C(C3CO3)C12,1.8528,70.81,-0.2651,0.0107,0.2759,1177.4963,0.12407,28.383,-1585.171820206,-1594.6610113041,-1603.550931307,-1476.004079476
CN=C1OCC2(C)CN12,3.6211,79.65,-0.242,0.0335,0.2755,1229.2686,0.158958,32.552,-1810.270593668,-1821.596503609,-1832.265411627,-1681.596735673
C1CC(=NO)C=C1,1.3282,64.84,-0.2178,-0.0249,0.1929,764.0667,0.114241,23.956,-1362.232932722,-1370.581312458,-1378.286495469,-1270.290941551
CC1OC1C#CC(N)=O,2.6741,77.81,-0.2593,-0.0307,0.2286,1701.4469,0.121878,33.811,-1614.0679821471,-1622.1258252161,-1631.015745219,-1507.2226522261
OC1CC1N1CC1C=O,2.2716,75.44,-0.2383,-0.0376,0.2007,1352.3986,0.145676,32.643,-1717.4676601491,-1727.950197994,-1738.025482498,-1595.7654271441
OC1CCC2NC(=O)C12,4.8265,71.57,-0.2398,0.0363,0.2761,1030.9164,0.149196,30.787,-1770.103742578,-1781.0838950601,-1791.159807073,-1647.457736037
OCC(O)CCC=O,2.9948,65.74,-0.2474,-0.0183,0.2291,1466.3784,0.15074,33.415,-1660.25076202,-1670.157874112,-1680.234413634,-1541.90883971
CC1C2C3OC(C)C3N12,0.3747,78.41,-0.2226,0.0514,0.2741,1008.9157,0.171171,32.07,-1868.8862093581,-1881.63593722,-1892.897841243,-1732.711736286
CCN(C)c1cnn[nH]1,6.0866,78.75,-0.2007,0.0225,0.2232,1259.2399,0.159967,33.142,-1759.5157832211,-1770.630222629,-1781.299130647,-1630.948601756
C1COCC(=NO)CO1,1.7812,72.64,-0.2479,-0.0045,0.2434,1217.3205,0.148116,31.473,-1658.93926821,-1669.680339763,-1679.755624267,-1536.428803613
CC1CC2CC2NC1=O,3.597,79.12,-0.2347,0.0343,0.269,1159.5863,0.173137,32.351,-1951.9458106341,-1964.5449363361,-1975.806840359,-1816.2532644741
CC12CC1N1C3CC1C23,1.5507,81.95,-0.2195,0.0995,0.3191,991.443,0.172892,29.603,-1925.513249027,-1938.916213758,-1950.178117781,-1788.8681442051
OC12CC1N1C2CC1=O,3.3512,68.41,-0.2361,-0.0086,0.2275,996.7943,0.124149,28.898,-1595.593489678,-1605.25587326,-1614.145793263,-1485.59618205
CC1(CO)CC(=O)O1,3.0538,60.78,-0.277,0.0057,0.2826,955.8903,0.129275,29.483,-1555.8790725771,-1565.104709895,-1573.995257407,-1448.888788077
CCC(OC)C1CCC1,1.0232,89.78,-0.2414,0.0875,0.3288,1547.5264,0.22775,38.907,-2280.1091722921,-2295.629352389,-2309.856236437,-2113.493610121
CC(C)C1OC2C(O)C12,1.5493,77.77,-0.2331,0.0669,0.3,1218.1824,0.181256,35.33,-1959.6729564601,-1972.568893919,-1984.423793947,-1817.9732666431
CC12CC(C1)CC21CC1,0.2037,88.93,-0.255,0.0886,0.3436,1066.5441,0.207633,33.758,-2206.74207503,-2222.1549510881,-2235.195843126,-2050.9560631811
CCCC(C)CC1CO1,1.5936,90.29,-0.2616,0.0835,0.3452,2029.534,0.227149,39.667,-2282.4541734251,-2297.7653930251,-2311.992277073,-2116.4309797501
OC12CC(C=C1)C2=O,2.0156,62.35,-0.2346,-0.0019,0.2327,734.6318,0.106603,26.072,-1449.3079640891,-1457.4630710531,-1465.167626555,-1355.1157256441
Cn1nc(nn1)CC#C,2.6842,73.05,-0.2681,-0.0255,0.2427,1311.4447,0.112276,29.75,-1489.133450283,-1497.075831696,-1505.372755694,-1387.775686567
CC1(C)OCCN2CC12,0.5201,81.47,-0.2185,0.0852,0.3037,1089.3376,0.194664,34.761,-2037.893208328,-2051.9682351981,-2064.416131231,-1888.869233463
CC12C3OC3C1NC2=O,4.362,67.88,-0.2413,0.0201,0.2614,921.9993,0.123909,29.109,-1604.6603672191,-1614.174658677,-1623.06457868,-1494.781031283
c1nc-2nnonc2n1,0.99,63.61,-0.292,-0.1453,0.1467,842.9842,0.054861,21.938,-1046.744625355,-1051.970520307,-1057.30246428,-975.059879722
CCC12CC1(C)C(=O)C2,3.4183,84.54,-0.2342,-0.0014,0.2327,1284.8533,0.18084,35.741,-2044.5824542681,-2057.2167204741,-2069.071620502,-1903.5943596571
Cc1ccnc(n1)C,1.7927,73.74,-0.2403,-0.0311,0.2092,945.1175,0.131181,27.465,-1637.005946133,-1646.3263373101,-1655.216257313,-1530.899821814
c1nc(nnn1)C(=N)N,2.3779,68.71,-0.2558,-0.1011,0.1547,1075.1712,0.090326,27.259,-1279.038417011,-1285.897090381,-1293.008022369,-1188.648883106
CCC(C)(C)CCO,1.2979,81.51,-0.2606,0.0725,0.3331,1386.268,0.220706,39.637,-2142.5089987721,-2156.9875139291,-2170.622029481,-1984.8580301751
CC12CCC1(O)C2C#C,0.9329,83.5,-0.2261,0.0377,0.2638,1116.5843,0.156766,35.538,-1877.7974646671,-1888.8999814041,-1899.568889422,-1749.4122608121
CC(CO)OCC1CN1,2.645,78.8,-0.2427,0.0574,0.3,1530.4994,0.193127,37.122,-1974.4351056851,-1987.494822993,-1999.942719026,-1827.590469577
OC1C2OCC(=N)OC12,2.9635,66.11,-0.2419,0.0116,0.2535,995.402,0.125103,28.907,-1554.7677541381,-1564.265730362,-1573.155650365,-1445.042785416
CC1C2CC(O2)C2CN12,2.2623,76.95,-0.2181,0.0777,0.2958,964.0049,0.173323,30.117,-1896.9113888071,-1910.1480636531,-1921.409967676,-1760.2098081751
CC1C2C3CC2C13O,1.3945,71.79,-0.252,0.0731,0.3251,838.7518,0.153655,28.72,-1717.924486701,-1729.4104114371,-1739.486950959,-1597.1434369081
CC1C2CC3(CC3)CN12,1.5213,85.0,-0.2165,0.0872,0.3036,1120.9629,0.195714,33.345,-2084.236002996,-2098.5670535381,-2111.014322062,-1935.3199596791
Cc1c(c(=O)onn1)F,4.2306,61.59,-0.2881,-0.1051,0.183,1016.3842,0.074404,27.591,-1243.432928842,-1249.204129115,-1255.7214375891,-1160.4894167311
CC1(CCCC1)C,0.0504,73.18,-0.2969,0.0719,0.3689,796.1568,0.195833,30.228,-1933.549129281,-1947.2827912551,-1959.138946301,-1795.893734969
OC(CC#CC#C)C#C,1.9487,91.07,-0.2436,-0.0162,0.2274,1883.922,0.108355,35.485,-1601.6025158621,-1608.7015251791,-1616.997821668,-1501.305242356
CC1OC2C(C)CC=C12,1.3366,84.29,-0.2344,0.0095,0.2439,1135.7997,0.182706,33.41,-2025.4352721511,-2038.6983023751,-2050.553202403,-1883.487716279
CC1C=C(C)C2OCC12,1.6776,84.06,-0.2352,0.0187,0.2539,1163.2993,0.183268,33.058,-2039.7129844281,-2052.9841722691,-2064.839072297,-1897.8074716591
Cc1cnc(o1)OC,0.3393,64.69,-0.2116,0.0281,0.2397,1034.6631,0.118993,27.162,-1497.995132381,-1506.471523953,-1514.76907546,-1397.584907255
Cc1c([nH]nn1)OC,4.7645,63.31,-0.224,0.0132,0.2372,911.31,0.119214,27.577,-1420.8422733221,-1429.210733346,-1437.507657344,-1320.5060942581
CC12CN1C1CC(O)C21,2.3914,78.05,-0.2146,0.061,0.2756,1051.267,0.171009,32.853,-1880.623137694,-1893.258658918,-1904.520562941,-1744.560361224
O=CC(C#N)C1CC1,3.2196,66.45,-0.273,-0.0509,0.2221,1025.8983,0.117469,28.347,-1528.0321056841,-1536.224863188,-1544.522414695,-1428.776497118
c1c[nH]cc(c1=NO)O,4.8745,77.57,-0.1648,0.0059,0.1707,1130.0992,0.113475,31.337,-1502.623638765,-1510.826436413,-1519.123360411,-1399.5490104251
C1OC2C1C21COC=N1,1.2169,69.53,-0.224,0.0134,0.2374,1026.5069,0.125823,26.55,-1598.4712459521,-1608.3532576841,-1617.243177687,-1488.559279548
CCCCC(O)CO,2.4036,75.31,-0.255,0.062,0.3171,1767.6111,0.198638,36.631,-1965.041295955,-1978.1618816361,-1990.610405178,-1820.2900298711
OCC12C3CN1C(=O)C23,4.2973,68.65,-0.2501,-0.0033,0.2469,997.4499,0.124673,28.668,-1588.8891835221,-1598.3539017691,-1607.243821772,-1479.546367781
CCC1(C)CCOC1,1.5098,76.97,-0.2448,0.0756,0.3203,1057.0689,0.200813,33.236,-2022.320944984,-2036.3231808101,-2048.771704352,-1876.5499767751
CCC(=O)C1(COC1)C,3.2254,78.48,-0.2467,-0.0175,0.2292,1333.1326,0.180076,36.011,-1988.1392747361,-2000.418998357,-2012.273898385,-1848.1219365481
CCC12CN(C1)C2C=O,3.8342,80.35,-0.2353,-0.0348,0.2005,1236.7546,0.170186,32.809,-1881.1515002721,-1893.4199287311,-1904.681832754,-1746.114701017
CC(C)C1(O)CNC1=O,3.281,75.0,-0.2432,0.0179,0.2611,1112.838,0.169015,36.868,-1889.9723942851,-1901.443258805,-1912.704535319,-1755.2581346561
OCC1CC11CN=CO1,1.5761,72.1,-0.2416,0.0155,0.2571,1182.8032,0.147978,31.168,-1743.1126979611,-1753.8368267711,-1763.912738784,-1621.104868073
CC1C2OC2COC1=O,4.6381,67.97,-0.2676,0.0119,0.2795,1022.8526,0.136174,29.592,-1700.0919359391,-1710.236246433,-1719.719162441,-1584.2544020481
CC1=NC(=N)C=NC=C1,2.6988,82.4,-0.2405,-0.0702,0.1703,1065.9604,0.125248,29.487,-1638.408428748,-1647.698071984,-1656.587991987,-1528.87547778
C(C=O)C(=O)OCC#N,2.0789,64.5,-0.2728,-0.0452,0.2277,1594.5967,0.097926,30.452,-1475.7769212181,-1482.387101024,-1490.091029017,-1382.1958765391
CCOC(=N)C(N)=O,4.0719,63.45,-0.2626,-0.0295,0.2331,1175.4213,0.129749,31.302,-1518.2599080271,-1526.8611738901,-1535.751721402,-1412.05212725
CCN=C(N1CC1)OC,2.2937,83.58,-0.23,0.0384,0.2684,1374.6144,0.181073,36.07,-1921.839183832,-1934.044233882,-1945.89913391,-1781.433417573
C#CCCCCCC#C,0.5241,92.09,-0.2575,0.0516,0.3091,2553.9198,0.179172,38.891,-2053.331184746,-2065.1547093241,-2077.009609352,-1914.1641212531
OCCCC#CC1CO1,2.4144,83.29,-0.2468,0.0283,0.2751,2427.2101,0.156903,35.215,-1823.5242112571,-1833.900072572,-1844.56898059,-1698.1341078591
CC1=CCCOC2CC12,1.1328,84.96,-0.2273,0.0213,0.2487,1135.0058,0.183704,32.985,-2032.9333771921,-2046.4028578771,-2058.257757905,-1890.618728555
N=C1OC(=O)CNC1=O,3.4547,62.2,-0.2755,-0.0637,0.2118,1055.562,0.089988,27.239,-1377.2059249711,-1383.987414734,-1391.097719213,-1287.706826337
CC(=O)C1NCC1(C)O,1.7933,75.43,-0.2285,-0.0141,0.2144,1187.7125,0.168247,36.589,-1874.4948848001,-1886.024735166,-1897.286639189,-1740.0021358481
COC12CC1(C)NC2=N,2.0649,78.79,-0.2301,0.0193,0.2494,1147.3866,0.157666,34.576,-1784.5107217091,-1795.557390145,-1806.226298163,-1655.9410302081
CC(C)C1CC2(CC2)O1,1.4489,86.21,-0.2231,0.0795,0.3026,1386.093,0.204285,36.945,-2149.6858192051,-2164.0689529941,-2177.109217523,-1995.483640072
CCNc1c[nH]cc1O,2.8467,79.09,-0.1836,0.0466,0.2302,1412.0803,0.160256,34.403,-1827.147448223,-1838.233022217,-1848.901302726,-1699.077253886
CC1=CCN(C1)C(=O)C,3.7714,83.05,-0.2271,0.0166,0.2437,1397.8814,0.170264,34.279,-1960.847653308,-1972.691258174,-1983.953162197,-1826.259522988
CC12CC3CCC1C23O,1.2101,81.78,-0.2331,0.0745,0.3077,1047.8237,0.183594,33.292,-2030.343647549,-2043.8288159591,-2055.683715987,-1887.8545514101
N=C1CC=CN1C=O,1.9264,67.2,-0.2323,-0.0301,0.2023,890.8987,0.108329,25.355,-1440.933228975,-1449.068255651,-1456.772811153,-1346.580348226
CNCC(C#N)(C#N)O,5.8332,70.72,-0.2781,-0.0255,0.2526,1289.7178,0.123008,33.746,-1575.166189201,-1583.338238908,-1592.227531402,-1466.935946917
c1c(con1)OC2CC2,3.7538,70.56,-0.2331,-0.0087,0.2244,1310.5682,0.124431,28.262,-1598.4160251601,-1607.878233371,-1616.768153374,-1489.399514099
CC1OC2C1CNC2=O,5.0961,71.94,-0.23,0.0158,0.2457,1132.1031,0.149273,30.053,-1767.6928530001,-1778.693713279,-1788.768997783,-1645.150385444
OC1C2COC(=N)C12,2.9364,61.95,-0.2544,0.0144,0.2688,776.9025,0.120479,25.918,-1473.0742399551,-1482.191318216,-1490.488869723,-1371.754754288
OC12CCC1CC=C2,1.5395,72.17,-0.2421,0.0134,0.2555,819.8875,0.155223,28.162,-1765.2857284761,-1776.922882881,-1786.999422403,-1644.424357531
c1c[nH]c2c1NCCC2,2.0349,82.3,-0.1706,0.0527,0.2233,1098.0458,0.164121,30.064,-1893.396710898,-1905.6657668661,-1916.334674884,-1763.53874342
CCC1(COC1)N2CC2,1.5294,81.62,-0.2322,0.0733,0.3054,1217.2574,0.193451,34.972,-2015.0669409441,-2028.722791802,-2041.170687835,-1867.480589198
CCC(OC)C1NC1C,1.6205,86.36,-0.2404,0.0757,0.3161,1483.8748,0.215499,39.68,-2158.924634212,-2173.351693631,-2186.985581674,-1998.746059363
CN=C(C#N)NCCO,4.1568,79.7,-0.2365,-0.0333,0.2032,1633.3291,0.14623,35.717,-1705.72006416,-1715.1960775691,-1725.271989582,-1585.003647794
Cc1c[nH]cc1CCO,2.4887,82.23,-0.1978,0.0511,0.249,1451.5997,0.171073,35.354,-1949.674228054,-1961.3433854181,-1972.605289441,-1815.544806813
CCCNC(=O)C(=N)N,1.3621,79.74,-0.237,-0.0165,0.2205,1772.5948,0.170818,37.208,-1863.339029798,-1874.5237502141,-1885.785654237,-1729.712243266
N=COC(C=O)C1CN1,1.5438,72.38,-0.2538,-0.0487,0.2051,1323.9374,0.134095,32.097,-1616.3351721641,-1625.540729194,-1635.023645202,-1502.145476907
N=C1OC2C1C21CCC1,2.9429,78.34,-0.2544,0.0189,0.2733,1150.4244,0.148267,29.678,-1773.893269429,-1785.124425511,-1795.200337524,-1651.294953572
CC1CC2OC2C2CC12,1.9235,80.7,-0.2524,0.0777,0.3301,1099.3454,0.184631,31.801,-2029.706725914,-2043.4880785721,-2055.3429786,-1887.099030574
CCOC(=N)C(C)C,1.2476,76.61,-0.2565,0.0364,0.2929,1324.5158,0.186987,35.508,-1916.8253869221,-1929.24504505,-1941.100572587,-1778.391253941
CC1OC2C3CCC12O3,0.8023,75.89,-0.244,0.0322,0.2763,1023.0242,0.159227,30.572,-1780.5392172481,-1792.7166569021,-1803.384937411,-1650.786043773
CCOC1CN2CC12C,1.6549,83.33,-0.2278,0.0772,0.305,1461.2829,0.192791,35.834,-2023.4655214,-2036.921824396,-2049.369720429,-1875.794455939
C(=N)Nc1c(n[nH]n1)N,2.3524,71.84,-0.1937,-0.0007,0.1929,1103.3709,0.11634,29.735,-1423.418825276,-1431.787912809,-1440.084836807,-1319.680292414
C#CCC1C2COCC12,1.7522,80.31,-0.2465,0.0602,0.3066,1213.7595,0.159753,31.848,-1884.56012916,-1896.2267764881,-1906.895684506,-1756.2301460971
C1C(CO1)NC(=O)N,3.6225,62.28,-0.2496,0.0503,0.2999,1170.8382,0.131172,29.078,-1496.581354604,-1505.658272289,-1514.548819801,-1390.130100335
CNc1nc(co1)C#C,2.5866,79.05,-0.2029,-0.0047,0.1982,1379.2355,0.112333,31.009,-1563.142489252,-1571.0924007731,-1579.389324771,-1461.031087227
FC1=NC(=O)N=NO1,1.2666,42.05,-0.3196,-0.0499,0.2697,1119.5129,0.031652,25.421,-934.025183685,-935.29588941,-939.442468882,-884.115000352
O=C1CC2OCCC2=C1,3.9677,76.2,-0.2409,-0.0455,0.1954,1142.6934,0.137845,27.92,-1760.0472833441,-1770.6157899221,-1780.0987059301,-1643.990121303
CC1CC(=O)C(N)=N1,0.7204,68.23,-0.2376,-0.0527,0.1849,952.3798,0.131122,29.281,-1570.7309555891,-1580.0645244551,-1588.955071967,-1463.480254854
OC12CC3CC4C1C2C34,1.4406,77.17,-0.2303,0.0739,0.3042,915.8404,0.161807,28.646,-1887.0218469671,-1899.8067153331,-1910.475623351,-1756.7867465801
Cn1nc(nn1)O,1.5153,48.72,-0.2587,-0.0235,0.2352,659.5525,0.080042,20.874,-1033.961639516,-1039.985725916,-1045.911920912,-960.590149691
c1cnoc1N(=O)=O,3.8306,53.55,-0.3081,-0.1126,0.1955,809.6986,0.060579,20.768,-998.012276415,-1003.170400395,-1008.502971877,-929.537866826
CC1CN(C=O)C1C#N,4.3217,75.33,-0.263,-0.0042,0.2587,1249.6544,0.135459,31.626,-1703.528802732,-1712.9194749171,-1722.402390925,-1589.132029505
COC1C2C(C)N2C1=O,2.9526,72.37,-0.2347,-0.0166,0.2181,1097.8225,0.146073,32.408,-1728.8820488591,-1739.258537683,-1749.334449696,-1606.9570501591
CCCC1OC1C(N)=O,2.6699,76.16,-0.2474,0.016,0.2634,1567.6634,0.169581,36.089,-1889.9516864881,-1901.447651368,-1912.709555391,-1755.874976003
C#CC1CC11CCC1,0.8935,79.13,-0.2374,0.0476,0.285,1001.2445,0.153075,30.345,-1779.3444401121,-1790.394873602,-1800.471413124,-1659.684748902
COC(=N)N1CCC1=O,2.9442,73.44,-0.2523,-0.0071,0.2451,1262.1632,0.135706,31.506,-1656.794442448,-1666.2679458211,-1675.750861829,-1541.719331992
NC1=CNC(OC=N)=C1,2.3547,76.54,-0.181,0.0126,0.1936,1438.0,0.125065,32.102,-1589.103164091,-1597.822401646,-1606.71169414,-1480.239765226
CN1N=CC=C1OC=N,1.868,75.33,-0.2338,-0.003,0.2307,1256.3619,0.12499,29.812,-1584.770214446,-1593.5873434051,-1602.476635899,-1476.556914905
N=C1CC=CCOCO1,2.6689,75.24,-0.262,-0.0134,0.2486,1106.8198,0.149563,30.239,-1748.118964763,-1759.1951261221,-1769.271038135,-1625.413972376
CN1CC1C1(O)COC1,1.9034,75.43,-0.2219,0.0537,0.2756,1189.2183,0.169422,34.355,-1832.7347883591,-1844.7126801511,-1855.974584174,-1697.664103618
CC1=C(CCC1)CC#C,0.8085,91.91,-0.2243,0.0269,0.2512,1390.2612,0.181477,35.957,-2086.095312163,-2098.6931828471,-2110.547455366,-1945.62302995
C1C2NC3=C(N=CO3)C12,2.4605,70.32,-0.1906,0.0137,0.2043,940.3201,0.116215,25.319,-1560.041967283,-1569.490997805,-1577.787921803,-1455.997837538
C1CN2C=NCC2=N1,2.8545,67.84,-0.214,-0.0042,0.2097,804.4763,0.122616,23.303,-1492.501918595,-1501.881295618,-1510.178847125,-1391.091444123
CN1CC(=O)CC1C#N,4.2908,72.11,-0.2364,-0.0377,0.1988,1135.6452,0.135671,31.311,-1702.5731065251,-1712.298241007,-1721.781157015,-1587.308488351
C#CC1C2C1C1CC2C1,1.1733,86.78,-0.2397,0.049,0.2887,1188.6058,0.161149,30.129,-1918.4060820931,-1930.795619789,-1941.463900298,-1789.0476117791
O=CC12CCC(OC1)O2,2.4581,67.01,-0.2624,-0.0402,0.2222,997.2131,0.136982,28.139,-1694.5654641761,-1705.0392168951,-1714.522132903,-1578.400370587
NCC(C#N)N1CC1,4.0738,69.15,-0.251,0.028,0.279,1029.9248,0.142626,30.47,-1582.472276488,-1592.250749235,-1601.734292752,-1469.213177078
CN1C2CN3CC1C23,1.1558,70.79,-0.1925,0.073,0.2655,753.3009,0.155902,25.968,-1662.826686465,-1674.801440712,-1684.877980234,-1541.249327751
CC1(C)OC(CO)C1=O,2.0811,72.61,-0.2507,-0.0347,0.216,1256.2691,0.155869,35.766,-1813.1747053201,-1823.8084728341,-1834.477380852,-1685.4396007891
CC1C2C(O)C3N2C13C,2.2952,77.81,-0.2471,0.0549,0.302,1062.6625,0.170445,33.768,-1894.2821260971,-1906.5260817051,-1917.787985728,-1758.787245272
CC1=CC2OC2CCC1,2.3385,83.55,-0.2394,0.0124,0.2519,1179.1613,0.18384,32.938,-2036.8891939281,-2050.3329467441,-2062.187846772,-1894.6623965511
CCc1coc(c1N)O,0.3904,75.28,-0.1835,0.0347,0.2182,1271.4795,0.146914,34.751,-1765.2606281161,-1775.236138689,-1785.312050702,-1643.805633657
CCOc1c[nH]c(n1)C,2.5533,80.61,-0.1858,0.0362,0.2219,1542.6298,0.158902,33.975,-1843.814087263,-1854.651795202,-1865.32070322,-1716.555262063
CC12CC1C1(CC1O)C2,1.7265,83.62,-0.2336,0.075,0.3086,1255.7814,0.18133,35.121,-2009.860498771,-2022.8700153591,-2034.724287878,-1868.1664565351
O=C1C2C3CC2OC1O3,2.9849,63.26,-0.2351,-0.0336,0.2014,830.1743,0.11506,24.554,-1556.6408685031,-1566.2511688381,-1574.548092836,-1452.5459105291
CCC(CC#C)CC#N,3.5719,84.9,-0.2735,0.021,0.2946,1523.368,0.168573,37.367,-1971.7286593681,-1982.9171448381,-1994.179048861,-1838.8762189421
CCC(NC)C#N,4.476,65.13,-0.2442,0.0296,0.2738,926.5736,0.147817,29.577,-1569.000913276,-1578.770600897,-1588.254771923,-1458.304560622
CCC1OC1C(C)C=O,3.0179,79.47,-0.2491,-0.02,0.2291,1410.4401,0.179409,36.688,-1983.5609690721,-1995.725858546,-2007.580758574,-1843.424404174
O=C1C2C3CC4C1C2N34,1.3472,69.98,-0.2372,-0.0248,0.2124,822.2576,0.126967,24.628,-1632.5970678991,-1643.1254139011,-1652.015333904,-1522.015549392
O=CC1CCN=COC1,1.3682,74.55,-0.2497,-0.0361,0.2136,1269.8432,0.148058,30.663,-1755.348495952,-1765.9577906151,-1776.033702628,-1633.9662925371
N=C1NC2=C(O1)N=CN2,4.9362,67.09,-0.1928,0.0103,0.2031,997.9379,0.092892,25.485,-1355.152748675,-1362.632028446,-1369.742960434,-1264.094917685
CC1C2CC(=O)CC12,2.7931,70.61,-0.2386,-0.0147,0.2239,873.4052,0.154515,28.528,-1778.9453443881,-1790.3164349771,-1800.392974499,-1658.6437114711
CC1(C)C(O)CC11CN1,0.6365,81.92,-0.2354,0.069,0.3044,1163.4274,0.192644,37.657,-2029.305120154,-2042.7413428621,-2055.189238895,-1880.916811906
CC12OCC3CCC1C23,1.3876,80.77,-0.2257,0.0837,0.3094,1005.1902,0.185259,30.786,-2045.6046664291,-2059.5799193681,-2071.434819396,-1902.714592039
CC#CC1=CC2CC2C1,0.2439,96.95,-0.2053,-0.0081,0.1972,1610.8992,0.159533,32.436,-1955.724042323,-1967.1032905291,-1977.772198547,-1828.7752065691
CC(CO)C(=O)C(N)=N,2.0585,74.17,-0.2484,-0.0531,0.1953,1421.5559,0.157368,37.563,-1777.8076705711,-1788.091288063,-1798.760196081,-1650.2200306551
O=C1C2CC(N2)C1=O,5.1609,58.14,-0.2283,-0.0811,0.1472,737.6557,0.096672,23.395,-1336.3877195391,-1344.1073352571,-1351.218894754,-1248.108498401
CC#CC(=O)NC=O,6.6883,68.27,-0.2566,-0.0558,0.2008,1367.9699,0.093184,28.543,-1363.2507523201,-1369.2196179281,-1376.331177425,-1278.705837241
CC(=O)c1ccn[nH]1,2.2015,66.21,-0.2574,-0.0552,0.2022,935.1211,0.108536,25.717,-1441.602153569,-1449.553947617,-1457.258503119,-1347.527259307
N#CC1C=CCC11CC1,4.1266,80.67,-0.2629,0.0008,0.2637,1090.7889,0.148759,30.561,-1860.486373884,-1871.480331564,-1881.556243577,-1738.747117848
CCNC(=O)NCC#N,4.8635,76.21,-0.2584,0.0209,0.2793,1889.4217,0.146702,35.494,-1735.559372128,-1744.972007128,-1755.047919141,-1615.765393992
C#CC(=O)CCCO,4.038,68.81,-0.2652,-0.0564,0.2088,1500.3671,0.126978,32.089,-1569.512333111,-1577.8249448341,-1586.715492346,-1464.5495301901
OC12CC1NC=CC2=O,5.2631,72.51,-0.2177,-0.032,0.1857,970.6124,0.125579,29.847,-1639.169597165,-1648.7089889831,-1657.598908986,-1529.181074663
c1c(c([nH]n1)N)CO,2.5225,63.54,-0.2007,0.0355,0.2362,911.5074,0.121612,28.107,-1434.575307787,-1443.192888884,-1451.490440391,-1333.448467383
CN1C2CC=C(C=O)C12,3.9155,80.11,-0.2331,-0.0619,0.1712,1112.4134,0.147491,30.701,-1795.329604378,-1806.2275531811,-1816.303465194,-1672.997352337
OC1CC2C3OC1C23O,2.1318,66.29,-0.234,0.0564,0.2904,975.9594,0.136775,29.61,-1655.8243135341,-1666.3576796081,-1675.839968107,-1539.176038015
CCCC1(O)CN2CC12,2.5812,81.64,-0.2275,0.065,0.2925,1420.4402,0.193088,36.258,-2021.803250059,-2035.374387202,-2047.821655726,-1873.751286635
CC1(C#N)N2CC2C1=O,5.1483,70.6,-0.2675,-0.0535,0.214,993.2034,0.111359,30.069,-1549.492285975,-1557.694456114,-1565.991380112,-1446.8656990611
CNC(C#C)C#CC=O,2.3544,82.49,-0.2463,-0.0669,0.1795,1596.6442,0.120776,34.736,-1623.4191212651,-1631.1745049961,-1640.064424999,-1517.2107129791
CCOc1c(onn1)N,4.2552,70.45,-0.2029,-0.0174,0.1855,1352.0168,0.122776,32.086,-1508.5837192471,-1517.116586629,-1526.006506632,-1400.219190037
CCOC1CC=CCO1,1.3277,81.66,-0.2446,0.0225,0.2671,1504.3119,0.182406,33.829,-1991.9972000681,-2004.9351806301,-2016.790080658,-1850.716686263
CNC(=O)C1CC2CN12,2.2334,75.82,-0.2371,0.0271,0.2641,1227.3826,0.159865,32.384,-1803.802230896,-1815.087352752,-1825.75626077,-1675.568884219
CC1(O)C2C3C(O)C2C13,2.3021,75.33,-0.25,0.0696,0.3196,1152.5003,0.157941,33.078,-1812.3978491781,-1824.1077946271,-1834.776075136,-1683.053184062
O=C1CNC(=O)C2NC12,1.6694,66.15,-0.2497,-0.0389,0.2107,1021.7463,0.114742,27.923,-1530.697763916,-1539.404451291,-1547.701375289,-1427.459355727
OC12CC(=O)C3C1OC23,2.1159,64.61,-0.2382,-0.0283,0.2099,953.667,0.111853,27.864,-1527.4315795711,-1536.3804854201,-1544.6767819091,-1424.001153628
C1OC1C1=CC=NC=C1,2.4974,78.22,-0.2543,-0.0299,0.2245,1193.5207,0.126894,26.808,-1697.1828042151,-1706.9669245431,-1715.856217037,-1587.7935528081
CC12NC1C1CC2(C)O1,1.4522,77.58,-0.2265,0.0779,0.3044,978.2195,0.171288,32.418,-1892.7227662321,-1905.533989976,-1916.79526649,-1756.3500003161
COC(C)C1CC1C=O,3.8359,81.16,-0.2339,-0.0089,0.225,1400.2824,0.179841,36.605,-1980.4585645761,-1992.6648696441,-2004.519769672,-1840.2253632921
CCC1(CN1)C1(C)CO1,2.3621,81.4,-0.2375,0.0718,0.3093,1244.5865,0.192606,37.014,-2025.546341244,-2038.882790021,-2051.330686054,-1878.099296496
CC12CCCCC1C2O,1.2517,84.76,-0.238,0.0671,0.3052,1136.4546,0.207357,35.712,-2167.9375459791,-2182.7605635771,-2195.801455615,-2012.5631800341
CC1(O)CC2OC12,1.8127,56.28,-0.2542,0.0708,0.325,647.2123,0.123495,25.975,-1410.024018162,-1419.126036207,-1427.424215223,-1311.000587926
c1nc(no1)NCC=O,3.7033,63.84,-0.241,-0.0311,0.2099,1312.2548,0.100655,27.942,-1401.828123113,-1409.173743467,-1416.877043951,-1306.384631722
CC1=CCC2(C)CC12O,1.2679,84.46,-0.2176,0.028,0.2455,1136.6247,0.181056,36.268,-2044.2511295161,-2057.0560781701,-2068.910978198,-1902.4617059121
CNC12CC1(C)OC2=O,5.1479,72.82,-0.2305,0.0087,0.2392,1152.3963,0.145596,33.737,-1743.4490427851,-1753.616571112,-1763.692483125,-1622.185438571
CC1C2CC1(CC2)C#C,0.7288,88.9,-0.2505,0.0485,0.299,1122.4906,0.183494,33.948,-2068.898428018,-2082.3101778751,-2094.165077903,-1926.8379205261
COC(=O)C1(CO1)C#N,2.9308,64.01,-0.2983,-0.0398,0.2585,1155.9974,0.098608,30.357,-1453.4206580751,-1460.264271229,-1467.968199222,-1358.492979082
NC1=NCC(=O)C1O,1.4852,59.34,-0.2412,-0.0365,0.2047,853.9659,0.107565,27.663,-1381.469221117,-1389.255980298,-1396.9605358,-1287.041666797
CCc1ccn(c1)CC,1.9844,91.03,-0.1959,0.0487,0.2447,1574.3355,0.19461,35.883,-2132.605651734,-2146.0224216631,-2158.470317696,-1985.717089996
Cc1coc(c1N)C,1.6215,72.26,-0.1845,0.0363,0.2209,976.6706,0.141815,31.136,-1673.948655981,-1683.658730247,-1693.142273764,-1560.8031357
CC1(CN1CC#C)C=O,2.9807,79.18,-0.2413,-0.0231,0.2183,1314.0167,0.143775,35.28,-1764.786231312,-1774.6519278101,-1784.727839823,-1643.749785356
C1CC2(C1=NO)CC2,0.9086,73.57,-0.2286,0.0067,0.2353,993.0919,0.141329,29.605,-1610.361913993,-1620.531324847,-1630.014868364,-1496.955977477
CC12CC(O)C(O)C1N2,1.8496,73.96,-0.237,0.0504,0.2874,1145.5081,0.171606,34.181,-1865.4907581591,-1877.6876505921,-1888.9495546151,-1730.007800005
CC#CCCNC=O,3.5805,74.96,-0.2428,0.027,0.2698,1662.7952,0.140473,32.141,-1654.989099055,-1663.9216896701,-1673.404605678,-1545.1398835511
CC1=CCCC1(C)O,1.4261,76.49,-0.2314,0.0308,0.2622,938.3548,0.176118,33.407,-1904.2745794131,-1916.5725007951,-1927.835032327,-1771.1924706931
C1C2CC3CC12CCC3,0.2761,87.84,-0.2351,0.0777,0.3128,1005.5926,0.210738,31.114,-2216.366808072,-2232.3714251171,-2245.412317155,-2059.939482025
CC12CN3C(C13)C21CN1,2.4893,78.35,-0.2337,0.0626,0.2963,970.891,0.160016,30.624,-1803.098165798,-1815.2360723851,-1825.904980403,-1673.274083806
CC12CC(C1)C2(O)CO,2.3035,79.16,-0.2459,0.0603,0.3062,1140.6818,0.181951,35.642,-1954.1590348771,-1967.1516087221,-1979.0065087501,-1812.0903697681
CCC(C)C(C#C)C#C,0.6111,90.65,-0.26,0.0335,0.2934,1470.5696,0.178339,40.201,-2050.051195203,-2061.8571495291,-2073.712049557,-1910.258505237
CCC1CCC1C1CO1,1.6264,85.49,-0.2627,0.0825,0.3453,1379.493,0.205701,35.416,-2145.456408545,-2159.9750842781,-2173.015976316,-1991.1538279721
CC12CC1(CO2)C1CO1,2.2941,76.31,-0.2301,0.0715,0.3016,1159.7331,0.157792,32.248,-1821.91590569,-1833.4281858041,-1844.097093822,-1693.4014349811
CC12CCC1C(=N)OC2,3.1875,79.47,-0.2525,0.0264,0.2789,1075.6828,0.172495,31.819,-1937.8350157511,-1950.4975198621,-1961.759423885,-1802.0746986191
CN1CC2NC2C1C=O,3.6176,76.76,-0.2125,-0.0191,0.1934,1145.6312,0.159384,31.664,-1798.027265569,-1809.543310737,-1820.212218755,-1669.354662592
NC(=O)C(=O)COC=N,4.1657,65.19,-0.2512,-0.0812,0.17,1488.575,0.110514,32.539,-1485.0289139141,-1492.415322353,-1500.712246351,-1383.719468391
CCOCC(=O)N1CC1,2.1242,77.49,-0.2368,-0.0042,0.2325,1426.4613,0.169269,34.764,-1866.2324737971,-1877.7315762221,-1888.993480245,-1732.584979468
CC1=CN(C=N)C(=O)C1,4.9975,81.06,-0.2165,-0.0185,0.1981,1275.1967,0.135609,31.599,-1720.047349648,-1729.714125793,-1739.197041801,-1604.573143468
CC1NC11CCC1=NO,0.9678,82.06,-0.2283,-0.0034,0.2249,1324.6514,0.158117,34.232,-1768.9572836351,-1780.0798806601,-1790.748788678,-1640.4585006511
O=C1C2CC2NC11CC1,2.6559,76.25,-0.2124,-0.0119,0.2005,1005.4145,0.149229,29.922,-1795.9370330901,-1807.264825558,-1817.340110062,-1673.0017449001
CC1CC=CC1(C)C=O,2.7835,83.54,-0.2378,-0.0175,0.2203,1163.3314,0.18119,35.391,-2055.3423510911,-2068.1109042231,-2079.965804251,-1914.1735338881
C#CCC1C2CCC12,0.931,76.9,-0.2472,0.0611,0.3083,1054.1409,0.153666,29.612,-1773.0141293201,-1784.1737493761,-1794.250288898,-1653.4899800541
C1CC23CC4C(O2)C4C13,1.3122,77.2,-0.228,0.0879,0.3159,873.726,0.163017,27.004,-1890.7586630621,-1903.8629335091,-1914.531841527,-1760.2468312061
COCCOC(=O)N,2.6367,62.59,-0.2588,0.0583,0.3171,1424.5088,0.140591,31.831,-1568.5647945211,-1577.779136677,-1587.262680194,-1456.779713752
O=CC1OC2CC2O1,3.5387,57.68,-0.2546,-0.0415,0.2131,896.2433,0.105921,24.952,-1392.4782390131,-1400.586282802,-1408.290210795,-1298.635523081
CC(O)CN1CC(=O)C1,1.8431,77.48,-0.2453,-0.0322,0.2131,1609.3322,0.168709,34.974,-1868.566807277,-1880.37464413,-1891.636548153,-1733.9956197
O=CC12CC(C1)C2C#N,3.0282,74.87,-0.2639,-0.0489,0.2151,1113.7079,0.124443,28.892,-1657.1496125421,-1666.4612185931,-1675.351138596,-1548.32825678
C(COC(=O)N)NC=O,5.0156,67.42,-0.2544,0.0286,0.283,1770.4584,0.135483,33.75,-1631.667099561,-1640.582119924,-1650.065035932,-1517.980039013
CCCCN1CC1C,1.1511,83.56,-0.2193,0.0906,0.3099,1651.588,0.210699,35.66,-2065.1358840541,-2079.355865503,-2092.39738505,-1913.734905097
OC1CC2CN3C2CC13,2.8598,76.88,-0.2066,0.0704,0.2769,921.7772,0.174529,29.377,-1897.9662314361,-1911.4262994861,-1922.687576,-1760.9822717541
CC(=O)NC=O,5.6602,45.18,-0.2511,-0.0298,0.2213,600.473,0.083351,21.535,-1082.496323121,-1088.104998563,-1094.031193559,-1012.831528959
CC#CCC1C2CN1C2,1.8249,88.58,-0.2283,0.0572,0.2855,1669.8591,0.171008,32.8,-1909.9754986781,-1922.0650870721,-1933.326991095,-1776.7716532121
C(#N)C(C(=O)N)C(=O)N,4.7847,63.84,-0.2684,-0.0193,0.249,1115.2601,0.100523,32.464,-1450.778845185,-1457.4134978421,-1465.117425835,-1355.811005616
CC(O)CCOCC=O,3.0979,77.36,-0.2555,-0.0264,0.2291,2359.1422,0.177906,38.191,-1933.7003589501,-1945.297980288,-1957.152880316,-1794.589771267
CC1OC1C1CCCC1,1.7921,85.86,-0.2551,0.0801,0.3352,1483.9533,0.206602,34.823,-2166.023643529,-2180.589382437,-2193.630274475,-2012.161574274
CC12CC1C(C)(C)CO2,1.2661,84.81,-0.2237,0.0835,0.3072,1172.2534,0.204802,37.125,-2167.1475121481,-2181.7276837631,-2194.768575801,-2011.9168457641
CC(=O)C1(O)CC1O,3.4763,62.45,-0.2356,-0.026,0.2097,901.2146,0.127371,31.495,-1536.408723325,-1545.339431413,-1554.229978925,-1429.576571093
OC12CC(OCC1)C2=O,2.0922,67.7,-0.2311,-0.029,0.2021,964.3091,0.136233,30.186,-1681.0369976451,-1691.260374273,-1700.743290281,-1564.723184423
CC1(CO)C2NC(=O)C12,3.1102,72.55,-0.2455,0.0054,0.2509,1223.5577,0.146809,33.182,-1741.3004519691,-1751.745339274,-1761.821251287,-1619.160217682
CC1(COC(=O)N1C)C,5.021,74.91,-0.2428,0.059,0.3018,1111.4328,0.170468,34.773,-1915.245946769,-1927.129084702,-1938.390988725,-1779.976341675
N#CC12CC1CCCN2,4.8438,79.84,-0.2293,0.0334,0.2627,1132.218,0.162191,31.181,-1868.086135383,-1879.986216059,-1890.655124077,-1738.804848676
Cc1c(c(=O)nc[nH]1)N,7.1098,76.68,-0.2003,-0.0136,0.1867,1082.7966,0.126403,30.964,-1620.9592859851,-1630.043106269,-1638.933026272,-1511.280752929
CC12C3C1C1C3C2C1=O,3.1743,74.98,-0.2221,-0.0069,0.2152,944.295,0.136421,28.077,-1753.371842602,-1764.1342494611,-1773.617165469,-1637.0329290201
CC1(O)COCC11CC1,1.4347,77.57,-0.242,0.0647,0.3067,1065.5091,0.181859,35.185,-1980.0550762891,-1993.017529702,-2004.871802221,-1838.214824456
Cc1ccc(cn1)NC,2.9657,89.88,-0.1966,-0.0104,0.1863,1406.5463,0.160552,32.991,-1904.731405965,-1915.972602191,-1926.641510209,-1776.776673284
C1COC(=O)C(=O)C=C1,6.0762,69.44,-0.2519,-0.081,0.1709,1030.5613,0.113061,28.23,-1587.1980467671,-1595.7440918381,-1604.040388327,-1484.5658122721
OC12COC1CCCC2,2.1616,77.42,-0.2414,0.0688,0.3101,1071.8537,0.184287,32.607,-1987.1032573771,-2000.650549178,-2012.505449206,-1844.51877987
[O-]C(=O)C1[NH2+]CC2CC12,5.1944,70.87,-0.2451,0.024,0.2691,1088.9595,0.150543,29.364,-1767.758113936,-1779.028175576,-1789.104087589,-1644.884949137
NC1=NC(F)=NOC1=N,3.9584,62.55,-0.2456,-0.0701,0.1755,1035.8594,0.077788,27.122,-1207.386929355,-1213.53338001,-1220.051315993,-1123.502153744
CC(=O)NCCC1CO1,2.5985,77.22,-0.243,0.0335,0.2765,1887.136,0.169181,35.529,-1884.0474543071,-1895.294298114,-1906.556202137,-1751.442252427
CCC1(CCCC1)OC,0.9795,88.25,-0.2426,0.0819,0.3245,1308.76,0.229063,38.344,-2297.7823357681,-2313.6746287021,-2327.90151275,-2130.4746311701
c1[nH]c(c(n1)C=O)C#N,5.5103,71.88,-0.2644,-0.0823,0.1821,1111.0215,0.079299,25.902,-1365.037270443,-1371.1140675991,-1377.632003582,-1281.938763609
OC1COC2=C1C=CO2,0.6029,66.67,-0.2025,0.025,0.2275,1009.8277,0.114349,27.407,-1565.5872643161,-1574.46400663,-1582.760930628,-1462.44109995
O=C(C1CN1)C1COC1,2.8829,73.65,-0.2553,-0.0348,0.2206,1359.2244,0.148027,30.264,-1725.782781908,-1736.3726237921,-1746.448535805,-1604.690487651
CC1(CO1)C(O)C#C,1.7548,65.79,-0.2673,0.0324,0.2997,932.2422,0.12756,31.598,-1549.3190934911,-1558.220936165,-1567.1114836771,-1442.793165651
N#CC1NC2=NCCC12,3.0157,73.9,-0.2495,-0.004,0.2455,1032.0609,0.127119,27.829,-1621.008859196,-1630.673125305,-1639.563045308,-1511.176586435
CCN1CCC(=O)C1C,2.4548,82.49,-0.2082,-0.0174,0.1908,1334.6513,0.19334,36.069,-2065.521802089,-2078.9322969281,-2091.380192961,-1918.3910218771
C#CCNc1cc[nH]n1,1.5372,75.96,-0.1992,0.0297,0.2289,1258.2268,0.125611,31.012,-1611.671525276,-1620.626706215,-1629.516626218,-1503.256795346
N#CC12CC3CC1OC23,4.4752,72.73,-0.2668,0.0135,0.2803,947.5176,0.126873,26.296,-1658.715875006,-1668.8821483151,-1677.771440809,-1548.536589768
COCC1CC2CC2C1,0.7843,85.65,-0.2504,0.0846,0.335,1455.346,0.207032,34.474,-2157.211534642,-2171.9423084171,-2184.983200455,-2002.693090973
CCCN1CC1CO,2.1314,76.21,-0.216,0.0659,0.282,1301.1302,0.18752,34.293,-1878.188402774,-1890.834591651,-1902.690119188,-1739.463733126
CC12CC(COC1)O2,1.2981,66.99,-0.2317,0.0925,0.3242,809.0764,0.154975,27.629,-1704.1663518761,-1715.8248415871,-1725.901381109,-1582.9717736521
C#CC1CC=CC11CO1,1.8693,79.78,-0.2452,0.0046,0.2497,1089.8895,0.135187,31.083,-1759.6506976561,-1769.7215895971,-1779.204505605,-1644.3333687261
CN1C(CC=O)C1C#C,2.0824,79.39,-0.2324,-0.0276,0.2048,1296.23,0.143899,34.867,-1761.496829134,-1771.3148349481,-1781.390119452,-1641.006943517
CC1CCC2COC2=N1,3.5245,80.19,-0.2406,0.0287,0.2693,1154.8352,0.173425,30.982,-1929.944717585,-1942.7979844321,-1954.059888455,-1793.9522221231
CC(CC1CC1C)C#N,4.261,87.02,-0.2791,0.04,0.3191,1651.1776,0.193192,37.421,-2111.089623142,-2124.1876184991,-2136.635514532,-1964.249379597
CCCCCOC=O,4.2598,74.04,-0.2763,0.0102,0.2865,1980.8801,0.175171,33.318,-1857.616775227,-1869.1943162771,-1880.456847809,-1726.704592629
OCC1C2C3CC3C12,1.1681,70.76,-0.2076,0.0765,0.2841,974.444,0.154174,28.791,-1703.449109089,-1714.8540851641,-1724.930624686,-1583.168183969
CC(CC(=O)CO)C=O,2.1001,73.03,-0.2626,-0.0332,0.2294,1637.1702,0.155035,36.008,-1829.4824092121,-1839.816227424,-1850.485135442,-1702.994792573
COC(=N)N1CC1CO,2.3483,73.82,-0.2425,0.0261,0.2686,1248.3758,0.158878,34.215,-1744.79504959,-1755.750729221,-1766.419637239,-1616.420513388
COC=NC1CN2CC12,3.3429,79.11,-0.2314,0.0164,0.2478,1489.7958,0.158897,32.033,-1774.32562313,-1785.5925472251,-1796.260827734,-1646.2924518241
CC1=CC2NC1C21CN1,1.3756,80.93,-0.2102,0.0093,0.2195,1062.5005,0.1608,30.869,-1815.726784423,-1827.786252385,-1838.454532894,-1686.10413282
O=C1CC2C3CC2(C3)C1,2.5489,79.7,-0.2401,-0.0168,0.2233,1056.911,0.161235,28.888,-1891.3491490311,-1903.922546864,-1914.590827373,-1761.7001420501
CC12NCC3OC1C2O3,1.4735,69.86,-0.2013,0.0774,0.2786,914.1121,0.149966,28.73,-1735.163413949,-1746.722757238,-1756.798669251,-1611.56233871
OC12C3C1C1CC3C2O1,0.9353,69.14,-0.2359,0.0784,0.3143,852.0379,0.138706,26.499,-1717.3760438351,-1728.6643032361,-1738.147219244,-1600.073903938
OC1C=CCC=CC=C1,1.6518,84.08,-0.2367,-0.0098,0.2269,1148.4266,0.159912,32.621,-1908.8221371361,-1920.508237243,-1931.177145261,-1780.062937917
C1C2C=CCC=CC12,0.0926,79.87,-0.2293,0.0255,0.2548,887.9802,0.156537,27.186,-1811.248880199,-1822.973258355,-1833.049797877,-1690.7985276491
CC1=C(C=O)C(O)CN1,5.5863,80.33,-0.2126,-0.0356,0.177,1188.8011,0.147681,32.968,-1771.9818770151,-1782.323225335,-1792.399137348,-1650.161672318
CN=C1NC(O)=CN=C1,2.8825,81.45,-0.1933,-0.0418,0.1515,1246.7175,0.125361,30.691,-1595.561486719,-1604.630874296,-1613.520794299,-1486.02916326
COC1CC2OC12C=O,1.9289,70.76,-0.2532,-0.0432,0.21,1108.9687,0.133194,31.308,-1657.2669567251,-1666.8452541011,-1676.3281701091,-1542.316093051
C1OC2CC3OC1C2O3,0.5917,65.1,-0.2476,0.0841,0.3318,825.9711,0.140051,24.835,-1693.9906659321,-1705.378071755,-1714.860987763,-1576.5805944871
CC(O)C(C)OC1CC1,2.1604,82.56,-0.244,0.079,0.323,1483.2065,0.202986,39.27,-2100.7194094081,-2114.517704809,-2127.557969338,-1947.164819563
CC1=CON=C(C)C1=N,0.1069,80.25,-0.2308,-0.0474,0.1834,1138.5386,0.135841,31.56,-1685.5054892341,-1695.384363421,-1704.867279429,-1569.5443360701
CC1C2CC(C#N)N12,3.9336,68.33,-0.2501,0.0096,0.2597,845.8068,0.131354,27.418,-1567.620393476,-1577.278384495,-1586.168932007,-1460.1475545551
N=C1OC2C3C2N2C3C12,3.503,69.62,-0.2348,0.0127,0.2475,854.6273,0.115399,24.748,-1521.0585981671,-1530.674546083,-1538.971470081,-1416.853826118
CC1NC2C3OC12C=C3,1.6535,76.61,-0.2203,-0.0153,0.205,981.5072,0.147291,30.252,-1699.52655033,-1710.942194058,-1721.018106071,-1576.212246704
CC1(O)C=CCC1C#N,4.2911,76.97,-0.2637,0.0023,0.266,1093.0678,0.146881,33.546,-1819.523213873,-1829.9153904221,-1839.991302435,-1697.662221091
CC1CC(C)(CC=O)O1,3.6329,79.45,-0.2422,-0.0204,0.2218,1407.2117,0.179303,36.356,-1991.3822412481,-2003.7598562731,-2015.6147563011,-1850.9124690711
c1(n[nH]nn1)NC(=O)N,4.8142,61.63,-0.2527,-0.0261,0.2266,1220.8377,0.091708,27.544,-1254.270009272,-1260.993768207,-1268.104700195,-1164.165364453
C#CCNc1[nH]ncn1,3.7819,73.76,-0.2215,0.0175,0.239,1488.6369,0.113939,29.887,-1503.51783909,-1511.604547573,-1519.900844062,-1401.329253458
C1CC2=CCC3OC1C23,1.3075,79.91,-0.2306,0.0102,0.2407,922.9008,0.162951,27.374,-1909.0838083891,-1921.9251525651,-1932.594060583,-1778.9560120411
CC1CC1C12CC(C1)O2,1.6659,83.28,-0.2326,0.0822,0.3148,1163.3267,0.182527,32.849,-1990.1899741481,-2003.6726325221,-2015.526905041,-1848.165862178
CC1NC(C#N)C1C=O,5.3418,73.75,-0.2586,-0.0406,0.218,1210.8696,0.135022,32.077,-1686.165001193,-1695.6121491881,-1705.095065196,-1571.332109211
CNC(CO)(C=O)C#C,2.2527,75.37,-0.2325,-0.0401,0.1924,1175.5919,0.144525,36.593,-1719.2309604391,-1728.83749572,-1738.913407733,-1598.093485534
ON=C1C2CC2CC1O,0.8372,74.97,-0.2383,-0.0008,0.2375,1085.7124,0.148381,31.906,-1722.929498485,-1733.821172198,-1743.896456702,-1600.2609016201
CC1CNC11COC1=N,1.5313,76.42,-0.234,0.0169,0.2509,1115.9354,0.160256,31.945,-1800.257432555,-1811.8217959161,-1822.490703934,-1671.248484754
N=C1OC2CNC12C=O,3.2269,67.46,-0.2487,-0.0545,0.1942,1004.037,0.112616,28.236,-1491.7143948,-1500.254164781,-1508.551088779,-1388.673651946
CC1CNC2=C1C=NO2,4.1925,74.72,-0.2034,0.011,0.2145,1084.5391,0.138582,28.646,-1682.9766279641,-1693.4277903591,-1702.910706367,-1566.516605145
CC(=O)C12CC(O1)C2=O,2.4537,67.76,-0.256,-0.0405,0.2155,1048.7704,0.109283,30.072,-1533.6313684911,-1541.6653662181,-1549.9622902161,-1431.985578144
CCc1ccnc(c1)C,2.1998,89.74,-0.2443,-0.0157,0.2286,1371.8789,0.17194,33.033,-2027.239988035,-2039.3383615551,-2050.599638069,-1893.2348135761
OC1C2CC3CCC1N23,1.5998,76.45,-0.2115,0.0615,0.273,953.7096,0.174514,29.526,-1907.3186255721,-1920.594205976,-1931.85548249,-1770.745056776
CC1(O)CCC1C1CC1,1.3093,85.92,-0.2492,0.0764,0.3256,1305.796,0.204764,37.352,-2152.2573510871,-2166.664957727,-2179.705849765,-1997.767145323
CC1C(C)C(=O)C2CN12,2.4184,78.26,-0.2363,-0.0214,0.2149,1089.1351,0.171131,33.226,-1929.5167564471,-1941.8937439631,-1953.155647986,-1793.9302593081
CC1(C)COC2CN1C2,0.3566,80.95,-0.2086,0.0774,0.2859,1032.533,0.195387,33.787,-2027.637201232,-2042.0485729261,-2054.496468959,-1878.0534883391
C#CC(C#N)C1CC1,3.9205,70.89,-0.2839,0.0148,0.2987,1032.3295,0.117557,29.393,-1551.15832237,-1559.39124045,-1567.688791957,-1451.6812031271
N=C1NCCC1=O,5.6629,56.69,-0.2387,-0.0521,0.1866,668.1231,0.103416,22.866,-1281.449306589,-1289.05408816,-1296.166275166,-1195.644353438
CC(=O)CC1(CO1)C#C,2.455,74.54,-0.244,-0.0155,0.2285,1200.8243,0.131461,34.555,-1711.5044421221,-1720.545591794,-1730.0285078021,-1597.6090485861
CC(C)[NH2+]CCC([O-])=O,6.3035,79.94,-0.2466,0.0297,0.2763,1655.5437,0.19344,37.3,-2027.8016085901,-2040.8983489291,-2053.345617453,-1880.6438454911
OCC1C2C3CC3C12O,2.1709,75.04,-0.2087,0.0725,0.2811,1184.2832,0.157823,33.83,-1799.3588396671,-1810.782641012,-1821.450921521,-1670.7502426081
CCn1ncc(n1)CO,1.4565,75.82,-0.2436,0.0033,0.2468,1449.3278,0.148297,31.997,-1705.863136212,-1716.0570199171,-1726.13293193,-1585.223275944
CC1NC(C#N)C2CC12,4.624,79.66,-0.2452,0.0298,0.275,1191.1196,0.161098,31.803,-1869.589019438,-1881.3221827201,-1891.991090738,-1740.504143048
COC1CN(C=O)C=C1,3.8034,79.41,-0.2218,-0.0121,0.2098,1415.4595,0.147616,31.491,-1763.1553354211,-1773.614655433,-1783.690567446,-1641.582996779
C#CC(=O)C1(COC1)O,3.9344,68.6,-0.2565,-0.0792,0.1772,1118.1431,0.109108,32.047,-1523.7060586381,-1531.373591109,-1539.669887598,-1422.489484447
CNC1C2OC2C1C#N,5.1295,72.84,-0.2334,0.0209,0.2543,1131.2942,0.135807,30.943,-1661.822044556,-1671.579181997,-1681.061470496,-1546.453887397
CCC(C)CNC(C)=O,3.4425,87.67,-0.2402,0.0381,0.2783,1896.8646,0.215055,41.015,-2208.765164046,-2222.7134340981,-2236.347322141,-2050.302198803
O=C(CC#C)C1CCO1,1.614,74.21,-0.2377,-0.0306,0.2071,1283.9444,0.133409,32.421,-1708.7609727741,-1718.0625386811,-1727.545454689,-1595.211336697
N#CC1C2CC3CC2C13,4.1842,79.26,-0.2932,0.0278,0.321,1017.3981,0.151392,27.167,-1843.593204095,-1855.4681844111,-1865.543468915,-1720.369261765
CC(OC=N)C#CCO,2.0592,80.06,-0.2641,0.0105,0.2746,1792.8029,0.144625,36.042,-1723.4409183201,-1732.695421052,-1742.771333065,-1604.620206643
N#CC12OC3C1CCC23,4.7965,72.81,-0.2547,-0.0073,0.2474,965.9966,0.125991,27.015,-1648.54144408,-1658.485579203,-1667.374871697,-1538.655205545
CC1=NC(=O)OC(=N)O1,3.1597,63.93,-0.2956,-0.0701,0.2255,1068.2007,0.08844,27.467,-1380.2280083151,-1386.878976206,-1393.9892806851,-1290.86131408
CC(C)c1cnccn1,0.6852,84.42,-0.2422,-0.044,0.1982,1247.2922,0.160663,31.638,-1902.13038116,-1913.6633690711,-1924.332277089,-1773.881346758
OC1C=C2CCN3C1C23,2.016,77.03,-0.225,-0.0168,0.2082,928.4941,0.14983,28.735,-1756.6750499781,-1768.2877315321,-1778.363643545,-1633.3205857761
CC1(O)CC2=CCOC12,2.4232,77.73,-0.2281,0.0062,0.2344,1069.009,0.158373,32.759,-1843.815342281,-1855.4449665781,-1866.113247087,-1714.6614399011
[O-]C(=O)C1COC(=[NH2+])N1,4.9621,62.53,-0.239,0.0175,0.2566,1151.0972,0.114246,29.339,-1502.8696222931,-1511.151486075,-1519.447782564,-1400.243662888
c1cn2c(n1)NC(=O)C2,2.1104,68.49,-0.2127,-0.0123,0.2004,1026.7965,0.104615,25.537,-1499.329216515,-1507.609825279,-1515.3137532721,-1402.134347505
N#CC1NC11C2CC1N2,4.3211,75.06,-0.2515,0.007,0.2586,1109.5978,0.126042,28.042,-1565.853955641,-1575.53077193,-1584.420691933,-1456.020427862
OC1C2CC1N1CC1C2,2.517,77.37,-0.2195,0.0743,0.2938,1001.4123,0.173644,30.526,-1898.1777019691,-1911.382373856,-1922.644277879,-1761.4535310131
CC1=CC2C3C4C(C14)N23,1.7392,80.27,-0.2177,0.0185,0.2362,964.1171,0.149526,28.3,-1817.3532877511,-1829.1090413571,-1839.18495337,-1694.0458867241
CC1CC2C3CC3C2=C1,0.4231,89.41,-0.2198,0.02,0.2398,1187.3465,0.184172,31.676,-2065.6968771001,-2079.5284304781,-2091.383330506,-1923.32763518
CC1(C)NC1COC=O,5.0874,77.56,-0.2576,0.0145,0.2721,1603.2696,0.16873,35.848,-1877.4171942131,-1888.875508553,-1900.137412576,-1743.403862137
OCC1(C=O)C2CC1O2,2.4645,68.65,-0.2457,-0.0426,0.2031,1065.6252,0.135007,30.449,-1636.6570511291,-1646.756180975,-1656.239096983,-1520.769944027
CC(O)C1N2CCC12C,0.3435,82.09,-0.225,0.0715,0.2966,1267.1052,0.192843,36.994,-2024.617000415,-2038.026867745,-2050.474763778,-1876.689911282
CC1(CCC(=O)OC1)C,4.5158,78.25,-0.2568,0.013,0.2698,1212.9962,0.182545,34.825,-2022.2839219531,-2035.2576705281,-2047.112570556,-1880.4066470891
CCn1c(c(cn1)N)O,1.8864,75.34,-0.2057,0.0416,0.2473,1234.9638,0.149117,33.282,-1713.353711145,-1723.659291452,-1733.735203465,-1591.386669342
CC1C2CC11C=CCC21,0.2704,88.17,-0.2309,0.0152,0.2461,1051.5851,0.184808,31.054,-2048.215731378,-2062.2656578881,-2074.120557916,-1905.454923842
COC(C)CC(C)(C)C,1.0389,92.83,-0.2469,0.0728,0.3197,1594.8583,0.248079,44.657,-2418.69578996,-2435.066244752,-2450.47912081,-2239.8193294381
N=C1NC=NC(=O)N=C1,4.7205,69.14,-0.2632,-0.0826,0.1806,982.4026,0.091772,26.137,-1362.111823485,-1369.24346327,-1376.353767749,-1271.736094778
COC1OCC(C)C=C1,0.5998,81.5,-0.2497,0.0126,0.2623,1344.1553,0.182437,34.396,-1990.1648737881,-2003.043868504,-2014.898768532,-1848.671634432
CC1COCCOCO1,2.7267,75.7,-0.2486,0.0756,0.3242,1193.1046,0.183475,33.19,-1924.6748970031,-1937.914081885,-1949.768981913,-1782.3251078621
CC1CN1C1CCC1O,2.4262,82.74,-0.228,0.0808,0.3088,1299.1432,0.193985,35.391,-2024.7167743461,-2038.4623589911,-2050.910255024,-1876.593902405
CC(C1CO1)C(C)(C)O,0.9209,81.27,-0.2623,0.0709,0.3333,1287.5065,0.202683,40.091,-2101.2578121301,-2115.0818354001,-2128.1220999291,-1946.93452376
Cc1ccnc(c1F)F,3.4494,67.25,-0.2538,-0.0307,0.2231,1061.4946,0.100165,27.821,-1505.3790307841,-1513.055348381,-1520.758648865,-1409.6224124021
CNc1c[nH]c(c1O)N,1.6684,75.96,-0.1784,0.0503,0.2287,1266.9172,0.148776,34.924,-1708.909064898,-1718.919715975,-1728.995627988,-1587.181731533
CC12CCN1C2(C)C#C,1.9102,86.2,-0.2269,0.0437,0.2706,1126.3437,0.168604,36.115,-1931.687937587,-1943.612491114,-1954.874395137,-1796.557639491
C1CC(=O)NC(=C1)C#N,3.5329,75.69,-0.246,-0.0564,0.1896,1200.9946,0.114443,28.938,-1606.697888942,-1615.1485526451,-1623.445476643,-1504.0298864341
COC=NCC=O,4.0775,59.52,-0.2425,-0.0217,0.2208,1218.5948,0.11026,26.479,-1321.535836527,-1328.748424973,-1336.453607984,-1231.500845207
CC1(OC1C#C)C1CC1,1.9022,82.17,-0.2572,0.0223,0.2795,1278.252,0.156287,35.213,-1871.44519106,-1882.417185925,-1893.086093943,-1743.961090129
CCC1(OC1C)C(C)O,1.9608,81.47,-0.2549,0.0759,0.3308,1322.6305,0.203112,39.827,-2109.2641994611,-2123.01354916,-2136.054441198,-1955.213249997
N#CC12CNC1C1CC21,3.2355,76.07,-0.2408,0.0149,0.2557,999.4426,0.137989,28.775,-1705.577619617,-1716.181266699,-1725.664182707,-1589.064258533
O=C1NC2CC3OC1C23,4.7415,67.46,-0.2367,0.0076,0.2443,896.9625,0.127332,25.967,-1627.450239081,-1637.668595637,-1646.55851564,-1516.955316816
O=CC1C2CCC1O2,1.3726,63.69,-0.2469,-0.036,0.2108,795.6165,0.131547,25.182,-1575.627408316,-1585.689515131,-1594.579435134,-1468.1922199351
CC12CC3C1C2CC3=O,3.2252,78.84,-0.2312,-0.0074,0.2238,1079.5668,0.16033,30.409,-1918.5930797751,-1930.7385164701,-1941.407424488,-1789.2502971861
CN1C2C1C1C2OC1=O,5.2339,68.54,-0.2359,0.0114,0.2473,1011.4987,0.124227,28.008,-1595.294167885,-1605.015537313,-1613.905457316,-1485.330745743
CC1CC(O)(C=C1)C#C,1.1504,83.69,-0.2477,0.0067,0.2545,1238.8416,0.157248,35.585,-1897.9900767781,-1909.0380002321,-1919.70690825,-1769.9807508141
C1C2C1C1C2C11CCO1,1.6886,79.0,-0.2082,0.0724,0.2806,1065.1599,0.159886,29.607,-1850.4776053341,-1862.7736441891,-1873.442552207,-1721.1668257041
CCCCC(C)C(C)=O,2.4976,90.37,-0.2369,-0.0071,0.2298,2071.9032,0.225497,41.756,-2312.9567584061,-2327.6762370191,-2341.903121067,-2147.9212638971
CC(C#N)C1=CNN=N1,2.139,70.39,-0.271,-0.0162,0.2548,1183.6058,0.114133,28.814,-1528.1356446691,-1536.40558578,-1544.702509778,-1425.733705977
CCC1OC11CCC1,1.7134,75.88,-0.2536,0.0789,0.3324,1173.5121,0.176265,31.397,-1876.084992606,-1888.571166688,-1899.83369822,-1743.407627191
COC(C#C)C1CN1,2.0902,70.83,-0.2497,0.0278,0.2775,1082.0556,0.140098,31.372,-1597.9623361531,-1607.529338367,-1617.012881884,-1485.435539746
CCOC1CN=CO1,2.3203,65.45,-0.2565,0.0229,0.2794,1115.3633,0.14254,27.937,-1609.8887722071,-1620.042495336,-1629.525411344,-1496.666068319
c1c(nc2n1cn[nH]2)O,0.8174,66.04,-0.2007,0.0061,0.2068,1012.9565,0.092863,25.728,-1358.514941897,-1365.9459034751,-1373.056835463,-1267.406282678
COc1[nH]cc(n1)C#N,6.548,71.77,-0.2296,-0.0155,0.2141,1282.6866,0.102522,28.615,-1484.776655296,-1492.185654059,-1499.889582052,-1388.731382774
O=CNCC(C=O)C#C,2.6234,73.24,-0.2551,-0.0476,0.2075,1396.376,0.1215,33.33,-1623.508227543,-1631.654549381,-1640.544469384,-1516.5436709121
CC1C2C3C1CCC23C,0.1536,89.01,-0.2449,0.0974,0.3424,1154.4058,0.207432,33.962,-2213.26816863,-2228.5141272941,-2241.555019332,-2057.6660169181
CC1CC1C1COCO1,1.1841,78.27,-0.2546,0.0872,0.3417,1286.9841,0.183267,32.869,-1977.7213703181,-1990.8074430041,-2002.662343032,-1836.4904297241
CCC1C2CC2CC1=O,2.6966,81.77,-0.2361,-0.0165,0.2196,1216.9273,0.182983,33.424,-2056.2359239071,-2069.4656961541,-2081.320596182,-1914.6171827511
O=CCC1C2CN2C1=O,3.905,69.12,-0.2566,-0.0325,0.2242,1257.4408,0.122986,29.499,-1613.4335705481,-1622.469700148,-1631.358992642,-1504.9937402581
OC(C#N)C12CC1OC2,2.4254,68.29,-0.2544,0.0038,0.2582,1131.1069,0.123472,30.623,-1595.040654249,-1604.0278381471,-1612.91775815,-1486.277656824
C#CCC1(CC1)C=O,2.5204,70.75,-0.2504,-0.0257,0.2247,1007.6601,0.127812,30.47,-1616.099856289,-1625.031819395,-1633.922366907,-1510.220890228
CN(C)C(CC#C)C=O,1.5924,82.26,-0.2053,-0.0268,0.1784,1404.246,0.166661,38.048,-1896.885660938,-1907.9172691581,-1919.179173181,-1763.25008928
C1C(CO1)OC(=O)CO,1.6682,65.36,-0.2631,-0.0065,0.2566,1515.4141,0.13418,31.438,-1634.0754791031,-1643.394615262,-1652.876903761,-1519.9428871651
ON=C1C=CC2CC1C2,1.1623,82.92,-0.22,-0.0311,0.1889,1101.5439,0.150218,29.551,-1776.188697351,-1787.669602015,-1797.745514028,-1652.9867178361
O=C1CCC11C2CCN12,1.9055,77.52,-0.2402,-0.0312,0.2091,1039.1092,0.147846,29.799,-1776.3267493311,-1787.4694266441,-1797.544711148,-1653.828207405
CCC12CN3CC1C23C,1.7714,86.11,-0.2157,0.0853,0.3009,1187.889,0.194299,34.382,-2064.060961137,-2078.0224088781,-2090.470304911,-1915.6688878351
CC(O)C(=O)CCC#N,1.9523,73.55,-0.2783,-0.0451,0.2332,1718.4154,0.144909,35.218,-1774.4084543181,-1784.055777684,-1794.131689697,-1654.123136635
OCC1(OCC1O)C#N,4.545,65.39,-0.2711,-0.0056,0.2655,1097.657,0.122889,32.443,-1558.6281895061,-1567.168586996,-1576.058506999,-1450.001989043
CCC(CN1CC1)C#N,4.9442,84.14,-0.2462,0.0377,0.2839,1571.9264,0.181824,35.675,-1982.818625925,-1995.223223837,-2007.078123865,-1842.27857274
CC1C2C3C2C2C3C12,0.0377,72.82,-0.2163,0.0909,0.3072,755.3308,0.156021,25.774,-1788.782802981,-1800.9709102881,-1811.046822301,-1667.5618693791
CC12CC1OC(=N)OC2,4.6431,73.81,-0.2405,0.0458,0.2863,1097.2275,0.148192,30.991,-1751.2207417501,-1762.180186435,-1772.256098448,-1628.5138668361
C1C2COC3=NC=C1N23,4.2539,69.93,-0.2031,-0.028,0.1751,820.8037,0.115938,24.197,-1521.745093013,-1531.32903797,-1539.625334459,-1417.559773743
CC1=CCCC(O)CC1,1.203,88.15,-0.2274,0.027,0.2544,1386.1569,0.206707,36.511,-2177.0960398341,-2191.6724463951,-2204.713338433,-2022.2450163951
CCC(C)C1NC1CO,2.2067,86.05,-0.246,0.0721,0.3181,1703.0832,0.216481,39.603,-2162.677765541,-2177.1820085671,-2190.815269101,-2002.7426641841
c1cc(cc(c1)F)C=O,2.0926,74.6,-0.2597,-0.0697,0.19,1220.6884,0.101457,26.816,-1581.9696417791,-1589.9622239121,-1597.666151905,-1485.944449545
CC12CC(C#C)C1O2,2.1884,71.39,-0.2452,0.0464,0.2916,987.3282,0.128398,29.431,-1595.5884696061,-1604.9358436701,-1613.826391182,-1488.7883203331
CNc1cnc(o1)N,2.6589,64.87,-0.2012,0.0295,0.2307,1006.265,0.120324,28.177,-1443.177828668,-1451.652337713,-1459.94988922,-1342.459496623
NC(=O)N1CC1C#C,3.5054,64.78,-0.2498,0.0261,0.276,905.3434,0.106117,29.188,-1395.222963379,-1402.667730155,-1410.371658148,-1301.599248088
C#Cc1cc(ccn1)F,0.9337,77.78,-0.2528,-0.0488,0.204,1173.3263,0.089335,27.156,-1486.096934232,-1493.1990810941,-1500.310013082,-1396.612268305
OC1C=CCC11CN1,1.6304,68.96,-0.2374,0.0078,0.2452,858.7239,0.143675,27.959,-1637.218044175,-1647.834868946,-1657.3184124629,-1523.2743324461
C1C2CC3C=CCC1C23,0.2996,86.17,-0.231,0.0299,0.2609,983.6242,0.186677,29.228,-2085.002818994,-2099.3765401481,-2111.231440176,-1942.0173632361
CC(C)C(C)(O)C(C)=O,1.716,81.44,-0.2323,-0.0137,0.2187,1264.3201,0.20098,42.23,-2131.5759094651,-2144.8270170181,-2157.867909056,-1977.9911991881
CC1CCC2=CNC=C12,1.5463,85.9,-0.1965,0.0454,0.2419,1155.0387,0.174328,31.518,-2010.291597454,-2023.1348241571,-2034.39672818,-1874.4170736841
CCC1(C)CC(=O)CO1,2.1539,78.49,-0.2411,-0.0223,0.2188,1296.0747,0.180625,35.766,-2009.5385866541,-2022.2619591381,-2034.116859166,-1868.1055881621
C1C2OC11CCCOC21,1.9742,74.6,-0.2328,0.0758,0.3086,972.5696,0.161417,28.67,-1817.7297931511,-1830.3471166141,-1841.016024632,-1687.5379908851
CC1=CCC2C(C#N)C12,4.1012,81.35,-0.2373,0.007,0.2443,1057.177,0.148606,30.927,-1867.7190426181,-1878.6339341641,-1888.709846177,-1745.5800633491
CCC(C)C1CC1(C)C,0.0532,96.99,-0.2543,0.0817,0.3361,1668.1823,0.24972,43.167,-2471.2320984581,-2488.0135716451,-2503.426447703,-2291.5492888711
CC(=NO)C(C=O)C=O,3.1735,70.13,-0.2504,-0.0459,0.2046,1285.2142,0.11929,34.166,-1557.0989500731,-1564.9547352441,-1573.844655247,-1449.978143701
NC1(CC1)C(=O)OC=N,0.4823,73.11,-0.2488,-0.0251,0.2238,1340.7616,0.13521,33.033,-1647.728819925,-1657.084979115,-1666.567267614,-1532.718342896
C1C(CO1)OCC=O,1.5903,62.04,-0.2572,-0.035,0.2222,1357.841,0.12784,28.006,-1512.912903838,-1521.8103539491,-1530.7009014611,-1407.599950895
C(C1CO1)N1C=NN=C1,7.0569,69.74,-0.2482,0.0165,0.2648,1291.7654,0.12591,27.394,-1566.241128694,-1575.655646221,-1584.545566224,-1457.2145774891
CCC1(O)CC(O)C1=O,1.9317,71.93,-0.2374,-0.0355,0.2019,1238.5413,0.156018,36.48,-1810.7964462101,-1821.3731104051,-1832.0420184231,-1682.940859951
CC(C)n1ccoc1=O,4.4474,72.74,-0.2119,0.0251,0.237,1123.1938,0.147547,32.257,-1788.2625980201,-1798.8461648141,-1808.922076827,-1666.125501278
OC(C#N)C#CC#C,3.3977,72.68,-0.2726,-0.0533,0.2193,1299.8375,0.069748,28.405,-1236.386630281,-1241.0301968811,-1246.955764368,-1163.498949895
CC1N2C3C2C1(O)C3=O,1.1476,68.17,-0.2392,-0.0116,0.2276,922.7594,0.12324,29.929,-1594.609555566,-1603.9738723731,-1612.863792376,-1484.8682716101
OC1=CNC(=O)C(=N)O1,4.6787,65.8,-0.2077,-0.0441,0.1636,1069.0523,0.089018,29.057,-1361.1165942111,-1367.608174816,-1374.719106804,-1271.890461992
CC12COC3(C)CN1C23,0.6671,78.1,-0.2278,0.0847,0.3125,1043.231,0.171019,32.324,-1905.4028405951,-1918.134370696,-1929.396274719,-1769.119808466
OC1C2OC3C2C1C3=O,3.5538,64.21,-0.2423,-0.0394,0.2029,875.8706,0.113228,26.565,-1531.9552919521,-1541.062957578,-1549.359881576,-1428.5192184281
CCC1C(C)C1CC#C,0.7897,91.96,-0.2535,0.0588,0.3123,1590.1532,0.203386,39.554,-2190.2768663791,-2203.9440123991,-2216.984904437,-2037.3560606241
CC(O)C1=CC(C)=CN1,0.6962,83.61,-0.196,0.0403,0.2363,1438.3554,0.170809,35.69,-1955.530142042,-1967.28464063,-1978.546544653,-1821.044923198
C#CC1CC1CC1CO1,1.171,82.82,-0.2441,0.0468,0.291,1556.818,0.157501,33.875,-1868.8008681341,-1879.9410354111,-1890.609943429,-1741.4171686431
OCCC(=N)OCC#C,1.5446,76.78,-0.2608,0.0211,0.2819,1939.6031,0.144401,36.02,-1722.644609399,-1732.114347718,-1742.189632222,-1602.5732722851
CN1CC2(CO2)C1C#C,2.4056,79.68,-0.2253,0.0293,0.2546,1185.0797,0.144993,33.352,-1743.103285326,-1753.4973444021,-1763.573256415,-1621.318221133
OCC1C2NC1C2C#N,3.9362,73.61,-0.2587,0.0103,0.269,1239.7365,0.136915,30.463,-1644.015849172,-1653.986967182,-1663.46988319,-1528.409866102
CCC(N1CC1)C(C)=O,2.4481,82.92,-0.2371,-0.0096,0.2274,1334.1043,0.191434,37.601,-2045.551328164,-2058.5125265591,-2070.959795083,-1898.6803366781
OC12CC1C(C=C2)C#N,5.381,73.98,-0.2561,-0.0104,0.2457,1112.5303,0.124661,30.146,-1676.9217936231,-1686.2553624891,-1695.144654983,-1567.6392187461
CC1=CC2CN2CC1=O,2.8154,80.28,-0.2202,-0.0537,0.1666,1092.83,0.148354,30.715,-1807.032647228,-1817.9946019491,-1828.070513962,-1684.600621256
CC(CC=O)C(O)CO,1.3105,75.76,-0.2523,-0.0264,0.2259,1708.0639,0.179089,38.469,-1937.4880032741,-1949.290820055,-1961.1457200831,-1797.742376483
N=C1C=CN=CN1C=O,2.8629,73.34,-0.24,-0.0801,0.1598,1051.3633,0.10339,26.641,-1488.184656675,-1496.107585309,-1503.810885793,-1391.555800783
C1C(CN1CC=O)C#N,3.0543,75.15,-0.2519,-0.0385,0.2134,1619.1986,0.134891,31.075,-1683.068244278,-1692.5900658441,-1702.072981852,-1568.5177313461
CC12CCN1C2C=O,2.2228,70.19,-0.2404,-0.0353,0.2051,867.7952,0.141408,28.704,-1629.200989191,-1639.470173976,-1648.953089984,-1515.4097621491
CC#CC1(C)CC1C=O,3.3063,87.38,-0.2356,-0.0169,0.2187,1496.0046,0.155846,36.249,-1902.3412241841,-1912.7183405171,-1923.387248535,-1776.1642245001
N=C1OC(CC=C1)C#N,4.2617,73.85,-0.2675,-0.05,0.2175,1028.0631,0.114183,28.306,-1582.3329694901,-1590.907879975,-1599.204803973,-1479.55327038
CCC(O)C1(O)CC1C,2.0289,82.16,-0.2508,0.0638,0.3146,1405.9995,0.203058,40.384,-2106.9173158011,-2120.593874456,-2133.634766494,-1952.947942507
CC(C)(C)CC(=O)NC,3.2986,87.17,-0.2395,0.0331,0.2726,1538.0239,0.21472,41.765,-2207.971365161,-2222.057059684,-2235.690947727,-2048.46547996
NC(=O)N1CC1CC=O,5.5369,70.58,-0.2401,-0.0174,0.2227,1327.4,0.134757,32.868,-1650.176105025,-1659.492103639,-1668.975019647,-1535.387138673
CC1CC1(C)C=O,2.7741,65.58,-0.2468,-0.0195,0.2272,798.3756,0.146188,28.993,-1619.3196049681,-1629.3296285361,-1638.813799562,-1508.4356271231
CC12C=CC3C=CC1C23,0.245,84.68,-0.2157,0.0143,0.2301,948.1881,0.161296,29.636,-1965.6882577341,-1978.1825894331,-1988.851497451,-1835.9953251231
C#CC1(NC1C#N)C#C,4.439,77.25,-0.2685,-0.025,0.2435,1141.9435,0.086398,31.746,-1428.576949256,-1434.6750817181,-1441.786013706,-1340.0329193201
Cc1cc2c(o1)OCO2,0.7872,69.36,-0.178,0.0213,0.1993,1120.1596,0.113013,27.793,-1554.8675280691,-1563.474441513,-1571.7713655111,-1451.9861725011
OC1C2CC1(O)C21CC1,1.813,76.29,-0.2522,0.0713,0.3234,1069.9651,0.158396,33.47,-1815.1080605491,-1826.724507157,-1837.3934151751,-1685.873837017
CC1(O)CCN=COC1,1.5237,75.37,-0.2507,0.0043,0.255,1108.3385,0.171316,34.061,-1880.334483554,-1892.5978919411,-1903.859795964,-1744.5271032471
CC1CC2OCC1C2O,0.9951,76.66,-0.2344,0.0668,0.3012,1040.1786,0.184735,32.498,-1992.6391417751,-2006.253577039,-2018.108477067,-1849.882099293
C(=O)NC(=N)C#CC#N,2.3312,80.52,-0.2732,-0.0995,0.1738,1770.5114,0.077031,29.272,-1328.418355239,-1333.603462106,-1340.121398089,-1246.972707111
CCn1c(cc(n1)N)C,1.9497,84.06,-0.1905,0.0363,0.2268,1308.7311,0.171732,35.407,-1900.991452325,-1912.701397774,-1923.963301797,-1766.283467786
CCC(C)C1CCO1,1.5114,78.13,-0.2404,0.0808,0.3212,1220.7388,0.199601,33.803,-2007.6171540961,-2021.302497877,-2033.75039391,-1862.430396766
CC1OC23CC12OCC3,0.7341,73.98,-0.2255,0.056,0.2815,1017.8518,0.1593,30.846,-1825.7223752841,-1837.734780071,-1848.403688089,-1696.253463386
C(=N)N(C(=N)N)C(=O)N,0.8909,70.06,-0.2432,-0.0105,0.2327,1135.1498,0.125758,33.396,-1512.41591671,-1520.971374416,-1529.861294419,-1402.962031876
C1CC=CC=CC#CC1,1.1505,93.38,-0.2077,-0.0358,0.1719,1157.2212,0.161512,31.568,-1950.4046485301,-1962.2294281261,-1972.897708635,-1821.730790535
OC1CC2(CC2)C1C#N,3.7048,76.26,-0.2771,0.021,0.2981,1148.2482,0.14741,32.438,-1793.3366357941,-1803.9672657631,-1814.043177776,-1671.3903017881
O=CC1CCC1N1CC1,3.4213,80.48,-0.2345,-0.0131,0.2214,1262.3252,0.170302,32.552,-1902.3493818011,-1914.574512139,-1925.836416162,-1767.7530938641
CCCCC(C)(C)C,0.0303,89.15,-0.296,0.0764,0.3724,1595.5845,0.244064,40.802,-2331.407405533,-2347.6078053861,-2362.428312948,-2160.4331658481
OCCC12COC1CO2,0.9191,71.24,-0.2462,0.0529,0.2991,1335.5372,0.158318,32.226,-1776.8074212251,-1788.147763873,-1798.816671891,-1648.5069310851
NC(=O)C1COC=N1,2.0915,57.99,-0.2427,0.0083,0.251,875.2502,0.109159,25.707,-1393.831148417,-1401.797375172,-1409.501930674,-1299.711073507
C#Cc1c(nccn1)F,1.0334,74.64,-0.2574,-0.0737,0.1837,1028.8597,0.077565,26.074,-1367.887416321,-1374.184469136,-1380.702405119,-1284.739963785
CC1OCC2C(C=O)C12,3.6974,76.31,-0.2389,-0.0191,0.2198,1116.0217,0.159464,31.461,-1865.1098601961,-1876.790940231,-1887.459848249,-1736.282890005
CC1OC1(CO)CC#N,3.5184,72.08,-0.2793,0.0255,0.3049,1276.4413,0.14546,34.762,-1747.3264208961,-1757.1983924841,-1767.274304497,-1626.32762548
COC1=NC2CC3C2N13,1.1387,72.3,-0.2363,0.0234,0.2597,1033.1627,0.137929,27.651,-1663.456705501,-1674.109298285,-1683.592214293,-1546.776427023
COC1C2CC1C2,1.0355,64.97,-0.2488,0.098,0.3468,749.8514,0.14931,24.628,-1573.453089631,-1584.489717923,-1593.973888949,-1461.546272116
CN1C(=N)CNCC1=O,2.5765,75.04,-0.2322,-0.0127,0.2195,1111.0873,0.150501,31.196,-1729.72228341,-1740.463982472,-1750.539894485,-1607.109534846
O=CCC1CCO1,3.6035,57.95,-0.2459,-0.0229,0.223,913.251,0.124044,24.586,-1428.1546356991,-1436.909013758,-1445.207192774,-1330.7589638091
C1=CC(=O)NC1=O,1.4624,50.36,-0.2714,-0.0965,0.1749,633.9726,0.068352,19.81,-1121.6095866,-1127.104055404,-1132.437254395,-1055.191524004
CC1OC2CC1C2C=O,1.4303,76.41,-0.2459,-0.0303,0.2156,1134.5992,0.159335,30.882,-1854.1171575341,-1865.9745675981,-1876.643475616,-1725.0918944991
CC1C2OC1C(C=O)=C2,3.5246,76.64,-0.2521,-0.0699,0.1822,1167.9898,0.135498,29.602,-1715.833626713,-1726.075201102,-1735.55811711,-1600.016800619
CC(O)C1=NC=C(N)N1,3.0557,76.0,-0.2004,0.0322,0.2326,1354.2011,0.14864,34.061,-1725.01596591,-1735.1740816021,-1745.249993615,-1603.742949061
CCC12C3CC1C1C3N21,1.666,80.77,-0.2248,0.0835,0.3083,1017.9029,0.172371,29.964,-1931.189067932,-1944.3071435771,-1955.5690476,-1795.1708446011
CN1CC2CC3C1CN23,1.3629,81.33,-0.2037,0.0839,0.2876,971.3405,0.186116,29.751,-1954.0724386351,-1968.325050552,-1980.17995058,-1810.489594309
CC1(CN1)C#CC#N,6.1679,77.76,-0.268,-0.0421,0.2258,1288.0466,0.106841,28.405,-1441.155367161,-1448.5963688831,-1456.300924385,-1347.925100013
OC1C2C3C2C(=O)C13,3.7084,60.64,-0.2362,0.0078,0.2441,735.3346,0.107451,24.765,-1438.0855931331,-1446.5475519981,-1454.2521075,-1343.486728856
C1OC2CC3CCC12O3,2.3661,73.35,-0.25,0.0665,0.3165,924.4721,0.162577,27.701,-1851.5795111381,-1864.344926725,-1875.013834743,-1721.2772672881
CC#CC1C(C)OC1C,1.7752,87.75,-0.243,0.0481,0.2911,1441.7101,0.179649,37.233,-2021.613114832,-2033.5702988271,-2045.425198855,-1883.3804122401
[O-]C(=O)C1CC2[NH2+]C2C1,6.9169,70.62,-0.2381,0.0368,0.275,1049.9794,0.150613,28.853,-1771.5401106791,-1782.9406941911,-1793.015978695,-1648.4372775861
CC1(O)CC1OCCO,1.6487,76.05,-0.2438,0.0729,0.3167,1489.6636,0.179528,38.072,-1915.6211971511,-1927.7942442421,-1939.6491442701,-1774.877203541
OC12CC1(OC2)C1CC1,1.9529,76.66,-0.2203,0.0716,0.2918,1147.6193,0.158289,32.713,-1821.337342392,-1832.924296077,-1843.593204095,-1692.629598911
CC1NC(=O)C1C#C,3.8206,68.26,-0.2442,0.0254,0.2696,926.2977,0.117416,29.579,-1520.261034228,-1528.517170141,-1536.814094139,-1420.318303307
C1C2CC1C1NC1C=C2,1.3367,83.24,-0.2306,0.0119,0.2426,965.4841,0.175399,29.084,-1958.030765407,-1971.5335040691,-1982.794780583,-1821.3134970501
CCC(C)(O)C#CC#C,1.0889,94.83,-0.246,-0.0204,0.2255,1723.539,0.154945,39.317,-1882.9311157961,-1893.0886039791,-1903.756884488,-1756.0061253841
CC1C(C(O)C=O)N1C,2.8061,77.42,-0.2267,-0.0404,0.1863,1332.1812,0.167717,36.475,-1856.0473752181,-1867.415955771,-1878.6778597941,-1721.86587073
CCC12OC1CC2=O,2.6308,65.23,-0.2412,-0.0252,0.216,912.4166,0.128755,28.397,-1575.953712996,-1585.287909371,-1594.178456883,-1469.303538374
OC12CCC1=CC(=O)C2,2.8522,76.39,-0.238,-0.0478,0.1902,1067.6518,0.135972,30.382,-1740.1157149771,-1750.3968224331,-1759.879738441,-1624.095575967
C1C2CCC3(CCC3)C12,0.1338,88.41,-0.2563,0.0869,0.3432,1154.1101,0.208688,32.566,-2212.404088737,-2227.9142286901,-2240.955120728,-2056.813859696
C1C2NC2C11CC2NC12,2.7817,79.22,-0.2225,0.0828,0.3052,1071.7554,0.161285,29.422,-1801.650502535,-1814.0337651411,-1824.702673159,-1671.791907548
CCCC(=O)NCCC,3.2788,88.69,-0.2392,0.0381,0.2773,2288.2858,0.215736,40.29,-2209.314234421,-2223.331530463,-2236.9654185061,-2051.178828876
CC1C2OCOC1C2=O,1.7593,68.05,-0.2426,-0.0385,0.2041,951.5084,0.136279,29.345,-1674.3276714171,-1684.637016778,-1694.119932786,-1558.000680506
CC1(C(N)C1[NH3+])C([O-])=O,13.7132,74.48,-0.1722,-0.0022,0.1701,1181.1329,0.159001,34.924,-1734.3576923931,-1745.3660827801,-1756.034990798,-1605.72022992
OC1C=CC=CC2OC12,1.6513,77.11,-0.2281,-0.0456,0.1825,1046.972,0.137384,29.58,-1724.3119008121,-1734.663289276,-1744.146205284,-1608.491937173
CC(C)(C(=O)OC)NC,2.2294,79.23,-0.2186,0.0165,0.2351,1358.663,0.191042,40.05,-2015.978084012,-2028.4272350631,-2040.8745035871,-1869.0932873281
CC1C2CC(C2)C1(C)C,0.0488,91.28,-0.2827,0.0813,0.364,1122.4623,0.230283,37.012,-2341.067279079,-2357.6636371111,-2371.890521159,-2172.3621119381
OC12C=CCC3C1CC23,1.4726,79.97,-0.2311,0.0144,0.2455,963.6208,0.161434,29.699,-1890.0621280721,-1902.587835221,-1913.256743239,-1760.0912089741
CC12CC(C1)(OC2)C#C,2.0571,82.78,-0.2376,0.0341,0.2716,1160.6577,0.158451,33.039,-1881.9070211081,-1893.6452044621,-1904.31411248,-1752.8353224071
C1C23CCCC12COC3,1.7402,80.74,-0.244,0.0841,0.3281,1026.344,0.18633,30.084,-2043.6342881691,-2057.7996763351,-2069.654576363,-1900.5164280121
CCCC1CCC1,0.097,75.09,-0.2835,0.0895,0.373,1149.1136,0.195237,30.042,-1916.102496554,-1929.631590594,-1941.487118131,-1779.151794849
O=CC1CC1C1COC1,2.8807,77.23,-0.2511,-0.0239,0.2272,1442.2327,0.158525,31.587,-1842.7535970531,-1854.0838995571,-1864.752807575,-1715.290831428
OCC12CC(N1)C21CO1,1.3585,72.36,-0.2455,0.0573,0.3027,1110.7175,0.147384,31.226,-1680.3655630151,-1691.235273913,-1701.311185926,-1557.9410671511
CCC12C3C4C3C1(C)C24,0.2701,86.21,-0.2122,0.0874,0.2996,1146.7202,0.181084,33.83,-2028.6261554161,-2041.8490250641,-2053.703925092,-1887.048202345
CC1=CC2(O)CN3C1C23,2.488,76.8,-0.2239,0.0026,0.2265,1029.8624,0.147674,30.996,-1772.9331806591,-1784.120411111,-1794.196323124,-1649.888705903
COCC(=N[O-])C(N)=[NH2+],5.7409,76.22,-0.181,-0.0372,0.1439,1255.5843,0.145121,35.501,-1622.3736912711,-1632.286450944,-1642.362362957,-1500.26734247
N=COC1CC2COC12,4.0182,73.8,-0.2455,0.0267,0.2722,1168.496,0.147832,29.784,-1719.719162441,-1730.560635434,-1740.635919938,-1598.34072408
CC12CC=CC1OC2=N,2.6462,77.1,-0.2548,-0.0032,0.2515,995.5978,0.14872,30.306,-1812.8440080771,-1823.9728801921,-1834.048792205,-1690.0932075331
O=CC1CN2C=NC=C12,3.0996,72.89,-0.2269,-0.039,0.1879,1093.0636,0.11433,26.337,-1566.24363873,-1575.011821987,-1583.308745985,-1463.562458533
CC1OC2C(C)(O)C12C,1.7998,78.59,-0.2251,0.0732,0.2983,1120.5972,0.179934,37.019,-1966.3509072381,-1978.980153372,-1990.8350534,-1824.4730048651
COCC(C)NC(C)=O,3.799,81.38,-0.2361,0.0411,0.2772,1669.5116,0.191363,39.125,-2021.4656502171,-2033.8275775171,-2046.274846041,-1875.924350302
CC(=N)OC1CNC1=O,5.1018,70.86,-0.248,0.01,0.258,1277.5423,0.135199,32.091,-1653.056998844,-1662.485321569,-1671.967610068,-1537.985025933
CC1C2C(=O)CC12CO,4.7509,77.12,-0.2337,-0.0045,0.2292,1203.2982,0.157679,34.083,-1854.6543052381,-1865.796355042,-1876.46526306,-1726.430998705
OCC1CC2(O)COC12,1.2923,71.1,-0.243,0.0599,0.3029,1221.89,0.158174,33.336,-1780.5404722661,-1791.8375167931,-1802.506424811,-1652.0410617731
CC(CC#C)C(O)CO,1.8051,80.76,-0.2558,0.0478,0.3036,1664.6925,0.179374,39.622,-1963.5020163781,-1975.3688390771,-1987.223739105,-1823.2857578371
C1CC2(C1)C1OC=NC21,1.6303,75.21,-0.2359,0.0171,0.253,1046.0465,0.149518,28.203,-1788.8493189351,-1800.287552987,-1810.363465,-1666.19327225
CC#CC1=CCOC1=N,2.9075,87.33,-0.2321,-0.041,0.1911,1469.4734,0.124017,30.819,-1679.82904282,-1688.5451428301,-1697.435062833,-1572.562026851
CC(O)C1OC1C1CN1,0.8052,75.22,-0.2453,0.0673,0.3126,1331.1958,0.169812,34.933,-1840.8428321481,-1852.633098749,-1863.895002772,-1706.2622319361
CC1COCC(C)(C)O1,0.2353,82.06,-0.2304,0.0852,0.3156,1222.8162,0.204738,37.429,-2122.1595094111,-2136.574646159,-2149.615538197,-1966.931353063
COC1C(CO)CC1=O,1.8529,72.84,-0.2268,-0.025,0.2018,1314.2401,0.156566,34.83,-1800.6797461121,-1811.3762645261,-1822.045172544,-1673.0858311061
CC(CC(C)C#C)C=O,2.8902,85.32,-0.246,-0.0197,0.2263,1548.7538,0.1784,38.938,-2028.2433749261,-2040.0060311311,-2051.860931159,-1889.0091679701
CC(C#CC=O)N1CC1,4.1425,85.1,-0.2495,-0.0601,0.1894,1699.8403,0.144851,33.992,-1764.8602773741,-1774.6676155351,-1784.743527548,-1644.9094219881
Cc1cc(n[nH]1)CO,1.6867,68.15,-0.229,0.0266,0.2555,1091.0913,0.131291,28.991,-1552.9009148631,-1561.9408095171,-1570.831357029,-1446.585830047
COC1C(C)COC1=N,2.0829,76.98,-0.2512,0.0179,0.2692,1184.2982,0.171032,33.91,-1883.7167570641,-1895.6639009151,-1906.925804938,-1748.615324382
CC1(O)C2C3CCC1N23,2.8033,76.79,-0.2279,0.071,0.2989,987.8279,0.171956,32.092,-1907.5457838301,-1920.367675227,-1931.62957925,-1771.192470693
CC1C2OC3C2OCC13,1.2094,72.92,-0.2456,0.0781,0.3237,940.4045,0.162007,28.193,-1849.593445153,-1862.2314764131,-1872.900384431,-1719.422978193
CC12CCC=CC1C2O,1.3057,83.53,-0.2309,0.0146,0.2455,1063.9218,0.183678,34.075,-2041.1694328171,-2054.5196867921,-2066.37458682,-1898.7801106091
CC1=NCC2(C)CC2O1,1.6288,80.39,-0.2356,0.0339,0.2695,1185.7012,0.17087,33.414,-1935.371415417,-1947.6699643081,-1958.931868331,-1799.925480294
CCC12CC1N=CO2,1.8284,67.52,-0.2416,0.0182,0.2598,903.2128,0.142995,27.508,-1653.1868932071,-1663.769832492,-1673.253376009,-1539.1754105061
C1CCCC(=O)CCC1,2.7149,84.67,-0.2332,-0.009,0.2242,1196.4904,0.208228,34.432,-2188.518586161,-2203.4947159551,-2216.535607993,-2033.2778796331
C1C2C3CC4OC2C4C13,1.7964,76.36,-0.2318,0.0935,0.3253,836.1784,0.164415,25.286,-1903.7970450641,-1917.1924796871,-1927.860760196,-1773.0630750221
CC1C2C3CC3OC12C,1.2226,81.55,-0.2304,0.0784,0.3089,1059.1459,0.182771,33.497,-2018.9675368881,-2032.4068971411,-2044.261797169,-1876.5593894101
C#Cc1c(c(n[nH]1)O)N,1.4476,76.43,-0.1924,-0.0107,0.1817,1154.4972,0.100822,32.554,-1443.990452823,-1450.878619116,-1458.582547109,-1348.050601813
OC1(CC1)C1COC1=N,2.0277,72.22,-0.2469,0.0244,0.2712,1114.6315,0.146629,32.608,-1734.797576202,-1745.293919245,-1755.369203749,-1612.8681849391
c1c(c(nc(n1)N)O)N,1.0537,74.01,-0.1883,-0.0108,0.1775,1116.4808,0.115605,30.8,-1514.698794452,-1523.088589782,-1531.38551378,-1410.991009531
CC1OC2COC1C2,1.2458,66.44,-0.2388,0.0918,0.3306,774.841,0.156099,26.51,-1715.762090687,-1727.648366165,-1737.724905687,-1594.419420339
CC1C2C3CC1C23,0.2579,66.76,-0.2433,0.0989,0.3422,636.57,0.150143,23.884,-1633.602964826,-1645.030531225,-1654.514702251,-1521.204807764
CC1C(OCC1=O)C=O,2.1375,68.27,-0.2512,-0.0461,0.2051,1128.1282,0.133721,31.389,-1702.8780758991,-1712.4199777531,-1721.9028937611,-1588.234064126
O=C1CC(O1)C1CC1,4.348,65.6,-0.2697,0.0144,0.2841,1096.9899,0.130801,26.803,-1596.706690644,-1606.3866444781,-1615.27719199,-1489.818690111
CC12CC1C1C2N1C=O,3.9043,79.14,-0.2269,0.0049,0.2318,1238.6499,0.14625,31.309,-1761.4265481261,-1772.301279096,-1782.377191109,-1639.0478604191
OC1=NC(=N)C(O)=CN1,4.0015,69.34,-0.2027,-0.0066,0.1961,1083.8779,0.103708,28.605,-1439.937999701,-1447.814492669,-1455.518420662,-1342.716147804
CC1COC1C(=O)C#N,3.8632,69.91,-0.2732,-0.0915,0.1817,1147.6797,0.122504,31.105,-1621.2586077781,-1629.8134379751,-1638.702730469,-1513.540412838
C1N=COC11CN=CO1,0.2471,64.6,-0.266,0.0022,0.2682,975.2196,0.114949,25.606,-1533.824013754,-1542.922266745,-1551.219190743,-1430.214747746
c1c(c2c(o1)CCN2)N,0.9755,75.54,-0.1809,0.0343,0.2152,1097.2043,0.139441,29.695,-1692.393655527,-1702.698608325,-1712.181524333,-1575.993246063
Cc1c(ncn1C=O)N,3.5996,76.39,-0.2007,-0.0442,0.1565,1191.3013,0.125098,31.248,-1615.932938895,-1624.726850021,-1633.616770024,-1506.683621995
OC1C2C3C(C#C)C1N23,1.7781,72.89,-0.2615,0.0237,0.2852,962.8583,0.124738,29.188,-1613.7862306061,-1623.4235138281,-1632.313433831,-1504.049966722
CCC(=O)C1NC1(C)C,3.8078,84.8,-0.2352,-0.0138,0.2214,1519.0583,0.191364,38.519,-2056.628117032,-2069.547899833,-2081.995168357,-1909.496081802
C1CN(C1)CC=O,2.9381,62.21,-0.2278,-0.0238,0.204,935.2086,0.136017,25.312,-1486.7897041681,-1496.448322696,-1505.339497717,-1382.29565047
OCC1(O)CC2CCC12,0.8751,77.36,-0.2446,0.0634,0.308,1199.3059,0.182289,34.659,-1964.4031193021,-1977.33105972,-1989.185332239,-1823.248734806
c1coc(n1)C(F)(F)F,2.9488,49.26,-0.2716,-0.0306,0.241,1006.6382,0.063353,24.643,-1179.640363902,-1185.0275286671,-1190.952468645,-1103.90128262
CC12CCC(=NO)C1N2,1.6889,80.46,-0.2303,0.0056,0.236,1260.1803,0.15981,33.046,-1788.341036645,-1799.8859472271,-1810.5548552451,-1659.0923804061
CC#CC(=O)C(=O)CO,1.3508,74.51,-0.2453,-0.0938,0.1515,1658.2917,0.107766,34.144,-1552.4108303341,-1559.1396093411,-1567.4365333391,-1453.477133885
C1CC2(CC2)C(=C1)C#N,4.3684,84.93,-0.2436,-0.0381,0.2055,1126.237,0.148981,30.742,-1867.525142337,-1878.471409333,-1888.547321346,-1745.526725084
CCCCC(O)CC=O,3.3599,84.25,-0.2425,-0.0198,0.2227,2306.3749,0.202278,39.707,-2122.9144027381,-2136.1924931781,-2149.233385216,-1970.5476874301
CCC1(OC1(C)C)C=O,2.4591,80.22,-0.2514,-0.035,0.2163,1276.0822,0.178162,38.295,-1991.4443646391,-2003.442964228,-2015.297236747,-1850.942589503
C1CC(C1)C1OCC=C1,1.3888,85.16,-0.2276,0.018,0.2456,1377.2879,0.183641,31.646,-2032.826073153,-2046.2384505191,-2058.093350547,-1891.4426478721
CC#CC1(C)NC1(C)C,1.4805,93.31,-0.2248,0.0516,0.2764,1520.6422,0.190513,40.389,-2081.5828949441,-2094.0364385581,-2106.484334591,-1935.611751364
CC12OC(=N)C1C2CO,2.8434,73.99,-0.2558,0.0138,0.2695,1169.8267,0.146506,33.096,-1732.290050238,-1742.7054446201,-1752.781356633,-1610.467335505
C#CC1C2OC1C21NC1,1.7047,76.82,-0.2499,0.036,0.2858,1169.6806,0.122963,30.014,-1580.7033286171,-1590.122866216,-1599.012786219,-1471.261993963
c1c(ocn1)N2CCC2,3.4207,76.63,-0.1931,0.0219,0.2151,1226.5437,0.138309,27.757,-1692.308314303,-1702.687313163,-1712.169601662,-1576.4688978851
CC12CC3C(C1O)N3C2,1.3814,76.09,-0.2347,0.0627,0.2974,954.8517,0.173297,31.238,-1924.5274323881,-1937.5532642101,-1948.815168233,-1787.9582561551
COC1(C)C(O)C1(C)C,1.6044,82.49,-0.2205,0.0736,0.2941,1235.1436,0.201838,41.287,-2097.405534379,-2110.832971961,-2123.873863999,-1943.299991632
CC1C23CCC12COC3,1.497,81.53,-0.2285,0.0803,0.3088,1044.6732,0.184546,31.749,-2017.5211286431,-2031.2541631081,-2043.109063136,-1874.840642259
CC1C2CC2CC1O,1.4392,73.76,-0.2574,0.0706,0.328,878.4493,0.178514,30.767,-1890.1154663371,-1903.0597219891,-1914.322253521,-1756.2847393801
CC(=O)C1=CNC2CC12,4.446,81.68,-0.1961,-0.0225,0.1736,1196.0006,0.147877,31.823,-1812.8647158741,-1823.587589666,-1833.663501679,-1690.775937325
CCC1COC(=O)CN1,4.1456,75.77,-0.2275,0.0129,0.2404,1416.6074,0.171953,33.255,-1896.9477843291,-1909.058708029,-1920.3206120521,-1761.8984348941
[O-]C(=O)C[NH+]1C2CC1C2,5.924,73.48,-0.2453,0.0261,0.2714,1299.4768,0.148299,29.509,-1723.910295052,-1735.047952293,-1745.123864306,-1601.759393112
CC(=O)C1C(O)CC1O,1.8938,71.45,-0.2573,-0.0351,0.2222,1134.2243,0.157582,34.697,-1815.7600424001,-1826.770942823,-1837.439850841,-1688.0663534631
CCC(CC)(CO)O,2.1508,73.54,-0.2514,0.0506,0.3021,1116.922,0.198027,37.884,-1965.3192824421,-1978.459320902,-1990.907844444,-1819.85767617
O=C1CC2CC(C1)C=C2,2.7829,78.48,-0.2344,-0.0088,0.2256,973.0758,0.162341,28.887,-1940.139228799,-1952.6417181151,-1963.310626133,-1810.5579927901
C1OC1C12C3C4C1N4C23,1.156,71.38,-0.2169,0.0535,0.2705,1026.6264,0.124107,26.58,-1576.173341146,-1586.1130837061,-1595.003003709,-1466.5613240441
CCC1C2CC(C#C)N12,1.6904,84.74,-0.2287,0.0306,0.2593,1218.7387,0.170041,34.394,-1925.579764981,-1937.6925712081,-1948.954475231,-1790.8058919971
CN=CNc1ccoc1,2.8901,80.97,-0.1952,0.0176,0.2128,1449.8575,0.136626,31.23,-1703.753450954,-1713.534433737,-1723.017349745,-1588.264812067
CN1CC1C(O)C=O,2.4605,66.83,-0.2372,-0.0418,0.1954,1080.5104,0.139946,30.623,-1579.45897827,-1589.202938022,-1598.686481539,-1466.440842316
C(C#N)OC(=N)NC=O,5.8844,66.12,-0.2648,-0.0199,0.2449,1455.0808,0.099777,30.593,-1417.953849395,-1424.722161469,-1432.426089462,-1323.183675161
C1C=CC=CCC1=NO,0.5413,83.75,-0.2164,-0.0237,0.1927,1155.456,0.148836,31.407,-1784.451735863,-1795.3779225711,-1805.453834584,-1662.1106986961
N=C1OC2CC(=O)NC12,3.0793,66.81,-0.2558,0.0059,0.2617,1037.1811,0.114858,27.097,-1540.577265612,-1549.4615380341,-1557.758462032,-1437.268576415
CC1C2CN(CC12)C=O,4.1271,79.75,-0.2356,0.0267,0.2623,1170.6927,0.172599,31.909,-1942.9184661601,-1955.3462819051,-1966.607558419,-1807.682746552
CC1OC(=O)NCC1=O,2.5907,65.65,-0.2592,-0.044,0.2151,1127.4526,0.124309,30.278,-1615.474229816,-1624.475846421,-1633.365766424,-1506.470268935
CC1OC(C#N)C1C#C,4.0765,74.05,-0.2798,-0.0029,0.2768,1093.4625,0.122255,32.27,-1649.5442034621,-1658.144214307,-1667.03413431,-1541.605125354
CC1(O)CC1(C)C=O,4.268,69.57,-0.2401,-0.0109,0.2291,975.4653,0.15032,33.678,-1713.726451491,-1723.975555988,-1734.05209551,-1594.155866559
CC(=N)N1CC(O)C1=O,2.3933,72.96,-0.2545,-0.0264,0.2281,1242.7731,0.134954,32.764,-1654.485209328,-1663.768577474,-1673.250865973,-1539.470967245
COC1C2(O)CC1(O)C2,1.2026,72.07,-0.2458,0.0681,0.3139,1136.0159,0.157286,34.731,-1770.9226418231,-1782.072849244,-1792.741757262,-1642.214270833
OC1CCN=C1N1CC1,2.2315,78.75,-0.2287,0.0161,0.2448,1177.0325,0.160346,31.879,-1802.8496722341,-1814.3638348751,-1825.032742893,-1673.996346665
CCC1(C)CN=CO1,1.9542,70.76,-0.2442,0.0283,0.2725,950.7639,0.165588,30.745,-1794.7096254861,-1806.4045107191,-1817.073418737,-1668.1730631451
Cc1ccc(n1C)O,1.0461,71.79,-0.1712,0.0636,0.2348,934.9865,0.141658,31.034,-1675.074407127,-1684.745575835,-1694.229119352,-1562.156045104
c1cnc(=O)c(cn1)N,3.3679,82.36,-0.2283,-0.0922,0.1361,1026.3812,0.102667,27.637,-1472.833904008,-1480.6683538731,-1488.371654357,-1376.568375827
c1c(c(c(o1)N)N)CO,3.0963,71.89,-0.2036,0.0225,0.226,1214.7274,0.13731,33.287,-1645.790444624,-1655.324188861,-1664.807104869,-1529.981148638
CC1OC2COC1C2=O,1.6072,67.7,-0.2332,-0.0336,0.1997,956.4911,0.136489,28.961,-1687.1941159531,-1697.595705137,-1707.078621145,-1570.801864106
CC1C2CC1(N2)C#N,4.4624,70.3,-0.2598,0.0079,0.2677,884.9351,0.13187,27.137,-1554.805404678,-1564.562542119,-1573.453089631,-1447.2961702351
CC(=O)C1C2C3OC2C13,3.4705,72.76,-0.2372,-0.0224,0.2148,1147.778,0.134295,29.211,-1686.0966027121,-1696.3362945741,-1705.819210582,-1570.911050672
CC1CC2CC(O2)C1=O,2.9149,74.01,-0.2272,-0.0211,0.2061,1012.0653,0.160648,30.448,-1868.4758184721,-1880.4612403721,-1891.13014839,-1739.3990996991
CC1=CC2CC1C21CC1,0.2653,88.47,-0.2106,0.0239,0.2345,1115.8841,0.183215,32.576,-2062.50285629,-2076.1706298191,-2088.025529847,-1920.204522887
N=C1NC(=O)C2CC12,0.9822,64.45,-0.257,-0.0173,0.2397,814.7906,0.10995,24.534,-1442.43611303,-1450.943880052,-1458.648435554,-1347.488353749
C(CN(C=O)C=O)C=O,3.9422,69.01,-0.262,-0.0507,0.2114,1641.0001,0.120955,32.009,-1598.631260747,-1606.729891901,-1615.619184395,-1491.711257255
Cn1cnc(n1)N,2.2355,56.3,-0.2089,0.0214,0.2303,703.3451,0.104548,23.247,-1234.965322396,-1242.465309964,-1249.57749697,-1148.682207387
Cc1cc(on1)CCO,2.446,75.94,-0.2496,-0.002,0.2476,1624.9448,0.146788,32.789,-1752.3904185261,-1762.546651691,-1772.622563704,-1631.291849179
N=C1C=NOC(=O)C=N1,2.8476,66.6,-0.2864,-0.112,0.1744,988.5749,0.076991,26.117,-1253.877188638,-1259.985988753,-1266.503924736,-1170.621177045
N#CC1CNC2CNC12,4.8791,75.85,-0.2328,0.0404,0.2731,1088.0265,0.151502,29.37,-1747.778854885,-1759.02067862,-1769.096590633,-1624.770775651
CC1(CC(=O)N1)C(N)=O,2.1117,69.26,-0.2465,0.0137,0.2603,1161.6822,0.134966,33.911,-1678.3826345751,-1687.767659179,-1697.2499476781,-1563.0207525061
CC1C2CN(C)C1C2=O,2.2158,79.36,-0.2028,-0.009,0.1938,1073.9814,0.171317,32.66,-1916.0880638471,-1928.5422349701,-1939.804138993,-1780.414970466
N#CC12NC3CC1NC23,5.0999,73.2,-0.2429,0.0076,0.2506,937.633,0.128146,26.287,-1594.965980678,-1605.156099329,-1614.046019332,-1484.388227225
OC12C3C4C(C4C1=O)C23,2.8539,67.16,-0.2304,-0.0224,0.208,857.0739,0.113122,27.002,-1587.0141866301,-1596.2410789661,-1604.538002964,-1483.4362960721
OC1C2NC1C2(O)C#N,1.413,66.48,-0.2716,0.0002,0.2719,1064.5202,0.112603,29.97,-1468.6113959471,-1477.097200154,-1485.394124152,-1365.2744688451
CC12C3C1C1(CO)C2N31,2.9208,75.26,-0.2164,0.0593,0.2757,1139.1809,0.146913,30.919,-1723.9548481911,-1734.9601010331,-1745.036013046,-1601.3420996271
OCC#CC(C=O)C#C,3.8199,78.44,-0.2506,-0.0383,0.2123,1731.3431,0.107786,34.59,-1562.2162859681,-1569.0166010011,-1577.3128974901,-1463.3911485761
OC12CN3C1C1(CO1)C23,0.67,69.43,-0.2527,0.0566,0.3094,983.4984,0.123645,28.452,-1541.5480220351,-1551.313317093,-1560.203237096,-1431.4415278411
COC1CC1(C)CC=O,2.4098,80.41,-0.2369,-0.0208,0.2161,1537.6827,0.178803,37.085,-1977.9190356531,-1990.0312143711,-2001.886114399,-1837.6776767521
COC(CC(N)=O)C#C,4.1183,75.49,-0.2392,0.0193,0.2584,1428.889,0.144699,36.64,-1743.003511395,-1752.509017727,-1762.58492974,-1622.652305267
OCC1CCNC(=O)N1,4.9536,72.94,-0.232,0.0611,0.2931,1293.2607,0.16175,33.016,-1795.2499107351,-1806.5645255141,-1817.2334335321,-1666.392192603
CC(C)C(C)CN1CC1,0.9934,93.66,-0.2292,0.0858,0.315,1719.806,0.238913,40.984,-2338.1857577511,-2354.3710973881,-2369.190977441,-2165.0459845071
CC(C)OC1CC1(C)O,0.5602,83.28,-0.2293,0.0794,0.3088,1455.8175,0.201705,40.579,-2102.7688538021,-2116.401486827,-2129.442378865,-1948.94882765
CNC(CCC=O)C#N,3.3994,78.31,-0.2532,-0.0385,0.2147,1777.6931,0.157029,35.592,-1818.5317496531,-1828.8442325591,-1839.513140577,-1691.89604089
C1C2OC11CN=COC21,1.0426,68.3,-0.2509,0.0123,0.2631,885.0472,0.126303,26.034,-1577.458479578,-1587.7025640031,-1596.592484006,-1466.828015369
NC(=O)NCC1CO1,2.034,62.79,-0.2479,0.0559,0.3038,1310.2496,0.130605,29.945,-1497.246514144,-1506.149611836,-1515.040159348,-1391.132232208
c1nc(c2n1CCO2)O,4.1312,67.86,-0.1801,0.031,0.211,1026.0052,0.115494,27.134,-1525.5779179851,-1534.425167376,-1542.722091374,-1422.027010314
OC1CC2NC2C1C=O,3.944,70.9,-0.2428,-0.0145,0.2282,1023.0064,0.148842,30.178,-1746.5457997,-1757.662121635,-1767.738033648,-1623.7366408191
CC(C)CC1(C)CC1O,1.2773,89.19,-0.2493,0.0817,0.331,1508.4307,0.226265,41.833,-2285.5195548901,-2300.7924964411,-2315.019380489,-2118.5670203861
CCC(OC)C(C)C=O,3.4531,82.79,-0.2388,-0.0164,0.2224,1464.039,0.201677,40.086,-2115.4997563941,-2128.66740525,-2141.708297288,-1962.983066435
CC1(C)OC(=N)C1(C)O,1.6703,76.28,-0.264,0.0222,0.2863,1097.6143,0.167566,37.89,-1884.947302213,-1896.354160815,-1907.615437329,-1750.033494722
O=C1C2CC1C=C2,2.3816,58.54,-0.2467,0.0032,0.25,562.446,0.103147,20.802,-1353.268339148,-1361.526985097,-1368.639172103,-1267.080605507
NC(=O)C1COC1C#N,5.8158,65.13,-0.2651,-0.0092,0.2559,1088.7643,0.112074,30.86,-1521.0140450281,-1528.760643633,-1537.057567631,-1419.609845646
CN1Cc2conc2C1,3.3558,75.0,-0.2202,-0.0118,0.2084,1154.9144,0.137864,28.136,-1676.1926281651,-1686.701521388,-1696.184437396,-1559.624046289
O=CC(NCC#N)C#C,4.9506,73.38,-0.2542,-0.0525,0.2017,1469.8529,0.109632,32.965,-1539.5952140271,-1546.889378643,-1555.186302641,-1438.843624005
C1COC(=O)C1=NO,4.0812,58.85,-0.2576,-0.0592,0.1984,872.408,0.095927,25.207,-1294.032744566,-1301.2051724361,-1308.316104424,-1206.315771492
CC12CN1C(=O)CC=C2,3.6661,78.08,-0.2366,-0.0016,0.235,1040.0622,0.148293,30.842,-1813.863082693,-1824.9015935121,-1834.977505525,-1691.163737887
OCC1C2CC1O2,3.053,57.17,-0.2351,0.0668,0.3019,743.3182,0.125082,24.006,-1381.0958532621,-1390.3873790251,-1398.685558041,-1282.420063012
CC1CC2N=COCC12,2.1019,78.27,-0.2398,0.0269,0.2667,1018.008,0.173388,30.752,-1929.239397469,-1942.0317959431,-1953.293699966,-1793.6196423531
CC12CCC(C1)N=CO2,2.2904,77.6,-0.242,0.0279,0.2699,970.0442,0.174005,30.464,-1951.008939697,-1964.1351729591,-1975.397076982,-1814.4265857751
COCC1C2CC(=O)C12,3.291,77.12,-0.2399,-0.0108,0.2291,1363.3452,0.15795,32.429,-1845.0684777541,-1856.3542271191,-1867.023135137,-1717.359728601
NC(=O)C1OC11COC1,4.651,66.3,-0.2513,-0.0029,0.2484,1206.7191,0.122959,31.008,-1562.1209046001,-1570.94368114,-1579.833601143,-1453.370457355
OC1COC2=COC=C12,2.7544,67.35,-0.2087,0.0098,0.2185,1014.5278,0.11427,27.341,-1562.3794383081,-1571.2499055321,-1579.546202021,-1459.279082099
O=C1NC2C1C21COC1,2.9426,69.15,-0.2504,-0.0022,0.2481,1098.0459,0.124822,27.945,-1598.6375358371,-1608.2133231771,-1617.10324318,-1489.161688188
CC(CC#C)C#N,3.5402,63.46,-0.2807,0.0212,0.3019,916.1111,0.111784,27.602,-1419.0237522401,-1426.5557427671,-1434.260298269,-1328.0650676721
C1CN2C3C4C3C(=C1)C24,0.6918,80.28,-0.201,-0.0071,0.1939,861.8714,0.150125,26.996,-1783.676762248,-1795.8309840691,-1805.906268573,-1659.832213517
C1C2OC(C12)C1CCC1,1.5554,82.2,-0.2324,0.085,0.3174,1275.0362,0.183521,31.376,-2003.4391991741,-2017.09002996,-2028.944929988,-1861.413832186
C1OC1C1C2COC12,2.9081,64.48,-0.2405,0.0732,0.3138,953.0565,0.130646,25.677,-1535.6557125251,-1545.57976736,-1554.469687363,-1428.475292798
O=CCCN1CC1C=O,1.561,76.68,-0.2505,-0.039,0.2114,1803.9566,0.14453,32.961,-1736.409019314,-1746.387667432,-1756.463579445,-1616.018907628
OC1CN2C=C(O)N=C12,2.2002,69.63,-0.2034,0.0126,0.2159,1170.7196,0.114123,28.693,-1510.1531192561,-1518.746227502,-1527.0431515,-1406.932908828
CC1CC=C2C3CC3C12,0.4425,87.98,-0.2198,0.023,0.2427,1058.7885,0.18436,31.602,-2063.732146421,-2077.5806425421,-2089.43554257,-1921.282583349
CC1(C)C2C3CN3C12C,1.5194,86.41,-0.2121,0.0695,0.2816,1104.0923,0.193079,36.09,-2046.427958237,-2060.3059472811,-2072.753843314,-1897.6832248771
CN1C2CC(O)C12CO,0.8043,75.2,-0.2313,0.0533,0.2846,1115.6766,0.169861,35.319,-1837.899814938,-1849.73337966,-1860.995283683,-1702.911333876
OC1C(CC#C)C1C#C,1.6536,81.17,-0.2502,0.0298,0.28,1319.8107,0.132284,35.622,-1732.133172988,-1741.13667212,-1750.619588128,-1618.2609972851
CCOc1ccnn1C,3.1311,78.82,-0.2088,0.0419,0.2506,1281.7241,0.159644,32.923,-1825.0572157441,-1836.1063942161,-1846.775302234,-1697.3252487581
c1c(non1)C2CCC2,3.9873,74.05,-0.2905,-0.0412,0.2494,1284.0964,0.137508,27.701,-1659.7330670951,-1670.174189346,-1679.656477845,-1543.9049458391
Cc1ccc(nc1)O,1.4125,71.27,-0.2256,-0.0193,0.2063,964.1057,0.120867,26.29,-1575.991363536,-1584.9503095291,-1593.247861036,-1475.259853802
CC1(C#C)C2C3CC3C12,0.88,85.7,-0.2151,0.0399,0.2551,1139.6616,0.157789,33.58,-1890.15750944,-1901.7839961921,-1912.45290421,-1761.599113101
c1coc(=O)n1CC#N,3.8754,63.6,-0.2369,0.0006,0.2374,1127.7174,0.090018,26.913,-1422.3771603361,-1429.161787644,-1436.272719632,-1333.2752748991
C1C(CC(=O)CC1=O)O,2.9691,69.73,-0.2473,-0.0416,0.2057,1187.9591,0.135185,31.455,-1716.2157796941,-1726.0563758321,-1735.5392918401,-1600.769811419
Cc1c(=O)ccn(n1)C,5.2637,81.61,-0.2198,-0.031,0.1888,1175.8314,0.136278,31.217,-1714.0853866391,-1723.759065383,-1733.241353882,-1599.138915528
CC1CC(=O)CC1C#C,2.7289,80.57,-0.2386,-0.0171,0.2215,1188.1259,0.157795,34.213,-1917.492428989,-1928.741155323,-1939.410063341,-1789.4046644001
O=CC1NCC=C1C#N,5.9694,74.91,-0.2417,-0.0631,0.1787,1163.8628,0.112732,29.317,-1575.597915393,-1583.707841709,-1592.004765707,-1473.8423109711
CCC1(NC1C#C)C#N,2.6549,81.29,-0.2677,-0.0056,0.2621,1265.2978,0.134152,34.268,-1712.895002066,-1722.0829888441,-1731.565277343,-1598.236557586
CC(O)C(O)C#CCO,1.3632,77.73,-0.2493,0.0243,0.2736,1876.576,0.15527,39.093,-1781.6455156151,-1791.418340781,-1802.08662129,-1655.9328725911
c1c(c(oc1N)N)C#N,5.5554,73.67,-0.2056,-0.0001,0.2055,1202.603,0.102042,30.962,-1481.694958597,-1488.868013976,-1496.571941969,-1385.623330697
COC1C(C)CCC1=O,1.8291,79.23,-0.2247,-0.0231,0.2016,1216.4293,0.181517,35.186,-2003.6726325221,-2016.3188213991,-2028.173721427,-1862.4580071621
CCC#Cc1ncco1,1.4217,87.37,-0.2262,-0.0272,0.199,1762.0146,0.124674,29.897,-1683.241436762,-1692.1250816751,-1701.015001678,-1575.6343109151
C1COCCNC(=O)N1,2.6345,72.42,-0.232,0.0574,0.2894,1165.7676,0.162347,31.955,-1779.643134396,-1791.1949475771,-1801.863855595,-1650.5369227
CCCC(=O)C1(CC1)C,2.5016,87.29,-0.2386,-0.0064,0.2322,1645.8094,0.203401,38.606,-2178.258186502,-2192.0840922991,-2205.124984337,-2025.079474548
CCC12CN3CC1C23,1.8445,74.35,-0.219,0.0822,0.3012,930.2448,0.166648,28.267,-1781.175511374,-1793.545596291,-1804.215131818,-1654.0051649431
CC1(CC1)n2nnnn2,5.1231,69.51,-0.3051,-0.0435,0.2616,1066.8782,0.12429,28.432,-1491.864369451,-1501.180368065,-1510.0702880681,-1382.5152786201
C1CN=C(OC1)CCO,2.0005,77.11,-0.2415,0.0318,0.2733,1555.9495,0.171715,33.353,-1885.761181386,-1897.7440932501,-1909.005369764,-1751.171796048
NCC(O)(C#N)C(N)=N,5.4239,70.22,-0.2443,-0.0065,0.2377,1140.1765,0.134959,36.799,-1590.205069895,-1598.992705931,-1608.475621939,-1474.951119374
C(C#CC(F)(F)F)C#N,3.3367,55.98,-0.3169,-0.0197,0.2972,1644.3325,0.060998,28.61,-1198.879162333,-1203.2547825901,-1209.179722568,-1125.8026017381
CCCC12CC1CC2,0.254,82.63,-0.2416,0.0882,0.3298,1276.7016,0.200619,32.607,-2054.288135971,-2068.4453665201,-2080.893890062,-1908.583683716
C1CC1CC2(CC2)C#N,3.9918,83.34,-0.282,0.0372,0.3192,1349.018,0.171043,33.822,-1972.821780046,-1984.932703746,-1996.194607769,-1838.434452606
OC1CC(=O)CC2OC12,3.9162,67.45,-0.2475,-0.0219,0.2256,1009.5148,0.136491,29.781,-1690.7690347261,-1701.030689403,-1710.513605411,-1574.8172941971
CN(C)c1cn[nH]c1N,2.6886,78.78,-0.1995,0.0386,0.2382,1200.8575,0.16071,34.312,-1765.711179578,-1776.7553379781,-1787.423618487,-1637.030418984
C1CC(C1)C(=O)C(=N)N,1.7602,78.58,-0.2459,-0.0506,0.1953,1340.5167,0.159681,33.861,-1825.822776724,-1836.940981186,-1847.609889204,-1697.854866354
CCC1NC1C1CN1,2.7351,75.28,-0.2324,0.0692,0.3016,1137.0125,0.178469,31.171,-1809.417808937,-1821.9246908161,-1833.186594839,-1676.364565631
CC12OC(C=C1)C2(C)O,3.234,75.48,-0.2306,0.0032,0.2338,969.753,0.156549,34.555,-1835.0942221991,-1846.390011708,-1857.058919726,-1706.4147166231
O=C1NCC=CC2OC12,3.4155,70.09,-0.248,-0.0222,0.2258,976.3448,0.126581,28.364,-1631.483239424,-1641.151270587,-1650.04119059,-1521.555585295
CC(C#N)(C#N)O,2.7538,51.46,-0.3385,-0.0345,0.304,692.7131,0.076558,25.572,-1145.438613366,-1150.592344783,-1156.518539779,-1073.461448539
CCC12CC(CO1)C2O,2.6782,78.18,-0.2309,0.0698,0.3007,1125.6896,0.182692,34.022,-1976.9520442841,-1990.1404009371,-2001.9953009651,-1834.8212557841
CC1NCC2=CON=C12,2.7896,73.25,-0.2394,-0.0125,0.2269,1053.4058,0.13868,28.461,-1679.9934501781,-1690.449005136,-1699.931921144,-1563.635083817
Cc1c2n(nn1)CC=C2,4.728,79.02,-0.2239,-0.0376,0.1863,1051.2245,0.126615,27.284,-1637.9516021961,-1647.5857478731,-1656.475667876,-1528.4067285571
C1C2C3OC3C3(CC3)N12,0.9974,75.04,-0.2236,0.0647,0.2883,950.9623,0.148961,28.551,-1762.6188152261,-1774.303032806,-1784.37831731,-1639.183402363
CCC1(C#C)C(C)N1C,1.7153,89.98,-0.2193,0.0474,0.2667,1280.8651,0.190628,39.98,-2064.496452383,-2077.2631229881,-2089.711019021,-1917.2439354251
COC(C)C(=O)C1CC1,2.4049,81.16,-0.2404,-0.0151,0.2253,1455.2922,0.179962,36.569,-1986.3395789241,-1998.517018578,-2010.371918606,-1846.7106688071
CN(C)C(=O)N1CC1,2.8971,70.64,-0.2333,0.0406,0.2739,1014.3272,0.15318,31.097,-1666.251630587,-1676.627491902,-1686.704031424,-1546.867415828
C(C(=O)NC(=O)CO)O,8.2783,64.74,-0.2452,-0.0195,0.2257,1694.3341,0.120228,34.784,-1537.5758900651,-1545.094075394,-1553.983995397,-1431.8236808221
C#Cc1conc1N,2.825,64.94,-0.2347,-0.022,0.2127,870.4951,0.084009,26.304,-1266.687784873,-1272.987347724,-1279.505911216,-1185.48372771
C1OC11CN2CC=CC12,2.6341,76.98,-0.217,0.0135,0.2305,1061.2742,0.148863,28.5,-1772.347714762,-1783.8361495341,-1793.912061547,-1649.411171554
C1C=C2C=CC3C1C23,0.6229,74.84,-0.1902,-0.0149,0.1752,704.6801,0.132846,23.983,-1647.596415526,-1658.2715986341,-1667.162146146,-1539.44900443
OC1C2CC1(C=O)C=C2,3.2903,73.79,-0.2422,-0.0306,0.2116,1027.355,0.135405,30.397,-1716.228329874,-1726.4385288131,-1735.921444821,-1600.415268834
OCC1CC2CN2C1,2.2412,69.97,-0.2248,0.0682,0.293,974.3062,0.167534,29.059,-1759.3143528321,-1771.466064617,-1782.135600144,-1632.1829119591
CC1C2C(C)C1(O)C2=O,2.0047,76.18,-0.2346,0.0083,0.2429,1100.0201,0.15686,34.995,-1836.5569456781,-1847.3162149921,-1857.984495501,-1709.2165443081
OC1CC(=O)CC2NC12,3.7969,71.31,-0.2397,-0.0141,0.2256,1107.2795,0.149172,30.813,-1753.0499304851,-1764.0677335071,-1774.14364552,-1630.501187839
CCC1C(C)CNC1=O,3.6338,82.18,-0.2347,0.0361,0.2709,1263.5703,0.195372,35.724,-2089.5848897121,-2103.2143851921,-2115.662281225,-1941.3252208091
CC1CC11CC(O1)C#N,4.4837,77.53,-0.2504,0.0018,0.2522,1361.1307,0.146467,32.376,-1788.1929445211,-1798.6767373841,-1808.752649397,-1666.6802192341
CC1CC(=O)C=CN1C,5.5982,85.05,-0.2041,-0.0225,0.1816,1188.3868,0.171583,33.753,-1952.2338372651,-1964.363586235,-1975.625490258,-1817.10918675
C1C2OC34CC(C3)C1C24,2.0227,78.83,-0.2319,0.0475,0.2794,846.737,0.162055,27.024,-1817.396585872,-1830.591217615,-1841.259498124,-1686.764272288
CCCC1(CC1)N2CC2,0.936,89.83,-0.218,0.0897,0.3077,1541.2811,0.216294,37.838,-2199.968742884,-2215.0044860331,-2228.637746567,-2039.6634112171
C1C2N=COC3CCC123,2.1579,76.09,-0.2308,0.0242,0.2551,957.0733,0.150308,28.129,-1793.06304187,-1804.693293676,-1814.76857818,-1669.813371671
CC1CC2(CO)CN12,2.5829,71.19,-0.2354,0.0786,0.314,1017.0303,0.165894,30.616,-1748.2513691621,-1760.1432922211,-1770.812827748,-1621.1977394051
CN1CC11CCC11CC1,1.1699,87.45,-0.2223,0.0816,0.3039,1191.4004,0.193712,34.836,-2068.204403064,-2082.1501630801,-2094.597431604,-1919.839312649
c1(c(=O)onc(n1)N)O,5.5366,61.31,-0.2427,-0.08,0.1628,1041.3815,0.078066,27.652,-1234.4790029211,-1240.523169609,-1247.041105592,-1150.620582688
N=C1OC2CNC12C#C,3.3925,73.46,-0.2429,-0.0019,0.241,1008.5385,0.112287,29.619,-1515.66641333,-1524.143432411,-1532.440356409,-1412.75493733
CC1CC2(O)CC(O)C12,1.8207,78.06,-0.2382,0.0637,0.3018,1137.3934,0.181232,36.029,-1967.2683253961,-1980.088961775,-1991.943861803,-1825.647074204
CC1=NC(C#C)C(=O)O1,2.2585,69.11,-0.2679,-0.0287,0.2392,1140.4575,0.099133,29.826,-1511.0347694011,-1518.2994410941,-1526.002741578,-1415.4664037191
Cc1c([nH]nc1CO)C,3.2722,79.2,-0.2252,0.0238,0.249,1283.9236,0.159356,34.781,-1834.617315359,-1845.3508568041,-1856.019764822,-1706.8514628871
O=CNC(C=O)C1CC1,2.0269,73.87,-0.2577,-0.0402,0.2176,1275.8804,0.146486,32.712,-1763.090074485,-1773.3347864191,-1783.410070923,-1641.7643468801
OCC1CCN=COC1,3.3828,76.71,-0.2381,0.0231,0.2611,1326.7541,0.172185,33.05,-1873.977189875,-1886.1238815881,-1897.385785611,-1738.895209972
CCC(CC)(C#N)NC,4.3686,85.64,-0.2361,0.0341,0.2702,1315.2786,0.204296,40.485,-2122.069775624,-2135.5605916151,-2148.600856144,-1968.096637276
N#CC1=CCCC2CC12,4.7896,84.09,-0.2526,-0.0375,0.2151,1169.7348,0.150252,29.882,-1867.549615188,-1878.7186478791,-1888.794559892,-1745.196027841
CNc1[nH]cc(n1)C#N,8.3073,77.03,-0.2117,-0.0085,0.2032,1377.5097,0.114642,30.078,-1549.450870381,-1557.525028684,-1565.821952682,-1446.927822452
O=CC1CCNC(=O)O1,3.9151,65.97,-0.2614,-0.0443,0.2171,1215.7042,0.124709,29.53,-1609.4595560511,-1618.4730953271,-1627.36301533,-1500.7235415131
OCC(O)C12CC(C1)C2,2.4721,78.73,-0.2537,0.0607,0.3143,1310.3844,0.183105,33.954,-1951.042197674,-1964.229299309,-1976.083571828,-1809.27787443
C1OC=NCC#CC=C1,2.5763,79.89,-0.2245,-0.0237,0.2007,1037.8357,0.125316,29.153,-1645.801739786,-1655.213747277,-1664.10366728,-1536.386133001
C1C2OC3(CCC=C3)C12,1.6966,81.03,-0.2269,0.0125,0.2394,1090.2177,0.160398,29.705,-1894.0311224971,-1906.290138321,-1916.959046339,-1764.827019397
C(CO)COCC=O,3.721,66.49,-0.2569,-0.0275,0.2294,1961.669,0.15,32.646,-1651.9839584541,-1661.6758349591,-1671.752374481,-1534.3768491831
CC1CN(C1)CC#N,4.3933,73.22,-0.2362,0.0234,0.2596,1196.3072,0.153875,29.853,-1708.271515754,-1719.074710698,-1729.150622711,-1588.584214148
c1c(onc1O)CO,1.1684,56.41,-0.2528,-0.0077,0.2451,1012.1864,0.095653,26.019,-1292.2424613891,-1299.2887599501,-1306.400319447,-1204.73570383
CCC1(CN1C)C1CO1,1.7094,82.99,-0.2291,0.0815,0.3105,1278.2442,0.192363,36.639,-2016.7630977711,-2030.094526476,-2042.542422509,-1869.2790299921
CC1COC(CO)OC1,3.1768,74.49,-0.2585,0.0759,0.3344,1207.8262,0.183091,34.151,-1937.9485948801,-1950.966269085,-1962.821169113,-1795.9382881081
CCC1C2CC(=N)OC12,2.9157,79.58,-0.2455,0.0271,0.2726,1178.3074,0.172001,32.263,-1933.34895391,-1945.800614997,-1957.06251902,-1798.3121546551
C#CC1C2OC1C2(C)C,2.1001,83.2,-0.2433,0.0403,0.2836,1229.9387,0.156277,34.726,-1847.04764114,-1858.344685667,-1869.012966176,-1718.488617292
C#CC(=N)NC(=O)C=O,6.6336,71.73,-0.255,-0.0922,0.1628,1451.8659,0.086196,31.178,-1377.769428053,-1383.602124208,-1390.712428687,-1289.869222351
O=C1CC2NC2CCO1,4.4104,71.96,-0.2577,0.0099,0.2676,1111.8301,0.149845,29.649,-1753.814236447,-1764.953776215,-1775.029688228,-1631.18454514
O=CC1NC(=O)N2CC12,4.7502,65.62,-0.2597,-0.0476,0.2121,1012.3593,0.113301,27.843,-1525.318756768,-1533.899942343,-1542.196866341,-1422.412928349
OC12CCC1C1(CO1)C2,1.5429,75.25,-0.2532,0.0629,0.316,1094.3022,0.158247,32.19,-1830.0352446411,-1841.7596227971,-1852.428530815,-1701.2126670131
CN1CC(CC1=O)C#N,3.1106,74.6,-0.2557,0.0126,0.2683,1293.4396,0.137251,30.868,-1729.657649983,-1739.348898979,-1748.831814987,-1614.307063076
CNC(CN1CC1)C#N,4.1988,81.06,-0.242,0.0284,0.2703,1490.384,0.170757,34.923,-1855.279304202,-1866.907045972,-1878.168949995,-1720.907036978
CC1OCC(O)C(C)O1,1.8157,74.9,-0.2466,0.0832,0.3298,1185.6692,0.182053,35.337,-1946.5787261571,-1959.4734085981,-1971.328308626,-1804.366988996
N#CC12C3C4C3C1NC24,5.2572,73.01,-0.2574,0.0118,0.2692,902.4024,0.115342,25.252,-1569.031661217,-1578.4976344821,-1586.79455848,-1465.300658463
CC12CC3(CC1)OCC23,2.0493,82.74,-0.2335,0.0604,0.2938,1043.8423,0.183825,31.849,-1974.991706168,-1988.9267985311,-2000.781698559,-1831.9855426131
C1CC1C12CC1OC2,1.9016,71.6,-0.2265,0.0748,0.3014,954.3107,0.15414,27.925,-1722.4789470231,-1733.951066561,-1744.027606083,-1602.3963147471
CCc1nc(=O)nco1,5.8094,68.69,-0.264,-0.0511,0.2129,1189.4061,0.11267,28.523,-1550.507595537,-1558.762476432,-1567.05940043,-1448.424431417
c1c2c(c(o1)N)onn2,3.0199,65.32,-0.2104,-0.0664,0.144,955.7052,0.078125,25.992,-1248.090928149,-1254.359743059,-1260.877051533,-1164.39942531
CC1OC2CC2(O)C1O,1.9434,70.83,-0.2356,0.0677,0.3034,1081.5754,0.157777,34.36,-1796.9887381741,-1808.3297083311,-1818.9986163491,-1667.930844671
CC1CC(C)N1C=O,3.993,73.65,-0.2384,0.0244,0.2628,1027.1481,0.164786,31.426,-1792.1663315091,-1803.5832302551,-1814.252765782,-1666.0677704501
CCC1=C(C)OC(=N)O1,4.283,77.25,-0.2092,0.026,0.2351,1282.1896,0.146615,33.029,-1775.7368908711,-1786.0330585431,-1796.1083430471,-1654.0321478301
CCC(=O)C1CCC1C,2.4782,86.04,-0.2369,-0.0094,0.2275,1434.5316,0.204112,37.448,-2177.0207387541,-2190.9765389141,-2204.016803443,-2023.81065135
CC1N2CC1(O)C2C,1.5344,72.23,-0.237,0.0737,0.3106,913.8118,0.164745,31.775,-1730.408778256,-1742.058482841,-1752.728018368,-1603.520183366
OC(C1CN1)C(=O)C=O,1.2928,66.19,-0.2498,-0.1157,0.1342,1184.5752,0.122391,31.627,-1560.7912130291,-1569.398753982,-1578.288673985,-1452.386523243
C1C23COC12C=CCC3,2.0314,79.57,-0.2167,0.0123,0.229,973.5563,0.161502,29.362,-1892.6637803861,-1905.129246671,-1915.79752718,-1762.853503592
COC12CC1(C)COC2,1.3287,78.76,-0.2482,0.0855,0.3337,1156.3954,0.18182,34.56,-1976.5623611951,-1989.4739863791,-2001.328258898,-1834.749092249
c1c[nH]c2c1NC=NC2,2.3728,76.64,-0.1755,0.0298,0.2053,1012.3591,0.128847,27.736,-1656.875391109,-1666.691514396,-1675.581434399,-1546.685438218
Cc1c(ocn1)C=O,2.517,64.11,-0.2605,-0.0663,0.1942,898.9114,0.095641,24.69,-1380.8806176751,-1387.99970728,-1395.111266777,-1293.484929209
CN=C1OCC11CN1,1.0029,69.1,-0.2471,0.0158,0.2629,972.8501,0.130761,27.793,-1515.3055956551,-1524.622221778,-1533.51276929,-1408.352334186
CC1CC(CCO1)=NO,0.37,79.74,-0.2363,0.0099,0.2462,1350.4379,0.171073,34.077,-1861.4935258291,-1873.702340933,-1884.9642449561,-1725.9553468831
CC1(O)C2CN2C1CO,2.5794,74.05,-0.236,0.0594,0.2954,1166.5153,0.169423,35.627,-1838.221727055,-1850.165733361,-1861.427637384,-1702.800892292
O=C1NC2C(NC12)C#N,1.7512,67.25,-0.2508,-0.0079,0.2429,1159.1647,0.102363,27.541,-1447.244714497,-1455.024571079,-1462.728499072,-1350.743242932
OC1CC1(C#N)C1CN1,3.0418,73.41,-0.251,0.0202,0.2712,1154.0883,0.135678,32.322,-1665.734563171,-1675.341725961,-1684.82401446,-1550.370798575
CC1(CO)CCOC1=N,3.7606,75.54,-0.2526,0.019,0.2717,1114.8209,0.172072,33.623,-1893.4155361681,-1905.6896122081,-1916.951516231,-1757.685339468
CC1CC(C)C(CO)O1,2.9256,81.52,-0.242,0.0762,0.3183,1325.3788,0.205841,37.02,-2122.2291629101,-2136.5545658711,-2149.5954579091,-1967.6529884131
CC(CCO)CCC#N,5.2899,83.99,-0.2717,0.0382,0.3099,2148.8293,0.192334,38.747,-2062.9615653691,-2075.516137932,-2087.964033965,-1916.969086483
C1N=CN2C3C4OC13C24,0.5721,67.73,-0.2319,-0.0157,0.2162,808.5123,0.114291,24.379,-1480.954497977,-1490.687790076,-1498.984086565,-1376.489937202
CC12CN(C1)C2CCO,2.903,83.17,-0.2241,0.0743,0.2985,1451.1399,0.193898,35.433,-1999.207905987,-2012.8179486881,-2025.265844721,-1851.5500182151
N=C1OC=CC(=O)N=C1,4.1961,70.44,-0.2666,-0.0878,0.1787,1032.2113,0.089842,26.595,-1398.553153642,-1405.543603902,-1412.65453589,-1308.939220861
O1C2C3C2C2C1C32,1.3042,54.11,-0.2327,0.0888,0.3214,473.638,0.104154,18.428,-1321.782447564,-1330.637854572,-1337.750041578,-1234.904454023
CC1C2C3C2C1(C)C3=O,3.3394,78.66,-0.23,0.0121,0.2421,996.0628,0.158273,32.383,-1902.6687838821,-1914.2971531611,-1924.966061179,-1773.8505988171
OC(C#N)C1CC(=O)N1,2.8727,66.83,-0.2666,-0.0068,0.2599,1308.5032,0.111754,31.228,-1528.3213873331,-1536.1414044911,-1544.438328489,-1426.459106381
OCCCOCC1CO1,3.4781,77.49,-0.2563,0.0765,0.3328,2429.7203,0.179818,36.165,-1906.9622004601,-1918.938837234,-1930.793737262,-1767.527818133
COC(CO)CC=O,3.3783,65.59,-0.2438,-0.0201,0.2237,1204.1892,0.150665,32.692,-1655.1817443181,-1665.1378021121,-1675.214341634,-1536.847352116
C1C2C3C4CC=CC13N24,1.5913,80.43,-0.2247,0.0045,0.2293,889.6534,0.150427,26.616,-1797.118632537,-1809.2816394841,-1819.356923988,-1673.302321711
N=C1N2CC2CNC1=O,5.4025,71.03,-0.2464,-0.0384,0.2079,1002.6661,0.127409,28.211,-1583.997750867,-1593.630641526,-1602.51993402,-1473.856743678
OC12CC3CN(C13)C2=O,2.9857,68.22,-0.2366,-0.0161,0.2205,901.2237,0.125397,27.824,-1602.6818313421,-1612.5042297191,-1621.394149722,-1492.4994085591
c1c(nc([nH]1)NC=O)O,2.2176,68.82,-0.193,-0.0139,0.1791,1254.9407,0.102984,28.734,-1447.091602301,-1454.7139541241,-1462.417882117,-1350.354187352
O=CC(C=O)C1CCO1,1.5111,69.17,-0.2543,-0.0542,0.2001,1200.1981,0.133084,31.297,-1677.2725711541,-1686.564096917,-1696.047012925,-1563.763095653
CC1OC2C1OCC2C,0.8254,77.57,-0.2422,0.0842,0.3264,1139.3892,0.183068,32.894,-1986.4519030351,-1999.72685593,-2011.581755958,-1844.2884840671
CC(C#C)(C#C)O,1.0521,61.3,-0.2672,0.0117,0.2789,737.3929,0.097446,29.569,-1312.840444314,-1319.346457626,-1326.458017123,-1228.318747068
OC1COCC11CN1,0.6157,63.48,-0.2406,0.0729,0.3134,853.2251,0.143487,27.905,-1578.2359632291,-1588.738581362,-1598.222124879,-1464.2909964821
Cc1ccnn1C(=O)C,1.4209,77.45,-0.2483,-0.0371,0.2112,1120.2671,0.1361,31.079,-1729.228433827,-1739.000003975,-1748.482919983,-1613.6406485181
CC(=N)OCC1(O)CC1,2.2675,77.45,-0.2485,0.029,0.2775,1539.6144,0.168786,36.34,-1872.287935647,-1883.790175617,-1895.05207964,-1738.275858589
COCC(C)OCC#N,2.9907,75.69,-0.2535,0.0154,0.2689,1353.8781,0.168148,36.713,-1868.827223512,-1879.8983647991,-1891.160268822,-1735.696796599
CC1=C(O)OC=NC1=N,4.3899,72.33,-0.2196,-0.029,0.1906,1058.9201,0.113194,29.937,-1538.8861288571,-1547.1184194281,-1555.4153434261,-1436.043678847
NC1=CC(=O)CC1O,4.7644,66.57,-0.2225,-0.0188,0.2036,937.582,0.119854,28.524,-1502.3174143731,-1510.959468321,-1519.257019828,-1401.611632508
CC1=CC[NH2+]C1C([O-])=O,4.9866,74.01,-0.2321,0.0034,0.2354,1139.671,0.148655,31.391,-1781.0318118131,-1791.7082499391,-1801.784161952,-1658.991351457
OCC12CC(O1)C2=O,1.7079,58.12,-0.2606,-0.0162,0.2444,835.5489,0.105667,26.591,-1367.327678293,-1375.164638194,-1382.869193696,-1273.6223868321
CCC#CC1(C)NC1C,1.409,93.77,-0.2292,0.0518,0.2809,1769.9662,0.191912,39.068,-2079.8911306801,-2092.6088555831,-2105.056751616,-1933.6740035721
CC(OCCC=O)C#C,2.6578,80.33,-0.2558,-0.028,0.2278,1980.66,0.154286,36.772,-1837.3099564781,-1847.4442268281,-1858.113134846,-1711.5257774281
N=COC12CC3C1CC23,3.3937,78.91,-0.2594,0.0202,0.2796,1164.0153,0.147913,29.25,-1751.079552225,-1762.28372542,-1772.359637433,-1628.868409421
CCC(=O)CC1CN1C,3.3758,83.52,-0.2208,-0.0122,0.2086,1629.9899,0.191368,37.501,-2045.5525831821,-2058.498093852,-2070.945989885,-1899.0185640291
CCC12CC1(CO)CC2,1.6624,86.38,-0.242,0.0787,0.3207,1415.0655,0.205129,37.203,-2148.888255266,-2163.1176493501,-2176.158541388,-1994.8241281131
CCCCC(=O)NC,3.3546,77.41,-0.241,0.0384,0.2794,1711.304,0.18729,35.442,-1930.6563127911,-1942.7860617611,-1954.641589298,-1793.3021227991
CC1(O)CNC(=O)C1,4.3756,64.37,-0.2406,0.0348,0.2754,928.8465,0.1423,30.29,-1631.986501642,-1642.123282028,-1651.606825545,-1518.02584717
CCC1C2CC(C)OC12,1.3031,85.55,-0.2318,0.0831,0.3149,1299.4926,0.206039,35.46,-2163.7319806611,-2178.3560779061,-2191.396342435,-2009.3082908511
OC(CC#N)C(O)C#C,6.1613,71.79,-0.2798,0.0077,0.2876,1428.8518,0.121282,35.138,-1605.190612324,-1613.2208449971,-1622.110765,-1497.4736724021
CC1CCC(NC=O)=C1,3.0229,86.89,-0.2126,-0.0014,0.2112,1488.0517,0.17182,33.475,-1958.282396516,-1970.383280072,-1981.644556586,-1823.638417895
CC1C2CC1(C)C2C=O,2.2519,83.89,-0.2441,-0.0248,0.2193,1147.2211,0.181136,34.66,-2016.9482129261,-2029.8805459071,-2041.735445935,-1875.3865750891
CC1CN2C1C(O)C2=N,2.5843,76.96,-0.2267,-0.0046,0.2222,1127.8128,0.159732,32.551,-1787.5591604311,-1799.0639104371,-1809.732818455,-1658.658771687
OCC(CC=O)CC#N,3.3961,73.61,-0.2667,-0.0377,0.229,1520.6985,0.145324,34.718,-1761.9034549661,-1771.5808987641,-1781.656810777,-1641.4280020561
CC1=NNN=NC1=N,2.6413,65.68,-0.243,-0.0646,0.1784,808.6864,0.096649,25.11,-1227.550048543,-1234.778324714,-1241.889884211,-1139.310987981
N#CC1C=CCNC=N1,4.9641,74.08,-0.2359,-0.0189,0.217,987.0237,0.1268,29.633,-1631.5321851261,-1640.7107592691,-1649.600679272,-1522.22388238
CC1CC2(CCC2O)O1,1.3947,78.84,-0.2349,0.0659,0.3007,1199.3456,0.181611,34.807,-1975.2753402361,-1988.2390486671,-2000.093948695,-1833.6591091161
c1c(nnn1C(=O)N)N,1.0664,66.93,-0.2202,-0.0364,0.1838,1201.6251,0.102472,29.908,-1378.51804629,-1385.830408667,-1393.53433666,-1281.829577043
CN1CC(C1)C(O)C#N,3.1173,77.11,-0.2261,0.0074,0.2335,1462.5055,0.158413,34.179,-1800.0767099631,-1811.0035241801,-1821.671804689,-1672.073659089
CCC1C=CCC1CO,1.2884,87.1,-0.2311,0.0288,0.2599,1426.6081,0.206008,36.737,-2169.401524476,-2183.7269274371,-2196.767819475,-2015.1227892451
CC12CCC3(C)OC1C23,1.6163,81.53,-0.2173,0.0909,0.3083,1073.3422,0.182571,33.27,-2029.1413403051,-2042.6578841651,-2054.512784193,-1886.5637653971
CC1OC2C(O)C2C1C,1.9165,77.04,-0.2323,0.0714,0.3037,1069.8824,0.182842,34.246,-1978.181961924,-1991.420519297,-2003.275419325,-1836.0072477941
OCCC1(CC=O)CO1,2.1956,72.4,-0.2502,-0.0274,0.2227,1575.1748,0.155755,35.185,-1796.5143413701,-1807.0401773361,-1817.709085354,-1669.655866912
CC(C)(C)N=CNC=O,1.9952,87.45,-0.2499,-0.0174,0.2325,1710.6428,0.180103,38.301,-1966.39357785,-1978.4844212621,-1990.3393212901,-1825.5391426561
O=C1OC(C#N)C11CC1,4.148,67.03,-0.2958,-0.0207,0.2752,1065.3432,0.1007,28.076,-1510.367727334,-1517.954938653,-1525.658866646,-1414.489999715
C1C2C3CCC4C1C4C23,0.0674,83.15,-0.2338,0.0764,0.3102,920.4031,0.188093,28.29,-2090.6052193461,-2105.2023337041,-2117.057233732,-1947.374407569
ON=C1CC2OC3C2C13,1.7953,71.61,-0.2238,0.012,0.2358,1036.694,0.125057,27.853,-1576.242994645,-1586.133163994,-1595.023083997,-1466.100732438
CC1OCC=CCO1,1.8939,70.33,-0.2459,0.0175,0.2634,945.4048,0.154009,28.993,-1711.1455069741,-1722.307009557,-1732.38292157,-1590.848894129
CC1(N)COC1C#N,5.2486,65.11,-0.2595,-0.0007,0.2588,906.3042,0.129906,30.02,-1529.669276665,-1538.731761643,-1547.622309155,-1422.736722993
O=CN1CC2NC2C1,5.1894,65.85,-0.2383,0.0307,0.2691,893.1939,0.133159,25.448,-1542.792372382,-1552.753450248,-1561.64399776,-1435.223524584
CC#CC1CC2(C1)CC2,0.1388,94.25,-0.2362,0.058,0.2943,1805.2104,0.181365,35.409,-2061.862169601,-2074.4242722721,-2086.2791723,-1922.4861456111
OC1CC2CC3C(O2)C13,1.7664,72.45,-0.2292,0.0784,0.3076,936.4736,0.162826,28.725,-1862.931148948,-1875.4737988401,-1886.142706858,-1733.2212735941
CC12COC3C(CC13)O2,1.8963,73.54,-0.2252,0.0848,0.31,904.8974,0.161284,28.844,-1853.7274744451,-1866.305264841,-1876.974172859,-1723.514336873
O=C1OCC1OC1CC1,3.4761,69.06,-0.2541,-0.0024,0.2517,1340.4332,0.135159,30.04,-1679.3006802421,-1689.1902220821,-1698.67313809,-1564.327226244
OC12CC3OC1C3C2=O,1.0313,63.7,-0.2348,-0.0265,0.2083,883.8155,0.112965,27.239,-1535.8326700631,-1544.876329771,-1553.173253769,-1432.294940081
COC1CC11OCC1=O,1.0637,71.72,-0.2353,-0.0318,0.2035,1163.8268,0.133106,31.707,-1659.8748841291,-1669.4531815051,-1678.936097513,-1544.780320894
CC12N=CNC3C1OC23,3.4538,71.9,-0.2237,0.0187,0.2423,910.2891,0.137034,29.036,-1655.89584956,-1666.418547981,-1675.901463989,-1539.133994912
CCC(=O)NC=NC,1.8829,76.48,-0.246,-0.0101,0.2359,1563.0991,0.152211,32.657,-1693.664361252,-1703.650539478,-1713.727079,-1575.195682124
CC(CC(C)(C)O)C#C,2.0685,88.32,-0.2537,0.0572,0.3108,1526.2893,0.201292,42.611,-2149.3890074481,-2162.6972183201,-2175.738110358,-1996.1550747021
CC(=O)N1CCC2CC12,3.8217,80.45,-0.2199,0.0367,0.2565,1205.3028,0.172038,32.395,-1945.691428431,-1958.087868726,-1969.349772749,-1810.4883392911
CC1C2CC(C)(C#N)N12,3.7782,79.51,-0.2477,0.016,0.2638,1069.7648,0.158757,33.538,-1848.2342606591,-1859.6310791171,-1870.299987135,-1719.2202927861
OC1C2C3OCC1C23O,2.2107,66.95,-0.2167,0.0636,0.2803,946.3759,0.136253,30.118,-1655.7590525981,-1666.106048499,-1675.588964507,-1539.20427592
N=C1CCC(=N)N1C=O,2.1552,72.97,-0.2651,-0.0485,0.2166,1099.2782,0.125945,29.259,-1612.062463383,-1621.311318534,-1630.201238537,-1502.600420932
CCC1CC(C=C1)C#N,4.2638,85.29,-0.2641,-0.0022,0.2619,1477.33,0.171852,33.319,-1999.3202300981,-2011.4474690321,-2022.709373055,-1864.9071747891
CCc1c(ocn1)C,1.742,70.77,-0.2264,0.0111,0.2374,1000.3508,0.142485,28.85,-1682.711191657,-1692.7563557291,-1702.239271737,-1569.642854983
CC1C2CC(=O)N12,3.9067,57.24,-0.2442,-0.0095,0.2346,638.3639,0.113444,23.592,-1364.9029835171,-1373.3906702511,-1381.095853262,-1272.4665152541
N#CCC1CCC1C#N,3.9826,76.72,-0.3173,0.0062,0.3235,1315.1593,0.136752,31.028,-1754.768050127,-1764.4341987631,-1773.917114771,-1640.0343045671
C#CC1CC=CC2NC12,1.5087,82.79,-0.2301,0.0104,0.2405,1127.1528,0.149032,31.101,-1821.9453986131,-1833.0485428591,-1843.123827363,-1699.4826247001
N#CCC12CC(C1)CO2,4.9345,75.46,-0.2537,0.0347,0.2884,1129.9834,0.149287,29.533,-1799.134191445,-1810.386682833,-1820.461967337,-1676.576663673
OC12CC1OCCCC2,1.4104,78.44,-0.2315,0.0784,0.3099,1113.6173,0.183696,33.49,-1980.6995280321,-1994.187833987,-2006.042106506,-1838.019041648
OC1C=CC2OCC12O,1.3098,68.1,-0.252,-0.0093,0.2426,966.9386,0.135832,30.864,-1670.0392749111,-1680.1478173921,-1689.630105891,-1554.01976341
CC1OC2C1NC2=N,4.0834,66.5,-0.2342,0.0187,0.253,843.4291,0.131224,27.176,-1517.87524501,-1527.641167577,-1536.531715089,-1410.096809206
CC1CC2OC1C21CO1,0.2477,74.43,-0.2543,0.0783,0.3326,1010.9529,0.159886,30.455,-1832.9719867611,-1845.074752844,-1855.743660862,-1703.394515806
COC1OCCN2CC12,1.0977,74.94,-0.2304,0.0878,0.3182,1080.6287,0.172181,31.725,-1849.7729127271,-1862.311170056,-1873.573074079,-1713.936039497
OCC12CC3C(O1)C3O2,2.1184,65.88,-0.237,0.0692,0.3062,958.7318,0.13668,28.519,-1670.8230336521,-1681.3934227571,-1690.875711256,-1554.357363252
OCC1CCC1(O)C#C,1.1519,78.13,-0.2551,0.0337,0.2889,1277.3853,0.156469,36.68,-1825.9620837221,-1836.642286902,-1847.3111949201,-1698.223214137
c1ncn(n1)CCO,2.3734,62.32,-0.2621,0.006,0.2681,1108.5653,0.121178,25.88,-1436.823045025,-1445.4895718241,-1453.787123331,-1336.360109143
COC1CCCCO1,1.5066,71.88,-0.2472,0.0906,0.3378,1074.7376,0.178305,30.246,-1843.4501320431,-1856.189819761,-1867.452351293,-1709.9890078871
CC#CCC1CCC=C1,0.1803,93.77,-0.2321,0.0286,0.2608,1793.4384,0.182324,34.847,-2086.842675382,-2099.3803052021,-2111.23520523,-1947.4133131271
CC(CO)CC#N,4.9239,61.15,-0.2819,0.0339,0.3158,993.6555,0.135494,28.99,-1511.298323181,-1520.264799282,-1529.155974303,-1407.252938418
COC(CO)C1CN1,2.2654,68.21,-0.2361,0.0628,0.2989,1111.1858,0.164096,32.837,-1691.395288708,-1702.3804612621,-1713.049996789,-1565.7234337691
COC1CC1(O)C1CN1,1.8288,76.1,-0.2248,0.0632,0.288,1294.0117,0.169669,35.046,-1835.1431679011,-1847.017520708,-1858.279424731,-1700.1992399781
c1c(ncnn1)N(=O)=O,1.1613,60.99,-0.2737,-0.131,0.1427,1029.7012,0.066388,23.317,-1110.788821404,-1116.380554103,-1122.305494081,-1033.868768184
CC1N2CC3(CO3)C12C,0.83,79.17,-0.2338,0.0743,0.3081,1073.3503,0.16955,33.929,-1887.742227299,-1899.9648476011,-1911.226751624,-1752.209068425
COCCC#CC1CC1,1.2087,91.52,-0.2304,0.0549,0.2853,2456.9654,0.180763,36.405,-2007.414468689,-2019.456993908,-2031.311893936,-1868.991003361
COC1(C)COC(=O)O1,5.0067,64.54,-0.2856,0.0415,0.3271,1107.9996,0.134714,31.498,-1668.7503714251,-1678.388282156,-1687.870570655,-1553.253574921
CCC1(COC1)OC=O,3.6472,72.18,-0.2724,-0.0015,0.2709,1251.0485,0.157296,33.438,-1810.1281491251,-1821.178582615,-1831.847490633,-1681.9682210011
CC1(CO)CC(C1)C#N,3.2848,79.37,-0.2744,0.032,0.3064,1271.6425,0.170098,35.498,-1930.2076438561,-1941.969045043,-1953.230949066,-1795.591275631
CC1(C)CC2OC12C#C,1.864,82.55,-0.2425,0.02,0.2626,1094.1301,0.156162,35.298,-1873.9389118261,-1885.1342998951,-1895.803207913,-1745.4256961351
CC1CC1CC(C)(C)O,1.3003,89.34,-0.2486,0.0646,0.3132,1571.1981,0.225994,42.025,-2287.691363539,-2302.9184969331,-2317.145380981,-2121.1950280781
CC1CC1C1C2CC1O2,2.1142,82.03,-0.2313,0.0788,0.3101,1261.0113,0.182349,32.575,-1982.1923719431,-1995.6135344351,-2007.467806954,-1840.5905735301
CCC1C(O)C1(C)C#N,3.6795,81.24,-0.2603,0.0335,0.2938,1344.812,0.1691,37.143,-1930.9280241881,-1942.2576991831,-1953.518975697,-1796.793582875
CC1NC(C#N)C1C#N,7.0739,73.8,-0.273,-0.008,0.2649,1150.0389,0.124616,31.141,-1629.248679875,-1638.0218832041,-1646.911175698,-1520.578553782
c1coc2c1CN=CN2,1.8854,72.65,-0.1883,0.006,0.1944,987.8212,0.116339,26.246,-1585.816899458,-1594.95845057,-1603.254747059,-1482.21390854
NC1=COC(=O)C(=N)O1,5.3747,64.58,-0.2434,-0.0615,0.1819,1071.1211,0.088948,28.508,-1352.6822457421,-1359.249127427,-1366.359431906,-1263.579105287
CCC(O)CCCOC,2.3546,87.65,-0.2499,0.07,0.3199,2503.8801,0.225981,41.647,-2235.163840167,-2249.905909104,-2264.132793152,-2069.5039742031
CCN=C1OCC1OC,1.2327,79.78,-0.2435,0.0182,0.2617,1482.2914,0.169293,34.659,-1863.58250329,-1875.098548458,-1886.360452481,-1729.794446945
c1c(=O)c(noc1F)F,2.4266,53.29,-0.2778,-0.0821,0.1957,1027.2099,0.05203,24.453,-1101.4320347051,-1106.1201544441,-1111.451470908,-1031.2457805641
CC12CC1OC(=N)C=C2,4.2651,81.54,-0.234,-0.0352,0.1988,1113.2843,0.148563,31.007,-1805.6427147931,-1816.687500702,-1826.763412715,-1683.015533522
CC#CC1OCC1C#C,1.4734,82.53,-0.2475,0.0223,0.2698,1379.9451,0.133058,33.751,-1734.9274705651,-1743.8914366301,-1753.374352638,-1622.262622178
N#CC12C3CCC1NC23,4.9255,76.94,-0.2408,0.0194,0.2602,1002.0525,0.139658,27.515,-1731.5891226851,-1742.3772574131,-1751.860173421,-1614.972222616
Cc1c(oc(=O)o1)NC,4.8813,68.64,-0.2324,0.0168,0.2492,1219.9112,0.123403,31.284,-1606.4845358821,-1615.188713221,-1624.0780057151,-1497.774249213
OC1CN2C3CCC1C23,0.7699,76.33,-0.2196,0.0664,0.286,968.0212,0.174679,29.693,-1919.267024441,-1932.533819719,-1943.795723742,-1782.720438532
c1c([nH]nc1N)CO,2.3059,64.31,-0.2008,0.0234,0.2242,1065.0681,0.121111,28.481,-1436.397593923,-1444.882143112,-1453.17906711,-1335.595175672
CC1C2CC(C)(C)C1O2,1.7169,84.42,-0.2404,0.0827,0.3231,1112.2998,0.206113,35.756,-2155.910080976,-2170.8065171271,-2183.847409165,-2000.3480898401
CC1OCC2(CC2)O1,0.9993,68.37,-0.2454,0.0896,0.335,962.1671,0.153398,29.025,-1706.4818600861,-1717.625164908,-1727.701076921,-1586.428720733
OC12COC1C2C1CO1,3.1007,68.59,-0.2379,0.0639,0.3018,1188.7737,0.134503,30.656,-1630.5576636491,-1640.5281541501,-1650.011070158,-1515.025726641
C#Cc1cn[nH]c1C#N,2.051,77.67,-0.2532,-0.062,0.1912,1096.1193,0.079063,27.265,-1380.228008315,-1386.2332694451,-1392.751205428,-1297.2964188751
COC12CC3C1CC23C,0.8781,83.46,-0.2436,0.0993,0.343,1098.3431,0.181467,33.671,-1991.9388417311,-2005.1265708751,-2016.981470903,-1850.121807731
CC1CCCC2CC12C,0.1951,91.79,-0.2524,0.0817,0.3341,1215.1398,0.230838,36.96,-2352.369343678,-2368.8627902341,-2383.089674282,-2183.982951109
OC1C2NCC1(O)C2=O,1.5785,63.94,-0.2212,-0.0327,0.1885,946.0283,0.124804,30.443,-1556.1670992081,-1565.438544683,-1574.328464686,-1446.303450997
C#CC1OCC=CC=C1,1.3751,84.23,-0.2249,-0.0345,0.1904,1197.4146,0.135594,31.138,-1760.296404417,-1770.345333543,-1779.828249551,-1644.918207114
CCCc1ccn(c1)C,1.9543,91.51,-0.1966,0.0478,0.2444,1752.7528,0.19443,35.945,-2131.1172003861,-2144.4247837491,-2156.872679782,-1984.3334326511
C1C2NC3C2OC=NC13,2.1871,70.17,-0.2417,0.0165,0.2582,841.9674,0.141474,24.933,-1678.4096174621,-1689.8622842211,-1699.345200229,-1560.678888918
O=CC1CCCOCC1,2.2842,79.8,-0.2441,-0.0196,0.2246,1361.4211,0.183506,33.046,-1995.5570586251,-2008.658819036,-2020.5137190641,-1854.0895471381
C1C=CCNC=C1C=O,5.7698,84.12,-0.2068,-0.018,0.1888,1235.7113,0.149249,31.295,-1815.70984168,-1826.438990562,-1836.514902575,-1693.803040741
Cn1c2c(cno2)nn1,2.3204,66.29,-0.262,-0.0409,0.2211,958.3619,0.091073,24.821,-1309.669013828,-1316.955020827,-1324.065952815,-1219.130132781
CC#CCOC(C)CO,2.2859,85.33,-0.2464,0.0355,0.2819,2012.8766,0.178797,38.976,-1964.182863643,-1975.6280002941,-1987.4822728131,-1826.274583204
COC(C)CC1COC1,2.3327,82.35,-0.2397,0.0754,0.3151,1657.6355,0.203934,36.97,-2093.5676893351,-2107.3998702221,-2120.44076226,-1940.591662788
OC1C2CC2OC2CC12,0.4466,73.29,-0.2265,0.0664,0.2928,1003.3704,0.160649,31.171,-1835.136892811,-1847.140512472,-1857.80942049,-1705.733869358
CC(C)C(=O)NC=NC,1.8219,87.97,-0.2472,-0.0126,0.2345,1868.913,0.18055,37.997,-1970.582200425,-1982.443375543,-1994.298275571,-1830.584942525
Cc1c(n(nn1)C)C=O,1.5133,75.34,-0.2672,-0.0725,0.1947,1136.496,0.123805,30.438,-1592.693770589,-1601.340844609,-1610.230764612,-1484.299120947
C1COCCC1(CO)O,3.085,74.2,-0.2377,0.0583,0.2959,1219.4556,0.183236,35.08,-1938.9281364291,-1951.961498359,-1963.816398387,-1796.5808573241
CC12C3CC(O)(C13)C2O,1.3979,75.2,-0.2426,0.0735,0.3161,1031.8923,0.158227,33.705,-1833.2204803251,-1844.791746285,-1855.460654303,-1703.940448636
c1c(ocn1)NCC#N,1.8795,69.8,-0.2229,-0.003,0.2199,1460.4931,0.102422,27.631,-1468.10123113,-1475.578000865,-1483.281928858,-1372.699155333
C1OC1C12CC1C1OC21,1.5804,71.43,-0.2311,0.0538,0.2849,1106.2519,0.135186,28.753,-1666.6576289101,-1677.1646396061,-1686.646928105,-1550.6738854221
COC(C#N)C1NC1C,4.2587,76.4,-0.2615,0.0194,0.2809,1247.4879,0.157633,35.047,-1795.145116732,-1805.754411395,-1816.423319413,-1667.704941431
CC1=CCC2OC=NC12,1.486,77.01,-0.2394,0.0146,0.254,1032.4114,0.150008,28.797,-1825.6941373791,-1837.0100071761,-1847.085919189,-1702.9326691821
CC1=CC2NCC1C2=O,2.0037,77.48,-0.2129,-0.0008,0.2121,1011.2754,0.149588,29.908,-1809.174335445,-1820.3822736941,-1830.458185707,-1686.3425862401
CC1(O)CCC(CO)C1,2.0212,81.44,-0.2581,0.0654,0.3235,1431.9836,0.205203,38.178,-2122.044047755,-2136.2326537541,-2149.273545792,-1967.6718136831
c1cn2c(n1)C(=O)CC2,5.9817,75.41,-0.2419,-0.0491,0.1928,1001.5949,0.116279,25.465,-1606.315108452,-1615.4334417311,-1623.730365729,-1502.98445644
COC(=O)CCCO,2.8751,65.54,-0.2662,0.0179,0.2842,1612.8018,0.151366,32.81,-1679.4669701271,-1689.256738036,-1699.333277558,-1561.596307076
OC1C2C3CC1C23C=O,2.38,74.83,-0.2448,-0.0185,0.2263,1090.4318,0.13608,29.496,-1712.2681205751,-1722.5536205941,-1732.036536602,-1596.4174089951
CC(=O)CCC#CC=O,4.79,81.89,-0.2591,-0.0603,0.1988,2305.3296,0.131334,34.628,-1739.0658924201,-1747.4500401691,-1756.932328668,-1627.8104292471
CCN=c1cccno1,2.7027,82.81,-0.2313,-0.0732,0.158,1272.3413,0.135947,30.443,-1677.388660319,-1687.291379848,-1696.774295856,-1561.966537386
CC12COC3(CC3)C1N2,1.2504,79.4,-0.2311,0.0912,0.3223,1125.1799,0.171612,32.359,-1908.413628777,-1921.09997823,-1932.361882253,-1772.388502847
CC1C=CC(=O)C1C#N,6.0112,75.55,-0.2623,-0.0683,0.194,1088.5571,0.12453,30.169,-1707.7381331041,-1716.7924604651,-1725.682380468,-1599.21923668
CCC1(CO)CC(C)C1,1.3355,89.1,-0.2613,0.0721,0.3334,1466.1407,0.227269,40.405,-2286.913252379,-2302.350601288,-2316.577485336,-2120.040411518
CC1CCC(O)C1=O,2.7125,67.11,-0.2507,-0.0278,0.2229,946.1105,0.153838,30.163,-1734.948178362,-1745.9101330831,-1755.986045096,-1614.9257869501
COCCC1OC1C=O,3.1245,75.07,-0.2612,-0.0422,0.219,1930.6276,0.155801,34.315,-1792.176371653,-1802.7310730331,-1813.399981051,-1665.473519427
CC12COC1C(=O)N2,4.6781,61.57,-0.2379,0.0083,0.2462,827.2463,0.118784,26.679,-1470.4851378211,-1479.378195369,-1487.675746876,-1369.367082543
CC#CC(OC=N)C=O,2.6414,79.6,-0.2529,-0.0475,0.2054,1668.6837,0.119756,34.057,-1604.9295685801,-1612.4897970121,-1621.3797170151,-1499.907779813
CC1CC2OC12CC#N,4.6955,75.53,-0.2668,0.0257,0.2925,1176.6068,0.146618,32.164,-1790.477077281,-1801.017973463,-1811.093885476,-1668.806847235
CN=C1CCC2(O1)CC2,2.5849,82.94,-0.2336,0.0335,0.2671,1281.8123,0.170729,33.093,-1932.063815478,-1944.2475302221,-1955.509434245,-1797.6043245031
CC12CCC(O)(CO1)C2,1.4443,77.19,-0.238,0.0645,0.3025,1062.2341,0.183382,33.757,-1999.8623978741,-2013.346311266,-2025.201211294,-1857.0375844201
OC12CC1C1(O)CC21O,2.4858,67.63,-0.1967,0.0462,0.2429,995.4357,0.132922,34.088,-1625.8256182801,-1635.4704316101,-1644.9533476181,-1509.8895654761
CC1COC2=C1N=CO2,1.6826,69.89,-0.2034,0.013,0.2164,1038.6554,0.126132,27.613,-1634.1884307231,-1643.752922901,-1652.642842904,-1525.139916703
CC1(C#C)C2CN=CN12,1.6766,80.22,-0.239,-0.0133,0.2258,1084.8404,0.13553,31.321,-1706.9738271421,-1716.9976559081,-1726.480571916,-1590.9593357131
CCCN1C2CC1C2O,2.0668,84.43,-0.1994,0.0723,0.2717,1448.316,0.193191,35.556,-1998.047014337,-2011.7028651951,-2024.150761228,-1850.268644837
OCC1=CC(O)CC1=O,1.9048,72.23,-0.242,-0.0493,0.1928,1291.9194,0.134786,32.708,-1701.6431381871,-1711.046360552,-1720.52927656,-1586.9790461261
CCCc1noc(=O)o1,4.6374,67.2,-0.2834,-0.0137,0.2697,1561.495,0.123246,29.866,-1594.3692196191,-1603.266042221,-1612.1553347151,-1485.881071136
CC1OC(=N)CC1(C)O,3.4446,76.17,-0.2515,0.0336,0.2851,1139.3417,0.169905,35.6,-1895.468118107,-1907.474247804,-1918.736151827,-1759.907976346
OC1C=CC(O)C11CC1,1.083,76.32,-0.2625,-0.0001,0.2624,1079.0039,0.159619,33.166,-1854.8582456631,-1866.470927217,-1877.139835235,-1726.053238287
O=C1OC2(CC1C2)C#N,4.4227,66.6,-0.2884,-0.0131,0.2753,1019.7111,0.102323,26.321,-1514.2225151211,-1522.4033499541,-1530.107277947,-1417.469412447
CC1C(C)C1(C)CCO,1.3737,89.61,-0.2512,0.0781,0.3293,1612.8325,0.226332,42.056,-2283.5899647151,-2298.5403666401,-2312.767250688,-2117.2059533651
C1COC2(C1=NO)CC2,0.9696,76.15,-0.2266,0.003,0.2296,1146.3795,0.147169,31.915,-1719.0038021811,-1729.781896765,-1739.857808778,-1596.573658736
Cc1c(c(c[nH]1)CO)O,1.7607,76.53,-0.1789,0.0542,0.2331,1325.0446,0.146158,35.607,-1767.0678540361,-1776.663094155,-1786.739006168,-1646.75304343
CC(O)C1OCOC1=N,2.7189,68.69,-0.2681,0.014,0.2821,1144.1763,0.147314,32.53,-1706.8313825991,-1717.229206729,-1727.305118742,-1584.829827801
OC1CNC(=O)C1C#N,5.8202,65.93,-0.2654,0.0072,0.2726,1046.8992,0.113796,29.811,-1546.297010147,-1554.523025628,-1562.819949626,-1443.623987567
OC1CCC2=C1ON=C2,2.329,70.29,-0.2488,-0.016,0.2328,1032.9159,0.12657,27.649,-1620.4390810241,-1630.1121322591,-1639.002052262,-1510.7298000271
CC1C2OC2C1(O)C#N,2.3848,68.85,-0.2746,0.0008,0.2753,1031.6744,0.122237,31.821,-1603.1650132721,-1612.002222519,-1620.892142522,-1494.088888856
C1COCC(=C1)NC=O,3.9849,79.13,-0.221,-0.0055,0.2156,1301.5717,0.149246,30.724,-1769.943100274,-1780.7732781051,-1790.849190118,-1647.770863028
COc1conc1C#N,6.2177,67.44,-0.2613,-0.0611,0.2002,1145.0875,0.089249,27.473,-1377.468851242,-1384.1442919841,-1391.2545964631,-1288.073291593
Cc1cc(coc1=O)O,3.9928,72.88,-0.2167,-0.0526,0.1641,1152.8434,0.111997,30.314,-1598.7642926551,-1607.034233766,-1615.3311577641,-1496.136450723
OCC1C2CC(=O)C12,2.8051,64.93,-0.2455,-0.0173,0.2282,931.973,0.130356,27.899,-1573.9783146641,-1583.521471536,-1592.411391539,-1467.1235721081
CC1CNC2=CC=CN12,2.8111,82.23,-0.1756,0.0555,0.2311,1088.5027,0.162742,30.392,-1887.966248012,-1900.036383627,-1910.705291645,-1758.470980736
COC(=O)C1NC1C=O,2.1505,67.61,-0.2559,-0.0395,0.2163,1265.2139,0.12229,31.591,-1577.2595592251,-1585.639314411,-1594.529234414,-1469.639883198
OC1C2CC(=O)C12C=O,3.3321,68.54,-0.2512,-0.0411,0.2101,1053.8203,0.110153,30.515,-1554.9465942031,-1562.9674142411,-1571.2643382391,-1452.836447196
CC1CC1CC#CC#N,5.662,91.51,-0.278,-0.0347,0.2432,1981.8365,0.14679,33.848,-1840.5096248691,-1850.5416112521,-1860.617523265,-1720.1835191011
CN=c1ccocc1F,3.2387,75.46,-0.2183,-0.0328,0.1854,1149.0142,0.112231,28.921,-1550.3143227651,-1558.709765676,-1567.006689674,-1447.900461402
CCC(C)(O)C(O)C#N,3.84,75.3,-0.276,0.0124,0.2884,1301.8434,0.16736,39.395,-1882.9995142771,-1893.982804304,-1905.2440808181,-1748.711333259
CC12NC1CC(O)C2O,3.3533,73.98,-0.238,0.0663,0.3044,1045.7053,0.172544,33.209,-1872.569059679,-1885.1939132501,-1896.455817273,-1736.2151190331
CC(C)Oc1cc[nH]n1,1.694,78.47,-0.212,0.0307,0.2427,1374.552,0.159658,33.413,-1830.9928233751,-1842.241549709,-1852.910457727,-1702.467057504
CNC(CO)C#N,3.4684,57.75,-0.2423,0.0243,0.2666,831.3134,0.124754,27.937,-1384.050165634,-1392.296261403,-1400.594440419,-1286.213982426
CC1(CO1)C1=CON=C1,3.4978,70.15,-0.2561,-0.0164,0.2397,1153.4393,0.123891,29.035,-1608.1919878711,-1617.509869012,-1626.399789015,-1499.10017573
CCCC1(CC#N)CN1,4.6135,82.73,-0.2585,0.0334,0.2919,1409.1426,0.181919,36.201,-1988.2666590631,-2000.6160361831,-2012.470936211,-1847.9512541001
CC1C(=N)OCC11CO1,3.3538,72.8,-0.259,0.0217,0.2807,1095.781,0.147647,31.252,-1750.037887285,-1760.815981869,-1770.891893882,-1627.748933365
OC12C3NC1C(=O)OC23,2.9789,60.9,-0.2426,-0.008,0.2345,899.6364,0.102335,26.273,-1432.473780146,-1440.763801545,-1448.467729538,-1335.213022691
CNC(=N)c1nc[nH]n1,5.3456,73.51,-0.2137,-0.018,0.1958,1280.3015,0.127119,29.996,-1551.559300621,-1560.437925462,-1569.327845465,-1442.361439459
N#CCNC12CC(C1)C2,4.1394,81.43,-0.2438,0.0235,0.2673,1477.9032,0.16066,31.193,-1835.06221924,-1846.770282162,-1857.438562671,-1706.652542534
O=C1CCCC2NC12,3.3017,68.03,-0.2327,-0.0125,0.2202,852.3817,0.144919,26.508,-1657.4696421321,-1668.321155269,-1677.8046987859,-1543.150680021
O=C1C2CC3OC3C1O2,2.9595,63.54,-0.2562,-0.0205,0.2357,857.3795,0.113605,25.893,-1544.3573798281,-1553.6150201051,-1561.9113165941,-1440.6433198171
C1C=CC2CCOCC12,1.2507,83.28,-0.2353,0.0208,0.2561,1158.2451,0.186359,30.19,-2047.7676899521,-2061.8728372541,-2073.727109773,-1904.8292973691
CCC1(O)CC1C#N,4.6112,69.42,-0.2805,0.027,0.3075,1040.584,0.140609,31.776,-1654.8284567511,-1664.477035135,-1673.960578652,-1541.849853864
CC(N)(CN1CC1)C#N,4.6853,80.18,-0.2532,0.0318,0.285,1361.3279,0.170085,36.348,-1862.121034829,-1873.686653208,-1884.947929722,-1727.395480038
COC(CO)C(O)CO,3.1365,71.59,-0.2447,0.0657,0.3104,1498.2622,0.179846,38.973,-1867.6111110701,-1879.325449082,-1891.18034911,-1727.253035495
C#Cc1c(oc(n1)N)N,3.4353,75.95,-0.1818,0.0119,0.1938,1183.7471,0.100997,32.005,-1454.609160121,-1461.6981292941,-1469.401429778,-1358.426463128
COC1CN(C)C1C=O,3.6888,77.8,-0.223,-0.024,0.199,1346.6194,0.167985,34.946,-1853.406189837,-1864.905919771,-1876.167823794,-1719.254178272
CC12COCC11CC2C1,1.6213,82.04,-0.2404,0.0912,0.3316,976.045,0.184628,31.152,-1991.685955604,-2005.607870278,-2017.462770306,-1848.938953266
c1cnnc(n1)C(=N)N,1.1757,73.36,-0.2415,-0.0777,0.1638,1097.1843,0.103087,27.65,-1412.534054162,-1420.344031176,-1428.047959169,-1315.631604346
c1nc(=O)nnn1C=O,4.9059,63.55,-0.2698,-0.1107,0.1591,1085.3608,0.065116,24.907,-1159.074383936,-1164.417623071,-1170.342563049,-1082.018788772
O=C1C2C3NC2(C#C)C13,2.331,73.03,-0.2364,-0.0075,0.2289,992.8503,0.100291,27.689,-1475.416731052,-1483.430020982,-1491.133948975,-1379.087196953
OC12C3CC(C13)C21CO1,0.9487,71.44,-0.234,0.0739,0.3079,942.1695,0.135731,29.335,-1682.4871709441,-1693.070737738,-1702.553653746,-1565.9524745541
CC12OC1CCOC2=O,4.6713,68.12,-0.2648,-0.0112,0.2536,1016.3032,0.135978,30.13,-1701.1517986401,-1711.24214336,-1720.724431859,-1585.185625404
CC1=CC(=N)N=C(F)O1,3.6828,69.29,-0.2437,-0.0313,0.2124,1121.5687,0.100951,27.955,-1461.191729531,-1468.887499907,-1476.5914279001,-1364.862195432
CC1C2C3CC(CN12)O3,2.6445,77.35,-0.213,0.0746,0.2875,982.8282,0.173411,30.073,-1891.0906153231,-1904.2187311121,-1915.480635135,-1754.7517348931
OCC(O)(C=O)C#N,3.3341,54.9,-0.2842,-0.0611,0.2231,885.3737,0.092522,29.378,-1299.7826095331,-1305.96545571,-1313.077015207,-1213.387170413
NC1=CC2=C(ON=N2)O1,5.1586,73.86,-0.1921,-0.0688,0.1234,1127.5351,0.077424,28.226,-1289.1557446181,-1294.992205827,-1301.5101418101,-1205.769211153
C1C(=NO)C=C(N1)CO,1.6629,79.41,-0.1883,-0.0189,0.1694,1436.5088,0.136256,32.725,-1616.439338658,-1625.9963007281,-1635.479216736,-1500.916814285
COC12C(O)C3C1NC23,1.7662,71.54,-0.226,0.0567,0.2827,1028.2697,0.147045,31.233,-1676.0232007351,-1686.86341871,-1696.939330723,-1553.483870724
OC1C(OC1=N)C1CN1,1.0659,69.88,-0.2549,0.0061,0.2611,1206.3959,0.135988,31.161,-1612.555057948,-1622.264504705,-1631.747420713,-1497.082734295
CC12CC1C1COC21,1.7834,70.82,-0.2384,0.0708,0.3093,837.7956,0.154526,27.497,-1726.0708085391,-1737.7638112451,-1747.840350767,-1605.1422941311
CC1(C)OC1(CO)C=O,3.4601,72.97,-0.2524,-0.038,0.2144,1209.7949,0.154826,36.825,-1803.8944747191,-1814.3186542271,-1824.987562245,-1676.2767143711
COC1C=CC(C)C1C,1.0755,87.95,-0.2402,0.0206,0.2609,1371.4862,0.204993,37.056,-2166.3700284971,-2180.658408427,-2193.699300465,-2012.021012258
CC1=CC=C(N1)C1CO1,3.1023,82.71,-0.1918,0.0313,0.2231,1395.1715,0.148021,31.549,-1812.669560575,-1823.271952639,-1833.347864652,-1691.169385468
c1nc(c(c(n1)N)F)N,2.3522,69.17,-0.2206,0.0028,0.2234,1031.674,0.103023,29.723,-1429.790551662,-1437.420433593,-1445.124361586,-1332.749422357
C1CC(C1)(CC#N)O,3.1996,68.05,-0.2746,0.0217,0.2963,981.8406,0.141779,30.022,-1656.458097624,-1666.527107038,-1676.010650555,-1543.06973136
CCOC1C2CC1OC2,1.1245,79.17,-0.2262,0.0843,0.3105,1398.2715,0.18307,32.322,-1966.0867259491,-1979.4307048341,-1991.285604862,-1824.35064061
CCCC1OCC1O,2.292,71.76,-0.2435,0.0626,0.3061,1260.2939,0.175728,32.771,-1825.3126119071,-1837.2804635551,-1848.542995087,-1693.3280164281
O=CCC1=CC2CC1O2,1.1612,74.22,-0.2347,-0.0332,0.2014,1276.1775,0.135298,29.014,-1708.8726693761,-1719.0803582791,-1728.562646778,-1593.863447365
CC1(C)COCC1C=O,1.6485,78.5,-0.2531,-0.0285,0.2246,1177.9974,0.181297,35.116,-1998.033209139,-2010.7509340421,-2022.6052065611,-1856.905180021
CC(C)C(O)C(C)O,2.2745,74.45,-0.2551,0.0619,0.3169,1170.0843,0.197571,38.198,-1968.0000008901,-1981.0565806531,-1993.505104195,-1822.7599052951
CC(=O)CC1(C)CCO1,3.3136,78.87,-0.2369,-0.0104,0.2264,1276.9627,0.179836,36.164,-1994.6396404671,-2007.041728343,-2018.896628371,-1854.166103236
c1ccc2c(c1)CC=C2,0.667,89.7,-0.2124,-0.0178,0.1946,1046.2454,0.140078,26.763,-1896.857423033,-1907.958057243,-1917.440345742,-1780.346571985
CCc1c(c(c[nH]1)O)C,1.9186,83.43,-0.1781,0.0506,0.2287,1329.4617,0.169952,36.809,-1954.1358170441,-1965.5043975971,-1976.76630162,-1820.2178663361
O=C1CNCCC11CN1,1.9478,75.68,-0.221,-0.0274,0.1936,1091.7514,0.162135,30.831,-1812.038286521,-1823.9703701561,-1834.639278174,-1682.536744155
CC12CC1(O)C(O)C2=O,1.8629,71.05,-0.2346,-0.0057,0.2289,1037.871,0.133957,33.161,-1678.5890850361,-1688.1353794531,-1697.6182954611,-1563.108603766
C(=O)c1nc(=O)onn1,3.0962,57.11,-0.2947,-0.1657,0.129,1064.3018,0.051273,24.98,-1075.3050699811,-1079.505615227,-1084.836931691,-1006.212564027
OC12CC3C(C1)C(=O)C23,3.8288,71.7,-0.2343,-0.0054,0.2289,952.4086,0.13698,28.7,-1725.1000521161,-1735.7639400621,-1745.24685607,-1608.5973586851
CC1CCOCC(=O)O1,4.2617,72.22,-0.2521,0.0132,0.2652,1175.3113,0.159401,32.192,-1830.2165947421,-1841.69498937,-1852.363897388,-1701.5383441841
CC12COCC(O)C1N2,1.0071,74.5,-0.2453,0.0673,0.3125,1136.498,0.171782,33.391,-1859.3198346531,-1871.686782025,-1882.948686048,-1723.4421733381
OC12CC3(CCC13)OC2,0.9977,76.11,-0.2258,0.0605,0.2862,974.8059,0.159855,30.734,-1803.6679439701,-1815.9928482391,-1826.661756257,-1673.6060360671
[O-]C(=O)C1[NH+]=CN2CC12,2.843,66.75,-0.2,0.008,0.208,1725.5663,0.111921,30.234,-1557.305400534,-1564.6560409601,-1572.952964958,-1459.392033719
CC1COCC2NC12,1.9952,70.67,-0.2399,0.0681,0.308,897.3151,0.167942,28.602,-1764.452396524,-1776.76035805,-1787.429893577,-1636.948842814
CC12CC3(O)CCN1C23,2.0119,78.13,-0.2317,0.0713,0.303,1043.8349,0.171428,32.623,-1908.6740450121,-1921.399300023,-1932.661204046,-1772.419878297
C(CC=O)COC=O,2.8057,64.46,-0.2633,-0.0339,0.2294,1738.8714,0.127601,29.579,-1553.729854252,-1562.2256986031,-1571.116246115,-1449.072020705
C#CCOC1(CC1)C#C,1.2274,82.04,-0.2475,0.0208,0.2683,1402.3873,0.131704,35.137,-1723.545712323,-1732.688518453,-1742.171434461,-1609.482146375
CCOc1ccncn1,2.2053,78.29,-0.2534,-0.025,0.2284,1383.8242,0.137911,29.187,-1730.01721264,-1740.100027252,-1749.58294326,-1614.3779715931
COC(C)C1(CO)CC1,0.9117,82.43,-0.245,0.0761,0.3211,1338.2194,0.203323,39.46,-2093.8042602281,-2107.4588560681,-2120.499748106,-1940.215784897
COC1C2C3N2C1C3=O,2.9673,68.71,-0.2506,-0.0169,0.2337,1025.1055,0.12398,28.25,-1588.0301237011,-1597.4622114801,-1606.352131483,-1478.785199364
CCc1nc([nH]n1)C,2.6814,70.63,-0.2449,0.0169,0.2618,1086.5386,0.1433,29.052,-1634.245534042,-1644.107465486,-1653.591009003,-1521.9452683841
OC(C#N)C#CCC=O,3.3459,72.25,-0.2703,-0.0459,0.2244,1833.0038,0.097392,32.47,-1483.071085834,-1489.3160554021,-1497.019983395,-1390.6484227691
O=CCC1COC2CC12,3.0187,75.03,-0.2359,-0.0257,0.2103,1324.4475,0.159181,30.996,-1856.8587443551,-1868.51472403,-1879.183632048,-1728.689403596
c1cncn(c1=O)C=O,1.7181,67.98,-0.2666,-0.0906,0.1759,1031.519,0.091083,25.663,-1439.503763473,-1446.655483546,-1453.766415534,-1349.436141685
CC(O)C1NC1C(N)=O,4.9889,72.52,-0.2299,0.028,0.2579,1310.944,0.158896,35.664,-1766.066977181,-1776.938570606,-1787.607478624,-1637.725698956
C1CC1CCCC(=O)N,3.3297,83.67,-0.2427,0.0359,0.2786,2126.8231,0.193213,37.574,-2069.972095917,-2082.886858646,-2095.334754679,-1923.923141221
CC1CC1C1=NC=CO1,1.0564,79.31,-0.2256,0.0085,0.2341,1200.87,0.149001,30.068,-1818.5091593291,-1829.5137846621,-1839.589696675,-1696.3720625871
OC1CC11CCC2CC12,1.2682,82.26,-0.2402,0.0833,0.3235,1161.5053,0.183953,32.976,-2027.105701109,-2040.670563162,-2052.52546319,-1884.7753647471
CC12CCC(C1)C1CC21,0.1432,87.47,-0.2565,0.0864,0.3429,1024.1863,0.209605,32.275,-2223.894406036,-2239.6724923321,-2252.71338437,-2067.6622352881
OC1C2CC1C1CC1O2,0.2066,73.61,-0.2295,0.0711,0.3006,983.0714,0.161271,30.011,-1834.8187457481,-1847.2239711691,-1857.892879187,-1704.752445282
COCC(COC)OC,0.9095,81.09,-0.2427,0.0832,0.3259,1764.5213,0.201934,39.585,-2036.8967240361,-2049.9464012001,-2062.9866657291,-1884.3907017301
NC1=NCC(=O)C11CN1,4.404,71.67,-0.2306,-0.0339,0.1967,1027.6968,0.125626,30.209,-1580.994492793,-1590.246485489,-1599.136405492,-1471.218068333
CCC12OC1CC2CO,1.0519,78.61,-0.2452,0.0773,0.3225,1302.6674,0.180966,35.577,-1963.9375076241,-1976.554203578,-1988.409103606,-1822.855914172
C1CC1Oc2n[nH]nn2,0.5968,67.07,-0.253,-0.0262,0.2268,1249.9916,0.114098,26.98,-1439.33621857,-1448.0109029861,-1456.3078269841,-1336.352579035
C1NC1C1C2CCN12,2.5294,70.95,-0.2182,0.069,0.2873,880.6339,0.15604,27.134,-1659.593132588,-1671.1713011471,-1681.247840669,-1538.945742212
CC(CC#CCO)C=O,0.8878,81.6,-0.249,-0.0273,0.2217,2015.9052,0.155679,36.8,-1848.3823527831,-1858.4544997421,-1869.12340776,-1722.9345185571
CC1(C)C2CC2OC1=N,2.7272,78.93,-0.2472,0.0278,0.2749,1036.9109,0.171019,33.578,-1934.946591824,-1947.3806826591,-1958.642586682,-1799.1618018411
OC1(CNC1C#N)C#C,4.5866,72.15,-0.2565,-0.0036,0.2528,1104.0325,0.110965,32.358,-1527.2339142361,-1535.033223597,-1543.329520086,-1425.16079026
Cc1c(nc([nH]1)CO)O,3.0346,73.45,-0.1827,0.0334,0.2161,1324.2218,0.135818,33.53,-1665.957328866,-1675.1748085671,-1684.657724575,-1550.847705415
OC(C#N)C1CC=CC1,3.431,76.68,-0.2514,0.0094,0.2607,1229.4887,0.148273,31.936,-1813.690517718,-1824.304204944,-1834.380116957,-1691.933063921
C1C=C(CO1)NC(=O)N,4.0259,73.33,-0.2105,0.018,0.2285,1410.9471,0.136706,31.936,-1664.052211542,-1673.6116836481,-1683.094599656,-1548.816458782
CC(C#N)N1CC2CC12,4.193,79.78,-0.2296,0.0298,0.2594,1205.1261,0.159225,32.388,-1842.413487175,-1853.907569528,-1864.576477546,-1713.791712427
CC1(C)OC1C1(C)CO1,2.2733,78.26,-0.2607,0.0783,0.3391,1271.4307,0.178424,37.374,-1969.5028849451,-1981.7989238,-1993.653823828,-1828.8931782611
CC12CC3(CCC13)CC2,0.102,90.71,-0.227,0.0819,0.3089,1085.6042,0.208121,33.069,-2170.077351669,-2185.6960506791,-2198.736942717,-2013.993900554
CC(O)(CO)C(O)CO,2.1096,70.67,-0.2556,0.058,0.3136,1397.9576,0.179477,40.471,-1877.1304226001,-1888.941396998,-1900.7962970261,-1735.977293122
CC1CC(O)C(N1)C#N,3.7991,75.15,-0.2485,0.0251,0.2736,1189.459,0.160218,33.623,-1823.372354079,-1834.589704963,-1845.257985472,-1695.027938309
CC1CCC(O1)C1CN1,2.2986,81.24,-0.2362,0.0698,0.3061,1276.2245,0.195734,33.723,-2042.8486469011,-2056.7724441021,-2069.220340135,-1895.215859489
CC(=O)NC1CNC1=O,1.9734,70.86,-0.2526,0.0182,0.2708,1379.2467,0.135208,32.652,-1672.682970328,-1681.8207563861,-1691.303044885,-1558.749926252
OC1C2CCC(C#C)C12,1.2238,80.03,-0.2512,0.0507,0.302,1065.6285,0.160021,32.751,-1889.0455634921,-1900.728526054,-1911.397434072,-1760.2380460801
CCC1OC(=O)C1CO,3.791,71.74,-0.2754,0.0025,0.2779,1364.2432,0.158532,33.739,-1828.9151410761,-1839.9065887201,-1850.5754967381,-1700.9440931611
CC1CN1C(C=O)C=O,2.9369,74.26,-0.246,-0.0515,0.1945,1277.404,0.143625,33.773,-1735.998628428,-1745.9421360421,-1756.018048055,-1615.080154164
Cc1nc(cn1C=O)O,2.9476,72.02,-0.2165,-0.0472,0.1693,1190.7353,0.11281,30.019,-1555.353220035,-1563.545977539,-1571.8422740281,-1452.554068146
COCC1(C)C2CCC12,0.8303,86.69,-0.249,0.0839,0.3329,1351.5687,0.205052,36.241,-2138.519924059,-2152.9168630461,-2165.957755084,-1984.248718936
CC12CC3C(N13)C(=O)C2,2.7931,75.46,-0.2438,-0.0213,0.2225,993.879,0.148417,29.651,-1799.525129552,-1810.9081428121,-1820.984054825,-1676.392803536
CC1OC2(C)CCC12O,2.1655,78.22,-0.2339,0.0658,0.2997,1089.4562,0.18042,36.127,-1976.1601279261,-1988.9500163641,-2000.804916392,-1834.321131111
COC1CC11COC=N1,1.646,74.33,-0.2303,0.021,0.2512,1261.433,0.147531,30.852,-1739.4806758691,-1750.1784493011,-1760.254361314,-1617.4213902431
CC1=CC2OC11CNC21,1.6494,77.51,-0.223,-0.0003,0.2227,937.7209,0.147473,30.088,-1703.7346256841,-1715.115756417,-1725.19166843,-1580.51319339
CC12OC1C1NC21CO,2.6681,71.36,-0.2146,0.0496,0.2642,1121.5561,0.145501,33.028,-1682.957175185,-1693.4522632101,-1703.528175223,-1560.769877723
COCC1(CO1)C1CO1,2.1217,72.19,-0.2587,0.0727,0.3315,1336.0496,0.156793,33.36,-1769.6193056301,-1780.580005333,-1791.248913351,-1641.933146801
CC12CC1(C)C(=N)OC2,3.1412,80.65,-0.2494,0.0308,0.2802,1087.5134,0.17107,33.866,-1941.4193471591,-1953.65514515,-1964.917049173,-1805.8679905241
CC12CN3CC(C1O)C23,2.4084,77.67,-0.2013,0.0691,0.2703,978.4636,0.171928,31.698,-1887.8187833971,-1900.659500064,-1911.920776578,-1751.498728237
CCCNc1ncco1,1.8865,79.51,-0.1981,0.0335,0.2316,1741.8701,0.160119,32.64,-1837.49695416,-1848.66033927,-1859.329247288,-1709.778792372
CC(=O)N1C2C3CC1C23,3.7023,75.98,-0.2254,0.0229,0.2483,1045.7858,0.147642,29.847,-1779.511985015,-1790.59065641,-1800.666568423,-1657.26381918
OCC12C3CC1(O)CN23,3.4079,71.19,-0.2294,0.0524,0.2818,1004.693,0.147302,31.817,-1701.5025761711,-1712.2712581201,-1722.347170133,-1579.0429398031
CC1N(C)C(C#N)C1=O,5.3314,75.33,-0.2566,-0.0481,0.2086,1208.7069,0.133586,33.029,-1691.7197108611,-1700.9691935211,-1710.45148202,-1576.8347356321
CC12CC1N(C=O)C=N2,3.5157,76.65,-0.2418,-0.0288,0.2131,1176.2888,0.136434,30.076,-1706.007463282,-1716.1254183981,-1725.6083344061,-1589.878765215
CC1=CC(C)(C)C2OC12,1.759,84.28,-0.234,0.0104,0.2444,1172.9689,0.180983,35.483,-2040.3128830321,-2053.2439609951,-2065.098861023,-1898.4651010911
c1c(cnc(c1F)O)O,1.9283,65.05,-0.2163,-0.0266,0.1898,1106.0443,0.089385,28.076,-1406.1315798351,-1413.1126174601,-1420.2235494481,-1316.097216024
CC(O)C(C)CN1CC1,1.3946,86.35,-0.225,0.0691,0.2941,1572.5008,0.215384,39.822,-2156.7183125681,-2171.261461152,-2184.895349195,-1996.505224724
c1cnc([nH]1)C(=O)C#N,6.4311,72.76,-0.2664,-0.1032,0.1632,1119.1555,0.079591,25.592,-1365.586968327,-1371.731536455,-1378.249472438,-1282.475283804
CC1OC2C3CC2C1C3,1.36,80.65,-0.2326,0.0951,0.3277,1003.4706,0.1862,29.577,-2039.455078229,-2053.760400902,-2065.614673421,-1896.223638943
NC1C=CCOC1C#N,5.8486,74.75,-0.2438,-0.0046,0.2392,1111.8732,0.137395,31.088,-1689.4016926151,-1699.307549689,-1708.790465697,-1573.488857644
CCC(=NO)CNC=O,3.8364,76.76,-0.247,-0.0018,0.2452,1658.143,0.157305,36.198,-1757.9677185181,-1768.3316571621,-1778.9999376711,-1630.958014391
CC(N1CC1)C1(O)CC1,2.3336,82.63,-0.2358,0.0768,0.3126,1251.216,0.192684,36.844,-2023.1900449491,-2036.7586720561,-2049.20594058,-1874.923473447
CC1CN2CC2C(=O)C1,2.952,79.73,-0.2318,-0.0176,0.2141,1172.0053,0.171879,32.239,-1929.408824899,-1941.971555079,-1953.232831593,-1793.7909523101
Cn1c(c[nH]c1=O)OC,3.7061,71.34,-0.1865,0.0448,0.2313,1167.7982,0.135516,32.784,-1665.268323984,-1674.4870587031,-1683.9699747111,-1550.2277265231
CC(C)C1=CCCC1=O,3.0978,86.14,-0.2337,-0.0387,0.195,1265.0262,0.182233,34.97,-2072.968451392,-2085.7552022851,-2097.610102313,-1931.8473248731
CN1C=NC(=N)C(C)=N1,4.3342,82.8,-0.2189,-0.0353,0.1836,1161.0849,0.137214,30.969,-1654.376022762,-1664.157005545,-1673.639921553,-1538.459422737
OC12CC1C(=O)CNC2,2.974,72.49,-0.2149,-0.0133,0.2017,1079.6876,0.14842,31.804,-1747.4531777141,-1758.231899807,-1768.30781182,-1625.0443695751
c1c2c(no1)COC2,2.386,59.14,-0.2569,-0.0214,0.2355,780.5164,0.097747,21.848,-1335.6648291711,-1343.4930039461,-1350.604563443,-1247.583273368
CCC1(CC1)OC(=O)N,2.1998,75.22,-0.2598,0.0564,0.3162,1255.0401,0.169259,36.637,-1899.5042559951,-1911.0604617391,-1922.3223657621,-1764.989544228
O=C1CCC=C2CCC12,2.5735,81.9,-0.2268,-0.0121,0.2147,1107.6761,0.160329,30.485,-1925.518269099,-1937.4647854411,-1948.13306595,-1797.1136124651
CCC(C)C1OC1(C)C,1.6668,89.83,-0.2534,0.0825,0.3359,1625.9761,0.225524,41.767,-2292.1027518091,-2307.1730079531,-2321.399892001,-2125.6221040731
CCC12OCCC1C2O,1.876,77.78,-0.2329,0.0743,0.3072,1158.4055,0.182748,34.2,-1981.6414190411,-1994.723726673,-2006.578626701,-1839.741553853
C1OC2CN=COC12,2.3932,60.74,-0.2462,0.0211,0.2674,751.6643,0.121169,23.548,-1465.726737074,-1475.070346084,-1483.367270082,-1364.60617176
COC1CCC1NC=O,4.2486,78.4,-0.2442,0.0346,0.2788,1442.96,0.170439,34.097,-1878.7889288871,-1890.570410362,-1901.832314385,-1744.4963553061
CC1C2CC3(C=O)C2N13,3.4713,77.24,-0.2487,-0.0274,0.2213,1098.3658,0.147332,30.204,-1768.0015874281,-1779.0570409901,-1789.132953003,-1645.4785726511
CCCC#CC(C)O,1.8286,81.57,-0.2475,0.0424,0.2899,1891.6453,0.174466,35.964,-1876.3981195971,-1887.657513584,-1898.920045116,-1746.038144919
OC1(COC1C=O)C=O,2.7795,63.17,-0.256,-0.0665,0.1895,1112.9692,0.109038,30.675,-1500.1575283951,-1507.977545553,-1516.274469551,-1398.5230332101
C1CC2(C1)CCC2=NO,0.712,83.63,-0.2376,0.004,0.2416,1278.6315,0.170362,33.486,-1888.153873203,-1900.3419805101,-1911.603257024,-1753.686224611
CN=CNC(=O)C(=N)N,2.7009,79.16,-0.2381,-0.0401,0.198,1603.9239,0.135311,34.544,-1617.424527788,-1626.341430678,-1635.824346686,-1502.533904978
CCC1OC2CC2C1=O,2.0665,75.71,-0.2411,-0.0226,0.2185,1177.8092,0.158809,31.998,-1868.5649247501,-1880.125523057,-1890.794431075,-1740.082457
CC1OC1CC(O)C=O,2.4134,73.18,-0.2616,-0.0435,0.2181,1587.594,0.155999,34.926,-1803.4382756761,-1814.146716761,-1824.81499727,-1676.2277686691
COC1=NC2(C)CC2N1,1.5201,77.06,-0.2135,0.0572,0.2707,1216.6493,0.159287,33.325,-1816.685618175,-1828.0347459491,-1838.703026458,-1687.6641201941
N=C1OCC2CC12C=O,3.3368,70.93,-0.2581,-0.0348,0.2233,1038.0693,0.125011,28.753,-1637.3924916771,-1646.777516281,-1655.667436284,-1527.9737473471
OCC1CC(=O)N1C=N,5.901,73.5,-0.2449,-0.0157,0.2292,1230.0219,0.135427,32.185,-1647.5738252021,-1656.9826951481,-1666.4649836471,-1532.3826255811
CC(O)CC(C)=NO,1.5631,71.09,-0.2409,0.0109,0.2518,1268.2619,0.161999,35.582,-1702.7186886131,-1713.292842772,-1723.962378299,-1577.667440075
CC1CC2CC2C1O,1.4388,73.61,-0.2548,0.066,0.3208,915.9772,0.178413,30.746,-1887.555857126,-1900.486935089,-1911.749466621,-1753.904597743
C#CCCCC(=O)N,3.8804,71.14,-0.2481,0.0295,0.2777,1548.9588,0.13971,33.406,-1655.5569947,-1664.568651449,-1674.052194966,-1544.426405818
c1cncc2c1nn[nH]2,2.2637,72.1,-0.2554,-0.0618,0.1936,923.0288,0.094267,22.945,-1418.041700655,-1425.983454559,-1433.094386547,-1326.774909168
CC1COC2CCC2O1,0.3047,78.52,-0.2284,0.0826,0.3111,1147.493,0.183926,32.143,-1982.2959109281,-1995.892148431,-2007.74642095,-1839.696373205
c1(c(noc1N)N)N,2.509,61.19,-0.2055,0.0155,0.221,885.4813,0.108795,29.06,-1307.370448361,-1314.825255281,-1322.529810783,-1212.938501478
CN(CCO)CC(=O)N,2.7736,76.11,-0.2302,0.0236,0.2538,1348.3927,0.182327,37.269,-1896.1301401021,-1908.371585674,-1920.225858193,-1755.086824699
OC12CC3=CCCC1C23,1.7195,81.63,-0.2204,-0.003,0.2173,1021.9339,0.160686,30.611,-1872.779902703,-1885.099159391,-1895.768067409,-1743.0053939221
CC1(C)CC2OC2C1=O,2.8199,74.38,-0.2392,-0.0308,0.2084,1029.4786,0.158384,32.832,-1872.3488040201,-1883.8968521471,-1894.565760165,-1743.3511513811
CC(C1CC1)C1(C)CO1,1.7117,85.07,-0.2545,0.0846,0.3391,1300.7621,0.203797,37.765,-2147.5372283891,-2161.6831637761,-2174.724055814,-1993.5151443391
OC1CC23CC1C2CO3,1.8216,75.17,-0.2378,0.0604,0.2982,972.8952,0.160612,30.01,-1788.3950024191,-1800.7945802591,-1811.463488277,-1658.4485561721
C1CO1,1.7675,24.04,-0.2682,0.1042,0.3724,129.891,0.057289,9.176,-617.059092623,-621.302308481,-624.859029493,-577.790206912
CC12COC(C1)OCC2,2.3613,76.53,-0.2491,0.0759,0.325,1006.8032,0.185428,31.285,-2002.4703252781,-2016.3884748981,-2028.243374926,-1859.282184113
OCC(C#N)C1COC1,2.3623,71.76,-0.2627,0.0173,0.2799,1378.6411,0.14716,32.539,-1738.2043225631,-1748.312237535,-1758.388149548,-1617.4684534181
CN1CC(C)(N)C1C#N,5.0547,80.78,-0.2372,0.0168,0.254,1209.1888,0.169963,36.313,-1869.671223117,-1881.3221827201,-1892.584086743,-1734.526492314
CC12C3C4CCC(C14)N23,1.6448,81.36,-0.2238,0.0897,0.3135,998.0801,0.173702,29.201,-1952.0593897631,-1965.4027411391,-1976.664645162,-1815.5611220471
COC(C(=O)N)C(=O)N,5.7723,66.77,-0.2389,-0.0018,0.2371,1198.661,0.134248,35.442,-1614.7569870291,-1623.62933678,-1633.1122527881,-1499.9008772141
CC12CN(C1)CC(=O)O2,3.6485,71.46,-0.2266,0.0072,0.2339,1017.8069,0.148535,30.06,-1756.3223899201,-1767.6012366861,-1777.677148699,-1633.0620520681
CCNC1(C)COC1=N,2.6306,80.38,-0.2266,0.0289,0.2555,1326.4242,0.181759,36.23,-1934.040468828,-1946.5040525861,-1958.358952614,-1792.732344627
CC(CO)C1=CCOC1,1.5064,81.55,-0.2259,0.0213,0.2472,1487.0505,0.181604,35.364,-1985.4290633651,-1997.87570438,-2009.730604408,-1844.906580432
CC(O)C1(O)C2CC1N2,2.2703,74.43,-0.2343,0.0482,0.2825,1119.2645,0.170862,34.341,-1824.6079193001,-1836.955413893,-1848.2173179161,-1688.7716735791
CC12C3CN=C(C1O)N23,2.4498,73.68,-0.2494,-0.0493,0.2001,948.0023,0.136382,29.292,-1631.516497401,-1641.993387665,-1651.4763036731,-1514.7565252801
C1CC1(CCCC#N)O,3.386,80.17,-0.2694,0.0333,0.3027,1839.1552,0.169501,35.938,-1928.7499404491,-1940.3243439541,-1951.586247977,-1794.8872105331
CCC1COC=NC1C,2.2233,82.44,-0.2413,0.0319,0.2732,1297.1533,0.195249,34.972,-2066.1455460351,-2079.8547351581,-2092.3026311911,-1917.920390127
CCC(OC)C(=O)CO,2.6731,76.33,-0.253,-0.0307,0.2223,1502.1635,0.178777,38.194,-1938.3282378251,-1950.090266521,-1961.945166549,-1798.3924758071
CC1C(C)C1(C)CC#N,4.0725,86.67,-0.2744,0.0336,0.308,1385.0787,0.192272,38.586,-2113.368108321,-2126.2665558161,-2138.71382434,-1966.2605459421
CC(C#C)C(CO)C=O,3.0087,77.88,-0.2489,-0.0226,0.2263,1378.8512,0.154734,37.828,-1840.6803073171,-1850.7618669111,-1861.430774929,-1714.2711293031
COCC1(C)CCC1C,0.9853,89.71,-0.2508,0.0805,0.3313,1441.0384,0.227167,39.831,-2281.7363031291,-2297.233265393,-2311.460149441,-2114.5973984521
N=C1C=NNC(=C1)C#N,2.7868,79.22,-0.2341,-0.0739,0.1603,1152.0995,0.091926,26.978,-1400.633345977,-1407.624423746,-1414.735355734,-1310.584549459
C1CC(C1)(C#N)N2CC2,2.7433,80.13,-0.2543,0.0222,0.2765,1123.5873,0.159642,32.199,-1846.9566523351,-1858.4777175751,-1869.146625593,-1718.2928344841
OC1CC23CC4C2CC134,1.537,80.32,-0.2116,0.0601,0.2717,933.7927,0.159573,29.953,-1819.683228668,-1832.092219143,-1842.761127161,-1689.8534990951
CC1CC2OC2C1O,2.3926,66.2,-0.2522,0.0703,0.3225,865.4435,0.154679,28.767,-1706.9117037511,-1718.282166831,-1728.358078844,-1586.354047162
Cc1cc2c(o1)COC2,1.9194,76.81,-0.2069,0.018,0.225,1199.1931,0.137166,28.831,-1750.8078408281,-1761.0054895871,-1770.488405595,-1635.1359693131
OC1C2N=CNC12C=O,0.7258,67.95,-0.2423,-0.0405,0.2018,983.5809,0.112929,28.942,-1510.98519619,-1519.507395919,-1527.804319917,-1407.72231515
NC1=COC(=N1)C1CO1,1.5578,70.15,-0.2051,-0.0065,0.1986,1265.4324,0.113566,28.81,-1514.83182636,-1523.264919811,-1531.561843809,-1412.057774831
OC12CCCC1C2C=O,2.9434,76.87,-0.2397,-0.0195,0.2202,1152.4998,0.159338,32.484,-1866.0843816731,-1877.612977021,-1888.281885039,-1737.4073861331
CC12CN1C(=O)C1OC21,3.975,68.41,-0.2485,-0.0304,0.2181,960.5529,0.124092,28.704,-1611.59998925,-1621.189581788,-1630.079501791,-1501.681747756
CC(O)CCC(C)C#C,1.9061,88.86,-0.255,0.0581,0.3132,1928.7602,0.202147,41.478,-2148.2187031631,-2161.524403999,-2174.565296037,-1995.45979473
COc1cncoc1=O,3.3479,68.28,-0.2391,-0.0553,0.1837,1093.1325,0.101453,27.564,-1475.718562881,-1483.414960766,-1491.11826125,-1379.376478602
CC(C)C(=NO)C1CO1,1.1665,78.8,-0.2447,-0.0005,0.2443,1289.147,0.168137,36.697,-1837.204534966,-1848.650299126,-1859.912203149,-1702.836660305
OC1CCC2OC=NC12,2.912,70.63,-0.2455,0.0241,0.2696,997.6352,0.150425,28.924,-1765.2938860931,-1776.6480339391,-1786.723945952,-1642.2236834681
CC1CC2(O)CC12C,0.999,75.25,-0.2384,0.0807,0.3191,962.3559,0.175649,33.399,-1875.077840661,-1887.4115300561,-1898.674061588,-1741.8633275421
COC1CCC(C)(O)C1,2.2067,82.34,-0.2434,0.0676,0.3109,1431.199,0.204538,37.856,-2118.1547469731,-2132.338960409,-2145.379852447,-1963.9167998271
OC1C2OCC12OC=O,2.4567,62.09,-0.2572,-0.0089,0.2483,1199.5283,0.110493,29.618,-1480.8886095321,-1489.073836928,-1497.370760926,-1378.5287139431
CC1=C(N)C=CC(=N)O1,4.4331,83.91,-0.1872,-0.0377,0.1495,1178.3931,0.136453,32.434,-1711.9493460031,-1721.6518901611,-1731.134806169,-1596.285004596
C1C2OCC11OCCC21,2.0601,73.51,-0.2395,0.0757,0.3153,957.2283,0.162419,27.865,-1839.899058612,-1852.520147129,-1863.189055147,-1710.4226166061
CCNc1c(c[nH]n1)N,2.1063,80.06,-0.1777,0.0439,0.2216,1433.136,0.160883,34.842,-1773.854363871,-1784.683914193,-1795.352822211,-1645.599681888
OC1CN2CC3(CN3)C12,3.0855,74.74,-0.2229,0.0521,0.275,1021.0949,0.161193,30.296,-1762.5397490921,-1774.7284839081,-1785.397391926,-1632.632835912
CN1C2(C)C3NC2C13C,1.3446,83.2,-0.2088,0.0818,0.2905,1071.7853,0.181263,34.787,-1925.238400085,-1938.33765046,-1950.192550488,-1782.728596149
CCC1(C)NC1CC=O,3.3094,84.67,-0.2373,-0.0181,0.2192,1672.8939,0.191648,37.849,-2047.805968001,-2060.7194757121,-2073.167371745,-1901.1809600431
CC(O)C1C=CCC1=O,2.1601,76.46,-0.246,-0.0249,0.2211,1151.4451,0.158222,33.554,-1881.4859625691,-1892.779242042,-1903.44815006,-1753.357409895
CC1(C)CC2C(O)CC12,1.3197,85.25,-0.2476,0.0739,0.3215,1235.3638,0.205102,36.855,-2150.556801697,-2165.1746238521,-2178.21551589,-1995.5614511881
CC1OC2C(O)CC=C12,2.3964,77.72,-0.2347,0.0072,0.242,1073.6606,0.158863,32.193,-1838.4664555651,-1850.108630042,-1860.77753806,-1709.527161263
CC1CC2CC12C=O,3.0167,73.49,-0.2431,-0.0233,0.2198,954.9602,0.153125,29.538,-1757.071635666,-1768.1339918271,-1778.210531349,-1637.049244254
CC(=O)CC1CC=CC1,2.4901,83.88,-0.2345,-0.0095,0.2249,1512.918,0.181488,34.415,-2063.1535831231,-2075.874445571,-2087.729345599,-1922.936697073
CC1NC1C1(O)CCC1,0.7732,82.09,-0.2415,0.0696,0.3111,1237.4678,0.193369,36.528,-2027.528014666,-2041.02949831,-2053.477394343,-1879.631673474
COCCC#CC=O,4.1806,74.2,-0.2654,-0.0601,0.2053,1938.5859,0.127375,30.826,-1565.172480867,-1573.3702584431,-1582.260805955,-1460.9664538
CC12CC3(O)CC3C1N2,1.8915,77.78,-0.2294,0.0686,0.298,1108.2267,0.171326,33.399,-1907.071387026,-1919.699378142,-1930.961282165,-1770.927034386
NC1=NC(F)=NC(=N)O1,4.55,61.59,-0.2473,-0.0406,0.2067,1037.0272,0.078446,26.866,-1248.653803722,-1254.713658135,-1261.230966609,-1164.975478572
CC1CC1CC1CC1,0.1969,82.23,-0.2585,0.0911,0.3496,1323.3598,0.200085,33.463,-2051.343863743,-2065.2783285971,-2077.726852139,-1906.213582223
C#CC12CCC1CO2,1.8972,71.04,-0.2457,0.0194,0.2651,858.1434,0.12992,27.671,-1593.4925895461,-1603.1813285061,-1612.071876018,-1486.4878723391
OCC1CC2(CC2)O1,2.4312,68.4,-0.2325,0.069,0.3015,1069.5403,0.15334,29.757,-1687.7820918861,-1698.8394279751,-1708.915339988,-1567.9040275441
CC1CN2CC2C11CC1,1.5012,84.94,-0.2211,0.0779,0.299,1093.2143,0.195751,33.424,-2083.324859928,-2097.681638339,-2110.129534372,-1934.33414304
OCC1(COC1=O)C=O,4.1532,62.06,-0.2703,-0.0567,0.2136,1066.9488,0.110447,30.758,-1518.8616891581,-1526.549929426,-1534.8462259151,-1417.287434837
CC12NC1C1(C)NC21,3.0301,72.46,-0.1938,0.0788,0.2726,898.199,0.153008,30.127,-1651.939405315,-1663.156756199,-1673.233295721,-1531.04038383
O=CC1C2C3OCC3N12,2.8027,67.92,-0.2408,-0.0237,0.2171,887.1341,0.124243,27.276,-1566.226695987,-1576.023994004,-1584.913914007,-1456.206170526
CC12CC(OC1=O)C=C2,4.1487,71.21,-0.2467,-0.0237,0.223,916.8343,0.137403,28.775,-1763.3818661701,-1774.013751157,-1783.4966671651,-1646.818931875
C#CCNc1cnno1,4.9022,71.47,-0.229,-0.0184,0.2106,1272.5982,0.099435,30.045,-1410.955241518,-1418.1132366811,-1425.816537165,-1315.769656326
OC1=NC=CN=CC1=N,1.0363,79.38,-0.2299,-0.0723,0.1576,1011.3815,0.102971,27.126,-1460.612538724,-1468.549900065,-1476.253828058,-1364.008783192
CCCC(O)C(C)C=O,3.038,83.4,-0.2441,-0.015,0.229,1807.2975,0.202042,40.392,-2123.4678656761,-2136.707678067,-2149.7485701051,-1970.777983233
C#CC1(C#N)C2CC1N2,3.5834,76.55,-0.2626,-0.0055,0.2571,1015.5041,0.112551,29.522,-1550.872178266,-1559.4025356121,-1567.69945961,-1448.091851647
CN=C1OC2CCC12,2.2334,71.23,-0.2441,0.03,0.2741,968.7034,0.142686,27.388,-1638.619899281,-1649.015840884,-1658.499384401,-1525.109796271
CC1CC(O1)=NCC=O,5.0814,77.22,-0.2404,-0.0165,0.2239,1726.9414,0.144952,32.867,-1756.1761803231,-1766.2382871381,-1776.3141991511,-1635.7358679171
CC(O)C1NCC1C#N,5.9434,76.07,-0.2448,0.0288,0.2736,1235.3017,0.159047,34.413,-1806.6881447871,-1817.6431969091,-1828.312104927,-1678.521314064
CC(C)(C)C1OC2CC12,1.4933,84.64,-0.2333,0.076,0.3093,1213.6851,0.204114,37.282,-2140.563720872,-2155.0736114791,-2168.113876008,-1985.6399063891
COCC(=O)CCC=O,4.3302,75.21,-0.2498,-0.0246,0.2252,1913.8326,0.154386,35.585,-1818.8229138291,-1828.9176511121,-1839.5865591301,-1693.3135837211
OC1C2CCOC(=O)C12,4.2501,67.86,-0.2548,-0.0067,0.2481,978.2139,0.13745,29.535,-1697.5894300471,-1707.9188556961,-1717.4017717041,-1581.387313427
CC1CCC(=O)N1C=O,6.1324,73.65,-0.2449,-0.0299,0.2151,1142.7254,0.147806,31.572,-1795.6540265311,-1806.244495924,-1816.320407937,-1673.550815275
CC12C3OC1CC(=O)C23,3.7064,72.01,-0.2349,-0.0121,0.2228,985.6478,0.136009,29.042,-1731.6330483151,-1742.1212337411,-1751.604149749,-1615.373200867
CC1(C)CC(CO1)C#C,0.9859,84.87,-0.2468,0.0511,0.2979,1344.3695,0.180764,36.664,-2029.1080823281,-2041.7618013131,-2053.616701341,-1888.0465691641
CNC(CC#CC)C#N,4.9567,85.88,-0.2421,0.0201,0.2622,1737.3529,0.157289,36.78,-1852.942460686,-1863.0177451901,-1873.686653208,-1726.8984929101
CCC(N)(CC#N)C#N,5.6616,76.29,-0.2787,0.004,0.2827,1273.9709,0.146335,36.102,-1768.9221431311,-1778.5795066411,-1788.655418654,-1647.66293148
CCCCCCC#CC,0.1467,100.15,-0.2391,0.0652,0.3043,3067.793,0.226295,41.609,-2337.9083987731,-2352.4502923391,-2366.677176387,-2174.053248693
CC1C(CC#C)C1C#N,4.1667,82.03,-0.2675,0.0271,0.2947,1294.57,0.145885,34.733,-1835.2887499891,-1845.2711631611,-1855.346447665,-1714.5836287851
NC(=O)C(O)CCC=O,3.6642,70.44,-0.2493,-0.022,0.2272,1716.5443,0.144937,35.628,-1727.2028347751,-1736.76293439,-1746.838218894,-1606.864178827
OC12C3OC(C13)C2C#N,3.9951,64.74,-0.2462,0.0126,0.2588,945.7163,0.10065,27.512,-1456.4515265451,-1464.435323552,-1472.139251545,-1359.850281049
OC1(C=CNC1=O)C#C,2.9485,69.35,-0.2337,-0.0303,0.2034,975.5788,0.099456,31.226,-1495.1820095341,-1502.418443322,-1510.122371315,-1399.328127257
CC(O)C(C)(C)N1CC1,0.9632,85.19,-0.2249,0.0724,0.2973,1278.3432,0.214294,41.247,-2157.623808055,-2172.1192659551,-2185.753153998,-1996.984014091
c1c2c([nH]n1)CCN2,2.9775,66.86,-0.1855,0.0269,0.2124,812.6564,0.124074,23.806,-1481.349201138,-1490.862865087,-1499.160416594,-1379.4743700061
CC1(OCC1CO)C#N,5.1147,72.27,-0.2749,0.0099,0.2849,1250.1763,0.14587,34.145,-1741.2176207811,-1751.1856012461,-1761.261513259,-1620.0086098501
O=C1CCC2CC1C=C2,2.9921,78.76,-0.2231,-0.0173,0.2058,971.7583,0.162623,28.912,-1939.421358503,-1951.894982405,-1962.563890423,-1809.811884589
O=C(C#C)C1CC=CC1,2.7247,80.3,-0.2432,-0.0563,0.187,1251.2047,0.135074,31.339,-1781.6059825481,-1791.317311832,-1800.799600331,-1667.4514277951
c1cocc1COC=O,4.0744,67.82,-0.2367,0.0021,0.2388,1392.6031,0.11262,28.05,-1586.3716174141,-1594.662893831,-1602.959817829,-1485.0722120351
CC12CCC1(CCO)N2,0.5805,83.35,-0.2163,0.0755,0.2917,1481.9559,0.193368,36.653,-2026.4355214971,-2039.8133858681,-2052.261281901,-1878.7424932211
O=C1NC=C2CCCC12,3.3411,78.24,-0.2058,-0.0009,0.2049,1102.0368,0.150664,29.234,-1836.094471545,-1847.3927710901,-1857.468683103,-1713.371908906
CCCC1OC1C#CC,1.9554,89.3,-0.2434,0.0305,0.2739,1864.2261,0.179539,37.339,-2016.1242936091,-2027.9785661281,-2039.833466156,-1877.522615725
COC1(CC1(C)O)C#C,1.9523,79.51,-0.2376,0.0411,0.2786,1191.9701,0.154236,38.378,-1821.3160070861,-1831.6962609641,-1842.365168982,-1693.505601475
CC#CC(O)CC(C)O,3.1355,84.9,-0.2442,0.0404,0.2846,1932.0193,0.178515,40.395,-1971.500246092,-1982.874474226,-1994.7293742541,-1832.7661638091
Cc1c[nH]c(c1OC)C,2.0228,83.84,-0.1879,0.0503,0.2382,1239.7005,0.169683,36.192,-1947.5978007731,-1959.000266812,-1970.262170835,-1813.410648704
CC1=CCNC(=O)NC1,4.0901,78.07,-0.2322,0.0059,0.2381,1225.0725,0.161122,33.258,-1842.1505609041,-1853.4626656471,-1864.131573665,-1713.396381757
CCC(C)(O)C1(O)CC1,0.4373,81.05,-0.253,0.0637,0.3167,1267.0574,0.202754,40.832,-2105.3328555761,-2119.101030545,-2132.141922583,-1950.966269085
c1nc(=O)c(=O)onn1,4.1048,57.53,-0.2905,-0.1399,0.1507,877.6644,0.051301,25.505,-1070.052192142,-1074.35188381,-1079.683827783,-999.751103854
CCCC(=O)C#CCO,4.5183,84.72,-0.2555,-0.0458,0.2096,2285.2497,0.155311,37.07,-1851.1590801081,-1861.045484403,-1871.7143924211,-1726.188780231
CCN=c1[nH]c(co1)N,4.0405,78.7,-0.179,0.0482,0.2272,1466.2767,0.147963,33.92,-1712.034687227,-1722.241748621,-1732.317033125,-1590.326179132
CC12C3C1C1CC3N21,1.6534,70.99,-0.2179,0.0938,0.3117,753.6827,0.143918,25.074,-1650.017345248,-1661.3062321581,-1670.789775675,-1535.1938659011
NC(=O)C1CN1C(N)=O,4.3679,67.16,-0.2424,0.0198,0.2621,1181.7793,0.124797,32.349,-1555.119786687,-1563.82772908,-1572.717021574,-1446.199284503
COCC1(O)CCOC1,2.1004,74.99,-0.2442,0.0772,0.3214,1354.8851,0.182088,34.922,-1930.2352542521,-1942.9234862321,-1954.7783862601,-1789.0400816711
OC1C2CC2C=C1C=O,3.6076,77.46,-0.2529,-0.0656,0.1873,1081.0494,0.136752,29.713,-1742.0384025531,-1752.352140477,-1761.835056485,-1626.0339512681
O=C1CCC(NC1)C#C,2.14,78.5,-0.2186,-0.0207,0.1979,1306.8057,0.147978,32.407,-1790.632072004,-1801.295332441,-1811.371244454,-1668.6462049311
CC(=O)C1C2CCCC12,2.4592,82.87,-0.2355,-0.0086,0.2269,1165.4438,0.183363,33.115,-2055.0461668431,-2068.12533693,-2079.979609449,-1914.066229849
CCC1(C(O1)(C)C)CC,1.6725,88.94,-0.2507,0.0774,0.3281,1370.1663,0.225481,42.137,-2291.958424739,-2307.0274258651,-2321.253682404,-2125.239323583
CC1C2C3C4C(N14)C23C,1.6102,80.84,-0.2176,0.0794,0.2969,990.9169,0.171749,31.081,-1948.4342702701,-1961.4130389171,-1972.674315431,-1812.2867800851
CC12OC3OC1C1C3C21,2.122,68.62,-0.261,0.0923,0.3533,822.3641,0.138099,26.238,-1722.8843178371,-1734.148731896,-1743.631647904,-1605.641163786
CCC(CC)(CC)C=O,2.5243,88.48,-0.2434,-0.0216,0.2219,1381.7086,0.225843,41.971,-2302.427784895,-2317.3537139691,-2331.580598017,-2136.2357912991
CC1(C)C=CCOC1=N,2.744,82.28,-0.2509,0.0132,0.2642,1093.2283,0.170742,34.288,-1940.6073505131,-1952.6793686551,-1963.941272678,-1805.8083771691
CC12OC3C4CC(C14)C23,1.5976,77.37,-0.234,0.0844,0.3185,914.8315,0.161471,27.912,-1883.074187848,-1895.878508993,-1906.547417011,-1752.904348397
N#CCC#CC1CN1,2.4959,71.66,-0.2493,0.0093,0.2586,1418.1385,0.10723,27.662,-1434.306106426,-1441.6467067081,-1449.35126221,-1342.274381468
CC1(C)CNC(C1)C#N,3.6075,81.94,-0.2391,0.0265,0.2656,1221.1042,0.183352,35.452,-2005.551394468,-2018.3186925821,-2030.17359261,-1864.116513449
CC1C2OC1(C)C2=O,2.9374,65.65,-0.2498,-0.0066,0.2433,864.1484,0.12825,28.992,-1557.587779584,-1566.903778198,-1575.79432571,-1450.535371693
OCC12CCN1CC2=O,2.4135,71.72,-0.2394,-0.0391,0.2003,1058.8961,0.147201,31.388,-1727.8943496931,-1738.629146156,-1748.70443066,-1605.676931799
N#CC1=CC2CC(C2)C1,4.7525,83.75,-0.254,-0.0397,0.2143,1143.8815,0.151053,28.675,-1865.499543285,-1877.033158705,-1887.108443209,-1742.620730905
CC1OC2=NCCC2=C1,3.7837,81.97,-0.227,-0.0212,0.2058,1154.8431,0.149812,29.273,-1822.786260673,-1834.031221953,-1844.107133966,-1700.051775363
OC1CCOCOC1=O,3.3803,64.44,-0.2654,-0.0023,0.2631,1074.3303,0.136686,30.342,-1649.1369501211,-1659.082340262,-1668.564628761,-1533.386639981
CC1CN1CCC=O,2.8375,73.75,-0.2333,-0.0213,0.2119,1432.7941,0.163236,31.909,-1762.125593152,-1773.2745455551,-1783.944081082,-1636.943822742
CC1(O)CC(C1)OC=O,4.9622,74.32,-0.2696,0.0101,0.2797,1598.2682,0.156461,34.829,-1820.2310440251,-1831.1427980261,-1841.811706044,-1692.4677015891
COCCCN1CC1C,1.9811,88.34,-0.2219,0.0873,0.3092,2265.7331,0.215237,38.776,-2150.641515412,-2165.035316854,-2178.668577388,-1991.1826933861
Cc1c(c(=O)ocn1)F,3.2602,64.57,-0.258,-0.0664,0.1916,1029.4828,0.088205,27.398,-1405.5624291721,-1412.3495665161,-1419.4598709951,-1316.048897831
CC(C)C1(CO)OC1C,1.9064,81.39,-0.2534,0.0787,0.3321,1291.0019,0.202869,40.089,-2103.5833604841,-2117.1582626811,-2130.1991547191,-1949.8555781551
COC=NCCO,4.5781,62.7,-0.2469,0.0106,0.2575,1202.5444,0.1352,28.231,-1441.127756765,-1450.009519151,-1458.900066663,-1337.637717467
N=C1NC2(COC12)C#N,2.9494,69.46,-0.2614,-0.0189,0.2425,1041.3575,0.101533,27.925,-1431.031136955,-1438.795305812,-1446.498606296,-1334.408556153
CCC1C2N1CC2=O,2.5308,68.9,-0.2421,-0.0236,0.2185,979.3584,0.141798,28.432,-1633.372041514,-1643.718409906,-1653.201953423,-1519.771577208
CC#CCC(O)C=O,2.719,70.05,-0.2526,-0.0382,0.2144,1391.5795,0.12726,31.648,-1577.8218072891,-1586.1400665931,-1595.030614105,-1473.5687170471
CC(O)(CO)CCO,2.1145,67.0,-0.254,0.0504,0.3044,1274.016,0.174493,36.598,-1780.4965466361,-1791.967411156,-1803.229315179,-1648.227062071
N=C1N=COC(=N1)C#C,4.3734,74.55,-0.2623,-0.077,0.1853,1104.7717,0.077965,26.468,-1318.196861138,-1324.304406235,-1330.822342218,-1235.10086434
OC1CN2C(CC=O)C12,2.6408,71.88,-0.238,-0.0217,0.2163,1173.825,0.146735,31.765,-1717.518488378,-1728.0926425371,-1738.1685545501,-1595.8181379
CC12CC3NC3C1(C)N2,0.4913,81.83,-0.2266,0.0834,0.31,1049.8119,0.183899,33.652,-1973.85465986,-1987.2739398251,-1999.128839853,-1831.070006982
CC#CC(C#N)(C#N)N,6.0614,75.73,-0.2828,-0.0314,0.2514,1336.3788,0.098485,33.87,-1484.101455612,-1490.205863164,-1497.909791157,-1390.563081545
C#CC1N2CC1(C2)C#C,1.476,82.77,-0.2453,0.013,0.2583,1105.4157,0.123108,31.251,-1630.693205593,-1639.916332875,-1648.806252878,-1521.756388175
O=CCC1CC(=O)N1,3.9577,63.32,-0.2559,-0.0387,0.2172,1131.7391,0.117546,27.743,-1493.3760386321,-1501.6817477561,-1509.979299263,-1394.191338583
C1C2CCC3=C2N1C=N3,3.0971,76.94,-0.2084,-0.0213,0.187,880.4817,0.139843,25.894,-1711.4372986591,-1722.5642882471,-1732.047204255,-1594.3842798351
C1C=CC2CC=CC1C2,0.1455,87.12,-0.2355,0.0306,0.2661,980.2814,0.187196,29.833,-2112.3923318261,-2126.6788292291,-2138.533729257,-1969.3755006181
CC#CC1C2C3CC2C13,0.2266,90.03,-0.2355,0.0554,0.2909,1473.1973,0.159114,30.922,-1902.3098487341,-1913.9940663141,-1924.662974332,-1774.910461518
CC1C(C#CCO)N1C,1.1844,86.37,-0.2208,0.0201,0.2409,1655.9531,0.168382,37.298,-1884.2608073671,-1895.3338311811,-1906.595735204,-1751.2452146011
OC(CC1CC1O)C=O,3.3142,73.34,-0.257,-0.0321,0.2249,1520.274,0.156789,35.137,-1801.8676206491,-1812.676463174,-1823.345371192,-1674.3295539441
CC1C2C3CC3(C=O)C12,3.0368,80.52,-0.2431,-0.0255,0.2176,1089.4952,0.158992,31.572,-1894.5130494091,-1906.2713130511,-1916.93959356,-1765.7306323571
c1c(n[nH]n1)NCCO,2.6211,71.79,-0.2033,0.01,0.2132,1554.1182,0.138264,30.917,-1584.03351888,-1593.7046875881,-1603.186976087,-1468.510994507
CCOC(=N)C(=O)NC,4.0931,75.95,-0.2582,-0.0262,0.232,1573.2239,0.158133,35.793,-1792.8164308331,-1803.140208901,-1813.809116919,-1665.669929744
CCC12CN1C1COC21,0.5041,78.12,-0.228,0.0525,0.2806,1151.8973,0.171266,31.571,-1878.005797655,-1890.7015597431,-1901.963463766,-1742.301956333
O=C1OC2C3NC3C2O1,6.6196,60.18,-0.2602,0.0506,0.3108,876.6205,0.103183,24.248,-1445.8905500751,-1454.492443447,-1462.19637144,-1348.4867205681
C1CC(C1)C(=O)N,3.4019,61.32,-0.2421,0.0292,0.2713,802.9662,0.137487,26.655,-1518.428080439,-1527.912878974,-1536.804053995,-1414.314297195
O=CNCC(=O)C1CN1,2.2351,72.47,-0.2558,-0.0439,0.2119,1653.3682,0.135516,31.662,-1648.39711701,-1657.7470011101,-1667.229917118,-1534.166006159
CN=c1cnonc1N,3.3758,76.84,-0.2301,-0.0699,0.1602,1124.9744,0.111872,30.708,-1424.929866948,-1432.973904819,-1441.2708288171,-1322.210408702
CCC1C=CCOC1C,0.986,87.79,-0.2408,0.023,0.2638,1291.0477,0.206115,36.093,-2173.3353783971,-2187.8753894361,-2200.916281474,-2018.6525273701
OC1C2CC1C(O)CC2,2.1983,77.16,-0.2485,0.0726,0.3211,1077.372,0.184592,33.238,-1981.361550027,-1994.8843689771,-2006.739269005,-1838.6628658821
OC1CC11COC1C#C,3.1235,74.63,-0.2506,0.0188,0.2694,1149.3969,0.133481,32.917,-1682.106272981,-1691.667000105,-1701.149916113,-1567.1409766001
NC(=O)C1C2OC1C=C2,2.6634,68.76,-0.2341,-0.0221,0.2119,1054.7035,0.125336,28.949,-1612.422653549,-1621.997185871,-1630.886478365,-1503.008929291
CC#CC1C2CC1CC2,0.154,92.55,-0.232,0.0605,0.2925,1500.8193,0.184088,32.78,-2072.7463132061,-2085.9660453091,-2097.820945337,-1932.185552224
COC1C2C=CC(C)C12,0.9697,83.75,-0.2174,0.0219,0.2393,1116.417,0.182703,33.651,-2028.305498317,-2041.476284718,-2053.331184746,-1886.5060345691
N#CCC12CC(C1)CC2,3.9756,82.23,-0.3038,0.0357,0.3396,1193.6031,0.173585,30.913,-1987.479135268,-2000.3568749661,-2011.618778989,-1851.92338607
C#Cc1c[nH]c(n1)C#C,3.9772,87.59,-0.2177,-0.0233,0.1944,1305.0166,0.088882,29.669,-1474.629834766,-1481.2682524771,-1488.379184465,-1385.3817397321
COCC1C2OC1C2C,1.4434,80.46,-0.235,0.0852,0.3202,1515.6551,0.180996,34.207,-1933.353346473,-1946.186533032,-1958.040805551,-1792.194569414
CC1C2C3OC1C23CO,1.7593,75.01,-0.2329,0.0748,0.3077,1188.6381,0.158756,32.034,-1816.4088867061,-1828.036000967,-1838.704908985,-1687.620822073
COCC1C2CC1(C)C2,0.8792,87.81,-0.2508,0.0861,0.3368,1399.5395,0.205399,35.569,-2127.850388532,-2142.3809869361,-2155.421878974,-1973.4963522211
COCC1(CO)CC1C,2.9974,83.45,-0.2452,0.0736,0.3188,1449.2809,0.203907,38.862,-2096.6224031471,-2110.354810103,-2123.395702141,-1942.845047607
CN=c1ncnno1,0.7728,62.93,-0.264,-0.1198,0.1442,859.8144,0.082193,24.691,-1150.574147022,-1156.738167929,-1163.256731421,-1069.515044438
CC1=CC(C)(O)CC1=O,3.803,79.43,-0.2388,-0.0433,0.1954,1227.257,0.156997,35.33,-1892.1347902991,-1903.0603494981,-1913.7292575161,-1764.193862816
CC1C2(C)CC1(C)C2C,0.1274,94.0,-0.2755,0.0879,0.3634,1241.3753,0.2272,40.042,-2323.6840247611,-2339.3855549591,-2353.612439007,-2156.0644481901
ON=C1COC(=N)OC1,3.7486,67.03,-0.2583,-0.019,0.2393,1207.7482,0.112778,29.325,-1440.1902583191,-1448.536128019,-1456.833052017,-1337.27187972
C1CCC(=O)C(=NO)C1,2.9447,76.53,-0.2347,-0.0461,0.1886,1175.2905,0.148076,31.778,-1744.0978870911,-1754.8270359731,-1764.902947986,-1621.8459562021
CC12CCC1C1CC1O2,1.2684,80.44,-0.2265,0.0781,0.3046,1015.722,0.183648,31.999,-2028.7830326661,-2042.5888581751,-2054.443758203,-1886.0805834671
CCCC1(C)CC1CO,1.3636,90.33,-0.255,0.0788,0.3339,1757.2777,0.226892,41.192,-2283.212831806,-2298.3433288141,-2312.570212862,-2116.9737750351
OC1C2CCC(=O)C1N2,3.0149,70.78,-0.2217,-0.0101,0.2116,954.7508,0.149429,30.281,-1748.5142954331,-1759.65446271,-1769.7297472141,-1625.570849626
COC1(C)COC1=O,3.3113,60.55,-0.2522,0.0015,0.2537,875.8489,0.128693,29.428,-1543.4612969761,-1552.440950766,-1561.330870769,-1436.804219755
c1cc(c(cc1O)F)O,1.6508,68.32,-0.2045,-0.0046,0.1999,1142.3323,0.100783,29.431,-1520.7875142791,-1528.523445231,-1536.227373224,-1424.412172023
CC1C(NC1=[NH2+])C([O-])=O,6.2049,70.29,-0.2399,0.0088,0.2487,1241.1759,0.135687,33.074,-1660.289040069,-1669.695399979,-1679.178315987,-1545.026931931
OCCN1CC1CC#N,5.0013,76.86,-0.2537,0.0235,0.2772,1493.8567,0.158805,33.942,-1798.386200717,-1809.3399978211,-1820.008905839,-1670.7960507651
CC1COC(=N)N1C=O,6.0487,71.64,-0.2528,-0.0097,0.243,1108.3498,0.13637,30.696,-1665.5268576921,-1675.319763146,-1684.802679154,-1549.797882858
CCC1CC1CC(C)O,1.4264,90.31,-0.2549,0.0734,0.3283,1937.3266,0.226985,40.878,-2286.689231666,-2301.9276602221,-2316.15454427,-2120.5041406691
O=C1NCC1NCC#C,3.674,75.0,-0.2338,0.0259,0.2597,1319.2086,0.135619,32.686,-1668.042541273,-1677.4733740341,-1686.956290042,-1553.250437376
CC1(CN=C(N)N1)C#N,4.1127,74.3,-0.2313,0.0255,0.2568,1162.7567,0.137583,32.636,-1665.068776122,-1674.776967861,-1684.259883869,-1548.9394505461
CC1N2CCC12C(N)=O,2.5972,75.99,-0.2346,0.0207,0.2553,1144.2803,0.159869,33.513,-1811.251390235,-1822.6155782251,-1833.283858734,-1682.3528840181
CC1(COC12COC2)C,2.6697,77.51,-0.2469,0.0686,0.3155,1123.5531,0.181187,34.395,-1965.1184795621,-1978.068382795,-1989.923282823,-1823.607669954
OC1C=CC2=C1NN=C2,1.3386,72.74,-0.2114,-0.0249,0.1865,1012.3077,0.11617,26.994,-1569.6415999651,-1578.657649277,-1586.954573275,-1466.1295978521
COCCOC(=O)CO,3.8991,70.47,-0.2667,0.0063,0.273,1932.5091,0.156108,35.517,-1768.6372540451,-1778.8725533441,-1789.5414613621,-1642.330359998
O=C1C2NC2CC11CN1,3.1103,72.79,-0.2424,-0.0294,0.2131,992.271,0.138296,28.581,-1674.8070882931,-1685.3630446911,-1694.845960699,-1558.195208296
CC12OCC11CCC2N1,1.5181,78.95,-0.2366,0.0458,0.2824,944.8117,0.171945,31.173,-1843.948374189,-1857.0796275231,-1868.340904037,-1707.232988359
CC(O)C(C)(O)C(C)=O,2.2656,74.47,-0.2395,-0.0125,0.227,1197.8663,0.177653,40.728,-1952.2514075171,-1963.95256784,-1975.807467868,-1811.600912748
N=C1CN2CCC2CO1,3.7845,77.18,-0.2198,0.026,0.2458,1123.9866,0.162266,29.435,-1806.339249783,-1818.507276802,-1829.17618482,-1676.627491902
C1C2OC11CCC3C2C13,1.8943,78.8,-0.2402,0.0536,0.2938,863.9936,0.161473,27.915,-1825.294414146,-1838.315225896,-1848.984133914,-1694.786347344
CC1NCC(=O)C=C1N,5.7622,82.49,-0.2118,-0.019,0.1928,1230.1318,0.160825,33.765,-1835.010763502,-1846.456527662,-1857.12543568,-1705.897021698
CC12C3C1N1C(C21)C3O,2.0327,73.17,-0.2263,0.0677,0.294,955.34,0.148575,29.71,-1763.2996624911,-1774.687695823,-1784.763607836,-1640.1303134441
OCC12CN1C(C2)C=O,3.4676,72.52,-0.2506,-0.0314,0.2192,1285.5798,0.14622,32.179,-1719.913690231,-1730.367990171,-1740.443902184,-1598.331938954
NC(=O)OC(CO)C=O,2.2246,62.06,-0.2589,-0.0286,0.2303,1226.7575,0.121736,33.766,-1550.3143227651,-1558.4186015,-1567.308521503,-1442.4128951971
c1c(nc(n1C=O)N)O,3.9191,68.54,-0.2029,-0.038,0.1649,1157.561,0.102098,29.791,-1438.436370664,-1445.864194697,-1453.567495181,-1341.793082065
CC(O)C1(CC1N)C#N,3.3943,76.77,-0.2428,0.024,0.2668,1177.7662,0.158163,36.756,-1811.4101500121,-1822.018189657,-1832.687097675,-1683.381998778
NC(=[NH2+])C(=N[O-])C#N,8.6565,66.06,-0.2025,-0.062,0.1405,935.7705,0.083084,28.975,-1175.376440247,-1180.949975185,-1187.468538677,-1094.422759175
C#CCCNC=O,3.6158,60.58,-0.2544,0.0225,0.2769,1006.1753,0.112152,27.132,-1370.980408182,-1378.434587593,-1386.139770604,-1280.430231973
C(C1CN1)C1=NNC=C1,1.8472,77.77,-0.2407,0.0229,0.2636,1394.478,0.150708,29.681,-1748.865072964,-1759.87409086,-1769.950002873,-1626.835280261
CC1(COC1=O)NC=O,1.5614,65.25,-0.2686,-0.0083,0.2603,1113.3364,0.123403,31.202,-1605.1548443111,-1613.855256596,-1622.745176599,-1496.390591868
CC12OC1C(=NO)C2O,1.9396,70.05,-0.2458,-0.0113,0.2345,1157.1853,0.121665,32.57,-1518.2504953921,-1526.9791455821,-1535.869065585,-1409.1404854901
CCOC1(C)CC(O)C1,2.5298,82.52,-0.2456,0.0764,0.3219,1342.3558,0.203595,38.509,-2104.8578312631,-2118.961723547,-2132.002615585,-1950.480577119
CC12NC1(C#N)C1CC21,5.2032,77.18,-0.2759,0.0126,0.2885,1019.8515,0.136695,30.345,-1716.159303884,-1726.349422535,-1735.831711034,-1600.101514334
N#CC1OC1C1CC1,3.8158,66.58,-0.2855,-0.0019,0.2836,1032.8862,0.118511,27.085,-1508.442529722,-1517.079563598,-1525.377115105,-1408.404417433
C1CC2(C1)CC2,0.1291,60.62,-0.2618,0.0944,0.3562,568.3062,0.143903,22.515,-1499.253915435,-1509.786654,-1518.67845653,-1395.967816562
CC1CC(C)(O)C1CO,1.3609,81.78,-0.2497,0.0698,0.3195,1305.1356,0.203297,39.961,-2106.2565488241,-2120.06425686,-2133.105148898,-1951.8717645721
O=C1OC2COCOC12,4.2579,60.39,-0.2592,-0.0006,0.2586,913.8245,0.114081,26.133,-1517.1241167371,-1526.0366270641,-1534.3335510621,-1413.949086957
OCC1CC(O)C2NC12,3.0814,73.97,-0.2369,0.0711,0.308,1268.7624,0.172336,33.433,-1860.350204431,-1872.6544009031,-1883.916304926,-1724.8917191281
O1C=C2N=CC=C2C=N1,1.4214,76.48,-0.2433,-0.0765,0.1668,934.3669,0.092559,23.264,-1440.73556364,-1448.6202142251,-1455.731146213,-1349.911165998
COC(C#C)C1(C)CC1,1.3672,84.54,-0.2519,0.0394,0.2914,1242.3788,0.179065,38.22,-2000.2031352611,-2012.394380113,-2024.249280141,-1859.5149899521
CC(CC(O)C#N)C=O,5.0661,73.15,-0.2668,-0.0372,0.2296,1431.9939,0.144661,35.488,-1763.2287539741,-1772.835916764,-1782.9118287771,-1642.622151683
CC1C2N(C)CC12C=O,3.6168,82.86,-0.2142,-0.0192,0.195,1227.9128,0.169327,34.298,-1904.286502084,-1916.227370845,-1927.489274868,-1769.297393513
CC(C#C)C1OC1C#C,1.1564,80.25,-0.2642,0.0158,0.28,1281.3856,0.131965,35.184,-1730.5574978891,-1739.648220772,-1749.130509271,-1616.4951869591
OCC12CC1C1NC21,1.4699,67.54,-0.2104,0.0702,0.2806,902.1528,0.142537,28.18,-1589.7300455821,-1600.338085227,-1609.8216287439,-1475.652046927
Cc1c([nH]c(=O)o1)C=O,3.8652,69.98,-0.2357,-0.0677,0.168,1176.1346,0.100384,29.085,-1500.165058503,-1507.516326438,-1515.2202544311,-1404.203872187
CCC1(CC(C)C1)C#C,0.6042,92.15,-0.2522,0.0567,0.3089,1406.8162,0.20349,39.131,-2196.4659876461,-2210.4475156751,-2223.488407713,-2042.659139183
CC12CCC(C)(O1)C2O,1.2799,77.96,-0.2492,0.0831,0.3323,1069.9384,0.181905,35.152,-1987.3222580181,-2000.4723366221,-2012.326609141,-1844.8356719151
N=C1CC(=N)OCCO1,4.5866,72.01,-0.2659,0.0017,0.2676,1101.641,0.137755,29.714,-1645.599054379,-1655.742109855,-1665.225025863,-1529.588955513
NC1=NCC2(CN12)C#N,4.031,71.74,-0.246,0.0001,0.246,1080.5037,0.114833,29.06,-1519.931592003,-1528.519680177,-1536.816604175,-1416.445317759
CC(=O)NC(=O)C1CN1,5.0669,72.82,-0.2525,-0.0318,0.2207,1493.4939,0.135105,32.47,-1659.1557588151,-1668.378886097,-1677.861174596,-1544.7470629171
Cc1c(cc[nH]1)OC,1.272,72.61,-0.1754,0.0489,0.2243,991.1532,0.142241,30.192,-1668.4378719431,-1678.273448009,-1687.756991526,-1555.57598573
COC12CC1OC2C#C,2.2095,74.39,-0.2357,0.0151,0.2508,1122.6444,0.132903,32.699,-1672.827297398,-1682.3880245221,-1691.87094053,-1557.838155675
CCC1(O)C2C3CN3C12,1.5341,78.21,-0.2207,0.0587,0.2794,1111.8174,0.169726,33.991,-1859.45976916,-1871.817303897,-1883.07920792,-1723.919080178
CCC1(C)NC1(C)C#C,1.0924,90.25,-0.2319,0.038,0.2699,1348.5229,0.190876,40.218,-2075.455897068,-2088.2388829071,-2100.68677894,-1928.318214257
OCC1=CC(=N)C=NN1,3.0737,78.54,-0.2066,-0.0303,0.1764,1252.0638,0.126769,29.904,-1578.998386664,-1588.2265340181,-1597.116454021,-1469.486771002
C(C=O)C#CC#CC#N,4.0763,99.0,-0.2704,-0.0857,0.1847,2426.5299,0.075297,29.761,-1409.245279493,-1414.2540563311,-1420.771992314,-1328.7578376081
N=C1OCC(=O)C1C#N,5.2734,64.29,-0.2866,-0.07,0.2166,1054.8117,0.088902,27.555,-1409.552131394,-1416.209374375,-1423.320306363,-1320.601475626
OC1C2OC1C21CO1,2.0828,57.76,-0.2591,0.0534,0.3125,838.0189,0.106269,25.101,-1338.4321438611,-1346.8853176,-1354.589873102,-1243.540232881
NC(=O)NC1C(O)C1O,2.3117,65.46,-0.231,0.044,0.275,1231.8799,0.13533,34.63,-1589.568775769,-1598.783117925,-1608.265406424,-1474.343063153
N=COC(C=O)C1CO1,3.2665,68.63,-0.2582,-0.0464,0.2118,1359.9527,0.121265,31.343,-1552.393260082,-1560.855218947,-1569.74513895,-1444.458574537
ON=C1C2CC1(N2)C#N,3.9514,72.32,-0.2564,-0.0121,0.2443,1126.0348,0.101138,28.748,-1377.233535367,-1384.83706192,-1392.540989913,-1280.829955206
CC1CCOC(=N1)C#N,5.7728,76.75,-0.2752,-0.0456,0.2296,1249.0249,0.137017,30.631,-1708.0023143931,-1717.916329084,-1727.399245092,-1592.2476116901
CC(=O)C1C(O)C1O,3.4859,62.79,-0.2397,-0.034,0.2057,905.6775,0.128204,30.519,-1535.9092261611,-1544.937825653,-1553.827745656,-1429.1649251891
Cn1ccc(n1)NC=N,1.5975,81.5,-0.1988,0.0175,0.2163,1371.8907,0.138207,30.932,-1658.542682522,-1668.242716644,-1677.725005143,-1543.163230201
CN=c1[nH]c(c(o1)O)N,3.2413,71.64,-0.1746,0.0494,0.224,1276.6409,0.123599,33.553,-1530.326906097,-1538.674030815,-1547.563323309,-1421.480449975
O=CCC1C2C3CC1N23,1.8507,75.08,-0.248,-0.0265,0.2215,1214.2837,0.148141,28.834,-1766.7082913791,-1777.881716633,-1787.957628646,-1644.8617313041
COC1COCC=C1,1.4421,70.6,-0.2432,0.0156,0.2588,1052.3156,0.154174,28.936,-1703.138492134,-1714.200220786,-1724.276760308,-1583.0972754521
Cc1ccc2n1CC=C2,1.7854,88.56,-0.178,-0.0064,0.1716,1073.0556,0.149999,29.492,-1887.9254599271,-1899.2049342021,-1909.280846215,-1765.2687857331
C#CC1(CC1)CCC=O,2.6659,83.49,-0.2471,-0.0205,0.2266,1552.9585,0.156079,35.431,-1891.1527387141,-1901.8931827581,-1912.561463267,-1764.2823415851
CC12CCC(C)(O1)C2=O,2.3282,75.62,-0.2379,-0.0063,0.2316,1048.2931,0.15778,33.37,-1870.4851022901,-1881.8536828431,-1892.5225908611,-1741.6518570091
OC(CC=O)C#C,3.1219,56.73,-0.2501,-0.0291,0.221,939.2042,0.098184,27.355,-1288.238953969,-1294.7750877131,-1301.887274719,-1204.269464643
CC1N2CC(C2)OC1=O,3.3943,71.0,-0.2264,0.0034,0.2298,980.5724,0.149273,29.377,-1752.069761427,-1763.436459453,-1773.512371466,-1628.791225814
OC1(CC2NC12)C=O,2.9504,61.15,-0.2507,-0.0314,0.2193,823.7364,0.118164,27.141,-1447.519563439,-1456.364930303,-1464.66248181,-1346.570308082
OC1CC=CC2CC1C2,1.4457,82.09,-0.235,0.0138,0.2488,1034.3461,0.185399,32.061,-2033.058251483,-2046.8163863081,-2058.671286336,-1890.4856966471
COC(C#C)C1OC1C,2.4173,78.77,-0.2584,0.0311,0.2895,1317.4745,0.155257,36.168,-1814.7911685041,-1825.2787264211,-1835.947634439,-1687.740048783
C(C#CC=O)C#N,1.7679,57.74,-0.2835,-0.0801,0.2034,1142.9084,0.064964,23.127,-1114.250161048,-1118.539812572,-1123.873011563,-1050.284403624
OC1C(=N)N2CC12C#N,3.755,69.96,-0.2744,-0.0319,0.2426,1065.5998,0.100686,29.27,-1425.367240721,-1432.827067713,-1440.530995706,-1329.079122216
CC(=O)C1C2CC1(C)C2,2.6927,83.8,-0.2353,-0.0134,0.2218,1185.1174,0.181275,34.473,-2024.3898421571,-2037.341000408,-2049.195900436,-1883.176471815
CCC12CN3C1C2C3C,1.7473,85.99,-0.2183,0.0821,0.3005,1284.82,0.194351,34.064,-2061.807576318,-2075.897663404,-2088.345559437,-1913.2649008561
CCNc1c([nH]nn1)C,4.2573,80.35,-0.1953,0.0097,0.205,1452.5862,0.159951,33.7,-1769.245310266,-1780.170241956,-1790.839149974,-1641.1142475561
CC1C2CC3CCC2C13,0.1042,87.85,-0.2747,0.0866,0.3613,1064.1858,0.210312,31.096,-2221.706909662,-2237.5985750871,-2250.638839616,-2065.504231837
CC(C)C#CC1(CC1)O,1.5326,90.24,-0.2276,0.0428,0.2703,1824.1433,0.179688,38.589,-2015.4723117581,-2027.4847165451,-2039.339616573,-1876.8505535861
ON=C1CC(=O)N2CC12,3.274,69.74,-0.2519,-0.0241,0.2277,1130.1715,0.112234,29.003,-1490.0910290171,-1498.6138562551,-1506.910780253,-1387.112409554
CC1=CC2OC1C1NC21,3.2852,75.16,-0.23,0.0114,0.2414,975.8242,0.149664,28.558,-1776.1686170631,-1787.8176941391,-1797.893606152,-1652.765207159
CC(C)(C=O)N1CC1,1.6656,72.19,-0.2177,-0.0261,0.1916,923.2488,0.162647,33.043,-1762.0138965501,-1773.2789381181,-1783.947846136,-1635.655546765
CC1OC(N)=NC1C,1.5771,68.94,-0.2189,0.059,0.2779,963.2006,0.154768,31.002,-1687.604506839,-1698.466687629,-1708.543227151,-1567.169842014
CCOCCOCC=O,2.9139,78.53,-0.258,-0.0286,0.2294,2686.576,0.177844,37.178,-1927.1861880211,-1938.685917955,-1950.540817983,-1788.569449921
NC1C2OCCC12C#N,3.9605,73.5,-0.2453,0.0315,0.2768,1065.2845,0.137385,30.915,-1684.690355043,-1694.53157869,-1704.013867189,-1569.1490054
Cc1cc(oc1N)C=O,5.5872,82.67,-0.2013,-0.0376,0.1638,1294.4062,0.123614,31.786,-1657.8059869561,-1666.468121192,-1675.358041195,-1549.448987854
CC1(C=CCCC1=O)C,2.5486,84.16,-0.2342,-0.0113,0.2229,1126.0458,0.182184,35.137,-2066.2359073311,-2079.1588276771,-2091.013100196,-1924.726352741
CN1C(=O)C2CC2C1=O,1.8264,70.23,-0.2597,-0.0277,0.232,1013.0805,0.125445,28.993,-1670.624740808,-1679.870458414,-1688.760378417,-1561.639605197
CNCc1nc(on1)N,3.1769,70.75,-0.2203,0.008,0.2283,1397.536,0.137143,32.017,-1590.479291328,-1600.037508416,-1609.519796915,-1474.764121692
CC1OC2(CC2)C2CC12,1.3525,82.93,-0.2268,0.0855,0.3123,1135.9064,0.182942,33.005,-2029.647740068,-2043.197541905,-2055.051814424,-1887.28351822
CC1CC2C(C3CO3)N12,1.4463,78.46,-0.2252,0.0799,0.3052,1092.3783,0.171244,32.014,-1877.4673949331,-1890.0288700951,-1901.290774118,-1741.8263045111
OCC12OCC3C1CC23,2.3667,74.62,-0.2452,0.0906,0.3357,1017.3524,0.161115,29.625,-1831.3046953481,-1843.608264311,-1854.277172329,-1701.64753075
CC1C(C#N)C(O)C1=O,3.7923,69.19,-0.2589,-0.0483,0.2106,1084.8435,0.122406,32.461,-1635.9222380901,-1644.3961196261,-1653.2860396291,-1527.6323824511
CC12CC1(O)COCO2,1.681,71.15,-0.2439,0.0679,0.3118,1031.4349,0.15864,33.165,-1799.6343161181,-1811.193031898,-1821.861939916,-1670.262668115
CC12CC1C(=O)C2O,2.3914,65.75,-0.2303,-0.0152,0.2151,875.154,0.129129,29.262,-1580.235206903,-1589.512299959,-1598.402847471,-1473.298888177
COC1C(O)C1C=O,3.7198,63.17,-0.2411,-0.0186,0.2224,1018.6973,0.1278,30.371,-1514.9278352371,-1523.6922534401,-1532.582800952,-1408.696209118
C1CC2(CC2)COC1,1.2883,74.75,-0.2432,0.085,0.3282,937.0436,0.179542,28.981,-1887.6098229,-1900.881010741,-1912.143542273,-1753.5851956621
CC(O)C12CC(C)C1N2,2.2418,82.21,-0.2468,0.0695,0.3163,1356.7554,0.193201,36.912,-2028.9694028391,-2042.414410673,-2054.862306706,-1880.919949451
Cc1c(nc(o1)OC)N,1.4201,73.31,-0.1824,0.0389,0.2213,1298.0233,0.135641,33.043,-1660.635425037,-1669.8572973011,-1679.340213309,-1545.434185272
C(C#N)c1[nH]nc(n1)O,2.9729,63.5,-0.248,-0.0063,0.2418,1279.4808,0.091192,27.484,-1368.571401131,-1375.287629958,-1382.398561946,-1279.074812533
CC1OCC=CC2CC12,1.0,84.94,-0.2264,0.021,0.2474,1130.9185,0.184012,32.751,-2034.0541082661,-2047.546179275,-2059.401079303,-1891.930849874
CNC1=NC(=N)C=CO1,5.2494,78.22,-0.2179,-0.0123,0.2056,1218.6818,0.126148,30.042,-1601.355904825,-1610.348736304,-1619.238656307,-1492.30425326
OCC1CNC(=O)C=C1,2.7129,74.49,-0.2437,-0.0401,0.2036,1232.3236,0.149565,31.746,-1774.383981467,-1785.0654396651,-1795.141351678,-1652.2205293471
CC1CC11CCC(=O)C1,2.9294,82.78,-0.2327,-0.0125,0.2202,1334.3385,0.182245,34.068,-2056.6306270681,-2069.7455651681,-2081.600465196,-1915.1286025861
c1coc(n1)C#N,4.7347,52.55,-0.2753,-0.0673,0.208,640.2059,0.057098,18.031,-1034.786813851,-1039.555254742,-1044.295457728,-974.871627022
N#CC1CC(C=C1)C#N,2.1453,75.28,-0.2944,-0.0298,0.2646,1272.8296,0.114238,28.626,-1638.944321434,-1647.3228216021,-1655.6197456,-1536.925790741
C#Cc1c(=O)ccon1,1.9444,72.93,-0.2569,-0.0792,0.1778,1043.5885,0.076528,27.141,-1345.057383883,-1351.13982862,-1357.657764603,-1262.113871772
OCC1CC2C3NC3C12,3.0186,77.62,-0.2273,0.0689,0.2962,1147.565,0.172343,31.643,-1874.9084132311,-1887.6782213811,-1898.940125404,-1739.092247798
O=CC1CN2CC12C=O,2.335,70.9,-0.2518,-0.0527,0.1991,1135.4938,0.122413,29.698,-1602.196139376,-1611.1789307111,-1620.068850714,-1493.587509165
CCC1C(OC1=O)C#N,4.0578,70.19,-0.2949,-0.0184,0.2765,1290.6747,0.123469,30.857,-1649.4130540811,-1658.131036618,-1667.0203291121,-1541.103745663
CC12CC1(CO)C1OC21,1.4249,74.76,-0.2519,0.0637,0.3156,1121.9931,0.157899,33.228,-1822.58106523,-1833.9540383461,-1844.622946364,-1694.1086376241
CC(=O)NC(=N)C1CN1,3.825,75.89,-0.2384,-0.0158,0.2226,1481.6397,0.147145,33.624,-1703.328627361,-1713.252682196,-1723.328594209,-1582.690022111
C#CCC#CC#CC#C,0.8819,111.97,-0.2374,-0.0521,0.1853,2322.8724,0.085744,33.135,-1519.3963268261,-1525.0715182221,-1532.18245021,-1432.3965965391
CC(=O)C1C(O)C1C#C,3.3864,76.47,-0.2393,-0.0308,0.2085,1134.4644,0.13265,34.334,-1718.9749367671,-1728.2444997151,-1737.727415723,-1604.309589688
CCC1(C)CC1(C)O,1.2928,78.79,-0.2446,0.0728,0.3174,1103.8271,0.197515,37.48,-2011.594306138,-2024.9251073341,-2037.373630876,-1865.915581752
C(CC=O)CNC(=O)N,4.4225,74.49,-0.2455,-0.0175,0.228,2027.1266,0.15787,36.168,-1795.955230851,-1806.244495924,-1816.913403942,-1669.303206854
CC12CC1OC1CCC21,1.4553,80.67,-0.2247,0.0803,0.305,1047.5587,0.183842,31.872,-2026.597418819,-2040.360573716,-2052.215473744,-1883.979683335
COC(=O)C1C(O)C1O,3.0859,67.04,-0.2382,-0.009,0.2292,1220.4644,0.134053,33.346,-1639.9590034871,-1649.2775121371,-1658.760428145,-1524.876362923
CN=C1OC2CC1CO2,1.9542,73.96,-0.2484,0.0284,0.2768,1075.02,0.149796,28.816,-1761.4491384501,-1772.699747311,-1782.775659324,-1638.762343824
CC1(CCC1=NO)C,0.7395,75.32,-0.2401,0.0102,0.2503,1026.1629,0.163126,33.427,-1750.4633383871,-1761.646176276,-1772.315711803,-1625.3254936071
CCC1C2C3OC3CN12,0.7799,77.63,-0.2184,0.0652,0.2836,1075.346,0.172001,31.192,-1897.2207507441,-1909.9786362231,-1921.240540246,-1761.5802878311
COC(=N)NC(=O)C=O,1.7137,66.29,-0.2671,-0.098,0.169,1444.5855,0.111245,31.448,-1490.609351451,-1498.155774685,-1506.452071174,-1388.847471939
N#CCC1=CC2CC2C1,3.9363,81.85,-0.2394,0.0002,0.2396,1329.4166,0.149109,30.245,-1863.322087055,-1874.360597874,-1884.436509887,-1741.414031098
O=C1C=CCC11CCO1,3.511,74.12,-0.2257,-0.0545,0.1711,1016.6681,0.136647,28.801,-1744.9732621461,-1755.2587621651,-1764.741678173,-1629.5279213801
OC12CC1C1OCC2O1,2.4375,65.5,-0.257,0.0713,0.3284,888.1676,0.137737,27.96,-1665.9786641721,-1676.906105898,-1686.389021906,-1548.789475895
OCC1C(C#C)C1C#C,1.3302,80.65,-0.2471,0.0201,0.2672,1168.8744,0.133133,35.237,-1732.445044961,-1741.6073038701,-1751.090219878,-1618.0947074001
CC1CC2(CO2)CC1O,2.7899,77.92,-0.2549,0.0681,0.323,1159.4256,0.182535,34.483,-1984.8536376121,-1997.9880284911,-2009.842928519,-1842.865293655
O=COC1CC2CCC12,4.0113,77.1,-0.2748,0.0102,0.285,1363.6058,0.159468,30.569,-1859.3054019461,-1870.992757071,-1881.661665089,-1731.361964427
O=CNC1CC2OCC12,1.9128,73.24,-0.2525,0.024,0.2765,1247.7928,0.148579,29.874,-1740.7789919901,-1751.6687831761,-1761.74406768,-1619.182180497
CCC1COC1CC#C,2.3807,85.13,-0.2424,0.0538,0.2963,1580.8104,0.180401,36.229,-2007.1935855211,-2019.522254844,-2031.377154872,-1867.404660609
CC#CC(C#N)N1CC1,5.0958,81.45,-0.2577,0.0044,0.2621,1379.4029,0.134025,33.465,-1706.219561324,-1715.1816448621,-1724.66456087,-1593.8647023831
CC(C)CCC(=O)OC,1.5753,83.55,-0.2673,0.0193,0.2866,2033.8625,0.202722,39.559,-2143.2111813431,-2156.4754665851,-2169.515731114,-1991.231639088
c1cn(ncc1=O)C=O,3.853,73.94,-0.2504,-0.0818,0.1686,1172.1232,0.09039,25.98,-1411.6260486391,-1418.752040843,-1425.862972831,-1321.611137607
O=C1C2OC3CCC2C13,3.2947,71.08,-0.2239,-0.0154,0.2085,929.1193,0.138785,26.352,-1736.3343457431,-1747.425567318,-1756.908483326,-1619.428164025
CCC1C(O)CCC1=O,3.8383,78.45,-0.2319,-0.0107,0.2212,1241.0249,0.181848,35.418,-2011.7813038201,-2024.5140889391,-2036.3689889671,-1870.525890375
NC(=O)C1(O)CC2CC12,3.2216,71.64,-0.2334,0.0281,0.2614,1052.5736,0.147405,33.385,-1751.990067784,-1762.633875442,-1772.709787455,-1629.512861164
CC1=NC(=N)N=CC=C1,5.0507,80.65,-0.2494,-0.0833,0.1661,1055.1525,0.125445,29.344,-1641.15566315,-1650.501154687,-1659.390447181,-1531.517918179
CC1COC1CC1CC1,1.7207,85.86,-0.2376,0.0857,0.3233,1512.9871,0.205489,35.528,-2145.5304546071,-2159.934923702,-2172.97581574,-1991.95829451
CCC1NC(=O)C1(C)O,2.7692,76.21,-0.2394,0.0255,0.265,1292.4924,0.168783,37.0,-1893.747488429,-1905.1694072471,-1916.43131127,-1759.109157389
N#CC12NC1CCC=C2,3.6487,79.03,-0.2587,-0.0169,0.2418,1088.8991,0.138463,29.371,-1741.11157176,-1751.4598226791,-1760.942738687,-1625.018641706
CCC12CC(C#C)C1O2,2.1387,82.45,-0.2449,0.0452,0.2901,1373.1393,0.156947,34.272,-1872.2640903051,-1883.4224553431,-1894.091363361,-1744.363950907
Cn1ccc(c1N)C#C,2.936,87.18,-0.181,0.0283,0.2093,1211.4405,0.135942,34.031,-1744.031998646,-1753.4157682321,-1762.89868424,-1628.8163261741
OC1(CC1)C1C2CC1O2,1.5553,74.59,-0.2324,0.0686,0.301,1126.532,0.158436,31.74,-1798.8329871251,-1810.694789752,-1821.36369777,-1669.8792601161
CC(=N)NC(=O)CCO,3.7813,75.01,-0.2454,-0.0122,0.2332,1823.2581,0.157611,36.335,-1788.754565076,-1799.019984807,-1809.688892825,-1661.883540438
Cc1cc(c(o1)C)C#C,0.8192,86.95,-0.2054,0.0009,0.2062,1298.4747,0.133857,33.63,-1800.984087977,-1810.3195393701,-1819.802455378,-1686.3563914381
CC1OC(=O)C2(C)OC12,4.1919,68.48,-0.2598,-0.0075,0.2523,1068.8238,0.13474,31.159,-1707.5988261061,-1717.4689151671,-1726.9518311751,-1591.752507089
OC1C2COC(=O)C12O,2.5582,60.91,-0.251,-0.0016,0.2494,940.1333,0.112276,29.815,-1519.7282790871,-1528.106151746,-1536.403075744,-1416.6486306751
C1CC11C=CC2OCC12,2.0447,80.76,-0.2304,0.0104,0.2409,1053.8117,0.160997,29.426,-1897.8375920911,-1910.1323759281,-1920.800656437,-1768.522419898
CCC(C)(C)OCCO,2.3551,85.68,-0.2569,0.0696,0.3264,1553.5561,0.225609,42.557,-2238.4651650161,-2253.3716413111,-2267.5985253591,-2072.380475459
C#CCN1C2C3OC3C12,2.203,74.48,-0.2287,0.0366,0.2653,1204.5502,0.121886,30.155,-1578.32946207,-1587.6485982291,-1596.538518232,-1469.469828259
O=C1CCC2(CO2)C1=O,4.3871,66.2,-0.2376,-0.1027,0.1349,1056.1898,0.111494,28.715,-1565.3845789091,-1573.8245749591,-1582.121498957,-1463.005230541
CNCC(CC#N)C#N,5.9237,77.73,-0.2468,0.0099,0.2567,1626.5768,0.1471,34.502,-1763.0881919581,-1772.751830558,-1782.827742571,-1642.493512338
C1OC2CCCCOC12,2.1419,78.03,-0.2441,0.0695,0.3136,1150.8587,0.185113,30.934,-1980.6229719341,-1994.374831669,-2006.229731697,-1838.057319697
COc1c(c(no1)O)N,2.0869,65.96,-0.1933,0.0246,0.2179,1192.9089,0.111793,31.815,-1448.1131869531,-1455.70165329,-1463.998577288,-1346.392723035
COCC12CC1OC2=O,3.05,68.46,-0.2622,-0.003,0.2592,1159.7397,0.134697,30.803,-1672.6390446981,-1682.3641791801,-1691.847095188,-1557.6097423991
CC(=O)CC(=O)C1CC1,3.5888,78.42,-0.2423,-0.0241,0.2182,1529.4547,0.156336,34.57,-1881.32218272,-1892.04003644,-1902.708944458,-1754.8596664411
CCc1c[nH]c(n1)CC,3.1598,87.02,-0.2064,0.0389,0.2453,1536.3654,0.18339,35.15,-2028.9781879651,-2041.55033078,-2053.405230808,-1888.711728704
CCC1(O)CCC11CO1,3.0676,78.38,-0.2516,0.0621,0.3138,1201.5395,0.180255,36.211,-1966.7882810111,-1979.460197757,-1991.315097785,-1825.321397033
O=CC1CC1C#CC#C,2.8424,91.38,-0.2415,-0.0336,0.2079,1625.599,0.10994,32.259,-1626.99906011,-1634.7174208101,-1643.014344808,-1526.113183162
CC(C)Cc1cn[nH]n1,0.4949,80.51,-0.2573,-0.0026,0.2547,1447.9299,0.172329,33.211,-1891.13642348,-1903.1965189511,-1914.458422974,-1756.4717370621
CCCC1(C)CCC1=O,2.4651,86.2,-0.2326,-0.0167,0.216,1410.8064,0.203458,38.221,-2178.443301657,-2192.3194081741,-2205.359672703,-2025.0688068951
CC12C=C3CN4C1C2C34,2.6743,89.07,-0.2134,-0.0274,0.186,1086.1082,0.148181,30.428,-1849.065082575,-1860.151284078,-1870.227196091,-1726.5997986261
OCC12CN1C1COC21,1.2256,70.94,-0.2366,0.0437,0.2802,1099.9733,0.148003,30.161,-1691.2007609181,-1702.290727475,-1712.366011979,-1568.535301598
CCC1CCC(O)C1,1.314,77.8,-0.2591,0.0746,0.3338,1181.5371,0.201302,33.264,-2027.330349331,-2041.3846684041,-2053.833191946,-1881.6873929581
CC(=O)CC#CC=O,4.6788,69.92,-0.264,-0.0614,0.2026,1550.4521,0.102761,29.864,-1459.2213512711,-1465.776310285,-1473.480865787,-1368.976771945
C1C=CC(=O)CN1,3.2258,59.95,-0.2164,-0.0521,0.1643,682.8781,0.115692,22.725,-1387.540370692,-1396.190582257,-1403.895765268,-1295.052446691
CC12OC3C1CC23C=O,2.3417,73.62,-0.2332,-0.0341,0.1991,1023.4267,0.133763,30.311,-1687.5925841681,-1697.6641036181,-1707.147019626,-1571.957735684
CC1CC1CC#CCO,1.225,89.32,-0.2392,0.0377,0.2769,2214.0923,0.18034,37.605,-2007.4219987971,-2019.3427872701,-2031.197059789,-1868.6904265501
Cc1ccc([nH]1)N(=O)=O,5.2352,77.94,-0.2374,-0.0728,0.1645,1235.5747,0.11309,28.834,-1496.523623776,-1504.869493476,-1513.1657899651,-1393.8731915201
OC1CN2C1=CCC2=O,2.4123,72.63,-0.2185,-0.0105,0.208,1117.5869,0.124919,29.192,-1628.9016673981,-1638.2785343851,-1647.167826879,-1519.5155535361
CCCN1CC1(C)C#C,1.4566,91.21,-0.2288,0.0463,0.2751,1684.724,0.190917,39.124,-2066.373959311,-2079.246678937,-2091.69457497,-1919.472847393
CC1(CC#N)CC2NC12,4.6687,79.17,-0.2423,0.033,0.2753,1215.2121,0.159435,32.802,-1848.770153345,-1860.280550932,-1870.94945895,-1719.962635933
CCC12CN1C(CO)C2,2.6872,82.33,-0.2361,0.0683,0.3044,1488.1811,0.193912,35.899,-2023.9957665051,-2037.5587460311,-2050.006642064,-1876.068049863
CCCn1c(cnn1)C,4.9378,81.63,-0.2431,0.0072,0.2503,1406.2848,0.171359,33.498,-1889.288409475,-1901.148957084,-1912.410861107,-1754.739812222
OC12C3C4C1C1C2C3N41,1.9401,69.27,-0.2157,0.0404,0.2562,779.173,0.126004,24.967,-1588.6582602101,-1599.2656723461,-1608.155592349,-1477.798755216
OC1CNC11C2CC1O2,1.2822,71.6,-0.2281,0.0686,0.2968,1037.7867,0.147877,30.293,-1682.3164884961,-1693.498698876,-1703.574610889,-1559.4006530851
CCC1(C)CN1CCO,2.1471,86.87,-0.2267,0.0814,0.308,1624.8587,0.215437,39.963,-2159.586028698,-2174.0764665261,-2187.70972706,-1999.6057466931
CC1C2C(C1O)C2(C)O,0.6146,78.78,-0.2372,0.0667,0.3039,1253.2279,0.18032,37.31,-1964.6359251411,-1977.2846240541,-1989.1395240821,-1822.785005655
CCC1OC(=NC)C1C,2.2699,86.06,-0.243,0.0349,0.278,1467.5572,0.192542,37.189,-2058.562727279,-2071.530828273,-2083.978724306,-1911.560586412
CCC12CC(C1)C=CC2,0.2624,89.56,-0.2294,0.0246,0.2539,1181.6083,0.207766,33.933,-2219.7735544331,-2235.0207681151,-2248.061032644,-2064.3904033621
CC1OC11CN(C)C1,2.368,73.14,-0.2133,0.0842,0.2975,1110.5445,0.163754,31.155,-1748.230661365,-1759.83016523,-1770.499700757,-1621.652055921
N=C(OC=O)C1CC1,4.5833,64.61,-0.2699,-0.0264,0.2435,1176.1961,0.117782,27.803,-1484.428387801,-1492.717781691,-1501.015333198,-1385.081162921
CC(=O)C1CCC(=O)O1,1.8847,68.06,-0.2579,-0.0333,0.2246,1172.8035,0.134853,30.999,-1730.1621672191,-1739.8182757111,-1749.3011917191,-1615.55957104
N#CC1=CC2CC1O2,4.2024,65.61,-0.2612,-0.063,0.1982,844.9111,0.097237,22.96,-1378.660490833,-1386.483018027,-1393.594577524,-1290.576424994
C1CC1C1OC1C1CN1,1.7427,79.88,-0.2426,0.0876,0.3302,1360.0001,0.171637,32.197,-1884.9278494341,-1897.352527634,-1908.614431657,-1749.88414758
CC1C2OC2(C)C11CC1,1.8498,82.45,-0.2405,0.0824,0.3229,1118.7115,0.180783,35.036,-2011.4876296081,-2024.511578903,-2036.366478931,-1869.626669978
OCCCC1CC1O,1.0657,72.02,-0.2525,0.0794,0.332,1571.8231,0.175586,34.037,-1820.700420757,-1832.490687358,-1843.75321889,-1688.9611812971
CC12CC3(CC(O)C13)C2,1.3028,84.94,-0.2252,0.0645,0.2898,1113.9812,0.18214,33.775,-1965.3349701671,-1978.8094709241,-1990.664370952,-1822.8465015371
O=C1CN2CC3(CO3)C12,2.8192,69.53,-0.2458,-0.0362,0.2096,1030.2947,0.123395,28.254,-1585.8269396021,-1595.395196834,-1604.285116837,-1476.39690011
CC(O)C1(NC1C)C#C,1.8792,82.34,-0.2411,0.028,0.2691,1220.6275,0.167721,38.566,-1891.955322725,-1903.185851298,-1914.447127812,-1757.727382571
OC1C(CC#C)CC1=O,1.6847,74.31,-0.2551,-0.0337,0.2214,1297.1316,0.133017,33.796,-1715.8417843301,-1725.1295450391,-1734.612461047,-1601.3866527661
C(c1c(c([nH]n1)O)N)O,3.701,68.26,-0.1918,0.0246,0.2164,1188.3317,0.125062,33.351,-1527.440364697,-1535.936209048,-1544.825501542,-1418.20799054
CCC1=CCC(C1)C#C,0.9305,91.71,-0.2323,0.0257,0.258,1531.3402,0.181892,35.675,-2084.015747337,-2096.7378648031,-2108.592764831,-1943.362115023
OC1CN=C2OC3C1C23,3.6015,67.57,-0.244,-0.0396,0.2044,856.4285,0.125303,27.454,-1565.900391307,-1575.939907798,-1584.8298278011,-1455.434961965
CC1C2C3C4C(N14)C23O,1.693,73.32,-0.2159,0.0708,0.2867,939.5159,0.148242,29.812,-1761.5194194581,-1772.9827538701,-1783.058665883,-1638.2019782871
CC1(NC1C#C)C=O,2.0718,70.57,-0.2579,-0.0475,0.2103,987.2632,0.116255,30.112,-1496.704973877,-1504.7998399771,-1513.097391484,-1396.79110837
COC1(C)C2OCC12O,1.5097,71.63,-0.2202,0.0584,0.2786,1083.309,0.156307,34.963,-1769.3312789991,-1780.334649314,-1791.003557332,-1640.6530284411
CC1CCC2NC2C1O,2.7942,80.86,-0.2469,0.0634,0.3102,1136.4993,0.196936,33.865,-2049.987816794,-2064.282471814,-2076.729740338,-1900.8050821521
N#CCC1CCC=CC1,4.0558,84.5,-0.2479,0.0198,0.2677,1410.85,0.172939,32.274,-2003.687692738,-2016.126803645,-2027.388707668,-1868.724312036
CC(O)C(=O)NC(C)=N,1.8892,76.43,-0.2615,-0.0217,0.2398,1478.2761,0.157791,36.265,-1794.6249117711,-1805.165807953,-1815.834715971,-1666.9776585001
OC1COC(C1)C1CN1,0.367,74.97,-0.2439,0.0692,0.3132,1354.7009,0.172164,32.418,-1855.6118839721,-1867.974438781,-1879.235715295,-1720.543081758
N#CC1C2N1CC21CN1,4.2875,75.49,-0.2509,0.0079,0.2588,1247.6197,0.125208,28.827,-1582.429605876,-1591.913776902,-1600.803696905,-1472.742287694
CC12CC1C(O)CC2=O,2.1713,75.64,-0.2374,-0.0101,0.2273,1131.8741,0.158826,33.35,-1877.4441771001,-1888.8748810441,-1899.5437890621,-1748.7006656061
O1C2C3C=CC1C=CC23,1.2276,76.17,-0.2174,0.0112,0.2286,818.7223,0.139642,26.368,-1787.2259531521,-1798.560648219,-1808.042936718,-1670.0574726721
c1c(c(cnc1F)O)N,4.1819,68.32,-0.2154,-0.0088,0.2066,1120.7905,0.101801,29.558,-1474.710155918,-1482.399651204,-1490.103579197,-1378.008508982
OCC(CC#N)C1CN1,4.2972,75.58,-0.2496,0.0268,0.2764,1346.7048,0.158943,34.589,-1797.614364647,-1808.389321686,-1819.058229704,-1669.909380548
CCC1OCOC1C,1.2411,71.01,-0.2495,0.088,0.3375,1038.2355,0.177058,31.389,-1843.7325110931,-1856.11514619,-1867.377677722,-1710.860617888
NC(=[NH2+])C1=NC=C([O-])N1,6.4097,85.19,-0.1857,-0.0482,0.1375,1242.1597,0.114682,31.279,-1500.594274659,-1508.755656713,-1517.052580711,-1397.399164591
Cc1c[nH]nc1OC,1.5876,67.51,-0.2089,0.0354,0.2443,957.6263,0.131228,28.842,-1551.564320693,-1560.672613828,-1569.56316134,-1444.719618281
CC12CC1(COC2)C#N,3.3407,76.68,-0.273,0.0232,0.2961,1069.5004,0.148524,31.303,-1810.9658736401,-1821.818014286,-1831.893926299,-1688.4767443491
CCC1CC2C(O)C12,1.4518,74.58,-0.2443,0.076,0.3204,1026.3425,0.177149,31.635,-1868.822830949,-1881.4175640881,-1892.68009562,-1735.667931185
C1C2C3CC4CC3C2C14,0.1029,83.27,-0.2599,0.0882,0.3481,852.8822,0.18856,26.565,-2085.738887051,-2100.8643639871,-2112.719264015,-1941.849818333
CCC1=CC(=O)CC1C,4.2423,87.2,-0.2289,-0.0364,0.1925,1368.4535,0.182124,35.055,-2072.8435771011,-2085.5543994051,-2097.409299433,-1932.1667269541
CC(COCC#N)C#N,1.2244,74.69,-0.3034,-0.0066,0.2968,1808.5642,0.134104,33.684,-1698.1843085791,-1707.027792916,-1716.510708924,-1584.458342473
CN1CC2(C#N)C(N)C12,4.83,79.49,-0.2189,0.0177,0.2367,1168.8373,0.148298,32.834,-1726.845154645,-1737.360322958,-1747.435607462,-1604.3497502641
CC1C2OC(C)C12CO,1.4496,78.57,-0.2343,0.0637,0.298,1184.5015,0.180925,36.088,-1959.4520732921,-1972.0549640481,-1983.909236567,-1818.083708227
OC1C2C(O)C1C2O,2.982,60.48,-0.2401,0.064,0.3041,863.9937,0.130822,28.584,-1493.8178049681,-1503.575569918,-1512.46611743,-1385.833546212
CCC(C)C1CO1,1.6625,67.32,-0.2612,0.0863,0.3475,947.125,0.170474,29.897,-1728.740231825,-1740.420684351,-1751.090847387,-1604.8812503871
c1nc2n(c(=O)n1)CC2,5.2951,69.5,-0.2593,-0.0551,0.2043,958.3385,0.104227,24.83,-1484.213779723,-1492.501918595,-1500.205846588,-1387.098604356
c1c(=O)[nH]nc(n1)C=O,1.2579,68.17,-0.2696,-0.1081,0.1615,1164.1849,0.078538,25.406,-1295.564494035,-1301.795030896,-1308.312966879,-1212.017318266
O=CNC1=NCC2CC12,5.2588,76.33,-0.241,-0.0136,0.2274,1234.8855,0.13776,29.195,-1704.266753316,-1714.496405034,-1723.979321042,-1588.447417186
NC(=[NH2+])C(CC=O)=N[O-],5.0358,77.42,-0.183,-0.0452,0.1378,1213.3465,0.122513,33.927,-1510.6921494871,-1519.072532182,-1527.9624521851,-1401.677520953
C1CC1C12OC1C1OC21,3.3423,71.42,-0.2399,0.0437,0.2837,1084.9462,0.134514,29.194,-1663.4805508431,-1673.9386158371,-1683.4215318451,-1547.5689708901
CC1CC=CC2(CC2)C1,0.2503,92.83,-0.2203,0.0311,0.2514,1294.4331,0.207317,34.895,-2225.461296009,-2240.4882540321,-2253.52914607,-2070.306558214
CCOC(C)C(N)C#N,3.1327,79.88,-0.2621,0.0339,0.296,1442.3245,0.180771,38.534,-1943.9751913161,-1955.7579278091,-1967.612827837,-1803.888199629
CC1(NC2CC1C2)C#N,3.4632,79.01,-0.2426,0.0267,0.2692,1022.9772,0.161513,31.141,-1860.866644338,-1872.880304143,-1883.549212161,-1731.240227681
COC1OC(=N)N2CC12,4.0446,70.28,-0.2538,0.0276,0.2814,1111.1616,0.136602,29.626,-1626.614397093,-1636.685289034,-1646.168205042,-1510.6413212581
CC1C(O)C2CC12C#N,4.3333,77.41,-0.2687,0.0185,0.2873,1158.4849,0.147315,33.006,-1794.9173309651,-1805.398613792,-1815.474525805,-1672.915776167
CCOc1n[nH]nn1,0.5683,59.72,-0.2551,-0.0253,0.2299,1073.9789,0.108519,25.172,-1304.679689769,-1312.573752989,-1320.277680982,-1210.3424967451
N#CC1C=CC2OCC12,3.7029,72.72,-0.2593,-0.0168,0.2425,1030.0333,0.126389,27.335,-1675.734546595,-1685.43269819,-1694.322618193,-1566.327724936
OCC1(C#N)C(O)C1O,5.8916,66.09,-0.2608,0.0091,0.2699,1117.8191,0.122856,33.825,-1558.5164929041,-1566.9351536481,-1575.824446142,-1449.749102916
CC(=N)OC1=CN=CN1,5.0663,74.47,-0.2051,-0.0014,0.2037,1284.2546,0.125596,29.608,-1605.203162504,-1614.332163436,-1623.222083439,-1496.089387548
C1C2C=CC3CC12C=C3,0.147,84.27,-0.2065,0.014,0.2206,894.805,0.162817,28.368,-1944.8781767671,-1957.7308161051,-1968.399724123,-1814.791168504
C1C(=O)COCO1,1.9882,49.73,-0.2417,-0.0343,0.2074,658.5511,0.102319,21.9,-1262.7187904481,-1270.457858945,-1277.570045951,-1176.915719824
CCC1C2C3CC1(C)N23,1.7551,85.05,-0.2366,0.0807,0.3172,1200.0584,0.194494,34.087,-2075.9152336561,-2089.9708077471,-2102.41870378,-1927.4290340041
OC1C2CCC11CCN21,1.875,78.66,-0.2097,0.0727,0.2824,970.5841,0.173073,30.842,-1883.5893727371,-1896.7287836881,-1907.990687711,-1746.914774992
CC12COC(C1)C1CC21,1.5679,80.29,-0.2363,0.0848,0.3212,977.768,0.185396,30.87,-2036.574811919,-2050.70568709,-2062.560587118,-1893.386043245
CC1(Cn2c1ccn2)C,3.1741,82.27,-0.2326,0.0339,0.2665,1112.8062,0.160711,31.388,-1862.204493526,-1873.9433043891,-1884.612212407,-1733.107694465
CC12OC3CCC1C23C,1.6824,81.92,-0.2155,0.0891,0.3046,1048.4087,0.182881,33.117,-2030.8293395151,-2044.220381575,-2056.075281603,-1888.53226113
O=C1C=CC2C3CN2C13,3.7354,75.03,-0.2422,-0.0662,0.176,938.0867,0.127193,25.729,-1643.3356294161,-1653.6261495071,-1662.51606951,-1532.9749940771
C1CC1C(=O)C(F)(F)F,2.9478,56.05,-0.2755,-0.0499,0.2256,1164.7346,0.096288,29.594,-1403.6949623881,-1410.8404073711,-1418.544335364,-1309.2372876361
C#CC=O,2.7824,31.14,-0.2777,-0.0735,0.2042,268.3921,0.037208,13.049,-639.55089771,-642.205888289,-645.168985787,-605.675451854
CC1(C)CC2C1OC2=O,4.2052,74.9,-0.2706,0.0092,0.2798,1127.9115,0.158633,32.351,-1875.6488738511,-1887.2659479681,-1897.9342284771,-1746.7001669141
c1c(oc(n1)CCO)N,2.068,72.58,-0.1974,0.0248,0.2221,1577.1744,0.136149,32.512,-1655.372507054,-1664.6966632851,-1674.179579293,-1540.848977009
OC1C2NC(=O)C=CC12,3.7608,71.15,-0.2405,-0.0374,0.203,984.8515,0.126042,29.325,-1639.435033472,-1648.939912295,-1657.829832298,-1529.732027565
CCC(CC#N)C1CO1,4.2453,79.37,-0.2816,0.0336,0.3152,1458.9901,0.169571,35.08,-1925.819473419,-1937.4026620501,-1948.664566073,-1791.9021502201
CNC(=O)C1CCO1,2.7284,65.44,-0.2346,0.032,0.2666,1047.4786,0.142486,29.073,-1608.409733494,-1618.229621835,-1627.713165352,-1495.677114135
Cn1cc(nc1OC)N,1.8443,76.74,-0.1681,0.0587,0.2268,1254.9273,0.148102,34.081,-1722.295714395,-1732.236084464,-1742.311368968,-1600.652467236
COC1CN2C=CC=C12,1.2129,80.65,-0.2042,0.0414,0.2455,1195.3393,0.148945,29.838,-1792.806390689,-1803.760815302,-1813.836727315,-1670.7364374101
CC1C2CN3CC1(C)C23,1.7022,84.62,-0.2013,0.0808,0.2821,1035.9412,0.195374,32.972,-2069.511504311,-2083.9705666891,-2096.418462722,-1920.210797977
CC1OC2(CC2)CC=C1,1.0094,84.5,-0.2401,0.0238,0.2639,1172.3372,0.182681,33.619,-2038.2628111291,-2051.642558027,-2063.496830546,-1896.145827827
C1CC1C2(CC2)O,1.2994,64.36,-0.2445,0.0735,0.3179,767.1963,0.147883,27.676,-1593.01317267,-1603.641920112,-1613.126091138,-1481.391244241
CC1CC2OC2(C1)C#N,4.3995,76.42,-0.2854,0.0049,0.2903,1159.9591,0.14826,31.114,-1810.6847496081,-1821.600896172,-1831.676808185,-1688.1912277541
CC#CC(C#C)C(C)C,0.7342,93.78,-0.2462,0.0405,0.2867,1618.992,0.178096,40.389,-2058.4930737801,-2069.9614282641,-2081.816328292,-1920.0037200071
CCCCn1cnnn1,6.0552,77.22,-0.2791,-0.0117,0.2674,1728.7239,0.160148,31.396,-1762.009503987,-1773.2569753031,-1783.925883321,-1634.0252783831
CC12CC1C1CCC1O2,1.2475,81.14,-0.2246,0.0744,0.2991,1081.3968,0.183689,31.943,-2029.116239945,-2042.8712372251,-2054.726137253,-1886.5229773121
CC(C#C)C1=CC=NN1,2.6061,79.66,-0.2345,0.0244,0.2589,1217.2356,0.136695,31.718,-1734.5189622061,-1744.2591569041,-1753.742072912,-1619.6747750621
C1C2CC3(C12)C1CCC31,0.3022,86.37,-0.2328,0.0957,0.3285,1140.9628,0.184198,30.862,-2050.265175772,-2064.2366636571,-2076.091563685,-1907.7980424481
NC1=CC(=O)C(O)C1O,4.0471,70.22,-0.236,-0.028,0.2079,1085.5622,0.125109,31.848,-1598.5114065281,-1607.515533169,-1616.405453172,-1489.235106741
Cc1cn2c([nH]1)nnn2,7.6512,69.93,-0.2366,-0.0105,0.2262,1054.1725,0.103305,26.321,-1402.369035871,-1410.419976341,-1418.123904334,-1304.931948387
C1CC11OCCC11CO1,1.3223,74.84,-0.2348,0.0745,0.3093,1032.7288,0.159389,30.949,-1840.5328427021,-1852.50069435,-1863.169602368,-1711.595430927
CC1=CC2CC2C1O,1.4232,73.0,-0.2252,0.0166,0.2419,892.0622,0.15436,29.619,-1762.692233779,-1773.9277824241,-1784.004321946,-1642.276394224
N=C1OCCN1CC=O,3.8603,70.91,-0.2272,-0.0306,0.1966,1260.3805,0.136137,30.372,-1653.073314078,-1662.743227768,-1672.226143776,-1538.10613517
c1c(ncc(n1)O)C#N,4.9262,72.84,-0.2692,-0.077,0.1922,1172.511,0.079957,25.357,-1370.783370356,-1377.1676469221,-1383.684955396,-1287.168423615
OCC1=NC(=N)NN=C1,4.4865,74.08,-0.2247,-0.0673,0.1575,1191.645,0.113462,29.519,-1457.703407,-1465.914362265,-1474.211286263,-1354.959475903
COCc1nc([nH]n1)N,4.2351,71.4,-0.2273,0.0231,0.2503,1335.8009,0.1375,31.958,-1599.738186623,-1609.2286327391,-1618.7115487471,-1484.2244473761
CC1CC2(C)OC3C1C23,1.6159,80.69,-0.2197,0.0872,0.3069,1038.1954,0.183037,32.694,-2026.75366856,-2040.3963417291,-2052.250614248,-1884.1309130041
C1CC(C1)(C=O)NC=O,4.2306,73.0,-0.2457,-0.0273,0.2184,1123.2617,0.146371,32.554,-1763.164120547,-1773.488526124,-1783.563810628,-1641.5660540361
C1OC1C1CCCO1,1.3969,67.04,-0.2429,0.0858,0.3288,920.8077,0.155298,27.211,-1700.6491639311,-1712.0478649161,-1722.124404438,-1580.484955485
OCC1C2OCC(O)C12,3.0768,70.49,-0.245,0.0621,0.3071,1111.9502,0.159704,32.589,-1790.8661328611,-1802.297464314,-1812.966372332,-1662.410020489
CC(O)C1OC1CC#C,1.7505,78.34,-0.2592,0.0508,0.31,1598.6203,0.155296,36.872,-1824.8024470901,-1835.215958945,-1845.884866963,-1698.5808942671
CC1C2N1C(=O)CC2=O,2.0877,70.52,-0.2512,-0.0444,0.2068,1121.3487,0.123131,29.907,-1643.530784715,-1652.6867685341,-1661.576688537,-1534.590202243
CCC1CC(=O)C1C#C,2.8457,82.57,-0.2396,-0.0247,0.2149,1308.4954,0.156433,35.173,-1900.0621114961,-1910.9600602991,-1921.628968317,-1772.6514291181
CC12CC(=O)C3C1CC23,3.2471,79.59,-0.2303,-0.009,0.2213,1037.4928,0.160437,29.931,-1906.356026766,-1918.653948148,-1929.322856166,-1776.8187163871
c1c([nH]nn1)NCCO,6.9807,72.14,-0.2094,0.0201,0.2295,1558.5524,0.137536,31.193,-1579.128908536,-1588.7900371001,-1598.272953108,-1463.5649685691
c1c(c2c([nH]1)CCC2)N,1.6818,83.51,-0.1688,0.0575,0.2263,1154.8475,0.162983,31.892,-1890.390942788,-1902.153598993,-1912.822507011,-1761.090830811
CCC1OC2CC1C2C,1.5604,85.7,-0.2316,0.0974,0.329,1312.3155,0.206729,34.719,-2155.542360702,-2170.452602051,-2183.493494089,-2000.424018429
COc1ccnn1C=O,6.1299,71.43,-0.2384,-0.0374,0.201,1170.6672,0.113098,28.687,-1527.3600435451,-1535.6237095661,-1543.920633564,-1424.7579294821
CC(=O)N1N=NOC1=N,2.0898,63.44,-0.2701,-0.0716,0.1985,1045.8759,0.087415,28.021,-1274.896857611,-1281.471269404,-1288.582201392,-1185.061414153
CCC(=O)C#CCC#C,3.2854,85.76,-0.2573,-0.0485,0.2088,2073.2701,0.131659,35.723,-1759.923664071,-1768.437078674,-1777.919994682,-1648.074577384
O=CNC1CCNC1=O,3.3074,70.0,-0.2526,0.0164,0.269,1235.206,0.13807,30.321,-1685.7991634461,-1695.674900088,-1705.157816096,-1570.169335034
CC(C)OCC#C,1.3646,67.44,-0.252,0.0361,0.2881,1071.282,0.144776,30.851,-1587.614712743,-1597.216855461,-1606.701026487,-1477.665723308
CC1C2CCCC12C=O,3.2442,83.73,-0.2419,-0.0111,0.2308,1170.8172,0.183233,33.459,-2052.7532489571,-2065.8418316791,-2077.696731707,-1911.2010237551
O=CCOC1C2COC12,3.2906,69.11,-0.244,-0.0305,0.2135,1439.4741,0.133322,30.239,-1644.3358787621,-1654.01332256,-1663.496238568,-1529.995581345
CCC12CC1(C)CO2,1.6975,75.64,-0.224,0.0833,0.3073,1023.4828,0.175783,32.256,-1870.219038474,-1882.5953984811,-1893.857930013,-1737.3515378321
NC(=O)C12OC3C1OC23,3.5551,61.83,-0.2432,0.0028,0.246,970.3807,0.099137,28.205,-1390.0115011341,-1397.73237187,-1405.436299863,-1294.003251643
CC1(O)CC11CC(=O)N1,4.9083,74.08,-0.2362,0.0327,0.2689,1220.7208,0.145518,34.34,-1752.5391381591,-1762.9055868391,-1772.981498852,-1630.3330154271
O=CCC1CC(O1)C#N,3.7722,70.74,-0.261,-0.0382,0.2228,1566.3118,0.122653,30.446,-1622.7357639641,-1631.3671502591,-1640.257070262,-1515.264180061
C1C2CCC3NC13C=C2,1.4717,81.94,-0.2048,0.0142,0.2191,930.2428,0.175226,29.216,-1953.845907886,-1967.4528130421,-1978.714717065,-1816.9196790321
COC(C#N)C(N)C#C,2.9467,75.04,-0.2576,0.0065,0.2641,1269.8073,0.133298,35.897,-1658.003024782,-1666.683984288,-1676.166900296,-1543.776306494
CC1CC2OC2C2OC12,3.1933,73.74,-0.2637,0.0636,0.3273,1054.2802,0.160278,30.217,-1845.4518857531,-1857.566574507,-1868.2354825251,-1715.946578333
O=C1NCCC2CC2N1,3.5594,75.83,-0.2286,0.055,0.2836,1114.5359,0.163493,30.666,-1834.1253483031,-1846.142773162,-1856.81168118,-1704.524032006
N#CC12COC3C1NC23,4.0894,69.24,-0.2604,0.0141,0.2745,937.9566,0.115042,25.897,-1525.630628741,-1534.856893568,-1543.153817566,-1421.91029364
CCNC(C)C#N,4.4484,65.64,-0.2412,0.0307,0.2719,1045.0942,0.147668,29.68,-1570.397120801,-1580.162415859,-1589.645959376,-1459.800542078
c1c(onn1)C(=O)C=O,0.9108,60.77,-0.2786,-0.1367,0.1419,1178.0193,0.063697,25.439,-1197.6072015901,-1202.637941243,-1208.562881221,-1121.6798676081
C[NH+]1CC(C)(C1)C([O-])=O,11.2386,75.9,-0.1808,-0.001,0.1798,1154.2874,0.171269,34.336,-1858.174630728,-1870.1644451911,-1881.426349214,-1723.3649897311
OC1CC2(C1)CC(O)C2,2.3284,78.93,-0.2531,0.0745,0.3276,1484.0357,0.181793,35.166,-1969.4018559961,-1982.408235039,-1994.263135067,-1827.6739282741
CCC1(CC=O)OC1C,2.8758,79.79,-0.2454,-0.0226,0.2228,1424.5063,0.178597,37.353,-1987.2350342671,-1999.2725394141,-2011.126811933,-1847.2327562951
C1C2C3OC1OC=NC23,2.3437,67.05,-0.2308,0.0141,0.2449,815.3817,0.128202,24.957,-1626.2516968911,-1636.688426579,-1645.578346582,-1515.44678518
C1OC23C4C5C4C12OC35,1.9711,66.03,-0.2359,0.0333,0.2692,757.927,0.11382,24.085,-1513.4996247531,-1523.3402208911,-1531.637144889,-1409.266614799
CCC#CCC#CCO,1.5014,90.42,-0.2397,0.0275,0.2672,2706.5801,0.156036,37.602,-1872.960625295,-1882.7284303891,-1893.396710898,-1749.2007902791
CC12CC3CC1(C#N)C23,4.4478,81.51,-0.2636,0.0224,0.286,1043.7222,0.148586,30.463,-1838.0303368101,-1849.1730141231,-1859.248926136,-1715.4451986421
OCCC12CC(N1)C2=O,2.3901,72.94,-0.2486,-0.0015,0.2471,1294.0411,0.14684,32.081,-1708.9216150781,-1719.415448085,-1729.491360098,-1587.250130014
CC1OC11CCCC1,1.7593,74.76,-0.2502,0.0811,0.3313,1032.4001,0.177608,30.484,-1893.586218616,-1906.356654275,-1917.619185807,-1760.519797621
CCC1(CC)CC1C#N,4.3706,87.21,-0.2791,0.0329,0.312,1360.1706,0.19313,37.636,-2114.721645234,-2127.8579186401,-2140.305814673,-1967.5343892121
CC1C2CC1C(O)CO2,1.5404,77.25,-0.2352,0.0699,0.3051,1089.2164,0.183776,33.221,-1976.4117590351,-1989.8304114911,-2001.6853115191,-1833.8843848471
CC(C)NC(=O)C#C,3.6435,73.75,-0.2557,-0.0227,0.233,1221.3426,0.139554,33.336,-1652.902004121,-1662.085598336,-1671.569141853,-1541.569357341
CC(C)C1C(C)C1C,0.1405,85.27,-0.2569,0.0766,0.3335,1169.9625,0.221631,38.011,-2192.154373307,-2207.0319841881,-2220.665872231,-2033.9104087051
CNC(C=O)C(N)=O,2.9357,62.61,-0.2358,-0.0358,0.1999,1014.0936,0.129347,31.111,-1509.6806049791,-1518.326423981,-1527.216971493,-1403.351087456
NC12C(O)C1NC2=O,3.634,58.14,-0.2241,0.0062,0.2303,793.2584,0.107507,27.899,-1346.682004684,-1354.485079099,-1362.189634601,-1252.061177592
O=COC(C#C)C1CN1,3.2705,72.31,-0.2567,-0.0118,0.2449,1279.2411,0.122056,32.104,-1591.2737177221,-1599.725008934,-1608.614928937,-1483.558660327
CC1(C#N)C2NC1C2O,4.3461,73.63,-0.2587,0.0278,0.2866,1018.5158,0.135482,31.801,-1647.802865987,-1657.667307467,-1667.149595966,-1531.736291311
C(CC=O)CC(F)(F)F,1.7957,59.2,-0.2592,-0.0302,0.2291,1827.4505,0.118565,32.145,-1541.515391567,-1549.7953728221,-1558.685292825,-1434.668806628
CC(=N)Nc1cnon1,5.5946,70.37,-0.2434,-0.0362,0.2072,1314.1975,0.113097,29.23,-1448.482162245,-1456.691862492,-1464.98878649,-1345.861850421
CC1CC2(CO2)C1(C)C,1.7889,85.35,-0.2525,0.0778,0.3303,1200.9761,0.20349,38.075,-2152.587420821,-2166.8419152651,-2179.882807303,-1997.883234488
C1COCOC(=N1)C=O,3.4656,69.12,-0.2576,-0.0674,0.1902,1185.4635,0.124728,28.717,-1577.1089570651,-1586.330829329,-1595.220749332,-1467.9110959031
CC(=O)C1=CNC(=N)O1,5.072,74.89,-0.2139,-0.0524,0.1615,1252.3474,0.112006,30.425,-1543.317597415,-1551.303276949,-1559.599573438,-1441.360562604
CC12OC(C=C1)C1OC21,0.3012,69.87,-0.2372,0.0056,0.2428,869.5768,0.136247,28.462,-1710.8756781041,-1721.7209161511,-1731.203832159,-1593.9525536431
CC1(CCNC(=O)N1)C,4.265,79.1,-0.2336,0.0602,0.2937,1176.9928,0.184097,35.563,-1981.7926487101,-1994.6948612591,-2006.549761287,-1839.6813129891
C1C2C3C4C1OCC2N34,2.1864,72.0,-0.2286,0.0861,0.3147,802.5839,0.152481,25.113,-1778.792232192,-1791.2012226671,-1801.27713468,-1654.547332719
O=C1CC2NC2C1=O,5.5207,58.27,-0.2336,-0.0847,0.1489,781.6076,0.096079,24.169,-1351.914802235,-1359.426084965,-1366.537644462,-1263.9813385561
CC1CC2OC(=O)OC12,5.1492,67.48,-0.2912,0.0415,0.3327,1053.1815,0.137082,28.473,-1715.9239880091,-1726.316792067,-1735.799708075,-1599.957187264
C(C#CC=O)C(=O)CO,5.4603,74.51,-0.2635,-0.0622,0.2013,2058.441,0.107749,33.408,-1545.4053198581,-1552.237010341,-1560.533934339,-1446.393184784
C1CC2=CC3OC3C2O1,2.438,72.66,-0.2433,-0.0118,0.2316,962.1918,0.138172,26.801,-1721.3531958771,-1732.2210242481,-1741.703940256,-1604.8580325541
CC12CC1N=C(O2)C#N,5.2409,72.99,-0.2683,-0.0588,0.2095,1132.8938,0.112689,28.854,-1569.959747028,-1578.4894768651,-1586.786400863,-1466.974852475
O=CNC1C2OC1C2=O,2.8639,65.08,-0.2585,-0.0323,0.2262,1249.5903,0.099889,27.83,-1419.788058202,-1427.4097825161,-1435.113710509,-1323.971826465
N=C1OC2(CC2)CC=C1,3.945,80.57,-0.2443,-0.0342,0.2101,1078.9313,0.148956,30.255,-1805.04218868,-1816.270834726,-1826.346746739,-1682.283858028
OC1CCN(C1)C=O,3.8841,66.04,-0.2394,0.0258,0.2653,1082.2105,0.143298,28.55,-1620.171134681,-1630.305405031,-1639.788948548,-1506.802221196
CCCC1(CCCC1)C,0.0661,95.3,-0.2919,0.0726,0.3645,1616.505,0.252803,40.005,-2485.498515573,-2502.8792598551,-2518.292135913,-2305.3701745961
CN1CCC1(C#C)C#C,0.8356,84.74,-0.2236,0.0147,0.2382,1114.6819,0.14444,35.641,-1788.177884305,-1798.224930904,-1808.300842917,-1666.759285368
C1=CC2C3C4C3N2C14,1.7855,66.56,-0.2153,0.0051,0.2205,626.1968,0.122222,21.532,-1529.524322086,-1539.7784466551,-1548.075998162,-1427.316283675
CC1(C)CC(C)(O)C1=O,1.5097,79.12,-0.2252,-0.0248,0.2004,1181.3135,0.178663,38.742,-1999.0133781971,-2011.1079866631,-2022.9622591821,-1858.1175274091
OC(C#N)C(C=O)C#N,2.9894,64.21,-0.2969,-0.0743,0.2226,1210.8798,0.086412,31.207,-1395.0133753731,-1400.703626985,-1407.814558973,-1307.169645481
OC1C2CCCC1C2=O,2.6512,73.86,-0.2336,-0.0186,0.2149,998.8908,0.161324,30.95,-1869.6442402301,-1881.6428398191,-1892.311747837,-1740.1803484041
COC12CN3CCC1C23,2.036,77.98,-0.2147,0.0876,0.3023,1098.4204,0.172434,30.744,-1892.104042358,-1904.969859385,-1916.231763408,-1756.1416673281
c1ccnc(c1)N,1.8847,63.35,-0.2112,-0.0104,0.2008,649.0553,0.105483,21.975,-1357.437508944,-1365.491586959,-1372.603773965,-1271.014459428
OCC1COC(=N)CO1,1.6653,70.33,-0.2627,0.0115,0.2742,1323.4878,0.148489,31.563,-1698.0952023011,-1708.740264977,-1718.8161769901,-1575.7861680931
CCC(=O)NCCCO,2.9131,81.23,-0.2419,0.0367,0.2787,2227.9706,0.192298,39.038,-2022.2870594981,-2034.654634379,-2047.101902903,-1877.0896345151
c1c(nn[nH]1)O,2.8417,40.29,-0.2326,-0.0042,0.2284,432.8267,0.063735,16.777,-873.687683299,-878.798116595,-883.53894709,-815.091520388
OC12CC1C(CC=O)C2,2.0733,76.39,-0.2465,-0.0207,0.2259,1428.8556,0.157392,33.346,-1844.9203856301,-1856.15907182,-1866.827352329,-1717.1099800191
CC12CC(C1)C(C=O)=C2,3.7489,84.93,-0.2448,-0.0576,0.1872,1223.307,0.159452,31.305,-1908.0609687191,-1919.9233988551,-1930.592306873,-1779.1543048851
CC(C)C1COC1,1.9323,66.86,-0.2416,0.071,0.3126,896.9405,0.171008,28.895,-1729.163172891,-1741.0042677211,-1751.674430757,-1605.1485692211
OCCOC(=O)C1CN1,0.521,70.22,-0.264,-0.0071,0.2569,1513.0612,0.147215,32.828,-1698.4296645981,-1708.5382070791,-1718.6141190921,-1577.660537476
CC(C)(C(=O)N)NC=O,3.7512,72.8,-0.2506,0.01,0.2606,1231.0991,0.157605,37.3,-1803.899494791,-1814.410270541,-1825.07855105,-1675.696896055
COC1C=C(C)CC1O,1.695,82.04,-0.2392,0.0192,0.2585,1347.8447,0.181486,35.73,-1991.434952004,-2004.059805575,-2015.914705603,-1850.2240916981
COC(CO)C(C)C#C,1.7501,80.67,-0.2501,0.0466,0.2967,1378.6789,0.178984,39.469,-1956.3866918271,-1968.124875181,-1979.9791477,-1816.3066027391
C1C(C(=O)O1)(C=O)C=O,3.4518,60.8,-0.2791,-0.0697,0.2094,1006.5635,0.086456,28.237,-1402.1362300321,-1408.453990644,-1415.564922632,-1313.479875985
CC#CC(CO)C(C)C,1.5112,90.71,-0.2425,0.059,0.3015,1621.3111,0.202216,41.63,-2152.3401822751,-2165.234864716,-2178.275756754,-2000.8720598551
C#CCOC(=O)C(=O)N,2.0094,66.11,-0.2542,-0.0498,0.2045,1495.0469,0.098122,32.686,-1460.2266206891,-1466.730751474,-1474.434679467,-1366.015556974
OC1C2C3OC3C(=O)C12,3.6453,64.56,-0.2466,-0.0473,0.1993,912.1887,0.113305,27.192,-1544.1854423621,-1553.259222502,-1561.5561465,-1440.711718298
OC1C2CC=CC12C#C,1.5737,80.78,-0.2244,-0.0001,0.2242,1063.2862,0.135304,31.973,-1761.592210502,-1771.651807281,-1781.134723289,-1645.8695107581
CCc1c[nH]c(c1O)N,0.6,79.25,-0.1795,0.0555,0.235,1289.7508,0.159219,36.282,-1833.980393724,-1844.5576854281,-1855.2265934461,-1706.256584355
COCC1(CO1)C(C)C,1.4572,82.21,-0.2572,0.0683,0.3255,1382.2471,0.202624,39.006,-2095.199212735,-2108.8067454001,-2121.8476374381,-1942.029913416
CC(O)C1=CC(C)=NO1,2.2787,75.42,-0.256,-0.0086,0.2474,1375.9621,0.146314,33.454,-1754.5095164191,-1764.6971250341,-1774.772409538,-1633.053894451
CNC(C#N)C(C)C,3.0217,75.99,-0.2468,0.0315,0.2783,1158.4078,0.175927,35.096,-1848.80466634,-1860.397895115,-1871.660426647,-1716.590402567
C1CC(=O)CCC(=O)C1,3.1003,75.2,-0.2463,-0.0312,0.2151,1181.6594,0.159958,31.663,-1895.18385653,-1906.743827328,-1917.412735346,-1767.4098464411
CCCC12CC1C1CN21,1.2807,86.28,-0.216,0.0741,0.29,1416.9691,0.193837,34.462,-2052.6748103321,-2066.6563383611,-2079.104234394,-1904.5920989671
CC1C2C3C1=CCC23O,0.6286,82.83,-0.2102,-0.0301,0.1801,1071.8475,0.158443,32.082,-1848.5160122001,-1860.4870013931,-1871.155281902,-1719.0897709141
C1C2C3C4C5CC13N2C45,1.4529,77.63,-0.2229,0.0977,0.3206,796.9713,0.151939,24.82,-1802.9048930261,-1815.5228439981,-1825.598756011,-1678.6374032291
CC1(O)C2CC(O)C12,2.2395,67.88,-0.2391,0.0682,0.3073,901.9333,0.152481,31.677,-1687.4244117561,-1698.326753122,-1708.402665135,-1566.94644881
CC(C)CCOC=O,4.2827,73.43,-0.2761,0.0105,0.2867,1620.8108,0.174726,33.935,-1857.4423277251,-1869.0449691351,-1880.307500667,-1726.2458835501
Cc1cnc(o1)C(=N)N,1.6262,77.09,-0.23,-0.0297,0.2003,1266.2549,0.12536,31.031,-1610.3776017181,-1619.3152124051,-1628.205132408,-1501.111969584
OCC1NC11COC1,1.46,64.63,-0.2479,0.0543,0.3022,1099.5675,0.142241,28.659,-1560.516364087,-1570.664439635,-1580.147983152,-1447.121095224
COC=NC1CNC1=O,1.0189,73.88,-0.2301,0.0142,0.2443,1470.4771,0.134913,32.121,-1643.186282274,-1652.347913674,-1661.830829682,-1529.0147847781
CC1(CC2CCC2)CO1,1.645,86.06,-0.2581,0.0829,0.3411,1514.2455,0.205067,35.874,-2148.4138584621,-2162.8898635831,-2175.930755621,-1994.3892643761
Cc1cccc(c1O)C,1.411,86.98,-0.21,0.0106,0.2206,1183.2877,0.159537,33.818,-1966.3132566981,-1977.6460692381,-1988.314977256,-1837.8263963851
OC1C2OCC12C=O,2.2268,59.46,-0.2507,-0.0327,0.218,865.0931,0.105969,26.314,-1381.3066962861,-1389.240292573,-1396.944848075,-1287.191013939
CCC12CC1C1CC1C2,0.3101,88.19,-0.2361,0.0824,0.3185,1254.3395,0.207441,34.154,-2208.5298481711,-2223.6967407011,-2236.737632739,-2053.299181787
CC12CCC1C2C#C,1.0253,78.49,-0.2383,0.052,0.2902,929.3135,0.152883,30.801,-1780.342806931,-1791.366885043,-1801.443424565,-1660.3819114011
O=C1CCC(C1)C1CO1,3.2997,75.29,-0.2381,-0.0141,0.224,1309.5186,0.159429,31.08,-1869.6160023251,-1881.3290853191,-1891.997993337,-1741.119101868
c1c(c(coc1=O)F)N,5.4396,65.97,-0.2223,-0.0415,0.1809,1094.1306,0.088919,28.758,-1403.8970202861,-1410.716788098,-1417.827720086,-1314.057811774
CCOC1(CC1O)C#C,2.2712,79.38,-0.2402,0.0283,0.2685,1326.284,0.155286,37.071,-1822.3375917381,-1832.9017057531,-1843.570613771,-1694.867296005
CN1C2CC3OC2C13C,1.2142,77.86,-0.2117,0.0784,0.2901,976.7303,0.171699,31.232,-1888.951437142,-1901.944638496,-1913.206542519,-1752.430579102
O=CC1(CC2CC12)C=O,3.6566,72.68,-0.2463,-0.0368,0.2095,1066.8457,0.134129,30.664,-1725.7281886251,-1735.5643922001,-1745.047308208,-1610.697003799
CC1C(CN1C=O)C=O,3.9098,75.2,-0.2481,-0.0397,0.2084,1296.8874,0.145891,32.399,-1763.528703276,-1773.6585810631,-1783.7344930761,-1642.6121115391
CC#CC([NH3+])C([O-])=O,5.1819,66.16,-0.2483,0.0145,0.2628,1230.7044,0.11769,30.66,-1478.2926047991,-1485.9500971261,-1494.247648633,-1379.935589121
CNC(=[NH2+])C(=N[O-])C#N,9.3767,78.89,-0.1954,-0.0539,0.1415,1304.5133,0.111276,33.648,-1449.292276364,-1456.539377805,-1464.8363018031,-1347.391089854
Cn1c(ncn1)C#C,3.1613,69.09,-0.2495,-0.0338,0.2157,857.9861,0.096499,25.498,-1349.247261476,-1356.293560037,-1363.404492025,-1261.787567092
NC(=O)C12NC1C1CC21,3.3515,73.13,-0.2135,0.0104,0.2238,1075.7581,0.136697,30.867,-1657.758296272,-1667.957827558,-1677.440743566,-1541.506606441
CCCNC(=O)CC,3.3604,77.04,-0.2401,0.0376,0.2777,1592.9774,0.187334,35.457,-1932.448478495,-1944.6309382211,-1956.486465758,-1795.442555998
Cc1c(nc(o1)C)C=O,5.0294,76.35,-0.2472,-0.0454,0.2018,1257.4231,0.122826,30.944,-1665.061873523,-1673.72965534,-1682.619575343,-1556.589412765
Cc1cc(oc(=O)n1)C,6.0559,76.46,-0.2513,-0.0632,0.1882,1184.2295,0.123021,30.818,-1674.4801561041,-1683.3217579141,-1692.211677917,-1565.8351303711
OCC1CN1CC1CO1,2.69,75.92,-0.2262,0.0616,0.2878,1456.232,0.16949,34.253,-1829.4849192481,-1841.265773214,-1852.527677237,-1695.231251225
CC1=C(F)ON=NC1=O,3.4366,57.56,-0.2629,-0.0632,0.1997,1466.5781,0.070219,32.676,-1310.4646952401,-1314.0402415221,-1320.5581775051,-1233.7824679311
c1cn(nc1N)CC=O,3.1747,73.88,-0.2059,-0.0326,0.1733,1391.0951,0.124572,30.778,-1592.174193137,-1600.964339209,-1609.854259212,-1484.287825785
O=CC1CCNC1C#N,4.5376,72.75,-0.255,-0.0384,0.2166,1150.8417,0.137021,30.519,-1699.389125859,-1709.086022436,-1718.568310935,-1584.5938844171
OC12CC3C1C(C=O)C23,4.0881,73.74,-0.237,-0.0184,0.2186,1104.9137,0.135039,29.746,-1692.6051260601,-1702.909451349,-1712.392367357,-1576.6866435081
NC1(CNC1C#N)C#C,4.9053,75.82,-0.251,0.0017,0.2527,1128.1093,0.123845,33.157,-1589.730045582,-1598.329428918,-1607.219348921,-1480.925005054
Cc1cc[nH]c1OC=O,3.2283,73.32,-0.2134,-0.0054,0.208,1244.1164,0.123768,30.986,-1661.146844872,-1669.902477949,-1678.791770443,-1552.848204107
C#CCC(CC#C)C#C,0.6444,85.43,-0.2579,0.032,0.2898,1482.6699,0.131173,36.991,-1773.801653115,-1782.5164981071,-1791.999414115,-1660.467252625
CCOc1c([nH]cn1)C,2.4924,80.51,-0.185,0.0348,0.2198,1414.6594,0.159311,33.701,-1842.3268909331,-1853.25998024,-1863.928888258,-1714.551625826
CCC12CC1OCCO2,0.4695,78.46,-0.226,0.0807,0.3067,1197.0036,0.182454,33.65,-1974.1514716171,-1987.3473583781,-1999.202258406,-1832.1449298991
CN=c1c(=O)[nH]cno1,3.4118,70.12,-0.2526,-0.0571,0.1955,1093.329,0.100435,28.736,-1398.085031928,-1405.3791965441,-1413.083124537,-1302.453915346
CCOc1cc(c[nH]1)O,2.3878,75.95,-0.1686,0.0687,0.2373,1554.6854,0.14661,34.603,-1764.6488068411,-1774.6149047791,-1784.690816792,-1643.4121855141
CC12NC(C=C1)C2(C)O,2.5984,78.95,-0.2188,0.011,0.2297,986.3369,0.170023,34.907,-1896.881268375,-1909.223115387,-1920.48501941,-1760.861162517
C1OC11COC=NC1,2.9163,61.4,-0.2509,0.022,0.2729,809.1867,0.120329,24.884,-1464.987531472,-1474.166105615,-1482.463657122,-1363.732051723
C#CCn1cnnc1,5.7189,63.67,-0.2529,0.0038,0.2568,955.7094,0.096243,24.877,-1333.315435475,-1340.4433102061,-1347.554869703,-1246.685935498
CC1C2CCC1OCC2,1.3623,83.33,-0.2357,0.0738,0.3095,1054.5828,0.209847,32.454,-2180.4394077861,-2196.0041410221,-2209.04503306,-2024.2643403571
OC1(CC1)C12CN1CC2,2.1372,78.04,-0.2332,0.063,0.2962,1107.0478,0.170717,33.265,-1885.2240336821,-1897.6838523861,-1908.945756409,-1749.72099524
ON=C1C2NC1C2C#C,1.7233,75.89,-0.2474,0.0171,0.2645,1102.4055,0.111176,30.614,-1455.812094874,-1464.106508836,-1472.402805325,-1353.18550796
CC1COCCC1O,1.9723,70.52,-0.2376,0.0639,0.3016,942.8043,0.178303,31.343,-1843.854247839,-1856.556912526,-1867.819444058,-1710.09380189
CCCn1nc(nn1)N,2.6258,75.91,-0.2287,-0.0101,0.2186,1526.5626,0.149183,32.131,-1655.368114491,-1665.74774086,-1675.823025364,-1533.218467569
CCC(C)N=COC=O,4.27,80.06,-0.2609,-0.0252,0.2358,1734.108,0.167751,36.586,-1892.3092378011,-1903.441247461,-1914.703151484,-1758.814855668
CC12CC3C1N3C(=N)O2,4.4284,72.94,-0.2578,0.0263,0.2841,944.1196,0.137102,28.543,-1675.639165227,-1686.3225059521,-1695.80542196,-1558.690312897
CC12CCC1CC2=O,2.7855,71.67,-0.2333,-0.0161,0.2172,864.2647,0.153142,29.276,-1764.091578849,-1775.2286085811,-1785.305148103,-1644.140723463
CC(CCC=O)OC=N,3.6443,79.92,-0.2522,-0.0222,0.23,1829.1695,0.167674,36.206,-1883.2580479851,-1894.3787624831,-1905.6406665061,-1750.270065615
CC1CC2OC2CC1C,1.8187,84.13,-0.2557,0.0759,0.3317,1160.8083,0.207198,34.944,-2169.016861459,-2183.9616158031,-2197.002507841,-2013.5728420151
C#CC#CC#N,4.5941,63.48,-0.284,-0.085,0.199,777.4112,0.036829,19.266,-874.686677627,-877.304645175,-880.85948366,-826.650863677
CC1(CN1C1CC1)C#N,4.7557,82.11,-0.2527,0.0254,0.2781,1301.2953,0.158122,33.919,-1845.778190433,-1856.9396930161,-1867.607973525,-1717.6000645481
OC1C2OC1C1CC2O1,1.6142,65.85,-0.2341,0.0451,0.2792,905.3188,0.138447,26.815,-1638.6995929241,-1649.919453844,-1659.402369852,-1521.249988412
CC1=C2COC2(C)CC1,1.7718,85.93,-0.224,0.0124,0.2365,1153.6385,0.182029,34.184,-2028.5715621331,-2041.7078355391,-2053.562108058,-1886.629653842
O=CCC1C2CCN12,2.9359,67.89,-0.2336,-0.025,0.2087,967.3887,0.142264,27.39,-1622.5318235391,-1632.9522379931,-1642.43578151,-1509.2827642731
CC1C2COC(=O)C12N,3.2381,71.42,-0.2447,0.0098,0.2545,1010.2533,0.148743,31.961,-1769.3802247011,-1780.096823403,-1790.1727354161,-1646.731080615
CC1(CC1)C(C)(C)C,0.1178,84.12,-0.262,0.0775,0.3395,1029.1931,0.221507,38.391,-2190.1463445071,-2205.3590451941,-2218.993560746,-2031.1568992131
N=COC(=O)C1CO1,1.6111,57.98,-0.2798,-0.0402,0.2396,1018.5108,0.094112,25.929,-1297.5618551821,-1304.300674333,-1311.41223383,-1210.770457883
Cc1cc(c[nH]1)O,1.9591,60.27,-0.1793,0.0498,0.229,767.312,0.113818,26.021,-1398.0699717121,-1406.029295868,-1413.734478879,-1306.255992377
C1CC23C1C1C2CCN31,1.538,83.91,-0.2265,0.0744,0.3009,977.7628,0.173474,28.63,-1897.973761544,-1911.5950994071,-1922.85700343,-1761.1215787521
CCCOCC(=O)NC,3.9514,82.51,-0.2428,0.0302,0.273,2280.8122,0.191396,38.724,-2014.7594615341,-2027.026007466,-2039.473903499,-1869.605334672
CN1CC2OCCN=C12,1.2539,78.33,-0.2219,0.0226,0.2445,1115.9348,0.161069,30.582,-1801.6586601521,-1813.411903722,-1824.08081174,-1672.440124345
CC(NC(=O)CO)C#N,3.3358,71.12,-0.2729,-0.005,0.2679,1565.265,0.134165,34.686,-1664.6496001101,-1673.432843583,-1682.915759591,-1550.894141081
CC1CC(=O)C2CC12O,4.0508,75.46,-0.2352,-0.0099,0.2253,1122.4203,0.158557,33.487,-1876.23935982,-1887.72277452,-1898.391055029,-1747.343991148
CN(CC#C)C=O,3.4414,60.97,-0.2516,0.0187,0.2703,873.245,0.111681,27.075,-1365.93021575,-1373.4270657731,-1381.132248784,-1275.024241938
CC1=NC(=N)C(N)=CO1,2.846,78.16,-0.2034,-0.0208,0.1826,1152.6256,0.125565,31.189,-1604.896310603,-1613.943107856,-1622.833027859,-1495.349554437
CC1C2CC(C=O)=CN12,3.1075,82.05,-0.2301,-0.0533,0.1768,1183.9883,0.147857,30.749,-1800.9282396761,-1811.8130107901,-1821.888922803,-1678.6286181031
CCC1N2CC1(CO)C2,2.9676,82.94,-0.2218,0.0619,0.2837,1218.5861,0.194476,35.2,-1999.091189313,-2012.8474416111,-2025.294710135,-1850.8007724691
C1C2C1C1OC21,1.8604,48.16,-0.2318,0.0634,0.2952,409.078,0.09688,17.954,-1157.489923711,-1165.348846427,-1171.868664937,-1079.552678402
COCC#CCC=O,2.7086,72.5,-0.2492,-0.03,0.2192,1892.8084,0.126643,31.136,-1562.490507401,-1570.6543994911,-1579.544947003,-1458.6660058061
OCC1CC2COC12,0.4565,67.17,-0.2419,0.0725,0.3143,970.7731,0.154413,28.301,-1682.8097105701,-1694.0345915621,-1704.111131084,-1562.7044879701
COCC(O)CC(C)C,1.7225,86.64,-0.2566,0.0708,0.3274,1860.9125,0.225662,42.237,-2234.725838885,-2249.4867330921,-2263.7129896311,-2068.9235283781
CC1OC1C1CO1,1.8796,57.34,-0.2633,0.0778,0.3411,724.8937,0.124043,24.969,-1407.623796237,-1416.605960063,-1424.904139079,-1309.193989515
COCC1CC1(C)C,1.038,80.31,-0.2479,0.0858,0.3337,1387.0003,0.197918,35.838,-2003.1241896561,-2016.44997078,-2028.898494322,-1858.06669918
Cc1cncn1CC#C,3.7875,79.7,-0.2149,0.0195,0.2344,1180.229,0.136056,31.743,-1741.383910666,-1751.046294248,-1760.529210256,-1626.383473781
OC12CC(C1)(C#C)C2=O,1.5519,74.23,-0.2398,-0.0026,0.2372,1101.6916,0.110176,31.546,-1569.0881370271,-1577.088249268,-1585.385173266,-1467.222091021
Cc1c(nco1)C(=N)N,1.302,74.35,-0.2235,-0.012,0.2115,1136.7913,0.125569,31.012,-1612.5707456731,-1621.5315741931,-1630.421494196,-1503.276248125
CN1CC1CC(=O)C#C,3.6586,79.97,-0.226,-0.0604,0.1656,1425.2327,0.144241,34.647,-1763.826770051,-1773.7068992561,-1783.782811269,-1643.582867962
OC1(CC1NC=O)C#N,5.1662,69.91,-0.261,-0.0033,0.2577,1332.084,0.111236,31.923,-1520.5183129181,-1528.236673618,-1536.532970107,-1418.8216943421
CCC1C(CC1=O)C#C,1.978,83.11,-0.2419,-0.0241,0.2178,1379.2501,0.156474,35.232,-1901.9735039101,-1912.8425872991,-1923.510867808,-1774.5816468021
OCC(O)C(=O)C1CN1,2.3248,70.32,-0.2612,-0.0387,0.2225,1307.768,0.146712,33.857,-1686.2836003941,-1696.39528042,-1706.471192433,-1564.709379225
COC1CN2C3CC1C23,1.0146,77.76,-0.2271,0.084,0.3112,1113.0361,0.172753,30.159,-1894.096383433,-1907.065111936,-1918.327015959,-1758.072512521
C1COC(=O)C=C1C=O,2.0934,71.53,-0.2705,-0.1012,0.1694,1225.5653,0.113018,28.129,-1596.6012691321,-1605.080798249,-1613.377722247,-1494.117126761
CC(CO)CC=O,3.2548,61.44,-0.2499,-0.0204,0.2295,1052.4737,0.145476,29.951,-1566.4645218981,-1576.053486927,-1585.537657953,-1456.394423226
OCC1CC2=CN=CN12,3.0624,74.74,-0.2209,0.0351,0.256,1139.6838,0.13828,28.877,-1685.6949969521,-1695.9296687421,-1705.41258475,-1569.8787983671
CC1COC11CC(O)C1,1.5885,78.23,-0.2368,0.068,0.3047,1165.5659,0.181731,34.527,-1970.200047444,-1983.235291901,-1995.090191929,-1828.494710046
CC(O)C(O)(C=O)C#N,4.4285,65.36,-0.2726,-0.0504,0.2222,1084.6018,0.119425,35.912,-1577.3172900531,-1585.0676537121,-1593.9575737151,-1469.513753889
CC1CC2C(C#C)C12C,0.9684,89.35,-0.2381,0.0499,0.288,1155.4543,0.180828,36.483,-2057.298924153,-2070.0618297041,-2081.916102223,-1915.8954185841
[O-]C(=O)C1(CC1)C1C[NH2+]1,6.1441,72.21,-0.2534,0.0265,0.2799,1099.1756,0.148466,31.074,-1751.4340948101,-1762.3427112661,-1772.41799577,-1628.976340969
C1CC2(CCCO2)OC1,0.7419,77.32,-0.2504,0.0818,0.3322,1133.8545,0.185336,30.983,-2005.8105556851,-2019.387340409,-2031.242240437,-1864.0958056521
CC1NC1C#CCCO,2.3686,86.49,-0.2347,0.043,0.2777,2051.6873,0.169292,36.676,-1890.48381412,-1901.646571721,-1912.907848235,-1758.0869452281
c1nc(c(n1C=O)N)N,4.5196,71.96,-0.2017,-0.0383,0.1634,1163.8751,0.114278,30.966,-1495.710372112,-1503.745624857,-1512.042548855,-1392.588680597
CC12C3CN(C13)C2C#N,4.3969,75.82,-0.246,0.0062,0.2522,1003.8112,0.136754,29.404,-1701.4988111171,-1711.8464345271,-1721.329350535,-1585.282889299
C(CC=O)CC#CC=O,1.9282,82.7,-0.2617,-0.0644,0.1972,2575.4007,0.132098,33.717,-1729.4449244321,-1737.998499611,-1747.481415619,-1617.564462295
CC1(C)OC2(CC2)C1O,0.4784,78.91,-0.2293,0.0663,0.2956,1171.9076,0.179538,37.202,-1972.6391749271,-1985.210690233,-1997.064962752,-1831.184841129
C1CC12C=CC(=O)CN2,3.6123,81.75,-0.2159,-0.0494,0.1664,1171.6414,0.149361,30.441,-1807.643840994,-1818.814128703,-1828.890040716,-1684.983401746
CC1C2CC3C2C13C=O,3.0408,80.48,-0.2424,-0.0215,0.2208,1083.2099,0.159048,31.067,-1891.6045451941,-1903.4462675331,-1914.115175551,-1762.744317026
CC1(C)C(O)C=CC1O,1.4517,78.72,-0.2562,0.0004,0.2567,1126.9284,0.181316,37.216,-1992.4433589671,-2005.164221415,-2017.019121443,-1850.542238761
OC12CC1C1CC=CC21,1.124,79.18,-0.2304,0.0247,0.255,1019.9421,0.160778,30.415,-1896.9421367481,-1909.206172644,-1919.875080662,-1767.3602732301
CCc1cnc[nH]c1=O,1.6796,78.05,-0.237,-0.0428,0.1943,1153.7482,0.138468,29.837,-1740.450804783,-1750.547424593,-1760.030340601,-1624.5323222311
Cn1cc2c(n1)CCO2,0.6243,76.94,-0.1984,0.0202,0.2185,1163.382,0.13849,28.552,-1694.9419695761,-1705.193584109,-1714.675872608,-1578.963873669
COC(CC#N)CC#N,2.92,73.2,-0.2808,0.0025,0.2833,1419.6553,0.133993,33.901,-1700.8167088341,-1709.57296942,-1719.055885428,-1587.4835633621
CC1(CC(=O)C1)CC#N,3.2531,76.19,-0.2548,-0.0341,0.2207,1291.3415,0.145413,33.593,-1820.2040611381,-1830.4870511211,-1840.562963134,-1699.053408544
CCN(C=NC)C=O,2.187,75.13,-0.245,-0.018,0.227,1181.8192,0.15264,31.979,-1685.34484693,-1695.577636193,-1705.654175715,-1565.955612099
CCOC1COCCO1,1.1445,76.65,-0.2362,0.0946,0.3308,1527.946,0.182582,33.666,-1932.9837436721,-1945.89913391,-1957.7540339381,-1791.56329536
COC12CC(C1)CC2C,1.0228,85.09,-0.2445,0.088,0.3324,1160.1254,0.20682,34.839,-2157.418612612,-2172.3388941051,-2185.379786143,-2002.1697484671
C#CC12CN(C1)C21CC1,1.3064,83.53,-0.2441,0.0322,0.2763,1063.2716,0.147171,31.471,-1768.678669639,-1779.7673811781,-1789.843293191,-1646.158792407
CCC1(CO1)C#CC#C,1.6861,92.17,-0.2452,-0.0275,0.2178,1572.4529,0.132581,34.93,-1742.362197197,-1751.430329756,-1760.913245764,-1628.388992545
C(=O)Oc1c(nn[nH]1)N,0.6686,62.13,-0.2302,-0.027,0.2032,1173.03,0.089636,28.205,-1291.948787177,-1298.420915003,-1305.531846991,-1202.469141322
C1C2CC3C1C21COC31,1.8559,78.25,-0.243,0.0721,0.3151,900.1523,0.162751,26.665,-1856.9509881781,-1870.0414534271,-1880.709733936,-1726.5050447671
C1Cc2c(nn[nH]2)C=C1,4.8565,77.31,-0.2138,-0.0145,0.1993,1021.7743,0.12862,26.314,-1641.8572182121,-1651.9230900811,-1660.812382575,-1531.415006703
CC1C=C(C)C(C)C1O,1.1187,87.8,-0.2281,0.0303,0.2584,1250.9191,0.204716,38.533,-2178.177237841,-2192.2384595131,-2205.279351551,-2023.7660982111
CC12C3C=CN(C13)C2=O,3.8756,72.5,-0.2191,-0.0197,0.1994,914.4873,0.124573,28.287,-1662.7407177321,-1672.4269466561,-1681.316866659,-1552.9868835961
OCC1=NC(=N)ON=N1,1.4205,66.76,-0.2871,-0.1244,0.1627,1130.4202,0.087241,28.356,-1253.68768092,-1260.196204268,-1267.307136256,-1164.326634266
N#CC1NC11CCC=C1,4.9475,80.77,-0.2458,-0.0087,0.2371,1185.7135,0.13742,29.754,-1741.289784316,-1751.407111923,-1760.890027931,-1626.146902888
C1C(=CC(=O)N1C=O)N,8.8257,73.2,-0.2358,-0.0265,0.2093,1198.9951,0.113143,30.235,-1557.606604854,-1565.752299183,-1574.048595672,-1454.920404585
OC12CCC1C(C2)C#N,5.1585,76.5,-0.2679,0.0282,0.2961,1181.2388,0.14765,31.812,-1794.1812629081,-1804.9248444971,-1815.00075651,-1672.1853556911
CN1CC1(C)C1(C)CO1,1.421,82.11,-0.228,0.0836,0.3117,1222.8896,0.191213,37.855,-2021.85282327,-2035.0844780441,-2047.532374077,-1873.911928939
CC1OC2COC(=O)C12,3.2145,67.4,-0.265,0.0006,0.2656,989.2169,0.136819,28.729,-1705.0988302501,-1715.4100581381,-1724.892974146,-1589.077436222
O=C1CC2(O1)C1CCC21,4.3073,72.74,-0.2674,0.0108,0.2782,1176.9752,0.136303,28.685,-1731.3261964141,-1741.8231669661,-1751.3060829741,-1615.235776396
CNc1c(noc1N)N,3.9679,72.42,-0.2025,0.0338,0.2362,1165.2227,0.137009,33.971,-1580.535156205,-1589.908258138,-1599.391174146,-1464.547020154
CC1=CC2CC2C11CO1,1.7287,81.69,-0.2279,0.0094,0.2372,1059.8824,0.159442,31.406,-1903.1187078351,-1915.0401238171,-1925.709031835,-1773.9968084141
CCC1C2OCC12OC,1.2494,79.33,-0.223,0.0696,0.2926,1367.8984,0.180652,35.112,-1950.2025906321,-1962.826816694,-1974.6817167221,-1809.223908656
CC1C2C3C1C2(O)C3=O,2.498,73.15,-0.2372,0.0034,0.2406,1091.0129,0.134827,30.76,-1702.4381920901,-1712.5197516841,-1722.002040183,-1586.5799504021
CCC1CC(O)C1=NO,1.0673,78.86,-0.2492,-0.0044,0.2448,1349.6056,0.168996,36.375,-1843.1690080111,-1854.76600184,-1866.027278354,-1708.535697043
O=CC1C2CC3(CN3)C12,2.7959,77.1,-0.2386,-0.0236,0.215,1020.9473,0.147695,30.32,-1766.8193604721,-1777.8340259491,-1787.909310453,-1644.4852259041
C1C2OC3CC=CC1C23,1.5742,79.25,-0.2323,0.0243,0.2566,932.0788,0.162581,27.723,-1902.90849232,-1915.638139894,-1926.307047912,-1772.982126361
CCC1OC2C(C)C12O,2.1579,78.36,-0.2259,0.0628,0.2888,1204.1043,0.180478,36.402,-1959.6880166761,-1972.272082162,-1984.12698219,-1818.302081359
CC#CC#CC(N)C#N,3.3039,94.4,-0.2488,-0.0301,0.2188,2118.2069,0.110959,34.147,-1587.3605715981,-1594.2776033051,-1602.574527303,-1488.6251679931
CC12OCCC1C2C#C,1.4832,81.84,-0.2218,0.0454,0.2671,1075.0113,0.158533,33.381,-1889.6266368261,-1901.081186112,-1911.75009413,-1761.034355001
C1OC2C3CC=CC12N3,1.1021,77.67,-0.2239,0.0011,0.2251,919.4997,0.149432,28.312,-1712.152658919,-1723.9686533891,-1734.043937893,-1588.4474171861
OC1CC11COCC1O,2.2822,71.22,-0.2457,0.0741,0.3197,1115.7246,0.159225,33.051,-1795.1658245291,-1806.6348065221,-1817.3037145401,-1666.344501919
CC#CC(CC#N)C#C,4.5599,84.1,-0.2664,0.0141,0.2805,1643.9523,0.120938,34.995,-1697.7205794281,-1705.4401951461,-1714.330115149,-1592.2683194871
C1CN(CC1=O)CCO,3.7097,75.67,-0.2066,-0.0106,0.1961,1355.185,0.17056,33.903,-1877.6882781011,-1889.666797402,-1900.928701425,-1743.158506118
CC1=CCCC1CC#C,0.4884,90.58,-0.2258,0.0299,0.2556,1327.0641,0.181763,35.706,-2083.476089597,-2096.1931869911,-2108.048087019,-1942.7352335321
C1COC(=O)CC1=NO,3.901,68.52,-0.2605,-0.0093,0.2512,1210.0281,0.124165,30.213,-1576.094902521,-1585.1849978951,-1594.074290389,-1467.127964671
CC(=O)OC(C)(C)C#N,2.3716,73.21,-0.2837,-0.0047,0.279,1272.0945,0.143659,36.381,-1785.6170200761,-1795.128801498,-1805.204713511,-1664.78765209
C1CC(C1)(CC=O)CO,3.1168,78.87,-0.2522,-0.0418,0.2104,1251.6016,0.181796,34.941,-1984.0673688351,-1996.8603948181,-2008.715294846,-1842.683316045
OC12CC=CC11CC2C1,1.1798,80.19,-0.2311,0.0152,0.2463,919.0761,0.160904,30.11,-1867.466784,-1879.9705283341,-1890.639436352,-1737.4600968891
CN1C2C=C3COC3C12,1.601,77.1,-0.2262,-0.0114,0.2148,944.3031,0.14878,29.042,-1750.240572692,-1761.6141733171,-1771.69008533,-1627.185430283
COCC(C#N)C(C)O,3.3596,76.38,-0.2677,0.0297,0.2974,1498.1267,0.168163,37.509,-1877.9737946961,-1888.9671248671,-1900.22902889,-1744.406621519
CC1(O)CCC1CC=O,3.2571,79.88,-0.2456,-0.0179,0.2277,1434.5071,0.179728,36.664,-1989.5191670271,-2001.9451002451,-2013.800000273,-1848.8027838131
OC12CC=C3CC1C23,1.7037,71.07,-0.2118,-0.0289,0.1828,749.4526,0.130683,26.301,-1569.819812521,-1580.0833497251,-1588.973269728,-1461.7539775951
N#CC1OCC11CC1,4.376,65.29,-0.2762,-0.0042,0.272,889.9691,0.118861,26.565,-1506.860579533,-1515.629390299,-1523.926314297,-1406.500555127
CCC1CC1N=COC,2.79,91.57,-0.2256,0.0224,0.248,2005.3766,0.191765,37.439,-2041.856555172,-2054.692251767,-2067.1401478,-1895.5666370201
CC12OC(C1O)C2C=O,2.6325,69.35,-0.2519,-0.0437,0.2082,1075.981,0.133366,31.821,-1647.9704108901,-1657.716880678,-1667.199796686,-1532.5294626871
C1C(CO1)CC(F)(F)F,1.4845,57.36,-0.2529,0.0729,0.3258,1323.3573,0.120706,29.804,-1518.290655968,-1527.204421313,-1536.094341316,-1410.3283600271
C1CC1C2COC2,1.929,64.02,-0.2416,0.0851,0.3266,868.6504,0.149209,25.053,-1588.381528741,-1599.1546032531,-1608.63814677,-1477.194464049
CC1C(O)C2CN2C1C,2.195,80.46,-0.2202,0.0591,0.2793,1081.3195,0.194915,35.39,-2037.638439674,-2051.620595212,-2064.068491245,-1888.62638748
CC(C#C)C1C(C)N1C,1.5099,88.44,-0.2156,0.0502,0.2658,1339.601,0.190997,39.439,-2062.4438704441,-2075.2456815531,-2087.693577586,-1915.4216492891
NC1=[NH+]C(=N)C=C(F)[N-]1,3.4181,70.43,-0.2059,-0.0162,0.1897,1110.7698,0.103137,28.917,-1425.121884702,-1432.8973487211,-1440.601276714,-1328.119660955
O=C1CC2OC2C2NC12,2.5649,67.77,-0.2395,-0.024,0.2156,964.6918,0.125928,27.343,-1609.9339528551,-1619.8241222041,-1628.714042207,-1499.863226674
C1CC1c2c(nno2)O,3.0306,70.69,-0.2281,-0.0362,0.1919,1146.0119,0.11239,28.751,-1491.7388676511,-1500.188903845,-1508.485827843,-1389.0087417521
N=C1OCC23CC(O2)C13,3.6253,70.37,-0.2531,0.0194,0.2725,926.7543,0.125627,26.727,-1575.293573528,-1585.383918248,-1594.273838251,-1464.8764623791
N=C1CC(=O)CO1,1.3644,51.9,-0.264,-0.0446,0.2194,691.9104,0.090172,21.79,-1221.068508082,-1227.894550984,-1234.413741985,-1142.175566566
CCC1NC(C#C)C1=O,2.5523,80.25,-0.2421,-0.0312,0.2109,1384.1073,0.145121,34.418,-1775.386740849,-1785.4344149571,-1795.51032697,-1654.47140413
CN=c1ccoc(=O)[nH]1,1.7613,73.34,-0.246,-0.0372,0.2087,1167.6717,0.113702,28.865,-1552.791728297,-1561.175876046,-1569.472800044,-1449.985673809
OC1CC1(CC#C)C#C,1.5147,81.39,-0.2297,0.0256,0.2553,1207.687,0.132159,35.985,-1731.54205951,-1740.69114073,-1750.174056738,-1616.9313057141
CC12C(OC1=O)C2C=O,4.0174,66.99,-0.2588,-0.0436,0.2152,1100.2726,0.11033,29.821,-1563.6507715421,-1571.7487751871,-1580.045699185,-1461.565097386
OC1C=CC(C#C)C1=O,2.2229,72.69,-0.2548,-0.0363,0.2185,1137.7868,0.110545,31.225,-1598.7341722231,-1606.7964078551,-1615.093331853,-1496.8718912711
C(CNC(=O)C=O)C=O,1.4493,68.91,-0.2571,-0.0859,0.1713,1767.7916,0.121571,32.355,-1600.4485268111,-1608.5201750781,-1617.4100950811,-1493.956484457
CC(C)C1(CC1)C#C,0.6781,80.86,-0.2402,0.0549,0.2951,1004.9679,0.174743,35.005,-1917.897799803,-1929.9114596081,-1941.17399114,-1785.414962178
COCC1(CCC1)OC,1.9511,82.86,-0.2415,0.077,0.3185,1371.7795,0.203588,37.515,-2091.1944502971,-2105.1220125521,-2118.16290459,-1937.3876018341
OC1C=CCC11CCO1,2.0388,75.77,-0.2327,0.0075,0.2402,1069.7038,0.159783,31.446,-1854.326118031,-1866.0737140201,-1876.742622038,-1725.6434749101
OC(C=O)C1CCOC1,1.6924,71.9,-0.2556,-0.0407,0.215,1313.091,0.159037,32.127,-1815.3352188071,-1826.625360735,-1837.294268753,-1687.5204206331
CCC1COC(C1)=NC,2.8679,86.27,-0.2386,0.0369,0.2754,1648.5542,0.194011,35.629,-2069.724857371,-2083.012987955,-2095.460883988,-1922.795507548
C1CC12CC=CN2C=O,3.8994,80.89,-0.2066,-0.0024,0.2042,1114.8015,0.148408,30.46,-1813.064263736,-1824.092734411,-1834.168646424,-1690.772172271
CCCOC(C#C)C#N,3.2435,79.84,-0.2872,-0.0118,0.2754,1693.6914,0.144138,35.868,-1776.2621159041,-1785.745659421,-1795.821571434,-1656.267334888
Cn1c(=O)nc(nn1)O,3.4987,64.34,-0.2651,-0.0915,0.1737,1043.7229,0.089992,27.049,-1301.391542609,-1308.273433812,-1315.383738291,-1210.971260763
CNC(=O)C1CN1C=O,6.5054,73.29,-0.2471,-0.0032,0.2439,1361.3023,0.134918,32.547,-1652.348541183,-1661.525232799,-1671.008148807,-1537.769790346
CN=COC,2.9091,46.78,-0.2481,0.0251,0.2732,567.546,0.10111,20.343,-1069.665646598,-1076.273316368,-1082.793762387,-995.427566844
N=C1OC(=O)CC11CO1,2.4394,63.82,-0.2857,-0.0268,0.2589,1048.7127,0.100632,27.396,-1467.0526635911,-1474.857620533,-1482.561548526,-1370.970995547
CCC1COC(=O)C1,4.5866,67.69,-0.2619,0.0166,0.2785,1153.4712,0.154626,29.007,-1747.5265962671,-1758.5638520681,-1768.64039159,-1627.5857810251
CC#Cc1c(c[nH]n1)C,1.9237,88.06,-0.2149,0.0047,0.2196,1462.9057,0.135977,32.564,-1747.156365957,-1756.3374501361,-1765.820366144,-1634.1445050931
CN1C2CC1(C2)C#C,1.1219,76.47,-0.2174,0.0296,0.247,884.3169,0.141306,29.341,-1631.096066371,-1641.520873388,-1651.004416905,-1517.26656128
Cc1c2c(on1)CCC2,3.4158,78.42,-0.2343,0.0024,0.2367,1147.3394,0.14971,29.403,-1810.741852927,-1821.863194934,-1831.939106947,-1688.205032952
CCC1C2CNC12C#N,3.867,81.66,-0.2349,0.0058,0.2407,1219.2774,0.160058,32.763,-1846.8010301031,-1858.172748201,-1868.84102871,-1718.4221013381
OC1C2CC1(C=O)C2O,3.8149,70.01,-0.2424,-0.0289,0.2135,1079.2947,0.134342,32.167,-1651.2642056311,-1660.9874575861,-1670.470373594,-1535.7529764201
N#CC1NC2CNC1C2,6.0564,74.66,-0.2338,0.032,0.2658,1003.2553,0.152342,28.591,-1754.022569435,-1765.554929837,-1775.63084185,-1630.589039099
CC1OC2C3C=CC1C23,1.2352,78.34,-0.2135,0.0142,0.2277,937.9089,0.16159,28.911,-1910.0677425011,-1922.636747771,-1933.305655789,-1780.170869465
O=C1COC2CC=CC12,2.1512,73.39,-0.2337,-0.0272,0.2065,1014.5316,0.137411,27.788,-1757.6276086401,-1768.228118177,-1777.711034185,-1641.566681545
N=C1OCCCN1C=O,6.2459,72.31,-0.2452,-0.0058,0.2394,1120.975,0.137569,29.596,-1658.90789276,-1668.964979503,-1678.447895511,-1543.0082354781
N=C1NC(=NC=C1)C#C,0.8594,84.14,-0.2184,-0.0649,0.1535,1154.1101,0.102962,28.326,-1509.572045922,-1517.375120337,-1525.07904833,-1413.115755005
N1C=CC=NC=NC=C1,2.8918,84.05,-0.2043,-0.0567,0.1476,980.5716,0.125824,28.688,-1606.420529964,-1615.985649651,-1624.875569654,-1496.575707023
CC#CC(C)OCCO,2.3235,85.45,-0.2492,0.0392,0.2884,1893.3091,0.178954,38.911,-1964.42319959,-1975.9210469971,-1987.775947025,-1826.1039007561
N#CC1OC2C=CCC12,4.2148,72.34,-0.2644,-0.0099,0.2545,971.5765,0.12621,27.341,-1676.852767633,-1686.572254534,-1695.462174537,-1567.483596514
CC12CC(O1)C2(C)C#N,2.3958,76.6,-0.2585,0.0187,0.2772,1041.1059,0.145765,33.125,-1775.1639751541,-1785.718676534,-1795.794588547,-1652.870001162
OC1C=CCC=CC1=O,3.9007,76.65,-0.2444,-0.0626,0.1818,1103.2476,0.136383,30.456,-1752.241071384,-1762.4048346571,-1771.887750665,-1636.5334318561
CC(=O)C(OC=O)C#C,5.8209,70.13,-0.2666,-0.0424,0.2242,1295.2344,0.107455,33.435,-1556.5103466311,-1563.738622802,-1572.0355468001,-1455.7556190641
CC12C=CCC1NC2=O,3.6297,77.4,-0.2315,0.0071,0.2386,1009.3612,0.148602,30.967,-1827.520816078,-1838.4752406911,-1848.550525195,-1704.9513656351
CC#CC1CC1(C)C,0.2327,86.26,-0.2229,0.0573,0.2803,1343.7332,0.174514,35.119,-1926.547383859,-1938.151907796,-1949.414439328,-1795.6352012611
O=C1C2CC2C1C1CC1,3.1,80.28,-0.2308,-0.0085,0.2223,1219.0597,0.159548,31.04,-1897.1661574611,-1908.9896820391,-1919.657962548,-1768.757735773
c1c2c(n[nH]1)CCCC2,1.9234,80.86,-0.2262,0.0261,0.2523,1107.9972,0.16444,28.914,-1896.726273652,-1909.1384016721,-1919.806682181,-1766.8256355621
CC12CCN1C(=O)C2,3.7854,68.13,-0.2376,-0.0008,0.2367,848.3384,0.142373,27.951,-1650.395105666,-1660.9523170821,-1670.435860599,-1536.2487085301
C1NC1C1NC1C1CN1,1.5682,79.91,-0.2331,0.067,0.3001,1358.8481,0.173258,31.97,-1822.697781904,-1835.141912883,-1846.403816906,-1687.388643743
CC1COC(=N)C2NC12,3.4598,76.92,-0.2515,0.0122,0.2637,1076.2427,0.161613,31.099,-1808.580711931,-1820.438121995,-1831.107030013,-1679.202788838
c1c(cn2c1CC2)N,1.8907,74.03,-0.1711,0.049,0.22,930.731,0.133141,26.964,-1585.961854037,-1595.789899995,-1604.680447507,-1478.2857022
CC(CC#C)C#C,0.1459,68.84,-0.2592,0.0391,0.2983,942.8225,0.122016,29.706,-1499.968648186,-1508.166425762,-1516.464604778,-1402.732991091
OC12COCC1COC2,1.0286,69.6,-0.2446,0.0661,0.3107,1002.769,0.161234,30.294,-1811.0443122651,-1823.061109615,-1833.730017633,-1681.513276976
c1ncnc(n1)C2CC2,1.3442,77.78,-0.2642,-0.0457,0.2184,1145.6493,0.127565,26.664,-1655.9855833471,-1665.7458583331,-1674.635778336,-1546.246181918
C1OC2C3CCC12N3,0.8787,68.42,-0.2279,0.0422,0.2701,741.6745,0.144554,25.127,-1564.6792587931,-1576.042191765,-1585.525735282,-1449.526337221
OC1(CC#C)CC1C#N,5.3318,76.43,-0.2769,0.0129,0.2898,1347.8339,0.121726,33.802,-1652.691161097,-1661.1437073271,-1670.03362733,-1544.5901856671
CN1CC(C=O)C1CO,3.2258,76.85,-0.2243,-0.0285,0.1958,1278.2085,0.168795,35.099,-1858.025283586,-1869.548231353,-1880.810135376,-1724.144355909
CC([NH3+])C([O-])=O,5.0933,45.76,-0.251,0.0174,0.2683,578.6969,0.108391,23.344,-1198.5428175091,-1205.966876488,-1213.079691003,-1115.141223828
CC1(C)C(N)C1(O)C#N,6.0143,77.21,-0.2459,0.0251,0.2709,1145.9904,0.157434,37.275,-1812.8778935631,-1823.4815406451,-1834.1498211541,-1684.429938808
C1CC1(C2(CC2)O)O,0.0006,67.73,-0.2437,0.0708,0.3145,899.2537,0.151901,32.389,-1688.2495860911,-1699.0923141021,-1709.168853624,-1567.99438884
CN=C1NC2(CC2)CO1,3.221,80.53,-0.2122,0.0629,0.2751,1320.5379,0.159751,32.53,-1813.95909157,-1825.337084758,-1836.005992776,-1685.385635015
c1c([nH]nn1)CNC=O,6.4259,67.17,-0.2558,-0.006,0.2498,1175.3551,0.115223,27.739,-1482.350077993,-1490.812036858,-1499.108960856,-1379.2854897971
O=C1C2NC3CC2OC13,4.238,66.92,-0.2195,-0.0047,0.2148,831.7479,0.128219,24.856,-1616.221593035,-1626.8045323201,-1635.694452323,-1505.254156493
COC1C(O)C1(C)CO,3.2334,75.13,-0.234,0.0624,0.2964,1333.0626,0.179249,38.808,-1910.2704279081,-1922.0964625221,-1933.9507350411,-1769.7115494531
CC1=C(CCC1=O)CO,5.0284,80.98,-0.2314,-0.0328,0.1986,1278.2379,0.157842,34.236,-1889.5551008001,-1900.33570542,-1911.0039859291,-1762.4889208631
CC1=CC(=N)OC2CC12,3.8662,82.67,-0.2305,-0.0254,0.2051,1120.7086,0.148736,30.76,-1810.828449169,-1821.868842515,-1831.944754528,-1688.2778239961
CC1C(O)C1CCCO,1.2186,82.74,-0.2442,0.0606,0.3048,1846.0838,0.203779,39.483,-2098.1604277061,-2111.680109111,-2124.721001149,-1945.091529827
CCC(CC#C)CC#C,0.3067,90.15,-0.2588,0.0379,0.2967,1554.8374,0.178705,39.531,-2052.313992657,-2064.1306146361,-2075.985514664,-1913.834679028
CC(N1CC1)C(F)(F)F,2.5359,61.72,-0.2487,0.0779,0.3265,1148.495,0.131402,32.463,-1577.869497973,-1587.416419899,-1596.8993359071,-1462.7535994321
CCC1(C)OC2C(O)C12,1.6841,77.58,-0.2326,0.0632,0.2958,1155.2642,0.180908,35.849,-1961.9087710271,-1974.784000689,-1986.6382732081,-1820.053458978
CC12COCC=CC1O2,1.5723,75.41,-0.246,-0.0107,0.2353,1041.5692,0.159588,31.702,-1846.2814526511,-1858.058541563,-1868.727449581,-1717.032796412
CC#CC1(C)COC1=N,2.4827,82.43,-0.2508,0.0218,0.2726,1383.199,0.145669,34.422,-1787.198342756,-1797.0213686421,-1807.096653146,-1666.983306081
C[NH+](CC#C)CC([O-])=O,4.7996,74.91,-0.2498,0.0085,0.2583,1514.8841,0.145269,34.943,-1739.7812526801,-1749.6638919211,-1759.739803934,-1618.8075576241
C1CCC2(C1)CC=CC2,0.1488,88.87,-0.2334,0.0316,0.265,1188.8367,0.208836,32.678,-2235.438689109,-2250.7398685651,-2263.780760603,-2080.4571437981
CCC(C)OC(=O)C#C,1.9806,80.08,-0.2764,-0.039,0.2374,1463.1912,0.155534,36.858,-1865.5553915861,-1875.9074075591,-1886.5763155771,-1738.680601894
Cc1c(ocn1)C2CC2,1.9742,80.35,-0.2154,0.0104,0.2258,1211.8211,0.148492,30.605,-1820.2605369481,-1831.061849365,-1841.137761378,-1698.4158594
CCC(C)CC(O)C#C,1.2127,88.79,-0.2631,0.033,0.2961,1742.278,0.202104,41.466,-2145.2198376521,-2158.4640426061,-2171.504934644,-1992.7470733231
Cc1cc(c(o1)CO)N,2.112,77.97,-0.184,0.0218,0.2058,1309.0875,0.147625,34.184,-1767.74305372,-1777.9168571371,-1787.99276915,-1646.0037976841
CC1(O)CC11CC2CN12,2.1259,78.92,-0.2285,0.0708,0.2993,1085.1189,0.169589,34.242,-1885.9594742301,-1898.266180738,-1909.528084761,-1750.302068574
CCCc1c[nH]c(n1)C,3.2608,87.19,-0.2064,0.0386,0.245,1673.6044,0.18297,35.321,-2029.647112559,-2042.155249456,-2054.010149484,-1889.05936869
CC12CC3C(C13)C(O)C2,1.3608,81.13,-0.2483,0.0775,0.3258,1034.5584,0.183983,32.658,-2028.5307740481,-2042.2437282251,-2054.098628253,-1885.8000869441
CCc1cc(cnc1)F,2.3535,78.12,-0.2507,-0.0289,0.2218,1291.4044,0.136736,29.791,-1761.374464879,-1771.4811248331,-1780.964040841,-1646.155027353
CCC1=CCC(CO)C1,1.3974,88.38,-0.2234,0.035,0.2584,1614.7167,0.205796,36.851,-2175.3427796881,-2189.5282481421,-2202.56914018,-2021.5829944001
CC(C=O)N1CC(C)C1,2.8776,84.1,-0.2247,-0.0224,0.2024,1513.9427,0.191942,36.485,-2044.204066341,-2057.4137583,-2069.861654333,-1896.975394725
C1CC12CC3(C2)COC3,1.8675,82.79,-0.2421,0.0725,0.3146,1327.1249,0.182529,32.374,-2006.8603782421,-2020.2394976311,-2032.094397659,-1865.5641767121
CC1CCC2=CCCC12,0.3527,90.96,-0.2213,0.0284,0.2497,1166.5215,0.208792,33.213,-2235.9821119031,-2251.2625835621,-2264.3034756,-2080.649161552
CCc1c(c([nH]n1)C)C,2.3722,86.39,-0.2193,0.0328,0.252,1346.2024,0.182383,36.272,-2020.141606227,-2032.3962294881,-2044.251129516,-1879.700071955
OC1C2N=CNC(=O)C12,2.393,66.75,-0.2443,-0.0208,0.2235,920.3321,0.114594,28.195,-1531.920151448,-1540.589815792,-1548.88673979,-1428.592009472
NC(=[NH2+])CC(CO)=N[O-],2.6051,72.63,-0.2175,-0.0093,0.2083,1217.1253,0.146745,35.155,-1606.922537164,-1616.826511711,-1626.902423724,-1485.0916648141
OCC12OCC1C1NC21,2.4504,70.87,-0.2249,0.0546,0.2795,1010.4801,0.147768,30.548,-1691.6745302131,-1702.7475540271,-1712.8228385311,-1568.8383884451
C1COC(=O)OCCO1,4.7065,64.9,-0.2668,0.0283,0.2951,995.0529,0.137375,28.936,-1649.6483699561,-1659.985953222,-1669.46886923,-1533.181444538
CC1CC2OC2C2CN12,1.1968,77.61,-0.2278,0.0682,0.296,1059.432,0.172536,31.064,-1903.4368548981,-1916.3873856401,-1927.649289663,-1767.179550638
C1OC1C1OC11COC1,1.6695,69.4,-0.2574,0.0555,0.3129,1328.4675,0.134355,29.619,-1636.0866454481,-1646.0521158771,-1655.5350318851,-1520.916781133
N=C1CC2(CC2O1)C#N,2.8874,71.66,-0.273,0.002,0.275,1106.7605,0.113807,28.185,-1575.7071019591,-1584.3886889741,-1592.685612972,-1472.766133036
c1cc2n(c1)C=CC2,1.5445,74.22,-0.1989,-0.0004,0.1986,787.2227,0.122214,23.747,-1604.42756138,-1614.1106527591,-1622.408204266,-1502.8922126171
CC(O)CC12CCC1N2,3.3264,83.03,-0.2426,0.0731,0.3157,1434.4847,0.194451,35.213,-2030.4779344751,-2044.3088603441,-2056.756756377,-1882.264701238
CC1C=CC(C#N)C1O,3.6904,77.74,-0.2647,-0.0016,0.2631,1174.3452,0.147683,32.726,-1816.9748998241,-1827.5183060421,-1837.594218055,-1694.9733450261
CC1(C)CC1N1CC1,1.017,80.62,-0.2304,0.0914,0.3218,1112.701,0.187468,33.461,-1928.3389220541,-1941.4852356041,-1953.340763141,-1788.7997457241
CC(C)OC1=NCCN1,1.4738,81.14,-0.2115,0.0638,0.2753,1456.6214,0.183356,34.779,-1958.131794356,-1970.883404745,-1982.738304773,-1816.567646483
CN=C1N=CNC=C1F,5.7171,76.8,-0.204,-0.0162,0.1879,1132.4967,0.113005,29.42,-1511.387429459,-1519.6328977191,-1527.929821717,-1408.878186728
CN1C2C(=O)OCC12C,3.9925,72.38,-0.2468,-0.002,0.2448,1045.705,0.14734,31.68,-1760.606393863,-1771.32613011,-1781.4020421231,-1637.981722628
C#CC12CC(C1)(O2)C#N,4.6284,76.25,-0.2688,-0.0233,0.2455,1197.8451,0.099283,29.447,-1490.0753412921,-1497.6707102281,-1505.374638221,-1394.1329802461
C[NH2+]C(C)C(CO)=N[O-],8.5961,82.15,-0.1449,0.0102,0.1551,1320.0269,0.180821,37.942,-1818.1395565281,-1830.2115746701,-1842.0664746981,-1676.8954382451
N=C1COCCOCO1,2.7383,70.08,-0.2581,0.0101,0.2682,1102.5224,0.149251,30.282,-1687.7682866881,-1698.7063960671,-1708.78230808,-1565.105337404
CC(=O)C12CN3CC1C23,1.7774,76.46,-0.2288,-0.0184,0.2104,1097.853,0.147308,30.188,-1765.034097367,-1776.031820101,-1786.107732114,-1642.916453404
OC1C2CC3CC3CC12,1.3752,80.63,-0.2466,0.0745,0.3211,1101.482,0.185338,31.984,-2024.463888219,-2038.291049034,-2050.145949062,-1881.8078746861
O=CC1OC2COCC12,3.487,68.01,-0.2534,-0.0336,0.2198,1055.1858,0.136281,28.13,-1672.9490341441,-1683.229514091,-1692.712430099,-1557.324225804
c1c(cnc(n1)F)C=O,1.8546,65.21,-0.2772,-0.0868,0.1904,1180.4292,0.078353,24.536,-1350.4545887921,-1356.835100304,-1363.353036287,-1267.165946731
CC1COC23CC(C2)C13,1.473,81.93,-0.2441,0.0769,0.321,1041.9721,0.184904,30.923,-1992.420141134,-2006.407944253,-2018.262844281,-1849.57650241
OC12CC1C(C=O)=CC2,4.1362,76.93,-0.2472,-0.0565,0.1907,1184.8786,0.135255,30.934,-1741.3311999101,-1751.395816761,-1760.878732769,-1625.584654824
CC12C3OC4CC(C13)C24,1.5327,77.59,-0.2202,0.0887,0.3089,931.1972,0.161352,28.431,-1886.2224005011,-1898.874864468,-1909.543144977,-1756.224498516
C#CC1CC=CCCO1,1.0126,81.71,-0.2358,0.0153,0.2511,1098.0823,0.159484,32.77,-1889.6925252711,-1901.2575161411,-1911.926424159,-1761.14793413
CN=C1C(O)C2CN12,3.8198,68.09,-0.2376,0.0042,0.2417,899.785,0.129851,28.676,-1502.5765755901,-1511.885671605,-1520.776219117,-1395.312697166
OC(C=O)C1(O)CC1O,2.7223,65.2,-0.233,-0.051,0.182,1154.632,0.132563,34.622,-1619.8787154871,-1629.184046448,-1638.666962456,-1504.560759048
CC1OC1C1COC1,2.1262,68.03,-0.2488,0.0797,0.3286,1122.6915,0.152983,29.008,-1683.635512414,-1694.458787646,-1704.535327168,-1564.666708613
CCC#CC(=O)NC=N,5.8571,85.63,-0.2454,-0.0394,0.206,1976.846,0.134497,34.297,-1690.3862542361,-1699.082901467,-1708.565817475,-1577.5557434731
N=C1OCC1OC1CC1,1.7683,74.01,-0.2522,0.0154,0.2677,1356.1424,0.147179,31.06,-1727.685389196,-1738.374377502,-1748.450289515,-1605.961193376
CC12CC1CCN1CC21,1.3174,84.75,-0.216,0.0838,0.2999,1069.4609,0.196638,32.944,-2084.643883846,-2099.2303305511,-2111.678226584,-1935.1737500821
O=C1CC(C=C1)N1CC1,4.0261,79.9,-0.2379,-0.0457,0.1922,1324.9027,0.148136,30.082,-1800.5159662631,-1811.52435665,-1821.600268663,-1678.466093272
c1nnnn1C2CCC2,6.1841,73.47,-0.2789,-0.0129,0.2659,1234.1224,0.138474,27.21,-1624.227980366,-1634.7098907021,-1644.19280671,-1508.072299412
CC(CO)CCC(N)=O,2.3007,79.57,-0.2444,0.0344,0.2788,1986.7509,0.19174,40.16,-2024.1902942951,-2036.500765857,-2048.94866189,-1878.4080309241
CCC(CC(C)=O)C#C,2.659,84.91,-0.2456,-0.0112,0.2344,1570.3208,0.178133,39.145,-2036.6614081611,-2048.3801387361,-2060.235038764,-1897.3763729761
CC(=O)N1CCC(O)C1,3.4809,75.93,-0.2368,0.0299,0.2667,1280.4418,0.170852,34.387,-1902.630505833,-1914.4370876681,-1925.698991691,-1768.04425804
CC1OCCC2OC12C,2.294,78.21,-0.2506,0.0829,0.3335,1105.6302,0.182329,34.065,-1987.7552392281,-2000.9197505391,-2012.774023058,-1845.548522139
OC12CN(C1)CC2C=O,2.8188,71.25,-0.2354,-0.0285,0.2069,1000.1309,0.148477,30.346,-1730.143341949,-1741.251506267,-1751.32741828,-1607.304690145
CC12NC1CCC21CN1,2.3438,81.91,-0.2318,0.0647,0.2964,1061.1098,0.184695,32.932,-1970.0481902661,-1983.594854558,-1995.449754586,-1827.298050383
c1[nH]c2c(n1)NCC=C2,2.5375,80.3,-0.163,-0.0063,0.1567,1003.7161,0.129004,27.255,-1656.135557998,-1666.0947533371,-1674.98467334,-1545.705896669
C(C=O)C(=O)N,3.7344,44.18,-0.2502,-0.0278,0.2223,637.4959,0.083052,22.336,-1076.268296296,-1081.75649001,-1087.683312515,-1006.917884143
N=C1OCC11OCC=C1,2.8866,72.15,-0.246,-0.0031,0.2429,1032.7841,0.124922,28.171,-1620.909712774,-1630.432161849,-1639.322081852,-1511.445787796
[O-]C(=O)C[NH2+]CC=O,3.5231,58.71,-0.2635,-0.0482,0.2153,1317.5612,0.117511,28.641,-1441.322284555,-1449.334319467,-1457.631870974,-1342.173352519
CC12OC3C1C(O)C23O,3.3333,67.9,-0.224,0.0611,0.2851,959.7354,0.133371,32.461,-1626.9639196061,-1636.810790834,-1646.293079333,-1510.8590668811
C(CCO)CO,0.0002,53.58,-0.2614,0.0773,0.3388,1019.4799,0.141711,26.875,-1405.002063635,-1414.196953012,-1423.088755542,-1303.096484562
C1CN2C3C4OC3C1C24,1.5434,72.49,-0.2283,0.0683,0.2967,844.5336,0.152192,24.886,-1772.087298527,-1784.506956655,-1794.582868668,-1647.922092697
OC12CN3C4C3C1C24,1.554,62.08,-0.2295,0.0617,0.2911,689.0903,0.120456,24.108,-1480.168856709,-1489.914071479,-1498.211622986,-1378.1804464481
C1C=CC2C3OC3C=C12,1.8412,77.69,-0.2371,0.002,0.2392,968.1547,0.138322,26.776,-1779.607993892,-1790.650269765,-1800.133185773,-1662.9860737511
N#CC1CC2OC=NC12,4.873,68.49,-0.2654,-0.0029,0.2625,990.2092,0.115032,26.249,-1572.730826772,-1581.6646724051,-1589.961596403,-1469.790485358
COCC(C)C(=N)OC,1.8604,81.23,-0.2465,0.0309,0.2773,1750.5438,0.191595,38.602,-1997.9930485631,-2010.566446396,-2023.014342429,-1851.3906309291
N#CC1NC1C1CCO1,4.1585,71.67,-0.2513,0.0112,0.2625,1059.7866,0.137017,29.721,-1661.59990637,-1671.569141853,-1681.052057861,-1546.204766324
CCCOCC(=O)N,4.0499,70.05,-0.245,0.0286,0.2737,1676.3849,0.162959,34.252,-1740.6622753161,-1751.1893663,-1761.8589018271,-1616.3301520921
Cc1c(c(n[nH]1)N)O,0.6835,64.51,-0.1976,0.033,0.2306,916.8939,0.119703,29.896,-1439.7284116951,-1447.794412381,-1456.091963888,-1339.313794006
OCC(O)CC1CCO1,3.801,75.46,-0.2462,0.0594,0.3056,1687.7211,0.181568,35.538,-1918.6351228781,-1931.121924469,-1942.976824497,-1777.9915307081
CC1(C)CC2CC1C2O,1.4851,84.41,-0.2435,0.0735,0.317,1159.0048,0.206264,36.216,-2157.4098274861,-2172.2617104981,-2185.301975027,-2001.8704266741
CC1OCC2CC12C#N,3.2608,76.67,-0.2737,0.025,0.2987,1082.1663,0.148652,31.017,-1811.7075892781,-1822.6287559141,-1832.704667927,-1689.203399771
Cc1c(nc([nH]1)C=O)O,5.0836,78.27,-0.2151,-0.0557,0.1593,1275.023,0.112482,30.456,-1550.958146999,-1558.972691947,-1567.269615945,-1448.512910186
CC12NC1C1(C)C(O)C21,3.6808,79.5,-0.2076,0.0713,0.279,1110.1069,0.169929,34.286,-1877.0695542271,-1889.456581887,-1900.71848591,-1741.198168002
N#CC12C3CN1C=NC23,4.0822,70.2,-0.2613,-0.0396,0.2216,907.6688,0.103381,25.07,-1475.120546804,-1483.5680729621,-1491.272000955,-1377.933835411
CC#CC12CC1OC2C,1.7189,87.14,-0.2204,0.0401,0.2606,1478.2204,0.157003,34.425,-1876.7131291151,-1887.6054303371,-1898.274338355,-1750.2368076381
CC(=O)C1(O)CC2NC12,2.8552,72.41,-0.2389,-0.0233,0.2156,1063.1919,0.146193,32.723,-1731.8012207271,-1742.470756254,-1752.546668267,-1609.400570205
O=CC1C2CCCOC12,4.0448,76.61,-0.2379,-0.0193,0.2186,1155.6542,0.160457,30.655,-1857.759847279,-1869.58148933,-1880.250397348,-1728.9774302271
O=C1CCC2C3CC1N23,3.0078,73.95,-0.2347,-0.0203,0.2144,964.2796,0.150439,27.96,-1791.578983085,-1803.2418653591,-1813.317777372,-1668.32680285
C#CCCN(C=N)C=O,3.6085,78.63,-0.2557,-0.0297,0.226,1535.1652,0.134394,33.847,-1683.884005978,-1692.8994277811,-1702.382343789,-1569.78278949
CC(CCCC#N)C=O,2.691,81.39,-0.2569,-0.0305,0.2263,2057.5287,0.168405,36.302,-1947.0989311181,-1958.1732099501,-1969.435113973,-1814.5056519091
OCC12OC3C1OC23,1.2919,56.73,-0.2473,0.0404,0.2877,799.707,0.105576,25.194,-1328.5808800701,-1336.859606307,-1344.564161809,-1234.133872971
C(C=O)C(=O)COC=O,3.8242,65.23,-0.2698,-0.0587,0.2112,1633.8448,0.108214,31.435,-1531.8147299361,-1539.155330218,-1547.451626707,-1431.535026682
CC1(CC(O)C1=O)C#N,2.9423,70.23,-0.2573,-0.054,0.2032,1135.6985,0.121686,33.151,-1634.3810759861,-1642.656664678,-1651.5465846811,-1526.402464811
CC1CC(O)C1CC#C,1.4183,84.28,-0.2502,0.0517,0.3018,1326.8844,0.180755,37.142,-2012.285821056,-2024.8159207681,-2036.670820796,-1871.259448396
CC1CCC2C(C=O)N12,3.4843,80.43,-0.24,-0.0302,0.2098,1137.853,0.171471,32.375,-1922.0293190591,-1934.4891377631,-1945.751041786,-1786.5476159231
C1C2CN1C1=C2C=CO1,2.1869,74.16,-0.1984,0.0187,0.2171,915.3869,0.12781,25.1,-1636.087900466,-1646.4750569431,-1655.364349437,-1525.8992025931
CC12CN3CC3(C)C1O2,2.3549,78.14,-0.2303,0.09,0.3202,1080.4467,0.170483,33.006,-1910.6651310691,-1923.2027608891,-1934.464664912,-1774.6732631161
CC1(O)CC2OCCC12,1.7732,77.02,-0.2399,0.0687,0.3085,1106.4932,0.182969,33.672,-1986.079790198,-1999.46330215,-2011.318202178,-1843.7230984581
C1C2COCC=CC12,1.0764,73.89,-0.2277,0.0203,0.248,847.1195,0.156363,26.975,-1753.7998037401,-1765.537987094,-1775.613899107,-1633.046991852
COC1C2OC1C2C#N,2.0132,70.23,-0.2626,0.0082,0.2708,1201.4205,0.122957,29.748,-1574.6409641681,-1583.714744308,-1592.604664311,-1465.82964855
CC(C)(C1C[NH2+]1)C([O-])=O,1.4473,78.44,-0.2247,0.0235,0.2482,1635.459,0.166326,39.7,-1912.7635211651,-1922.8005276201,-1934.062431643,-1782.16948563
c1[nH]nc(n1)CCC#N,6.6718,71.22,-0.2758,-0.0055,0.2703,1517.3854,0.115296,27.878,-1546.231749211,-1554.567578767,-1562.864502765,-1444.080814119
CC1C2OC3C(C)C1C23,1.6625,80.99,-0.2337,0.0761,0.3098,1001.3939,0.183428,31.828,-2010.933539161,-2024.608215289,-2036.463115317,-1868.436285405
CC1(CC=O)CC1C#C,2.1441,84.11,-0.2415,-0.0272,0.2143,1493.5068,0.155366,36.201,-1892.836345361,-1903.4713678931,-1914.140275911,-1765.738162465
c1cc(oc1)CCC=O,2.6397,76.91,-0.222,-0.0246,0.1974,1630.4597,0.135382,30.133,-1761.734655045,-1771.483634869,-1780.966550877,-1647.5625300401
CC12CC3C1C(O)C23C,1.6442,82.85,-0.2466,0.0627,0.3093,1051.6823,0.180927,35.138,-1998.469955403,-2011.4355463611,-2023.290446389,-1856.6328411151
CC1CC(CO)(C1)C#C,1.5094,85.13,-0.253,0.0436,0.2965,1355.9254,0.18046,37.489,-2011.851584828,-2024.2844206451,-2036.139320673,-1871.053625444
COC1CCC2CCC12,1.0551,85.0,-0.2438,0.0759,0.3197,1254.7246,0.207463,33.726,-2161.193706756,-2176.1447361901,-2189.185628228,-2006.370921222
CCCC(CC)CC#C,0.7222,95.24,-0.2575,0.0561,0.3136,1819.7887,0.22615,42.091,-2329.08750476,-2344.0278665411,-2358.25412308,-2163.4790945341
CC1=CC(=O)CC1CO,4.1901,80.27,-0.2301,-0.0356,0.1945,1305.2154,0.158473,33.862,-1888.2304293011,-1899.30659066,-1909.975498678,-1760.440731487
CC12C3C4C3N3C(C13)C24,1.7139,76.21,-0.2356,0.0726,0.3082,831.2672,0.149884,26.687,-1809.179983026,-1821.325419721,-1831.401331734,-1685.39504765
O=CC1C2CC(=O)NC12,3.8934,69.98,-0.2463,-0.0321,0.2142,1110.1377,0.125183,28.88,-1648.2452598321,-1657.6585223411,-1666.548442344,-1538.973352608
CC1COC2CCC1O2,2.059,75.97,-0.2479,0.0746,0.3225,1005.1079,0.185911,30.796,-2002.215556624,-2016.150648987,-2028.005549015,-1859.146642169
C1CC11OC2CC1C2,1.5085,71.55,-0.2215,0.091,0.3124,806.1513,0.155525,26.444,-1738.816143838,-1750.861806602,-1760.938346124,-1617.539989444
CC1(C)CC2NC12C#C,1.2653,86.84,-0.2221,0.0312,0.2533,1112.3741,0.169078,36.018,-1935.763608542,-1947.7954661081,-1959.057370131,-1800.5178487901
OC1C=C(NC1=N)C=O,0.8348,72.74,-0.2337,-0.0788,0.1549,1223.8755,0.112483,30.273,-1528.0189279951,-1536.206037918,-1544.502961916,-1425.387321009
CC12CC1C1C(C=O)C21,3.116,80.35,-0.2162,-0.0244,0.1917,1161.2101,0.157607,32.261,-1870.3376376751,-1881.9628694091,-1892.631777427,-1742.0427951161
CC1CC(=O)C2CC2O1,2.116,76.43,-0.2378,-0.0146,0.2232,1144.3087,0.159446,31.725,-1871.9961439621,-1883.7631927301,-1894.4314732391,-1742.98154858
CCC1(CO1)C(=O)CO,2.6061,72.04,-0.2457,-0.0226,0.2231,1287.995,0.155686,35.894,-1802.5880009811,-1813.129524672,-1823.79843269,-1675.118960266
OC1CC2CC3(CC3)C12,1.5877,81.75,-0.2465,0.0742,0.3207,1104.9784,0.183394,32.879,-2010.4560048121,-2024.0152192841,-2035.870119312,-1868.3001159521
c1ccc2c(c1)CCO2,1.4899,82.31,-0.2075,0.0006,0.2081,1058.59,0.140003,26.833,-1838.731891872,-1849.6342332381,-1859.116521737,-1722.4124310691
OCCC1OCC(=O)O1,2.1937,65.06,-0.2758,0.0021,0.2778,1427.9583,0.135062,31.176,-1654.4287335181,-1663.9229446881,-1673.4058606961,-1539.849982681
CC1CC11COC1C#C,2.0439,81.56,-0.2505,0.0188,0.2693,1204.3866,0.157099,34.14,-1868.184654296,-1879.3361167351,-1890.004397244,-1740.2845148981
N=C1OC23CN(C2)CC13,1.6701,73.47,-0.2491,0.0158,0.2649,971.1715,0.138857,26.989,-1635.83438683,-1646.879800248,-1656.362716256,-1518.596252851
FC1=CNC(=N)C(=O)N1,3.8052,65.75,-0.2032,-0.0376,0.1656,1078.1551,0.090487,28.02,-1351.506921385,-1358.4252081101,-1365.536140098,-1261.361488481
C1CC12CC3(CC3)C=C2,0.1449,91.49,-0.2062,0.028,0.2342,1259.0761,0.18339,32.784,-2082.4118343331,-2095.9829714761,-2107.837871504,-1940.9782083321
CCc1c([nH]nn1)C=O,2.07,74.83,-0.2728,-0.0763,0.1965,1239.065,0.124949,29.611,-1591.423064864,-1600.370088186,-1609.2600081891,-1482.7303484471
OC(CC1CC1O)C#N,4.8278,72.98,-0.2694,0.0174,0.2868,1440.7178,0.146107,34.811,-1741.1354171021,-1751.090219878,-1761.165504382,-1620.1529369201
N#CC12CC3CN1C23,5.2791,66.57,-0.2657,0.0108,0.2765,803.8013,0.109159,23.47,-1428.69994102,-1437.384038071,-1445.088593573,-1333.777909608
CC1=CC(=O)OC1,5.3163,57.16,-0.2647,-0.038,0.2268,736.1728,0.102151,22.714,-1347.568047392,-1355.1552587111,-1362.267445717,-1262.0184904041
CC(=O)CC(C#C)C#N,4.9801,75.52,-0.2657,-0.0324,0.2333,1381.4167,0.120383,34.45,-1673.8714723741,-1681.8333065661,-1690.723226569,-1566.994767003
CC1C=CC2=CNN=C12,1.6194,81.34,-0.2059,-0.0013,0.2046,1045.7003,0.139365,28.559,-1759.2239915361,-1769.8245010731,-1779.307417081,-1642.6836475651
N=C1OC2CC3C2N13,4.145,61.58,-0.261,0.0226,0.2836,690.3513,0.109842,22.201,-1392.591818142,-1401.598454819,-1409.303010321,-1297.075535707
OC1CCCC2CC2C1,1.529,85.02,-0.2581,0.0775,0.3355,1270.8707,0.208497,34.54,-2166.476705027,-2181.6097120711,-2194.650604109,-2010.88396595
CNC1=NNC=CC1=N,2.6838,84.14,-0.1819,-0.0082,0.1737,1156.5599,0.138619,31.436,-1653.409031393,-1663.205074392,-1672.6879904,-1537.530081908
OC1CN2C1CCC2=O,3.8512,72.19,-0.2374,0.02,0.2574,1038.1252,0.149502,29.915,-1762.8039303811,-1773.888876866,-1783.964788879,-1640.2100070871
C1C2C3CC1CCCC23,0.0746,86.98,-0.2554,0.0736,0.329,1007.2992,0.211586,30.569,-2228.7042625211,-2244.7245672911,-2257.76483182,-2072.357257626
CCC1CC2(O)CC12C,1.0306,86.29,-0.2374,0.0804,0.3178,1369.9508,0.20405,38.288,-2151.696358041,-2165.82848823,-2178.869380268,-1997.3234964601
CN=C1C=C(F)OC=N1,1.8932,71.43,-0.232,-0.0384,0.1937,1220.5578,0.100475,27.857,-1446.518059075,-1454.129115736,-1461.8330437291,-1350.438273558
CC1C(O)CC1(O)C#C,2.2479,78.06,-0.2511,0.0265,0.2776,1164.0489,0.156472,36.807,-1831.9566771991,-1842.825760588,-1853.494041097,-1703.618536519
CC1(O)CC(=O)C1(C)C,3.0271,78.54,-0.2322,-0.0154,0.2168,1123.7954,0.178558,38.872,-1998.5038408891,-2010.741521407,-2022.596421435,-1857.155556112
OC1C=CC2OCC=C12,0.2873,75.1,-0.2394,0.0003,0.2397,1050.3861,0.137417,28.78,-1732.3408784671,-1742.854791762,-1752.33770777,-1616.1142889961
C(C1CN1)N1N=CC=N1,1.4206,74.63,-0.2518,-0.0052,0.2466,1251.6785,0.139212,27.771,-1624.847331749,-1635.149147002,-1644.631435501,-1509.137182185
CCN(C=O)C(=O)C#N,5.9772,69.49,-0.2927,-0.0871,0.2056,1195.0501,0.110968,31.625,-1545.153688749,-1552.667481515,-1560.9644055131,-1443.633400202
CCC1CCCC1C#N,3.9271,85.21,-0.3056,0.0319,0.3375,1309.8648,0.195767,34.867,-2129.7925288871,-2143.4013165701,-2155.849212603,-1982.2977934551
O=CC12OC1C=CC2=O,4.7542,64.77,-0.2539,-0.0884,0.1654,957.8539,0.087812,26.804,-1434.5633851161,-1441.517439854,-1448.628371842,-1345.041068649
CNc1ncno1,3.4272,52.47,-0.2335,0.0076,0.2411,691.0178,0.091696,21.796,-1153.926927609,-1160.599858315,-1167.119049316,-1074.591592248
OC12COC1C2CC#C,2.1847,74.26,-0.237,0.0529,0.29,1292.768,0.133492,32.951,-1678.3255312561,-1687.926418956,-1697.408707455,-1563.382825199
CCC1(CN1)C(=O)C=O,2.3863,72.76,-0.2412,-0.0859,0.1554,1125.905,0.144606,34.166,-1741.4573292191,-1751.288512722,-1761.364424735,-1620.762248159
C(C#CC1CN1)N1CC1,0.8893,86.61,-0.2343,0.0259,0.2601,1723.4123,0.159452,32.867,-1804.695803712,-1815.8127531561,-1826.481033665,-1677.6528416081
CC1C2CC1C(C)(C)O2,1.4997,85.23,-0.2308,0.0903,0.3211,1163.6258,0.205463,36.169,-2156.7760433961,-2171.5413301661,-2184.582222204,-2001.4393279911
CC1CC2C(CO)N2C1,2.0793,81.09,-0.2254,0.0661,0.2915,1274.2749,0.195345,34.736,-2035.6228807661,-2049.4958497381,-2061.943745771,-1887.3644668811
O=CC12CC1OC(=O)O2,5.5044,59.79,-0.2788,-0.0505,0.2283,1017.0855,0.088189,26.175,-1403.5035721431,-1410.595678861,-1417.7059833401,-1313.6687561941
Cc1conc1C,3.228,58.85,-0.2498,0.0001,0.2499,704.7065,0.113283,24.335,-1382.058452068,-1390.199753834,-1397.904936845,-1290.130893604
OC12C3C1C1CC3C2C1,1.2696,76.63,-0.2359,0.0746,0.3105,893.8884,0.162618,28.042,-1900.70593573,-1913.608775788,-1924.277683806,-1770.3823565741
CC1(C)CN2CC2C1O,1.4122,80.67,-0.2242,0.0679,0.2921,1087.4213,0.194285,35.808,-2039.595640245,-2053.5275950631,-2065.974863587,-1890.563507763
CC1C(O)C(O)C1=NO,1.7422,71.18,-0.2592,-0.0112,0.248,1148.641,0.145678,35.015,-1662.4853215691,-1672.632142099,-1682.708054112,-1540.3275170301
CC1(C=O)C2OC(=O)C12,2.8614,66.54,-0.2743,-0.0597,0.2146,1088.0393,0.110242,29.645,-1563.1744922111,-1571.371014769,-1579.667311258,-1460.8798575581
O=C1NN=C(N1)C1CO1,3.1344,64.66,-0.2264,-0.0026,0.2238,1187.6669,0.102559,27.43,-1413.304007705,-1421.049351292,-1428.753279285,-1316.699624664
CC1(CO)OCC1=O,1.3129,61.32,-0.2561,-0.0367,0.2193,908.784,0.12816,29.991,-1531.9967075461,-1540.985146462,-1549.875066465,-1425.320177546
CC1(C)C(C=O)C1(C)O,2.8461,82.0,-0.2389,-0.0168,0.2221,1257.6989,0.178418,39.257,-1990.135380865,-2002.185436192,-2014.04033622,-1849.03684467
CCC1OC2CC2O1,0.8644,67.63,-0.2438,0.0937,0.3375,1003.7165,0.153617,28.56,-1701.5226564591,-1712.782050446,-1722.858589968,-1581.236711267
CC(O)(CC#N)C#N,0.8795,62.16,-0.321,-0.0099,0.311,990.051,0.105074,30.403,-1429.3142723311,-1436.346765694,-1444.051321196,-1336.052002224
COC1CC2OC12C#C,2.8022,77.06,-0.2457,0.0184,0.2641,1208.8948,0.132924,32.562,-1679.7135811641,-1689.2849759411,-1698.767891949,-1564.730087022
OC1CCC11C2CCC12,1.4852,82.22,-0.2324,0.076,0.3084,1121.0843,0.183412,32.831,-2009.599455027,-2023.0588955681,-2034.913795596,-1867.621151214
CC12CCC1N2CC#N,4.7249,80.67,-0.2571,0.0291,0.2863,1269.8951,0.158888,32.779,-1846.408209469,-1857.7993803461,-1868.468288364,-1718.1001892211
CC1CC1COC=O,4.4017,69.65,-0.2734,0.0112,0.2845,1301.7209,0.152424,30.764,-1717.8027499551,-1728.2890528541,-1738.365592376,-1599.0604769031
CCC1OC1(C)CC#N,5.0023,80.43,-0.2764,0.0295,0.3058,1567.4634,0.168351,36.38,-1932.4867565441,-1943.8553370971,-1955.11724112,-1798.699327708
CCC1CC=C(C)C1,0.254,84.6,-0.2236,0.036,0.2597,1294.3063,0.200533,33.382,-2085.0379594981,-2099.0245075991,-2111.472403632,-1939.3366447881
COC1(C)COC=NC1,2.9053,75.0,-0.2425,0.0276,0.2702,1080.1858,0.170745,33.805,-1876.470283132,-1888.5699116701,-1899.831188184,-1741.004267721
CC#Cc1ccn(n1)C,1.9459,91.02,-0.2133,0.0042,0.2175,1656.5399,0.135875,31.974,-1743.656748264,-1752.851637641,-1762.334553649,-1631.1180291861
CCc1cocc1CO,2.2742,77.75,-0.2126,0.029,0.2416,1316.9658,0.158847,33.732,-1877.3989964521,-1888.4080143481,-1899.0769223661,-1749.788766212
CC1C2C1C1CC2CO1,1.5391,81.04,-0.2404,0.091,0.3314,1059.109,0.185755,30.27,-2032.5995424041,-2046.7686956241,-2058.623595652,-1889.4973699721
ON=C1C2CC2C11CC1,1.2398,81.51,-0.2265,0.0138,0.2403,1138.8769,0.147169,31.818,-1745.359180181,-1756.2464613311,-1766.322373344,-1622.909583957
C1C2CC1C=CCOC2,1.1835,83.12,-0.2338,0.0114,0.2452,1037.4067,0.185602,30.932,-2025.4227219711,-2039.3496567171,-2051.204556745,-1882.6512467821
O=CC1C2CC1C1NC21,3.4222,75.75,-0.2371,-0.0174,0.2197,1035.4044,0.149588,28.083,-1768.9917966301,-1780.6314610711,-1790.707373084,-1645.8488029611
CC(=O)NC(=O)N1CC1,5.3959,72.35,-0.2478,-0.015,0.2328,1419.5581,0.134493,32.55,-1661.3319600271,-1670.494846445,-1679.977762453,-1547.125949536
OC1C=CC2(OC12)C#C,1.9059,73.03,-0.2519,-0.0269,0.225,1105.3724,0.111338,30.259,-1574.2355933541,-1582.689394602,-1590.9863186,-1471.6171640571
CCC1(C)CC1(C)CO,1.3495,89.83,-0.255,0.0743,0.3293,1488.7679,0.226095,42.351,-2283.0829374431,-2298.1004828311,-2312.327366879,-2116.5351462441
OC1C2CC1(CO2)C#N,1.9298,69.11,-0.2631,0.0106,0.2737,1000.5359,0.125452,29.134,-1614.0692371651,-1623.59796133,-1632.487881333,-1504.2645748001
CC1C2CCC2C1C#C,0.6982,87.2,-0.2501,0.0474,0.2975,1113.5786,0.182312,34.359,-2054.515921738,-2067.6521951441,-2079.507095172,-1913.4086004171
CCC1(O)COC11CC1,2.4778,78.68,-0.2259,0.0578,0.2837,1200.5725,0.18004,36.414,-1965.806856935,-1978.418532817,-1990.273432845,-1824.456062122
CC12OCC1(O)C1OC21,0.8108,66.85,-0.245,0.0658,0.3109,926.257,0.134394,30.846,-1648.4617504371,-1658.6167285841,-1668.099644592,-1532.1015015491
CCOCC1OC2CC12,1.2803,79.64,-0.235,0.073,0.308,1690.9913,0.181091,33.998,-1952.2884305481,-1965.0889866391,-1976.9438866671,-1811.579577442
OCCN1CCC1C#N,4.1416,77.61,-0.235,0.0171,0.2521,1427.216,0.159067,33.545,-1801.6467374811,-1812.6482252691,-1823.317133287,-1673.6719245121
CC#CC1C2OC=NC12,1.2944,77.06,-0.2254,0.0119,0.2373,1204.9269,0.124456,29.281,-1655.586487623,-1664.6759554881,-1673.565875491,-1547.5332028771
CCC1CC(C)CC1O,1.2964,88.39,-0.2594,0.066,0.3254,1421.9559,0.229268,38.887,-2305.1041107801,-2320.8997673281,-2335.126651376,-2137.9802663191
CC1=CC(C)(CO)OC1,2.9485,81.59,-0.2301,0.0157,0.2457,1311.009,0.180909,36.396,-1995.9335640251,-2008.4969217141,-2020.351821742,-1854.6022219911
CC(C)CC(C)N1CC1,0.9443,93.34,-0.2289,0.0793,0.3082,1571.4832,0.238717,41.142,-2341.5234781221,-2357.7295255561,-2372.549405609,-2168.027907275
CC(=O)C1COC=NC1,2.2261,73.37,-0.2457,-0.0246,0.2211,1244.0461,0.14784,31.269,-1770.7626270281,-1781.2501849451,-1791.326096958,-1649.547341007
CC1=CC2CC1CC2O,1.6386,82.96,-0.224,0.0262,0.2502,1130.906,0.184633,32.657,-2048.7754694061,-2062.3899046701,-2074.244804698,-1906.2844907401
OC(COCC#N)C#N,1.6316,66.48,-0.3117,-0.0145,0.2972,1555.6094,0.110675,32.409,-1510.6237510061,-1517.908502987,-1526.204799476,-1409.928636794
Cc1c(oc(n1)C=O)C,4.0724,79.17,-0.2444,-0.0693,0.1751,1285.8809,0.122876,30.855,-1663.511926293,-1672.163392876,-1681.05268537,-1555.163712317
Cc1ccncc1C,2.757,77.28,-0.2452,-0.015,0.2302,923.656,0.143862,27.97,-1748.769064087,-1759.220853991,-1768.704397508,-1634.9947797881
CC(CCO)CN1CC1,0.9925,87.16,-0.2311,0.0805,0.3116,1960.275,0.215918,39.067,-2154.0821472591,-2168.6158832081,-2182.249771251,-1994.1043752901
Cc1c[nH]c2c1CC=C2,1.3147,87.37,-0.174,0.0046,0.1786,1115.586,0.149806,30.523,-1883.671576416,-1894.8111161841,-1904.887028197,-1761.096478392
ON=C1CCC1C1CC1,0.763,83.81,-0.2393,0.0088,0.2481,1420.5021,0.170157,33.995,-1884.846900773,-1896.916408879,-1908.1783129019,-1750.307716155
CCC12NC1C1C(C)C21,1.8273,85.99,-0.1988,0.0761,0.2749,1255.1711,0.193504,35.323,-2049.246101156,-2063.0054909991,-2075.453387032,-1901.40247072
CN1C(=O)C2CC12C#C,3.3089,77.88,-0.2359,-0.0034,0.2325,1105.9911,0.122524,31.778,-1649.409289027,-1658.241478202,-1667.130770696,-1540.739790443
CC12NC3C1C(O)C23O,1.5005,71.39,-0.2186,0.0495,0.2681,986.5208,0.1462,33.155,-1689.502721564,-1700.048010309,-1710.123294813,-1566.996022021
O=CC1C2C3COC2C13,2.2417,73.38,-0.2491,-0.0259,0.2232,1161.3911,0.137108,27.116,-1710.0724665841,-1720.8336184251,-1730.316534433,-1593.7919113391
CC12CC1(OC2)C#N,4.8195,67.1,-0.2557,-0.0068,0.2489,865.7429,0.11823,27.493,-1508.4205669071,-1517.097761359,-1525.395312866,-1407.8509544951
CN1CC2(CO2)C1C=O,3.6598,73.86,-0.2307,-0.0307,0.2001,1188.6329,0.144916,32.323,-1719.603073276,-1729.95446174,-1740.030373753,-1597.992456585
OCCOC1CC2CC12,2.3624,79.23,-0.2523,0.0771,0.3295,1483.5578,0.182425,33.791,-1959.0485850051,-1972.027981161,-1983.882881189,-1818.098140934
Cc1cnc(nc1F)F,3.5414,62.62,-0.2755,-0.0483,0.2272,1092.53,0.088866,26.462,-1399.049513261,-1406.02804085,-1413.1389728381,-1309.424912827
CC12CC1CCC2,0.1615,70.51,-0.2527,0.0893,0.342,729.8344,0.173815,26.781,-1798.450206635,-1811.1641664841,-1821.83432952,-1673.112186484
CC(O)COCC1CC1,0.5638,82.25,-0.24,0.0773,0.3173,1586.6582,0.203745,38.562,-2095.0787310071,-2108.871378827,-2121.912270865,-1941.846680788
C(CC(C=O)C=O)CO,2.4574,73.99,-0.2586,-0.0549,0.2036,1820.2421,0.155036,35.849,-1816.504895583,-1826.6812090361,-1837.349489545,-1690.3335434801
CNC(C=O)C(F)(F)F,1.969,55.29,-0.2436,-0.048,0.1957,1149.9858,0.10711,32.007,-1414.7202955181,-1422.266718752,-1430.56364275,-1313.201889498
CC1CC2(O1)C(O)C2O,1.6241,72.26,-0.2149,0.041,0.2559,1268.1553,0.156796,34.89,-1780.8529717481,-1791.877677369,-1802.546585387,-1652.600799801
CCC(C)C1(C)CN1C,1.1682,92.92,-0.2172,0.0792,0.2964,1458.4062,0.238047,42.302,-2341.5015153071,-2357.4829145191,-2372.302794572,-2168.0247697301
CC12CC1(C=O)N1CC21,2.7588,77.05,-0.2424,-0.0324,0.21,1012.2433,0.146545,31.306,-1770.6917185111,-1781.5495067381,-1791.625418751,-1648.2270620711
C1C2C3CC=CC1C23,0.307,74.9,-0.2305,0.0261,0.2566,759.1459,0.157443,25.303,-1803.372387231,-1815.6163428391,-1825.692882361,-1682.133883377
OCCC(C=O)C#N,2.4939,62.9,-0.2797,-0.0535,0.2261,1208.0351,0.116433,30.252,-1481.7169214121,-1489.31103533,-1497.607959328,-1383.083174265
OC1C2COCC(O)C12,3.3093,69.85,-0.2371,0.0515,0.2886,1018.5654,0.161121,31.891,-1795.1457442411,-1806.982446508,-1817.651354526,-1665.588353574
CC1(CO)NC11CCC1,1.7253,82.82,-0.2357,0.064,0.2997,1320.2888,0.193142,36.788,-2028.106577964,-2041.461852011,-2053.909748044,-1880.58799719
CC(C=O)C#CCC=O,2.799,80.41,-0.2502,-0.039,0.2112,1950.8381,0.13124,34.744,-1730.7294353551,-1739.200179346,-1748.683095354,-1619.046638553
COC=Nc1cnn[nH]1,6.125,76.56,-0.2295,-0.0341,0.1955,1589.4837,0.113148,28.764,-1459.9950698681,-1468.003967235,-1476.300891233,-1358.0907458131
OC1CCCC=CC1O,2.8737,79.9,-0.2505,0.0011,0.2516,1200.8625,0.184216,34.525,-1991.1048822701,-2004.2342530771,-2016.089153105,-1849.194349429
OC1CC=CCC11CC1,1.5194,82.84,-0.2438,0.0221,0.266,1083.7331,0.1839,33.533,-2039.9997560411,-2053.435978749,-2065.290878777,-1897.735308124
CC(O)C(N)=NCC#N,2.2645,74.51,-0.2499,0.01,0.2599,1412.2926,0.146385,36.144,-1714.523387921,-1724.219656989,-1734.295569002,-1593.3840304891
C#CC12CN3CC1C23,1.1398,72.44,-0.2266,0.0329,0.2595,836.0245,0.11942,25.67,-1505.345145298,-1514.673694092,-1522.971245599,-1404.1768893
OC12CC(C1)C1OC1C2,2.4369,73.4,-0.2537,0.0749,0.3286,973.0572,0.161044,30.08,-1849.6825514311,-1862.1028370681,-1872.7711175771,-1719.5786004251
CC1C2CC(O)C(O)C12,2.9324,77.16,-0.2441,0.0486,0.2926,1060.6444,0.183101,35.05,-1981.856654628,-1994.7732998841,-2006.6275724031,-1840.1895952791
COCC(CCO)C#N,3.3767,76.97,-0.2701,0.0336,0.3037,1802.4748,0.168576,37.009,-1872.8156707161,-1883.7060894111,-1894.967993434,-1739.7191292891
COC1CC11CC(=O)O1,3.3273,69.88,-0.2516,0.0078,0.2594,1276.7858,0.133939,31.354,-1680.2990470611,-1690.0172789441,-1699.4995674431,-1565.0425865041
CN=C1OC2C(C#C)C12,1.85,78.26,-0.246,0.0074,0.2534,1147.55,0.122209,31.351,-1628.815071156,-1637.675498236,-1646.565418239,-1520.382770974
COC1=C(N=NO1)C#C,2.1085,75.24,-0.2293,-0.0752,0.1541,1240.0612,0.085537,31.708,-1368.983674544,-1374.628745508,-1381.7396774961,-1280.9196889931
OC1(CNC1C#C)C#C,2.4024,78.08,-0.2351,0.0159,0.2511,1143.8133,0.121044,34.59,-1607.073766833,-1615.462934654,-1624.352854657,-1498.816541662
COC1CC=C(CO)C1,1.0951,82.05,-0.2265,0.0328,0.2594,1644.6271,0.181427,35.417,-1984.7839841131,-1997.2689031771,-2009.123803205,-1844.1228216911
COC1(COC1)C=O,2.6889,61.18,-0.2516,-0.0423,0.2094,903.1618,0.127901,28.892,-1513.350277611,-1522.326793856,-1531.217341368,-1406.966794314
CCC1(C)CCOC1=O,4.0451,77.47,-0.2588,0.0162,0.275,1139.0196,0.18254,34.922,-2024.7111267651,-2037.5204679821,-2049.37536801,-1883.0754428661
CC12CC(=O)C1NC=N2,2.3519,72.98,-0.2248,-0.029,0.1958,1004.9239,0.135996,30.619,-1701.9895231551,-1712.093045564,-1721.575961572,-1585.882787903
CCC(O)CNCC#N,5.3836,80.54,-0.241,0.0262,0.2671,1953.9788,0.181155,37.902,-1940.192567064,-1952.076332506,-1963.930605025,-1800.225429596
CC1CC2(OC12)C(C)=O,2.2593,77.33,-0.2489,-0.0265,0.2224,1282.025,0.156577,33.856,-1856.3730523891,-1867.4705490541,-1878.1394570721,-1728.336743538
CCC12NC1CC(C)=C2,1.4291,88.93,-0.2198,0.0238,0.2436,1358.1248,0.194244,35.442,-2102.505927531,-2116.2960653151,-2128.743333839,-1954.264456389
OC1C2CCCCCC12,1.2801,84.97,-0.242,0.0743,0.3163,1212.6464,0.208719,34.304,-2164.670734125,-2179.8062512051,-2192.847143243,-2009.105605444
Cn1c(ccc1N)CO,2.0531,81.2,-0.1808,0.0384,0.2192,1235.6926,0.160413,34.815,-1831.310970438,-1842.341951149,-1853.010859167,-1702.644642551
CC(C)C1CC1C(C)O,1.4538,89.6,-0.2571,0.0746,0.3318,1525.4268,0.226901,41.359,-2286.8272836461,-2302.1435233181,-2316.369779857,-2120.0341364281
Cc1nnn(n1)C,2.4901,56.13,-0.2756,-0.0171,0.2585,715.5256,0.102635,22.699,-1216.517185305,-1223.779346962,-1230.891533968,-1131.191021521
CCOC1C(C)CC1C,0.9583,90.12,-0.2384,0.0784,0.3168,1478.7761,0.227129,39.694,-2286.23491515,-2301.6791666581,-2315.906050706,-2119.534639264
C#Cc1cnon1,3.4069,52.87,-0.2819,-0.0669,0.215,664.3624,0.0549,19.386,-964.350811128,-968.956099679,-973.696302665,-904.540418302
CCC1CC1(O)C1CN1,2.3421,83.53,-0.2334,0.0617,0.295,1504.3601,0.193362,36.969,-2026.0527410071,-2039.4431555581,-2051.890424082,-1878.3214346821
OCC1=NON=NC1=N,1.2829,66.19,-0.2789,-0.1034,0.1754,1090.1782,0.086938,28.795,-1224.605148806,-1231.047783709,-1238.1587156971,-1135.01317884
C1C2CC3=CNC=C3N12,2.2083,78.54,-0.1949,0.0431,0.238,990.6844,0.140113,27.406,-1743.662395845,-1754.6412933091,-1764.124209317,-1626.6332223631
N=C1NC(CCO1)C#N,4.0264,70.9,-0.2418,0.0092,0.251,1084.1521,0.126933,29.415,-1595.671300794,-1604.927058544,-1613.816978547,-1486.246281374
CC1CC(CC=O)C1O,1.7293,79.2,-0.2485,-0.0213,0.2272,1398.524,0.180554,36.033,-1985.8193739631,-1998.2503272531,-2010.1052272811,-1845.3452092231
CN1CCC(=CC1=O)N,5.3679,82.36,-0.2109,-0.0032,0.2077,1239.4685,0.161087,33.531,-1849.595955189,-1860.909942459,-1871.578850477,-1720.643483198
CC12CC(O1)C21COC1,1.9006,75.15,-0.2385,0.0772,0.3156,1056.8464,0.158085,31.272,-1805.7475087961,-1817.517695109,-1828.1866031271,-1676.7881342061
CCC1CCC=C1,0.158,72.92,-0.2336,0.0293,0.263,906.4304,0.172837,27.585,-1803.174094387,-1815.440640319,-1826.110175846,-1678.820008348
O=CC12CC(C1)OCO2,1.5134,67.92,-0.2543,-0.0391,0.2151,1020.3543,0.136132,28.774,-1673.4039781691,-1683.829412695,-1693.312328703,-1557.2288444361
C1CC1CCCOC=O,4.2238,81.27,-0.2759,0.0102,0.2861,2244.2148,0.181223,34.977,-1994.076764894,-2006.4568899551,-2018.311789983,-1854.442207196
CC(C#C)C1CC2OC12,1.9272,80.59,-0.2527,0.0569,0.3095,1241.2062,0.157332,33.735,-1867.3757951951,-1878.6835073751,-1889.351787884,-1739.2792454801
CCOCCC#C,1.0575,67.72,-0.2563,0.0554,0.3118,1319.489,0.145656,30.037,-1589.682982407,-1599.295792778,-1608.779336295,-1479.763485895
CCOCC(=O)N(C)C,4.1577,82.85,-0.2343,0.0352,0.2695,1877.9672,0.190903,38.805,-2009.6546758191,-2021.969539944,-2034.4174359771,-1863.746910648
CC1CC(C[NH2+]1)C([O-])=O,6.0269,74.53,-0.247,0.0301,0.2771,1233.2845,0.1733,32.206,-1905.9061028131,-1918.3765891701,-1929.638493193,-1770.383611592
C1C2NC2C=CC2NC12,2.9188,80.45,-0.2429,0.0114,0.2543,1057.4682,0.163189,29.332,-1835.4286844961,-1847.876580529,-1858.545488547,-1705.3642665571
CC1C=CC2(C)OCC12,1.879,83.11,-0.2363,0.0137,0.25,1118.8223,0.182736,33.53,-2040.1522407281,-2053.4522939831,-2065.307194011,-1898.0603577861
O=CC1CC2NC1C2=O,3.2701,69.6,-0.2546,-0.0379,0.2167,1065.6822,0.124913,28.117,-1616.798901315,-1626.3301355161,-1635.21942801,-1507.431612723
C1C2OC1C21CCC=C1,2.0307,81.59,-0.2343,0.0204,0.2547,1079.8948,0.160626,29.11,-1874.7923240661,-1887.135426096,-1897.804334114,-1745.754510851
CC1CCOCC(C)C1,1.0916,89.07,-0.2404,0.0816,0.3219,1391.4689,0.230139,37.537,-2299.047393912,-2315.2113982431,-2329.438282291,-2130.976010861
CN=C1OC2C(C)NC12,2.8966,78.92,-0.2326,0.0235,0.256,1235.5888,0.159067,32.465,-1791.397005475,-1802.748643285,-1813.417551303,-1662.777113254
CCC1C2CCOC12C,1.2715,85.56,-0.2275,0.0803,0.3077,1257.2152,0.205811,35.897,-2164.2534406401,-2178.7871765891,-2191.828068627,-2009.6007100451
CC1CC(=O)COCO1,2.369,72.27,-0.2402,-0.0223,0.2179,1193.0295,0.158939,32.356,-1821.5977586271,-1833.046032823,-1843.714940841,-1692.935195794
N=C1C=NOC=CC1=O,2.6586,72.23,-0.2603,-0.0907,0.1696,1024.3417,0.089293,26.663,-1359.829573252,-1366.79617817,-1373.906482649,-1270.357457505
CCC1=CC(C)C(O)C1,1.6719,88.77,-0.2342,0.0228,0.257,1473.6694,0.205358,37.525,-2178.8047468411,-2193.0385334881,-2206.078798017,-2024.5743298031
CC(O)C1=CN=NO1,3.0156,59.63,-0.2774,-0.0436,0.2338,924.8796,0.106135,26.962,-1348.746509294,-1356.4472997421,-1364.1518552441,-1254.815314593
CC1(OCC2CC12)C#C,1.4668,80.4,-0.2542,0.0428,0.2969,1055.6894,0.158367,33.371,-1888.8579383011,-1900.44865704,-1911.116937549,-1760.001475187
CC12CC1CC2OC=O,4.2442,77.81,-0.2646,0.0116,0.2762,1332.531,0.157921,32.627,-1861.9798453041,-1873.2662221781,-1883.9351301961,-1734.1788523281
O=C1COC2C3CC12C3,2.0707,72.91,-0.2369,-0.0275,0.2094,953.7786,0.137555,27.179,-1697.985388226,-1708.892122155,-1718.375038163,-1581.325190036
O=CC1CC2CCOC12,2.6777,74.35,-0.2451,-0.0203,0.2248,1027.3052,0.160499,29.77,-1865.8471832711,-1877.8144074101,-1888.483315428,-1736.9267142391
C1OCC23OC12C1NC31,3.0261,66.59,-0.2438,0.0604,0.3041,864.2342,0.126144,26.111,-1563.8716547101,-1574.0655384151,-1582.955458418,-1453.288881185
CC12CC1OC2CCO,2.357,78.81,-0.2329,0.0754,0.3083,1501.8667,0.180955,35.577,-1958.9356333851,-1971.57680219,-1983.4317022181,-1817.864707586
CCC1(OC1C)C1CO1,2.171,78.59,-0.2543,0.0758,0.3301,1275.612,0.179981,36.059,-1965.6305269061,-1978.119838533,-1989.974738561,-1824.578426377
Cc1coc(c1OC)N,0.7229,76.07,-0.1788,0.0407,0.2195,1191.3611,0.146484,34.474,-1758.410739872,-1768.339814779,-1778.415099283,-1637.0504992721
CCCC(=O)NCC#N,3.9949,78.7,-0.2662,0.0058,0.2721,1906.099,0.157922,35.625,-1847.2779369431,-1857.6092451191,-1868.2781531371,-1721.1875335011
CC12CC1CCC21CC1,0.18,88.77,-0.2376,0.0871,0.3247,1107.9763,0.207345,34.577,-2213.115683943,-2228.3045392881,-2241.345431326,-2057.619581252
CC1(CC(O1)C=O)C#C,2.1056,74.55,-0.2472,-0.0321,0.215,1208.0638,0.131841,33.738,-1708.8494515431,-1718.0744613521,-1727.5573773601,-1594.758275199
CC12CN(CC1N2)C=O,3.3949,76.99,-0.2444,0.022,0.2665,1227.9822,0.160792,31.46,-1825.627621425,-1837.273560956,-1847.942468974,-1696.568472904
CN=COC(C)CC#N,4.0808,80.73,-0.2537,0.016,0.2697,1542.3364,0.156501,35.969,-1824.214471157,-1834.558957022,-1845.22786504,-1697.256222768
CC12NC3(CC1C23)C#N,4.4317,77.84,-0.2358,0.0078,0.2436,1093.375,0.136783,29.971,-1707.111879122,-1717.4350296811,-1726.917945689,-1590.84826662
Cc1cnc[nH]c1=NC,2.247,85.81,-0.2068,-0.0293,0.1775,1187.9282,0.149211,31.748,-1783.272646452,-1793.92900429,-1804.004288794,-1660.717628716
CC(CO)OC(=N)C#C,1.9694,77.4,-0.2647,-0.0327,0.232,1436.6411,0.144841,36.158,-1729.8935933671,-1739.584214854,-1749.660126867,-1609.0146521701
CCC(C)(C)CN1CC1,1.0314,93.33,-0.2299,0.0782,0.3081,1595.5664,0.238749,41.315,-2339.4043802291,-2355.6436856401,-2370.463565693,-2165.7600897491
C1CC(=O)COCOC1,4.408,71.89,-0.2332,-0.0161,0.217,1074.5114,0.160239,31.195,-1813.9239510661,-1825.670292037,-1836.338572546,-1684.746203344
C#CC(=O)C(=O)NC=O,3.1727,65.77,-0.2633,-0.114,0.1493,1322.5233,0.074671,29.75,-1333.684410767,-1338.81555186,-1345.333487843,-1252.096945605
CCC1C2C(=O)CC12O,2.4255,76.94,-0.2376,-0.0086,0.229,1228.071,0.157481,34.145,-1856.388740114,-1867.6142486151,-1878.2831566331,-1728.1773562521
Cc1c(c(co1)C#N)N,4.1997,76.28,-0.2113,-0.025,0.1863,1191.2613,0.112947,31.208,-1595.2025515711,-1603.0363739271,-1611.333297925,-1493.29571748
N#CC1COC1C1CO1,3.8524,68.5,-0.2686,0.0142,0.2828,1060.4868,0.124281,28.94,-1600.935473795,-1610.099615231,-1618.989535234,-1492.070192403
C1C(CO1)OC(=O)N,3.2831,57.51,-0.251,0.0474,0.2985,1051.4704,0.118633,27.858,-1434.809368644,-1443.096252498,-1451.393804005,-1335.013474829
CCC1COC(=O)C=C1,5.1619,79.04,-0.2613,-0.0453,0.216,1409.3729,0.159967,32.046,-1893.5786885081,-1905.061475699,-1915.730383717,-1765.165874257
CC1C2OC(N)=NC12C,1.35,76.36,-0.214,0.055,0.269,1089.7601,0.159488,33.905,-1824.937361525,-1836.286489299,-1846.955397317,-1695.746436114
CC(CO)C1CC(C)C1,1.3984,89.83,-0.2616,0.0794,0.3409,1750.8073,0.227605,39.984,-2286.6101655321,-2302.075124837,-2316.302008885,-2119.815763296
CCC1(CC#CC)CO1,2.0432,86.7,-0.245,0.054,0.299,1619.5787,0.179563,37.619,-2016.4725611041,-2028.3939770861,-2040.248877114,-1877.4598648251
CC1OC(=N)C1CO,3.0933,65.51,-0.2618,0.0189,0.2807,973.6608,0.142287,29.678,-1600.648074673,-1610.693866254,-1620.177409771,-1487.059533038
COC12C3CC1C(C)C23,1.0348,82.69,-0.2268,0.0944,0.3212,1144.8865,0.182328,33.231,-1999.574998752,-2012.874424498,-2024.728697017,-1857.6569358031
CC1=CC(O)C(CO)C1,3.3722,80.91,-0.2484,0.0083,0.2568,1363.6671,0.182869,35.476,-1996.761875905,-2009.573099649,-2021.427999677,-1855.385353223
Cc1c[nH]c(c1C)CO,1.9292,84.53,-0.188,0.0448,0.2328,1357.5837,0.170358,36.144,-1953.4304969281,-1964.9358744431,-1976.197778466,-1819.15486609
CCCN1CC(C)C1=O,3.5389,85.24,-0.2372,0.0395,0.2767,1634.0648,0.193426,36.436,-2074.669000782,-2087.7538184501,-2100.201714483,-1927.8708003401
CCC(C)(O)C1CCO1,1.5884,81.56,-0.2505,0.0743,0.3248,1332.892,0.204265,38.146,-2107.6590314391,-2121.737195854,-2134.7774603831,-1953.21588885
NC(=O)C1(N)C2CC1O2,2.3382,68.7,-0.2422,0.0155,0.2577,1027.4206,0.136625,31.652,-1608.843969722,-1618.926784334,-1628.409700342,-1492.460503001
CC12C3CC1OCCC23,1.262,81.32,-0.2356,0.0838,0.3194,1018.6777,0.185182,31.276,-2026.203970676,-2040.0562318511,-2051.911131879,-1883.441908122
CC12C(O)CC1CC2O,3.1209,77.71,-0.2394,0.0578,0.2972,1057.4979,0.182053,35.34,-1971.1952767181,-1984.21483345,-1996.069105969,-1829.123474064
CC1(CC#CCO)CO1,2.6631,80.79,-0.2507,0.0321,0.2828,1837.7041,0.156231,36.175,-1827.9512872521,-1838.3509939091,-1849.019901927,-1701.8815916071
COCC1CCC2CC12,0.8192,85.95,-0.2493,0.089,0.3383,1509.1791,0.207091,34.427,-2159.3946384531,-2174.160552732,-2187.20144477,-2004.8247390461
CC#CC#CC1NC1C,1.239,103.94,-0.222,-0.0073,0.2147,2159.4582,0.145826,35.128,-1812.7228988401,-1822.3375917381,-1832.412876242,-1693.7471924401
CCC1OC(=N)NC1=O,1.0607,71.85,-0.2633,-0.0111,0.2522,1228.9726,0.136567,31.278,-1680.3467377451,-1690.105757713,-1699.588673721,-1564.7332245671
CC1NC1C1CCC1=O,3.4814,79.56,-0.2366,-0.0153,0.2213,1193.4358,0.17046,33.483,-1915.761759167,-1927.912215934,-1939.173492448,-1780.9470980981
CCN=COCC(C)C,2.6232,91.6,-0.2426,0.0301,0.2726,2250.8991,0.21437,40.542,-2181.085114547,-2195.170181561,-2208.804069604,-2022.276391845
NC(=O)C1CCO1,2.7872,53.24,-0.2354,0.0295,0.2649,720.9691,0.114083,24.596,-1333.87078094,-1341.936154117,-1349.641337128,-1242.206148747
CN(C)C(=O)NCC=O,4.7822,76.3,-0.2392,-0.0242,0.215,1694.9118,0.156548,36.286,-1787.227835679,-1797.302492674,-1807.971400692,-1660.62099233
CC(O)C12C3CC1OC23,2.3789,74.13,-0.2282,0.0647,0.2928,1111.8594,0.158605,31.999,-1815.7794951791,-1827.4724978851,-1838.141405903,-1686.9889205101
CCOc1[nH]c(cn1)N,1.8168,76.21,-0.1847,0.058,0.2428,1560.5298,0.14849,33.433,-1724.3489238431,-1734.487586756,-1744.563498769,-1602.668026144
OC(CC#C)CC1CO1,3.5783,78.45,-0.2519,0.0535,0.3054,1644.5069,0.156575,35.498,-1823.9672326111,-1834.7647799741,-1845.433687992,-1696.5452550711
C1OC1C12NC3C1OC23,0.7167,68.38,-0.2418,0.0502,0.292,1030.7439,0.12414,27.011,-1530.069627407,-1539.922146216,-1548.812066219,-1420.2517873531
CC12CC3C1OCC3O2,1.6492,74.08,-0.2241,0.0905,0.3147,921.5672,0.161313,28.81,-1855.0383407461,-1867.6004434171,-1878.2693514351,-1724.8641087321
OC1CCN2C(C=O)C12,2.1131,71.94,-0.2368,-0.0261,0.2107,973.3369,0.148036,30.863,-1736.463612597,-1747.3163807521,-1757.392292765,-1613.9336952211
CC1OC2C3CC1CC23,1.3277,80.35,-0.2176,0.0807,0.2983,985.4622,0.186088,30.134,-2045.6253742261,-2059.77946723,-2071.633739749,-1902.629878324
COCC(C)(C#C)C#N,3.1081,78.64,-0.2649,0.0105,0.2754,1257.0165,0.143995,36.88,-1777.7744125941,-1787.1788899771,-1797.254174481,-1657.2795069051
CC1C2C(C=O)C1N2C,2.1336,82.31,-0.2198,-0.0221,0.1977,1198.6944,0.168561,33.906,-1876.2399873291,-1888.2781199851,-1899.540024008,-1741.3054720411
OC12CC3C1CC23,1.3274,60.97,-0.2545,0.0802,0.3347,587.7217,0.125875,22.903,-1439.188753955,-1448.991072044,-1457.288623551,-1339.70661464
CC12OC(=O)C3OC1C23,4.8036,64.28,-0.2494,-0.0118,0.2376,925.0422,0.112675,26.972,-1552.3160764751,-1561.354716111,-1569.651640109,-1448.790896673
CN1C2CC(C)(C#N)C12,3.6088,79.73,-0.2461,0.0277,0.2738,1082.5664,0.15877,33.372,-1845.434315501,-1856.8261138871,-1867.495021905,-1716.492511163
C1C2C3OCOC2C13,1.5018,63.25,-0.2484,0.1025,0.3508,722.6149,0.133694,23.021,-1553.4995584491,-1564.261965308,-1573.15251282,-1444.878378058
CCC(CCC#C)C#N,3.6707,85.93,-0.2678,0.0277,0.2955,1767.2556,0.168648,37.397,-1973.4844295501,-1984.6377745161,-1995.899678539,-1840.2686614131
CCN(C)C1COC1=O,3.5169,75.55,-0.2206,0.0059,0.2264,1358.7734,0.169971,34.431,-1879.504916656,-1891.23054983,-1902.492453853,-1745.112569144
CC1CC2=NC=C(O)N12,2.982,75.47,-0.1926,0.0445,0.2371,1102.4529,0.136959,30.411,-1691.1016144961,-1701.1229332261,-1710.6058492341,-1575.1825044351
OC1C(O)C11CC2CC12,1.9221,75.68,-0.2176,0.0528,0.2703,1135.5258,0.158734,32.901,-1821.3724828961,-1833.002734702,-1843.671015211,-1692.389890473
CC1NC1C#N,4.7574,51.08,-0.2776,0.016,0.2936,564.4965,0.09686,21.255,-1157.567734827,-1164.433938305,-1170.953756815,-1080.574890563
NC(=O)C12CC(C1)C2O,4.3847,72.67,-0.2513,0.0146,0.2659,1070.5357,0.148259,32.286,-1740.235569196,-1750.949657862,-1761.025569875,-1617.9880308701
CCCC1(CC1)C#CC,0.1739,96.12,-0.2248,0.0621,0.287,1712.5617,0.203429,39.39,-2200.752501625,-2214.2213548011,-2227.26161933,-2049.143817189
CCc1c(c(no1)N)N,3.5975,76.48,-0.2113,0.015,0.2263,1284.5007,0.148257,34.319,-1703.029305568,-1713.141613103,-1723.217525116,-1581.131917264
CN=c1[nH]cc(o1)O,1.997,62.43,-0.181,0.0514,0.2324,970.816,0.106211,28.515,-1370.05294988,-1377.374097383,-1385.078652885,-1276.519595885
CCC1CC2OC2C1O,2.3161,77.1,-0.2512,0.0704,0.3216,1246.6482,0.183252,33.587,-1983.1737960191,-1996.3872530321,-2008.241525551,-1841.353624474
CCCOCCO,2.249,65.31,-0.2596,0.0845,0.3441,1311.4578,0.170138,30.883,-1682.5492943351,-1693.774175327,-1704.444338363,-1559.486621818
Cc1cc(c(=O)oc1)O,3.5556,73.43,-0.2188,-0.048,0.1707,1152.5131,0.112988,29.369,-1605.8344365581,-1614.313965675,-1622.610889673,-1502.988221494
CC(C#N)C1=NON=N1,3.7277,63.22,-0.3381,-0.0891,0.249,1135.0673,0.088395,27.365,-1313.491798656,-1320.089428282,-1327.199732761,-1224.297669396
OC12COC1CC2C=O,2.1048,68.05,-0.2486,-0.0338,0.2148,1022.6284,0.134048,30.934,-1663.4347426861,-1673.2740838061,-1682.756372305,-1548.0069721721
CCC(CCO)OC=O,3.2178,76.56,-0.2705,0.0067,0.2771,1670.3064,0.179532,37.795,-1951.1532667671,-1962.9127854271,-1974.7676854551,-1811.5287492131
C1C2C3OC3C3(CO3)C12,3.2445,70.82,-0.2537,0.0543,0.308,946.3304,0.136932,27.71,-1701.9637952861,-1712.824093549,-1722.307009557,-1585.283516808
N=C1OC23CC12OCC3,3.2458,68.99,-0.2495,0.0134,0.2629,906.7381,0.125279,27.586,-1591.0534620631,-1600.927943687,-1609.81786369,-1480.908062311
CCC(C)(C)C#CC#C,1.2942,102.17,-0.2383,-0.0063,0.232,1765.1709,0.178683,40.531,-2065.1189413111,-2076.8797149891,-2088.734615017,-1925.265382972
OCC1C2NC2CC1=O,4.7845,71.19,-0.2449,-0.0271,0.2178,1112.6568,0.148996,30.557,-1751.553949029,-1762.608775082,-1772.684687095,-1628.858369277
CC1CC=C(C=O)C1O,3.5509,79.84,-0.2552,-0.0665,0.1886,1180.3138,0.15908,32.939,-1881.169698033,-1892.6047945401,-1903.2730750491,-1752.5579634291
CC(COC=N)NC=O,2.9808,76.61,-0.2536,0.0096,0.2632,1660.8636,0.157744,35.157,-1779.4661768581,-1789.8225853941,-1800.4914934121,-1653.1674404281
Cc1nc(=O)c(no1)N,2.0556,68.55,-0.2488,-0.0582,0.1907,1097.7331,0.100228,29.981,-1415.476443863,-1422.670207039,-1430.3741350321,-1319.553535596
C(C(=O)C(=N)N)C(=O)N,5.1222,69.45,-0.2441,-0.0706,0.1735,1394.0211,0.12353,34.228,-1565.937414338,-1574.204217904,-1583.093510398,-1457.840831471
CC1CC2OC12CC=O,2.7923,75.92,-0.2472,-0.0273,0.2199,1246.8208,0.156797,33.09,-1847.1963607731,-1858.390493824,-1869.059401842,-1719.451216098
C(c1nc(no1)C#N)O,3.7138,62.98,-0.3067,-0.0804,0.2264,1266.6668,0.077547,26.762,-1275.194296877,-1280.964869641,-1287.482805624,-1192.435899921
O=CC1COCCCO1,3.0695,72.4,-0.2461,-0.0312,0.215,1261.5223,0.15901,31.699,-1808.2807626291,-1819.740331987,-1830.408612496,-1679.74746665
C1CN1C2COC2,1.4721,60.2,-0.2335,0.0778,0.3113,728.5229,0.137546,23.988,-1459.595346635,-1469.662473522,-1478.553648543,-1354.558497652
O=C1CC2OC(C#C)C12,1.7625,70.85,-0.2503,-0.0353,0.215,1009.5983,0.110602,29.325,-1573.412929055,-1581.857317668,-1590.154241666,-1471.2155582971
CNC(CC#N)C#C,4.5038,70.97,-0.2446,0.0215,0.2661,1101.482,0.12909,31.79,-1567.777898235,-1576.31515818,-1585.205705692,-1462.043886753
c1conc1CC2CC2,2.844,77.33,-0.2606,-0.0055,0.2551,1388.5268,0.148714,29.638,-1791.0725833221,-1802.0778361641,-1812.153120668,-1669.4538090141
CCC1(C)CC(=O)C1C,2.8987,85.85,-0.234,-0.0121,0.2219,1306.4016,0.202974,38.925,-2178.770861355,-2192.6846184121,-2205.724882941,-2024.7632100121
OC12CCC1C1CC2O1,1.6839,73.07,-0.2363,0.0795,0.3158,928.048,0.161448,29.399,-1837.35890218,-1849.9247699051,-1860.593677923,-1707.158314788
C1NC11C2NC1C21CN1,0.7668,77.27,-0.2336,0.0686,0.3022,1056.2902,0.149447,29.514,-1658.530132342,-1669.9620913041,-1680.038003317,-1535.030713561
CCC12CC1C1CC21C,0.5053,89.03,-0.1991,0.0912,0.2903,1229.9191,0.205075,36.328,-2177.394734118,-2192.0953874611,-2205.136279499,-2022.6058340701
N#CC12COC1C1CC21,3.2781,72.23,-0.2709,0.0063,0.2772,981.2858,0.125523,27.691,-1643.360102267,-1653.1831281531,-1662.073048156,-1533.527201997
CNc1coc(n1)OC,2.0003,72.72,-0.1869,0.0404,0.2273,1442.6146,0.13587,32.128,-1649.3779135771,-1658.791176086,-1668.2740920941,-1534.06497721
c1c[nH]c(=O)[nH]c1=O,4.1467,58.65,-0.2516,-0.0413,0.2103,827.2666,0.087163,23.303,-1303.3989439,-1310.198003915,-1316.715939898,-1221.591850588
ON=C1COC1CC#C,1.6081,75.81,-0.2501,-0.0107,0.2393,1467.9467,0.121268,32.822,-1558.703490586,-1567.1855297391,-1576.075449742,-1450.643303241
CC1OC2CC3C1C23C,1.601,81.82,-0.231,0.0908,0.3218,1065.1893,0.18343,32.519,-2028.5270089941,-2042.086850975,-2053.941123494,-1886.071798341
CCCC(C)CC(N)=O,3.2864,86.78,-0.2432,0.0351,0.2782,1981.0624,0.21492,41.509,-2210.2743231911,-2224.1447821271,-2237.778042661,-2051.7548821381
O=CC1COC(=O)CN1,2.6387,66.13,-0.2354,-0.0503,0.1851,1237.2299,0.124468,29.513,-1591.3370961311,-1600.372598222,-1609.262518225,-1482.458009541
CC12C3C4CC1CC4N23,1.6791,80.09,-0.2219,0.0996,0.3215,893.8919,0.174618,28.287,-1965.7961892821,-1979.4721204281,-1990.734024451,-1828.8730979731
CN=C1OCCC=C1,2.9043,76.63,-0.2345,-0.0262,0.2084,997.5099,0.143328,27.938,-1664.028993709,-1674.354026795,-1683.836942803,-1550.538970987
CCC1=CCCCC1O,1.3438,88.26,-0.2315,0.0272,0.2587,1344.2816,0.20666,36.571,-2178.9321311681,-2193.3905660371,-2206.431458075,-2024.4149425171
CCC12OC3C1C(=O)C23,1.6713,71.99,-0.2303,-0.0041,0.2262,1092.4557,0.134282,30.092,-1692.3911454911,-1702.553026237,-1712.035942245,-1576.77951484
COC1(CCC1C)C#C,0.8219,85.32,-0.2507,0.0404,0.2911,1200.6964,0.179607,37.581,-2006.2617346561,-2018.6004441231,-2030.455344151,-1865.324468274
CCCC#CCC(=O)C,3.0817,89.18,-0.2349,-0.0124,0.2226,2204.6675,0.178759,38.549,-2041.9669967561,-2053.5257125361,-2065.380612564,-1904.0016129981
N#CCC1C2C3CC2N13,5.5029,77.17,-0.2466,0.0339,0.2805,1239.0649,0.137034,28.04,-1684.928180954,-1695.4577819741,-1704.940070473,-1568.978322952
c1cc([nH]c1O)O,0.4363,51.65,-0.1637,0.0726,0.2363,700.6426,0.09023,25.03,-1214.5436695001,-1220.934221156,-1227.452784648,-1135.410392037
CC#CC(CO)C#C,1.6603,75.47,-0.2483,0.0331,0.2814,1335.3057,0.127253,33.183,-1596.5855814071,-1604.7137054841,-1613.604252996,-1492.8144180771
Cc1nc(on1)C(=O)N,4.555,65.54,-0.2752,-0.0628,0.2124,1233.0349,0.100905,29.408,-1429.702072893,-1436.9177988841,-1444.621726877,-1333.696960947
CCCC1CC(O)CO1,1.7395,82.37,-0.2406,0.0705,0.3111,1524.9604,0.20547,36.668,-2119.7335596171,-2133.9227931251,-2146.963057654,-1965.8030918811
CC12CN1C1C2OC1=N,2.9087,73.55,-0.2452,0.0051,0.2503,1032.825,0.136172,29.47,-1650.770983557,-1661.163160106,-1670.645448605,-1534.206166735
CC(CO)C#CCC=O,1.8151,82.59,-0.2475,-0.0281,0.2193,2141.8418,0.155318,37.162,-1848.6082560231,-1858.565568835,-1869.233849344,-1723.530652107
CN1C2C3NC3C12C=O,3.0279,74.7,-0.2177,-0.0286,0.1891,1045.3558,0.134389,30.798,-1622.485387873,-1632.482233752,-1641.96514976,-1506.496624313
CC1=CC2CC2C1C#C,0.5601,86.68,-0.2238,0.0199,0.2436,1123.2349,0.158798,33.192,-1945.268487365,-1956.8435183791,-1967.512426397,-1816.8337102991
COC(C1CN1)C(N)=O,1.345,72.24,-0.2362,0.0173,0.2535,1218.0125,0.159054,34.959,-1756.8074543771,-1767.572371272,-1778.24127929,-1628.704002063
CCc1conc1C#C,3.2993,78.65,-0.2607,-0.0349,0.2258,1177.5656,0.123374,31.118,-1656.081592224,-1664.971512227,-1673.860804721,-1547.677529947
CC1COC(=N)CCO1,2.5186,77.48,-0.2541,0.0269,0.281,1247.0097,0.171918,32.951,-1884.3015954521,-1896.662895243,-1907.924799266,-1748.743336218
CC1OC11CC(C)C=C1,1.8472,85.94,-0.2377,0.0113,0.249,1333.2381,0.181775,34.556,-2042.480299118,-2055.469107909,-2067.323380428,-1901.222375637
CC12C3CC1CCOC23,1.4768,81.28,-0.2213,0.0832,0.3044,1017.6089,0.184962,31.348,-2024.3521916171,-2038.1812349591,-2050.036134987,-1881.6233870401
CC12CC3CC1N23,1.6544,63.69,-0.2367,0.0929,0.3297,625.3227,0.138325,23.365,-1520.4894475041,-1531.0221860691,-1539.91336109,-1414.4454465761
CC(C(=O)N)(C(=O)N)O,5.3304,65.1,-0.2324,0.0079,0.2403,1097.8973,0.134253,36.501,-1627.0875388791,-1635.9856164991,-1645.4685325071,-1512.2571569331
CN(C=O)c1cnc[nH]1,3.7176,72.99,-0.2337,0.0075,0.2412,1251.7426,0.125766,29.601,-1612.678677221,-1621.616915417,-1630.50683542,-1504.091382316
O=CC1CC2(CN12)C=O,1.791,71.28,-0.2562,-0.0515,0.2047,1201.7727,0.122409,29.758,-1603.8477430641,-1612.841202052,-1621.730494546,-1495.3024912621
C#CCOCC#CC=O,3.5625,81.44,-0.2707,-0.0653,0.2053,2299.9492,0.107854,33.216,-1558.7210608381,-1565.698960918,-1573.995257407,-1459.2088010911
CC1OC11C(C)OC1=O,4.6268,69.17,-0.2673,-0.012,0.2553,1136.8183,0.133847,31.931,-1692.3101968301,-1701.9299098001,-1711.412825808,-1576.8855638611
OCCC1=CCC(O)C1,2.0261,81.41,-0.2378,0.0215,0.2592,1650.7288,0.182234,35.556,-1991.6294797941,-2004.2549608741,-2016.109860902,-1850.8076750681
OCCC1C2OC1C2O,3.0534,72.24,-0.2401,0.0612,0.3013,1495.2366,0.157783,33.454,-1755.6886058301,-1766.9053292051,-1777.5742372231,-1627.4602792251
Cc1c[nH]c2c1C=CC2,1.9707,86.02,-0.1787,0.0125,0.1912,1121.0456,0.149881,30.486,-1882.356945061,-1893.492092266,-1903.568004279,-1759.804437361
CC1CC1N1CC1C#C,0.8031,87.42,-0.2291,0.0345,0.2636,1368.6782,0.168968,35.405,-1927.131594738,-1939.029165378,-1950.291069401,-1792.7254420281
OC1C2NC2C1(O)C#C,3.7487,70.6,-0.2362,0.0285,0.2646,1025.8444,0.12255,32.666,-1566.418086232,-1575.2960835641,-1584.186003567,-1457.478758778
CCOC(C)COC,0.1862,76.84,-0.2479,0.0897,0.3376,1599.1812,0.197011,36.549,-1954.7470108101,-1967.594002567,-1980.042526109,-1810.565522898
CCC1CC(CO1)C#C,0.8334,85.61,-0.2511,0.0517,0.3028,1564.4695,0.182009,35.387,-2026.344532692,-2039.0327646721,-2050.887037191,-1885.8189122141
CCC1CC(C1)C#C,0.9084,82.14,-0.2528,0.0514,0.3042,1318.8194,0.176002,33.064,-1917.250838024,-1929.478478398,-1940.74100993,-1784.987628549
CC1NC(C#C)C11CO1,0.8746,78.39,-0.2419,0.0301,0.272,1178.4884,0.145606,33.635,-1749.519564851,-1759.92429158,-1770.000203593,-1627.7263430411
C1OC11COC2CC12,2.1561,63.65,-0.234,0.0786,0.3126,813.3726,0.131126,25.675,-1560.210767204,-1570.3437825361,-1579.234330048,-1452.372090536
O=CC1CC2=CC=CN12,3.0027,77.05,-0.204,-0.038,0.166,1072.8511,0.125169,27.799,-1678.7227444531,-1688.2194656591,-1697.109385662,-1569.947196848
CC1OC1COCC#C,2.6845,79.93,-0.2579,0.0295,0.2874,1936.8872,0.155181,35.679,-1815.9602177711,-1826.4264403821,-1837.0953484,-1689.401692615
C1OC1C12CCCC1O2,0.572,74.74,-0.2578,0.0776,0.3355,1160.6447,0.160065,30.251,-1846.4050719241,-1858.376061117,-1869.044969135,-1717.414321884
COC=NCCC(C)O,2.4778,85.31,-0.2427,0.0248,0.2675,2393.7701,0.190781,39.242,-1996.6288439971,-2009.000811441,-2021.448707474,-1850.827755356
CC1C2OCCCOC12,1.7101,79.09,-0.233,0.0801,0.3131,1114.161,0.183716,32.629,-1973.9199207961,-1987.3285331081,-1999.182805627,-1831.5776617631
c1cc2n(c1)CCO2,2.9176,67.1,-0.1811,0.0515,0.2326,793.3102,0.122294,23.795,-1542.574626759,-1552.064445366,-1560.361996873,-1441.150974598
CC1CCC2COC12C,1.6142,84.22,-0.24,0.076,0.3159,1100.2074,0.206582,34.995,-2173.414444531,-2188.3108806821,-2201.351145211,-2018.0400785861
NC1C2CC3N2C13C#N,4.1619,73.76,-0.2596,-0.0014,0.2582,1012.5428,0.126502,28.828,-1595.783624905,-1605.3437245201,-1614.233644523,-1485.854088249
COC12CCC1C2O,0.8877,68.08,-0.2392,0.0745,0.3136,926.3647,0.152863,30.498,-1680.865060179,-1691.7328885501,-1701.809428072,-1560.817568407
CCC#CC1CC1CC,0.1344,97.8,-0.224,0.0541,0.2782,2060.2769,0.204287,38.759,-2200.072281869,-2213.7187200921,-2226.75961213,-2047.7676899521
O=CC12CC3OCC1C23,1.5302,72.84,-0.2482,-0.0321,0.2161,1034.9908,0.136941,27.783,-1725.4181991791,-1736.0375339861,-1745.520449994,-1609.1815695641
C1CC12C(=O)CN=CO2,1.9069,70.76,-0.239,-0.0336,0.2054,1013.0216,0.124397,28.755,-1633.227086935,-1642.5706959451,-1651.460615948,-1524.867577797
NC1=CC(=N)N=C(F)O1,4.9189,66.44,-0.2223,-0.0142,0.208,1083.721,0.090183,27.856,-1345.120762292,-1352.057874287,-1359.168806275,-1254.921363614
CC(C)(CCO)O,0.1324,63.64,-0.2573,0.0644,0.3217,969.783,0.168637,33.548,-1687.82978257,-1698.923514181,-1709.593677217,-1564.020374343
NC1C2OC(N)=NC12,2.5745,60.63,-0.2229,0.0464,0.2693,783.3351,0.121277,27.175,-1422.2384808471,-1431.112085616,-1439.409637123,-1320.808553596
c1c(ncnn1)C(=N)N,4.7062,72.75,-0.2422,-0.0849,0.1573,1110.3736,0.103333,27.723,-1416.969915283,-1424.738476703,-1432.442404696,-1320.048012688
COC1(C)CCC2OC12,2.6716,77.44,-0.2483,0.0824,0.3308,1135.6666,0.181712,34.37,-1978.1775693611,-1991.2165788721,-2003.0714789,-1836.219345836
CC(C)N1CC2(C1)CO2,2.2693,84.33,-0.2151,0.0779,0.293,1488.0991,0.192332,35.898,-2023.141726756,-2036.748631912,-2049.196527945,-1874.9868518561
C1CC1C2=CNC(=O)C2,3.5055,80.95,-0.1998,0.0016,0.2015,1351.3841,0.148507,31.258,-1824.000490588,-1834.843846108,-1844.919130612,-1702.032821276
CC(C)(C(=O)N)N1CC1,3.2564,78.83,-0.2291,0.0407,0.2698,1178.9155,0.180903,37.983,-1944.9315150321,-1957.2633219001,-1969.118221928,-1803.5556198591
CC(C)C1CCCO1,1.4708,77.86,-0.2375,0.0811,0.3186,1095.0834,0.200641,33.081,-2025.736476471,-2039.6590186541,-2052.106914687,-1880.3250709191
CC1CC(=O)OC1C=O,5.6147,68.33,-0.2672,-0.0469,0.2203,1093.5368,0.135004,30.793,-1720.6020676041,-1730.401875657,-1739.884791665,-1605.24332308
OC12CC1(CC#N)OC2,3.1297,68.83,-0.2443,0.029,0.2733,1118.2728,0.122782,31.304,-1601.1889874311,-1610.0575721281,-1618.947492131,-1492.51760632
CC(=O)OC1CC(O)C1,2.286,72.7,-0.2639,0.014,0.2779,1569.4343,0.157093,34.393,-1827.4492800521,-1838.26251514,-1848.931423158,-1700.4100830021
CCC(C)(C)C(O)C#N,3.3636,82.03,-0.294,0.0131,0.3071,1346.7668,0.191136,40.534,-2064.200895644,-2076.8188466161,-2089.266742649,-1916.9828916811
Cc1c(c[nH]c1N)C#C,2.2071,85.54,-0.1971,0.0204,0.2174,1237.3172,0.135392,34.728,-1747.520321177,-1756.606651497,-1766.089567505,-1633.614259988
O=C1NCC2COC12,5.0866,60.48,-0.2318,0.0128,0.2446,791.9777,0.12159,24.269,-1485.074722071,-1494.325459749,-1502.622383747,-1383.896425929
CCCC1CN=CO1,1.8693,71.77,-0.2453,0.0262,0.2715,1240.4698,0.166488,29.554,-1791.9517234311,-1803.6685714791,-1814.338107006,-1665.845632264
CC1C2N3CC2(C3)N1C,1.7214,84.34,-0.2029,0.0465,0.2495,1073.3904,0.182441,33.212,-1877.146737834,-1890.6218661001,-1902.476138619,-1734.3602024291
CC1(C)NC1(C)C#N,3.1847,73.36,-0.2608,0.0187,0.2795,963.3178,0.151945,33.295,-1718.584626169,-1728.8563209901,-1738.932233003,-1598.859046514
OC1C=CC2CC1C2=O,2.7795,72.8,-0.2338,-0.0176,0.2162,951.4286,0.13733,29.327,-1740.4853177781,-1750.9778957671,-1760.460811775,-1624.1947223891
CCCN(C)C(=O)CC,3.2962,87.91,-0.2302,0.0381,0.2683,1749.4614,0.215278,40.474,-2203.395569533,-2217.39717785,-2231.031065893,-2044.398594131
CC1CCCC1,0.0756,63.03,-0.3044,0.0828,0.3872,641.8924,0.168121,24.306,-1656.550968956,-1668.399593894,-1678.477388434,-1540.98640148
c1ccnccocc1,1.895,82.45,-0.2143,-0.0412,0.1731,1021.2444,0.125193,28.85,-1661.5597457941,-1670.9817934291,-1679.871085923,-1552.3606296141
NC(C#N)C1=NC=NN1,4.4014,66.83,-0.2745,-0.0114,0.2631,1153.346,0.10442,27.754,-1420.79960271,-1428.384931502,-1436.088859495,-1324.381589842
c1cc(ncc1CO)O,1.4441,75.31,-0.2307,-0.0244,0.2063,1316.672,0.12632,29.609,-1665.869477606,-1675.162258387,-1684.05217839,-1556.771390375
Cc1c(n[nH]c(=O)n1)N,5.7391,72.62,-0.2226,-0.0692,0.1533,1115.2857,0.11403,30.232,-1493.376038632,-1501.680492738,-1509.9774167361,-1390.024051314
CC(C)C1(CCC1)C#C,0.5846,91.06,-0.2529,0.0542,0.3071,1243.8844,0.20379,39.001,-2194.5721654841,-2208.6346421741,-2221.675534212,-2040.4358747961
Cc1cncc(c1F)N,2.2345,76.34,-0.215,-0.0098,0.2053,1104.3514,0.12496,30.879,-1650.043073117,-1659.119990802,-1668.009283296,-1540.815091523
OCC1CC2CC1(O)C2,1.6983,77.83,-0.2553,0.0745,0.3298,1166.4464,0.1837,33.928,-1977.6523443281,-1990.9724778711,-2002.82675039,-1835.3627960511
N=C1OCCC1CC#C,3.2682,78.25,-0.2534,0.0252,0.2786,1225.7423,0.147823,32.215,-1792.735482172,-1803.284535971,-1813.360447984,-1671.124237972
CC12C3CC1(CO)CN23,3.1025,78.81,-0.2263,0.0673,0.2936,1064.2396,0.1707,33.172,-1885.3507905001,-1897.7045601831,-1908.966464206,-1749.8220241891
CC1OC11CCC2CC12,1.6755,82.22,-0.2503,0.0852,0.3355,1189.8218,0.183354,32.807,-2033.142965198,-2046.631271153,-2058.486171181,-1890.955073379
Cc1ccncc(=O)c1,4.2929,84.93,-0.2363,-0.0838,0.1525,1156.8816,0.125063,29.375,-1699.1456523671,-1708.375682248,-1717.265602251,-1590.3795173971
CC(O)C1CCC2CC12,1.5385,84.67,-0.2535,0.0732,0.3267,1312.6521,0.20678,35.759,-2167.281171565,-2182.030143101,-2195.071035139,-2012.327864159
CC1C2CC1(CC=O)O2,3.1374,76.59,-0.2414,-0.0248,0.2166,1302.6995,0.15685,32.783,-1826.3003110731,-1837.5891979831,-1848.2581060011,-1698.5181433671
CC1C2OC3C1(C)C23O,0.9018,74.85,-0.2225,0.0668,0.2893,1046.7925,0.157624,33.438,-1819.952430029,-1831.428314621,-1842.097222639,-1690.910224251
Cc1cc2c(o1)nno2,4.9498,69.35,-0.2406,-0.0547,0.1859,1049.6502,0.089334,25.929,-1376.3644354021,-1383.5387457991,-1390.6496777871,-1286.0953832251
Cc1c(cco1)NC,1.5618,72.46,-0.1776,0.0295,0.207,1009.5462,0.14224,29.905,-1664.917546453,-1674.776340352,-1684.259883869,-1552.159199225
CC(C)(O)C1NC1C#N,5.7281,76.46,-0.2652,0.0118,0.2769,1181.4923,0.15746,36.04,-1809.241478908,-1820.09612959,-1830.765037608,-1680.783484009
CC1OCC=C1CC=O,2.5656,79.06,-0.2355,-0.0341,0.2014,1303.7711,0.157376,32.973,-1872.437910298,-1883.482696207,-1894.151604225,-1745.1251193241
CCC1(O)CC2OC12C,1.6563,78.18,-0.2449,0.0632,0.3081,1176.0532,0.179545,37.024,-1970.4730138591,-1983.015036242,-1994.86993627,-1828.928946274
C1OC11CC2C3CC2C13,1.8017,79.33,-0.254,0.0962,0.3502,1029.3257,0.161452,27.92,-1876.91706954,-1889.634166934,-1900.302447443,-1747.0377667561
CCC(C)(O)C#CCO,1.3455,84.65,-0.2575,0.0303,0.2877,1858.3076,0.178529,40.698,-1967.3059759361,-1978.726012227,-1990.580912255,-1828.274454387
OC12CC(=O)C1CC=C2,3.1028,73.11,-0.2384,-0.0203,0.2181,1003.0527,0.135735,30.254,-1748.169165483,-1758.486668461,-1767.969584469,-1632.112630951
CC12CC3CC1OC3C2,1.4822,80.11,-0.2384,0.093,0.3313,932.0284,0.18667,29.324,-2040.0995299721,-2054.5755350931,-2066.429807612,-1896.6089294691
C1C2COC3CC3C12,1.397,70.23,-0.2365,0.0824,0.3189,787.7382,0.156595,26.277,-1745.433226243,-1757.4908116781,-1767.566723691,-1624.106871129
N=C1CC2CC2(O1)C#N,3.4591,71.98,-0.272,0.0008,0.2728,1081.9489,0.113556,28.253,-1573.969529538,-1582.6498615351,-1590.946785533,-1471.024168052
CC1(C)OC2C1CC2=O,3.7864,75.66,-0.2315,-0.0319,0.1996,1128.9508,0.157087,33.22,-1856.0260399121,-1867.4874917971,-1878.156399815,-1727.3226889941
O=C1CC2CC1C(=O)N2,5.0019,68.33,-0.2465,-0.0341,0.2123,934.9893,0.127013,27.339,-1666.2466105151,-1676.2001582731,-1685.090078276,-1556.0610501871
CC1CC(O1)=NCC#N,6.0614,76.65,-0.2723,0.0044,0.2767,1512.5721,0.13523,31.684,-1697.9345599971,-1707.4099458971,-1716.8928619051,-1583.812635712
CNC1C(C)OC1=N,2.9064,69.88,-0.2299,0.0258,0.2557,995.7073,0.153791,30.793,-1657.716880678,-1668.388298732,-1678.464838254,-1537.695116775
CC1C2COCC1C2C,1.4788,84.81,-0.2396,0.0822,0.3218,1120.2915,0.207294,34.324,-2159.919863486,-2174.867127866,-2187.908019904,-2004.6973547191
c1cc-2cconc2c1,2.367,82.02,-0.2035,-0.0724,0.1311,958.9917,0.103575,24.886,-1550.7962496771,-1559.4257534451,-1567.129681438,-1453.6427962611
O=CC12CC3CC1C2C3,3.4104,79.82,-0.2422,-0.0117,0.2306,1034.97,0.162234,28.399,-1933.655178302,-1946.189670577,-1956.858578595,-1804.048841933
CCC(C)C(C)(C)C,0.0397,88.01,-0.2933,0.0754,0.3687,1243.3438,0.244084,41.335,-2327.648626623,-2343.9211900111,-2358.741697573,-2156.172379738
CC12OC3C1OC23CO,1.6623,68.05,-0.2421,0.0482,0.2903,1056.2069,0.133157,31.435,-1613.8627867041,-1623.7510735261,-1633.233989534,-1498.1369494151
CNC1=C(N)ON=N1,4.826,65.72,-0.2251,-0.0571,0.168,977.2387,0.105748,30.403,-1311.33065766,-1318.218196444,-1325.922751946,-1217.96986864
C1CC2C3CCC2C1C3,0.0908,86.73,-0.2756,0.0791,0.3546,990.7654,0.212239,29.42,-2240.5986956161,-2256.8612188601,-2269.901483389,-2084.0195123911
OCC1(NCC1=O)C=O,1.3976,66.75,-0.2557,-0.0628,0.1929,1055.6772,0.12276,31.451,-1569.557513759,-1578.303106692,-1587.193026695,-1460.631991503
CC1C(=O)CC(C)=C1C,2.8972,86.24,-0.2329,-0.0124,0.2204,1284.2939,0.180327,36.512,-2072.7074076481,-2085.144008519,-2096.998908547,-1931.942078732
CC1CC(O1)C#C,1.7829,63.48,-0.2522,0.026,0.2782,851.7717,0.12356,26.488,-1455.9758747231,-1464.723350183,-1473.021529199,-1358.160399312
OCCOC(C=O)C#N,2.2653,67.07,-0.2839,-0.0663,0.2176,1538.0447,0.120751,33.363,-1567.7214224251,-1575.614230627,-1584.503523121,-1461.126468595
ON=C1C=CCC1C#N,4.355,76.96,-0.2411,-0.0481,0.193,1165.0799,0.113131,29.631,-1556.044107444,-1564.2939682671,-1572.590892265,-1453.8925448431
CNc1c(nco1)OC,1.1722,73.61,-0.185,0.0131,0.1982,1256.8074,0.135927,31.742,-1643.306764002,-1652.646607958,-1662.129523966,-1528.788881538
CC1C(C)C11COC1,2.0284,75.09,-0.2378,0.0704,0.3082,1013.4072,0.176189,31.811,-1867.3745401771,-1879.7006994641,-1890.963230996,-1734.619991155
Cc1c2c([nH]n1)NCC2,2.9923,78.99,-0.1869,0.0468,0.2337,1131.4897,0.151302,30.155,-1765.607640593,-1776.6266986331,-1786.701983137,-1642.713140488
CC1C2CC3C2C13C#C,0.9047,86.94,-0.2302,0.0427,0.2729,1083.9116,0.158937,32.361,-1916.1407746031,-1927.9737118161,-1938.642619834,-1787.3238445561
CC1=CC2(C)CC2C1O,1.4932,84.72,-0.2232,0.017,0.2402,1209.6889,0.181785,35.764,-2042.7425978801,-2055.6234751231,-2067.478375151,-1900.9807846721
O=C1OC2CC2C2OC12,4.501,64.67,-0.2658,-0.0152,0.2506,932.57,0.113768,26.365,-1557.5269112111,-1566.6402244181,-1574.9371484161,-1454.1297432451
CC(C)C1NC1C1CO1,2.4747,83.04,-0.2464,0.0722,0.3186,1510.4396,0.192856,36.408,-2023.3720225591,-2036.720394007,-2049.16829004,-1875.999651382
CC12CC3CC1(C=O)C23,3.5351,81.7,-0.2404,-0.016,0.2244,1085.5593,0.158981,31.345,-1894.1767045851,-1906.0165443971,-1916.685452415,-1765.2323902111
N#CC12C3OC1COC23,2.4437,66.34,-0.2508,0.0013,0.2521,941.732,0.102289,25.397,-1473.394269545,-1481.725079029,-1489.428379513,-1376.51001749
O=C1CC2(CN2)C11CC1,2.4952,77.77,-0.2381,-0.0225,0.2156,1086.4273,0.147067,31.384,-1779.637486815,-1790.507825222,-1800.583737235,-1657.406891232
CC1OC2CN3C1C23C,0.8725,78.04,-0.2257,0.0864,0.3121,1040.7025,0.17158,31.813,-1902.859546618,-1915.582919102,-1926.844823125,-1766.746569428
CC(C)C(O)CNC=O,3.5995,80.63,-0.2469,0.0351,0.2819,1739.4432,0.19229,39.119,-2020.9285025131,-2033.5985367321,-2046.0458052561,-1874.34428264
CC(C)(CC=O)CC#C,2.3176,85.17,-0.25,-0.0274,0.2226,1509.1382,0.177797,39.317,-2027.8580844,-2039.7111019011,-2051.566001929,-1888.1683059101
Cc1c(oc(n1)N)N,2.6026,65.04,-0.1953,0.0367,0.232,949.2501,0.119853,29.562,-1453.9998488821,-1462.337560965,-1470.634484963,-1352.984077571
O=COCC1OC1C=O,2.1853,64.77,-0.2793,-0.0603,0.2191,1568.0562,0.109168,30.34,-1506.2594259111,-1513.906878094,-1522.203802092,-1405.427514737
OC(C=O)C1NC1C#C,4.1534,72.91,-0.2411,-0.0276,0.2136,1265.2756,0.121153,33.187,-1581.84978756,-1590.271585849,-1599.161505852,-1473.908199416
CC(O)CC1COCO1,2.5984,74.9,-0.2506,0.0685,0.3191,1550.4789,0.181779,34.927,-1935.0356981021,-1947.6015658271,-1959.4558383461,-1794.5502382001
CC1(C)CC1CC1CC1,0.1545,93.76,-0.2519,0.0888,0.3407,1708.8755,0.227731,39.305,-2330.63745199,-2346.3590624761,-2360.585946524,-2163.935921086
CC1CN2CC12C#C,1.7911,75.68,-0.2322,0.0194,0.2515,927.8233,0.141368,29.889,-1654.09489873,-1664.332708065,-1673.816251582,-1540.485649298
C#CCC(=O)OC1CC1,1.6457,75.0,-0.2587,0.0082,0.2669,1418.581,0.132875,33.321,-1723.162304324,-1732.34527103,-1741.828187038,-1610.2866129131
OCC12NC1CNC2=O,4.8632,68.59,-0.2428,0.0143,0.2571,1050.2766,0.138264,30.111,-1646.3803030841,-1656.5578715551,-1666.040787563,-1529.925300337
CC1C(O)C1CO,3.1278,59.99,-0.2484,0.0595,0.3079,791.7343,0.147716,29.262,-1546.1219351361,-1556.189062023,-1565.673233049,-1434.940518025
CC1C2C3CC(C23)C1=O,2.9919,77.61,-0.2307,-0.0091,0.2216,981.7086,0.160919,29.825,-1914.836810901,-1927.0625687481,-1937.731476766,-1785.47645806
CC1C2(N)COC12C#N,5.804,75.39,-0.2391,-0.0028,0.2363,1086.2994,0.135373,32.813,-1667.1100628991,-1676.717225689,-1686.200141697,-1551.394265754
C(COC=O)C=O,2.2795,53.02,-0.2693,-0.0434,0.2258,1159.1455,0.099152,24.716,-1275.6166104341,-1282.2845210681,-1289.396708074,-1192.0531194311
CCN(C)C(=N)C=O,3.5651,72.1,-0.2278,-0.0671,0.1607,1119.191,0.15236,32.397,-1667.110690408,-1677.247470794,-1687.323382807,-1547.977479249
N=C1OC=CN=C1C#C,2.219,81.29,-0.2295,-0.0833,0.1462,1053.5623,0.089208,27.821,-1427.090380435,-1434.004274597,-1441.115206585,-1337.48523278
OCC(O)C(C#C)C#C,1.9236,76.12,-0.26,0.0255,0.2854,1363.1331,0.131744,37.135,-1681.726630036,-1690.438964992,-1699.921881,-1567.740247695
OCCC(O)C(O)C=O,3.8436,69.18,-0.2596,-0.029,0.2305,1544.1813,0.156603,36.275,-1760.6415343671,-1771.216943544,-1781.885851562,-1632.932157705
O=C1COC1C1COC1,1.6673,68.95,-0.252,-0.0396,0.2123,1254.65,0.134854,29.298,-1662.3692324041,-1672.234928902,-1681.71784491,-1547.68192251
CC1(NC1C=O)C#C,2.7937,70.49,-0.2481,-0.0389,0.2092,1036.9637,0.115927,30.452,-1493.980957308,-1502.0187200891,-1510.316271596,-1394.240284285
CC12C(O)C1(O)CC2O,2.4049,71.97,-0.2361,0.0534,0.2896,1119.0749,0.156775,36.139,-1784.5872778071,-1795.5184845871,-1806.1873926051,-1655.892712015
Cc1c(c(no1)O)NC,1.9682,71.74,-0.2322,0.0047,0.2369,1175.5494,0.135451,32.765,-1633.7410168061,-1643.116001266,-1652.598917274,-1518.574290036
O=C1C2CC3C4C3C1C24,3.2688,74.02,-0.2232,-0.0103,0.2129,873.8436,0.138844,25.785,-1775.142639848,-1786.435291812,-1795.91820782,-1658.2703436161
CC(C)OC(C)C(C)O,1.9647,85.9,-0.2438,0.0716,0.3154,1610.0103,0.224446,43.531,-2242.3845862301,-2257.082729537,-2271.309613585,-2076.330017105
CN1C(C#C)C1(C)C,1.0407,79.14,-0.2196,0.0362,0.2557,992.0557,0.161925,35.067,-1792.582369976,-1803.531147008,-1814.200682535,-1666.58232783
CC1CC(C#N)C1O,3.6356,69.13,-0.2777,0.0213,0.299,997.0788,0.141967,30.244,-1656.010056198,-1665.962348938,-1675.445892455,-1542.6800482711
Cc1c(cno1)COC,3.9748,76.06,-0.2482,-0.0055,0.2427,1425.7486,0.146302,32.158,-1743.6805936061,-1753.8230215731,-1763.898933586,-1623.0438708831
CC1(C2(O1)CC(=O)C2)C,2.693,76.56,-0.2439,-0.0277,0.2162,1286.7448,0.15504,35.079,-1862.733483613,-1873.748776599,-1884.417684617,-1734.682742055
CCC(=O)N(C)CCO,2.4607,80.48,-0.2287,0.0391,0.2678,1558.382,0.192174,39.052,-2017.9641499971,-2030.444676498,-2042.892572531,-1871.6208935801
OCC1CC2CCOC12,0.8494,77.52,-0.242,0.0771,0.3191,1215.9128,0.184241,32.353,-1980.2853720921,-1993.6431561751,-2005.498056203,-1838.39429203
CC1C=CC2=CC=CN12,1.8878,86.96,-0.1839,-0.0091,0.1747,1044.6639,0.150426,29.242,-1885.5371606731,-1896.9716296711,-1907.047541684,-1762.6922337791
CNC(C#N)(C#N)C#N,3.9021,67.53,-0.3004,-0.058,0.2424,1076.144,0.087665,31.653,-1383.818614813,-1389.552164546,-1396.662469025,-1295.166653329
CN(C=O)C(=N)COC,0.7598,77.23,-0.2594,-0.0217,0.2376,1590.5922,0.157554,35.171,-1766.812457873,-1777.324488641,-1787.993396659,-1639.2913339111
CC12CCCC1C2C#N,4.3073,83.04,-0.2762,0.0324,0.3087,1097.5814,0.172599,32.65,-1997.0354698291,-2009.5103487491,-2020.772252772,-1861.5983198321
CC#CC12CC1C=CC2,0.1199,91.42,-0.2191,0.0181,0.2373,1434.7359,0.159175,32.711,-1951.5178494961,-1962.8851750311,-1973.55345554,-1824.6468248581
CC(=O)C(O)COC=N,1.7393,71.35,-0.2659,-0.033,0.2329,1447.7864,0.14463,34.897,-1706.9619044711,-1716.633073179,-1726.708985192,-1586.4946091781
CC1CC(O)C1CO,2.6988,70.1,-0.2533,0.0579,0.3112,1040.8963,0.176935,33.056,-1827.8006850921,-1840.1174317441,-1851.379963276,-1694.6439028011
O=C1CCN2CC1C2,1.7166,67.14,-0.2227,-0.0121,0.2105,796.7938,0.144788,25.605,-1645.440922111,-1656.4606076601,-1665.944151177,-1531.112547365
CC12CC1C1C2CC1=O,3.1064,79.19,-0.2264,-0.0207,0.2057,1100.4491,0.158698,31.454,-1894.4710063061,-1906.4012074141,-1917.070115432,-1765.4074652221
CC(O)C1=C(C)C=NO1,2.4963,74.64,-0.2501,-0.0119,0.2382,1209.4058,0.146406,33.344,-1751.7290240401,-1761.885257205,-1771.961169218,-1630.4453395381
CC(CO)C1COC1C,2.32,81.42,-0.2405,0.071,0.3115,1459.7864,0.204071,38.195,-2099.4888642591,-2113.3411254341,-2126.3820174721,-1945.71088121
COCCCC(C)C#C,0.8667,89.98,-0.2532,0.0568,0.31,2267.9145,0.202369,40.285,-2139.5728841611,-2152.8070489711,-2165.847941009,-1987.294020113
CCCCCC(O)CO,2.3937,86.65,-0.2548,0.0621,0.317,2556.4377,0.227023,41.492,-2241.8788139761,-2256.8235683201,-2271.050452368,-2075.9786120651
COC12CCC1CC2,0.9448,74.4,-0.2365,0.0835,0.32,941.726,0.176996,30.421,-1867.254685958,-1879.944800465,-1891.206704488,-1734.756788117
CCC12CCC(=O)C1O2,3.2963,75.63,-0.2384,-0.0267,0.2117,1249.6892,0.15868,32.332,-1875.7329600571,-1887.2345725181,-1897.902853027,-1747.2316670371
CC1C=CCCC1=O,2.6597,73.35,-0.2344,-0.0118,0.2226,924.7665,0.154584,29.107,-1788.282050799,-1799.4284931661,-1809.505032688,-1668.3876712231
CC1(CC1)C(CO)C#C,1.5327,83.92,-0.2544,0.0496,0.304,1253.5256,0.179998,38.448,-2007.2343736061,-2019.5009195381,-2031.355819566,-1866.4420618031
O=C1OC2C1C=CC2=O,4.0292,64.22,-0.2635,-0.0822,0.1813,970.0027,0.090454,24.869,-1464.7497055611,-1472.1492916891,-1479.260223677,-1374.7950353931
CC1CNC(=O)C(=O)N1,7.1307,70.94,-0.2421,-0.0331,0.209,1182.3105,0.13766,31.34,-1683.2326516361,-1693.080150373,-1702.563066381,-1567.280911107
CC12C3C1C1(C)N3C21C,1.905,82.98,-0.2009,0.0787,0.2796,1067.9824,0.168686,34.198,-1915.902948692,-1928.1218039401,-1939.383707963,-1780.4601511141
CC1CC(=O)NC(N)=N1,2.6308,75.81,-0.236,-0.0023,0.2337,1214.6587,0.149482,32.732,-1747.465100385,-1758.134008403,-1768.2099204161,-1624.6377437431
CC1(C)OC11CC=CC1,1.7191,83.57,-0.2413,0.0266,0.2679,1213.5095,0.181089,34.976,-2044.311997889,-2057.298924153,-2069.153196672,-1902.668783882
OCC1C2CC1(O)C2=O,1.2235,68.76,-0.2457,-0.0013,0.2444,1111.9396,0.135066,32.06,-1656.0822197331,-1665.8224144311,-1675.305330439,-1540.5854232291
OC1CC(O)(C=C1)C#C,2.4555,76.01,-0.2535,-0.0119,0.2415,1131.5072,0.134493,33.729,-1714.6664599731,-1724.32570601,-1733.808622018,-1599.246847076
CC1(CN=CN1)C#N,3.8381,65.73,-0.2452,0.0096,0.2547,856.1798,0.120157,27.406,-1493.957111966,-1502.660034287,-1510.957585794,-1392.975226141
c1c(ncc(=O)[nH]1)N,4.6165,66.35,-0.1974,-0.058,0.1395,892.798,0.098081,25.436,-1336.410309863,-1343.781030577,-1350.892590074,-1248.036962375
CN1C2C3OCC1C23C,1.0708,78.4,-0.1919,0.092,0.2839,1007.1861,0.171541,31.62,-1895.697158892,-1908.45567188,-1919.717575903,-1759.508880622
CC1OCC(O)C11CO1,1.5942,70.49,-0.244,0.0531,0.2972,1091.3269,0.158157,33.296,-1795.1702170921,-1806.4672616191,-1817.1355421281,-1666.9789135181
CC1=CC2C3CC1(C)N23,1.7411,83.0,-0.2055,0.0133,0.2188,1003.4524,0.171553,32.044,-1962.0349003361,-1974.8398489901,-1986.101753013,-1825.9683588121
Cc1cccn1CCO,1.9776,82.45,-0.193,0.0462,0.2392,1387.9141,0.171159,34.573,-1946.695442831,-1958.513319828,-1969.775223851,-1812.322548098
CC(=O)c1c(n[nH]n1)N,1.9326,70.92,-0.2231,-0.047,0.1761,1109.7474,0.113917,30.357,-1489.023636208,-1497.129169961,-1505.4260939591,-1386.146673203
O=CC1C2CC1C21CO1,1.36,74.6,-0.251,-0.0295,0.2216,1211.9016,0.135319,29.148,-1687.916378812,-1698.2533345691,-1707.735623068,-1572.1183779881
CC1CC2OC2C1=O,2.9368,63.81,-0.2401,-0.0311,0.209,814.8815,0.13078,26.834,-1593.9883216561,-1603.7454590971,-1612.636006609,-1486.6535347151
O=C1C2C3OC1(C#C)C23,3.3724,69.22,-0.2358,-0.0196,0.2161,933.3907,0.087192,27.426,-1425.4845849041,-1432.6086945811,-1439.719626569,-1335.836766637
CC1C(C#N)C1(O)C#N,1.98,72.27,-0.2986,-0.0197,0.2789,1148.1173,0.110916,32.592,-1570.410925999,-1578.0037848991,-1586.3007088971,-1468.5266822321
CCc1c2n(nn1)CC2,4.8859,79.97,-0.2392,0.0119,0.2511,1231.8372,0.149255,29.695,-1735.561254655,-1746.4290830261,-1756.50436753,-1613.6964968191
N#CCC1NC1C1CC1,4.7404,81.49,-0.2594,0.0373,0.2967,1613.1282,0.159642,32.802,-1849.082025318,-1860.318828981,-1870.987736999,-1721.493757893
O=CC1CC2CN2C1=O,2.676,68.83,-0.2583,-0.0438,0.2145,1006.6591,0.124415,28.391,-1634.4864974981,-1643.8803072281,-1652.769599722,-1525.4480236221
CC1CN=COC1C=O,3.8002,72.09,-0.2495,-0.039,0.2105,1049.6884,0.147624,31.109,-1762.2216020291,-1772.9011777,-1782.977089713,-1640.023636914
c1c2c([nH]n1)[nH]nn2,4.5115,57.08,-0.25,-0.0243,0.2257,696.51,0.07628,20.81,-1113.325212782,-1119.675603862,-1125.601171349,-1037.12804993
Cc1cc(no1)C=O,5.4638,63.12,-0.2657,-0.0713,0.1944,1029.0066,0.094545,25.225,-1354.5930106471,-1361.558360547,-1368.6699200441,-1267.4803287401
C1CC11OC2C3CC2C13,1.3275,79.68,-0.2218,0.0969,0.3187,1020.098,0.161038,28.341,-1874.842524786,-1887.542051928,-1898.210959946,-1744.913021282
CC1OC1(C)CCCO,2.6387,83.26,-0.255,0.0794,0.3344,1895.3268,0.202431,39.861,-2104.7059740851,-2118.0913685641,-2131.132260602,-1951.775755695
O=CCN1CC1C1CN1,2.555,78.0,-0.2368,-0.0262,0.2106,1604.7176,0.157912,32.722,-1774.546506298,-1785.6609457061,-1796.329853724,-1646.9456886931
C1CC12CCO2,1.6374,53.44,-0.224,0.0811,0.3051,524.6466,0.119866,20.986,-1313.7911204491,-1322.672882835,-1330.378693355,-1223.606154478
c1(c(oc(n1)N)N)N,1.7704,61.72,-0.1744,0.044,0.2184,917.2344,0.10947,29.086,-1335.576350402,-1343.243882873,-1350.948438375,-1240.592195599
CC(=O)C(=O)C#C,0.3006,54.54,-0.2548,-0.1036,0.1512,756.6609,0.074554,25.448,-1178.739888487,-1183.733605109,-1189.659800105,-1107.912320148
CCNc1cocc1C,1.8854,82.84,-0.1873,0.0369,0.2243,1488.3468,0.170855,34.779,-1943.2698712001,-1955.096533323,-1966.358437346,-1808.784652356
CC1COC11C2CC1C2,1.6227,82.37,-0.2348,0.085,0.3197,1089.35,0.183393,31.669,-1998.935567081,-2012.59079043,-2024.445690458,-1856.793483419
O=C1OCC1CC#N,5.8748,57.96,-0.2906,-0.0116,0.2791,978.8583,0.095833,25.068,-1371.0224512851,-1378.016666599,-1385.128226096,-1284.123122438
CC(C)CN=COC,2.7115,80.48,-0.2468,0.0232,0.2701,1623.2417,0.185914,35.572,-1902.917277446,-1915.0947171,-1926.949617128,-1765.120693609
CC1CCOCCC=C1,0.8969,88.17,-0.233,0.0195,0.2525,1265.2238,0.207358,35.158,-2167.0602883971,-2181.919074008,-2194.959966046,-2011.810796743
COC12CC1(C)CC2,0.7573,76.07,-0.2384,0.0964,0.3349,992.8107,0.175896,32.171,-1867.698334821,-1880.084107463,-1891.346638995,-1734.778123423
OCC1=CC2CC1(O)C2,1.5713,76.78,-0.2155,0.0223,0.2378,1152.6383,0.158783,33.093,-1835.2548645031,-1846.7608695271,-1857.429777545,-1706.5703388551
OC1C(O)C1CC#N,6.0849,61.63,-0.2568,0.0319,0.2887,1059.4118,0.11797,29.409,-1464.208165294,-1472.404687852,-1480.702239359,-1364.56852122
C1OC2C3CC=CC1C23,1.2876,78.43,-0.2329,0.0286,0.2614,913.8505,0.163138,27.694,-1911.8931661821,-1924.6058710131,-1935.274779031,-1782.0270410871
CC(OC1CC1O)C=O,2.4408,72.71,-0.2394,-0.0353,0.2042,1433.4791,0.155173,35.643,-1793.2531770971,-1803.8700018681,-1814.5382823771,-1666.0596128331
N#CC12CN3C1CC23,2.3837,66.49,-0.263,0.0092,0.2722,785.4155,0.108671,23.532,-1409.722813842,-1418.368005335,-1426.072560837,-1314.890516217
Cc1cn2c(o1)ncn2,4.049,69.83,-0.2388,-0.0056,0.2332,1040.8528,0.103733,25.285,-1471.237521112,-1479.469184174,-1487.172484658,-1374.03763203
CC1C2C3CC(O)C1N23,1.9179,76.65,-0.2309,0.0605,0.2914,987.9506,0.172941,31.484,-1904.1358999241,-1916.9615563751,-1928.223460398,-1767.9413465641
CCN1C2COCC12,0.6698,71.34,-0.2207,0.0873,0.308,926.8253,0.166646,28.74,-1758.742692133,-1770.8454582161,-1781.514366234,-1631.728595443
O=CNCC1CO1,2.4315,55.7,-0.2553,0.0268,0.2822,960.07,0.1133,24.551,-1323.941078524,-1331.842044343,-1339.547227354,-1232.839949413
CC1OC2C3OC3C12,2.6737,63.15,-0.2458,0.0543,0.3,752.2733,0.130369,25.672,-1538.825887993,-1548.971453505,-1557.862001017,-1430.847904327
CC1(COC1=N)NC=O,1.1058,70.26,-0.2622,0.0069,0.2691,1130.345,0.135444,32.198,-1654.11999909,-1663.635545566,-1673.1184615741,-1538.6156724781
CC(O)C1=NOC(C)=N1,2.9237,70.65,-0.2716,-0.0232,0.2484,1322.502,0.134494,32.484,-1648.7278142531,-1658.014319944,-1667.496608443,-1533.8397014791
CCC12N(C)C3C1CC23,1.0058,86.48,-0.2075,0.0882,0.2958,1134.0912,0.193697,34.074,-2046.280493622,-2060.3812483611,-2072.829144394,-1897.654359463
NC(C#N)C1OCC1O,7.2695,68.46,-0.2519,0.0305,0.2824,1184.3341,0.135881,32.819,-1621.340811457,-1630.737131223,-1640.219419722,-1506.031640144
CC12CC1CC2(O)C#N,3.0394,76.17,-0.2704,0.0144,0.2848,1050.518,0.146453,33.558,-1792.9287549441,-1803.4037626811,-1813.479674694,-1670.7351823921
COC12CC1CCCC2,1.0078,85.32,-0.2403,0.0845,0.3249,1255.2497,0.207302,34.754,-2161.8745540211,-2176.787305406,-2189.828197444,-2006.6696155061
CCOC1CC1C,0.9115,68.75,-0.24,0.093,0.3331,1007.1546,0.170037,30.171,-1728.298465489,-1739.891694264,-1750.5618573,-1604.593223756
CC1NC(=O)N2CC12C,5.0267,75.64,-0.2507,0.0358,0.2865,1094.927,0.15959,33.085,-1834.7472097221,-1846.190463846,-1856.859371864,-1705.598954923
CC12OCC1CCC=C2,1.9287,83.17,-0.2376,0.0155,0.2532,1080.0442,0.18411,32.341,-2041.0276157831,-2054.60251798,-2066.457418008,-1898.741205051
CC(=O)C1OC2C(O)C12,4.2494,68.29,-0.2333,-0.035,0.1983,1066.8601,0.133831,31.442,-1661.9657441171,-1671.7467269001,-1681.2296429081,-1546.670378002
CC(C)c1[nH]nc(n1)O,3.5976,73.55,-0.229,0.0171,0.2461,1326.85,0.148801,32.779,-1730.3673626621,-1740.8229176201,-1750.8988296331,-1608.254738771
C1OC2CC=CCC=C12,1.9029,83.12,-0.2331,0.0146,0.2477,1130.0773,0.161201,29.827,-1904.3178775341,-1916.443233941,-1927.112141959,-1775.20413573
CC1CC2(O)CCCC12,1.2025,84.18,-0.247,0.0779,0.3248,1142.8284,0.206817,35.443,-2171.126546717,-2186.055613336,-2199.096505374,-2015.780418677
c1ccncc(=O)c1,3.8241,72.55,-0.2404,-0.089,0.1514,833.4632,0.09751,23.456,-1418.710625249,-1426.288423933,-1433.39998343,-1331.1530394611
CC1OC2C1C2N1CC1,1.1174,79.51,-0.2114,0.0769,0.2883,1225.1169,0.170365,32.225,-1874.0317831581,-1886.497876952,-1897.759780975,-1739.1411935001
CCC12C(C)C3C1OC23,1.992,81.79,-0.2267,0.0751,0.3018,1150.8993,0.181238,33.601,-1985.628611227,-1998.8320280961,-2010.686300615,-1843.8586404021
C#CC12CCC3CC1N23,2.0151,81.88,-0.233,0.0374,0.2704,1035.0087,0.149091,29.813,-1813.45080928,-1824.8651979901,-1834.941110003,-1690.5318363241
C1CNC=C1C(=O)C#N,7.6247,79.85,-0.2227,-0.0717,0.151,1240.1746,0.113877,29.296,-1587.959842693,-1596.1017719681,-1604.398068457,-1485.9061714961
C(C#N)C(=O)CC(=O)N,6.9039,67.68,-0.2734,-0.0442,0.2293,1410.4349,0.110698,32.729,-1554.248176686,-1561.596934585,-1569.893858583,-1453.449523489
CC1(O)CC=C2CCC12,1.2768,84.5,-0.2235,0.0223,0.2458,1109.4422,0.18255,34.245,-2029.6835080811,-2043.046312236,-2054.901212264,-1887.386429696
CC12C3CC11CCN2C31,1.456,82.23,-0.213,0.086,0.2989,913.8913,0.172759,29.743,-1917.8701894071,-1931.1878129141,-1942.449716937,-1781.2903455211
CC1OC2CC12N1CC1,2.2182,79.22,-0.2275,0.0828,0.3104,1174.2344,0.169912,32.878,-1875.7900633761,-1888.213486558,-1899.475390581,-1740.5543437681
CC1=NC(=N)C=NC=N1,2.295,76.9,-0.2425,-0.0819,0.1606,1020.9684,0.113525,28.563,-1524.25073645,-1532.725873004,-1541.022797002,-1421.032408549
Cc1c(noc1C#N)C,4.8891,76.25,-0.274,-0.062,0.212,1193.3284,0.111876,30.313,-1579.0536074561,-1586.997243887,-1595.294167885,-1476.910829981
CCCCCC(C)C#C,0.7963,96.66,-0.2562,0.0589,0.3152,2392.2244,0.226223,42.047,-2330.570308527,-2345.4623521151,-2359.688608654,-2165.126933168
CC1(C)OC1(C=O)C#N,3.3538,71.67,-0.2826,-0.0687,0.2139,1120.3922,0.12005,33.744,-1627.6817899021,-1635.945455923,-1644.835375926,-1519.29341535
C#CC#CCC1CN1,1.8663,83.23,-0.2446,-0.0149,0.2297,1510.6245,0.117799,29.588,-1523.7368065791,-1531.9151313761,-1540.212055374,-1424.5025333191
O=CC1=CC2COC1O2,4.1703,68.09,-0.2577,-0.073,0.1846,999.6323,0.113722,26.069,-1558.1563027381,-1567.2150226621,-1575.51194666,-1454.9153845131
CC(C#N)C(CO)C#N,5.1785,73.02,-0.2998,0.0035,0.3033,1334.537,0.134654,34.565,-1703.2081456331,-1712.1012031811,-1721.584119189,-1588.894831103
O=C1OC2C3CN(C3)C12,4.5335,66.96,-0.2521,-0.006,0.2461,905.764,0.127647,25.002,-1609.7419351011,-1620.148544357,-1629.03846436,-1499.070055298
COC12CC1N(C)C2=O,3.0544,73.83,-0.2293,0.009,0.2383,1176.5326,0.145971,32.806,-1733.5563634001,-1743.80358537,-1753.879497383,-1611.828402526
CC1(C)CC(C)(O)C=C1,1.2129,87.49,-0.2438,0.0156,0.2595,1244.1668,0.203693,39.269,-2179.011197302,-2193.1916456841,-2206.232537722,-2024.2103745831
CC1C(O)CCC11CO1,1.6205,77.42,-0.2546,0.065,0.3196,1173.4372,0.182129,34.903,-1982.704419287,-1995.6223195611,-2007.477219589,-1841.150311558
CCC(CC=O)C#CC,2.9086,89.29,-0.2432,-0.0238,0.2194,1825.2845,0.17842,38.538,-2035.11836353,-2046.5917380861,-2058.446010605,-1897.146077173
CC12CC1C(=O)C21CN1,4.787,77.46,-0.2315,-0.0139,0.2176,1046.3494,0.147008,31.786,-1777.268012831,-1788.0567750681,-1798.132687081,-1654.8817950161
CC(=O)N1C2CCCC12,3.4201,78.79,-0.2379,0.0174,0.2553,1066.9148,0.171856,32.097,-1942.907170998,-1955.301101257,-1966.562377771,-1807.788168064
O=C1CC2CC2(C1)C#N,2.8633,73.71,-0.2628,-0.0386,0.2241,1136.6308,0.124964,29.171,-1700.4125930381,-1709.844680817,-1718.73460082,-1591.2285370741
CCC(O)C1COC1=N,1.676,76.09,-0.2679,0.0201,0.288,1331.4274,0.170425,34.728,-1877.0287661421,-1888.8642133911,-1900.126117414,-1742.283758572
c1c(n(c(=O)[nH]1)C=O)N,7.3657,66.57,-0.2032,-0.0205,0.1827,1058.852,0.101602,30.019,-1442.048939977,-1449.296668927,-1457.00059692,-1345.692422991
CC1CC2CN1C2C=O,2.5576,78.87,-0.2391,-0.0278,0.2113,1158.9856,0.171726,31.441,-1909.4076030331,-1922.076382234,-1933.338286257,-1773.7978880611
CC(C#C)C1(O)COC1,0.8999,76.57,-0.2541,0.0472,0.3013,1184.9698,0.1561,36.031,-1824.2157261751,-1834.9994683401,-1845.668376358,-1696.2911139261
COC(C=O)C1(C)CC1,1.8134,79.57,-0.2396,-0.031,0.2087,1282.3735,0.178833,37.203,-1977.020442765,-1989.138896573,-2000.993796601,-1836.6818199691
CC(O)C1CC1(C)CO,2.1427,82.69,-0.2549,0.0716,0.3265,1522.0744,0.202547,40.859,-2102.7682262931,-2116.1806036591,-2129.221495697,-1949.233716736
C1C2(N1CCO)COC2,2.1686,76.52,-0.247,0.0617,0.3086,1467.7603,0.170372,33.185,-1833.619576049,-1845.731754767,-1856.99365879,-1698.786717219
O=C1CC(=CN1)C1CN1,2.2793,77.59,-0.2081,-0.0095,0.1986,1321.3196,0.137434,30.185,-1700.3969053131,-1710.464659709,-1719.947575717,-1584.725661307
C1OC2C3NC3CNC12,3.1371,73.29,-0.2187,0.0581,0.2767,966.5579,0.163627,28.549,-1778.7050084411,-1791.174867289,-1801.843147798,-1648.634942921
CCOC(=N)C(C)O,1.8674,69.41,-0.2595,0.0334,0.2929,1270.9314,0.163541,34.218,-1734.0583706,-1744.879763305,-1755.549298832,-1608.534607785
CC1(O)C2C3OC2(C)C13,2.5315,75.08,-0.2241,0.0679,0.292,1049.6075,0.156553,33.701,-1809.2339488001,-1820.812117359,-1831.481025377,-1679.947014512
C1CC1CO,1.3201,46.01,-0.2601,0.079,0.339,468.6229,0.1143,20.059,-1174.141502535,-1182.112121853,-1189.225563877,-1092.752957726
CC12C3NC1=NCC23N,3.6329,77.61,-0.2187,-0.0468,0.1719,955.6134,0.147347,31.982,-1664.305097669,-1675.251364665,-1685.327276678,-1541.049779889
OC1C(=O)CC1(O)C#C,1.5339,68.19,-0.2562,-0.0402,0.216,1101.122,0.108604,33.563,-1534.6040074411,-1542.2282417911,-1550.5251657891,-1432.704075949
CC1CC(O)CCO1,1.6539,71.56,-0.2477,0.0792,0.3269,1056.625,0.177837,31.566,-1847.033208433,-1859.707007706,-1870.968911729,-1713.3744189421
COCCC(=O)C(=N)N,2.0709,75.46,-0.2492,-0.0536,0.1956,1839.2425,0.156936,36.541,-1773.0022066491,-1783.2739014701,-1793.942809488,-1646.001287648
CC1N2CC=CC2C1=O,2.4423,76.81,-0.225,-0.0249,0.2001,1014.6818,0.148255,30.005,-1801.099549633,-1812.224029185,-1822.299941198,-1678.510646411
CCC12CC(CO1)C2C,1.3842,85.12,-0.2331,0.0849,0.3181,1175.1845,0.206325,35.185,-2160.416850614,-2175.2442607751,-2188.285152813,-2005.2828206161
OC1C[NH2+]C1CC([O-])=O,6.4496,68.63,-0.2462,0.0305,0.2767,1326.6476,0.148155,31.928,-1706.0225234981,-1716.5245141221,-1726.600426135,-1584.504778139
[NH3+]C1(COC1)C([O-])=O,4.5571,56.55,-0.2581,0.0042,0.2623,868.7804,0.119352,27.537,-1426.1560195341,-1434.7052021501,-1443.0027536571,-1325.694966179
CC(=O)CC1CCC1=O,3.2226,76.7,-0.243,-0.0269,0.2161,1333.3361,0.156552,33.946,-1882.9380183951,-1893.8215344911,-1904.489815,-1756.2194784441
OC12C3C1C1=CC2CC31,2.7397,74.89,-0.193,-0.0105,0.1825,821.9849,0.136563,28.046,-1705.5575393291,-1716.5483594641,-1726.031275472,-1588.6714378991
O=COC1C2C3NC3C12,5.7802,68.43,-0.2246,0.0273,0.2519,1046.049,0.123963,28.364,-1570.5188575471,-1580.09276236,-1588.982682363,-1460.9626887461
CC1OC11CN(C)C1C,1.0747,84.05,-0.217,0.0821,0.2991,1338.0173,0.191616,36.89,-2029.9721622211,-2043.290413237,-2055.73830927,-1882.008050057
CC(=O)C(=O)NCC#C,0.8743,73.55,-0.245,-0.0656,0.1794,1538.3629,0.120914,34.369,-1633.7516844591,-1641.685908255,-1650.575828258,-1526.964712875
CC1C23COC12COC3,1.2286,74.18,-0.2342,0.0508,0.285,997.9466,0.160507,30.177,-1826.282113312,-1838.384251886,-1849.0525323951,-1696.6506765831
CC1COCC(O)C=C1,2.1562,80.4,-0.2474,0.0104,0.2578,1152.716,0.183478,34.365,-1984.9477639621,-1997.974223293,-2009.829123321,-1843.2192087311
C#Cc1c(coc1N)N,0.395,78.38,-0.1769,0.0192,0.1962,1130.3585,0.112389,33.565,-1560.935540099,-1568.746772131,-1577.043696129,-1458.452652746
CC12CC(C1)(C=C2)C#C,0.8951,87.58,-0.2295,0.0088,0.2383,1162.4796,0.158328,33.376,-1927.4472317651,-1939.2054954071,-1949.874403425,-1798.5662958001
CC12CCC=C3CN1C23,1.4116,85.18,-0.2235,-0.0091,0.2144,993.9043,0.172319,31.066,-1927.800519332,-1940.9104373601,-1952.171713874,-1791.3650025161
COC12CC3CC1C23O,1.8907,75.69,-0.2238,0.0719,0.2957,1081.052,0.158486,32.428,-1814.5100444721,-1826.1340211881,-1836.802929206,-1685.571377679
CC1=CCOC2CCC12,1.2583,85.02,-0.2309,0.0256,0.2565,1146.1237,0.183895,32.263,-2039.947672794,-2053.4654716721,-2065.319744191,-1897.7585259571
CC1(NC1C1CN1)C#N,2.1701,77.99,-0.2532,0.0101,0.2633,1289.2938,0.148308,32.537,-1729.779386729,-1740.2355691961,-1750.311481209,-1607.617817136
CCCOCCCCO,0.5279,88.24,-0.2487,0.0799,0.3286,3051.7035,0.226366,41.091,-2234.2765424411,-2248.930132609,-2263.157016657,-2069.138763965
Cc1ccc(c(c1)F)O,0.9863,76.08,-0.2164,-0.0024,0.214,1205.558,0.123897,30.679,-1703.3336474331,-1712.4319004241,-1721.3218204271,-1595.243967165
C1OC23CCN=C2NC13,3.1256,73.93,-0.2273,0.0109,0.2382,958.9895,0.138251,27.679,-1657.478427258,-1668.2464816981,-1677.729397706,-1540.52831991
CC(C#N)N1CC1,4.2945,61.87,-0.2583,0.0265,0.2848,799.3726,0.12467,26.125,-1428.194168766,-1436.940389208,-1445.238568224,-1329.9011590061
O=CC1CC2(CO2)C1,2.0578,66.74,-0.2542,-0.0277,0.2265,1121.4801,0.129096,27.499,-1570.402768382,-1579.905137169,-1588.795684681,-1463.745691161
O=C1CC2(CN2)CCN1,2.7975,75.85,-0.237,0.0303,0.2672,1138.8547,0.162432,30.937,-1829.574653035,-1841.4998340711,-1852.168742089,-1700.1195463351
OC(C#N)C1C2CC1O2,2.592,69.08,-0.2561,0.0023,0.2583,1194.8576,0.123638,29.885,-1576.197813997,-1585.3588178881,-1594.248737891,-1467.4078336851
OC1C2OC2C2CC1C2,2.2253,72.87,-0.2571,0.0775,0.3346,937.3717,0.162095,29.205,-1845.7386573661,-1858.256834407,-1868.925742425,-1715.654786648
OCCC1COC1=O,3.0567,60.61,-0.2719,0.0049,0.2768,1150.3114,0.13029,28.453,-1546.8868686071,-1555.997671778,-1564.88821929,-1440.545428413
CC12CN1C(=O)NC=C2,3.9725,75.13,-0.2179,-0.0068,0.2112,1030.5569,0.137196,30.464,-1706.488762685,-1716.6638211201,-1726.146737128,-1590.260918196
O=CC1C2NC(=O)C12,4.5462,58.57,-0.2495,-0.0486,0.2009,765.7881,0.09533,24.498,-1344.8785438181,-1352.204083884,-1359.315643381,-1257.2588346391
CC1C2NC(=O)NC12C,4.0003,75.21,-0.2275,0.0552,0.2827,1080.378,0.160004,33.661,-1842.0407468291,-1853.4149749631,-1864.083882981,-1712.855468999
CN1CC1CC1CN1C,1.5755,87.64,-0.2212,0.0831,0.3043,1618.0752,0.204787,36.865,-2071.348223154,-2085.5299265541,-2098.570191083,-1917.28472351
O=CCC1CC2(CO2)C1,1.6738,77.25,-0.2513,-0.0252,0.2261,1625.1508,0.157272,32.413,-1846.1866987921,-1857.4762132111,-1868.145121229,-1718.5934112951
CCC(C#C)C#CC#C,0.973,97.35,-0.2452,-0.0165,0.2287,1781.0194,0.131971,36.846,-1784.893502199,-1793.5845018491,-1803.067417857,-1671.5929871951
N=COC1C2OC(=O)C12,5.5654,64.0,-0.2786,-0.0181,0.2605,1112.7217,0.099934,27.509,-1433.4690094201,-1441.102028896,-1448.805956889,-1337.651522665
CC(O)C(C)=O,2.9304,49.94,-0.263,-0.0258,0.2371,606.3478,0.117268,25.252,-1302.524823863,-1310.434574808,-1318.140385328,-1213.146834466
[NH3+]CCC1=C([O-])OC=N1,4.299,70.66,-0.1911,0.0328,0.224,1183.4578,0.138286,29.782,-1660.6919008471,-1670.8751168991,-1680.3580329071,-1544.5286897851
CC1CC2C1CC2=NO,1.113,83.25,-0.2369,0.0095,0.2464,1302.3696,0.170326,33.671,-1886.1565120561,-1898.4249405151,-1909.686844538,-1751.2508621821
CC1C2OC3CC2C13,1.5207,70.73,-0.2382,0.09,0.3282,783.5634,0.155938,25.802,-1738.3448845791,-1750.4426305901,-1760.518542603,-1617.011626866
Cn1nc(nn1)C(=O)N,2.7304,65.95,-0.2588,-0.0405,0.2184,1220.6681,0.101955,28.863,-1369.100391218,-1376.306077065,-1384.009377549,-1272.906399063
CC1C2N=COC12C,1.7796,67.49,-0.2373,0.0183,0.2556,814.0724,0.142368,28.316,-1654.614476182,-1664.9909650061,-1674.473881014,-1540.648174129
C1CC1C2(CC2)CC#N,3.9554,83.02,-0.2635,0.0343,0.2978,1310.14,0.17083,33.953,-1969.911393304,-1982.0279645851,-1993.289868608,-1835.592464345
O=CN1N=NC=CC1=O,3.6118,65.34,-0.2763,-0.1148,0.1614,1007.4177,0.077534,25.48,-1282.091875805,-1288.28852718,-1294.806463163,-1198.5861156301
C1CN2C3C4OC3C24C1,1.7163,74.78,-0.2219,0.0619,0.2838,952.1414,0.149172,27.195,-1723.274628435,-1735.168434021,-1745.244346034,-1599.74006915
COCC1C2OCOC12,0.7327,71.93,-0.2461,0.0884,0.3345,1325.5203,0.158855,31.179,-1781.2232020581,-1792.659553583,-1803.3284616011,-1653.0526062811
CCC1(CC1)CC#C,0.5547,80.07,-0.2593,0.0528,0.3121,1089.3043,0.175129,34.286,-1915.332543011,-1927.3794607931,-1938.641992325,-1783.254448691
CC1(CCOC1)C,1.4972,66.33,-0.2434,0.075,0.3184,751.5983,0.17205,28.45,-1747.1287555611,-1759.232776662,-1769.902939698,-1622.7809446121
OC1CC(O)C2NC12,2.2552,62.48,-0.2465,0.0653,0.3118,883.7566,0.14414,28.363,-1586.5071593581,-1597.070645864,-1606.554189381,-1472.245300566
CC1N=C(N)NC1C#N,4.0122,74.35,-0.2314,0.0121,0.2434,1145.195,0.137966,32.254,-1664.795182198,-1674.498981374,-1683.981269873,-1548.871052065
C1CC1(CCO)NC=O,2.7756,75.72,-0.2498,0.0243,0.2741,1382.3618,0.169669,35.96,-1878.1162392391,-1889.6341669341,-1900.896070957,-1743.9981131601
Cc1c(c(on1)C)CO,1.9826,75.23,-0.2435,-0.0052,0.2383,1226.9371,0.146345,33.654,-1755.4300721221,-1765.485903847,-1775.56181586,-1634.0510062521
CC1C2C3C=CC1(O)C23,1.1255,78.47,-0.2243,0.0139,0.2382,949.9188,0.159174,31.929,-1894.351779596,-1906.2951583931,-1916.964066411,-1765.0535501461
COCC(=O)C(=O)N,0.6168,59.59,-0.2433,-0.0645,0.1788,1212.1309,0.116251,30.724,-1443.3949467821,-1451.041771456,-1459.339322963,-1344.114865365
CC(CC#C)OCC=O,2.9739,78.36,-0.2555,-0.0273,0.2281,1645.7592,0.153886,37.04,-1840.0063626511,-1850.1305928571,-1860.799500875,-1714.0577762431
O=CC12CC1CC(=O)C2,3.4902,73.71,-0.2511,-0.0298,0.2213,1143.4256,0.135373,29.972,-1760.0435182901,-1770.2028890001,-1779.685805008,-1644.4833433771
C1OC2COCCC1O2,1.4335,69.85,-0.2379,0.0754,0.3133,941.415,0.162761,28.274,-1812.4612275871,-1824.9053585661,-1835.5736390751,-1682.3823769411
CC1C2C3N1C2C31CN1,2.668,81.32,-0.2255,0.08,0.3055,1172.0269,0.159827,30.182,-1780.839794059,-1793.0235088031,-1803.692416821,-1651.0728153861
CC1=C2COC2C(O)C1,2.8581,78.93,-0.2266,0.0118,0.2385,1092.6813,0.158741,32.35,-1837.8056885881,-1849.340559026,-1860.009467044,-1708.9711882891
OC12CC1N(C=O)C2=N,3.7159,69.77,-0.2488,-0.0261,0.2227,1096.7757,0.111721,30.021,-1502.048840521,-1510.2591682771,-1518.5560922751,-1399.3513450901
CC(C)C1CC2CC1O2,1.5468,84.76,-0.242,0.0854,0.3273,1271.0992,0.206814,34.46,-2156.3813402351,-2171.3656276461,-2184.406519684,-2001.2385251111
Cn1c(ncn1)O,2.3546,51.14,-0.2387,0.0262,0.2649,619.975,0.092242,21.869,-1171.104358975,-1177.82811791,-1184.346681402,-1091.735138128
O=C1OC2C=CCC2=C1,5.3657,72.85,-0.2628,-0.0416,0.2211,1045.5088,0.114858,25.861,-1642.5587732741,-1651.784410592,-1660.08133459,-1539.236278879
Cn1cc(nc1O)OC,1.7199,72.6,-0.1785,0.0534,0.2319,1291.8217,0.135658,32.825,-1658.740975366,-1667.984810445,-1677.467726453,-1543.852235083
CCC1CC(C)C11CC1,0.1357,93.21,-0.2582,0.0863,0.3445,1428.3508,0.228267,38.566,-2333.747386594,-2349.6723099961,-2363.898566535,-2166.482980117
C(=O)c1c(nc([nH]1)N)O,6.5989,71.76,-0.2042,-0.0343,0.1699,1149.3978,0.102607,29.337,-1445.175189815,-1452.705925324,-1460.409853317,-1348.314783102
COC1OC(=O)N2CC12,4.594,65.14,-0.2776,0.0119,0.2895,1090.0318,0.124586,28.602,-1579.0147018981,-1588.302462607,-1597.1923826101,-1469.671886157
C#CCC(CO)(CO)O,1.0343,72.78,-0.2483,0.0422,0.2905,1275.5462,0.155834,38.6,-1781.3637640741,-1791.699464813,-1802.368372831,-1653.777379176
COCCC1CC1CO,0.7444,84.26,-0.251,0.078,0.329,2142.9261,0.203713,38.425,-2091.0507507361,-2104.5854923571,-2117.626384395,-1938.361495802
N#CC1OC2(CC2)C=C1,4.4224,76.52,-0.2407,-0.0132,0.2276,1147.7014,0.1241,29.492,-1672.671047657,-1682.016539194,-1690.906459197,-1563.734857748
CC1NC(=O)NCC1O,3.1325,72.01,-0.244,0.0491,0.2931,1130.8947,0.161279,33.546,-1798.801611675,-1810.144464359,-1820.813372377,-1669.734933046
CCC1(C)OC1C#CC,1.9427,89.72,-0.2413,0.0313,0.2726,1645.979,0.178763,38.518,-2020.238242613,-2032.0071739081,-2043.862073936,-1881.055491395
CC12CN1C1CC1OC2,1.2039,77.88,-0.2168,0.0818,0.2986,1022.8652,0.172107,31.62,-1894.611568322,-1907.566491627,-1918.82839565,-1758.1603637811
CC12OCC1CC21CN1,1.1736,78.55,-0.2322,0.0677,0.2999,1040.0197,0.170952,32.355,-1890.4047479861,-1902.9800283461,-1914.241932369,-1754.6971416101
CC(=NO)CC(=O)N,3.033,64.58,-0.2384,-0.0054,0.233,1107.8761,0.128252,32.585,-1489.1585506431,-1497.450454569,-1506.341002081,-1384.1348793491
OCC1C2CC1CC2,1.3302,74.48,-0.2606,0.078,0.3387,986.3883,0.179649,29.051,-1877.815662428,-1890.980173739,-1902.242705271,-1744.143695248
CC(C)C#CCC#N,4.0072,77.26,-0.2668,0.0207,0.2874,1512.6241,0.140287,32.505,-1698.972459883,-1708.1202860851,-1717.603829602,-1589.0956339831
OC1CC2C3COC3C12,3.1732,73.14,-0.2441,0.0502,0.2943,945.7873,0.161662,28.806,-1823.3378410841,-1835.8899036111,-1846.558811629,-1693.366921986
CCCC1OC1CO,2.0683,72.15,-0.2613,0.0798,0.341,1477.0401,0.1755,33.453,-1824.3192651601,-1836.152829882,-1847.415361414,-1692.59885097
CC#CC1OC1C=O,3.034,68.5,-0.2561,-0.0419,0.2142,1228.2437,0.103787,28.752,-1434.4755338561,-1441.5017521291,-1449.206307631,-1342.7694860691
CN1CC2(O)CCC12,0.9344,72.28,-0.2068,0.0721,0.2789,921.7915,0.164728,30.822,-1747.414899665,-1759.229639117,-1769.899174644,-1620.444101096
CCC1C=CC(=O)C1=O,5.0836,76.18,-0.2311,-0.0929,0.1382,1267.6784,0.135299,31.173,-1764.4166285111,-1774.1379979391,-1783.620913947,-1649.5605186961
CC1OCC2(NC12)C#N,2.7583,74.52,-0.2647,0.0072,0.2719,1161.4236,0.136954,30.305,-1685.863169364,-1695.934061305,-1705.416977313,-1569.7645917291
N#CC1C2CC1C21CO1,3.2627,74.24,-0.277,0.0215,0.2984,1148.543,0.124941,28.132,-1633.752311968,-1643.443560964,-1652.333480967,-1524.096996745
CC1CCNC1C#N,4.7669,71.29,-0.2365,0.0336,0.2701,949.1863,0.155592,29.657,-1727.631423422,-1738.5877305621,-1748.664270084,-1607.738926373
CC(CNC(N)=O)C#N,6.7995,73.48,-0.2665,0.0348,0.3013,1519.616,0.147477,35.867,-1741.289156807,-1750.9527954071,-1761.02870742,-1620.213177784
OC1CC2(O)C3NC2C13,1.8167,70.97,-0.2396,0.0702,0.3098,998.2722,0.1494,29.862,-1710.5418433161,-1722.002040183,-1732.077952196,-1587.08321262
C1C2OC3CCC=C1C23,1.222,80.51,-0.2327,0.0095,0.2423,941.148,0.162055,28.108,-1890.436123436,-1903.148200758,-1913.817108776,-1760.420651199
CC12CCC1(CCO)O2,0.9802,79.57,-0.2398,0.0788,0.3186,1459.7101,0.180369,36.146,-1968.6049195661,-1981.1036438281,-1992.958543856,-1827.7228739761
CC(=O)OC(=NC)C#N,2.8651,71.02,-0.2917,-0.0675,0.2242,1297.8467,0.108957,32.802,-1538.202771556,-1545.323743688,-1553.620667686,-1437.499499727
CCC1C2OC2(C)C1O,1.9072,78.44,-0.2452,0.0786,0.3238,1269.0717,0.180837,35.911,-1970.8200263361,-1983.522691023,-1995.377591051,-1829.274076224
CC(O)C(C)(CO)CO,3.4915,77.14,-0.2465,0.0512,0.2978,1260.7855,0.202957,41.951,-2054.8698368141,-2068.262133892,-2081.30302593,-1900.6651476451
CN(C)c1c(cno1)N,3.3458,77.79,-0.1928,0.0189,0.2117,1183.8986,0.147833,33.437,-1687.910731231,-1698.08327963,-1708.159191643,-1565.838267916
CCC(O)CC(=O)NC,3.5505,80.63,-0.2339,0.0385,0.2724,1738.0991,0.192463,39.094,-2026.9632565661,-2039.553597142,-2052.001493175,-1880.347661243
O=C1NCC=CC1C#C,3.9361,77.16,-0.2428,0.0025,0.2453,1105.7292,0.124843,30.71,-1678.522569082,-1687.5593261911,-1696.449246194,-1570.113486733
CCNC(=O)NC(=O)N,5.9997,72.42,-0.2507,0.0202,0.2709,1739.031,0.14703,36.049,-1700.26701095,-1709.7737723,-1719.849684313,-1579.6616636771
OC1(C2CN2)C2COC12,1.7517,71.79,-0.2285,0.0508,0.2793,1154.4899,0.147945,30.767,-1695.952886575,-1706.98135725,-1717.057269263,-1573.225931373
Cc1ncc(o1)CCO,2.1194,75.8,-0.227,0.0099,0.2369,1553.9209,0.147221,32.559,-1775.7494410511,-1785.918224396,-1795.994136409,-1654.643969105
OCC(C1CC1)N1CC1,1.4248,82.41,-0.235,0.08,0.3151,1354.7898,0.193674,35.975,-2016.9030322781,-2030.4258512281,-2042.873747261,-1869.1403505031
C#CC1=CCNCC1=O,3.1044,80.98,-0.2231,-0.0627,0.1604,1167.6172,0.124593,30.806,-1667.795930236,-1676.889163155,-1685.779083158,-1558.933786389
CC1(CCO)NC1C#C,2.7462,83.15,-0.2343,0.0449,0.2792,1445.0268,0.168403,37.641,-1887.3286988681,-1898.691004331,-1909.952908354,-1753.184217411
CC1NC(=O)C=CC=C1,4.0781,81.49,-0.2351,-0.057,0.1781,1087.2037,0.149781,31.279,-1829.03813284,-1839.957416949,-1850.032701453,-1706.620539575
O=C1C2CC3CC3C1O2,2.3979,70.39,-0.2514,-0.0214,0.2301,903.4396,0.137881,27.481,-1727.969023264,-1738.8399891801,-1748.322905188,-1611.259251863
CC(C)(C#C)C(=O)CO,2.9192,77.73,-0.2617,-0.0303,0.2314,1298.7649,0.154697,38.303,-1848.8511020061,-1859.1711150201,-1869.839395529,-1721.585374207
CC12CC(=CC1O2)C#N,4.2369,77.38,-0.2652,-0.0582,0.207,1216.8215,0.124145,29.926,-1685.2751934311,-1694.5403638161,-1703.430283819,-1576.0779597781
CN1C=C(N=N1)C1CN1,4.628,77.34,-0.2266,-0.0042,0.2224,1325.8987,0.138116,29.194,-1625.827500807,-1635.831249285,-1645.314165293,-1510.048325253
O=C1NCC(N1)C1CO1,4.7857,68.72,-0.2493,0.0571,0.3064,1242.8312,0.138145,29.538,-1653.051978772,-1663.182484068,-1672.665400076,-1537.131613693
C1C2CC3CC1C1C2N31,1.6317,78.7,-0.223,0.0869,0.31,821.7571,0.177523,25.711,-1987.162243223,-2001.4349354281,-2012.696839451,-1849.6543135261
CC1COCC2C(O)C12,1.9009,77.56,-0.2394,0.0622,0.3016,1080.0833,0.184084,33.518,-1977.5864558831,-1990.9178845881,-2002.772157107,-1835.158855626
C1CNC(=O)C(=C1)CO,2.4784,75.55,-0.2383,-0.0237,0.2147,1233.472,0.149127,32.1,-1778.4496122781,-1789.008078712,-1799.083990725,-1656.33510586
C#CC(OCC#N)C#N,3.9261,70.28,-0.3088,-0.0434,0.2653,1432.3032,0.086222,31.177,-1409.4366697381,-1415.205359975,-1422.316291963,-1321.77868251
CCNc1cnccn1,2.6043,85.16,-0.2108,-0.0317,0.1791,1448.2798,0.149769,30.884,-1787.874169949,-1798.563785764,-1808.639697777,-1665.9328560151
CCC(C)CC#C,0.744,73.38,-0.2584,0.0553,0.3136,1082.5284,0.169257,32.331,-1777.348961492,-1788.649143564,-1799.3193066,-1653.9750445111
C1C2C1C1C=CCCC21,0.3766,86.39,-0.2339,0.0284,0.2623,1056.3963,0.186124,30.132,-2080.850591941,-2095.0191176521,-2106.873390171,-1938.1249249091
OCC1CN2CC12C#C,2.6942,79.62,-0.2329,0.0182,0.2511,1249.9449,0.146288,33.512,-1744.001878214,-1754.397192308,-1764.473104321,-1622.3278831141
C1CC2OC2C=C1,1.7624,61.07,-0.2386,0.0027,0.2413,617.9869,0.127322,22.359,-1485.310665455,-1495.097923328,-1503.396102344,-1385.96657812
CCC1(C)OCC(C)=C1,1.6234,89.08,-0.2248,0.0248,0.2496,1382.291,0.203676,38.228,-2179.067673112,-2193.0743015011,-2206.115193539,-2025.0311563551
C1CC1C12CC(O1)C=C2,1.6617,79.1,-0.2311,0.002,0.2331,1084.8152,0.160078,30.066,-1873.116247527,-1885.3928336031,-1896.061741621,-1743.8531585811
CCN(C)C(=N)C#N,3.2969,73.09,-0.237,-0.039,0.1981,1066.9967,0.141739,31.759,-1612.4471264,-1621.807678153,-1631.29122167,-1499.7640802521
CC(O)C(=N[O-])C(N)=[NH2+],6.079,76.25,-0.1776,-0.0336,0.144,1212.9017,0.144719,36.527,-1629.8429308981,-1639.798988692,-1649.874900705,-1507.381412003
CCC(C)(C)OC,1.0638,70.74,-0.2456,0.0788,0.3244,886.066,0.191831,34.466,-1865.9168367701,-1878.626404056,-1890.482559102,-1729.188273251
CC1CCCOCC1=O,3.0608,78.64,-0.2321,-0.0247,0.2074,1201.5732,0.183203,33.891,-1998.4159896291,-2011.3483226101,-2023.203222638,-1857.0720974151
NC(C#C)C1=NON=N1,3.1981,64.92,-0.2675,-0.075,0.1925,1129.6795,0.088016,28.827,-1273.198190748,-1279.6514933041,-1286.762425292,-1184.019749213
CCC(OCC#C)C#C,1.0399,84.9,-0.2603,0.0197,0.2799,1573.0756,0.154518,37.901,-1862.1574303511,-1872.362609218,-1883.031517236,-1735.721896959
C1OC11CN2CC2C=C1,2.0809,77.9,-0.2263,-0.0023,0.2239,1030.0015,0.149234,29.137,-1774.935561878,-1786.423369141,-1796.498653645,-1651.7762529751
OCC(CCC#C)C=O,2.5545,78.51,-0.2528,-0.0263,0.2265,1729.0628,0.155361,37.024,-1842.2729251591,-1852.4705739181,-1863.139481936,-1715.968541148
O=C1NC=CC1CC#N,6.9757,70.87,-0.2348,-0.0236,0.2112,1172.2164,0.113461,29.358,-1599.534246198,-1607.789754602,-1616.0866786,-1497.385821142
CC1(CN(C1)C=O)C=O,4.2014,75.36,-0.2479,-0.0394,0.2084,1300.3453,0.145574,32.743,-1762.4073446931,-1772.4970619041,-1782.572346408,-1641.640727607
OC12CN3C4C(C14)C23,0.8041,62.6,-0.2177,0.0664,0.2841,671.2264,0.12027,23.831,-1459.936084022,-1469.740912147,-1478.037836145,-1357.8974730411
CC(=O)C(=N)N,1.9354,48.43,-0.2483,-0.0515,0.1968,562.5203,0.09552,23.683,-1133.628266477,-1140.026348241,-1146.546166751,-1057.02008523
COC1CCC2C(O)C12,2.2139,77.89,-0.2444,0.0745,0.3189,1142.0752,0.183791,33.386,-1977.6692870711,-1990.922277151,-2002.777177179,-1835.5504212421
CC1C2CCC(C#C)C12,0.8132,87.19,-0.251,0.0599,0.3109,1152.1928,0.183083,34.448,-2070.356131425,-2083.4271438951,-2095.282043923,-1929.0404771161
CC1C2COCC(=O)C12,3.2138,75.18,-0.2296,-0.0211,0.2085,1066.2362,0.16011,31.363,-1864.711391981,-1876.4727931681,-1887.1417011861,-1735.769587643
C(c1c(c(no1)O)N)O,2.113,65.02,-0.2086,-0.0017,0.2069,1169.8678,0.112919,31.572,-1452.2647864971,-1460.239170869,-1468.5360948671,-1349.47692977
CC#CCCO,1.514,57.94,-0.2431,0.0619,0.305,987.2389,0.117711,25.727,-1321.12607315,-1328.556407219,-1336.262217739,-1233.704029306
CC(=O)C1CC1C1CO1,3.4967,77.39,-0.248,-0.0192,0.2288,1355.7916,0.157265,33.44,-1852.9117127451,-1863.986619086,-1874.654899595,-1725.384941202
c1cc(ccc(=O)c1)O,5.2584,82.79,-0.2218,-0.0704,0.1514,1177.3752,0.114614,28.291,-1643.0902733971,-1651.8358663301,-1660.132162819,-1540.4003080741
OCC12CC(=NO)C1N2,0.7251,73.96,-0.2411,0.0002,0.2414,1377.5406,0.135406,32.342,-1578.8201741081,-1588.480675163,-1597.963591171,-1463.243056452
CC(=O)C1NC1C1CN1,4.8834,76.98,-0.2286,-0.0219,0.2067,1236.5473,0.158829,33.084,-1789.415959562,-1800.6031900141,-1811.272098032,-1661.200183137
N=C1OCCC1NC=O,2.3554,70.77,-0.2547,0.0119,0.2666,1231.2124,0.137779,29.969,-1669.374115371,-1679.335193237,-1688.818109245,-1553.648905591
OC1CN2C=CC=C12,1.4728,68.91,-0.2081,0.0342,0.2422,861.0618,0.121047,25.322,-1522.538891898,-1531.729388712,-1540.02631271,-1421.531905713
CC(N(C)C=O)C(N)=O,0.9851,73.47,-0.2422,0.0134,0.2555,1305.2126,0.157582,36.816,-1801.9554719091,-1812.283015031,-1822.95129554,-1674.436230474
CC1OC1(C#C)C(N)=O,2.5299,71.99,-0.249,0.0023,0.2513,1147.148,0.121132,34.685,-1613.8602766681,-1622.1553181391,-1631.045238142,-1505.5026500571
C#CC1CC2COC1O2,1.7183,72.12,-0.2505,0.0499,0.3005,991.3918,0.137617,28.598,-1718.517482706,-1729.1054420631,-1738.587730562,-1602.2689304201
CCCOc1cocn1,0.3479,74.96,-0.2142,0.005,0.2191,1691.4219,0.147673,31.271,-1766.7289991761,-1777.1738864811,-1787.2491709851,-1645.560148821
CCN=C1N=CNN=N1,3.9087,79.48,-0.2338,-0.0688,0.165,1272.612,0.124913,29.632,-1508.399231601,-1517.485561921,-1526.375481924,-1399.209528056
C#CC12CC1CC=CC2,0.8038,87.29,-0.2346,0.0239,0.2586,1141.2866,0.160032,32.307,-1948.008819168,-1959.8323437461,-1970.501251764,-1819.258405075
CC(C)C(CO)CC=O,3.6182,82.65,-0.2441,-0.0149,0.2291,1520.6628,0.202209,40.236,-2118.4691289821,-2131.7541220211,-2144.7950140591,-1965.7585387421
CC(C)(c1c[nH]nc1)O,1.4427,76.61,-0.2364,0.0214,0.2578,1207.1408,0.159491,34.328,-1830.7788428061,-1842.006233834,-1852.675141852,-1702.119417518
CC(C)C1=CCOC1C,1.7096,88.17,-0.224,0.0249,0.2489,1351.4275,0.204631,37.307,-2175.4984019201,-2189.6493573791,-2202.690249417,-2021.5340486981
CC1(C#C)C2C3CC2N13,1.7014,82.73,-0.2309,0.0338,0.2647,1052.184,0.146362,31.456,-1768.7276153411,-1779.7956190831,-1789.870903587,-1646.1092191961
CCC(=N)N(C)C(=O)N,4.4252,78.95,-0.2468,0.0121,0.2589,1379.7196,0.170845,36.885,-1855.060303561,-1866.535560644,-1877.797464667,-1720.643483198
CC(=O)C12CC3C1CN23,2.1777,76.53,-0.2416,-0.0293,0.2123,1030.707,0.146806,30.201,-1749.3030742461,-1760.290129327,-1770.36604134,-1627.278929124
CCN(C)C=O,3.8246,55.18,-0.2407,0.0328,0.2735,680.8869,0.130695,24.851,-1369.474386582,-1378.192996628,-1386.491803153,-1273.66129239
C1OC2C=CCC12,1.962,60.74,-0.2393,0.0121,0.2514,613.8288,0.127561,21.461,-1480.960773067,-1490.821449493,-1499.119628509,-1381.70579201
CC1N=C2NC3C2C13N,3.2926,77.58,-0.2227,-0.0478,0.1748,972.8602,0.147259,31.729,-1663.078317574,-1674.146321316,-1684.222233329,-1539.746443696
Cc1cn(cc1C)C=O,2.9112,84.65,-0.221,-0.0288,0.1922,1345.7969,0.147173,32.771,-1846.768399635,-1857.12543568,-1867.2013476931,-1725.032908653
Cc1ccc(cc1N)O,1.1663,84.66,-0.1924,0.0176,0.21,1237.6501,0.148869,33.622,-1849.4497455921,-1860.1299487721,-1870.205860785,-1726.896610383
CCC12CC3C1N3C2C,1.8328,84.56,-0.229,0.0731,0.3021,1129.0795,0.194308,34.156,-2067.706160918,-2081.8025230941,-2094.250419127,-1919.0756341961
CN1C2(C)CCC12C=O,3.3311,82.2,-0.2409,-0.025,0.2158,1149.9512,0.168835,34.822,-1910.980768096,-1922.8933989521,-1934.155302975,-1775.909455846
OCC1(O)CCC(=O)C1,3.5291,70.92,-0.2338,-0.0144,0.2194,1201.8775,0.158001,34.459,-1829.4585638701,-1840.6545794481,-1851.3228599571,-1700.9704485391
OC1C2CC(=O)C1C2O,2.797,68.08,-0.2317,-0.0068,0.2249,1016.6905,0.136111,30.951,-1683.4899303261,-1693.663733743,-1703.146649751,-1567.1886672841
COC1COCOC1=N,1.4579,69.51,-0.2646,0.0099,0.2745,1077.3761,0.14838,31.142,-1694.4173720521,-1705.009096463,-1715.085008476,-1572.188031487
CN=C1OC(C)OC1C,1.4401,79.01,-0.2495,0.0284,0.2778,1301.6093,0.169143,34.965,-1893.488954721,-1905.082183496,-1916.344087519,-1759.180693415
CC1OC2OCC1C2C,2.3981,76.72,-0.2448,0.0852,0.33,1037.4168,0.184379,32.108,-1996.886122687,-2010.509343077,-2022.364243105,-1854.1635932
CC1CCC(CO)C=C1,1.3687,88.12,-0.2338,0.0309,0.2647,1457.6506,0.206799,36.313,-2175.1413492991,-2189.6405722531,-2202.681464291,-2020.5770974731
O=C1OCC2C3CC1C23,4.6977,70.62,-0.2471,0.0125,0.2596,941.3429,0.13892,26.861,-1742.4977391411,-1753.391295381,-1762.874211389,-1625.909704486
c1c(nc([nH]1)O)NC=N,0.9442,71.5,-0.181,0.028,0.2091,1312.2574,0.115032,30.371,-1495.889212177,-1504.159780797,-1512.456704795,-1392.635116263
COCC1(C)COC=N1,1.3068,75.98,-0.2479,0.0223,0.2702,1311.8638,0.170227,33.888,-1879.4057702341,-1891.2324323571,-1902.49433638,-1744.8703506701
CN1CC12COC2,1.8567,61.19,-0.2353,0.0687,0.304,737.8818,0.136413,25.259,-1462.481888035,-1472.37456742,-1481.265742441,-1357.166425056
CC1(CCCC=CC1)C,0.2348,93.48,-0.2332,0.022,0.2552,1252.8244,0.230042,37.939,-2355.745342098,-2372.0323381931,-2386.259222241,-2187.5785776791
CC(C)C(C)(C#C)C#C,0.5809,89.92,-0.2601,0.0332,0.2933,1220.9851,0.177716,41.259,-2050.5939904881,-2062.3955522511,-2074.24982477,-1910.177556576
CC12OC1C1C(O)C21,3.2047,63.65,-0.2334,0.0523,0.2858,818.0021,0.129479,27.784,-1536.367307731,-1546.23865181,-1555.129199322,-1428.582596837
O=CCN1C2CCC12,3.0024,68.75,-0.247,-0.0227,0.2243,1055.0094,0.141443,27.621,-1621.679666317,-1632.048625033,-1641.531541041,-1508.561128923
CCC1CCOC(=O)N1,5.4628,76.3,-0.2482,0.0544,0.3027,1336.7683,0.172478,33.157,-1913.5774003381,-1925.736014722,-1936.9979187451,-1778.564446425
CC(C)C(CCO)C=O,1.4413,83.15,-0.2462,-0.0201,0.2261,1646.8157,0.202084,40.357,-2118.7264076721,-2131.9128817981,-2144.953773836,-1966.2787437031
CN1CC1C1CN1C=O,2.9097,79.62,-0.2363,-0.0043,0.232,1532.9254,0.158012,33.003,-1785.4281398671,-1796.5337941491,-1807.202702167,-1657.419441412
Cn1ccc(n1)COC,1.5807,80.89,-0.2319,0.0249,0.2569,1600.1855,0.159244,32.741,-1820.323287848,-1831.227511741,-1841.896419759,-1693.242675204
CC1OCCCC=C1C,1.0039,88.28,-0.2266,0.0179,0.2445,1277.3785,0.206317,36.123,-2170.9313914181,-2185.585609095,-2198.626501133,-2015.990634192
CCN1C2C(C)C1C2=O,2.1635,81.27,-0.2428,0.005,0.2478,1220.9612,0.1695,33.98,-1892.9775348861,-1905.082811005,-1916.344715028,-1757.925047906
CN1C=CCC=CC1=O,3.2479,81.98,-0.2182,-0.0282,0.19,1117.8433,0.148916,31.2,-1825.428073563,-1836.1346321211,-1846.210544134,-1703.642381861
NC(=O)C1C2CC(=O)C12,1.7575,68.97,-0.25,-0.0219,0.2281,1047.9582,0.12391,30.738,-1638.193193161,-1647.229322761,-1656.119242764,-1529.681199336
NC1(CC1(O)C#N)C#N,6.1323,68.62,-0.2663,-0.0149,0.2514,1063.474,0.099391,32.669,-1445.463843955,-1452.249726281,-1459.953654274,-1349.723540807
Cc1cccc(c1F)F,2.1037,71.64,-0.2414,-0.0077,0.2337,1095.3879,0.111574,29.09,-1619.290739554,-1627.7558359641,-1636.0527599621,-1517.083956161
CN1N=CC(=N)N=C1O,4.1695,74.52,-0.2228,-0.0388,0.184,1093.9704,0.114361,29.038,-1479.953621122,-1488.25682021,-1496.553744208,-1377.177059557
CC1C2C=CCC12O,1.4171,72.21,-0.2245,0.0201,0.2446,846.6379,0.153831,29.931,-1760.037870709,-1771.2828319891,-1781.359371511,-1639.478331593
CC1NCC(=O)CC1=O,3.6989,73.05,-0.2423,-0.0366,0.2057,1183.3019,0.147149,32.14,-1775.564953405,-1786.196210883,-1796.272122896,-1653.529513121
OC1C(OC1C=O)C=O,1.716,62.76,-0.253,-0.048,0.2051,1281.0194,0.108373,31.147,-1496.1314306511,-1503.652753525,-1511.949677523,-1395.2129232351
CC1C2CCC(C#C)N12,1.6963,83.78,-0.2238,0.0464,0.2702,1099.646,0.171312,33.566,-1944.383699675,-1956.7242916691,-1967.986195692,-1809.1530001391
c1c(c([nH]c1O)CO)O,3.3507,69.5,-0.1758,0.0485,0.2243,1261.5996,0.123377,34.167,-1586.7751057011,-1595.061362046,-1603.951282049,-1478.3973988021
O=C1COCC(O1)C#N,4.506,62.45,-0.2787,-0.0193,0.2594,1042.3291,0.101234,27.588,-1466.8706859811,-1474.486135205,-1482.190063198,-1370.888164359
CC(=NO)C#CC1CO1,1.5063,85.33,-0.2316,-0.0362,0.1954,1916.1112,0.121091,33.36,-1565.364498621,-1573.453089631,-1582.343009634,-1458.826020601
c1c(nn[nH]1)NC=N,2.4804,63.02,-0.2154,0.0023,0.2177,928.1903,0.098744,24.402,-1256.39224471,-1263.776143113,-1270.88770261,-1167.916613255
COC1CCC(O)C=C1,2.0164,81.39,-0.2496,0.0064,0.256,1392.6901,0.182806,34.768,-1987.224366614,-2000.0983412581,-2011.953241286,-1845.771287834
Cn1c(nc(n1)O)C#C,2.9852,74.65,-0.2309,-0.0352,0.1957,1159.2325,0.101147,29.912,-1451.912126439,-1459.193740875,-1466.897668868,-1355.819790742
C1C(CO1)n2nnnn2,3.5748,62.82,-0.2799,-0.0564,0.2235,1127.2308,0.102218,24.522,-1301.440488311,-1309.4481306601,-1317.1514311441,-1204.7633142261
N=COCC1CN=CO1,2.0998,70.89,-0.256,0.0097,0.2657,1371.3758,0.136737,29.652,-1641.432394619,-1651.213377402,-1660.69629341,-1526.4576856031
CC1C(O)CCC1=NO,1.7108,78.23,-0.2393,0.0095,0.2488,1298.7944,0.170144,35.67,-1860.4060527321,-1872.255932688,-1883.517836711,-1725.290187343
O=C1NCC2CCC2=C1,4.5493,80.14,-0.2346,-0.027,0.2075,1149.0914,0.150593,29.334,-1822.284253473,-1833.6327537381,-1843.708665751,-1699.365280517
Cn1cnc2c1OCC2,2.718,74.99,-0.1825,0.0438,0.2264,1071.9455,0.1384,28.694,-1702.14326286,-1712.217292346,-1721.700208354,-1586.786400863
CC1CCC(=O)C1=O,4.4675,64.97,-0.2299,-0.0869,0.143,936.7191,0.129787,28.278,-1615.0851742361,-1624.4551386241,-1633.345058627,-1508.3145178861
C#CC1=CCC(=O)OC1,3.8805,77.63,-0.2497,-0.0361,0.2136,1274.8344,0.111793,29.916,-1618.4618001651,-1626.598709368,-1634.895633366,-1517.1178416471
CCOCCCC#C,1.4146,79.18,-0.2532,0.0573,0.3105,1936.5397,0.173996,34.949,-1866.0699489661,-1877.488730239,-1888.751261771,-1735.117605792
CC(O)C1=CN=C(O)N1,0.9132,71.01,-0.2039,0.0354,0.2394,1322.0559,0.136706,32.734,-1666.8132511421,-1676.444886783,-1685.927802791,-1551.1401246091
CNC(=[NH+]C)C([O-])=O,8.705,65.36,-0.2225,-0.0307,0.1918,1049.1304,0.129567,30.867,-1510.697169559,-1519.2708250261,-1528.161372538,-1404.399654995
C1C2C3CC(COC3)N12,1.4028,76.7,-0.2236,0.0826,0.3062,897.3662,0.175524,28.198,-1907.8313004251,-1921.4670709951,-1932.728975018,-1770.7230939611
c1c(nnc(n1)CO)O,2.8875,67.67,-0.2521,-0.0827,0.1694,1226.4617,0.101542,28.114,-1409.56091652,-1417.179503289,-1424.883431282,-1313.230754912
OC12CC1N1C(C#C)C21,2.4311,75.19,-0.222,0.0198,0.2417,1061.4917,0.122159,31.476,-1585.152367427,-1594.4031051051,-1603.293025108,-1475.761233493
CCC1C(C)C(O)C1=O,2.2302,78.7,-0.2456,-0.0239,0.2218,1300.879,0.180361,37.007,-1995.0355986461,-2007.3109297041,-2019.165829732,-1854.1642207091
c1c(oc(n1)N)CC#N,2.6164,69.31,-0.2209,0.0048,0.2257,1262.1951,0.102402,28.875,-1484.251430263,-1491.683646859,-1499.387574852,-1388.403823076
C1COCOCCC#C1,0.7407,78.67,-0.2396,0.0372,0.2768,1125.4273,0.160664,31.7,-1836.2601339211,-1847.9242712131,-1858.593179231,-1707.2587162281
c1c(c([nH]n1)N(=O)=O)N,3.2711,68.79,-0.2303,-0.0837,0.1467,1024.9433,0.090917,27.645,-1251.985249003,-1258.900398183,-1266.011330171,-1161.370439367
CC(C#C)N1CC1C=O,2.9598,80.39,-0.2428,-0.0291,0.2137,1283.5807,0.14408,34.825,-1762.087942612,-1772.074748347,-1782.15066036,-1641.013846116
CC(C#N)C1C2CN1C2,5.3993,80.27,-0.243,0.0358,0.2789,1230.342,0.160421,31.282,-1821.833702011,-1833.519802118,-1844.188710136,-1693.250832821
COCC1CC=CC1,0.8889,76.62,-0.2331,0.0317,0.2648,1193.6255,0.177553,30.522,-1889.8468924851,-1902.370089598,-1913.631993621,-1757.315109158
C#CC1(C#N)C2CNC12,4.6155,76.68,-0.2406,0.0088,0.2494,1057.3175,0.112094,30.394,-1564.000294055,-1572.308513215,-1580.605437213,-1461.4803836711
CN(C=O)C1COC1=N,4.2949,71.6,-0.2514,0.001,0.2524,1228.8067,0.135506,31.402,-1645.007313392,-1654.476424202,-1663.95934021,-1530.239054837
CC1NC1(C)C(C)=O,2.6152,72.95,-0.2476,-0.019,0.2286,1031.6833,0.163226,33.616,-1782.63384229,-1793.6936884151,-1804.363223942,-1656.631917617
O=C(C1CN1)N1CCC1,4.2148,79.1,-0.2426,0.0157,0.2583,1361.1811,0.160838,31.132,-1807.210232275,-1818.5750477741,-1829.243955792,-1679.288757571
ON=C1C2CN3CC1C23,0.6331,75.52,-0.2175,0.0013,0.2188,1033.9439,0.137439,28.231,-1618.31433555,-1628.997676275,-1638.479964774,-1501.5480883391
Cn1ccc2c1nn[nH]2,3.8085,74.39,-0.2142,-0.0078,0.2064,995.6413,0.11594,26.968,-1519.906491643,-1528.6947551881,-1536.991679186,-1416.636080495
CNC12COC1C2C#N,5.3027,73.81,-0.2408,0.0284,0.2693,1138.4957,0.135563,31.545,-1657.563140973,-1667.236192208,-1676.719108216,-1542.233261863
CC(CC=O)C#CC#N,3.4727,85.56,-0.2702,-0.0511,0.219,1930.112,0.121577,33.359,-1676.1813330031,-1684.217840766,-1693.107760769,-1569.428246905
CC1C2C(O)C1C2CO,1.4413,79.78,-0.2528,0.0743,0.3271,1345.6623,0.181941,35.643,-1943.7762709631,-1956.574944527,-1968.429844555,-1802.214633126
NC1(CC2NC2C1)C#N,1.9706,75.18,-0.2527,0.0275,0.2802,1081.7174,0.150031,31.472,-1747.374739089,-1758.2877481081,-1768.363660121,-1624.635861216
N=C1OCC(O1)C#C,4.1366,61.04,-0.259,0.0083,0.2673,877.5577,0.095579,25.472,-1335.388725211,-1342.548602901,-1349.659534889,-1248.009351979
OCC1(O)CC1N1CC1,1.4086,77.12,-0.229,0.0669,0.2959,1377.1231,0.169131,35.698,-1836.3059420781,-1848.088678571,-1859.3505825941,-1701.481240865
NC1=COC(F)=CC1=N,1.3098,70.11,-0.2056,-0.02,0.1855,1115.662,0.102009,28.843,-1449.6085409,-1457.4291855671,-1465.13311356,-1352.881793604
CC1C2N1C(=O)OC2=N,2.9892,68.52,-0.2844,-0.0261,0.2584,1082.2623,0.113087,28.262,-1534.106392804,-1542.705148631,-1551.002072629,-1430.894967502
CC1COC2(C)CC2O1,0.4599,78.95,-0.2244,0.0859,0.3103,1194.1472,0.18163,34.562,-1978.450535776,-1991.559198786,-2003.413471305,-1836.286489299
Cc1c2c(n[nH]1)CCN2,1.969,79.61,-0.1912,0.0253,0.2165,1124.9248,0.151109,30.195,-1765.061707763,-1776.0355851551,-1786.110869659,-1642.323457399
CC(CC(N)=O)C(N)=O,0.6067,72.13,-0.2413,0.0303,0.2716,1481.725,0.157042,38.193,-1813.2895394671,-1823.150215893,-1833.8184964021,-1687.3346779691
C1c2c(non2)N=CN1,6.8181,66.14,-0.2381,-0.0449,0.1932,937.5229,0.092861,23.982,-1323.843814629,-1331.421613313,-1338.532545301,-1232.949135979
CC(O)C(=O)NCC#N,2.8965,70.56,-0.2728,-0.0061,0.2666,1524.2526,0.134385,34.557,-1665.33358492,-1674.205307162,-1683.68822317,-1551.4243861861
CNC(=O)C1(C)CN1C,2.8438,82.09,-0.2202,0.0206,0.2408,1297.6672,0.180849,37.722,-1943.2504184211,-1955.364479666,-1967.219379694,-1802.330094782
CCC12COC1C2C#N,5.1746,76.45,-0.2557,0.0278,0.2834,1175.818,0.147052,31.925,-1784.3801998371,-1794.917330965,-1804.993242978,-1662.689261994
CC1OCCCN2CC12,1.6508,81.67,-0.2223,0.0813,0.3036,1096.2025,0.196298,33.322,-2031.3746448361,-2045.774721368,-2058.222617401,-1881.902001036
CC1OC2CC(C)CC12,1.6959,85.11,-0.2386,0.0787,0.3173,1287.887,0.206845,34.551,-2169.4950233171,-2184.385184378,-2197.425448907,-2014.591289122
N1C=CC=CC=NC=C1,1.8677,85.74,-0.2018,-0.0515,0.1502,1017.1494,0.138377,29.27,-1711.435416132,-1722.012707836,-1731.494996335,-1594.746352528
CC1(COC2CC12)C#C,1.3885,80.01,-0.2325,0.0534,0.2859,1070.8975,0.158448,33.411,-1882.794946343,-1894.376252447,-1905.045160465,-1753.965466116
CC1OCC1CC#N,3.4338,68.45,-0.2591,0.0292,0.2883,1103.9012,0.141899,29.188,-1650.595281037,-1660.528748507,-1670.012292024,-1537.796145724
OC1CC2C3CC1CN23,0.6633,76.1,-0.226,0.0654,0.2914,967.5572,0.174933,29.596,-1925.1637265141,-1938.476329949,-1949.738233972,-1788.5211317281
CC1C2COC(=O)C1O2,4.4251,67.11,-0.2481,-0.0036,0.2445,944.396,0.137175,28.711,-1695.7225907721,-1706.157437933,-1715.640353941,-1579.291433367
C(c1c([nH]nc1O)N)O,2.6136,67.9,-0.1994,0.0394,0.2389,1148.8853,0.125878,32.926,-1536.4331961761,-1545.106625574,-1553.995918068,-1426.929738131
C1CC23CC(C=C2)C13,0.1893,76.84,-0.2158,0.0129,0.2288,747.4554,0.155977,25.803,-1747.156365957,-1759.483152753,-1769.559064766,-1625.6850562641
CCC1CC(C1)C(N)=O,3.2686,83.34,-0.2403,0.0331,0.2734,1584.3075,0.193637,37.15,-2073.7045194491,-2086.7598441941,-2099.207740227,-1927.3242400011
COCc1conn1,3.9847,59.9,-0.2667,-0.0369,0.2298,1121.1068,0.106199,25.697,-1338.846299801,-1346.532030033,-1354.236585535,-1245.3606364901
COCC(=O)CCCO,4.7566,77.58,-0.2452,-0.01,0.2352,2314.8571,0.178279,38.056,-1932.5131119221,-1943.970798753,-1955.8250712721,-1794.672602455
CC1=C(N)C(=N)NN=N1,2.1677,79.64,-0.204,-0.0409,0.1631,1079.1204,0.125575,31.659,-1529.448393497,-1538.439342449,-1547.328634943,-1419.435398144
CC12CC3CC1(O)CN23,1.8648,77.78,-0.2208,0.0707,0.2915,946.2751,0.17191,32.009,-1897.8790076851,-1910.7504722931,-1922.012376316,-1761.4692187381
C1CC(O1)C12CCC1N2,1.6308,79.17,-0.2444,0.0746,0.3189,1209.3894,0.172389,30.663,-1887.319913742,-1900.036383627,-1911.29828765,-1751.96120237
CC1(N)C(OC1=O)C#C,4.6449,71.42,-0.2557,0.0019,0.2576,1096.2999,0.122066,33.607,-1614.8297780731,-1623.332525023,-1632.222445026,-1506.190399921
CCC(C=O)C1CC1C,2.5989,86.73,-0.2405,-0.017,0.2235,1471.866,0.203164,38.486,-2166.9071762011,-2180.590637455,-2193.630901984,-2013.9794678471
O=C1NC2(CC#N)CC12,3.1137,70.24,-0.2624,-0.0076,0.2549,1239.2525,0.112917,29.066,-1568.537184125,-1576.9445497071,-1585.241473705,-1466.161600811
CC1C(O)C2CCC=C12,1.0866,84.96,-0.2299,0.0184,0.2483,1138.0008,0.183511,33.433,-2029.832855223,-2043.1762065991,-2055.031106627,-1887.783642893
CC(O)C1=CC(O)=NN1,1.8107,70.87,-0.2177,0.0221,0.2397,1338.3559,0.136668,32.782,-1654.1269016891,-1663.7666949471,-1673.2489834461,-1538.436832413
CC(NC1COC1)C#N,2.9607,76.51,-0.2476,0.0213,0.2688,1554.5065,0.158718,33.603,-1798.15213986,-1809.090249239,-1819.758529748,-1670.526849404
CC1CC(=O)C2(CC2)C1,2.8824,83.62,-0.2344,-0.011,0.2234,1252.2556,0.182878,33.797,-2060.830544805,-2074.055924489,-2085.910824517,-1919.039238674
Cc1nc(c(=O)on1)N,4.2485,69.23,-0.2516,-0.0681,0.1835,1097.7446,0.100775,29.714,-1419.8257087421,-1427.240982595,-1434.944910588,-1323.195597832
CC(=O)c1cc[nH]c1O,3.1573,74.78,-0.2006,-0.0219,0.1787,1129.6534,0.124559,30.467,-1674.6125605031,-1683.7152060571,-1692.60512606,-1565.555888866
OCC12C3CN4C(C13)C24,2.2611,74.06,-0.2192,0.0677,0.287,1015.788,0.149132,28.805,-1758.422035034,-1769.8652891581,-1779.941201171,-1635.5068271321
OC12CC=CC1C2C#C,0.921,79.12,-0.2262,0.0111,0.2373,1022.7564,0.134863,32.226,-1761.3054388891,-1771.314834948,-1780.797750956,-1645.631057338
CC1CN=CNC(=N)O1,2.2605,77.29,-0.2366,-0.0017,0.2349,1145.2011,0.149412,31.549,-1714.810787043,-1725.559388704,-1735.635300717,-1592.130895016
CC1(O)C2CC1(O2)C#C,1.7895,76.02,-0.2495,0.0074,0.2569,1039.3059,0.133262,33.112,-1673.5495602571,-1683.378861233,-1692.861777241,-1557.860745999
CC1(CO1)C1CCO1,3.2829,67.11,-0.2435,0.0773,0.3208,949.1958,0.152757,29.38,-1686.5095036341,-1697.455143121,-1707.531682643,-1566.709877917
Cc1c[nH]c(cc1=O)N,6.595,80.59,-0.206,-0.0003,0.2056,1205.6652,0.137708,32.472,-1732.977800102,-1742.751880286,-1752.234796294,-1617.033589681
OCC1CC2C(C#N)N12,3.5408,72.23,-0.2625,0.0011,0.2636,1094.5331,0.136377,31.003,-1658.9380131921,-1668.793669546,-1678.276585554,-1543.3157148881
CC#CC1(C)OC1C#C,2.1236,84.53,-0.2433,0.0141,0.2575,1399.0705,0.131121,35.957,-1739.708461636,-1748.3580456921,-1757.8409617,-1627.2538287641
O=C1CC2CC12C1CN1,3.2441,77.03,-0.2373,-0.0169,0.2204,1082.5734,0.148304,30.327,-1777.5390967191,-1788.5449770701,-1798.620889083,-1655.3674869821
Cc1cc(=O)[nH]nc1O,3.5395,71.95,-0.2222,-0.0546,0.1677,1135.5999,0.113877,29.707,-1548.6884469461,-1557.115892816,-1565.412189305,-1445.533497454
CC(NC(C)=O)C1CC1,3.4755,83.95,-0.2359,0.0388,0.2747,1580.2286,0.192698,37.909,-2069.455028501,-2082.339670798,-2094.787566831,-1923.374070846
c1c(n[nH]n1)CO,1.6896,51.18,-0.2564,-0.0018,0.2546,712.6826,0.09239,21.63,-1148.572393312,-1155.286739612,-1161.805930613,-1069.567755194
OC1C2C1C1(O)CC2C1,2.5805,74.53,-0.2413,0.0747,0.316,1075.1171,0.160256,31.642,-1829.7384328841,-1841.897674777,-1852.5665827951,-1699.9005456941
OC1C2OC(=O)C12,3.5322,46.57,-0.272,-0.01,0.262,588.9671,0.078161,21.011,-1124.277754868,-1130.528999526,-1136.455194522,-1051.3166559291
c1c(c(n[nH]1)C#N)CO,5.4614,70.25,-0.26,-0.028,0.232,1180.0111,0.102658,28.755,-1469.580897352,-1476.8995348191,-1484.602835303,-1374.0840676961
CN1C=NCC=CC1=O,1.2441,77.22,-0.2495,-0.0436,0.2059,1076.4022,0.137608,30.008,-1711.81317655,-1721.80939492,-1731.292310928,-1596.026470888
CC12CC3N4C1C2C34C,1.8312,81.63,-0.2158,0.0819,0.2977,1038.8353,0.171654,31.47,-1951.825328906,-1964.756406869,-1976.018310892,-1815.61571533
CN=C(c1cnon1)N,3.6855,71.75,-0.2482,-0.0567,0.1916,1281.71,0.112549,30.05,-1445.389797893,-1453.472741322,-1461.76966532,-1342.577468315
C(#CC(=O)N)C#N,4.9028,58.96,-0.2881,-0.0871,0.2009,1014.6504,0.054698,23.314,-1020.773910372,-1024.355731744,-1029.09593473,-962.359725071
CCNc1c(cno1)C,4.1092,81.15,-0.1981,0.0195,0.2176,1446.0978,0.158736,33.857,-1816.2256540781,-1827.0734021611,-1837.742310179,-1688.7810862141
CC1C(O)C2(CO)CN12,1.9801,75.06,-0.2335,0.0585,0.292,1213.2661,0.169595,35.671,-1841.1283487431,-1852.8520993901,-1864.114003413,-1706.265369481
O=CC1=NC2CC(C2)N1,2.9843,75.05,-0.2264,-0.0619,0.1645,1079.1941,0.138286,28.559,-1693.29538596,-1703.8350271241,-1713.317943132,-1576.733706683
CC12CC(O1)(C#C)C2=O,2.6658,75.51,-0.2482,-0.0169,0.2313,1110.9462,0.108948,31.714,-1559.1590621201,-1567.14725169,-1575.444175688,-1457.0589552571
OC1C2C=CC(C#N)C12,4.9622,72.96,-0.2449,-0.0176,0.2272,987.3554,0.12529,29.39,-1674.8980770981,-1684.3339299311,-1693.223222425,-1565.530160997
CC(C)(C#N)C#N,4.3801,58.13,-0.3385,-0.0115,0.327,730.2332,0.10053,26.766,-1332.863001486,-1339.621900925,-1346.734087931,-1247.9014204311
CC(O)C1CO1,1.5413,49.27,-0.265,0.0859,0.351,573.6363,0.118887,23.351,-1271.977685743,-1280.38191378,-1288.0877243,-1181.920731608
CC1OC(C#C)C1C,1.8543,73.39,-0.2498,0.0251,0.275,982.3027,0.15161,32.041,-1733.57518867,-1744.087219438,-1754.16375896,-1614.964692508
CCC1=NC(=N)N=CN1,6.8887,79.12,-0.226,-0.0283,0.1977,1231.6476,0.137855,30.634,-1670.671803983,-1680.484162216,-1689.967078224,-1555.225208199
CC12C3OCC(C13)C2=O,3.1375,72.14,-0.2391,-0.0005,0.2386,966.6127,0.136288,28.986,-1733.8406249771,-1744.2252714181,-1753.708187426,-1617.7426748511
CC1CC2COCC12C,1.4867,84.33,-0.2473,0.0805,0.3279,1099.2213,0.206883,34.694,-2167.6012011551,-2182.5503480621,-2195.5912401,-2012.3473169381
COCCCC(O)C#N,3.4518,77.72,-0.2617,0.0109,0.2725,2180.9662,0.168463,36.948,-1873.1865285351,-1884.157895891,-1895.419799914,-1740.0881045811
NC(C#C)C(F)(F)F,0.6619,48.58,-0.2659,0.0274,0.2934,859.7058,0.079151,28.515,-1165.629970459,-1171.2995142741,-1177.8180777661,-1085.5020912311
OC1C=C(C#N)C2CC12,4.044,77.09,-0.2571,-0.0513,0.2058,1159.9418,0.125328,29.705,-1679.771939501,-1689.101115804,-1697.990408298,-1570.588511046
O=C1NC=C2COCC12,3.337,71.08,-0.2189,-0.0147,0.2042,1047.926,0.126761,27.532,-1645.3311080361,-1655.016709451,-1663.906629454,-1535.5910790981
CC1(CN1)C1=NNC=N1,2.0832,73.75,-0.2389,0.0078,0.2467,1130.4303,0.138483,29.509,-1642.305887147,-1652.47592551,-1661.9588415181,-1526.25249016
NC1=NC2CC1(O)C2=O,2.9496,66.9,-0.2269,-0.0131,0.2137,930.906,0.112506,30.648,-1510.080955721,-1518.355289395,-1526.652213393,-1406.95675417
CC(C=O)N1C=NN=C1,4.318,70.04,-0.2586,-0.0575,0.201,1218.5863,0.12398,29.428,-1588.798822226,-1597.718235152,-1606.607527646,-1480.3006335991
C1C=CC2C3C4C3N2C14,1.6224,78.64,-0.2202,0.0163,0.2365,867.7929,0.151363,26.193,-1812.9531946431,-1825.1594997111,-1835.235411724,-1689.168259267
N=C1C=COC=CC1=O,5.2112,75.64,-0.2523,-0.0699,0.1824,1064.7041,0.102662,26.964,-1507.9430325581,-1515.813250436,-1523.517178429,-1412.299993305
N=COC1CC2NC12,4.7762,68.07,-0.2376,0.0266,0.2642,1083.8738,0.130962,26.856,-1501.7150057331,-1511.287655528,-1520.17820304,-1394.974469815
CC1(CN1)C1OCC=C1,1.8704,80.11,-0.2264,0.0205,0.2469,1127.2782,0.171379,32.545,-1910.559082048,-1923.0132531711,-1934.275157194,-1775.131972195
CC1(CO1)C(=O)CC#C,2.0239,74.93,-0.2502,-0.0298,0.2205,1347.2543,0.131471,34.692,-1712.6722363711,-1721.713386043,-1731.196302051,-1598.632515765
CC1(C=CCC1O)C#N,4.1144,76.94,-0.2716,-0.0115,0.2601,1062.1398,0.147522,33.17,-1816.8600656771,-1827.3921767331,-1837.468088746,-1694.7261064801
CC1=NCC2CC(C2)O1,1.7879,80.34,-0.2327,0.0389,0.2716,1074.3691,0.172577,31.242,-1932.424633153,-1945.2421319871,-1956.50403601,-1796.380054444
CC(C)NC(C=O)C#N,3.4263,77.84,-0.2567,-0.055,0.2018,1453.5147,0.156293,36.49,-1819.26154262,-1829.531982423,-1840.200890441,-1692.5900658441
O=C1C=CC2=CCOC12,4.5198,77.33,-0.2285,-0.0718,0.1567,1001.9402,0.114074,26.23,-1622.379966361,-1631.451863974,-1639.748787972,-1519.275217589
OC12C=CC3CCC1C23,1.4534,78.19,-0.2216,0.0169,0.2385,958.831,0.161664,29.832,-1913.436210813,-1925.9073246791,-1936.576232697,-1783.529925142
CC1=CC(C)(O)C2NC12,2.6997,80.88,-0.228,0.0122,0.2402,1145.0315,0.170526,34.631,-1920.9223931831,-1933.1807814981,-1944.442685521,-1785.268752581
CCOC(CO)CO,2.1676,68.0,-0.25,0.0717,0.3216,1155.0927,0.175873,34.124,-1777.3985347031,-1789.1913113401,-1800.453215363,-1645.0556315851
COCc1c(nno1)N,4.9773,69.3,-0.2168,-0.0293,0.1875,1291.2732,0.123516,31.143,-1502.575948081,-1511.245612425,-1520.134904919,-1393.7683975171
C#CC12CC3C1COC23,1.4862,79.25,-0.234,0.0395,0.2735,978.4915,0.13692,28.618,-1739.7153642351,-1750.4219227931,-1759.904838801,-1623.4435941161
CCC(CCC#N)C#N,4.5256,80.77,-0.3234,0.0126,0.336,1732.819,0.158415,35.298,-1892.3381032151,-1902.8363287851,-1913.504609294,-1765.3829923711
CCC1OC1C(C)C#C,1.7572,84.59,-0.2584,0.0522,0.3106,1409.5859,0.17931,37.831,-2006.87418344,-2018.997029811,-2030.851929839,-1866.940931458
CC1CNC2COC2=N1,3.9282,77.01,-0.2348,0.0226,0.2574,1105.0376,0.162144,30.18,-1802.942543566,-1815.0151892171,-1825.684097235,-1673.189370091
CCC12C3C1N1CC2C31,1.7975,80.96,-0.2117,0.0769,0.2885,1029.4117,0.172275,29.905,-1920.2440559541,-1933.3803293601,-1944.642233383,-1784.2584630911
N#CC1=CC2CC1N2,5.0658,69.55,-0.2507,-0.0541,0.1966,860.9644,0.110101,23.508,-1440.26493189,-1448.941498833,-1456.646054335,-1345.453342062
C(=O)c1c(c([nH]n1)N)N,6.577,73.01,-0.2102,-0.0392,0.171,1204.1082,0.11406,31.453,-1475.935680995,-1483.874924863,-1492.171221352,-1372.947648897
CN1CC(C#N)C1(C)C,4.5557,83.76,-0.2233,0.0303,0.2535,1211.9638,0.180891,36.829,-1991.084174473,-2003.543993177,-2015.398893205,-1849.555794613
CC(C)n1ccnn1,4.6479,69.59,-0.2542,0.0063,0.2605,965.1801,0.143089,28.225,-1609.428180601,-1619.6578323191,-1629.140748327,-1495.954473113
CC12CC(=O)C1(N2)C#N,5.5801,72.71,-0.2685,-0.0469,0.2216,1063.1985,0.111783,30.168,-1559.8882275781,-1568.077220028,-1576.374144026,-1457.390907518
CCC(C)(O)C(O)C=O,2.5645,75.08,-0.2619,-0.0337,0.2282,1345.0624,0.178055,39.741,-1945.0137187111,-1956.8234380911,-1968.6783381191,-1804.298590515
c1cc(oc1)NCC=O,3.1583,72.73,-0.192,-0.0235,0.1685,1299.6893,0.123837,30.109,-1638.376425789,-1647.3504319981,-1656.240352001,-1530.2202295671
CC(CCC=O)CC#N,1.7814,81.32,-0.2602,-0.0313,0.2289,2001.7698,0.168376,36.174,-1947.4013904561,-1958.571050656,-1969.83232717,-1814.442901009
CC12CC3CC(O)C1N23,1.8984,77.78,-0.2268,0.0676,0.2944,1022.8022,0.172404,31.84,-1910.3457289881,-1923.1481676061,-1934.40944412,-1774.135487903
CC1=C(F)C=NC(=N)N1,3.7078,74.77,-0.2034,-0.0564,0.147,1133.3447,0.113187,29.464,-1522.850136362,-1531.1972610801,-1539.494185078,-1420.0829874321
OC1C2CC1(O)C(=O)C2,1.1906,68.18,-0.2481,-0.0216,0.2266,980.0182,0.136109,30.842,-1689.0132645441,-1699.2673891131,-1708.7496776121,-1572.569556959
CC1(O)CCC2OC12,1.7617,66.37,-0.2564,0.0702,0.3266,838.6912,0.153444,29.963,-1710.9616468371,-1722.15452487,-1732.230436883,-1590.261545705
CC1CCC(=N)O1,3.2588,61.62,-0.2527,0.0329,0.2856,734.083,0.138268,25.091,-1522.248355231,-1532.2684189431,-1541.159593964,-1416.84002092
FC(F)(F)CCOC=N,2.0154,57.54,-0.2726,0.0122,0.2848,1755.2959,0.107688,31.235,-1417.3068876161,-1424.7409867391,-1433.037910737,-1317.342821389
ON=C1CC2CCC2C1,0.9163,81.29,-0.2387,0.0123,0.2509,1195.9015,0.172284,31.854,-1905.90798534,-1918.561704325,-1929.822980839,-1770.625830066
CCCC1OCC(=N)O1,2.2137,76.87,-0.2661,0.0224,0.2885,1503.2827,0.170847,33.355,-1890.8960875331,-1902.8677042351,-1914.1296082581,-1756.396435982
OCC1C2CCCCC12,1.3006,84.95,-0.2536,0.0727,0.3264,1235.8973,0.208634,34.435,-2161.091422789,-2176.0198618991,-2189.060753937,-2006.1048574061
CC12COC(C1)C1NC21,1.5435,76.77,-0.2338,0.0775,0.3112,951.8083,0.173947,30.088,-1914.0856826281,-1927.397031045,-1938.658307559,-1777.244167489
CC1(OC1C1CC1)C=O,2.9179,78.45,-0.251,-0.0329,0.218,1408.8088,0.15636,34.096,-1849.9636754631,-1860.906177405,-1871.574457914,-1722.5115774911
CC1C2(C)CC=CC12O,1.335,83.31,-0.223,0.0203,0.2433,1072.0109,0.181317,36.073,-2039.7581650761,-2052.6208445581,-2064.475744586,-1897.8419846541
C#Cc1cncc(n1)N,2.0878,84.26,-0.2243,-0.053,0.1713,1166.5159,0.102186,29.36,-1517.16615984,-1524.829927257,-1532.53385525,-1420.706103869
CC12C3CC(C1C#N)N23,2.3842,75.56,-0.2634,0.0157,0.2791,1014.1834,0.137084,29.259,-1717.9226041741,-1728.2532848411,-1737.736200849,-1601.7788458911
FC1=COC(=N)OC1=O,1.97,57.33,-0.2698,-0.0739,0.1959,1027.7075,0.064744,25.502,-1212.730795999,-1218.070897589,-1223.995837567,-1136.255019151
CC1C2CC3(CC3)C12,0.227,79.02,-0.2383,0.0963,0.3346,928.0795,0.177577,30.315,-1913.109278624,-1926.1332279191,-1937.395131942,-1779.5546556271
O=CC#CC1C2COC12,4.743,79.98,-0.2511,-0.0581,0.193,1506.4686,0.111214,28.847,-1564.0090791811,-1572.1842664331,-1580.481190431,-1462.699006149
CCC12C=CCC1C2O,1.6003,83.33,-0.2214,0.0107,0.2321,1173.9545,0.182643,34.48,-2037.5455683421,-2050.6711740951,-2062.526074123,-1895.7617923191
OC1CC2OC2(C1)C#N,5.3716,69.58,-0.2721,0.0048,0.2768,1109.4198,0.124316,30.01,-1625.2514475451,-1634.4921450791,-1643.382065082,-1515.853411012
O=C1NC23CCC12OC3,4.4945,68.1,-0.2417,0.0118,0.2535,910.6737,0.125044,28.013,-1590.2621732141,-1600.0205656731,-1608.910485676,-1480.190819524
CCc1cc(n[nH]1)CC,2.3953,86.67,-0.2275,0.0295,0.257,1567.4005,0.183529,35.039,-2017.048614366,-2029.6182471451,-2041.472519664,-1876.6265328731
c1ccnc(c1)NC=O,4.864,79.23,-0.2354,-0.0283,0.2071,1209.7072,0.115172,27.3,-1616.332662128,-1625.001071454,-1633.297367943,-1514.068775416
CC1(CC(=O)CN1)C=O,3.953,71.87,-0.2317,-0.0335,0.1982,1133.516,0.146107,32.805,-1769.3218663641,-1779.742280818,-1789.818192831,-1647.647871264
OCCC1OC1CC=O,3.3287,73.93,-0.2516,-0.0265,0.2251,1889.1361,0.156036,34.836,-1797.1010622851,-1807.5710499501,-1818.2399579681,-1670.715102104
C1C2OC3COC(C3)C12,1.4033,72.95,-0.2303,0.0799,0.3102,890.9943,0.162604,27.949,-1853.4802358991,-1866.223688671,-1876.892596689,-1723.208112481
CC1CC2(C)CC2CO1,1.2067,85.75,-0.2424,0.0838,0.3262,1238.3291,0.206571,35.439,-2168.5092066781,-2183.3573246361,-2196.397589165,-2013.2597150241
CC(O)(CO)C1CN1,2.5114,67.04,-0.2368,0.0554,0.2921,1008.0842,0.164392,33.723,-1705.536204023,-1716.771752668,-1727.440660686,-1578.891710134
CC1OC23CC(C2)OC13,0.5494,74.97,-0.2417,0.061,0.3027,986.4442,0.16035,29.677,-1809.144215013,-1821.5268501101,-1832.195758128,-1679.2172215451
CC#CC(OC=O)C#C,4.2817,79.06,-0.271,-0.0054,0.2655,1609.7296,0.107765,33.958,-1578.6921622721,-1585.577818529,-1593.8741150181,-1479.888987695
COC1COC(CO)C1,3.6042,75.11,-0.2402,0.0752,0.3155,1314.9697,0.182322,34.606,-1929.4778508891,-1942.169847923,-1954.024747951,-1788.295855997
CN=c1[nH]cc(o1)N,3.9597,66.96,-0.1716,0.0535,0.2251,991.8745,0.119046,29.344,-1434.723399911,-1442.907999798,-1451.205551305,-1334.365258032
C1CN1C(=O)NCC=O,3.5478,72.09,-0.2505,-0.0314,0.2191,1599.2886,0.134381,32.193,-1645.2677296271,-1654.4701491121,-1663.9524376111,-1531.254991908
COC12CC(C1)C=C2,1.0292,71.92,-0.2273,0.0133,0.2406,862.4095,0.154402,28.048,-1734.498254409,-1746.070147878,-1756.1466874,-1613.850236524
Cc1cc([nH]n1)N2CC2,2.8881,80.64,-0.2075,0.0357,0.2433,1329.9285,0.149019,31.168,-1750.560602282,-1761.2533556421,-1771.329267655,-1628.494414057
CN1CC2C3C4C(C13)N24,1.2031,77.28,-0.2039,0.0804,0.2843,922.883,0.162232,27.717,-1819.684483686,-1832.3739706841,-1843.042251193,-1689.412987777
OC(C=O)C1NC1C#N,6.2641,67.48,-0.2748,-0.051,0.2237,1208.5948,0.111014,31.005,-1499.860089129,-1507.674458706,-1515.971382704,-1397.984630488
COC1CC2OC2CO1,2.8282,71.77,-0.2601,0.0875,0.3475,1217.1506,0.159419,31.083,-1797.0307812771,-1808.7118613121,-1819.3807693301,-1668.0569739801
Cc1cn(cc1OC)C,2.3,85.01,-0.1842,0.052,0.2362,1353.0595,0.169976,35.495,-1943.113621459,-1954.620253992,-1965.881530506,-1808.97039502
CC[NH2+]CC(CO)=N[O-],9.2336,82.82,-0.1434,0.013,0.1564,1533.942,0.181595,36.944,-1817.6249991481,-1829.8262841441,-1841.6811841721,-1676.7366784681
OCC12CC1OCC2=O,2.1217,68.24,-0.2485,-0.0345,0.214,1066.9365,0.135857,30.429,-1683.8808684331,-1693.9304250681,-1703.4133410761,-1568.0383144701
CC1C2CC(NC=O)C12,3.8755,81.13,-0.2464,0.0314,0.2778,1330.996,0.17164,33.15,-1924.935940747,-1937.1711112291,-1948.433015252,-1790.1890506501
O=C1COC2C3OC2C13,1.2342,64.68,-0.2499,-0.037,0.2129,940.7983,0.113035,25.862,-1523.2360543971,-1532.336189915,-1540.6331139131,-1420.575581997
c1[nH]nc(n1)C2CC2,2.251,66.77,-0.2395,0.0098,0.2492,932.5742,0.122061,24.595,-1488.062919929,-1497.237729018,-1505.535280525,-1387.1644928011
CC12CC3C(C13)C21CO1,1.6725,78.57,-0.2446,0.0923,0.3369,972.5455,0.159008,30.792,-1868.3057635331,-1880.4279823951,-1891.096262904,-1738.8594419591
N#CC1N2CCC12C#N,2.387,72.13,-0.2852,-0.0335,0.2518,1071.1235,0.101797,27.995,-1486.062421237,-1493.7274436721,-1501.431371665,-1389.837681141
O=C1OC(C#C)C2CN12,4.8918,67.15,-0.2779,0.0049,0.2828,1033.7918,0.100787,27.692,-1482.4611470861,-1490.274889154,-1497.978817147,-1386.273430021
CC(C#C)(C#N)C#N,4.3205,64.44,-0.3127,-0.0185,0.2943,888.8738,0.081378,29.08,-1323.1039815181,-1328.566447363,-1335.085010855,-1243.1361170851
N=C1OCC2(OC12)C=O,0.6236,65.21,-0.2752,-0.0613,0.2139,1079.1686,0.100487,27.311,-1447.773077075,-1455.539755968,-1463.243683961,-1351.395852292
N=C1OC(=O)ON=C1,2.6095,53.08,-0.3116,-0.0958,0.2158,776.7485,0.060237,21.868,-1061.617843673,-1066.6529758891,-1071.985547371,-993.170416971
CC1(CCC1CO)C=O,2.38,79.39,-0.2462,-0.0222,0.224,1334.5457,0.180371,36.487,-1984.6409120611,-1997.0153895411,-2008.86966206,-1843.8498552761
CC12CCC1N1CC21,1.6665,73.87,-0.2182,0.0762,0.2943,816.6142,0.166534,28.493,-1785.347191206,-1797.8810559721,-1808.550591499,-1657.6026740401
[O-]C(=O)C1CC11C[NH2+]C1,5.4898,71.92,-0.2546,0.0133,0.2679,1207.9006,0.149432,30.985,-1766.0412493121,-1776.900920066,-1786.976832079,-1643.562160165
c1c(c(no1)N)C(=O)N,3.3777,65.6,-0.2309,-0.0349,0.1959,1093.8563,0.102306,29.934,-1423.647866061,-1431.119615724,-1438.823543717,-1327.053523164
OCC1C2C3CC3(O)C12,3.1168,74.72,-0.2374,0.059,0.2964,1059.2823,0.159379,32.61,-1824.0864593211,-1835.7393014511,-1846.408209469,-1695.1302222761
CCCC(C)C1CC1,0.0418,85.88,-0.2703,0.0916,0.3619,1487.871,0.222462,36.687,-2191.373124602,-2206.457185944,-2220.091701496,-2033.3594558031
N#CC12CC(C1)O2,4.4634,55.54,-0.266,-0.0089,0.2571,638.5017,0.090627,21.035,-1210.28288339,-1217.454056242,-1223.972619734,-1130.778748108
CC1(O)C2CC1(O)C2O,2.6808,71.37,-0.2347,0.0582,0.2929,1019.5449,0.157833,35.108,-1778.6190397081,-1789.984482716,-1800.653390734,-1649.282532209
CCC#CC(C)C(C)O,1.3167,92.03,-0.2354,0.0566,0.292,1956.6762,0.20252,41.492,-2153.4753460561,-2166.5413384541,-2179.582230492,-2001.7518274731
OC1C=CC2C1OC2=O,3.8702,65.96,-0.2632,-0.0218,0.2414,1045.3892,0.113788,27.433,-1579.1245159731,-1587.963607747,-1596.260531745,-1476.031062363
O=C1NC2CNC2C1=O,6.5335,66.4,-0.2263,-0.0631,0.1633,996.4002,0.114788,27.465,-1524.874480396,-1533.664626468,-1541.961550466,-1421.548848456
OC1CC2C1N2C1CC1,2.0249,80.24,-0.2333,0.0713,0.3046,1306.4544,0.170662,32.728,-1878.8090091751,-1891.3064784191,-1902.568382442,-1743.49610596
OC1CC2C=CC3C1N23,1.2463,73.78,-0.2189,-0.006,0.2128,870.6236,0.151051,27.963,-1789.5828769561,-1801.4258543131,-1811.501766326,-1665.9033630921
CC1(C)C2NC(=O)C12O,3.1822,72.88,-0.2331,-0.0003,0.2329,1065.4195,0.145709,34.448,-1745.4959771431,-1755.8009299411,-1765.8768419541,-1623.126074562
OC12CC=C3C4C1N4C23,2.4476,73.21,-0.2109,-0.0488,0.1621,821.4002,0.124563,27.23,-1585.7453634321,-1595.9549348621,-1604.844854865,-1475.1544322901
OC1C2C=CC(=O)C12O,3.9588,67.57,-0.2486,-0.0623,0.1862,937.0308,0.111739,30.172,-1560.1473887951,-1568.5679320661,-1576.864856064,-1457.193242183
CCn1cnoc1=O,5.3375,58.52,-0.2537,-0.0073,0.2464,882.169,0.107742,25.571,-1378.735164404,-1386.61291239,-1394.317467892,-1284.954571863
CC(C)C(C)OCC#C,0.9469,87.39,-0.2592,0.0342,0.2934,1501.5934,0.201736,41.047,-2141.7164549051,-2155.1018493841,-2168.142741422,-1988.8389472711
N#CCNC1CN2CC12,2.6554,76.77,-0.2387,0.0171,0.2557,1542.1385,0.148821,30.834,-1718.442181626,-1729.160035346,-1739.235947359,-1596.603779168
Cc1c(nn(c1N)C)N,2.9608,81.23,-0.1853,0.0484,0.2337,1221.6516,0.159923,36.181,-1782.487632693,-1793.0442166,-1803.713124618,-1654.077328478
OCC1OC2CC12CO,1.7297,71.19,-0.241,0.0399,0.281,1138.1899,0.158708,33.315,-1774.3601361251,-1785.736874295,-1796.405782313,-1645.557638785
CC1OC2COC2C1C,0.8794,76.98,-0.2469,0.0719,0.3188,1044.5103,0.183457,32.742,-1983.3024353641,-1996.722342838,-2008.577242866,-1840.8396946031
CC1OC2(CC2)C1(C)O,2.3929,79.03,-0.2242,0.0679,0.2921,1145.9274,0.179423,37.261,-1970.7704531251,-1983.333183305,-1995.188083333,-1829.1975201261
c1c(c(nc(n1)O)F)N,2.8446,64.8,-0.2171,-0.0351,0.1821,1076.7193,0.090678,27.836,-1364.152482753,-1371.136030414,-1378.246962402,-1273.781774118
[NH3+]CC1=NNC(O)=C1[O-],1.7974,67.94,-0.1859,0.0357,0.2216,1172.7886,0.126292,32.125,-1531.241814219,-1540.094083682,-1548.984003685,-1421.52751315
CC1(O)C(CO)C1CO,1.7766,75.28,-0.2443,0.0637,0.308,1338.5632,0.179674,39.372,-1915.3526232991,-1927.193718129,-1939.0486181571,-1774.8803410861
N=C1CCOC(O1)C=O,2.3245,67.73,-0.2673,-0.0482,0.2192,1210.2702,0.12387,29.481,-1581.7142456161,-1590.77296554,-1599.6622580341,-1472.976348551
Cn1c2ncnn2cn1,2.133,69.05,-0.2373,-0.012,0.2253,951.2586,0.10477,24.804,-1412.761839929,-1420.846665885,-1428.550593878,-1316.581025463
CCC1=NOC=NC1=N,0.7284,74.84,-0.2633,-0.0561,0.2072,1161.8185,0.124635,29.676,-1571.802113452,-1580.932369402,-1589.822289405,-1462.583544493
Cc1ccn(c1)CCO,1.8399,83.35,-0.1976,0.0474,0.245,1623.2211,0.170887,34.782,-1946.232968698,-1957.92220635,-1969.1834828641,-1812.2698373421
N=C1OCC=C2CNC12,3.7024,76.55,-0.232,-0.0048,0.2272,1042.8121,0.138051,28.732,-1672.38678608,-1682.808455552,-1692.29137156,-1556.104975817
CN=C(N)NC(=O)C=O,1.7992,73.9,-0.2329,-0.0923,0.1405,1473.7926,0.12288,33.505,-1557.575856913,-1565.78555716,-1574.674849654,-1449.102141137
CCc1cc([nH]n1)C=O,2.2352,80.26,-0.2572,-0.0635,0.1937,1458.8639,0.136936,30.642,-1718.69067519,-1728.408907073,-1737.891823081,-1603.829545303
N=C1OC(C#C)C1C#N,3.9713,70.11,-0.2918,-0.014,0.2777,1079.6753,0.088002,29.156,-1416.2169044831,-1422.675227111,-1429.786159099,-1327.341549795
CC(O)C1CC2C(O)C12,2.4864,78.22,-0.2405,0.0729,0.3134,1230.0669,0.18147,36.022,-1963.0288745921,-1975.78738758,-1987.642287608,-1821.465354228
CC1OCC(O)C1C#C,1.8963,76.64,-0.2497,0.0357,0.2854,1101.9412,0.158254,34.501,-1843.684820409,-1854.865775771,-1865.534683789,-1715.261338505
O=C1OC(C#N)C2CN12,3.7396,62.2,-0.3009,-0.0177,0.2832,1005.1666,0.090301,25.754,-1397.9620401641,-1405.0980725121,-1412.2090045,-1308.0381179371
Cc1cnc(c(n1)N)F,2.1199,73.52,-0.2211,-0.0352,0.186,1137.1772,0.11301,30.046,-1540.983891444,-1549.312818401,-1557.60911489,-1438.03727494
CCC1CC2CC2C=C1,0.3211,91.78,-0.2272,0.0234,0.2505,1413.6752,0.207607,34.544,-2220.106134203,-2235.0540260921,-2248.09491813,-2065.3285293171
CC1(CC1)N=CNC=O,1.9065,84.43,-0.2392,-0.0223,0.2169,1643.0047,0.158065,34.5,-1826.303448618,-1837.2509706321,-1847.9198786501,-1698.366286189
C1NC11COC=NC1,2.1685,64.89,-0.2465,0.0246,0.2711,825.3714,0.133321,25.493,-1527.023071212,-1537.060077667,-1545.94999767,-1419.009947042
c1c(nco1)C#CCO,0.9023,76.77,-0.2278,-0.0144,0.2134,1748.5314,0.100963,28.714,-1492.495643505,-1499.6718364291,-1507.375136913,-1398.5079729941
C1C23CCC12C1OC1C3,1.8616,77.14,-0.2189,0.0721,0.291,937.9646,0.161511,28.564,-1881.0329010711,-1893.7023077811,-1904.371215799,-1750.9923284741
c1cnc(nc1CO)N,1.892,75.32,-0.2213,-0.0227,0.1986,1248.8531,0.126194,30.733,-1617.630978249,-1626.640124962,-1635.530044965,-1508.377896295
CC1(C)C(O)C(O)C1=O,1.7189,71.5,-0.2495,-0.0328,0.2168,1103.4226,0.156307,36.371,-1814.1178513471,-1824.835705067,-1835.5046130851,-1685.770925541
CC1OC2(CC12)C1CC1,1.4216,83.5,-0.2222,0.083,0.3052,1264.5948,0.182002,33.697,-2008.1938348671,-2021.441804875,-2033.296704903,-1866.450846929
OCC12C3CN1CC23,1.9121,67.45,-0.2308,0.0721,0.3029,834.0012,0.143733,26.636,-1597.575790609,-1608.3720829541,-1617.855626471,-1483.4300209821
CC1(C)OC2(CO)CC12,1.1237,78.62,-0.2314,0.0699,0.3014,1274.7686,0.17993,36.809,-1965.0005078701,-1977.611556243,-1989.466456271,-1823.537388946
N=COC1CCOC1,3.1913,66.85,-0.2551,0.0174,0.2725,1093.1432,0.142827,27.626,-1598.031362143,-1608.16751502,-1617.651058537,-1485.375926391
CC1OC11CC2OCC12,0.7551,75.14,-0.2489,0.0617,0.3106,1146.1709,0.15838,31.154,-1828.358540593,-1840.13876705,-1850.807047559,-1699.4794871551
c1c(nncn1)N,3.7364,55.37,-0.231,-0.0631,0.1679,599.7868,0.081,20.488,-1099.162334652,-1105.500175552,-1111.426370548,-1025.510975813
CC1NC1C1=CCOC1,3.0913,83.17,-0.2192,0.015,0.2341,1327.119,0.171325,32.556,-1911.194121156,-1923.3822284631,-1934.644132486,-1776.5965782011
CC1(CC1)OCCOC,1.0999,83.67,-0.2403,0.091,0.3313,1592.8825,0.202676,38.49,-2091.7272054381,-2105.4470622141,-2118.487326743,-1938.717920914
C1OC23CC(C2)OC13,0.8161,63.73,-0.2442,0.0559,0.3002,714.4212,0.132493,23.886,-1529.8901598331,-1540.586050738,-1549.475970741,-1421.279019586
CCN1CC1CCCO,2.4349,87.37,-0.2207,0.0782,0.2989,1980.3386,0.215843,39.208,-2155.13573487,-2169.5979347931,-2183.231822836,-1995.400808884
C1C2CC1OCO2,1.6033,55.75,-0.243,0.0906,0.3336,565.4118,0.127826,21.358,-1418.512332405,-1428.551221387,-1436.849400403,-1318.6179196771
CCN(C=O)C(=NC)C,1.748,84.96,-0.2394,-0.0138,0.2256,1378.8283,0.180372,37.728,-1960.566529276,-1972.491082803,-1984.345982831,-1820.207826192
Cc1cnc2n1CC=C2,3.9316,83.04,-0.196,-0.0199,0.1761,1048.5771,0.138887,28.123,-1776.257095832,-1786.7979920141,-1796.280908022,-1659.8673540211
C#CC12CC(C1)C1OC21,1.8688,77.81,-0.2503,0.0384,0.2887,1000.4345,0.136631,29.031,-1736.3437583781,-1747.0898500031,-1756.572766011,-1619.9571541121
CC1(C#C)C2CC1CC2,0.5264,87.65,-0.2521,0.0484,0.3005,1056.4025,0.183505,33.831,-2065.505486855,-2079.0000679001,-2090.854967928,-1923.257354172
OC12CC1CC(C2)C#C,1.352,81.3,-0.2516,0.0533,0.3049,1260.0329,0.159,33.736,-1890.943778217,-1902.5232017941,-1913.191482303,-1762.165753728
C1Cc2c(onc2O)C1,2.3714,70.91,-0.2385,0.0043,0.2428,1089.2457,0.126984,27.603,-1629.156436052,-1638.901023313,-1647.790315807,-1519.273335062
OC1C2CCC1C1NC21,1.5844,76.45,-0.2278,0.0765,0.3042,951.6403,0.175115,29.936,-1915.6538276191,-1929.01286672,-1940.274770743,-1778.769014359
CCc1c(c[nH]c1O)O,1.9251,74.76,-0.171,0.0448,0.2158,1207.7498,0.146139,35.973,-1769.5138841181,-1779.234626037,-1789.31053805,-1648.327463511
C(CO)C(=NO)CO,2.4532,63.88,-0.2561,-0.008,0.248,1243.3929,0.140288,32.969,-1513.6426968051,-1522.895944519,-1532.379488036,-1401.0838974391
CC1=CC2(CO)CC2C1,1.3985,85.05,-0.2188,0.024,0.2428,1336.0087,0.182471,34.846,-2039.51092653,-2052.5066379201,-2064.361537948,-1897.907873099
CC1=CC2(O)C3OC1C23,0.6216,73.09,-0.2146,0.005,0.2196,1016.6553,0.135099,30.462,-1704.6558088961,-1715.000294761,-1724.4832107691,-1588.331328021
CC1CCN=COC1,2.3096,72.62,-0.2395,0.02,0.2595,989.9919,0.16703,29.501,-1783.445838936,-1795.382942643,-1806.05247817,-1656.645095306
C1CCC(C1)C(=O)N,3.3708,71.54,-0.2416,0.0354,0.277,1064.461,0.167112,30.709,-1812.328195679,-1823.765174713,-1834.434082731,-1687.406213995
OC1CC2COC1C2=O,3.2801,67.26,-0.2303,-0.0262,0.2041,955.9994,0.137199,29.054,-1689.0778979711,-1699.460034376,-1708.942950384,-1572.8218155771
CC1OCC11OC2CC12,2.413,74.56,-0.242,0.0731,0.3151,1075.9853,0.158292,31.228,-1822.962590702,-1834.743444668,-1845.412352686,-1694.1444056371
c1c(nno1)C#N,3.2279,47.9,-0.3035,-0.0791,0.2244,642.03,0.043828,18.046,-890.449703707,-894.279391134,-898.426598115,-836.965856619
CC#CC1=CCOC1C,1.9769,92.14,-0.2193,-0.0156,0.2037,1542.4843,0.157562,34.257,-1909.0536879571,-1919.7790717851,-1930.447979803,-1783.0894138241
CC1CC(C)OC(C)C1,1.0939,90.12,-0.2413,0.0872,0.3284,1432.1432,0.22879,38.628,-2311.776413977,-2327.7678533331,-2341.994737381,-2143.77154688
COC1=NCC(=N)N1,3.2916,64.9,-0.2265,0.0159,0.2424,1019.0085,0.119977,27.501,-1445.019567583,-1453.5003517181,-1461.797903225,-1344.350808749
CC12OCC3CC1C23O,0.975,74.35,-0.2172,0.0646,0.2817,965.666,0.15924,31.884,-1842.7667747421,-1854.6147721711,-1865.283680189,-1713.290332736
c1nc(c(=O)on1)N,4.1573,56.55,-0.2575,-0.0745,0.183,757.5797,0.073434,23.535,-1135.888553895,-1141.677951929,-1147.603519416,-1060.498367617
C(#N)c1c(nc(o1)N)N,5.2464,71.79,-0.2063,-0.0128,0.1936,1148.2595,0.091207,29.833,-1377.452536008,-1383.996827369,-1391.107131848,-1287.389934292
CC1C2CC=CC(=O)N12,4.3081,77.55,-0.2396,-0.0382,0.2014,1006.7047,0.148892,30.266,-1811.5827149871,-1822.6262458781,-1832.702157891,-1689.0898206421
CC(C=O)C(=O)CC#C,2.7448,74.68,-0.2516,-0.0401,0.2116,1239.5552,0.130922,35.26,-1732.4814404831,-1741.184990313,-1750.667906321,-1619.358510526
CCC(OC)C#CC,1.3409,80.99,-0.247,0.0466,0.2936,1418.2286,0.173723,35.726,-1871.209247676,-1882.337492282,-1893.599396305,-1740.837350327
CC1OCC2(C)NC12C,2.9218,82.49,-0.2293,0.0707,0.3,1147.4663,0.193479,36.249,-2050.326671654,-2063.980012476,-2076.427908509,-1901.630883996
COC12C3OC(C13)C2=O,2.809,64.8,-0.2199,-0.0109,0.209,985.9742,0.110667,28.52,-1509.9535713941,-1518.418040295,-1526.714964293,-1407.501431982
OC(C#C)(C#N)C1CN1,2.8554,71.77,-0.2613,-0.0196,0.2417,1103.5893,0.110381,33.118,-1519.663018151,-1527.2671722131,-1535.564096211,-1417.8339951761
CC12CCC1C2OC=O,4.2291,76.93,-0.2605,0.0054,0.2658,1283.6235,0.158144,32.566,-1859.3938807151,-1870.7091230031,-1881.3780310211,-1731.2113622671
CC1NC11CC2CC1O2,0.8709,78.64,-0.2348,0.0724,0.3072,1119.015,0.172399,31.088,-1897.219495726,-1910.1417885631,-1921.403065077,-1761.079535649
CC1=CNCC(O)C1=O,4.7673,77.16,-0.2157,-0.0371,0.1786,1150.9838,0.148724,32.445,-1777.517761413,-1788.146508855,-1798.221793359,-1655.0744402791
CC1CC11CC(O)C1O,2.19,78.62,-0.2462,0.0536,0.2998,1175.4826,0.181267,36.168,-1970.0758006621,-1982.8148608711,-1994.669760899,-1828.5085152441
CCC1=NOC(=N)C=N1,1.5998,77.12,-0.2567,-0.0898,0.1669,1290.8643,0.123882,30.082,-1566.760706146,-1575.823191124,-1584.712483618,-1457.575395164
CCNC(=O)OCC,2.3231,70.15,-0.247,0.0654,0.3124,1456.9584,0.164069,33.561,-1759.7059184481,-1770.393024227,-1781.062559754,-1635.152912056
COCC(=O)C1CCC1,2.6622,80.53,-0.2401,-0.0129,0.2272,1493.8043,0.18066,35.014,-1982.7928980561,-1995.1460402301,-2007.000940258,-1843.032838558
Cc1c(=O)ncoc1O,5.7339,66.68,-0.2439,-0.0397,0.2042,1038.6614,0.100655,29.036,-1486.4966574651,-1493.884320922,-1501.588248915,-1390.5555514371
C1CC2(C1)CC1CC2O1,1.6371,81.04,-0.2404,0.0892,0.3296,1070.1683,0.184888,30.279,-2019.0158550811,-2033.0802142981,-2044.934486817,-1876.253165018
OC12CCC1(O)C1OC21,1.5205,66.79,-0.2273,0.0663,0.2936,926.4818,0.134958,31.071,-1651.5810976761,-1661.783766507,-1671.266055006,-1535.2089261171
CC1C2C=C(C)C(O)C12,1.3823,84.2,-0.2198,0.0176,0.2374,1113.2297,0.182085,35.323,-2038.200060229,-2051.0916051251,-2062.946505153,-1896.4966053581
CC12CC1OC(=N)C2=O,4.6514,71.63,-0.2533,-0.0664,0.1869,1024.2197,0.123962,29.957,-1635.7283378091,-1644.975310433,-1653.8652304361,-1526.3045734071
CCC1NC1(C#N)C#N,4.6949,76.09,-0.2968,-0.0317,0.2651,1305.3019,0.12352,32.381,-1626.140000289,-1634.610116771,-1643.500036774,-1517.863949848
CC(=N)Nc1conn1,4.9502,70.41,-0.2272,-0.0318,0.1954,1311.384,0.112639,29.607,-1458.798410205,-1466.944732043,-1475.241656041,-1356.188138525
C#CC1C(C#C)C1C#N,3.8151,78.12,-0.2624,-0.0053,0.2571,1066.7353,0.09838,32.029,-1556.1074858531,-1563.0508729381,-1570.754173422,-1461.3241339301
C(=O)n1nnc(=O)nn1,2.7965,60.37,-0.2725,-0.1294,0.1432,1042.0558,0.052223,24.33,-1005.5831725,-1010.125082642,-1015.457026615,-934.715443585
CCC1CC=CC11CC1,0.1985,91.71,-0.2179,0.0295,0.2474,1292.7529,0.206515,35.326,-2219.2690371971,-2234.0751120521,-2247.11600409,-2064.625719237
CC1OC11C=CCC1O,1.9984,78.14,-0.236,0.0088,0.2448,1151.9998,0.158223,33.401,-1857.6123826641,-1868.962137947,-1879.631045965,-1729.1292874051
CC12CC(C1)COCC2,1.1597,84.87,-0.2463,0.0794,0.3257,1113.4636,0.208377,33.457,-2164.117271187,-2179.5282647181,-2192.569156756,-2008.0344475811
CC1C(C)C(CO)C1O,2.8721,80.31,-0.2527,0.0497,0.3023,1260.6681,0.20518,38.574,-2103.7433752791,-2117.8478950721,-2130.8887871101,-1949.0580142161
CC(C)(CCO)C#N,5.1211,71.76,-0.278,0.041,0.319,1197.8034,0.163402,34.936,-1786.0738466281,-1796.7973479291,-1807.466883456,-1660.6504852531
CC12CC(=N)N1C2C#N,4.8279,75.67,-0.2619,-0.0171,0.2448,1055.8473,0.123766,30.776,-1612.420771022,-1621.47070582,-1630.360625823,-1503.1225084201
CC1CC11CN2CC12C,1.7023,86.35,-0.219,0.0845,0.3035,1201.7098,0.193461,35.427,-2071.04952887,-2084.9017900451,-2097.349686078,-1922.5614466911
c1coc2c1COC=N2,2.5589,70.77,-0.201,-0.023,0.178,965.1204,0.104172,24.548,-1522.657491099,-1531.0460314111,-1538.749959404,-1425.9690218521
CC1(C=O)C2CC3C2N13,2.3792,74.7,-0.246,-0.0266,0.2194,978.6492,0.146819,30.303,-1762.7901251831,-1773.846206254,-1783.922118267,-1640.329233797
OC12CC3C1C2C31CC1,1.0356,79.41,-0.2302,0.08,0.3102,1075.4492,0.15933,31.227,-1865.61563245,-1877.7867970141,-1888.455077523,-1736.088362215
CC1CCCN(C1)C=O,3.9933,84.52,-0.2358,0.0341,0.2699,1372.0082,0.196339,34.028,-2086.022521119,-2100.0065591841,-2112.454455217,-1937.488630783
OC1COCC(C1)C#C,0.3409,76.65,-0.2445,0.0495,0.294,1180.3241,0.159205,33.69,-1841.4609285131,-1852.8646495701,-1863.533557588,-1712.750674996
CC12CC(C1)CC(=O)O2,4.4019,75.21,-0.2572,0.0139,0.2711,1047.3417,0.160144,30.906,-1889.2990771281,-1901.3748603241,-1912.043768342,-1759.7523541141
CC1OC1(C)C#CC#C,1.9215,93.95,-0.2426,-0.0252,0.2174,1694.7172,0.131672,35.95,-1746.5928628751,-1755.455799991,-1764.938715999,-1632.666721398
OCCC1(O)C2COC12,1.1874,70.94,-0.2324,0.0607,0.2931,1310.2798,0.157628,34.102,-1769.0997281781,-1780.2442880181,-1790.9125685271,-1640.861361429
CC1=C(F)C(=N)C=NO1,1.4903,72.06,-0.2366,-0.0606,0.1761,1059.1175,0.099708,28.679,-1416.788565182,-1424.3211832181,-1432.0244837021,-1320.6253209681
COC(C)C1CO1,1.5588,60.83,-0.2546,0.0868,0.3415,898.1034,0.146169,28.463,-1539.7364035521,-1549.6962264,-1559.180397426,-1429.115351978
CNC1C(CO)OC1=O,3.4562,68.57,-0.2423,-0.0007,0.2416,1304.7553,0.147069,33.158,-1700.5111119511,-1710.648519846,-1720.7244318591,-1578.913672949
CCC1C(O)CC11CC1,1.4369,86.29,-0.2491,0.0699,0.319,1331.8,0.204805,37.381,-2148.9623013281,-2163.2757816181,-2176.316046147,-1994.59383231
CC1C2CC1(C#C)C2=O,3.0958,81.09,-0.2365,0.0046,0.2411,1101.1903,0.134482,32.213,-1747.5203211771,-1757.3552697341,-1766.837558233,-1632.2211900081
CN1C2C1C1C3CN1C23,1.1261,79.7,-0.2187,0.079,0.2977,1057.1977,0.161581,28.249,-1795.776390786,-1808.445169987,-1819.114078005,-1665.417671126
CC12CN1CCC21CO1,2.2763,78.05,-0.2323,0.081,0.3134,1033.0178,0.171441,32.21,-1906.3980698691,-1919.095714484,-1930.357618507,-1770.3666688491
CC1(O)CC2C3OC1C23,1.5601,73.05,-0.2277,0.0728,0.3005,957.9812,0.159396,31.399,-1840.9413510611,-1853.0152517301,-1863.684159748,-1711.221435563
Cc1cocc(c1=O)C,3.0041,78.09,-0.2344,-0.031,0.2034,1142.0384,0.135974,31.389,-1776.6637216641,-1786.434036794,-1795.916952802,-1661.2836418341
CCOC(C)CC#N,4.3583,72.7,-0.2655,0.0376,0.303,1254.1105,0.16319,33.65,-1788.0392048161,-1798.820436945,-1809.489344963,-1663.154873672
CCC1(C)COC1=O,3.916,67.07,-0.2661,0.0137,0.2797,935.6563,0.152965,30.8,-1734.8151464541,-1745.4890745441,-1755.565614066,-1615.0230508451
CCC(=O)C(C)CC=O,3.5538,80.56,-0.2483,-0.0282,0.2201,1721.0894,0.178145,37.928,-2010.8419228471,-2022.487862378,-2034.342762406,-1872.142981068
CNC1C(CC1=O)C#N,1.567,74.71,-0.2398,-0.0433,0.1965,1305.9737,0.134941,32.402,-1692.687957248,-1702.0823944871,-1711.565310495,-1577.841887577
CCC1CCC2(CC2)C1,0.2264,93.15,-0.2581,0.0856,0.3436,1572.9184,0.230069,36.883,-2348.8038375401,-2365.0600856941,-2379.286969742,-2181.7007008761
CC12OCC3C=CC1C23,1.2195,78.97,-0.2108,0.0161,0.2269,941.9885,0.161222,29.366,-1911.7218562251,-1924.178537384,-1934.847445402,-1781.880203981
CC12C(OC1=O)C1CN21,3.3379,67.85,-0.257,-0.01,0.247,917.3317,0.124169,28.53,-1603.0683768861,-1612.668009568,-1621.557929571,-1493.130682613
OCC12CC1COC2=N,3.8144,73.14,-0.2537,0.0163,0.27,1071.1952,0.149618,30.438,-1755.2800974711,-1766.3537487941,-1776.429660807,-1632.4251304331
CC1(N)C(N)C1C#N,4.4134,69.39,-0.2401,0.0256,0.2657,940.6123,0.141922,32.9,-1598.013164382,-1607.477882629,-1616.961426146,-1484.620405555
CCC(CC=O)CC#C,2.1423,85.11,-0.2519,-0.0257,0.2262,1573.0553,0.178763,38.241,-2026.7492759971,-2038.62613884,-2050.480411359,-1887.4228252181
CC1OC2C1CC2=O,3.712,64.77,-0.2339,-0.0331,0.2008,867.7288,0.129697,27.108,-1574.795331382,-1584.489090414,-1593.379010417,-1467.672014974
OC1CCC2(CC12)C#N,4.6532,76.57,-0.2747,0.0267,0.3014,1186.2842,0.14912,31.457,-1811.8418762041,-1822.722882264,-1832.798794277,-1689.4154978131
COCC1OCCC=C1,0.5048,82.31,-0.2419,0.0236,0.2655,1533.0934,0.182693,33.65,-1982.6648862201,-1995.5689812961,-2007.423881324,-1841.4615560221
C1C(=O)CN(C=N1)C=O,1.9904,69.91,-0.247,-0.0488,0.1982,1193.6022,0.112976,28.296,-1542.8024125261,-1551.110631686,-1559.406928175,-1440.653359961
CC12CC=C(C#N)C1N2,4.5564,80.86,-0.2499,-0.0531,0.1967,1209.6164,0.137102,30.465,-1746.7516226521,-1756.8733428221,-1766.35625883,-1630.8049021951
O=C1C2C3C2C2C3C12,3.4248,62.99,-0.2208,-0.0111,0.2097,676.3528,0.109232,22.102,-1492.413439826,-1501.551853393,-1509.256408895,-1397.3113133311
CC1(CO)C(O)C1C#C,2.3758,79.12,-0.2449,0.0362,0.2811,1272.3875,0.155179,38.213,-1826.5594722901,-1836.826147039,-1847.4950550571,-1699.151927457
CCNC(=O)CC=O,3.8913,67.72,-0.2467,-0.026,0.2207,1405.6316,0.140027,31.595,-1629.15141598,-1638.365130627,-1647.848674144,-1517.878382555
CCC1CNC(OC)=N1,1.4412,80.91,-0.214,0.0602,0.2742,1443.7749,0.183484,34.784,-1954.8882003351,-1967.5268591041,-1979.381759132,-1813.497244946
NCC1(OC1C#N)C#N,2.0094,68.4,-0.2705,-0.0393,0.2312,1189.6362,0.099967,31.157,-1440.504012819,-1447.345115937,-1455.04904393,-1345.130174927
CC1(OCC1O)C#C,2.3499,66.86,-0.2495,0.0244,0.2739,909.2255,0.127608,31.325,-1550.056416566,-1558.927511299,-1567.818058811,-1443.730664097
CC(C)N=COC(=O)C,0.4846,82.79,-0.2598,-0.0176,0.2422,1935.6131,0.166931,37.299,-1905.8295467151,-1916.819739341,-1928.081643364,-1772.710414964
CC1=C(O)N=CC(=N)O1,2.3195,77.37,-0.2054,-0.0731,0.1323,1117.5547,0.112135,30.335,-1530.531474031,-1538.721721499,-1547.0186454971,-1427.8126432941
NC1=C(O)C=NNC1=N,2.0629,76.19,-0.182,-0.0229,0.1591,1053.2173,0.114786,31.208,-1477.675763452,-1485.965157342,-1494.26208134,-1374.066497444
CCC(C)C1=CC=NN1,2.7815,84.79,-0.2301,0.0287,0.2588,1439.4469,0.183946,34.527,-2011.8402896661,-2024.6151178881,-2036.470017916,-1870.891100613
CCC12CN1CC2C=O,1.5306,79.25,-0.2363,-0.0319,0.2044,1229.0438,0.169856,33.541,-1905.006254907,-1917.0312098741,-1928.293113897,-1770.680423349
CC1=CN=C2C3CC3N12,3.6135,78.81,-0.2089,0.0085,0.2175,1010.7207,0.137924,28.045,-1724.655148235,-1735.238715029,-1744.721631037,-1608.2597588431
NC(=O)C1OC2CCC12,3.8603,71.64,-0.2389,0.012,0.2509,1074.8671,0.148163,31.207,-1746.491833926,-1757.28247869,-1767.358390703,-1624.399290323
CNc1c(oc(n1)N)O,1.0004,69.78,-0.17,0.0414,0.2114,1237.1401,0.124788,32.864,-1539.4282966331,-1547.985636866,-1556.875556869,-1430.26243843
C1CC1(C#CC(=O)N)O,3.0968,78.86,-0.252,-0.0219,0.2302,1678.7687,0.122246,34.462,-1614.213564235,-1622.3856139421,-1631.275533945,-1506.882542348
CC1C2C3CCC1(C)C23,0.1842,87.91,-0.2464,0.0857,0.3321,1049.9314,0.207285,34.211,-2211.9190242801,-2227.1354900211,-2240.17575455,-2056.2980472981
C1C2CN1C1=NOC=C21,4.7192,70.2,-0.2543,-0.0021,0.2522,889.1308,0.116357,23.923,-1511.614587717,-1521.356037433,-1529.652961431,-1407.282431341
CCC(C)(C#N)C(C)=O,1.8633,79.46,-0.262,-0.0326,0.2294,1230.3618,0.167351,38.239,-1954.5581306011,-1965.5533432991,-1976.815247322,-1821.0330005271
CCC(=O)C(CO)C#C,3.0427,77.91,-0.2473,-0.0222,0.2251,1488.2308,0.15505,37.654,-1850.9444720301,-1861.084389961,-1871.7532979791,-1724.829595737
CC1OCCC(O1)C#C,1.4624,76.83,-0.2556,0.0335,0.2891,1155.6056,0.158694,33.394,-1845.6872016281,-1857.126690698,-1867.795598716,-1716.9198447921
OC1C2(O)COC12C#C,1.4228,69.9,-0.2298,0.0048,0.2346,1045.8173,0.109328,32.709,-1499.9341351911,-1507.781135236,-1516.078059234,-1397.687191222
CC(C)Cn1cncn1,3.2381,80.12,-0.2597,0.011,0.2707,1385.1935,0.172483,32.611,-1901.5944884741,-1913.7330225701,-1924.994926593,-1766.706408852
CN1CC1CC#C,1.2415,66.36,-0.2271,0.0507,0.2777,846.4976,0.13508,28.123,-1508.163915726,-1517.537017659,-1526.42819268,-1403.792853792
CNc1cc(c[nH]1)OC,1.6716,80.93,-0.1756,0.0542,0.2298,1521.4091,0.159654,34.503,-1820.219121354,-1831.1340129001,-1841.802920918,-1692.25999611
CC12C3C1C1C3OCC21,1.715,77.08,-0.2331,0.0959,0.3291,921.7762,0.161408,28.427,-1887.3832921511,-1899.9868104161,-1910.655718434,-1757.4732414261
OC1C2C1C1CC2C=C1,1.3054,77.97,-0.2352,0.0166,0.2518,997.237,0.162017,29.331,-1895.4593329811,-1908.0628512461,-1918.731759264,-1765.4626860141
NC(=O)C1(CC1)C1CN1,2.532,75.44,-0.242,0.0263,0.2683,1160.2819,0.159904,33.925,-1809.9982547621,-1821.282749109,-1831.951657127,-1681.389030194
Cc1cnn(c1C=O)C,1.7657,79.88,-0.2506,-0.059,0.1915,1158.7841,0.135958,31.316,-1716.971928039,-1726.4247236151,-1735.907639623,-1602.138408548
CC1(C)OC2CC2C=C1,1.1196,84.26,-0.2305,0.0163,0.2468,1105.0846,0.182085,34.421,-2036.745494367,-2050.031742424,-2061.886642452,-1894.538777278
CC(O)C1C2CCCC12,1.4064,84.7,-0.2488,0.0746,0.3235,1234.3795,0.207194,35.577,-2164.4335357231,-2179.101558598,-2192.142450636,-2009.930779779
CC1OCCOC(=O)O1,4.961,65.02,-0.2728,0.0251,0.2979,1049.1914,0.135964,30.098,-1657.8197921541,-1667.8172655421,-1677.3001815501,-1542.134115441
N=C1ON=NC(=C1)C#C,2.5848,78.37,-0.2601,-0.1095,0.1506,1143.8279,0.075532,28.023,-1277.06239117,-1282.950308117,-1289.4682441,-1194.003417403
OCC1C(=O)OC11CC1,3.6561,68.7,-0.2756,0.0001,0.2757,1180.4722,0.135087,31.31,-1687.137012634,-1696.948743358,-1706.4316593661,-1571.70296703
CC(=O)CC(=O)C1CN1,2.4925,75.3,-0.2562,-0.051,0.2052,1366.5027,0.145705,33.249,-1757.756247985,-1767.7662715531,-1777.842183566,-1637.261969805
OC12CC3C(CC1)OC23,2.5305,73.03,-0.2339,0.0744,0.3083,915.9261,0.161317,29.555,-1845.8811019091,-1858.391121333,-1869.059401842,-1715.6742394271
CC1(CN1)C(C#C)C#N,3.5294,77.8,-0.2642,0.0136,0.2778,1166.7707,0.133963,34.317,-1708.545737187,-1717.76196187,-1727.244877878,-1593.852779712
CN=C1CN=C(N1)CO,2.4636,77.0,-0.224,-0.0072,0.2168,1362.0806,0.147621,33.217,-1714.336390239,-1724.473170625,-1734.549082638,-1592.678710373
CCc1cncc(n1)N,1.9991,84.04,-0.2189,-0.0323,0.1866,1261.6823,0.149584,31.954,-1795.6665767111,-1806.3543099991,-1816.430222012,-1673.456061416
CC(CC1(C)CO1)C#N,3.22,78.89,-0.2739,0.035,0.3089,1354.8821,0.168941,36.058,-1929.8775741221,-1941.4287597941,-1952.690663817,-1795.6596741121
CC1NC1(CO)C(N)=O,1.587,72.73,-0.2475,0.0147,0.2622,1212.9898,0.159566,35.561,-1772.25484343,-1783.140869562,-1793.809150071,-1643.736607667
CC1=CC(CC1=O)C#N,3.1433,76.96,-0.259,-0.0627,0.1963,1257.0544,0.124046,30.627,-1713.3606137441,-1722.2078631351,-1731.097783138,-1605.1642569461
C1OC2C3OC3COC12,3.1207,67.11,-0.2505,0.0592,0.3097,938.4305,0.137556,26.853,-1656.0364115761,-1666.784385728,-1676.267301736,-1539.6391396571
CCC(C)C1=CC=NO1,3.0227,81.72,-0.2498,-0.0047,0.2451,1400.462,0.170734,33.521,-1932.5350747371,-1944.5330468171,-1955.79495084,-1798.1232744461
CCC(=NO)CC1CC1,0.6209,86.12,-0.2386,0.0153,0.2539,1594.0981,0.192658,37.676,-2022.3014922051,-2035.3988600531,-2047.846128577,-1875.3821825261
CCC1NC1C(O)C#C,2.2477,82.43,-0.2475,0.0295,0.277,1557.0073,0.168362,37.515,-1884.437137396,-1895.67331355,-1906.935217573,-1751.022448906
CC1OC1(CC#N)C=O,5.8802,70.63,-0.2738,-0.0535,0.2203,1214.8955,0.121245,32.46,-1627.9214983401,-1636.3043910711,-1645.193683565,-1520.152475171
OC1C2NC(=O)OC12,4.2551,52.96,-0.2534,0.0402,0.2936,735.0302,0.096564,24.609,-1309.559199753,-1316.982631223,-1324.09419072,-1221.357789731
OCC1=NCC(O)CO1,4.0426,69.95,-0.2566,0.018,0.2746,1356.089,0.148003,32.482,-1704.02578986,-1714.491384962,-1724.567296975,-1581.7475035931
CN=CNC(=O)C1CC1,1.9914,86.54,-0.2454,-0.0128,0.2327,1833.7906,0.15892,33.991,-1833.023442499,-1843.94147159,-1854.610379608,-1705.165346204
OC12COC1C(=O)OC2,5.5967,60.5,-0.2585,-0.014,0.2445,973.2327,0.112363,28.253,-1512.5288683301,-1521.009024956,-1529.305948954,-1409.8978888531
C1NC11C2CCC1O2,2.4616,67.3,-0.2416,0.0759,0.3174,791.9453,0.144536,25.598,-1613.939342802,-1625.101472894,-1634.585016411,-1499.093273131
CC1C2OC3COC2C13,1.8972,73.6,-0.2259,0.0857,0.3116,965.1169,0.161839,28.263,-1850.2912351611,-1862.886595809,-1873.555503827,-1720.170968921
CN1CC2(C1)OC2CO,2.1394,77.03,-0.2191,0.0702,0.2893,1538.8142,0.169213,34.411,-1838.8078204611,-1850.700998538,-1861.962902561,-1704.010729644
CC1CCOCC1(C)O,0.5154,81.01,-0.2383,0.0707,0.309,1171.5296,0.2058,37.394,-2122.6395537961,-2137.15760202,-2150.198494058,-1967.213732113
CN1C2CC3C2OCC13,2.0216,77.69,-0.205,0.0906,0.2956,944.2852,0.174137,28.9,-1905.756755671,-1919.2155687031,-1930.477472726,-1768.864412303
O=C1NC2=NCC3C2N13,3.6318,66.29,-0.2528,-0.0533,0.1995,838.7049,0.1034,24.581,-1420.554246691,-1429.1718277881,-1436.875755781,-1322.867410625
N=C1OCC(=O)C2OC12,0.4695,64.43,-0.2677,-0.058,0.2097,990.9641,0.101352,26.914,-1448.612056608,-1456.508629864,-1464.211930348,-1352.131920349
O=CC1C2CC(C=O)N12,3.9695,70.26,-0.2432,-0.0474,0.1958,942.3823,0.122731,29.205,-1597.2036777721,-1606.426805054,-1615.316725057,-1487.9054151701
CC1C2C1C(CO)C2C,1.3682,86.03,-0.2443,0.0772,0.3215,1345.7549,0.20506,37.31,-2143.0593241651,-2157.3276238071,-2170.367888336,-1988.6368893731
c1c(c(on1)N)CCO,4.9531,71.51,-0.2009,0.0213,0.2222,1204.6542,0.136838,31.946,-1636.1437487671,-1645.872648303,-1655.355564311,-1520.393438627
CCC#CCNC(=O)C,3.6832,87.06,-0.239,0.0309,0.2699,2214.7324,0.168308,37.812,-1936.0372024661,-1946.6778725791,-1957.939149093,-1805.8974834471
CC1(C)CC2(CN2)C1=O,3.9606,80.95,-0.2288,-0.0254,0.2034,1182.9543,0.169246,35.102,-1917.951138068,-1929.8273734021,-1941.088649916,-1783.1421245801
N#CC1OC11CCC=C1,4.2596,76.45,-0.2618,-0.0174,0.2444,1166.092,0.124634,29.054,-1679.460695037,-1688.774811124,-1697.664731127,-1570.700835157
COCC12CC3C1CN23,1.9388,80.69,-0.2244,0.0806,0.305,1226.0881,0.170749,31.339,-1854.5463736901,-1867.1291841581,-1878.391088181,-1719.199584989
CC1(C)C(CO)NC1=O,4.0228,76.06,-0.2399,0.041,0.2809,1269.9268,0.168955,36.919,-1890.8647120831,-1902.2464703251,-1913.5083743481,-1756.3820032751
CC12OC3(C)C4C1N4C23,0.5561,73.79,-0.241,0.0693,0.3103,947.1064,0.146901,30.038,-1751.2621573441,-1762.5968524111,-1772.672764424,-1628.039470032
O=CC1CC11CC=CC1,3.3231,82.3,-0.2427,-0.0173,0.2254,1285.8082,0.159342,31.266,-1920.1235742261,-1931.8768177961,-1942.545725814,-1791.705739903
CC1CC(=O)CC(=N)O1,3.8266,74.37,-0.2525,-0.0279,0.2245,1201.184,0.147192,32.009,-1779.2252134021,-1789.879688713,-1799.9556007261,-1657.118237092
COCc1c(cno1)N,3.8288,72.7,-0.207,-0.0027,0.2043,1318.5738,0.136013,31.72,-1622.034836411,-1631.560423031,-1641.043339039,-1506.811633831
OC12C3C1C1(C#N)C2N31,5.1922,66.97,-0.2429,-0.0107,0.2322,1013.4405,0.088618,26.678,-1360.4413945271,-1367.6935160401,-1374.803820519,-1270.257683574
N#CC12CC3C(CC1)C23,4.2984,78.96,-0.2754,0.0313,0.3067,1012.1663,0.150634,28.556,-1853.735004553,-1865.32070322,-1875.396615233,-1730.723787774
CC1C(=O)CCCC1=O,3.5601,76.23,-0.2466,-0.0357,0.2109,1143.4553,0.159126,32.555,-1901.8655723621,-1913.283726126,-1923.952006635,-1773.4502480751
C1CC2(C1)C=CC(=O)N2,4.4378,79.56,-0.2407,-0.0276,0.2131,1173.1137,0.149263,30.299,-1826.473503557,-1837.601748163,-1847.677660176,-1703.979981703
O=CC12C=CC3OC1C23,2.4167,72.4,-0.2298,-0.0276,0.2022,945.217,0.112111,27.241,-1588.4555748031,-1597.4182858501,-1605.714582339,-1485.286192604
CC1CC(CO)C1C,1.2808,77.65,-0.2591,0.0754,0.3345,1109.0476,0.199417,35.064,-2006.638867565,-2020.2683630451,-2032.716259078,-1860.9940286651
c1c2c([nH]n1)CCC=C2,2.6323,81.32,-0.2006,-0.0034,0.1973,1051.6565,0.140866,27.237,-1767.622571992,-1778.4860078,-1787.968923808,-1650.8481671641
COc1c(n[nH]n1)OC,0.8096,68.56,-0.2087,0.0108,0.2195,1242.9496,0.124111,31.193,-1515.193899053,-1523.592479509,-1532.482399512,-1406.782934177
CCC12CC1C(CO)C2,1.1118,86.39,-0.2422,0.0791,0.3213,1552.001,0.20522,36.955,-2146.0996052701,-2160.3854751641,-2173.426367202,-1991.9338216591
COC1C(C)CC1O,1.2762,71.3,-0.2392,0.0692,0.3084,1026.3187,0.176022,33.047,-1824.3349528851,-1836.496077305,-1847.757981328,-1691.529575634
CC12C3C4C1C4(C#N)N23,5.2469,74.8,-0.2438,-0.0076,0.2362,1046.0233,0.112087,28.085,-1550.032571224,-1558.7907143371,-1567.087638335,-1447.009398622
OC1C=CN2CCN=C12,2.8853,75.39,-0.2062,-0.0077,0.1985,1036.5416,0.138293,28.889,-1695.228741189,-1705.54436164,-1715.027277648,-1578.983953957
Cc1c(ccc(=O)[nH]1)N,4.9679,81.79,-0.1896,-0.0319,0.1577,1189.2148,0.137581,32.089,-1736.3224230721,-1746.08771813,-1755.570634138,-1620.5520326441
CC1(C)C=CC2CC1C2,0.1826,89.82,-0.2308,0.0227,0.2535,1071.1779,0.207417,34.558,-2218.209802005,-2233.4770959751,-2246.517360504,-2062.4476354981
OC1C=CC2CC3C1N23,1.9559,75.16,-0.2253,-0.0036,0.2216,915.3109,0.150322,28.838,-1771.8626503051,-1783.413835977,-1793.48974799,-1648.5878797461
CCC12CC1COCO2,1.544,77.88,-0.2357,0.0751,0.3108,1201.6518,0.183311,33.149,-1978.5766650851,-1991.8767183401,-2003.7316183681,-1836.4546617111
CC12CC(OC1=N)C2O,2.3533,72.47,-0.2544,0.022,0.2764,966.2269,0.148311,31.449,-1749.4511663701,-1760.448261595,-1770.5241736081,-1626.424889375
COC1C2C3CC1N23,1.5743,67.24,-0.2458,0.0685,0.3144,867.0925,0.143318,26.085,-1605.3932977311,-1616.179549932,-1625.663093449,-1491.293336261
O=CCCC12CC1CC2,2.7202,84.57,-0.2434,-0.0192,0.2242,1669.9336,0.18168,33.654,-2028.3569540551,-2041.2717167841,-2053.126616812,-1887.8043506901
OC1CC2C3OC(C1)C23,3.0985,72.99,-0.2409,0.071,0.3119,926.0766,0.162452,28.774,-1843.955904297,-1856.5945630661,-1867.263471084,-1713.743394234
CCC1CCC(CO)O1,2.7818,82.0,-0.2437,0.0786,0.3222,1436.3037,0.206179,36.334,-2122.5021293251,-2136.8099620341,-2149.8508540721,-1968.4725151671
CN=C1OCC2C1N2C,2.358,79.39,-0.2343,0.0168,0.251,1145.2652,0.159611,31.954,-1802.4945021401,-1813.930853665,-1824.599134174,-1673.697652381
CNC1=C(OC)ON=N1,2.9896,74.73,-0.2305,-0.0602,0.1704,1323.7027,0.121209,33.876,-1517.915405586,-1525.715342456,-1534.60463495,-1410.404288616
COc1nc(=O)cco1,3.8308,66.35,-0.249,-0.0377,0.2113,1127.152,0.101637,27.507,-1481.6460128951,-1489.278404862,-1496.982332855,-1385.477748609
COC1CC11CC(C)C1,1.1315,86.92,-0.2308,0.0761,0.3069,1350.0685,0.204201,36.79,-2142.032091932,-2156.3116867361,-2169.352578774,-1988.145549826
Cc1cn(nc1C#N)C,6.5801,80.1,-0.2534,-0.0245,0.2288,1241.0339,0.124901,30.813,-1657.9227036301,-1666.5227144751,-1675.412634478,-1549.9949206841
CNc1c([nH]cn1)C#C,1.7309,85.37,-0.1779,0.0023,0.1802,1216.1538,0.124797,32.476,-1632.617775696,-1641.246651955,-1650.136571958,-1523.942002022
CC1CCC1C#CC=O,3.9308,88.74,-0.2611,-0.0567,0.2043,1663.1352,0.157616,33.915,-1896.669797842,-1907.4660901871,-1918.134998205,-1770.3710614121
CC1(C)OC1C(O)C#N,4.4276,73.27,-0.2791,0.0019,0.281,1355.5931,0.144095,35.946,-1744.8113648241,-1754.437352884,-1764.513264897,-1624.1319714891
CN1CCC=CC1C#N,4.381,82.06,-0.2344,0.0004,0.2348,1182.4897,0.16056,32.084,-1872.591650003,-1884.1641709811,-1894.833078999,-1743.719499164
CC12OC3C=CC1C23O,1.9466,73.48,-0.2223,0.0006,0.2228,941.2249,0.135269,30.674,-1709.460645309,-1719.7869334131,-1729.269849421,-1593.0759235701
c1c(c2n(n1)CCO2)N,3.156,71.93,-0.1884,0.0344,0.2228,1047.6837,0.127765,28.113,-1577.1353124431,-1586.542927371,-1595.432847374,-1467.50509758
CC(C)CC(C)CC#C,0.7459,95.53,-0.2581,0.055,0.3131,1880.9215,0.225592,42.672,-2330.8156645461,-2345.7648114531,-2359.991695501,-2164.9869986611
Cc1nc([nH]n1)CCO,1.6083,74.83,-0.2469,0.0157,0.2626,1575.1226,0.14856,32.578,-1725.063029085,-1735.2280473761,-1745.303959389,-1603.857783208
Cc1c(nc([nH]1)C)NC,2.8421,85.81,-0.1649,0.0406,0.2055,1355.4754,0.17075,36.105,-1909.34045957,-1920.6557018581,-1931.917605881,-1775.354110381
COC1OCC(C)C1C,0.5752,81.41,-0.2545,0.0786,0.3331,1213.8048,0.205323,36.846,-2119.980798163,-2134.112300843,-2147.152565372,-1965.841997439
CC12C3C4C(CC14O)N23,1.1772,74.07,-0.2232,0.0637,0.2869,902.16,0.147426,30.3,-1748.0336235391,-1759.3256479941,-1769.401560007,-1624.8435666951
CC(C#C)C1=NC=NO1,1.7283,71.87,-0.2786,-0.0293,0.2493,1156.7935,0.111898,29.693,-1544.5130020601,-1552.6292034661,-1560.9261274641,-1442.7404548951
C1C2C3CC4(COC34)N12,1.1571,74.2,-0.2306,0.0562,0.2868,881.679,0.150524,26.681,-1722.0164728901,-1734.2089727601,-1744.284884773,-1597.9334707391
CCOCC1CN=CO1,2.2905,75.89,-0.2473,0.0246,0.2719,1627.3313,0.171066,32.743,-1878.7851638331,-1890.724150067,-1901.98605409,-1744.7197485101
CN1C2C3C2C1C3C#C,0.6601,82.35,-0.2086,0.0544,0.263,1101.5949,0.146983,31.211,-1781.800510338,-1792.8760441881,-1802.951328692,-1659.289418232
C1NC1C1CN=CO1,2.6969,63.45,-0.2457,0.0258,0.2715,871.2858,0.133172,25.304,-1526.760144941,-1536.679807213,-1545.570354725,-1419.257185588
OC1=CC(O)=NC(=N)N1,4.0572,69.78,-0.2048,-0.0162,0.1886,1105.0668,0.103479,28.8,-1444.1379174381,-1451.954797051,-1459.658725044,-1347.081727917
CC#CCC(C)OC=O,3.9146,81.33,-0.2553,0.0145,0.2698,1575.6361,0.155462,36.606,-1867.2979840791,-1877.3594633851,-1888.027743894,-1741.5583581681
CC1C(O)C2(CO2)C1O,1.409,70.64,-0.254,0.0471,0.3011,1062.3744,0.157795,34.458,-1786.9021585081,-1798.107586721,-1808.776494739,-1658.0814634071
CC12CC3C(C1)C23C=O,3.2233,81.69,-0.2404,-0.0204,0.22,1079.5077,0.158825,31.392,-1895.2798654071,-1907.0393840671,-1917.708292085,-1766.5294513141
CC1N(C)C1(C=O)C#C,1.26,81.83,-0.2362,-0.0415,0.1947,1154.3004,0.143348,36.203,-1764.874082572,-1774.644397702,-1784.720309715,-1643.456111144
COC(C)C1CCC1O,2.34,81.72,-0.2419,0.0704,0.3123,1275.291,0.204762,37.612,-2101.2232991351,-2115.3422516351,-2128.383143673,-1946.9094234001
CCC1(COC1)CC#C,2.0812,83.53,-0.2413,0.0489,0.2902,1296.7903,0.180563,36.372,-2004.9075702341,-2017.3975093701,-2029.252409398,-1864.2005996551
CC1C2OC2C(C)C1=O,2.8346,74.46,-0.245,-0.0197,0.2253,1080.1276,0.158458,32.474,-1876.2199070411,-1887.708341813,-1898.377249831,-1747.551069118
CC1C2C3OC3C(C)C12,1.7828,80.91,-0.2516,0.0744,0.3261,1030.8238,0.18345,32.832,-2022.951591529,-2036.434877412,-2048.28977744,-1880.6080774781
C1C2CC1C1CC(C1)O2,1.2598,80.6,-0.2366,0.0706,0.3072,928.0895,0.187155,28.843,-2011.7474183341,-2026.3683780341,-2038.223278062,-1868.0968030361
CC1=NC2COC2CO1,1.3832,73.36,-0.2453,0.0231,0.2684,1065.7194,0.148945,29.426,-1751.0205663791,-1762.09547272,-1772.171384733,-1628.353852041
CCN=C(C(=O)N)NC,1.9007,81.8,-0.2159,-0.021,0.1949,1466.4283,0.169444,38.329,-1850.973337444,-1861.91960444,-1873.181508463,-1717.16582832
c1c(n(c(n1)O)C=O)O,4.5374,62.09,-0.2096,-0.0515,0.1581,1018.6035,0.089648,28.093,-1370.4256902261,-1377.170784467,-1384.281716455,-1280.358695947
N=C1OCC11CCC=C1,2.6114,78.66,-0.2504,0.0099,0.2603,1101.6123,0.149417,29.531,-1808.351671146,-1819.510663693,-1829.586575706,-1685.921527701
CC1OCC(C)(O)C=C1,1.8706,81.02,-0.2412,0.0106,0.2518,1228.3993,0.181624,35.923,-1996.1375044501,-2009.0378344721,-2020.892106991,-1854.1635932
OCC1OC=NC1C#C,0.359,70.26,-0.2573,0.0055,0.2628,1145.6304,0.123821,31.126,-1603.7711869661,-1612.637261627,-1621.52718163,-1495.385949959
CC12C3CN1C(=O)C2N3,4.8346,71.81,-0.2301,-0.0138,0.2163,925.7854,0.137045,28.816,-1657.266956725,-1667.8116179611,-1677.2945339691,-1540.474981645
C1CC11CC2COCC12,1.4623,81.99,-0.2464,0.0793,0.3256,1110.2407,0.184647,30.871,-2026.1587900281,-2040.0072861491,-2051.862186177,-1883.8930870931
O=CCNC(C#C)C#N,2.5995,72.82,-0.2671,-0.0442,0.223,1578.6893,0.109453,33.03,-1536.590073426,-1543.81646707,-1552.113391068,-1436.074426788
N#CC12CCC3C1CN23,4.4886,76.7,-0.25,0.0075,0.2575,967.6865,0.138769,27.418,-1711.638101539,-1722.4739269511,-1731.95621545,-1594.888169562
CC1CNC2=CC=NN12,3.3804,78.34,-0.1973,0.0411,0.2384,1054.0108,0.1517,28.956,-1768.277691388,-1779.6123864551,-1789.688298468,-1645.031158734
C1OC11C2C3CCC2C13,1.896,79.43,-0.2523,0.0976,0.3499,1075.3992,0.161501,28.144,-1875.5359222311,-1888.186503671,-1898.855411689,-1745.662894537
CC1OCOC(=O)C1=O,4.619,62.02,-0.2616,-0.0884,0.1732,1061.7687,0.111743,29.222,-1533.9488880451,-1542.180551107,-1550.476847596,-1431.6793537521
CC1(C=CCOC=N1)C,1.7992,82.39,-0.2385,0.0025,0.2409,1132.8137,0.170712,34.075,-1928.3539822701,-1940.5182442351,-1951.780148258,-1793.3422833751
CC#CC12CC1CC2=O,3.1416,85.92,-0.2324,-0.0106,0.2218,1402.5954,0.134269,32.185,-1770.6728932411,-1780.1551817401,-1789.638097748,-1656.7680870701
CCC12CC(C1C)C2=O,3.0332,83.13,-0.2319,0.0149,0.2468,1204.615,0.181715,34.846,-2024.9671504371,-2037.8310849371,-2049.685984965,-1883.669693889
COCC1C2NC2C1O,1.8591,75.47,-0.2393,0.0741,0.3134,1366.3045,0.170802,33.458,-1834.422787569,-1846.511748454,-1857.773024968,-1699.5460031091
CC1(O)CC(C1)C#N,5.1423,69.4,-0.2757,0.0316,0.3073,1078.4209,0.141282,30.843,-1658.044440376,-1668.003008206,-1677.486551723,-1544.629091225
CCOC(C)C1COC1,2.911,82.4,-0.2353,0.0737,0.3091,1488.9186,0.204003,37.015,-2096.430385393,-2110.3209246171,-2123.361189146,-1943.165077197
CC1(O)C2C3OCC1C23,1.3594,73.46,-0.2314,0.0766,0.308,952.6032,0.159658,31.234,-1840.9394685341,-1853.0736100671,-1863.742518085,-1711.1015813441
N#CCN=C1CC2CN12,1.398,75.5,-0.2523,-0.0081,0.2443,1203.771,0.124448,29.451,-1603.685845742,-1612.837436998,-1621.726729492,-1494.976814091
CCc1nccc(n1)O,0.9119,77.79,-0.2524,-0.0264,0.226,1232.6825,0.137975,29.95,-1740.5524612411,-1750.6158230741,-1760.098739082,-1625.0832751331
C#CC12CC=CC1CO2,1.7017,79.21,-0.2471,0.0127,0.2598,1014.2696,0.135948,30.031,-1760.464576829,-1770.7877273881,-1780.270643396,-1644.6452406991
CC1(CC1)C12CC1OC2,1.8595,81.76,-0.2257,0.0821,0.3077,1168.7768,0.181995,33.708,-2001.7869679771,-2015.0769810881,-2026.931253607,-1860.0684528901
CCOCC1CC1CO,2.1223,84.71,-0.2485,0.0766,0.325,2105.632,0.203612,38.49,-2093.6837785001,-2107.2455030081,-2120.286395046,-1940.892239599
COc1cccc(=O)o1,3.3883,74.64,-0.2144,-0.0428,0.1716,1144.7869,0.112518,29.009,-1599.0592218851,-1607.42077931,-1615.717703308,-1496.613357563
CC1(CN(CC1=O)C)C,2.6012,83.05,-0.2215,-0.0155,0.2061,1227.9893,0.192722,36.804,-2069.315721503,-2082.7538267381,-2095.201095262,-1921.035344803
C1CC1C1CC2CC1O2,1.5514,81.9,-0.2396,0.0915,0.3311,1236.2024,0.184763,30.71,-2016.8220836171,-2030.7145053681,-2042.569405396,-1874.4992773631
CC1C=CCN(C)C1=O,3.2947,82.33,-0.2359,0.0152,0.2511,1176.5541,0.171685,33.534,-1958.137441937,-1970.2000474441,-1981.461323958,-1823.329055958
CC1(C)CC1(O)C1CN1,2.2626,83.13,-0.2328,0.063,0.2958,1254.8307,0.19258,38.022,-2027.0335375741,-2040.3542986261,-2052.802194659,-1878.9621213711
C1COCC(COC1)O,2.4144,74.76,-0.2386,0.0626,0.3012,1209.4176,0.183463,34.016,-1921.8686767551,-1934.948474351,-1946.803374379,-1779.7410258001
Cc1c(ccc(n1)F)O,2.5412,71.59,-0.2262,-0.0266,0.1996,1145.5279,0.112188,29.716,-1590.316766497,-1598.7222495521,-1607.0191735501,-1487.602328323
COCC(=O)C#CC#C,3.9811,88.74,-0.2649,-0.0794,0.1854,1983.3944,0.108297,33.603,-1572.1986991401,-1579.302728529,-1587.599025018,-1472.08591328
OCCCC1CC1CO,2.5914,83.54,-0.2579,0.0781,0.3361,2191.017,0.204028,38.943,-2095.3121643551,-2108.8249431611,-2121.865835199,-1942.6304395291
N=C1OCC2CN=CN12,3.3513,70.62,-0.2392,0.0041,0.2434,985.3888,0.128273,26.214,-1595.3500161861,-1605.2477156431,-1614.137635646,-1485.1286878451
C#Cc1nccc(=O)o1,2.5616,75.44,-0.2624,-0.0888,0.1736,1103.2518,0.077309,26.64,-1388.29463651,-1394.439832147,-1400.95776813,-1305.309081296
CC1(C)CC2CC1C=C2,0.1516,88.4,-0.2305,0.0225,0.253,1044.6448,0.208108,33.962,-2226.3743216041,-2241.8066504411,-2254.847542479,-2070.435197559
OC1C2C3C2C2(O)C3C12,0.8018,69.63,-0.2204,0.0736,0.294,953.6217,0.136534,29.513,-1700.1484117491,-1710.794101934,-1720.277017942,-1583.490723595
CCCCOCC=O,3.0254,73.76,-0.2557,-0.0265,0.2292,2036.4257,0.173498,33.915,-1839.179305789,-1850.5309435991,-1861.792847622,-1708.4980465031
CN1CC1(C#N)C(N)=O,6.0067,70.8,-0.2585,-0.0064,0.2521,1116.1434,0.123406,33.14,-1586.936375514,-1595.42908232,-1604.319002323,-1478.052268852
CC12C(NC1=O)C2C#C,3.3334,75.89,-0.2439,-0.0028,0.2411,1047.45,0.122705,31.938,-1652.51357605,-1661.38655331,-1670.276473313,-1543.72234072
OC12C=CCC1NC2=O,3.1529,70.18,-0.2398,-0.0042,0.2356,970.6643,0.124809,29.856,-1642.8223270541,-1652.085614912,-1660.975534915,-1533.4129953591
OC1(CC1OC=N)C#N,5.1682,67.44,-0.2739,-0.0136,0.2603,1107.425,0.111586,30.855,-1505.1349297831,-1513.161397402,-1521.4583214,-1402.693458024
NC=NC(C#C)C(N)=O,0.6174,76.39,-0.227,0.014,0.241,1341.5386,0.122125,35.897,-1574.755170806,-1582.688139584,-1591.578059587,-1467.120434563
NC(=O)C1C(O)C1O,4.2133,58.52,-0.2414,0.0084,0.2498,874.0146,0.11841,29.535,-1432.080332003,-1440.470754842,-1448.768306349,-1331.407808115
OC12CC=C3COC1C23,1.0656,73.38,-0.2162,-0.0223,0.1939,931.5551,0.137055,28.571,-1695.7037655021,-1706.493155248,-1715.975443747,-1578.8609621931
CC12CC(CC(O)C1)O2,1.5043,77.51,-0.2333,0.072,0.3054,1072.6022,0.183591,33.4,-1987.9641997251,-2001.4788610581,-2013.333761086,-1845.2090397701
C#CC1C2CC1CC2,0.7769,77.7,-0.2481,0.0542,0.3023,913.8482,0.155775,27.774,-1788.984860879,-1800.719279179,-1810.795818701,-1668.31425267
CCC1(O)CC1O,2.0074,60.51,-0.2437,0.0723,0.3161,814.1813,0.146075,30.432,-1549.165353786,-1559.124549125,-1568.608720151,-1437.955071261
CN(CCO)C(=O)C#C,5.1621,77.98,-0.2475,-0.0396,0.2079,1334.6664,0.145375,35.536,-1739.4938535581,-1749.185730063,-1759.2616420761,-1618.747944269
C#CC1CC2CC2C1,0.8015,76.03,-0.256,0.0522,0.3082,883.6491,0.155275,28.69,-1794.840147358,-1806.344269855,-1816.420809377,-1674.450035672
CC1=CC2OC2C2NC12,3.2297,77.69,-0.2383,0.0007,0.239,1041.2811,0.149114,29.62,-1779.6487819771,-1790.9809670081,-1801.056879021,-1656.646977833
C1C(=O)OCOC=N1,3.4216,54.95,-0.2658,-0.0102,0.2556,798.0543,0.097135,23.597,-1315.747066002,-1323.2194431741,-1330.331002671,-1227.700023194
O=CNC1C2OCOC12,3.6648,66.43,-0.2388,0.0273,0.2661,1163.8422,0.125017,28.254,-1566.0886440071,-1575.425977927,-1584.31589793,-1457.179436985
CC(C)(c1cnco1)O,3.2465,73.51,-0.235,0.0073,0.2423,1153.7809,0.146448,33.388,-1772.5284373541,-1782.8785708,-1792.953855304,-1650.617243852
OC1(CNCC1=O)C#C,2.1144,70.27,-0.2341,-0.043,0.1912,1011.0831,0.123222,32.328,-1607.2689221321,-1616.114288996,-1625.004208999,-1498.2630787241
O=C1CCC11CC1C#N,6.1154,75.48,-0.2559,-0.0421,0.2137,1113.3094,0.12356,30.226,-1682.1815740611,-1691.2158211341,-1700.105741137,-1573.6827579251
CC1CC2(C)NC12C=O,2.6242,82.06,-0.231,-0.0323,0.1987,1165.275,0.169653,34.558,-1916.8235043951,-1928.8541069431,-1940.116010966,-1781.5469967021
CC1C(NCC1=O)C#C,2.4935,77.3,-0.2411,-0.0216,0.2196,1140.6866,0.146884,33.335,-1791.7948461811,-1802.1995729101,-1812.275484923,-1670.120851081
C1C2CC3C4N3CCC124,1.4939,81.16,-0.2208,0.0848,0.3057,904.1034,0.175058,28.198,-1954.5493454751,-1968.2591621071,-1979.52106613,-1817.5873486081
CC1C([NH3+])C1(N)C([O-])=O,5.4338,72.27,-0.2426,0.0265,0.2691,1198.5324,0.15977,35.691,-1777.7254668921,-1788.6391034201,-1799.3080114381,-1648.9261070971
CC1CCOC(C=O)=N1,3.9995,76.31,-0.2547,-0.0612,0.1935,1285.4147,0.147732,31.336,-1768.6058785951,-1779.249686253,-1789.3255982661,-1646.4719193981
CC1(C)CC2(O)CC12,1.1243,74.87,-0.2461,0.0821,0.3282,963.7709,0.175615,33.309,-1873.017728614,-1885.524610493,-1896.787142025,-1739.5032661931
Cc1cc(n(c1)C)NC,1.366,88.67,-0.1819,0.0531,0.235,1373.8571,0.182598,36.354,-2009.987255589,-2022.2970996421,-2034.15199967,-1869.202473894
OCC1=CC(O)C2OC12,1.3754,69.0,-0.2489,-0.01,0.2389,1208.7425,0.135714,31.18,-1666.9751484641,-1676.907988425,-1686.390904433,-1551.329632327
O=CC1C2NC(C#N)C12,6.5925,70.25,-0.2384,-0.0281,0.2103,1096.5586,0.112621,28.834,-1539.051791233,-1547.4428415811,-1555.73913807,-1436.6228696541
Cc1ccc(o1)C(C)C,0.1637,87.23,-0.2016,0.0275,0.2292,1375.9089,0.181557,35.711,-2071.6098944071,-2084.1901948391,-2096.045094867,-1930.8533506171
CC1C2CCC(C)C12,0.1498,80.92,-0.2559,0.0784,0.3342,953.4327,0.202054,32.088,-2070.701261375,-2085.1107505421,-2097.559274084,-1924.222463014
CC1(C)CC(=O)OC1=N,2.6416,73.01,-0.2748,-0.0132,0.2616,1109.9443,0.146979,32.767,-1794.4956449171,-1805.032148536,-1815.108060549,-1672.362940738
CCC1C(OC)C2CN12,1.7077,82.22,-0.2291,0.0757,0.3048,1284.6637,0.193521,35.324,-2016.1889270361,-2029.7299437471,-2042.177212271,-1868.308273569
CC12C3CC1(CN23)C=O,1.3418,76.62,-0.2402,-0.0385,0.2017,1044.4123,0.146958,30.638,-1767.7003831081,-1778.6077445461,-1788.683656559,-1645.4773176331
OC1C2CC1C2(O)C#N,3.9729,69.68,-0.274,0.0163,0.2903,1088.0718,0.123822,31.248,-1592.8387251681,-1601.9953364961,-1610.885256499,-1483.2718887141
CC1C2(O)CC=CC12C,1.3309,83.62,-0.222,0.0211,0.2431,1072.6,0.181296,36.098,-2040.135925494,-2052.991702377,-2064.846602405,-1898.232295252
OCC1(CCO1)C#N,5.0898,61.31,-0.2772,-0.0009,0.2763,888.1967,0.118521,28.031,-1464.4240283901,-1472.8050385941,-1481.102590101,-1364.3030849131
C1C2C3COC1CN23,0.8124,65.94,-0.2219,0.0865,0.3084,690.7541,0.146413,23.649,-1643.139219099,-1654.6797371181,-1664.162653126,-1527.8990737761
O=C1CC2N=COC12,1.7655,57.75,-0.2498,-0.0481,0.2017,748.167,0.096481,22.746,-1356.478047683,-1364.203310982,-1371.314870479,-1268.491245739
C#CCC1OCC2CC12,2.1172,81.0,-0.247,0.0597,0.3067,1292.9368,0.159332,32.087,-1887.325561323,-1899.0072688671,-1909.676176885,-1758.854388735
C1C2CC3=C(N=CO3)C12,1.9389,73.36,-0.2192,0.005,0.2242,971.368,0.128089,25.42,-1686.77556745,-1697.087422847,-1705.97734285,-1576.4074020031
COC1CN(C)C1C#C,1.8775,83.62,-0.2175,0.0372,0.2546,1330.2267,0.167906,36.029,-1876.760819799,-1888.285022584,-1899.546926607,-1742.4368707681
CC(=O)C1CC1(C)C=O,0.9,78.48,-0.2526,-0.0461,0.2066,1286.3734,0.155681,35.5,-1881.1119672051,-1891.7313020121,-1902.40021003,-1753.7301502411
COC(CC=O)CC#N,1.4643,73.85,-0.2566,-0.0349,0.2217,1547.2109,0.144194,34.843,-1756.8714602951,-1766.3167257631,-1776.392637776,-1637.153410748
CC12COCC1C(=O)O2,4.5428,67.43,-0.267,0.007,0.274,995.5203,0.136584,29.184,-1710.1778880961,-1720.5117063081,-1729.994622316,-1593.8615648381
c1cnc(c(n1)N)N,1.9694,69.29,-0.2055,-0.0224,0.1831,818.9922,0.111228,25.888,-1406.023020778,-1414.360105352,-1422.064660854,-1310.675538264
C1N2CC11OCOC1C2,0.8495,70.23,-0.2325,0.0792,0.3117,917.8693,0.151069,26.753,-1713.348691073,-1725.273872109,-1735.349784122,-1589.519830067
CC(C[NH+](C)C)C([O-])=O,15.4536,82.5,-0.1631,-0.0042,0.1589,1560.8936,0.192533,38.552,-1977.6234789141,-1990.3349287271,-2002.782197251,-1831.3360707981
CC12CC1OC(C2)C#C,1.7166,81.51,-0.2325,0.0352,0.2678,1248.0856,0.158195,33.472,-1884.9077691461,-1896.402479008,-1907.071387026,-1756.3474902801
CNC(CC(C)C)C#N,4.9715,86.76,-0.2361,0.0341,0.2703,1580.7307,0.203959,40.243,-2120.3830314321,-2133.7295203531,-2146.770412391,-1967.302210882
COC1CC=CC(=O)O1,4.0409,70.98,-0.2627,-0.0458,0.2169,1101.4174,0.136019,30.326,-1711.5088346851,-1721.402769088,-1730.885685096,-1596.0559638111
O=C(C#N)C12CC1CO2,5.0293,69.71,-0.2696,-0.0927,0.177,1069.5639,0.09985,28.231,-1480.735497336,-1488.268742881,-1495.972670874,-1385.0780253761
CC12CCC1C2(C)C=O,2.5558,84.07,-0.2457,-0.022,0.2237,1125.1328,0.180735,35.519,-2033.4586022251,-2046.2384505191,-2058.093350547,-1891.9013569511
CC1(OC1(C)C#C)C=O,2.4555,76.28,-0.254,-0.0387,0.2152,1172.5218,0.130399,35.85,-1712.5366944271,-1721.3481758051,-1730.831091813,-1598.3651969311
CC1C2CCC12C1CC1,0.1894,90.25,-0.2261,0.089,0.3151,1280.1119,0.206376,35.086,-2190.992854148,-2205.8428546331,-2218.883746671,-2036.31690572
O=C1OC2(CC12)C#C,4.1488,62.63,-0.2651,-0.0181,0.247,864.8396,0.082404,25.141,-1309.8371862401,-1316.326884318,-1322.84544781,-1228.908605528
OCC1=NCC(N1)C#N,2.2247,70.06,-0.2472,-0.0055,0.2417,1211.2042,0.125937,30.417,-1588.951934422,-1597.8826425101,-1606.772562513,-1480.025157148
CCC1(O)CC1(O)C=O,3.3722,74.6,-0.2456,-0.0291,0.2165,1299.0532,0.155443,36.893,-1809.3732557981,-1820.0126708931,-1830.6815789111,-1681.32878933
CC1OCOC1=O,2.7333,49.55,-0.2742,0.0009,0.2751,646.5752,0.102021,22.584,-1285.021087817,-1292.500367588,-1299.612554594,-1199.541184328
C1C2OCOCC=CC12,2.109,77.17,-0.2359,-0.0003,0.2356,1038.5281,0.161554,30.206,-1839.942356733,-1852.084028374,-1862.752308883,-1710.373670904
CC1C2N3CC2(O)C13,1.6499,68.74,-0.2412,0.0722,0.3133,856.586,0.142011,27.898,-1590.919802646,-1601.60377088,-1611.087314397,-1476.469063645
CC1CN2CC1(C2)C#N,3.0669,79.25,-0.2478,0.0184,0.2662,1065.6916,0.161794,30.78,-1856.357992173,-1868.345924109,-1879.014832127,-1726.875902586
CC1CC(=O)C2CC1C2,3.1278,81.74,-0.2316,-0.0044,0.2272,1114.4915,0.184514,32.006,-2055.4521651661,-2069.1168011501,-2080.971073669,-1913.1030035341
CC(=O)C1CN=CO1,3.212,61.49,-0.2464,-0.0241,0.2223,904.1636,0.118503,26.612,-1492.788690208,-1501.302104811,-1509.599656318,-1392.872314665
OC1C(O)C11CC(=O)N1,4.7888,66.68,-0.232,0.0307,0.2627,1201.0536,0.122544,32.443,-1562.6316969261,-1571.386702494,-1580.276622497,-1453.627108536
C#CCCC1OC1C#C,1.6294,80.99,-0.2605,0.0156,0.276,1601.7223,0.13237,34.519,-1730.300219199,-1739.4242000591,-1748.907116067,-1616.5591928771
COCC1CO1,2.483,50.75,-0.2579,0.0832,0.3412,738.5038,0.118336,22.684,-1260.339903829,-1268.540191441,-1276.246001961,-1170.911713712
CC([NH3+])C1=N[N-]C(=N)O1,5.0898,87.5,-0.241,-0.0967,0.1443,1977.5463,0.131197,36.779,-1580.311135492,-1588.2284165451,-1597.7113325531,-1468.6452814331
OC12CC3C1NC(=O)C23,3.7594,68.71,-0.2374,0.0138,0.2512,940.5375,0.125842,28.248,-1617.055552496,-1626.913091377,-1635.80301138,-1506.7764933271
O=C(C#N)C1C2CN1C2,4.3887,71.29,-0.2596,-0.0971,0.1625,1118.388,0.112933,27.644,-1516.4106390041,-1524.972999309,-1533.269295798,-1414.181265287
CC1NCC2(CO2)C1=O,3.0592,72.03,-0.2227,-0.0371,0.1856,1092.357,0.147752,31.519,-1744.7197485101,-1755.440112266,-1765.516024279,-1622.459660004
OC1CCC=C(C1)C#C,0.7965,87.22,-0.2269,-0.0146,0.2123,1348.3312,0.159164,34.089,-1906.9339625551,-1918.297523036,-1928.965803545,-1778.537463538
CN1C=NC(=N)C=N1,4.7907,70.83,-0.2239,-0.0447,0.1791,899.9101,0.109531,25.036,-1370.143311176,-1378.206174317,-1385.910729819,-1275.63794574
N#CC#CC12CC1CO2,5.7146,86.06,-0.254,-0.059,0.195,1527.1086,0.10076,28.369,-1512.4221918001,-1520.0062655741,-1527.710193567,-1416.944814923
O=C1OC=NC2COC12,2.9786,62.47,-0.2712,-0.0475,0.2237,929.0126,0.102557,25.202,-1455.403586515,-1463.55806597,-1471.261993963,-1358.7973209471
COC1(CCC1C)C#N,3.3886,79.95,-0.2748,0.0225,0.2973,1176.2952,0.169369,35.534,-1925.1543138791,-1936.8109210631,-1948.072197577,-1790.517865366
C#CC12CC1C(O2)C#N,4.2079,74.14,-0.2561,-0.0187,0.2374,1131.1421,0.099294,29.489,-1503.8579489681,-1511.3717417341,-1519.075669727,-1408.177259175
CC12CCCC3C(O1)C23,1.4976,80.9,-0.2229,0.0856,0.3085,1007.5375,0.184558,31.492,-2028.959362695,-2042.9007301481,-2054.755630176,-1885.9814370451
COC=Nc1c[nH]nn1,0.791,76.43,-0.221,-0.0115,0.2095,1559.3789,0.113169,28.832,-1461.2820908271,-1469.298518302,-1477.5954423,-1359.416044821
Cc1c(cc(o1)N)C#C,1.9013,83.51,-0.1846,0.0061,0.1907,1258.8044,0.122998,33.523,-1681.195129913,-1689.7505876191,-1698.639880113,-1572.6793710341
COC1C2CC1(O)C2C,1.6243,79.61,-0.2486,0.0858,0.3345,1225.3938,0.181136,35.596,-1950.3306024681,-1963.0778202941,-1974.932720322,-1808.778377266
CCC1CC(=O)C(C)=C1,3.2971,87.04,-0.2333,-0.0374,0.1959,1451.0664,0.181734,35.278,-2073.590312811,-2086.1768883331,-2098.031788361,-1933.062182297
OC1C23COC12C=CC3,2.0781,71.77,-0.2293,0.0,0.2293,932.6442,0.137089,28.751,-1698.2244691551,-1708.9115749341,-1718.393863433,-1581.537288078
C(=O)(N)N,3.4869,28.07,-0.2495,0.0556,0.3051,244.2308,0.063824,15.292,-716.173511664,-720.530306651,-724.679396159,-668.531145857
CC1C2C3C(C=O)N2C13,2.3088,77.04,-0.2446,-0.0344,0.2102,1171.2011,0.146688,29.794,-1741.5564756411,-1752.6087916581,-1762.684703671,-1619.1941031681
Cc1c(nno1)N2CC2,3.0312,73.26,-0.2491,-0.0337,0.2155,1139.7132,0.123628,29.29,-1548.581142907,-1557.725831564,-1566.615751567,-1439.463602897
CC1C(C#N)C11CCO1,3.4618,77.31,-0.2461,0.028,0.2741,1163.4508,0.146872,32.226,-1792.3194437051,-1802.760565956,-1812.83585046,-1670.684354163
CC(=O)C(N=CN)C#N,4.2626,74.91,-0.244,-0.0315,0.2125,1361.8355,0.121487,34.588,-1595.916029304,-1603.864685807,-1612.75460581,-1488.317061074
CC12OC3(C)C1C2C3=O,3.5655,72.76,-0.2238,0.0017,0.2255,1033.9706,0.133453,31.565,-1715.5738379871,-1725.5029128941,-1734.985828902,-1599.792152397
CC1COCC(O1)C=O,2.2004,72.17,-0.2365,-0.0279,0.2086,1130.965,0.15848,32.246,-1813.947796408,-1825.4155233831,-1836.084431401,-1685.059957844
c1cncoc(=O)c1=O,3.6235,66.55,-0.272,-0.1009,0.1711,971.1476,0.077463,25.78,-1347.242370221,-1353.3543078811,-1359.872243864,-1264.423104892
CN=CNc1cnno1,5.9963,77.18,-0.2302,-0.0307,0.1996,1396.0156,0.111691,29.922,-1448.325284995,-1456.322259691,-1464.619183689,-1345.927111357
CC1=CC(O)CC11CN1,2.6976,82.08,-0.2274,0.0072,0.2346,1189.5394,0.17122,34.103,-1919.0750066871,-1931.276291683,-1942.538195706,-1784.0131070721
OCC1CC(C=C1)=NO,1.8871,80.71,-0.2178,-0.025,0.1928,1503.2097,0.147245,33.164,-1730.8976077671,-1741.2414661231,-1751.317378136,-1609.3284066701
CCOC1C2NC1C2O,2.6941,77.27,-0.236,0.0684,0.3044,1455.9261,0.170108,33.58,-1818.806598595,-1830.9118747141,-1842.173151228,-1683.90157623
OCC12OCC1C2C#C,0.6516,74.99,-0.2333,0.0443,0.2776,1154.3043,0.134048,32.705,-1680.7288907261,-1690.348603696,-1699.831519704,-1565.673860558
C1CC(O1)C1CN=CO1,2.9463,71.05,-0.2424,0.0263,0.2687,1089.2848,0.149523,28.377,-1745.1715549901,-1756.2640315831,-1766.339943596,-1623.036340775
O=C1NCCC2CC1O2,4.4273,71.33,-0.2324,0.0097,0.2421,999.8729,0.151235,28.691,-1761.987541172,-1773.464053273,-1783.539965286,-1638.650647222
N#CC12COC1CCC2,3.1914,75.22,-0.2686,0.0191,0.2876,1048.5046,0.149827,29.412,-1808.153378302,-1819.312998358,-1829.388910371,-1685.675544173
O=C1OCC2CCCN12,4.9982,70.85,-0.2518,0.0532,0.305,1022.3872,0.151779,27.619,-1791.4723065551,-1802.934385949,-1813.010297962,-1668.47740501
CC(O)C1NC(=O)C1O,1.3529,68.41,-0.251,0.0169,0.2679,1203.6249,0.145506,35.388,-1705.4866308121,-1715.273888685,-1725.349800698,-1584.164040752
CC(O)C(C)(O)CC#C,1.4111,80.42,-0.2606,0.0438,0.3044,1351.3034,0.177771,41.321,-1969.4696269681,-1981.2241255561,-1993.078398075,-1828.78712924
CCC1C2COCC12O,1.3399,78.25,-0.2425,0.072,0.3145,1201.0806,0.182506,34.529,-1979.8159953601,-1992.8098242231,-2004.6647242511,-1837.9795085811
Cc1c(nc(n1C)C)O,3.0463,80.43,-0.1805,0.0369,0.2174,1220.8244,0.15855,35.299,-1850.487645478,-1861.1584360231,-1871.827344041,-1722.420588686
O=CC1=CNC2CCC12,5.373,82.14,-0.2041,-0.0278,0.1763,1116.4633,0.149445,29.713,-1811.000386635,-1822.114826043,-1832.190110547,-1688.626719
COCC1(CC1)C2CC2,1.0619,86.93,-0.2411,0.0864,0.3275,1443.5152,0.20474,36.827,-2137.1387767501,-2151.3380504021,-2164.37894244,-1983.758634407
CC12CC3CC1(C)C23C,0.474,90.37,-0.2229,0.0826,0.3055,1093.0641,0.204936,36.495,-2197.5917387921,-2212.1417899751,-2225.182682013,-2042.7363227901
C1COCC=CN1C=O,2.6258,78.63,-0.2234,-0.0087,0.2147,1241.1539,0.149533,30.077,-1763.740173809,-1774.70212853,-1784.778040543,-1641.296852675
CCc1coc(n1)CN,1.7556,77.89,-0.2308,0.0122,0.243,1532.7463,0.16018,33.305,-1838.0190416481,-1849.037472179,-1859.706380197,-1710.276407009
C1C2CCC1O2,1.6655,52.01,-0.2427,0.0923,0.335,437.149,0.122563,18.387,-1324.409200238,-1333.979967506,-1341.685778026,-1233.238417628
C1CC1CCCN2CC2,1.0564,91.21,-0.2293,0.0916,0.3209,2195.2833,0.21731,36.516,-2200.461964958,-2215.5849318581,-2229.218192392,-2040.3975967471
CC(=O)C12CN1CC2O,1.2844,72.91,-0.2431,-0.0262,0.2168,1132.4422,0.146082,32.998,-1732.379784025,-1742.7581553761,-1752.834067389,-1610.5200462611
O=C1NC=NCC11CO1,2.0125,67.32,-0.2573,-0.0342,0.2231,977.5447,0.114256,27.597,-1526.512906395,-1535.255989292,-1543.55291329,-1423.238102684
C#CC1(C#N)C2CCN12,5.2682,76.69,-0.2581,-0.0122,0.2459,1048.2437,0.111872,30.087,-1565.526395943,-1573.8829332961,-1582.179857294,-1462.923654371
CC1OCOC(=N)C1C,2.0772,76.33,-0.2614,0.0166,0.278,1140.3095,0.171582,33.543,-1888.9043739671,-1901.108796508,-1912.370700531,-1753.36054744
CC1C2C3CC2N13,1.6087,64.81,-0.2262,0.0917,0.3179,651.3883,0.137742,23.013,-1490.737363287,-1501.332225243,-1510.222772755,-1384.6626144181
NC1=NC(=N)OC(O)=C1,4.5477,71.71,-0.2126,-0.0195,0.1931,1102.4738,0.101678,30.251,-1436.334215514,-1443.811612758,-1451.515540751,-1339.620645907
CC(=O)c1[nH]c(cn1)N,3.9556,79.44,-0.2061,-0.0385,0.1676,1283.8689,0.125026,31.541,-1620.314834242,-1628.9914011851,-1637.881321188,-1512.338105594
c1coc2c1CC(=N2)N,3.8497,75.99,-0.1764,-0.002,0.1744,1085.6902,0.115354,27.807,-1587.711976638,-1596.6652750501,-1604.962199048,-1484.080747815
OC1C2CC3(CCO3)C12,3.1677,74.73,-0.2414,0.0643,0.3058,1055.6902,0.159816,30.883,-1829.4836642301,-1841.438965698,-1852.107873716,-1700.3843551331
CCC(O)C1=CNN=N1,4.3791,73.91,-0.2564,-0.0094,0.2471,1362.3119,0.148455,32.075,-1704.3276216891,-1714.786314192,-1724.862226205,-1582.511182046
C#CCC1OC2CC1C2,1.4721,80.35,-0.2414,0.052,0.2934,1232.9511,0.159932,31.131,-1878.5109424,-1890.4932267551,-1901.162134773,-1749.7209952401
C#CCC12CC(C1)OC2,1.6129,79.88,-0.2382,0.0488,0.287,1173.0128,0.159485,31.655,-1878.120004293,-1890.0081622981,-1900.677070316,-1749.3394697681
Cc1cnc(c(n1)F)N,1.4618,74.24,-0.2188,-0.036,0.1828,1141.3056,0.113012,30.013,-1540.7033949211,-1549.032321878,-1557.3292458761,-1437.751130836
c1cn2cn[nH]c2n1,1.8035,60.56,-0.2122,-0.001,0.2113,699.8823,0.088352,21.1,-1256.386597129,-1263.650641313,-1270.169204805,-1173.775037279
CCC12CC(C1)OCC2,1.4891,84.64,-0.2339,0.0806,0.3145,1201.7479,0.207662,33.955,-2160.9659209891,-2176.1215183571,-2189.161782886,-2005.4691907891
CC1OC(OC1=N)C#N,2.6204,66.91,-0.2941,-0.0064,0.2876,1118.1831,0.112354,29.553,-1527.0726444231,-1535.248459184,-1543.545383182,-1424.617367466
CN1C(CC1=O)C(C)=O,4.5611,74.6,-0.2413,-0.0287,0.2126,1244.4075,0.145296,33.623,-1778.142760377,-1788.031674708,-1798.107586721,-1657.33284517
OC1C2OC1C2(O)C#C,2.1921,68.03,-0.2558,0.0201,0.2759,1079.0759,0.10971,31.69,-1484.5884025961,-1492.8119080411,-1501.10820453,-1381.8130960491
CC1CC(CO)C=C1,1.2975,77.1,-0.2338,0.0286,0.2624,1195.307,0.177324,31.899,-1895.66703846,-1908.0841865521,-1919.346718084,-1762.9733578111
Cc1ccnc(c1O)C,1.5565,82.88,-0.223,-0.0099,0.2131,1150.6068,0.147875,32.736,-1849.867039077,-1860.3941300611,-1870.470042074,-1727.773867965
C1C2CC3=NOC=C3N12,2.9483,70.3,-0.2362,-0.013,0.2232,946.0335,0.11564,24.899,-1538.598102226,-1548.0923133961,-1556.3892373941,-1434.5332646841
CC1CCCC1CC=O,2.8311,85.66,-0.2467,-0.0177,0.229,1405.7886,0.205656,35.809,-2183.4671387111,-2197.7316732991,-2210.772565337,-2030.0556209181
CC1COC(C)C1C#C,1.4512,83.91,-0.2412,0.0452,0.2864,1191.1139,0.181282,36.166,-2026.471917019,-2039.103673189,-2050.958573217,-1885.2880396
CC1CN(C=N)C(=O)N1,5.9161,76.08,-0.2373,0.0058,0.2432,1191.1393,0.149202,31.879,-1734.8992326601,-1745.4056158471,-1755.48152786,-1612.65420437
CC1=C(CCC1)COC,1.0582,91.2,-0.2219,0.0289,0.2508,1563.2046,0.205064,36.703,-2172.5898977051,-2186.642334251,-2199.68259878,-2018.993892266
CC1N2C3C(O)C2C13O,1.8272,72.07,-0.2445,0.0519,0.2964,1051.8078,0.146649,32.08,-1688.768536034,-1699.659582238,-1709.735494251,-1565.806892466
CC1C(C)C11OC2CC12,1.4198,83.17,-0.2214,0.075,0.2964,1174.0716,0.181001,34.595,-2003.129837237,-2016.0797404701,-2027.934640498,-1861.6177726111
OC1CC2CC(=O)N2C1,3.4698,71.5,-0.2369,0.0176,0.2545,965.2321,0.149573,29.778,-1766.9040741871,-1778.1446429041,-1788.220554917,-1643.84767676
CCC(=O)C#CC#N,3.8055,74.91,-0.2896,-0.1035,0.186,1486.0712,0.09339,28.516,-1402.6777702991,-1408.85810644,-1415.969665937,-1317.083032663
c1c(nco1)O,0.4508,39.79,-0.2242,0.001,0.2252,435.5044,0.063161,16.639,-940.409460251,-945.532443727,-950.272646713,-882.18352765
CC12OC3CC1(C=O)C23,3.0325,74.57,-0.2391,-0.0233,0.2158,1043.5364,0.134442,30.129,-1705.4646679971,-1715.621528671,-1725.10381717,-1589.6352917231
Cc1c(c(c(o1)O)N)N,0.9074,73.29,-0.1675,0.0492,0.2167,1195.286,0.135264,35.49,-1651.37778476,-1660.286530033,-1669.7694460411,-1536.232393296
OC1C2CN2CC1C#C,1.54,77.27,-0.2322,0.032,0.2641,1097.6019,0.148101,31.827,-1762.374714225,-1773.30278346,-1783.378695473,-1639.859857065
OCC1CC(=O)C11CN1,4.4052,73.38,-0.2345,-0.0269,0.2076,1177.4567,0.146764,32.688,-1730.8486620651,-1741.3004519691,-1751.376363982,-1608.9688440131
CCC12CCN3C1CC23,1.6308,85.29,-0.2256,0.0856,0.3112,1111.6005,0.19636,32.045,-2070.8600211521,-2085.4527429471,-2097.90063898,-1921.7745504051
COc1c([nH]cn1)C#C,2.0798,80.72,-0.1946,-0.0032,0.1915,1186.5215,0.112606,30.893,-1565.173735885,-1573.1719655991,-1581.468889597,-1462.9895428161
O=C1CC2OCC1O2,1.1208,55.89,-0.2462,-0.0291,0.2171,716.1579,0.108872,22.949,-1420.8673736821,-1429.6217517411,-1437.326307243,-1325.8148203981
OC1C=CC(=O)C11CN1,3.6116,71.51,-0.237,-0.0597,0.1772,1018.5372,0.125088,29.699,-1621.7518298521,-1631.093556335,-1639.983476338,-1512.322417869
CCC1CN1C(=O)C=O,2.4434,75.19,-0.2492,-0.0784,0.1708,1301.525,0.145405,33.367,-1753.6786945031,-1763.7163284671,-1773.79224048,-1632.463408482
C1COCCN=COC1,2.5005,76.88,-0.2318,0.0112,0.2431,1097.016,0.172501,31.71,-1866.3429153811,-1878.9508262091,-1890.212730232,-1730.302101726
OC1CCC1(O)C1CO1,2.5919,71.19,-0.2475,0.0669,0.3145,1160.5372,0.158433,33.247,-1787.4098132891,-1798.881932827,-1809.550840845,-1658.557115229
CCCCCCC#N,4.2679,80.61,-0.312,0.0382,0.3502,2071.9749,0.187946,34.431,-1974.019694727,-1986.4481379811,-1998.303665518,-1836.1622425171
NC12C3OC1C3OC2=N,1.4968,66.0,-0.2414,0.0052,0.2465,899.295,0.113624,27.648,-1471.8788353101,-1480.919984982,-1489.21690898,-1367.913771699
O=CCC12OC3CC1C23,3.1271,72.02,-0.235,-0.0232,0.2118,1185.3948,0.134659,29.033,-1697.8134507601,-1708.047495041,-1717.52978354,-1582.6806094761
CCC#CC#CC(=O)C,4.1662,103.09,-0.2475,-0.0674,0.1802,2519.6542,0.132594,35.292,-1776.2671359761,-1784.7359974401,-1794.218913448,-1664.7550216221
CN=C(NCC#C)OC,1.9866,81.42,-0.2281,0.0275,0.2557,1431.8402,0.156323,37.127,-1783.9158431771,-1793.962889776,-1804.631797794,-1657.6233818371
C#CC12CC(O1)C1CC21,1.7952,78.12,-0.2539,0.0181,0.2719,990.5132,0.136375,29.224,-1735.115095756,-1745.8342044941,-1755.316492993,-1618.732256544
C#CCCCCC(=O)N,3.4613,82.56,-0.2466,0.0322,0.2788,2281.7619,0.168135,38.265,-1932.863261944,-1943.710382518,-1954.972286541,-1800.616367703
CC12C=CC3CC1(O)C23,1.0092,79.48,-0.2089,0.0172,0.226,980.257,0.159421,31.984,-1895.1807189851,-1907.1673959031,-1917.836303921,-1765.7231022491
OC1COC2OCC=C12,1.6274,69.97,-0.2507,-0.0077,0.243,1046.1071,0.137241,28.725,-1678.405852408,-1688.766025998,-1698.248314497,-1562.372535709
OC1C2OC2C(=O)C1=O,3.1807,58.46,-0.2541,-0.1039,0.1503,955.5208,0.087838,27.524,-1380.8322994821,-1387.666500001,-1394.777431989,-1291.1549882921
CN(C)C12CC1OC2,2.0879,71.3,-0.2097,0.0735,0.2832,955.4481,0.16437,30.804,-1732.505285825,-1744.2415866521,-1754.911122179,-1605.959938358
CC1=NOC(=N)C(F)=C1,3.5298,71.11,-0.2427,-0.0706,0.1721,1134.4235,0.099448,28.853,-1424.174346112,-1431.73708458,-1439.4410125731,-1327.955253597
CC(=O)NC=NCCO,3.3206,80.79,-0.2508,-0.0204,0.2304,1945.2608,0.157475,35.972,-1786.791716924,-1797.112357447,-1807.781265465,-1660.0505866491
CC1(CC2CCC12)C=O,2.8737,82.56,-0.2422,-0.0163,0.2259,1199.8547,0.181972,33.561,-2030.300976937,-2043.4422704151,-2055.297170443,-1888.8874312241
OC12CN3C1C2CC3=O,4.0253,67.72,-0.2405,-0.0119,0.2286,982.2736,0.124941,28.292,-1607.0618441621,-1616.842199436,-1625.732119439,-1496.959115022
N=C1OC2CC2OC1=O,4.2404,63.44,-0.2766,-0.062,0.2146,982.0894,0.101681,26.67,-1453.9992213731,-1461.9817633621,-1469.685691355,-1357.575560924
COC1C2CC1C(=O)C2,2.4074,76.22,-0.2329,-0.0084,0.2245,1173.8094,0.159782,30.879,-1858.776411859,-1870.6275468331,-1881.296454851,-1729.8007220351
CCC1CC(CC)C1=O,2.4756,86.95,-0.2319,-0.0159,0.2159,1562.9563,0.204226,37.577,-2179.786170917,-2193.7620513651,-2206.802943403,-2026.2522888691
CC(=O)C1CC(=N)O1,0.7817,62.97,-0.2553,-0.0326,0.2228,987.909,0.117201,28.055,-1485.8710309921,-1494.217528201,-1502.515079708,-1386.162360928
C#CCC12CC3C(C1)N23,1.3446,79.96,-0.2452,0.044,0.2892,1134.6378,0.14781,30.508,-1796.2520426081,-1807.3871898131,-1817.463101826,-1674.0365072411
C1NC11CC2CC1O2,1.0006,67.31,-0.2367,0.0717,0.3084,795.3858,0.144666,25.383,-1616.431181041,-1627.657317051,-1637.140860568,-1501.553108411
CC(O)C1CC1CC#C,1.9094,85.37,-0.2544,0.0582,0.3126,1619.9424,0.179646,38.397,-2008.672624234,-2020.803628222,-2032.65852825,-1868.521626629
CCCOc1ncco1,0.5807,74.75,-0.2198,0.026,0.2458,1668.5487,0.147949,31.119,-1771.720833271,-1782.21968635,-1792.295598363,-1650.334237293
CCC1(CC(C)O)CC1,1.2343,88.66,-0.2538,0.0666,0.3204,1466.3041,0.226811,41.219,-2286.2895084331,-2301.6007280331,-2315.827612081,-2119.6256280691
O=CC(C1CC1)C1CO1,1.6759,75.91,-0.2494,-0.0268,0.2226,1294.1832,0.157271,32.831,-1840.6282240701,-1851.7451735141,-1862.414081532,-1713.1573008281
C1CC1C12CC1C=CC2,0.1972,86.94,-0.222,0.0244,0.2463,1171.0779,0.184181,31.959,-2079.370925719,-2093.1133728191,-2104.968272847,-1937.31481079
CC1(C)NC1CN1CC1,0.9299,87.6,-0.2279,0.0793,0.3071,1590.6716,0.204754,37.405,-2083.7327407781,-2097.8893438181,-2110.930235856,-1929.497931177
CC1CC=C2COC12,1.4249,73.1,-0.2356,0.0071,0.2427,845.3303,0.154932,27.654,-1743.083205038,-1754.6299981471,-1764.70591016,-1622.4351871531
CN(C)C(=O)OCC=O,4.0681,72.1,-0.2495,-0.0305,0.2191,1604.2317,0.144059,34.875,-1725.457732246,-1734.727922703,-1744.803834716,-1606.439355234
CC12CC1C1OCC1=C2,1.5751,81.65,-0.2296,0.0008,0.2305,1080.2008,0.160252,30.39,-1883.2655780931,-1895.4179173871,-1906.086825405,-1753.8380817891
CN1N=C(N)C=NC1=N,3.996,79.61,-0.1962,-0.0665,0.1297,1122.0963,0.126078,30.834,-1534.609027513,-1543.653942239,-1552.543862242,-1424.766714608
CCC(=N)OCCCO,2.5607,81.11,-0.2628,0.0338,0.2966,2123.6973,0.192145,38.494,-2003.966306734,-2016.476953667,-2028.9248497,-1858.108114774
C#CC(C=O)(C=O)C#C,3.2016,71.97,-0.2594,-0.0566,0.2028,1076.4859,0.082873,33.278,-1440.242341566,-1445.711082501,-1452.82138698,-1352.906893964
CC12CC1C1CC2(C)C1,0.2228,88.49,-0.2399,0.0866,0.3266,1041.5329,0.207142,34.347,-2199.494973589,-2214.8181158601,-2227.859007898,-2043.67758629
O=C1C=CCCC1C#C,3.8582,81.41,-0.2414,-0.0535,0.1879,1170.5413,0.135905,31.255,-1789.551501506,-1799.523247025,-1809.006163033,-1674.2893933681
O=COCC12CC1OC2,3.2555,69.99,-0.2498,0.0034,0.2532,1414.9961,0.134737,30.058,-1665.1597649271,-1674.993458466,-1684.476374474,-1550.4040565521
CC1CC(C)C(CO)C1,1.2232,88.66,-0.2611,0.0777,0.3388,1457.8504,0.229292,38.97,-2300.9612963621,-2316.7494228021,-2330.97630685,-2133.7797210731
CC1C2COCC12,1.5097,63.28,-0.2432,0.0839,0.327,657.5244,0.150344,24.648,-1608.617438973,-1619.7080330391,-1629.192204065,-1496.392474395
N#CC1CC2(CN12)C#N,1.5235,72.19,-0.2867,-0.0358,0.2509,1180.9857,0.101713,27.994,-1486.519247789,-1494.170465026,-1501.874393019,-1390.3603961381
ON=C1C2NC2C11CC1,2.0505,78.15,-0.2298,0.0048,0.2347,1121.0915,0.135527,31.099,-1616.813961531,-1626.879205891,-1636.362121899,-1500.710991333
COC1COCC1C=O,2.8588,72.86,-0.2469,-0.0188,0.2281,1231.5461,0.158184,32.301,-1806.8255692581,-1817.920555887,-1828.588836396,-1679.549173806
CNC1(CC1OC)C#N,4.0414,77.82,-0.2323,0.0257,0.258,1271.4698,0.157766,35.443,-1796.5620320541,-1807.239097689,-1817.908005707,-1668.581571504
CC1N(C)C11CNC1=O,4.716,77.9,-0.2247,0.0257,0.2504,1180.8056,0.157904,34.259,-1806.220650582,-1817.156877434,-1827.825785452,-1677.8423493261
CC(O)C1(CCN1)C#N,4.2264,75.34,-0.2445,0.0154,0.2599,1134.762,0.158503,35.205,-1806.4685166371,-1817.3990959081,-1828.068003926,-1677.9170228971
CC1(CC2CC1O2)C#N,2.7727,74.91,-0.2663,0.0307,0.297,1012.5774,0.148938,30.306,-1800.4400376741,-1811.6266406171,-1821.70255263,-1677.5430275331
CC1(C)OC2C3OC1C23,1.987,73.15,-0.2158,0.0727,0.2885,948.3807,0.158764,31.136,-1835.9526545111,-1848.0466354681,-1858.715543486,-1706.199481036
CC1CCC(CC1)C#C,0.8243,92.21,-0.2549,0.0615,0.3165,1504.8337,0.206379,36.701,-2215.9319443351,-2230.5290586931,-2243.569950731,-2061.281096267
OC1CCC2CC(C2)C1,1.4246,84.22,-0.2573,0.0746,0.3318,1164.8556,0.209106,33.53,-2165.5059486041,-2180.891214266,-2193.932106304,-2009.560549469
CC1N=COC1(C)C#N,3.2546,72.61,-0.2722,-0.0025,0.2697,1056.3128,0.135501,31.941,-1709.2937279151,-1718.944188826,-1728.427104834,-1594.100018258
OCC12NCC1NC2=O,4.5906,68.64,-0.2261,0.0201,0.2462,1032.8186,0.136896,30.878,-1625.5840273151,-1635.5388300911,-1645.021746099,-1509.508040004
Cc1cc([nH]c1)N(=O)=O,4.8117,77.1,-0.2412,-0.075,0.1662,1264.0834,0.113063,28.918,-1494.5381853001,-1502.85895464,-1511.155878638,-1391.9486214171
CC1CC1(C)C1CN1C,1.3773,89.85,-0.2165,0.0856,0.3021,1372.6769,0.215763,39.019,-2201.831189596,-2216.6912302251,-2230.324490759,-2040.9096440911
C1OC2OC1CC1NC21,2.4848,69.27,-0.2427,0.0701,0.3127,896.4517,0.151889,26.751,-1739.3664692311,-1751.304200447,-1761.379484951,-1615.479249888
CC(C=O)C(O)CC=O,1.675,73.31,-0.2482,-0.0348,0.2134,1592.2458,0.154575,36.625,-1818.9509256651,-1829.0877060511,-1839.7566140691,-1692.689212266
CC1C(=N)OC11CCC1,2.8318,80.49,-0.2552,0.0313,0.2865,1188.2208,0.171042,32.942,-1927.243918849,-1939.625926437,-1950.8878304601,-1791.9103078371
CCC12OC1(C)CC2=O,3.0255,76.85,-0.2363,-0.0215,0.2148,1188.572,0.156254,34.528,-1859.5099698801,-1870.4788272,-1881.147735218,-1731.634303333
CC1=C2CCN2C(=N)O1,3.947,78.77,-0.1859,0.0272,0.2131,1107.5776,0.136964,29.961,-1685.9290578091,-1696.0401103261,-1705.523026334,-1569.853698007
CCC(=NO)C1CN1,1.726,71.3,-0.2318,-0.0001,0.2316,1067.8567,0.153374,31.662,-1623.9041857221,-1634.401156274,-1644.477695796,-1504.317913065
C1OC2C3C4OC4C2C13,2.7147,69.45,-0.2408,0.0767,0.3175,896.1032,0.138997,25.152,-1702.873683336,-1714.340155293,-1723.823071301,-1585.4730245261
O=C1C=C2CC3CC1C23,4.1422,79.33,-0.2299,-0.0496,0.1804,939.6568,0.138221,26.777,-1770.761999519,-1781.8369058601,-1791.319821868,-1654.0660333161
CCOCCC(O)C#C,0.5198,83.0,-0.2511,0.0308,0.2819,2157.5275,0.178522,39.174,-1958.2146255441,-1969.829817134,-1981.684089653,-1818.8768796031
NC1CN2CCC12C#N,5.5247,76.09,-0.2351,0.0069,0.242,1065.0207,0.149073,31.628,-1727.045330016,-1737.767576299,-1747.843488312,-1604.661622237
N#CC1C2OCCOC12,4.3686,68.83,-0.2492,0.025,0.2742,964.2999,0.125783,28.178,-1612.620318884,-1622.160338211,-1631.050258214,-1503.032774633
CC#CCC1(C)CCO1,1.3585,87.58,-0.233,0.0544,0.2875,1595.1048,0.179867,36.848,-2018.2032309261,-2030.2846617031,-2042.139561731,-1879.0173421631
c1[nH]nc(n1)OCC#N,6.7249,64.57,-0.2591,-0.006,0.2531,1394.3434,0.091208,26.377,-1354.168814563,-1360.964109524,-1368.075041512,-1264.649635641
c1noc2n1nc(n2)N,2.8235,63.32,-0.2327,-0.028,0.2047,978.1962,0.080823,24.352,-1220.927318557,-1227.641664857,-1234.15960084,-1136.102534464
OC1(CN2CCC12)C=O,1.2596,72.48,-0.2268,-0.042,0.1849,1119.862,0.147398,30.686,-1724.493250913,-1735.4476755261,-1745.523587539,-1602.053067324
CC12OC(OC1=O)C=C2,3.5272,63.72,-0.2583,-0.0367,0.2216,871.951,0.112848,27.545,-1577.9862146471,-1586.934492987,-1595.2314169851,-1474.5181381641
CC12COC1C21COC1,2.4538,75.29,-0.2327,0.06,0.2926,1105.6952,0.15854,31.254,-1815.1375534721,-1826.7841205121,-1837.45302853,-1686.34886133
CC12C3OC(C13)C21CO1,1.3263,71.27,-0.2279,0.0693,0.2972,951.8485,0.134769,29.356,-1674.6150705391,-1685.046780155,-1694.529696163,-1558.323220132
CC12CCOCCC1O2,1.763,77.83,-0.2421,0.0829,0.3249,1142.7011,0.183332,33.153,-1981.9708612661,-1995.38449365,-2007.239393678,-1839.4754900371
C(C=O)OC(=O)C#N,1.4829,54.07,-0.2888,-0.0848,0.2039,1241.8193,0.06903,25.836,-1191.0283972341,-1195.658158636,-1201.583098614,-1119.093903019
C(=O)c1c(n[nH]n1)C#N,3.591,65.42,-0.2823,-0.0905,0.1917,1088.7029,0.067632,24.708,-1226.749347059,-1232.049915582,-1237.97485556,-1149.992446179
CC1C2CC3C(O)C1N23,1.7348,77.01,-0.2221,0.0526,0.2747,966.8692,0.172739,31.186,-1890.0075347891,-1902.9034722481,-1914.165376271,-1753.706304899
O=CNC1=CC2CC1O2,3.3554,72.7,-0.215,-0.0173,0.1977,1172.6311,0.125386,28.066,-1608.609281356,-1618.252839668,-1627.142759671,-1499.047464974
CC12CC(N1)C(=N)OC2,3.9978,77.07,-0.2376,0.0298,0.2674,1060.3615,0.161498,30.911,-1810.230433092,-1822.244720406,-1832.913628424,-1680.378113195
CNC1=CC(=O)NN=N1,3.8477,75.09,-0.2261,-0.0626,0.1636,1223.0475,0.113802,29.571,-1473.226724642,-1481.355476228,-1489.652400226,-1370.605785309
CCC12CC3NC3C1N2,2.9313,81.2,-0.2267,0.0704,0.2971,1189.6957,0.185049,32.228,-1969.246861273,-1982.862551555,-1994.717451583,-1826.6454410231
CC1(CCOC(=O)C1)C,4.5435,78.25,-0.2557,0.0158,0.2715,1186.007,0.182519,34.779,-2022.2688617371,-2035.2633181091,-2047.1182181371,-1880.3915868731
C#CC1C2CC3CC2C13,0.6835,84.91,-0.2529,0.0479,0.3008,1047.2059,0.161554,29.301,-1923.9563991981,-1936.489008946,-1947.157289455,-1794.463014449
OCC12CNC1CO2,2.5069,63.66,-0.2267,0.057,0.2837,877.7505,0.143006,27.936,-1562.188675572,-1572.6479955841,-1582.131539101,-1448.169662763
OCC(O)C1=CC=NO1,1.9284,67.5,-0.2611,-0.0261,0.235,1288.1805,0.124379,30.345,-1563.8114138461,-1572.792950163,-1581.682870166,-1455.02394357
CC1(OC=O)C2CC1O2,5.2335,69.92,-0.2619,0.0167,0.2786,1111.4764,0.133887,30.715,-1650.5946535281,-1660.581459263,-1670.064375271,-1534.8656786941
CC12CCC3CC1OC23,1.7354,80.05,-0.2369,0.0848,0.3216,959.8124,0.185755,30.173,-2037.4526970101,-2051.6908762201,-2063.545148739,-1894.1773320941
CC1=CCC(=N)OCC1,3.279,83.2,-0.2384,0.0109,0.2493,1255.1796,0.171897,33.182,-1937.388229343,-1949.6723455271,-1960.933622041,-1802.1964353651
CC(CO)N1C=CN=N1,3.2134,73.58,-0.2567,0.0011,0.2578,1308.9904,0.148299,31.775,-1699.810811907,-1710.2757795,-1720.351691513,-1577.9830771021
COC(=O)C#CCC#C,2.197,78.97,-0.2698,-0.0357,0.2341,1962.7982,0.109002,33.521,-1585.530755354,-1592.556973627,-1600.853897625,-1486.3611155211
C1C(CO1)NC(=O)C=O,0.6943,68.22,-0.2592,-0.0848,0.1744,1453.468,0.123432,30.117,-1578.5039095721,-1587.226912181,-1596.116204675,-1470.5422411401
Cc1cc(=O)cc([nH]1)F,6.2155,72.04,-0.2197,-0.0149,0.2048,1176.3716,0.112475,29.825,-1586.3622047791,-1594.7112120241,-1603.0081360221,-1483.785191076
OC(C#C)C1=NCCO1,3.2822,71.3,-0.2592,0.0073,0.2665,1209.6918,0.123539,31.344,-1606.768797459,-1615.467327217,-1624.35724722,-1498.5799707691
NC1=C(F)OC(=N)C=C1,3.3697,72.06,-0.1973,-0.0448,0.1525,1107.3989,0.101147,29.197,-1448.0598486881,-1455.674670403,-1463.378598396,-1351.637443257
OCC12C3C1C1OC3C21,3.0205,70.66,-0.2415,0.0657,0.3072,1042.7775,0.136393,28.048,-1675.8700885391,-1686.5138961971,-1695.996812205,-1559.6598143021
CCCC12CC1(C)CO2,1.6299,87.11,-0.2237,0.0848,0.3085,1525.2229,0.204083,37.164,-2147.1669980791,-2161.3493289881,-2174.390221026,-1993.2271177081
CC(CO)C(=O)C#N,3.7768,62.62,-0.2861,-0.0869,0.1992,1104.2885,0.116317,30.871,-1484.5877750871,-1492.21012691,-1500.5070509081,-1385.482141172
OC1CC1(CC#C)C=O,2.4048,75.06,-0.2528,-0.0281,0.2246,1246.5862,0.132015,34.897,-1709.5058259571,-1718.5262678321,-1728.00918384,-1595.380764127
c1ncnc(=O)c(n1)N,3.7285,70.5,-0.2474,-0.0752,0.1722,953.0958,0.091659,26.781,-1370.559977152,-1377.553564957,-1384.664496945,-1280.248254363
CNC(=O)C1(C)OC1C,2.1526,76.77,-0.2424,0.0245,0.267,1256.0033,0.168435,37.045,-1893.022715534,-1904.261401724,-1915.523305747,-1758.778460146
OCC1OCC(O)C=C1,1.5215,73.51,-0.2508,-0.0004,0.2504,1266.0388,0.159824,33.038,-1807.2284300361,-1818.6716841601,-1829.3405921781,-1678.485546051
OC(C#N)C1=NOC=N1,3.6443,59.02,-0.3199,-0.0548,0.2651,1097.9626,0.077887,26.38,-1272.775877191,-1278.6568915391,-1285.1748275221,-1189.987359803
COC(CC[NH3+])C([O-])=O,5.3812,72.04,-0.2351,0.0249,0.26,1243.496,0.170466,35.618,-1838.1527010651,-1849.6405083281,-1860.902412351,-1703.7233305221
CC1=C2CC3C4C1N4C23,2.0788,81.02,-0.2009,-0.0245,0.1763,876.2763,0.149001,27.715,-1784.0576602111,-1795.8686346091,-1805.944546622,-1660.7182562251
N=C1COCC2CC2O1,2.074,72.96,-0.2487,-0.0009,0.2477,1058.4614,0.149236,29.665,-1733.6711975471,-1744.883528359,-1754.958812863,-1610.811837946
CC1OC(C2CO2)C1C,1.5154,77.94,-0.2456,0.078,0.3237,1132.551,0.181501,34.411,-1965.9951096351,-1978.904852292,-1990.7597523201,-1824.31926516
CC1(NCC11CO1)C#C,0.7808,78.01,-0.2368,0.0344,0.2712,1066.2532,0.145396,33.995,-1749.038892957,-1759.4235393981,-1769.499451411,-1627.095068987
[NH3+]CC1=N[N-]N=N1,6.2445,50.78,-0.2734,-0.0076,0.2658,699.6296,0.093034,21.317,-1090.549773627,-1097.407191979,-1103.92638298,-1010.6434050761
CN1CC(O)C(=O)C=C1,5.3838,78.79,-0.2172,-0.0373,0.1799,1203.7821,0.148643,31.728,-1772.062198167,-1782.770639252,-1792.845923756,-1649.662802663
CC12C=CC3COC1C23,1.3473,79.03,-0.2117,0.0159,0.2276,960.1339,0.16119,29.384,-1909.7000222271,-1922.1334855531,-1932.802393571,-1779.8966480321
CC1C(C)C2=NC=NN12,3.9264,77.63,-0.2507,0.0212,0.2719,1102.9661,0.149458,29.996,-1751.774832197,-1762.6947438151,-1772.770655828,-1629.155808543
COC1=NC(=N)NC=N1,1.0271,72.12,-0.2303,-0.0404,0.1899,1134.4284,0.115589,28.074,-1499.040562375,-1507.575312284,-1515.872236282,-1395.6440219181
CC1C2OC2C1C,1.7727,63.15,-0.2492,0.0931,0.3422,692.4617,0.14783,26.607,-1592.055593936,-1602.768427584,-1612.25259861,-1480.204624722
CCN=C1ON=CC=N1,2.7002,78.7,-0.2483,-0.0974,0.1509,1240.5906,0.123786,29.572,-1555.828871857,-1564.881316691,-1573.771236694,-1447.030106419
CN=C1N=CNC=C1C,5.0958,87.26,-0.1965,-0.0098,0.1867,1194.8757,0.148727,32.369,-1780.077370624,-1790.517865366,-1800.593777379,-1658.130409109
CC12NC3(C)C1NC23C,1.6596,83.4,-0.2155,0.0736,0.2892,1065.3675,0.181562,35.225,-1934.921491464,-1947.935400615,-1959.790300643,-1792.5007938061
COC(=N)CC(C)CO,2.1545,80.18,-0.2593,0.0321,0.2914,1689.403,0.192091,38.992,-2004.431290903,-2017.000923682,-2029.448819715,-1857.94119738
C(C(C=O)C=O)O,2.0256,51.39,-0.2609,-0.0564,0.2045,821.5791,0.09834,26.134,-1262.6077213551,-1269.140090045,-1276.252277051,-1178.7442810501
CC1C=C(C)C2CC12,0.2817,80.82,-0.2167,0.0291,0.2458,985.3282,0.177747,30.884,-1946.4036511461,-1959.2481328671,-1970.510664399,-1813.020338106
CC1=COC(=N)N1,3.7223,57.33,-0.1893,0.035,0.2243,720.44,0.102362,24.234,-1282.976035986,-1290.354286808,-1297.466473814,-1197.168572799
CC1C2CCC1C=CC2,0.2001,88.74,-0.2315,0.0301,0.2616,1055.4483,0.209805,32.527,-2237.3632592121,-2252.9204623401,-2265.961354378,-2081.4711983421
Cc1c[nH]c(c1C#N)O,4.9175,75.04,-0.2101,0.0086,0.2187,1137.2987,0.113427,31.269,-1605.2627758591,-1613.2377877401,-1621.534711738,-1502.939275792
C1C2N=C3CN=CN3C12,2.7077,75.25,-0.214,-0.0107,0.2033,961.1558,0.12779,25.78,-1630.36878344,-1640.546351911,-1649.436271914,-1519.8876663731
N#CC1C=CCN2CC12,3.5668,77.47,-0.2434,-0.0057,0.2377,1084.1331,0.13811,28.954,-1734.7536505721,-1745.130139396,-1754.612427895,-1618.790614881
c1c[nH]c(c1N2CC2)O,0.57,76.27,-0.1754,0.0586,0.234,1159.6287,0.137113,31.103,-1685.6473062681,-1695.688705286,-1705.171621294,-1569.7614541841
COC1C2CC1(C2)C=O,3.3787,77.82,-0.2419,-0.0269,0.215,1235.6404,0.158053,31.968,-1827.6231000451,-1838.999210706,-1849.668118724,-1699.5987138651
C1OC1C1C2C3C1CN23,2.3637,74.08,-0.2372,0.0868,0.324,1060.6845,0.148855,27.756,-1736.4422772911,-1748.0348785571,-1758.11079057,-1613.4843987771
COC1(C#N)C2CC1C2,3.5413,76.62,-0.2798,0.0226,0.3024,1056.0669,0.147715,31.059,-1768.998699229,-1779.855232438,-1789.930516942,-1646.67774235
CC1(O)CC=CC11CC1,1.2393,84.17,-0.22,0.026,0.2461,1061.1242,0.181966,35.298,-2039.344009136,-2052.5147955371,-2064.369068056,-1897.21698569
CCC(C)(OC)C(N)=O,3.1846,78.14,-0.2386,0.0382,0.2768,1219.0937,0.191109,40.712,-2023.4429310761,-2035.910907397,-2048.35880343,-1876.418827394
CC(CO)(C=O)N1CC1,3.6293,75.76,-0.2387,-0.0159,0.2228,1205.9842,0.167582,36.748,-1852.2622409301,-1863.62642892,-1874.888332943,-1717.965902295
CC(O)CNC(=O)C#C,3.5046,78.02,-0.2537,-0.0212,0.2325,1686.0122,0.144804,36.636,-1746.734679909,-1756.2652866011,-1766.3411986141,-1626.419869303
CC1CCOC(CO)O1,3.2709,75.35,-0.2563,0.0848,0.341,1288.4362,0.182762,34.442,-1941.3170631921,-1954.302734438,-1966.157634466,-1799.298598803
CC1CC(N1)(C=O)C#N,3.2152,73.95,-0.255,-0.0505,0.2046,1176.5871,0.134589,32.597,-1688.165499885,-1697.5643296871,-1707.0472456951,-1573.2453841521
O=CC1OCC11CN1,1.0784,61.83,-0.2476,-0.0403,0.2073,878.7395,0.117729,26.661,-1442.7981857231,-1451.425806964,-1459.723358471,-1342.535425212
CN=C1OCCC1C,2.5234,74.29,-0.2394,0.0338,0.2732,1021.1233,0.165912,30.621,-1792.462515757,-1803.969775799,-1814.639311326,-1666.40035022
CCC12CC3C1C(C)C23,0.2099,90.39,-0.275,0.0901,0.3651,1208.118,0.205489,34.894,-2174.827594799,-2189.6870079191,-2202.727272448,-2020.1045831961
c1c2c(oc1N)C=CC2,1.7541,82.16,-0.1641,-0.0002,0.1638,1129.2452,0.126272,28.956,-1695.162225235,-1704.77252557,-1713.661818064,-1585.442904094
C1CC(=CNC1)C=O,5.9331,75.95,-0.2057,-0.0169,0.1888,1020.5233,0.144498,27.9,-1676.168155314,-1686.592334822,-1696.075878339,-1562.362495565
COC(CO)C(=O)C#N,4.1148,67.06,-0.2779,-0.0919,0.186,1219.1454,0.121177,33.742,-1570.8897153661,-1578.857197139,-1587.746489633,-1463.2788244651
CCNc1c[nH]nc1C,2.4029,83.26,-0.1851,0.0378,0.2229,1484.0071,0.171729,35.025,-1892.531375987,-1904.253244107,-1915.51514813,-1757.8553944071
CCC1CC1(C#C)C#N,4.4448,84.33,-0.2621,0.0096,0.2717,1352.6255,0.145419,35.268,-1835.305692732,-1845.2410427291,-1855.316954742,-1714.457499476
OCC1NC1C(=O)C#C,4.0778,74.48,-0.258,-0.0685,0.1895,1397.6457,0.122223,33.073,-1585.142954792,-1593.50262969,-1602.392549693,-1477.5326914
CC1(O)C2OCC(O)C12,1.4234,70.73,-0.2334,0.0674,0.3008,1073.2081,0.158205,34.079,-1793.6328200421,-1804.978182762,-1815.64709078,-1664.620734696
C1C2C3C4C3C3C4C1C23,0.1836,79.57,-0.2371,0.0861,0.3232,798.981,0.163881,25.142,-1930.786834663,-1944.2996134691,-1954.968521487,-1800.1356958091
CC12CC(O1)C(C)(C)C2,1.5525,84.89,-0.2385,0.0867,0.3252,1152.7354,0.205095,36.473,-2164.01498722,-2178.8053743501,-2191.846266388,-2008.5013142771
C(C1CO1)C1=NC=CO1,2.4516,70.74,-0.2398,0.004,0.2438,1310.4062,0.125146,27.72,-1628.90668747,-1638.302379727,-1647.191672221,-1520.310607439
CC1CC(COC=O)O1,5.6009,73.38,-0.259,0.0134,0.2724,1499.5592,0.157529,33.073,-1816.1672957411,-1827.1524682951,-1837.8213763131,-1688.774183615
CC(C)(C#N)NC1CC1,4.2593,83.4,-0.2274,0.0356,0.263,1388.7691,0.181008,37.63,-1983.375853917,-1995.7227210011,-2007.577621029,-1842.4693354761
CC1(O)C2COC1CO2,0.5376,69.21,-0.2395,0.0789,0.3184,931.6338,0.160545,31.083,-1809.1956707511,-1821.3053394331,-1831.974247451,-1679.150078082
CC1C2CC1N=C(C)O2,1.6028,79.37,-0.2363,0.0244,0.2608,1136.588,0.172079,32.026,-1932.862006926,-1945.5251385461,-1956.78641506,-1796.8638638831
CCC(C)C#CC,0.1229,76.63,-0.2394,0.0641,0.3035,1220.8476,0.169246,32.502,-1783.898900434,-1794.8043793451,-1805.474542381,-1662.081833282
N=C1OCC(=O)C2CC12,1.3138,71.36,-0.2541,-0.0323,0.2218,1037.7316,0.125479,28.521,-1636.956372922,-1646.444309002,-1655.334229005,-1527.6355199961
OC12CCC1OC2C#C,2.4569,73.92,-0.2408,0.0152,0.256,1046.9528,0.133799,32.342,-1689.3182339181,-1699.0803914311,-1708.563307439,-1574.020357767
c1nc(on1)C2(CC2)O,0.9588,67.94,-0.2556,-0.0301,0.2256,1076.2315,0.112632,28.474,-1503.672206304,-1512.1856209071,-1520.482544905,-1400.7255898
CC1CN1C1C(O)C1O,2.8214,76.18,-0.228,0.0775,0.3055,1259.7999,0.169829,34.697,-1836.2657815021,-1848.3447022431,-1859.606606266,-1701.168741383
O=C1C2OC1C1OC21,3.0219,52.63,-0.261,-0.0147,0.2463,654.783,0.083968,21.671,-1245.5708520051,-1252.7978731581,-1259.3158091411,-1163.536600435
O=C1C2OCC2C11CN1,2.3703,70.01,-0.2408,-0.0481,0.1927,997.7606,0.124771,27.953,-1588.0690292591,-1597.6153236761,-1606.505243679,-1478.521645584
COC12CC(C1)N1CC21,1.9234,78.13,-0.228,0.0902,0.3182,1063.9414,0.172367,30.802,-1882.151122109,-1895.1637762421,-1906.425680265,-1745.96221633
N=C1CC2=C(N1)C=NN2,0.3662,73.67,-0.1988,0.0047,0.2035,1081.3345,0.116823,27.144,-1529.599623166,-1538.574884393,-1546.871808391,-1425.7519037381
CC(=O)OC,1.7569,39.33,-0.2685,0.0174,0.2859,427.6606,0.089436,19.501,-1035.488996422,-1041.362480662,-1047.289303167,-968.018601233
CCC1CCC(O)C1O,0.6823,81.04,-0.2555,0.0604,0.3159,1395.0526,0.206297,37.208,-2122.4211806641,-2136.6311219691,-2149.672014007,-1968.227786657
O=C1CC23CC(CO2)C13,3.4276,73.68,-0.2441,-0.0152,0.2288,934.7453,0.136773,27.669,-1690.4609278071,-1701.3745643351,-1710.857480343,-1573.680247889
CC1C(=O)C2(O)CC12O,3.63,70.12,-0.2302,-0.0114,0.2188,1083.3282,0.132644,34.394,-1672.2863846401,-1681.525199647,-1691.008115655,-1557.0738497131
CC1CC11C=CNC1=O,3.0238,79.16,-0.2059,-0.0017,0.2042,1107.2023,0.1483,31.889,-1828.1652678211,-1838.9653252201,-1849.041237233,-1705.7809325331
CCCOCC(C)CC,0.831,94.73,-0.2483,0.0867,0.3351,2465.41,0.249392,42.989,-2420.983687774,-2437.312099463,-2452.7249755211,-2242.511343048
OC12CC(OC1=O)C=C2,3.2557,64.01,-0.2576,-0.0292,0.2285,866.1812,0.114094,27.215,-1580.8037300571,-1589.9823042001,-1598.2786006891,-1477.003073804
CC12CC1OCC=CC2,1.0788,83.56,-0.2335,0.0204,0.2539,1091.663,0.183409,33.176,-2031.8038609921,-2045.2865193661,-2057.141419394,-1889.40449864
CC12CC3C4C1C2C34C,0.1102,85.54,-0.2105,0.0929,0.3034,1064.3737,0.183299,32.343,-2071.9882823341,-2085.7407695781,-2097.595669606,-1929.4364352951
Cn1c2c(cco2)nn1,3.7957,69.76,-0.2276,-0.0111,0.2165,975.4295,0.103236,25.699,-1444.979407007,-1453.093725886,-1460.79702637,-1348.038051633
C#CC12CC3C(OC1)C23,1.2218,77.32,-0.2344,0.0396,0.274,990.8278,0.136654,29.132,-1745.3503950551,-1755.9841625691,-1765.467078577,-1629.0811349721
OC1C=CC23CC12OC3,2.4164,72.05,-0.2268,-0.0014,0.2254,939.1958,0.136527,29.251,-1695.0618237951,-1705.5876597611,-1715.070575769,-1578.6181162101
OC1(CC1(O)C#C)C=O,3.3413,70.82,-0.2425,-0.0402,0.2023,1113.0237,0.107685,34.464,-1526.7501047971,-1534.2306395861,-1542.5275635841,-1424.906021606
CCOC(CC)C(N)=O,3.7114,80.16,-0.2362,0.0289,0.2651,1500.8411,0.19098,40.013,-2022.7714964461,-2035.0054119101,-2047.453307943,-1876.9327572651
CCOC=NCC#CC,3.3653,87.29,-0.2395,0.0291,0.2687,1912.8244,0.167622,37.371,-1909.534359851,-1920.311826926,-1931.573730949,-1777.574237223
OCC12CC1(OC2)C=O,1.7892,70.45,-0.249,-0.042,0.207,1154.4847,0.134005,31.819,-1658.6895196281,-1668.3004474721,-1677.7827359711,-1543.5466382001
CC1(NC1C=O)C(N)=O,4.3628,71.2,-0.2512,-0.0396,0.2116,1259.2536,0.134246,34.243,-1653.1479876491,-1662.292048797,-1671.774964805,-1538.085427373
N1C2C=CC1C1OC21,3.0815,62.25,-0.2206,-0.0032,0.2173,663.3343,0.122169,22.602,-1493.931384097,-1503.977175678,-1512.274727185,-1391.705147925
COC1C2NC2C1=NO,2.2015,73.6,-0.2316,0.0001,0.2317,1147.4652,0.134468,32.094,-1564.8085256471,-1574.428866126,-1583.911154625,-1449.1862273431
C1=CN(C(=O)C1=O)C=O,2.5704,65.12,-0.2645,-0.1164,0.1481,1089.1586,0.077524,26.167,-1367.858550907,-1373.933465536,-1380.451401519,-1284.7763593071
OC12CC=C3C=CC1C23,1.7215,79.7,-0.1894,-0.0148,0.1746,928.147,0.136626,29.059,-1744.528358265,-1755.292020142,-1764.774308641,-1627.8976529981
COC1CC(=O)C=C1N,5.2485,78.44,-0.2196,-0.0151,0.2044,1277.3646,0.147836,33.023,-1773.2657604291,-1783.7169228241,-1793.792834837,-1651.278010829
CC1C2OC1C2(O)C#C,1.5075,75.85,-0.2461,0.0296,0.2757,1141.1639,0.132703,33.533,-1666.540284727,-1676.19576571,-1685.678681718,-1550.9455968191
OCC12COC(=O)C1O2,3.5913,61.09,-0.2682,-0.0175,0.2508,1146.8246,0.112363,28.734,-1514.9912136461,-1523.399206737,-1531.696130735,-1412.3508215341
OC1=CC(=O)NC(=N)O1,4.3178,64.91,-0.2483,-0.0261,0.2221,1076.3936,0.090382,27.92,-1382.6884711041,-1389.599227721,-1396.710159709,-1292.570021087
CC1OCC1CC=O,1.3329,68.82,-0.249,-0.0267,0.2223,1184.5241,0.151955,30.137,-1705.4947884291,-1716.053254863,-1726.129794385,-1586.685999423
CC(=O)C12CC1N1CC21,2.4738,76.91,-0.2305,-0.0182,0.2124,1108.4638,0.146392,31.348,-1759.0633492321,-1769.9562779631,-1780.032189976,-1636.802633217
O=C1OCC11C2CN1C2,4.3442,68.77,-0.2533,-0.0123,0.241,975.0582,0.125854,26.631,-1584.1847485491,-1594.11758851,-1603.006881004,-1474.083274427
CC1(C)OCC2CC2O1,1.6267,77.66,-0.2407,0.0825,0.3231,1072.9757,0.182088,34.266,-1984.5756511251,-1997.864409218,-2009.718681737,-1842.0896925311
C1OC2C3C4NC4C2C13,3.0398,73.74,-0.2314,0.0805,0.312,917.5872,0.151812,25.876,-1764.083421232,-1776.3825976321,-1786.458509645,-1639.9608860141
CC1(CN1)C(=O)N1CC1,3.1893,76.73,-0.24,0.0022,0.2421,1162.8226,0.158631,33.348,-1795.4162006201,-1806.5651530231,-1817.234061041,-1667.226152064
CN1CC(O)C11COC1,2.5336,75.07,-0.2229,0.0663,0.2892,1133.9469,0.170088,33.533,-1839.0368612461,-1851.167865234,-1862.429769257,-1703.742783301
OC12CC1COC2,1.3819,56.33,-0.2514,0.0725,0.3239,637.6785,0.126063,24.068,-1425.6828777481,-1435.1450859591,-1443.443264975,-1326.3482030481
CC1(C)C(=O)CC11CN1,2.5713,79.13,-0.2367,-0.0232,0.2135,1116.2147,0.168618,35.444,-1917.6919768511,-1929.54624937,-1940.808153393,-1783.01662278
NC(=O)C(CC#C)C=O,1.4065,72.15,-0.2589,-0.0491,0.2098,1329.331,0.121324,34.213,-1632.157811599,-1640.3574717021,-1649.247391705,-1524.533743009
COc1c([nH]cn1)CO,2.5585,73.31,-0.19,0.0285,0.2185,1278.7934,0.136514,31.973,-1652.1414632131,-1661.5528431951,-1671.0357592031,-1537.201267192
CCCCC(C)C#C,0.7563,85.19,-0.2565,0.0588,0.3154,1668.2686,0.197662,37.248,-2053.823151802,-2066.86404384,-2079.312567382,-1909.6077784041
CC1=C(C(OC1)(C)C)C,1.7133,89.2,-0.2188,0.0304,0.2493,1244.917,0.202739,39.243,-2183.6039356731,-2197.3815232771,-2210.421787806,-2029.6935482251
C1C2C1C1CC2OC=N1,2.192,73.04,-0.2449,0.0239,0.2688,840.1044,0.152189,26.432,-1800.7443795391,-1812.9142890851,-1822.989573589,-1676.7165981801
CC12CN3C(=O)C1C23C,4.7002,76.67,-0.238,0.0048,0.2428,1038.9455,0.146723,31.634,-1780.311431481,-1791.101448736,-1801.177360749,-1657.874385437
O=C1CC=CC2CN12,3.5255,66.8,-0.2376,-0.003,0.2347,779.7952,0.120811,24.727,-1532.9524037531,-1542.2916202001,-1550.588544198,-1431.6730786621
CC12C3C1C1C=CC3N21,1.6998,78.84,-0.2125,0.0087,0.2212,924.1626,0.149812,27.711,-1812.6701880841,-1824.5307356931,-1834.606647706,-1689.1921046091
Cc1ccc(nc1)C#C,2.58,91.36,-0.2365,-0.04,0.1965,1312.5232,0.124617,30.426,-1748.954179242,-1758.037999526,-1766.927919529,-1640.558274582
C1CC1(CC#N)C#N,5.8236,65.95,-0.3073,0.0062,0.3135,952.9436,0.107224,27.513,-1474.38887131,-1481.9836127371,-1489.688168239,-1381.068870375
CC(C)C1COC1C#N,4.2098,78.6,-0.2779,0.0005,0.2784,1266.0237,0.169919,34.728,-1924.7112925251,-1936.47394873,-1947.735225244,-1790.2367413341
CC1OC11CCC2OC12,0.7261,75.01,-0.2539,0.0766,0.3304,1144.9387,0.15913,31.254,-1850.0082286021,-1861.8361457431,-1872.505053761,-1720.920842176
CC1(CO)OCC1CO,2.8062,74.35,-0.246,0.0643,0.3103,1366.051,0.18086,36.859,-1919.5506585091,-1931.896898084,-1943.751798112,-1778.4696925661
NC(=N)C(O)(C#C)C#N,5.8524,69.46,-0.2591,-0.02,0.2391,1060.4498,0.097807,34.973,-1427.027002026,-1433.41253361,-1441.116461603,-1331.888480009
C1CC=CCOCOC1,2.0724,80.15,-0.2425,0.0027,0.2452,1146.5371,0.184614,32.599,-1976.756888985,-1990.1880916211,-2002.042991649,-1834.41588497
NC1CC1(CCO)C#N,4.2811,77.06,-0.2421,0.0354,0.2775,1397.7707,0.158175,36.378,-1804.6437204651,-1815.0465646671,-1825.715472685,-1677.411878152
O=CC12OCC1CC2=O,3.9736,66.63,-0.2424,-0.0527,0.1897,992.9508,0.1103,28.741,-1547.345577686,-1555.602968617,-1563.899892615,-1445.419290816
OCC1OCC1N1CC1,3.4946,75.69,-0.2391,0.0654,0.3044,1342.8474,0.170818,32.898,-1834.4240425871,-1846.560694156,-1857.822598179,-1699.6514246211
OC1=CC=C(N1)C1CN1,2.5383,76.31,-0.1842,0.0486,0.2328,1322.9773,0.137608,31.17,-1689.9256626301,-1699.816459488,-1709.299375496,-1574.6284139881
OC1C2COC(C#N)C12,5.223,68.1,-0.2569,0.0039,0.2608,998.5074,0.125483,28.981,-1617.8838643761,-1627.349210132,-1636.239130135,-1508.284397454
C1CC(=O)C(=C1N)CO,4.9988,78.19,-0.2147,-0.0112,0.2035,1205.5401,0.148636,33.298,-1782.882335854,-1793.288317601,-1803.364229614,-1660.885801128
CCC1(CCOC1)OC,1.8454,81.18,-0.2388,0.076,0.3148,1247.9389,0.204871,36.875,-2110.4081483681,-2124.5245908321,-2137.564855361,-1956.445050164
CC(C=O)C(O)C#N,2.1457,62.01,-0.264,-0.0432,0.2208,1060.2191,0.116007,30.837,-1482.732858483,-1490.379055648,-1498.675979646,-1383.739548679
ON=C1CCC2CC2C1,0.8729,81.43,-0.2381,0.0142,0.2522,1179.8428,0.172993,32.246,-1904.701913042,-1917.374457297,-1928.63636132,-1768.986149049
COCC1(C)CN=CO1,2.1877,75.85,-0.2456,0.0269,0.2725,1316.3759,0.169969,33.876,-1880.3244434101,-1892.1887560731,-1903.450032587,-1745.6647770641
CCC(NC)C(=O)OC,1.6745,79.24,-0.2144,0.0152,0.2295,1458.0052,0.191987,38.863,-2015.708882651,-2028.214509512,-2040.6624055451,-1869.109602562
CC1=CCC=CC(=O)N1,3.5629,81.88,-0.2179,-0.0306,0.1873,1168.0164,0.149034,31.691,-1833.5122720101,-1844.2828364861,-1854.358748499,-1711.3124243681
C1OCC23OC12CC=C3,2.6395,71.47,-0.2483,-0.0051,0.2431,929.8204,0.137662,27.369,-1726.3895831111,-1737.280001806,-1746.762917814,-1609.565605072
CC12CC(O)C1COC2,2.3516,76.93,-0.2496,0.0738,0.3234,1055.6661,0.183997,32.856,-1986.0860652881,-1999.630847053,-2011.4857470811,-1843.5028427991
C1CC2(C1)OC1CCC21,1.5117,81.9,-0.2336,0.0746,0.3083,1135.7921,0.183672,31.17,-2014.515988042,-2028.2898105921,-2040.14471062,-1872.2841705931
Cc1cc(ncn1)N,3.377,71.15,-0.2332,-0.0123,0.2209,921.5252,0.121177,27.143,-1526.335948857,-1535.112289731,-1543.409213729,-1425.359710613
N=C1OCC2(CN12)C#N,4.0652,68.57,-0.283,-0.017,0.266,1051.492,0.102308,27.087,-1448.879375442,-1456.760888482,-1464.464816475,-1352.202828866
N#CC1CC1C1CO1,5.5222,65.63,-0.2823,0.0305,0.3128,916.8836,0.118999,26.714,-1509.9178033811,-1518.625118265,-1526.922669772,-1409.709636153
CCC(C)(C#C)C(C)C,0.5271,94.45,-0.2574,0.0603,0.3176,1374.3364,0.225304,43.815,-2328.1192583731,-2343.0420499021,-2357.26893395,-2161.591547462
c1cnc(c(n1)C=O)F,3.8076,66.34,-0.2643,-0.0956,0.1687,1017.4803,0.077938,24.75,-1342.347800021,-1348.710741281,-1355.228677264,-1259.060412978
C1COC(=N1)CO,3.1656,54.45,-0.2556,0.0202,0.2758,765.9013,0.114461,23.601,-1332.793975496,-1340.920844555,-1348.626027566,-1240.988153778
COc1cn2c(n1)CC2,2.6858,77.67,-0.1885,0.034,0.2226,1246.3624,0.137451,29.183,-1684.984029255,-1695.053666178,-1704.536582186,-1569.295214997
Cc1c(oc(=O)[nH]1)O,3.7963,56.86,-0.198,0.0458,0.2438,901.4069,0.094678,27.623,-1336.0701999851,-1342.716147804,-1349.827707301,-1248.6864341901
CC(C=O)C1(CC1)C#N,3.4278,76.77,-0.2571,-0.0348,0.2223,1193.5783,0.145429,34.089,-1809.8382399671,-1819.8143780491,-1829.890290062,-1689.058445192
CC12C=CCN1C2C#N,3.331,77.97,-0.2404,-0.0089,0.2315,1009.0706,0.136348,30.477,-1739.507658756,-1749.6256138721,-1759.107902371,-1623.4787346201
NC1=NC(=O)C=NC=N1,4.035,69.34,-0.2396,-0.0858,0.1538,978.0443,0.091057,27.32,-1365.596380962,-1372.546043137,-1379.656975125,-1275.186766769
C1CC1C2(COC2)O,0.7725,67.56,-0.2514,0.0612,0.3126,953.0774,0.153158,29.823,-1685.553179918,-1696.5691004131,-1706.645639935,-1565.5508687941
CC1=CNN=C1OC=N,4.2885,75.03,-0.2283,0.0068,0.2351,1284.4795,0.124988,30.627,-1591.315133316,-1600.04127347,-1608.931193473,-1482.906678476
OC12CC(=O)C1C1OC21,3.743,64.18,-0.2377,-0.0258,0.2119,933.0157,0.110446,29.015,-1524.4942099421,-1533.18018952,-1541.477113518,-1421.38318608
C[NH2+]CC1=CN=C([O-])O1,4.2906,77.36,-0.243,-0.0938,0.1492,1735.5191,0.133112,34.208,-1653.752906325,-1662.3140116121,-1671.7963001111,-1541.2474452241
CC1C2(C)CC1(C)CC2,0.1153,92.42,-0.2692,0.0818,0.351,1181.3038,0.229374,37.965,-2349.0686463381,-2365.4246684231,-2379.650924962,-2180.5724396941
COC12CC1(O)CC2O,2.6561,72.42,-0.2298,0.0717,0.3016,1138.8037,0.15605,35.743,-1776.5074719231,-1787.1562996531,-1797.8252076711,-1648.718401618
C1C2CC11COCC1O2,1.869,73.93,-0.2458,0.0774,0.3232,947.4215,0.162593,27.669,-1839.491177762,-1852.1737621611,-1862.8426701791,-1709.5246512271
CCC(O)C(OC)C#N,4.5602,76.71,-0.286,0.0168,0.3029,1485.4109,0.167874,37.885,-1875.1713395021,-1886.133294223,-1897.395198246,-1741.463604309
CCC1C2CC1C2(C)O,1.3665,86.5,-0.253,0.0763,0.3293,1361.4789,0.205012,37.111,-2132.3383329001,-2146.8363008361,-2159.876565365,-1977.625361441
CC12NC1C1OCC1=C2,2.5531,78.17,-0.2326,-0.0028,0.2298,1062.6569,0.14861,29.648,-1757.915007762,-1769.243427739,-1779.319339752,-1634.832882466
CCNC1COC1=O,4.3218,65.14,-0.2375,0.0065,0.2441,1144.3342,0.142218,29.023,-1606.8591587551,-1616.793881243,-1626.27742476,-1493.83537522
CC1(CO1)C#CC=O,2.8674,71.25,-0.2712,-0.0693,0.2018,1315.9548,0.104039,28.77,-1432.6814856251,-1439.796810176,-1447.500738169,-1340.389971941
COC1(C)CC(C1)C=O,3.1281,80.32,-0.2453,-0.0205,0.2248,1463.1613,0.179464,36.342,-1982.0455348371,-1994.428169934,-2006.283069962,-1841.444613279
N#CC12CN1CC21CN1,4.1216,74.4,-0.2497,-0.0125,0.2372,1017.637,0.125259,29.04,-1585.572798457,-1595.038144213,-1603.928064216,-1475.851594789
c1cc(c(nc1)C#N)F,5.8897,71.19,-0.2792,-0.0759,0.2034,1036.4383,0.079092,25.028,-1400.062940296,-1406.499300109,-1413.016608583,-1316.8132037931
OC1CC(C1)(C#C)C#N,2.6997,75.41,-0.2781,0.0073,0.2854,1212.2624,0.122539,33.123,-1650.7647084671,-1659.4237051581,-1668.313625161,-1542.3437034471
Cc1c(onc1C#C)C,3.483,81.04,-0.2484,-0.0299,0.2186,1219.3745,0.121984,32.455,-1663.5583619591,-1672.0146732431,-1680.904593246,-1555.8313818931
CNc1ccn(c1O)C,0.2767,80.09,-0.174,0.06,0.234,1279.644,0.15957,34.695,-1826.0160494961,-1836.879485304,-1847.547765813,-1698.004841005
CC(=O)CCCC#C,2.8836,74.73,-0.2469,-0.0124,0.2345,1604.5237,0.149864,33.75,-1759.681445597,-1769.500706429,-1779.577245951,-1642.320947363
CC1CC2(COC2=O)N1,3.0927,71.61,-0.2382,-0.0017,0.2365,1118.4136,0.148239,30.913,-1754.4724933881,-1765.3221239981,-1775.3980360111,-1631.9915217141
CC1CC1(C)CN1CC1,1.0251,90.86,-0.2291,0.085,0.3141,1560.5432,0.216157,38.195,-2202.6325185891,-2217.6004907661,-2231.234378809,-2041.9883320621
N=C1OCCNC1=O,6.0435,60.77,-0.2566,-0.0361,0.2205,834.475,0.109399,25.366,-1385.738164844,-1393.864406394,-1401.568961896,-1291.217739192
C(#N)c1nc(on1)N,6.502,55.73,-0.2718,-0.0592,0.2126,908.3227,0.06181,23.307,-1074.123470534,-1078.933954528,-1084.26652601,-1005.472103407
CC1C(C)C1CCC#C,0.9251,92.29,-0.2528,0.0565,0.3092,1695.8651,0.203409,39.575,-2190.9702638241,-2204.6399198801,-2217.680811918,-2037.9854521511
O=CC12COCCC1N2,3.4778,72.57,-0.2502,-0.0284,0.2217,1105.8787,0.149053,29.826,-1742.1469616101,-1753.2745787071,-1763.35049072,-1619.3001521891
CN1C=NC(=N)N=C1C,7.4584,80.96,-0.2199,-0.0281,0.1918,1152.9277,0.137508,30.751,-1666.918672654,-1676.727893342,-1686.21080935,-1551.113141722
CC1OCC(O)C1O,1.4123,63.08,-0.2474,0.0647,0.3121,877.7793,0.154374,30.101,-1662.0140623101,-1673.0927337051,-1683.169273227,-1541.5611997241
COC1OC(=N)C(C)=C1,2.4048,77.96,-0.2541,-0.0299,0.2242,1300.9913,0.146876,32.591,-1767.0816592341,-1777.401044739,-1787.476956752,-1645.3518158331
CC1C=CC2(OC12)C#C,1.8786,81.08,-0.2473,-0.0129,0.2345,1166.195,0.134518,31.816,-1759.3538858991,-1769.3350440531,-1778.817960061,-1643.8018686031
CCC#CCC1CN1C,1.0438,91.95,-0.2229,0.0559,0.2788,1844.4871,0.192403,37.777,-2068.467956844,-2081.3312638351,-2093.779159868,-1922.6154124651
CCC(OC=N)C#N,3.5331,68.16,-0.2852,-0.0017,0.2835,1149.7071,0.128865,30.592,-1545.0802701961,-1553.630080321,-1562.520000324,-1439.461092861
c1c[nH]cc(c1=O)C#N,9.2374,74.8,-0.2433,-0.0562,0.1871,1071.1408,0.092196,26.682,-1484.789205476,-1491.8706445411,-1498.98094902,-1394.973842306
C1C=C(CO1)C#CCO,2.192,86.37,-0.2223,-0.0187,0.2036,1898.4138,0.134772,32.028,-1714.0414610091,-1723.2401154401,-1732.723031448,-1600.7622813111
C1CC12CC(=O)NC2=O,2.1684,70.66,-0.2576,-0.0176,0.2399,1094.6391,0.125707,28.933,-1674.6853515471,-1684.1488147761,-1693.038734779,-1565.305512775
C(=O)C(=O)n1nnnn1,1.7467,55.59,-0.3076,-0.1475,0.1601,1103.0292,0.052048,24.066,-1016.725222304,-1020.999813612,-1026.331757585,-946.786834218
CC(CO)C1(C)CN1C,0.9956,85.87,-0.2191,0.0747,0.2938,1371.6274,0.214809,40.947,-2156.0205225601,-2170.4086764211,-2184.041936955,-1995.437204406
OC1C(O)C1CC1CN1,3.6043,74.9,-0.2251,0.0464,0.2716,1309.7346,0.171065,34.484,-1837.3162315681,-1849.396407327,-1860.65831135,-1702.128202644
C1NC1C12CCC1O2,1.549,68.52,-0.2397,0.0715,0.3112,931.7575,0.14281,27.132,-1607.883253443,-1618.535846227,-1628.019389744,-1493.964642074
CC12OC3C4OC1C2C34,1.7186,69.21,-0.2027,0.0794,0.2821,864.3677,0.137554,27.001,-1718.221298458,-1729.297459817,-1738.779748316,-1601.1632595621
CC12C3C1C1OC3C2O1,2.3667,68.85,-0.2622,0.0905,0.3527,861.5529,0.138358,26.083,-1721.1260376191,-1732.354056156,-1741.836972164,-1603.9839125171
CCC1(C)C2OC2C1O,1.8272,77.16,-0.2467,0.0733,0.32,1124.0281,0.180905,35.862,-1965.0663963151,-1977.9202906711,-1989.7751906991,-1823.138920731
CC1(OC1C=O)C1CN1,1.8789,74.0,-0.254,-0.0484,0.2056,1249.6771,0.145684,32.689,-1724.7003288831,-1735.062385,-1745.138297013,-1602.76466253
[NH3+]CC#CCCC([O-])=O,5.4313,77.25,-0.2555,0.0155,0.271,1624.4581,0.146689,35.07,-1750.7093219151,-1760.3327999391,-1770.4087119521,-1630.8940084731
CC(=O)CN1CC1C=O,2.194,75.71,-0.2456,-0.0415,0.2041,1567.346,0.144008,33.798,-1743.563876932,-1753.458438844,-1763.534350857,-1623.100346693
CCC1CC11CC2NC12,1.5038,87.35,-0.2214,0.0847,0.3061,1402.3257,0.194372,34.427,-2065.598358187,-2079.5899263601,-2092.037822393,-1917.3932825671
OCC1C(O)C2CC12O,3.0373,70.94,-0.2417,0.0574,0.2991,1152.5088,0.158444,34.622,-1781.7760374871,-1793.0460991271,-1803.7150071451,-1652.829213077
CC1C(O)C2=CCCC12,1.4907,84.46,-0.2277,0.0162,0.2438,1137.3569,0.18371,33.424,-2030.061896008,-2043.432230271,-2055.28650279,-1887.959972922
c1c(oc(=O)c(n1)F)F,2.7359,54.3,-0.2607,-0.0896,0.1711,1013.1985,0.052502,24.221,-1135.768072167,-1140.5020000631,-1145.8333165271,-1065.544167486
COC(=N)CCO,1.3017,58.42,-0.2603,0.034,0.2942,1074.6688,0.135571,28.714,-1449.154851893,-1458.069872256,-1466.961047277,-1345.189160773
CN=C(C#C)OCC#N,4.6935,77.7,-0.2732,-0.0429,0.2303,1532.1931,0.109515,33.106,-1544.641013896,-1551.891252882,-1560.18817688,-1443.790904961
CN=C1OCC1(C)C#C,1.7642,81.31,-0.2519,0.0195,0.2713,1229.188,0.144849,34.959,-1776.297883917,-1786.134087492,-1796.209999505,-1655.33736655
CC12OC(=N)C3C1OC23,1.8754,70.0,-0.2515,0.0076,0.2591,962.2099,0.124503,27.964,-1593.9180406481,-1603.792522272,-1612.682442275,-1483.634588916
CCC(O)C#CC#C,1.2872,83.57,-0.2476,-0.0236,0.224,1538.298,0.12727,33.368,-1603.94437945,-1612.272051389,-1621.162598901,-1498.676607155
C#Cc1ccncn1,2.3272,71.58,-0.2597,-0.0652,0.1945,880.1414,0.085689,23.273,-1350.527379836,-1357.2800041851,-1363.797940168,-1269.216646143
CCN=C1CC(CO)O1,0.9006,79.85,-0.252,0.0244,0.2764,1642.7035,0.169822,34.858,-1873.3063827541,-1884.9523222851,-1896.214226308,-1739.4518104551
NC1=C(C=O)C(=N)OC1,8.1986,75.13,-0.231,-0.0461,0.1849,1129.8658,0.112353,30.771,-1536.534852634,-1544.504216934,-1552.801140932,-1434.041925137
NC(=O)C1C(O)CC1O,1.8594,67.79,-0.2494,0.0149,0.2642,1068.8018,0.148257,33.19,-1712.638978394,-1723.2445080031,-1733.3204200161,-1590.166164337
C(C=O)NCC=O,0.5827,56.04,-0.2571,-0.0428,0.2142,1274.9805,0.110458,26.217,-1321.598587427,-1328.91345984,-1336.618642851,-1231.3358103401
CC12NC1CC(=O)C2O,4.3962,71.43,-0.2351,-0.0204,0.2146,1055.5127,0.147028,32.613,-1753.810471393,-1764.3777229531,-1774.453634966,-1631.784443744
CC1(O)CC1(C)C(N)=O,3.303,76.24,-0.2353,0.0303,0.2656,1180.615,0.169057,37.947,-1893.2900343681,-1904.8682029271,-1916.13010695,-1758.1697764161
c1c(=O)c(con1)C#N,3.8522,66.62,-0.2827,-0.0981,0.1846,1037.432,0.06633,25.028,-1261.950091923,-1267.366749611,-1273.29106208,-1185.2779047581
CNC(=O)C1COCO1,2.7199,68.72,-0.2422,0.0284,0.2705,1287.9742,0.148281,31.465,-1717.066054389,-1727.349671881,-1737.425583894,-1595.955562371
CC1(CC2(C1)CC2)C,0.1467,82.61,-0.2598,0.0851,0.3449,1077.7607,0.199363,33.983,-2057.18785506,-2071.3394380281,-2083.78796157,-1911.0529316311
CC12C3C1C1C4C(C31)N24,1.4368,76.44,-0.2364,0.0699,0.3064,840.6321,0.149852,26.678,-1808.998632925,-1821.1340294761,-1831.20931398,-1685.2431904721
C#CCC1=CCC(=O)C1,2.6217,80.35,-0.2421,-0.0172,0.225,1383.6396,0.134062,32.175,-1788.774645364,-1798.437656455,-1807.920572463,-1674.359046867
O=CC1CC2CC3C2C13,2.6576,77.46,-0.2428,-0.0162,0.2267,986.6162,0.1612,28.784,-1907.3531385671,-1919.706280741,-1930.375188759,-1778.130210197
CC1=CCC2C3CC12C3,0.3183,88.94,-0.2238,0.0227,0.2464,1068.9468,0.184692,31.051,-2053.115949159,-2067.1206950211,-2078.975595049,-1910.4379728111
C#CC#CC(=O)NC=O,6.0767,83.91,-0.2661,-0.0856,0.1804,1783.1249,0.074843,30.544,-1364.785639334,-1369.7981812261,-1376.3154897,-1283.685121156
c1c[nH]nc1CCO,2.8859,66.56,-0.2415,0.0244,0.2659,1175.6868,0.132255,27.839,-1549.601472541,-1558.9011559211,-1567.791075924,-1443.363571332
CC1(CO1)C(C=O)C#C,3.7181,74.8,-0.2534,-0.0372,0.2162,1188.6472,0.131381,34.57,-1704.3979026971,-1713.403284356,-1722.886200364,-1590.543297246
CCCC1(C)C(C)C1C,0.0553,96.67,-0.2483,0.0789,0.3272,1554.9048,0.249933,43.244,-2469.6212828551,-2486.2709791521,-2501.68385521,-2290.079662793
C1C2CCCC3CCC123,0.1954,88.78,-0.2515,0.089,0.3405,1093.3072,0.209096,32.376,-2214.056319934,-2229.6430159851,-2242.683908023,-2058.2747006481
O=C1[CH-][NH+]2CCC2=C1,8.1731,71.87,-0.1685,-0.0236,0.1449,871.2701,0.120238,25.379,-1484.00230919,-1493.3214453491,-1501.618996856,-1382.6533306
CC#CC1C(O)C1(C)O,1.0755,82.22,-0.2311,0.0416,0.2727,1441.8091,0.15491,38.434,-1836.6837024961,-1846.7495743651,-1857.417854874,-1710.0906643451
C1CCC(C1)NC=O,3.7131,72.88,-0.2468,0.0351,0.2818,1162.8387,0.167556,29.454,-1805.379161013,-1817.094126534,-1827.763662061,-1679.933836823
CC1(OC2CC12)C(N)=O,2.4933,71.28,-0.2329,0.031,0.2639,1058.9994,0.146602,33.265,-1748.4904500911,-1759.059584178,-1769.135496191,-1626.1243125641
[NH3+]CCC1=CC([O-])=CO1,11.4378,79.0,-0.1505,0.0037,0.1542,1335.4045,0.14635,32.352,-1704.2410254471,-1714.9306412621,-1725.0065532751,-1582.2018201091
CC12C3NC(=O)C1OC23,4.5578,68.22,-0.227,0.0063,0.2333,954.1805,0.12531,28.291,-1616.841571927,-1626.5648238821,-1635.454743885,-1506.76206062
CCC(OC(C)C)C=O,2.1462,83.52,-0.241,-0.0284,0.2126,1545.8962,0.201148,40.252,-2121.8940731041,-2135.133257986,-2148.173522515,-1969.374873109
CC1(CC1C#N)C1CN1,3.903,80.97,-0.2571,0.0242,0.2813,1301.5044,0.159266,33.582,-1851.133979748,-1862.368273375,-1873.037181393,-1722.7895639781
CCC(CC1CO1)OC,2.1249,83.31,-0.2434,0.0847,0.3281,1607.3903,0.203017,38.221,-2093.3844567071,-2107.0032845341,-2120.0441765721,-1940.7472850201
C1CC1(CCCO)CO,0.2948,82.6,-0.26,0.0727,0.3327,1732.2726,0.203906,39.226,-2097.2888177051,-2110.875015064,-2123.915907102,-1944.346049135
N=C1ON=CC(=C1)C#C,3.3096,81.44,-0.2432,-0.0922,0.151,1170.3862,0.088559,28.21,-1406.914711067,-1413.748911586,-1420.859843574,-1317.372314312
N#CCC12CCC1OC2,3.1344,75.19,-0.2559,0.0227,0.2786,1187.0424,0.148071,30.373,-1788.8719092591,-1799.7140097611,-1809.789921774,-1667.106925354
CC(O)C1(C)CCO1,2.9089,70.28,-0.2359,0.067,0.3028,986.2325,0.175083,33.892,-1827.564741708,-1839.607894436,-1850.869798459,-1694.778817236
CCc1c(c[nH]n1)C,1.9648,73.89,-0.2274,0.0311,0.2585,1000.5652,0.154876,30.292,-1738.710722326,-1749.433596118,-1759.51013564,-1619.2342637441
CC1(CO)CN1CC#N,3.6367,76.86,-0.2554,0.0202,0.2755,1429.9697,0.157614,35.382,-1799.2565557,-1809.976919456,-1820.645827474,-1671.576044452
CC(C)(C)C1(CC1)C#N,4.0731,85.8,-0.2821,0.0381,0.3202,1180.7289,0.192314,38.673,-2112.5636417831,-2125.7846289041,-2138.232524937,-1964.8197852781
CC1N(C)C1(CO)CO,2.416,78.47,-0.2272,0.0685,0.2957,1237.2507,0.192579,38.658,-1975.811232922,-1988.7291331961,-2001.17640172,-1828.214841032
O=CC1(CC(=O)O1)C#C,3.6852,66.11,-0.2784,-0.0663,0.2121,1094.0031,0.085709,29.712,-1428.5964020351,-1434.9179277011,-1442.0282321801,-1340.0291542661
COC1COCC1C,1.9058,71.22,-0.2397,0.0776,0.3173,1011.1828,0.176774,31.453,-1834.0431446241,-1846.3103180651,-1857.572222088,-1701.373936826
CN(C(=O)C=O)C(=N)N,1.6728,70.28,-0.2413,-0.0836,0.1577,1216.4237,0.123038,33.392,-1549.317210964,-1557.567699296,-1566.45699179,-1441.11206904
C#CCN(CC=O)C=O,1.144,73.06,-0.2578,-0.0471,0.2107,1379.9954,0.120616,33.244,-1616.1023663251,-1624.2135476591,-1633.103467662,-1509.097021609
CC1C=CC2=CN=NN12,4.967,77.09,-0.2319,-0.0386,0.1933,990.7946,0.12722,26.838,-1635.8437994651,-1645.7189085981,-1654.608828601,-1525.6387863581
CC(C[NH3+])OCC([O-])=O,6.1998,72.58,-0.2377,0.0336,0.2713,1404.4832,0.169763,36.162,-1842.8288981331,-1854.34557081,-1865.6074748331,-1708.2319826871
Cc1c[nH]c2c1nco2,3.0097,72.79,-0.2011,0.0135,0.2146,1026.6955,0.114874,27.82,-1588.0376538091,-1596.744968693,-1605.041892691,-1484.8431712501
c1coc(=NCCO)o1,5.0675,69.69,-0.226,0.0072,0.2332,1497.0697,0.124114,29.837,-1574.935893398,-1583.9406475481,-1592.830567551,-1466.599602093
CC1OCCOC1=N,2.6348,66.27,-0.2541,0.0171,0.2712,903.0668,0.14317,28.172,-1606.346483902,-1616.719207672,-1626.202751189,-1492.42975506
CC(O)C1C2CCCN12,1.4576,81.21,-0.222,0.0726,0.2946,1200.3912,0.195243,34.824,-2039.3327139741,-2053.1573647531,-2065.604633277,-1891.047317202
COCC(=O)C(=O)C#C,0.6959,71.22,-0.2555,-0.1057,0.1498,1543.57,0.107558,33.373,-1537.4146202521,-1544.489156718,-1552.786080716,-1437.097266458
CC(CC(O)CO)=NO,2.6261,75.97,-0.2352,0.0204,0.2556,1718.7129,0.16756,38.789,-1797.0401939121,-1807.92245499,-1819.1843590131,-1663.698296466
CC12CC1C(O)C(=O)C2,2.8553,75.01,-0.2511,-0.0296,0.2214,1128.3986,0.158734,32.97,-1876.1791189561,-1887.7610525691,-1898.4299605871,-1747.213469276
CC1C2CC2(O)C1=O,2.4976,65.98,-0.2396,-0.012,0.2276,884.0736,0.129276,29.189,-1579.7576725541,-1589.088103875,-1597.978023878,-1472.7943709411
CC1(C)C(O)CC1C=O,3.2597,79.68,-0.2422,-0.023,0.2192,1268.981,0.179484,37.47,-1988.7623911731,-2001.065332627,-2012.920232655,-1847.848342624
C#CC1C2C3COC1C23,1.8359,76.42,-0.2357,0.0444,0.2802,946.8165,0.137086,28.577,-1745.938998497,-1756.6204566951,-1766.102745194,-1629.7061339361
CC1(O)C2CC=CC12,1.2099,72.59,-0.216,0.0204,0.2364,864.919,0.153913,29.738,-1760.8222569591,-1772.170757224,-1782.247296746,-1640.107095611
CC#CC1COCOC1,2.1329,80.79,-0.243,0.0505,0.2935,1602.321,0.159726,32.514,-1848.1871974841,-1859.3487000671,-1870.0176080851,-1722.0742037181
CCC(O)C(C#C)C#C,1.5348,83.59,-0.2549,0.0327,0.2876,1423.7912,0.154565,39.05,-1866.998662286,-1877.149875379,-1887.818783397,-1740.221763998
ON=C1CC2(O)CC12,1.9294,66.28,-0.231,0.0141,0.2451,989.1718,0.117394,28.907,-1424.331850871,-1432.9023687931,-1441.199292791,-1323.538845255
NCC(N)(CC#C)C#N,3.8062,77.85,-0.2478,0.0212,0.269,1269.5452,0.146261,37.396,-1730.772105967,-1740.3478933071,-1750.42380532,-1609.445750853
CC1(O)CC2C3CC2C13,1.3533,81.96,-0.2564,0.0764,0.3328,1053.5978,0.18361,32.282,-2018.9179636771,-2032.705591425,-2044.559863944,-1876.162803722
OCC12CCC1C(=O)N2,2.2948,72.11,-0.2471,0.0203,0.2673,1149.9323,0.148014,31.772,-1751.2590197991,-1761.9724809561,-1772.04776546,-1629.0510145401
C1C(CO1)(C#CCO)O,3.3982,74.48,-0.249,0.0145,0.2635,1646.8041,0.133122,34.129,-1638.9957771721,-1647.862479342,-1657.34539535,-1525.648198993
C1C2N1CC1=C2NN=C1,1.7805,74.09,-0.2176,0.0172,0.2348,976.6393,0.129173,25.655,-1618.7454342331,-1629.005833892,-1637.895753895,-1508.045316525
C(c1[nH]c(c(n1)N)N)O,1.4802,73.64,-0.1868,0.0305,0.2173,1324.328,0.137931,33.758,-1607.761516697,-1617.064337622,-1626.54725363,-1492.124785686
CC1C(O)CC1C1CC1,1.2452,86.03,-0.25,0.073,0.323,1450.2505,0.205417,36.873,-2148.389385611,-2162.7787944901,-2175.819686528,-1994.048526989
CC1C(CO)OC1C#N,3.841,71.52,-0.2677,-0.006,0.2617,1201.5349,0.146836,33.293,-1742.5184469381,-1752.700407972,-1762.776319985,-1621.134360996
NC1=C(C=O)C2CC1C2,5.9152,83.6,-0.2002,-0.0239,0.1763,1111.7086,0.14915,30.883,-1797.512708189,-1808.551846517,-1818.62775853,-1674.893057026
N=C1CC(C#C)C(=O)N1,0.8308,74.59,-0.2596,-0.0141,0.2454,1178.4669,0.113052,30.207,-1578.4355110911,-1586.689136968,-1594.985433457,-1476.174134415
OC1C2CC(=O)C12C#N,4.5905,68.95,-0.2647,-0.0357,0.229,1030.9582,0.100191,29.26,-1498.1865226261,-1505.6758425411,-1513.379770534,-1402.2360039631
O=C(NCC#C)C1CN1,3.1134,77.4,-0.2543,0.0104,0.2647,1590.5985,0.13539,33.128,-1668.429086817,-1677.68923713,-1687.172153138,-1554.255079285
COC1(CC1)CCC#N,4.1332,80.1,-0.2654,0.04,0.3054,1513.7259,0.169285,35.534,-1922.9423446541,-1934.5230232491,-1945.784927272,-1788.9748207351
CC1(O)CCOCC1=O,1.7359,71.27,-0.2297,-0.0279,0.2018,1076.5722,0.158471,33.817,-1823.8141204151,-1835.1456779371,-1845.8139584461,-1694.936321995
CC12CC1(C=CC2)C#N,4.4602,81.83,-0.2478,-0.0033,0.2445,1060.9075,0.148289,31.546,-1867.1994651661,-1878.1269068921,-1888.202818905,-1744.8126198421
COCCC(=O)C1CC1,1.5466,81.66,-0.2453,-0.011,0.2343,1970.415,0.180317,35.829,-1986.503986282,-1998.7121738771,-2010.567073905,-1846.673645776
CC1(C)C2CC(O)C1O2,1.7094,77.45,-0.2437,0.0666,0.3103,1060.6402,0.18236,34.669,-1973.365830349,-1986.5956025961,-1998.450502624,-1830.8397111791
O=C1C2COC1OC2,2.654,56.17,-0.2377,-0.0312,0.2065,698.5905,0.109304,22.881,-1412.2454000221,-1420.958989996,-1428.663545498,-1317.217947098
CC1CC(CC(C)=O)O1,1.6949,79.4,-0.2374,-0.014,0.2233,1617.8831,0.179493,36.054,-1996.4274136081,-2008.6970970851,-2020.551997113,-1856.6479013311
CC1=C(CC(C1)(C)C)C,0.2226,96.05,-0.2154,0.0387,0.2541,1383.1762,0.227215,40.308,-2367.219344163,-2382.8505933531,-2397.077477401,-2199.867713935
CCc1coc(=NC)o1,3.2908,78.06,-0.2076,0.0238,0.2313,1453.2576,0.146309,32.756,-1764.4900470641,-1774.606119653,-1784.6814041571,-1643.6970746
C1OC1C1CC=CC1,1.7426,72.39,-0.2396,0.0255,0.2651,1010.4677,0.154866,27.476,-1755.4821553691,-1766.89591657,-1776.972456092,-1635.541340127
COCC1OCC1=NO,1.9564,73.78,-0.249,-0.0061,0.2429,1605.8864,0.144755,33.653,-1645.0612791661,-1654.9796864201,-1665.0555984331,-1523.981535089
Cc1cc([nH]n1)CC=O,2.2735,77.53,-0.2394,-0.0347,0.2047,1462.8127,0.135719,31.336,-1714.50519016,-1723.968653389,-1733.451569397,-1600.38012833
CC(O)C1C2C3OC1C23,2.9007,73.3,-0.2429,0.0639,0.3068,1044.3672,0.159375,30.956,-1816.7000508821,-1828.7350459931,-1839.403954011,-1687.3961738511
COC1CC2C(O)C2O1,2.1721,70.81,-0.2218,0.0742,0.2961,1054.8118,0.159729,31.675,-1796.9021419321,-1808.6058122911,-1819.274720309,-1667.734434354
NC1=CNC(OC=N)=N1,2.5699,72.68,-0.1858,0.0075,0.1933,1363.3516,0.114,30.711,-1486.212395888,-1494.213763147,-1502.510687145,-1383.639774748
CC12C3CC1=CC(=O)C23,4.174,81.55,-0.2305,-0.0707,0.1598,986.9751,0.135793,29.212,-1745.4388738241,-1755.9408644481,-1765.423780456,-1629.3415512071
CC1(CC11CCC1)C=O,3.2566,84.7,-0.2423,-0.0139,0.2284,1269.0516,0.181049,34.936,-2035.6523736891,-2048.4635974331,-2060.318497461,-1894.4459059461
Cc1c(nno1)COC,4.2979,72.15,-0.2569,-0.0319,0.225,1335.163,0.134106,31.591,-1622.9340568081,-1632.3046487051,-1641.7875647131,-1508.0779469931
OCC12CCC3CC1C23,1.6785,81.04,-0.2525,0.0805,0.333,1120.4694,0.184916,31.73,-2025.538183627,-2039.288160835,-2051.143060863,-1883.0829729741
c1c(c(coc1=O)N)F,5.1149,65.78,-0.2154,-0.0539,0.1615,1097.9465,0.088947,28.369,-1399.9543812391,-1406.78732674,-1413.898258728,-1310.184198717
OC1C(=O)C2CC2C1=O,2.4123,65.96,-0.2427,-0.0509,0.1917,975.9016,0.112373,29.071,-1573.0006556421,-1581.4783022321,-1589.77522623,-1470.343320787
CCC1CCC=CCO1,1.1131,88.01,-0.2405,0.0225,0.263,1395.0482,0.206474,35.498,-2170.1890482711,-2184.7485120891,-2197.789404127,-2015.870152464
CC(C)C12CC1OCO2,1.0611,77.49,-0.2266,0.0829,0.3096,1198.9815,0.181623,34.449,-1976.3201427211,-1989.3378169261,-2001.192716954,-1834.5056187571
CC(=O)C1CCC2NC12,3.1331,78.99,-0.2289,-0.0039,0.225,1176.7696,0.172098,32.363,-1933.0289243201,-1945.496273132,-1956.758177155,-1797.754926663
CC(CO)C#CCC#N,2.6377,81.21,-0.2687,0.0182,0.287,1948.1876,0.145231,36.187,-1789.8658835151,-1799.180627111,-1809.255911615,-1671.159378476
CC#CC(=NO)CC#N,2.9432,81.25,-0.2433,-0.0426,0.2007,1479.3689,0.109396,33.805,-1532.7974090301,-1539.796016907,-1548.092940905,-1433.2274184551
CC(O)C#CC(C)(C)C,1.7972,91.84,-0.2475,0.0421,0.2896,1851.4122,0.201618,42.513,-2154.3206006791,-2167.358982681,-2180.399874719,-2002.945349591
CC1N2CC2C11CCO1,2.7694,78.02,-0.226,0.0698,0.2958,1088.2403,0.170934,31.922,-1885.930608816,-1898.5090267211,-1909.770930744,-1750.313363736
CC(=O)C(=O)C1(C)CO1,1.4462,69.32,-0.2421,-0.0908,0.1513,1180.9303,0.131336,34.301,-1689.1004882951,-1697.9697005011,-1707.4526165091,-1575.4391556161
CC12CC(O1)C1CCC21,1.5686,81.03,-0.2409,0.0867,0.3277,998.9712,0.184297,31.098,-2025.0349214091,-2039.0120568751,-2050.866956903,-1882.116609114
CC1OC1C1NC1CO,3.5862,75.55,-0.2486,0.0616,0.3102,1393.4598,0.169853,34.864,-1840.146297158,-1851.8863630391,-1863.148267062,-1706.2923523681
Cc1ncc2n1CC=C2,3.6088,83.25,-0.1956,-0.0171,0.1785,1048.0979,0.138845,28.146,-1776.636111268,-1787.1569271621,-1796.63984317,-1660.317277974
CC12C3C1C1=CC3C2=C1,0.9626,81.91,-0.1958,-0.0449,0.1509,852.4265,0.136049,27.194,-1718.3430352041,-1729.4248441441,-1738.907760152,-1601.6740518881
N#CCC1C2OC=NC12,3.0846,68.07,-0.2629,-0.0054,0.2575,1089.5214,0.114267,27.04,-1566.511585073,-1575.22956761,-1583.526491608,-1464.114038944
CC#CC1(CN1C)C#C,1.9546,89.98,-0.2251,0.0204,0.2456,1409.5996,0.14348,36.712,-1793.5468513091,-1803.0216097001,-1813.097521713,-1674.0157994441
CCC(C(C)O)C1CO1,1.3506,81.5,-0.261,0.0722,0.3331,1395.3226,0.203448,39.136,-2099.2152703351,-2112.9332445841,-2125.9741366221,-1945.649385328
CC12NC1C(=O)C1OC21,4.309,68.59,-0.2334,-0.0432,0.1902,987.219,0.124004,29.003,-1602.619080442,-1612.1534521881,-1621.042744682,-1492.788690208
OCC12CCOCC1O2,0.9435,70.76,-0.2542,0.0698,0.3241,1171.908,0.160078,31.621,-1799.2383579391,-1810.9363807171,-1821.605288735,-1670.193014616
CC#Cc1[nH]c(=O)on1,6.7273,73.51,-0.2506,-0.0468,0.2038,1544.5908,0.088501,28.661,-1389.284218203,-1395.588173617,-1402.6991056051,-1301.505121738
CC12CC(O)C1C(=N)O2,2.9801,72.93,-0.2644,0.0131,0.2775,1059.3888,0.146993,32.28,-1744.4580772571,-1755.209816463,-1765.285728476,-1621.8729390891
CC1(O)CC2(CCO2)C1,1.0653,78.86,-0.2362,0.0768,0.313,1257.8062,0.18086,35.26,-1972.8161324651,-1985.7597606081,-1997.614660636,-1831.0913422881
C1CC2CC1CCCC2,0.051,90.12,-0.2839,0.0702,0.3541,1111.4055,0.234752,33.035,-2363.133633064,-2380.4384487571,-2394.665332805,-2193.9961122221
O=CC12CC3C(C1)OC23,3.4626,72.68,-0.2451,-0.0293,0.2158,969.6204,0.136973,27.307,-1714.067816387,-1724.8710113311,-1734.353927339,-1597.7138425891
Cc1cc(n[nH]1)O,2.4854,55.89,-0.2148,0.0292,0.244,736.1172,0.102979,24.122,-1283.339363697,-1290.642313439,-1297.754500445,-1198.751778006
OCC12C3CN(C13)C2=O,3.0161,68.01,-0.2454,-0.0053,0.2401,1015.5282,0.124395,28.882,-1586.595010618,-1595.9536798441,-1604.843599847,-1477.535201436
CC1=C2CN3C(CC1)C23,1.9118,85.31,-0.2164,-0.004,0.2123,999.8805,0.172592,30.759,-1928.850341889,-1941.9188443231,-1953.180748346,-1792.576094886
C(=Nc1c(non1)N)N,6.3394,71.61,-0.2183,-0.0302,0.188,1275.2463,0.101615,30.468,-1336.165581353,-1343.312281354,-1351.015581838,-1239.743175922
CCC12CC1(O)C(=O)N2,3.6675,73.4,-0.2359,0.0068,0.2427,1206.2873,0.14621,33.751,-1745.9603338031,-1756.2797193081,-1766.3556313211,-1624.029687522
OC1CC2CC1C2C=O,4.2145,76.34,-0.2423,-0.0181,0.2242,1164.0333,0.160113,31.088,-1856.8681569901,-1868.7142718921,-1879.38317991,-1727.9583556111
OCCCC12CC1CC2,1.5625,86.71,-0.2434,0.0804,0.3238,1810.1627,0.205607,36.189,-2144.506359919,-2158.8480781141,-2171.888970152,-1990.687588785
CCC1C2CC2OC1C,1.3987,84.25,-0.224,0.0791,0.3031,1242.2569,0.206255,35.583,-2160.2656209451,-2174.9756869231,-2188.016578961,-2005.4127149791
CC1(C)COC(=O)C1N,3.2016,73.95,-0.2428,0.0108,0.2536,1116.9848,0.171118,35.208,-1905.6111735831,-1917.552669853,-1928.814573876,-1770.118802794
O=COC1CCC2NC12,5.1337,73.68,-0.2488,0.0126,0.2614,1341.1207,0.148932,29.754,-1754.9914433311,-1765.950888016,-1776.026800029,-1633.0934275181
C#Cc1c(n[nH]n1)C#C,0.0597,77.75,-0.244,-0.0318,0.2121,1086.1638,0.077708,28.142,-1339.460631112,-1345.384316072,-1351.902252055,-1256.5227665821
CN=C1CCOCO1,1.4367,67.66,-0.2475,0.0164,0.2639,997.2566,0.143251,27.853,-1604.7551210781,-1615.037483552,-1624.52039956,-1491.073080602
CCC#CC([NH3+])C([O-])=O,5.0511,77.65,-0.2477,0.0147,0.2624,1716.1178,0.146483,35.353,-1754.8408411711,-1764.4341987631,-1774.510110776,-1635.498669515
NC1(CCOC1=O)C#N,4.676,64.86,-0.2695,-0.0277,0.2418,987.3829,0.113657,29.974,-1540.68519716,-1548.844069178,-1557.140365667,-1437.950678698
OC12C3CC1C1(CN1)C23,2.8034,75.87,-0.2285,0.0709,0.2994,1017.2778,0.148486,30.108,-1741.0394082251,-1752.4393642281,-1762.515276241,-1617.8437038001
CCC(C)C1CN1C,1.2651,82.38,-0.2193,0.082,0.3014,1272.1917,0.210426,36.294,-2062.8774791631,-2077.1206784451,-2090.162197992,-1910.9192722141
C1CC2(C1)CN2CC#N,4.813,81.39,-0.2503,0.0259,0.2762,1453.5589,0.159198,32.219,-1845.502713982,-1856.927770345,-1867.596678363,-1717.274387377
C1C2C3C2C2OC3CC12,1.5259,75.21,-0.243,0.0845,0.3274,818.7779,0.165196,25.21,-1916.689217469,-1930.1323427761,-1940.801250794,-1785.9075567431
CC12CC(C=C1)C(=N)O2,3.162,77.27,-0.2489,-0.0117,0.2372,972.1681,0.149361,29.821,-1815.1143356391,-1826.5670023981,-1836.642914411,-1691.8138372111
OC1C2OC1(C=C2)C#N,4.8145,66.99,-0.2661,-0.0253,0.2408,950.2053,0.10039,28.298,-1468.4137306121,-1476.270770801,-1483.974698794,-1371.858293273
CC1(C)CCC(O)C1O,2.3147,80.04,-0.2478,0.0477,0.2955,1157.5197,0.205438,38.206,-2123.0750450421,-2137.4418635971,-2150.482755635,-1968.213981459
OC1(CC#C)CC1C#C,1.7832,82.19,-0.2427,0.0286,0.2712,1380.2375,0.131939,35.979,-1733.676217619,-1742.782628227,-1752.265544235,-1619.297642153
CC(CO)C1CCC1=O,1.902,79.5,-0.2384,-0.02,0.2184,1422.9053,0.18049,36.466,-1992.2488311771,-2004.613896022,-2016.468168541,-1851.55315576
O=C1OC2C3CCC12N3,3.5686,69.54,-0.2538,-0.0122,0.2416,946.8049,0.125822,26.985,-1561.2706299051,-1571.3095188871,-1580.19943889,-1450.911877093
CC1OC2CCCC12O,2.2954,77.32,-0.2411,0.0717,0.3128,1061.9866,0.182738,34.033,-1990.8206206931,-2004.044745359,-2015.899645387,-1848.4984419481
CCC1C2C3C2C(=O)C13,3.4002,78.35,-0.2338,0.009,0.2428,1106.4192,0.159326,30.959,-1897.3970807731,-1909.2701785621,-1919.93908658,-1768.7577357731
CCC(C)C(C)CC,0.0249,88.94,-0.2931,0.0849,0.378,1473.941,0.244833,40.332,-2327.153522022,-2343.3783947261,-2358.198902288,-2156.339297132
CC(CO)C12CC1CC2,1.1533,85.56,-0.2454,0.079,0.3244,1393.5223,0.205135,36.958,-2145.142026536,-2159.447976718,-2172.488868756,-1990.964947763
CCOCC(C)OC=O,3.9597,78.61,-0.268,0.0087,0.2767,2019.9986,0.178729,37.408,-1949.8292227771,-1961.5272455551,-1973.3821455831,-1810.8855524881
CC1CCOCC11CO1,1.6318,77.83,-0.2453,0.0774,0.3227,1144.184,0.183602,32.938,-1981.0772884501,-1994.5172762121,-2006.3721762401,-1838.611410144
CC(C)CNC(C)C#N,4.395,87.69,-0.24,0.03,0.2701,1867.375,0.203952,40.07,-2124.376498708,-2137.7851110201,-2150.825375549,-1971.389176999
COC1C2(C)COC12C,1.6338,79.66,-0.2177,0.0766,0.2943,1174.1954,0.179758,36.27,-1958.0100576101,-1970.4228131391,-1982.277713167,-1816.831200263
C1CC(O1)C1C2CCN12,1.3693,77.94,-0.2221,0.0706,0.2926,1102.8591,0.172591,30.189,-1877.1712106851,-1890.002514717,-1901.26441874,-1741.580320983
CCC1OC1(C#N)C#N,4.5547,72.28,-0.3263,-0.0498,0.2765,1286.0157,0.110557,31.719,-1561.2725124321,-1568.901766854,-1577.198690852,-1459.7089257641
CCCCC1CN1CC,1.2532,94.98,-0.2188,0.0882,0.3069,2276.8666,0.239183,40.506,-2341.921946337,-2357.9736265571,-2372.79350661,-2169.3205758151
OC1COCC1C#C,1.3205,66.07,-0.248,0.0426,0.2906,905.4305,0.130203,28.982,-1561.5743442611,-1570.8953629471,-1579.785910459,-1454.927934693
CC1CCC(=O)C(O)C1,3.1876,78.7,-0.2554,-0.0249,0.2305,1291.2876,0.183155,34.437,-2017.0548894561,-2030.159787412,-2042.01468744,-1875.0533678101
C1CC12CCOC(=O)N2,5.255,73.1,-0.2376,0.0597,0.2973,1127.5717,0.149341,30.585,-1773.670503734,-1784.706504517,-1794.78241653,-1651.079090476
Cn1c2c(nn1)COC2,3.9284,71.62,-0.2398,-0.005,0.2348,1066.7288,0.126375,27.379,-1566.158297506,-1575.565912434,-1584.455832437,-1456.590833543
CC1(C)OCC1(C)C#N,2.8986,78.73,-0.263,0.023,0.286,1113.3412,0.168467,36.533,-1932.968055947,-1944.591405154,-1955.853309177,-1798.149629824
c1cnc([nH]1)OC=O,4.1565,58.08,-0.23,-0.0153,0.2147,988.9973,0.084993,23.621,-1272.99613285,-1279.411157357,-1285.929720849,-1192.17924874
OC1C2C3CC1C23O,1.8581,63.92,-0.2322,0.0703,0.3026,808.0019,0.130954,27.377,-1546.525423423,-1556.472696091,-1565.363243603,-1438.6371735441
O=C1NCC(=C1)C1CO1,3.7752,73.89,-0.2444,-0.0357,0.2087,1309.9149,0.125036,29.06,-1639.635208843,-1648.864611215,-1657.754531218,-1530.7297668751
OC1C2CCC12,1.3959,52.57,-0.2452,0.0769,0.3221,485.374,0.120797,21.07,-1313.900307015,-1322.896903548,-1330.602714068,-1223.294910014
ON=C1CNC11CC1O,1.1972,73.7,-0.22,-0.0087,0.2113,1154.8347,0.134484,33.04,-1577.828082379,-1587.442775277,-1596.925691285,-1461.998078596
CC12CC3COC1C23C,1.7046,82.11,-0.2183,0.089,0.3073,1047.5744,0.183003,32.959,-2028.1454835221,-2041.5653909961,-2053.420291024,-1885.80259698
OC1C2CC1OC(=N)C2,2.7584,72.73,-0.2468,0.022,0.2688,1065.2745,0.1494,30.072,-1748.799184519,-1760.071128686,-1770.147040699,-1625.7214517861
CC(CC#N)N1CC1,5.1752,72.63,-0.2412,0.0411,0.2823,1099.7502,0.153205,31.017,-1704.510854317,-1715.128306597,-1725.204846119,-1585.0896165271
Cc1c2c(nno2)on1,2.9658,63.24,-0.2792,-0.0858,0.1934,965.6678,0.077452,24.912,-1234.9050815321,-1241.3395588181,-1247.856867292,-1150.8803714141
C#CC(C#C)OCC#N,4.565,75.31,-0.2869,-0.0229,0.264,1456.7819,0.096692,33.105,-1493.8755357961,-1500.340761023,-1508.044689016,-1399.917985717
CCC1OCC2(C)CC12,1.4643,86.14,-0.2459,0.0917,0.3376,1377.3776,0.205807,35.859,-2169.356971337,-2183.960988294,-2197.001252823,-2014.530420749
O=C(OCC#C)C1CO1,1.6945,67.83,-0.2738,-0.0123,0.2615,1322.2199,0.109702,31.148,-1535.2484591841,-1542.9341894161,-1551.231113414,-1434.56087508
CC1CC=CC(=O)CN1,3.6627,83.13,-0.2137,-0.0506,0.1631,1294.8507,0.17199,33.379,-1939.7144052061,-1951.9884812461,-1963.250385269,-1804.7246691261
CC(CO)C(C)N1CC1,1.1214,85.91,-0.2336,0.073,0.3066,1532.8442,0.215435,39.896,-2155.5869138411,-2170.123159826,-2183.757047869,-1995.135372577
CC(C)C(=N)OCC#C,1.7617,83.53,-0.2676,0.0217,0.2893,1658.3969,0.167579,37.836,-1909.330419426,-1920.4561539961,-1931.718058019,-1775.9747167821
CC(C(N)=O)C(C)(C)C,3.2536,85.15,-0.2399,0.0336,0.2735,1288.2506,0.214679,42.794,-2208.936474003,-2223.0761343,-2236.710022343,-2048.545801112
CC1CC1(O)C1(O)CC1,0.2718,78.45,-0.2422,0.0639,0.306,1220.3187,0.179831,37.844,-1967.2269098021,-1979.6861009971,-1991.5410010251,-1825.8987053131
N#CCC#CCC1CN1,3.6976,81.62,-0.2537,0.0149,0.2686,2013.2404,0.135484,32.538,-1710.492897614,-1719.6658241761,-1729.148112675,-1597.75714071
c1[nH]c(=O)n(n1)CCO,3.4527,67.15,-0.2289,0.0012,0.2302,1185.5179,0.126287,29.697,-1550.882845919,-1560.005571761,-1568.894864255,-1441.529990034
CC12CC(CO1)C=CC2,1.3001,82.36,-0.2332,0.0236,0.2568,1000.474,0.184938,31.615,-2056.5961140731,-2070.4935558961,-2082.348455924,-1913.6727817061
O=C1OCC2CC1CO2,3.7261,67.24,-0.2642,0.0112,0.2754,935.4593,0.139012,27.003,-1713.9184692451,-1724.662678343,-1734.145594351,-1597.3404747341
Cc1cn2cc[nH]c2n1,3.1433,78.24,-0.1917,0.0289,0.2205,1102.55,0.127008,28.771,-1663.255902621,-1672.802824547,-1681.692117041,-1553.280557808
C1CC2(CCC3NC23)O1,1.0299,78.06,-0.2309,0.0751,0.3061,1079.3628,0.173297,30.253,-1908.625726819,-1921.6019854301,-1932.863261944,-1772.7292402341
OC1(CC1CC#C)C=O,1.8152,77.86,-0.2522,-0.0363,0.2159,1476.7774,0.132535,34.354,-1713.0907848741,-1722.320814755,-1731.803730763,-1598.720367025
CC#CC1CC2CC12C,0.2172,92.34,-0.2363,0.0564,0.2927,1479.0949,0.181192,35.806,-2063.176800956,-2075.6849378531,-2087.539837881,-1923.286847095
CN1CCN2CC2C1=O,3.2531,76.59,-0.23,0.019,0.249,1093.9534,0.161278,30.992,-1818.880644657,-1830.595610178,-1841.263890687,-1689.711682061
OC1CC2(CCO2)C1O,3.5698,70.74,-0.2446,0.0457,0.2903,1151.8769,0.159194,32.291,-1789.8884738391,-1801.537550915,-1812.205831424,-1661.013185455
COC1(C)OCC=C1,0.7881,69.38,-0.2495,0.0132,0.2627,904.6323,0.152315,30.573,-1712.5561472061,-1723.385070019,-1733.461609541,-1592.523088141
OC1CC2NC(=N)C12O,2.3263,69.87,-0.2367,0.0188,0.2555,974.5623,0.135284,32.648,-1619.6132791801,-1629.2147943891,-1638.697710397,-1503.9740381331
CC1CN(CC1C)C=O,4.3107,83.49,-0.2347,0.0314,0.266,1333.1359,0.194997,35.202,-2081.614897903,-2095.2274506401,-2107.674719164,-1933.679023644
O=C1CCC1NCC#N,5.5215,74.31,-0.2429,-0.0381,0.2048,1490.6799,0.135299,31.656,-1690.536856396,-1700.039225183,-1709.522141191,-1575.855194083
CC(C)(C1(CC1)C#N)O,4.7813,79.07,-0.2781,0.0397,0.3177,1136.9901,0.168276,37.739,-1930.3670311421,-1941.849818333,-1953.111722356,-1795.9219728741
C1C2C3CN4C2C1C34,1.553,69.76,-0.2223,0.0791,0.3014,664.5563,0.146562,22.157,-1659.625763056,-1671.6061648841,-1681.089708401,-1544.118926408
COC12C(O)C1C1OC21,2.1188,67.45,-0.2318,0.0472,0.279,1041.8991,0.133883,31.231,-1617.7822079181,-1627.781563833,-1637.264479841,-1501.8932182891
CC12OC3C1OC=NC23,1.2279,67.35,-0.2373,0.0016,0.2389,886.2743,0.125377,27.143,-1594.3096062641,-1604.246211279,-1613.136131282,-1483.9954065911
N=C1OCCCCCO1,3.4179,75.77,-0.2489,0.0414,0.2903,1090.0749,0.173607,31.617,-1885.195795777,-1897.889675338,-1909.151579361,-1749.14996205
CCOCC(=O)OC=N,1.322,73.7,-0.2703,-0.0231,0.2472,1995.2198,0.14436,34.306,-1711.8658873061,-1721.386453854,-1731.462365867,-1591.7016788601
N=C1NC=CCOC1=O,4.3616,71.23,-0.2298,-0.0452,0.1847,1017.5378,0.114822,28.419,-1534.555689248,-1543.142522404,-1551.439446402,-1431.543811808
CC1=CC2CC2C2CC12,0.3716,88.51,-0.2144,0.0295,0.2439,1111.1313,0.184853,32.078,-2088.213782547,-2101.9907426421,-2113.84564267,-1945.8301079201
C1CCC(=O)C=CC1,3.7202,75.39,-0.2368,-0.0466,0.1902,978.39,0.155901,27.989,-1785.6427479451,-1797.0257612051,-1807.102300727,-1665.6059238261
CC1OC23CC(CC2)C13,1.7225,82.8,-0.2336,0.057,0.2906,1036.3103,0.184209,31.428,-1971.666535977,-1985.616061047,-1997.470961075,-1828.778344114
COC(=O)C1CC2NC12,2.1063,72.22,-0.2334,0.0215,0.2549,1225.0623,0.147475,31.196,-1737.5868537071,-1748.1409275781,-1758.216839591,-1616.134369284
OCC1C(=O)C2CC12O,3.0419,69.19,-0.2488,-0.0234,0.2253,1140.9817,0.134774,32.293,-1670.8318187781,-1680.585818674,-1690.068107173,-1555.261603721
Cc1c[nH]c(c1C)OC,1.81,83.54,-0.1865,0.0573,0.2438,1302.1837,0.169569,36.245,-1948.0828652301,-1959.48470376,-1970.746607783,-1813.9346187191
CC1COCC11CO1,1.6502,66.76,-0.2534,0.0807,0.3341,880.5212,0.153862,28.701,-1700.742662772,-1711.938050841,-1722.014590363,-1580.534528696
NC(=O)C1CCC11CN1,4.23,75.9,-0.2323,0.0264,0.2587,1151.6905,0.159991,33.417,-1812.5660215901,-1823.861811099,-1834.530719117,-1684.020175431
CC1(CCC1=O)C#C,2.5077,71.38,-0.2374,-0.0274,0.2099,894.1166,0.127688,30.821,-1623.665732302,-1632.5983229171,-1641.488870429,-1517.6236139011
CC(=O)CC1CCCO1,3.4434,79.6,-0.2351,-0.0044,0.2307,1441.1056,0.18184,34.25,-2008.1932073581,-2020.8255910371,-2032.680491065,-1867.9982841231
CC12CC3(C1)CC=CC23,0.0862,88.63,-0.2364,0.0187,0.2551,1075.0719,0.184199,31.424,-2055.459067765,-2069.4613035911,-2081.316203619,-1912.6712773421
OC1CC2(CN2)C11CN1,1.8516,76.11,-0.2302,0.0624,0.2926,1110.475,0.159806,32.647,-1767.536603259,-1779.1568149211,-1789.825722939,-1638.3023797271
CC(C)C12CC(O1)C2=O,2.6699,75.95,-0.251,-0.0082,0.2429,1131.9232,0.156879,33.595,-1833.2286379421,-1844.4660691141,-1855.134349623,-1704.9614057791
CC(=O)C(=O)CCC#C,0.7242,75.61,-0.2442,-0.0876,0.1566,1700.2989,0.130869,35.548,-1738.1315315191,-1746.6926368061,-1756.175552814,-1625.383851944
[NH3+]CC(O)CC([O-])=O,7.0042,61.31,-0.251,0.028,0.279,1236.1378,0.142414,31.187,-1570.716522882,-1580.427852166,-1589.910768174,-1457.5095067191
CC1=C(C)C2CC1C2,0.1656,81.55,-0.2019,0.0322,0.2341,925.8671,0.177895,30.182,-1930.138617866,-1943.0860110631,-1954.347915086,-1796.67121862
CC1CC(O)CC1O,2.5068,70.09,-0.2477,0.0616,0.3094,929.7594,0.178193,31.88,-1847.8288898451,-1860.5183768431,-1871.780908375,-1714.257951614
C#CCc1cc(c[nH]1)N,1.3218,82.09,-0.1734,0.0455,0.2189,1426.1192,0.136137,33.861,-1737.778243952,-1747.214724294,-1756.697640302,-1623.020025541
CC1CC(O)C2(C)CN12,2.0159,81.74,-0.2259,0.0682,0.2941,1189.7062,0.193966,36.226,-2046.271080987,-2059.996585344,-2072.444481377,-1897.567763221
C(C#N)NC=O,3.6197,44.97,-0.2788,-0.0017,0.2772,652.22,0.073313,20.073,-1009.255982677,-1014.254719371,-1019.587918362,-946.018135693
CC12CN1C1CC2C1=O,3.2623,75.35,-0.2333,-0.0083,0.225,954.3131,0.148403,29.782,-1776.560810188,-1787.9450784661,-1798.02036297,-1653.4234641001
OCC12CCCCC1N2,2.542,80.99,-0.2387,0.0708,0.3096,1247.1212,0.197229,33.668,-2047.5091562441,-2061.722862603,-2074.170758636,-1898.6376660661
C1OC23CN4C2CCC134,0.6883,75.2,-0.2202,0.0419,0.2621,871.5291,0.14937,27.588,-1703.538842876,-1715.47155402,-1725.546838524,-1579.710609379
C1CCC(CC1)CO,1.2696,78.0,-0.2613,0.0796,0.3409,1172.3645,0.202521,32.28,-2028.927987245,-2043.249625152,-2055.698148694,-1882.471779208
CC1C2NCC(=O)OC12,4.5691,72.18,-0.2313,0.0129,0.2442,1074.8371,0.148765,30.691,-1756.6279868031,-1767.56107611,-1777.636988123,-1634.0654389591
NC12CC1(O)COC2=O,2.5727,64.51,-0.2437,0.0029,0.2466,984.0562,0.124821,30.873,-1586.4017378461,-1595.576546935,-1604.4664669381,-1476.613390715
N=COC(=O)N1CCC1,2.7995,74.31,-0.251,0.006,0.257,1434.4271,0.136096,30.658,-1654.586865786,-1663.983185552,-1673.46610156,-1540.982008917
CC1CCCC(O1)C=O,2.6191,78.91,-0.2359,-0.0244,0.2115,1186.1656,0.182476,33.847,-2003.6902027741,-2016.7756479511,-2028.630547979,-1861.8210855271
OC1(CC2CC12)C1CO1,1.4367,74.65,-0.254,0.0671,0.3211,1104.1271,0.158582,32.148,-1824.176820617,-1835.9143764621,-1846.58328448,-1695.148420037
CN1C2C1(C)CC2(C)C,1.3301,90.92,-0.2055,0.0914,0.2969,1280.0232,0.214998,39.494,-2207.635647846,-2222.6011099871,-2236.234370521,-2046.160011894
C1NC1C12CCC1CO2,1.4441,78.65,-0.2372,0.0728,0.31,1127.252,0.172223,31.008,-1886.6873846701,-1899.4245623521,-1910.686466375,-1751.139793089
CN=COC1C(O)C1O,2.085,72.48,-0.2425,0.0226,0.2651,1413.6805,0.145119,34.415,-1672.279482041,-1682.286995573,-1692.3629075861,-1550.798759713
CC1(C=CC2CN12)C#C,1.6517,82.94,-0.2282,0.0014,0.2296,1038.2214,0.146682,32.62,-1814.525104688,-1825.3847754421,-1835.460059946,-1692.0974712791
CC1(OCOC1=O)C#C,2.7045,66.57,-0.2712,-0.0112,0.2601,990.1976,0.110633,30.892,-1560.5188741231,-1568.54032167,-1576.8372456681,-1458.240554704
CCN1C2C3NC2C13C,1.0893,83.4,-0.2113,0.0756,0.287,1193.1402,0.182013,33.494,-1920.146792059,-1933.4204899361,-1945.275389964,-1777.871676489
CC12CC3OC4C1C2C34,1.8653,76.98,-0.2336,0.0748,0.3084,921.1095,0.161423,28.283,-1889.3674756091,-1902.113438417,-1912.782346435,-1759.2308941351
OC1CCCC2COC12,2.7191,77.17,-0.2436,0.0676,0.3112,1108.9268,0.185466,31.668,-1984.6660124211,-1998.31496068,-2010.169860708,-1842.2465697811
CC(O)C1CC2(O)CC12,1.3554,78.63,-0.2442,0.072,0.3162,1374.0883,0.18073,36.679,-1964.9264618081,-1977.5826908291,-1989.437590857,-1823.4401250511
CC(O)C1=C(C)ON=N1,3.1263,71.16,-0.2642,-0.0385,0.2257,1198.916,0.133898,32.777,-1632.0197596191,-1641.347053395,-1650.829969403,-1517.082073634
NC(=O)C12CNC1CO2,2.0302,68.31,-0.2306,0.0118,0.2424,1037.3484,0.137025,30.758,-1628.193209737,-1638.2107634131,-1647.693679421,-1512.075179323
CC12CN3C1C2C3C#C,2.1535,82.55,-0.2276,0.0368,0.2644,1168.2174,0.14684,31.538,-1781.620415255,-1792.619393007,-1802.69530502,-1659.149483725
NC(=N)C(=O)C(O)C#C,3.9601,69.54,-0.258,-0.0709,0.1871,1186.0262,0.11004,34.703,-1499.064407717,-1506.390575292,-1514.68749929,-1397.436815131
CCC(O)CC(=O)C#C,3.6489,79.34,-0.2599,-0.0589,0.2009,1560.3628,0.15532,37.419,-1849.1880743391,-1859.424628656,-1870.093536674,-1722.6464919261
COC1C(C)CC1(C)O,0.8118,82.2,-0.2424,0.0756,0.318,1268.72,0.202789,39.625,-2103.3499271361,-2117.0986493261,-2130.138913855,-1949.1038223731
CCC1(O)C=CC2OC12,2.0254,75.48,-0.2479,-0.0128,0.2351,1107.0609,0.158349,33.228,-1852.8018986701,-1864.317943838,-1874.986851856,-1723.937277939
CCC1OCC(=C1)C#N,3.4841,82.7,-0.2555,-0.0509,0.2046,1478.5435,0.14744,32.01,-1818.1351639651,-1828.512907807,-1838.58881982,-1696.8809723861
O=C1CC2CCN2C=C1,5.2003,82.25,-0.2077,-0.0302,0.1776,1129.3595,0.15012,28.895,-1814.0036447091,-1825.3282996321,-1835.404211645,-1691.2886121781
CC1C=C2CCC3C1C23,0.5362,87.74,-0.2203,0.0,0.2202,1025.8359,0.185227,30.746,-2070.383741821,-2084.4342958401,-2096.288568359,-1927.6907052571
OC1C=CC(O)C11CO1,2.9887,69.12,-0.2449,-0.01,0.2349,1045.746,0.135413,31.671,-1669.1174641901,-1679.0722669661,-1688.555182974,-1553.328876001
NC(C#N)C12CCC1N2,2.5271,75.71,-0.2641,0.0239,0.2879,1155.4042,0.149049,32.119,-1729.560386088,-1740.140815337,-1750.21672735,-1607.42077931
CC1C=CCC11CCO1,1.6433,82.85,-0.2367,0.0263,0.263,1116.1054,0.182983,32.837,-2037.096899407,-2050.4189154771,-2062.273815505,-1895.4549404181
CC12CN=COCC1O2,3.0583,72.64,-0.2427,0.0236,0.2663,1047.9725,0.147903,30.749,-1740.301457641,-1751.160500886,-1761.236412899,-1617.710671892
C#CC12C=CC3C1OC23,1.8768,75.63,-0.2379,-0.016,0.2219,939.1827,0.111501,28.161,-1588.248496833,-1597.2827439061,-1605.579667904,-1485.1512781691
N#CC1N2CC2C11CN1,2.4802,73.05,-0.2576,-0.0024,0.2553,1016.2462,0.125317,28.791,-1583.096020434,-1592.591486622,-1601.481406625,-1473.379836838
CC#CC1COC(=N)C1,3.4241,83.33,-0.254,0.0259,0.2799,1666.5629,0.1477,32.467,-1802.4970121761,-1812.7040735701,-1822.779985583,-1682.341588856
CC1(COC1)CCO,2.5257,70.67,-0.2438,0.0703,0.3141,1191.0163,0.175772,32.824,-1819.653735745,-1831.638530136,-1842.900434159,-1687.797152102
CC1CCCC(C)C1O,1.584,88.22,-0.2564,0.061,0.3174,1298.2479,0.229704,38.786,-2309.931537517,-2325.9549798321,-2340.18186388,-2141.7628905711
CCC(C)CC(C)C=O,2.5834,89.9,-0.2459,-0.019,0.2268,1739.1307,0.225628,41.561,-2305.3576244161,-2320.2364903151,-2334.463374363,-2139.7473316631
CCC1CC(O1)C#N,4.4542,69.41,-0.2769,0.0033,0.2802,1194.6071,0.141745,29.314,-1650.9975143061,-1660.9109014881,-1670.393817496,-1538.26301242
CC1(C)CC2CC1(O)C2,1.2842,84.24,-0.2534,0.0725,0.326,1054.1308,0.206378,36.313,-2163.878190258,-2178.8166695121,-2191.85756155,-2008.1229263501
CCCC1CC1CO,1.3482,79.48,-0.2567,0.0792,0.336,1566.3038,0.199222,35.294,-2005.0487597591,-2018.4291341661,-2030.877657708,-1860.295611148
O=CNC12CC1C(=O)C2,2.8679,72.17,-0.2459,-0.0185,0.2274,1250.5302,0.12371,30.046,-1631.957008719,-1641.0753419981,-1649.965262001,-1523.279980027
CCC1(C)CC1C1CC1,0.1099,94.25,-0.2395,0.0877,0.3272,1554.046,0.227793,39.397,-2330.276006806,-2345.9762819861,-2360.203166034,-2163.526785218
CCC1OC1C1(C)CC1,1.5697,85.75,-0.2524,0.0868,0.3392,1402.1402,0.203946,37.594,-2147.2096686911,-2161.355604078,-2174.396496116,-1993.427920588
COC=NC1COC1=O,1.928,69.21,-0.2503,0.0006,0.2509,1455.4175,0.12293,30.585,-1580.012441208,-1588.521463248,-1597.410755742,-1472.311189011
COCCC1C(C)N1C,1.4772,87.32,-0.2128,0.0789,0.2917,1828.5528,0.214896,39.547,-2149.147416483,-2163.4075585081,-2177.041446551,-1989.6107833411
CC1OCCCC1C#C,1.3732,83.96,-0.243,0.0527,0.2958,1155.8956,0.182725,34.9,-2028.5263814851,-2041.589236338,-2053.444136366,-1886.689267197
COC(CC#C)C(C)C,0.5393,88.46,-0.2412,0.0496,0.2908,1498.4756,0.201717,41.168,-2140.902575732,-2154.15682083,-2167.197085359,-1988.114801885
CCN(C)CC(=O)C=O,1.881,79.7,-0.2225,-0.0876,0.1349,1405.9313,0.167481,36.636,-1874.757811071,-1885.8609553171,-1897.12285934,-1741.4146586071
CN(C)c1ccccc1,1.8967,92.75,-0.1842,0.0128,0.197,1287.6573,0.172944,32.806,-2013.384589315,-2025.691295823,-2036.953199846,-1878.516589981
C1C2COC3OCC2C13,2.5243,72.71,-0.2516,0.0791,0.3306,864.9111,0.16396,26.549,-1861.741391884,-1874.732710711,-1885.401618729,-1731.228932519
NC(=O)NC(CO)C#C,2.7966,71.85,-0.2453,0.0461,0.2914,1362.9161,0.134103,36.439,-1635.23825328,-1643.939293074,-1653.422209082,-1521.111308923
CC1(C)C(O)C1C#C,1.0967,75.16,-0.242,0.0386,0.2806,971.115,0.150202,34.587,-1736.7459916471,-1746.8689668351,-1756.945506357,-1617.479121071
C#CC1=CC(OC1)C#N,4.3087,78.22,-0.2599,-0.0509,0.209,1270.6269,0.100101,29.421,-1536.4262935771,-1543.7555986971,-1551.458899181,-1441.194272719
CC1OCC=C1CO,2.3626,70.62,-0.2247,0.0262,0.2509,1044.0782,0.152805,30.661,-1711.564055477,-1722.195940464,-1732.272479986,-1592.088851913
CC1CCOC2CC12O,2.0415,77.9,-0.2375,0.0697,0.3072,1108.7525,0.182567,34.602,-1980.980024555,-1994.168381208,-2006.0226537271,-1838.65784581
CC(N=C(N)CO)C#N,7.0887,75.92,-0.2617,0.0011,0.2628,1448.4652,0.145476,36.818,-1712.225449963,-1721.646870089,-1731.722154593,-1591.502130998
CC1OC2CCCC12,1.6034,73.69,-0.2394,0.0833,0.3227,879.3338,0.179259,28.784,-1894.204314981,-1907.438479791,-1918.700383814,-1760.257498859
COC1C2C1C1CC2O1,1.4043,75.27,-0.2382,0.0863,0.3245,1203.8585,0.159972,29.797,-1819.4315975591,-1831.5820543261,-1842.250962344,-1690.086932443
CC1OC(=N)C(=C1)C#C,3.3709,83.7,-0.2422,-0.0487,0.1935,1218.9769,0.123487,31.544,-1675.770942117,-1684.739928254,-1693.629848257,-1566.943311265
CC12CN=C3OC1(C)C23,4.1062,77.54,-0.2115,-0.0464,0.1651,983.8056,0.144815,32.3,-1722.287556778,-1733.0851041411,-1743.161016154,-1599.584446918
O=CNC(=O)C1CCO1,5.3666,67.44,-0.2466,-0.0348,0.2118,1315.4691,0.123971,29.678,-1591.014556505,-1599.821017811,-1608.710937814,-1482.811924617
CN=c1cnocn1,1.1657,66.94,-0.2554,-0.0602,0.1952,908.5936,0.095797,24.49,-1285.396965708,-1292.601396537,-1299.712956034,-1197.634811986
CC#CC(=N)NC=O,5.4332,71.8,-0.2572,-0.0416,0.2156,1367.0605,0.106083,29.172,-1418.373025407,-1425.291312132,-1432.995240125,-1326.677017764
CC1C2N1C=NCC2=O,2.6585,74.97,-0.231,-0.0332,0.1978,1112.5353,0.136239,29.94,-1690.0072388,-1700.066835579,-1709.549751587,-1574.315914506
COC1CC(C)C1C#N,4.2116,79.94,-0.2633,0.0298,0.2931,1264.1637,0.169867,34.859,-1926.8718060121,-1938.5855165151,-1949.847420538,-1792.434277852
CCN(C(C)C)C(=O)N,3.5338,83.09,-0.2271,0.0627,0.2898,1341.5695,0.204598,40.572,-2094.8258448801,-2108.3549389201,-2121.395830958,-1940.837646316
C1OC2C3NC22C1NC32,1.8271,78.47,-0.1649,0.0302,0.1952,1038.3082,0.139047,29.169,-1660.211228953,-1670.7038069421,-1680.186095441,-1543.541618128
C1COCC12CC(=O)C2,2.59,75.26,-0.2451,-0.0238,0.2213,1227.8687,0.159117,30.955,-1868.8604814891,-1880.5603867941,-1891.229294812,-1740.7432239771
O=C1C=CC2COC1O2,4.2009,66.62,-0.2358,-0.0639,0.1719,886.5558,0.114842,25.704,-1573.2133811931,-1582.4434110741,-1590.740335072,-1469.593447532
CC1CC(O)(C1)C(C)=O,2.5945,79.3,-0.2397,-0.011,0.2287,1308.2187,0.179381,37.523,-1997.6830591171,-2010.0161210031,-2021.8710210311,-1856.962910849
c1cnnc(n1)N2CC2,2.4114,76.9,-0.2301,-0.0651,0.165,1099.4457,0.11471,26.155,-1504.637942655,-1513.5372752931,-1521.834199291,-1401.248304797
CC(O)C1=NCC(=O)O1,1.6155,66.31,-0.2735,-0.0284,0.2451,1223.0181,0.123315,31.041,-1607.1302426431,-1615.974981998,-1624.864902001,-1498.2668437781
CC12CCC1CCCO2,1.2159,84.82,-0.2372,0.0803,0.3175,1099.0892,0.207572,34.111,-2169.8439183211,-2185.0390487561,-2198.079940794,-2014.0980670481
OC1C2OC2C2(O)CC12,1.8997,66.05,-0.2529,0.0631,0.316,985.7529,0.135709,30.839,-1659.8353510621,-1670.1095559191,-1679.592471927,-1543.38348586
CNC1=NCC(=O)OC1,5.2422,71.96,-0.2326,0.0104,0.243,1295.4391,0.136748,31.239,-1664.313255286,-1673.975638868,-1683.457927367,-1548.74241272
CC(O)C1CN1CC#C,1.4153,80.97,-0.2302,0.0407,0.2709,1272.873,0.167998,37.386,-1879.323566555,-1890.764310643,-1902.026214666,-1745.036013046
CC1(CC1)C#CC#C,1.4655,89.52,-0.228,-0.0095,0.2185,1335.2425,0.128242,31.771,-1652.029766611,-1660.8820360741,-1669.771956077,-1546.199118743
COC(C#N)C#CC=O,4.3218,74.61,-0.2846,-0.0824,0.2022,1715.0323,0.097332,31.948,-1472.911715124,-1479.1585672191,-1486.862495212,-1379.530218307
Cn1c(ccn1)OC=O,1.1227,70.07,-0.2479,-0.021,0.2269,1226.8176,0.112699,28.827,-1535.271049508,-1543.332657631,-1551.629581629,-1433.469636929
C#CC1(CCC1)C2CC2,0.6218,88.31,-0.2509,0.0504,0.3013,1194.605,0.18179,35.211,-2053.8432320901,-2066.8307858631,-2078.685685891,-1912.5740134471
OC1=C(F)C(=N)OC=N1,4.0869,63.44,-0.2241,-0.0529,0.1712,995.341,0.077577,26.697,-1274.009559885,-1280.19993617,-1286.717872153,-1190.4178309771
Cc1c(n[nH]c1O)C#N,6.363,70.92,-0.2396,-0.0235,0.2161,1151.4426,0.101531,30.089,-1477.444212631,-1484.486118629,-1492.190046622,-1382.533476381
CC(=O)C12C3CC1CC23,2.8813,80.98,-0.2358,-0.0094,0.2263,1098.6322,0.159346,30.867,-1898.431215605,-1910.248465093,-1920.917373111,-1769.974475724
OC12C3C1C1CC3C2=C1,3.5079,74.91,-0.1909,-0.0056,0.1853,828.51,0.136286,28.22,-1705.7382619211,-1716.6807638631,-1726.163052362,-1588.864710671
OC1CC2CC1C2C#N,5.3572,76.06,-0.2785,0.0356,0.3141,1111.7974,0.149928,30.043,-1803.2952036241,-1814.523222161,-1824.599134174,-1680.4634544191
OC1C(CNC1=O)C#N,4.2446,66.26,-0.2741,-0.0009,0.2732,1156.3031,0.113895,29.828,-1547.141637261,-1555.3519650171,-1563.6488890151,-1444.502500167
CCC(=O)C1NC1C#N,4.0863,73.87,-0.2574,-0.0371,0.2202,1266.3295,0.134419,32.869,-1691.30618243,-1700.527427185,-1710.010343193,-1577.067541471
CC12COC11CCC1C2,1.6045,81.57,-0.2261,0.0737,0.2998,1016.9319,0.183014,32.236,-2012.0975683561,-2025.725181309,-2037.580081337,-1869.647377775
OC1C2C3CC1N23,1.6581,55.92,-0.247,0.0618,0.3088,569.4784,0.115292,21.639,-1334.188928003,-1343.179876955,-1350.885059966,-1241.10612547
CC(=O)C1C2C3CC1C23,2.6895,78.16,-0.2304,-0.0095,0.2209,1080.6335,0.159017,30.719,-1892.1680482761,-1904.001612998,-1914.669893507,-1763.956036905
O=CC1C2C(CN12)C#N,3.8867,71.34,-0.2692,-0.0612,0.2079,1126.5678,0.11248,28.406,-1541.9000545841,-1550.320597855,-1558.617521853,-1439.3393561151
CC1OC(=N)C1(N)CO,2.0041,72.7,-0.2474,0.0158,0.2632,1141.9108,0.159152,35.139,-1761.503104224,-1772.482629197,-1783.151537215,-1632.65919129
CC1=CC2C3CC2C13C,0.3951,87.77,-0.2071,0.017,0.2241,1061.0232,0.182849,32.719,-2063.391409034,-2077.0391022751,-2088.894002303,-1921.0033418441
C#Cc1cc([nH]c1)N,2.79,74.66,-0.1902,0.0202,0.2104,1041.2361,0.108056,28.779,-1466.74581169,-1474.4076965801,-1482.112252082,-1372.840972367
Cc1cc(n[nH]1)C(=O)N,4.5968,73.76,-0.2404,-0.0109,0.2295,1316.1408,0.1255,31.658,-1622.58767184,-1631.188937703,-1640.078857706,-1514.1020333931
CC#CC(O)C1CCO1,1.4082,80.72,-0.2432,0.044,0.2871,1560.5864,0.157489,34.578,-1831.565739092,-1842.161856066,-1852.830764084,-1706.628697192
C1CC1C2(CC2)CO,1.4159,75.11,-0.2404,0.0735,0.3139,1044.5309,0.17668,32.497,-1864.9278825861,-1877.2709846161,-1888.533516148,-1732.814020253
OC(C#C)C1=NNC=C1,3.6437,72.68,-0.251,0.0063,0.2573,1189.5664,0.112851,30.743,-1547.622936664,-1555.7002325121,-1563.99715651,-1445.6226037321
OC1CCCC(C=O)=C1,2.9742,80.64,-0.2496,-0.055,0.1946,1344.8745,0.159583,32.603,-1882.2640737291,-1893.714857961,-1904.383765979,-1753.744582948
Cn1cnc2c1c[nH]c2,3.6856,78.69,-0.1792,0.0173,0.1966,1030.3792,0.127978,28.187,-1653.970024439,-1663.597895026,-1672.487815029,-1544.006602297
CC#CCN1C2CC1C2,1.0336,89.28,-0.2148,0.0554,0.2702,1606.1007,0.170174,33.117,-1909.537497396,-1921.6170456461,-1932.878949669,-1776.3035314981
C(=O)C#CC=O,2.3737,48.1,-0.2894,-0.0927,0.1966,801.4852,0.0471,19.025,-893.245883811,-896.373388667,-900.521223157,-843.825785007
NC12CC(OC1)C2C#N,5.7518,72.34,-0.2536,0.0224,0.276,994.0029,0.137792,30.145,-1679.50273814,-1689.797023285,-1699.279939293,-1563.02451756
CCC12CCC1C2O,1.2772,75.0,-0.2386,0.0777,0.3163,998.9052,0.176841,32.049,-1871.6403463591,-1884.125892932,-1895.387796955,-1738.6291461561
N=C1NC(=O)CC2CN12,1.8205,72.04,-0.2427,-0.0144,0.2283,1039.6881,0.12704,28.289,-1593.873487509,-1603.520183366,-1612.40947586,-1483.800251292
CCCC(=N)NC=O,4.4721,71.14,-0.2504,-0.0187,0.2317,1446.0517,0.153432,31.732,-1691.072749082,-1701.350091484,-1711.426003497,-1572.019859075
CCC1=NON=NC1=N,1.8838,72.92,-0.2677,-0.0923,0.1755,1149.9886,0.110668,29.945,-1411.883327329,-1420.013961442,-1428.310257931,-1309.327021423
CCN1CC(C=O)C1=O,3.2038,75.71,-0.2489,-0.0332,0.2157,1296.3911,0.146273,32.525,-1771.8846131201,-1781.973075313,-1792.048359817,-1651.048970044
CC1CN(C)C(=O)C1,3.6886,72.89,-0.233,0.0379,0.2709,1050.4607,0.166298,30.659,-1813.234318675,-1824.8557853551,-1835.525320882,-1686.667635902
OC1CCC23CC(O2)C13,2.8882,74.64,-0.2405,0.0659,0.3064,960.9604,0.160938,29.516,-1815.812753156,-1828.22237114,-1838.891279158,-1686.192611589
CC1C2C3C4CC4N2C13,1.4246,82.14,-0.2233,0.0953,0.3185,1062.2024,0.173127,29.377,-1923.4801198671,-1936.9144600481,-1948.175736562,-1786.8431726621
C1C(CO1)CCOC=O,3.0362,73.35,-0.256,0.0043,0.2603,1922.0366,0.158082,32.109,-1807.0464524261,-1817.9669915531,-1828.635899571,-1680.4189012801
c1ccc(cc1)CC=O,2.6404,83.42,-0.2415,-0.0297,0.2118,1333.9023,0.137151,29.123,-1837.544017335,-1847.66887505,-1857.151791058,-1723.304748867
CCC1C(C)CCC1=O,2.7344,85.38,-0.2307,-0.0135,0.2172,1307.1495,0.205604,36.695,-2193.3435028621,-2207.6933786741,-2220.733643203,-2039.0471973791
O=C1CC(C#C)C11CO1,2.8156,72.71,-0.2475,-0.0464,0.2011,1115.7705,0.109697,30.78,-1575.8909620961,-1584.0015159211,-1592.298439919,-1473.9916581131
CC1CN1C1=NOC=C1,3.1107,75.34,-0.2264,-0.0011,0.2253,1159.7964,0.136502,29.491,-1667.723766701,-1677.901335172,-1687.38425118,-1551.826619455
C1CC11CC2CC1C=C2,0.149,85.87,-0.2313,0.0226,0.2539,1009.0417,0.185928,30.23,-2087.635846758,-2101.9022638731,-2113.757163901,-1944.704356774
CC(C)(C=O)OCCO,2.3358,75.7,-0.2582,-0.0322,0.226,1519.2345,0.177904,38.978,-1935.6732472461,-1947.3693874971,-1959.223660016,-1796.151013659
COC(C)(C#C)C(N)=O,2.8137,74.0,-0.2381,0.0209,0.259,1118.6962,0.143566,38.139,-1741.9574538921,-1751.356283694,-1761.432195707,-1620.8595120541
COC1CCC1C#N,5.0,69.14,-0.2644,0.0322,0.2967,1003.6954,0.141934,29.222,-1646.554123077,-1656.49198311,-1665.975526627,-1533.605013113
CN=C1COCC(=O)N1,1.1877,73.7,-0.2575,-0.0219,0.2356,1226.4273,0.136706,30.789,-1662.5079118931,-1672.298307311,-1681.78059581,-1546.831020306
N=C1N=CNC=C1C=O,6.0867,74.55,-0.228,-0.0698,0.1582,1088.91,0.103477,27.297,-1483.241768282,-1491.03668508,-1498.739985564,-1386.766652095
CC(=O)C(NC=O)C#C,2.5906,72.87,-0.2577,-0.0381,0.2196,1284.5104,0.120501,34.367,-1628.948103064,-1636.8948770401,-1645.784797043,-1522.0255895361
CC(O)C1=CON=C1N,2.6952,70.06,-0.2364,0.0036,0.24,1190.441,0.135986,32.892,-1633.5559016511,-1643.1398466081,-1652.6227626161,-1517.8476346141
COC(C)CCC(C)O,1.8873,86.71,-0.2488,0.0759,0.3247,1992.742,0.225257,42.513,-2237.905426988,-2252.6380832901,-2266.864339829,-2072.1520621831
CCC12CC(C1)CC2=O,2.8169,82.01,-0.2302,-0.0042,0.226,1112.1889,0.183611,32.785,-2052.0905994531,-2065.5500399941,-2077.404940022,-1910.0031090741
CN1C2C3C1CC23C=O,2.8894,79.18,-0.221,-0.0163,0.2047,1099.0407,0.147224,30.269,-1762.882996515,-1773.9478627121,-1784.023774725,-1640.319821162
C1CC2=CC3NC3CC12,1.3505,85.36,-0.2285,0.0177,0.2462,1110.7652,0.174351,29.769,-1960.222026835,-1973.4656042801,-1984.727508303,-1824.009275714
c1nc(nnn1)C2CC2,3.2744,75.08,-0.2485,-0.0845,0.164,1121.0006,0.113895,26.545,-1497.160545411,-1505.9783018791,-1514.2752258771,-1393.900801916
C1CC2CCCN=C2O1,3.5893,80.39,-0.2333,0.0323,0.2657,1137.7273,0.175239,29.428,-1950.9587389771,-1964.1251328151,-1975.387036838,-1814.5953856961
C1CN(C(=O)N1)CC#N,5.1002,69.57,-0.2585,0.0173,0.2757,1154.929,0.126858,29.354,-1615.079526655,-1624.157071849,-1633.046364343,-1506.015952419
CNc1c(cn[nH]1)CO,2.4932,75.94,-0.1915,0.0393,0.2307,1229.3378,0.149387,33.044,-1706.626814665,-1716.8752916531,-1726.951203666,-1584.739466505
CC1OCC1(N)C#N,3.1731,65.15,-0.2649,0.0175,0.2824,912.4814,0.129948,30.076,-1529.996208854,-1538.986530297,-1547.877077809,-1423.206099725
CC1CC=CC(=O)C1O,2.518,78.38,-0.2344,-0.0537,0.1807,1130.3195,0.159526,33.155,-1885.5936364831,-1897.0048876481,-1907.673795666,-1756.9530364651
CC1=CCc2c1occ2,0.6683,82.73,-0.189,-0.0068,0.1821,1079.6907,0.137465,28.937,-1813.8078619011,-1824.2828696381,-1833.765785646,-1697.7902329271
Cn1cnc(n1)OC=O,6.494,66.74,-0.2598,-0.0102,0.2495,1374.2121,0.101474,27.565,-1429.412163735,-1436.742723873,-1444.446651866,-1333.709511127
CCC#CCC#CC#C,1.2415,99.67,-0.2415,-0.0135,0.228,2432.3612,0.132653,36.132,-1790.6220318601,-1799.1806271111,-1808.663543119,-1678.4874285781
CC#CC1(C)CO1,1.9962,66.57,-0.2449,0.0353,0.2802,971.6051,0.122355,28.038,-1461.787235572,-1469.979365567,-1478.277544583,-1365.1464570091
CC1C2OC3CC1CC23,1.7271,79.8,-0.2319,0.0866,0.3185,936.8407,0.186504,29.322,-2045.840609813,-2060.2143309671,-2072.069230995,-1902.505004033
CCC1(NC1C)C#CC,1.6557,93.49,-0.2241,0.0466,0.2706,1585.5003,0.191639,39.316,-2081.168739004,-2093.6957011711,-2106.143597204,-1935.626184071
C1OC2OCCC1C=C2,2.5583,74.36,-0.2458,0.0008,0.2466,903.6267,0.163082,28.432,-1863.9546161271,-1876.531151505,-1887.200059523,-1733.875765481
c1cc2n(c1)C=CC2=O,4.1178,78.68,-0.2256,-0.08,0.1456,973.4501,0.103844,25.249,-1588.509540577,-1596.9507916451,-1604.654092129,-1491.684274368
CC1COC1C(=O)C#C,3.9937,75.15,-0.2502,-0.0638,0.1864,1173.2711,0.133215,32.815,-1707.1827876391,-1716.456115641,-1725.939031649,-1593.177580028
CC#CC#CC1CN1C,1.5798,104.58,-0.2165,-0.0121,0.2043,2116.6001,0.14532,35.071,-1807.0433148811,-1816.6554977431,-1826.731409756,-1687.9527743341
O=C1CN2CC2CO1,3.498,60.68,-0.2391,0.0046,0.2437,788.2101,0.120693,24.711,-1477.843935864,-1487.120401411,-1495.417952918,-1376.456051716
CC12C3OC1C(C#N)C23,3.3517,72.25,-0.2521,0.0284,0.2804,1026.4148,0.124309,28.755,-1642.7702438071,-1652.261944941,-1661.151864944,-1533.39354258
CC12CC(C1)C21CCC1,0.1946,89.99,-0.2703,0.0884,0.3587,1135.5175,0.206622,33.998,-2183.2801410291,-2198.4558186851,-2211.496710723,-2028.0030389791
c1(c(nn[nH]1)N)C(=O)N,3.6075,68.17,-0.2176,-0.0413,0.1763,1080.373,0.103302,29.895,-1376.932958556,-1384.393413057,-1392.096713541,-1279.943912498
CCOC(C)C(C)O,1.8295,75.51,-0.2481,0.0756,0.3237,1342.6662,0.196855,37.765,-1963.4129101001,-1976.305710014,-1988.753606047,-1818.783380762
CC(O)C#CC1(C)CN1,1.4211,86.72,-0.2353,0.0257,0.261,1787.707,0.168639,37.699,-1893.3465101781,-1904.52746554,-1915.789369563,-1760.132624568
c1ccn2c(c1)ccn2,2.0841,82.91,-0.2064,-0.0297,0.1767,956.0113,0.117843,24.448,-1659.280633106,-1668.905993657,-1677.202917655,-1555.282939027
CCC1OC1(C)CC,1.6652,79.08,-0.2533,0.0892,0.3425,1301.8156,0.197569,36.224,-2014.4833575741,-2027.702462168,-2040.15098571,-1869.751544269
CC1NCC2CN2C1=O,4.1319,76.09,-0.2281,0.0045,0.2325,1072.7142,0.161072,31.287,-1814.287906286,-1826.103273247,-1836.772181265,-1684.797659082
CC1(O)C2CC(=O)C12,2.5659,65.96,-0.2377,-0.011,0.2268,891.697,0.128798,29.32,-1578.8251941801,-1588.290539936,-1597.181087448,-1471.532450342
C1CC2(C1)C=CCO2,1.2983,74.15,-0.225,0.0182,0.2432,901.6138,0.154826,27.409,-1760.291384345,-1771.8921432281,-1781.96868275,-1639.735610283
CC12CC3C(O1)C23C=O,2.5678,74.2,-0.2381,-0.0287,0.2094,1044.0035,0.134266,30.18,-1705.8336432891,-1715.9189679371,-1725.401883945,-1590.1711844091
CC1OC2CC1(C2)C#C,1.0584,81.62,-0.2422,0.0399,0.2821,1066.8005,0.159112,32.528,-1882.875895004,-1894.688751929,-1905.357032438,-1753.800431249
CN1CC2CC1C(=N)O2,2.6064,76.3,-0.2158,0.0291,0.2449,966.4791,0.162317,29.634,-1821.0185678201,-1833.2669159911,-1843.935824009,-1690.9848978221
O=C1OC2CN=CNC12,3.7375,65.2,-0.2379,-0.0038,0.2341,945.065,0.115714,26.221,-1533.1224586921,-1542.0782671401,-1550.374563629,-1429.7303107981
CC1CC1C1CC1,0.1118,72.0,-0.2431,0.0911,0.3342,908.9304,0.171735,28.632,-1775.008352922,-1787.129944275,-1797.800107311,-1650.8525597271
CCC(CC#N)C#C,4.1628,74.23,-0.276,0.0301,0.3061,1190.9044,0.140148,32.492,-1695.331025156,-1704.6796542381,-1714.163197755,-1583.2428575401
CCC(CO)C1(O)CC1,2.4253,81.3,-0.2446,0.0591,0.3037,1351.3878,0.203428,39.925,-2099.4424285931,-2113.134047464,-2126.1749395021,-1945.655032909
CC1(CC2(C1)CC2)CO,1.4688,86.22,-0.2542,0.0689,0.3231,1357.1839,0.204529,37.591,-2148.3724428681,-2162.726711243,-2175.767603281,-1993.944360495
CCC12CC3CC1C2C3,0.0456,87.99,-0.2493,0.0905,0.3399,1150.826,0.209146,32.352,-2231.577626232,-2247.1109840181,-2260.151876056,-2076.0087324971
OC(COC=N)C1CN1,3.298,74.14,-0.2467,0.0163,0.2629,1436.9534,0.158017,34.622,-1734.220895431,-1744.878508287,-1755.546788796,-1606.9852880641
CC(CO)(NC=O)C=O,3.0065,69.35,-0.2527,-0.0442,0.2085,1222.6448,0.145028,35.504,-1717.034678939,-1726.774873637,-1736.85078565,-1595.5639967551
N=C1OC2CC3CC12N3,3.1848,73.88,-0.2514,0.0097,0.2612,960.2433,0.13903,27.15,-1639.271881132,-1650.287801627,-1659.770717635,-1522.038139716
N=C1CN=CN1CC#C,0.7485,77.81,-0.2267,-0.007,0.2197,1216.5825,0.12467,30.538,-1618.198246385,-1627.138994617,-1636.02891462,-1509.888937967
O=CC1C=CC2CN12,2.1035,65.61,-0.23,-0.03,0.2,835.9488,0.118971,25.234,-1512.3964639311,-1521.4627139631,-1529.76026547,-1411.936038085
Cn1cc(cc1O)OC,1.7629,76.88,-0.1664,0.0623,0.2287,1352.2953,0.146214,34.663,-1758.7037865751,-1768.53371506,-1778.609627073,-1637.740759172
CC1C(OC1=N)C=O,3.5057,63.83,-0.2636,-0.0411,0.2225,963.7044,0.117234,27.832,-1478.2775445831,-1486.628434355,-1494.925985862,-1378.273945289
C1C2OC1C13CC(C1)C23,1.506,79.21,-0.2417,0.0824,0.3241,911.8117,0.162922,26.667,-1827.115445264,-1840.278074048,-1850.946982066,-1696.599220845
OC1CCC=CCOC1,0.7554,79.5,-0.2366,0.0056,0.2421,1210.1197,0.184029,33.874,-1978.9807808811,-1992.262008866,-2004.116908894,-1836.6786824241
O=CN1C2CC1C21CO1,2.4188,70.5,-0.247,0.0039,0.251,1016.731,0.123691,28.237,-1571.888082185,-1581.477674723,-1590.367594726,-1462.216451728
OCC(CC=O)C#C,3.6821,67.61,-0.2517,-0.0461,0.2056,1091.3254,0.127632,31.286,-1567.7509153481,-1576.4688978851,-1585.359445397,-1461.8073158601
NC(=[NH2+])C1=CC=C([O-])O1,6.7329,83.83,-0.19,-0.043,0.1471,1230.4606,0.114064,30.802,-1550.970697179,-1559.2801713571,-1567.577095355,-1447.948152086
CC(C)C(N)(CN)C#N,4.6703,82.12,-0.2493,0.0361,0.2854,1283.9637,0.193391,40.699,-2007.186055413,-2019.809653966,-2032.257549999,-1859.490517101
CCCC1N2CC1(O)C2,1.4848,83.51,-0.2399,0.0704,0.3102,1503.1135,0.193975,35.418,-2006.073481956,-2019.7726309351,-2032.220526968,-1858.186553399
C1C2NC22CCCOC12,0.7433,78.71,-0.2436,0.0882,0.3319,1039.4897,0.174112,29.618,-1906.47901853,-1919.7489513531,-1931.010855376,-1769.8853694461
CC1OC(C#N)C1C#N,5.4282,69.23,-0.301,-0.0206,0.2804,1072.2429,0.111899,30.256,-1565.6318174551,-1573.5591386521,-1581.85606265,-1463.9803795271
c1c2c(c[nH]1)OCC2,1.9328,67.19,-0.1852,0.0448,0.23,815.42,0.122293,24.678,-1541.825381013,-1551.192835365,-1559.490386872,-1440.463224734
Cn1c(cnn1)N(C)C,5.2068,78.86,-0.2164,0.0117,0.2281,1173.8811,0.159789,33.068,-1757.712949864,-1768.83491938,-1779.503827398,-1628.803148485
CC(=O)C12CC1OCO2,2.0363,69.14,-0.2425,-0.0183,0.2242,1079.4523,0.134432,30.711,-1683.5225607941,-1693.4190052331,-1702.9019212411,-1567.9868587321
N#CC1CCCC11CO1,2.8217,74.91,-0.2762,0.0256,0.3018,1085.754,0.148692,30.511,-1808.005913687,-1818.9189227061,-1828.994834719,-1686.13550827
C1NC11CCOCC=C1,1.511,83.31,-0.2263,0.0097,0.2359,1174.5232,0.173205,31.41,-1908.650827179,-1921.423145365,-1932.685049388,-1772.895530119
NC1=CC(=N)NC(O)=N1,3.7009,74.98,-0.1899,0.0,0.1899,1129.8586,0.115655,30.436,-1508.238589297,-1516.7520039,-1525.048927898,-1404.4875062551
CC1CC2(CCC2C)O1,1.3827,85.98,-0.234,0.0812,0.3152,1296.2933,0.204979,36.053,-2158.14150298,-2172.7072418881,-2185.748133926,-2003.634981982
N=CN1CC(=N)NC1=O,2.665,72.22,-0.2519,-0.0137,0.2382,1171.0583,0.114477,29.109,-1502.035662832,-1510.28238611,-1518.579310108,-1399.198232894
CC1=CC(=N)N=CO1,3.8308,68.82,-0.2336,-0.0271,0.2065,896.8139,0.108771,25.351,-1438.61458322,-1446.766552639,-1454.471108141,-1344.126160527
CCC1OC2(CC2)C=C1,1.2404,86.79,-0.2091,0.0169,0.2261,1321.2849,0.181697,34.23,-2036.598657261,-2049.68284742,-2061.537119939,-1895.253510029
CC12OCOC3C1CC23,1.5274,74.26,-0.2464,0.0972,0.3436,951.9349,0.16113,29.263,-1833.302056495,-1845.766267762,-1856.43517578,-1703.2382660651
N#CC12CNC1CC=C2,3.4618,77.79,-0.242,-0.0032,0.2387,1016.3188,0.138532,28.839,-1741.653739536,-1752.1249822191,-1761.607898227,-1625.375694327
CC(C)(CC#C)OC,1.5577,76.73,-0.2492,0.0539,0.303,1086.1225,0.172745,36.801,-1865.218419253,-1876.683636192,-1887.946167724,-1733.312262399
CC1C=C(NC1=O)C=O,3.5729,75.52,-0.2377,-0.0758,0.162,1254.2802,0.123831,30.72,-1666.303086325,-1675.2394419941,-1684.129361997,-1557.474200455
CC1C2CC1(C2)C1CO1,1.6776,82.86,-0.2603,0.0876,0.3479,1148.4705,0.182982,32.434,-1992.5305827181,-2005.9799831151,-2017.834883143,-1850.7737895821
CN1C2C1C1(CC1)C2=O,3.5619,79.26,-0.228,-0.0162,0.2117,1158.1185,0.14637,31.62,-1767.8779681551,-1778.6937132791,-1788.769625292,-1645.506183047
C#CCn1cc(cn1)N,2.358,78.19,-0.195,0.0229,0.218,1335.9791,0.124825,31.779,-1609.834806433,-1618.604244708,-1627.494164711,-1501.435764228
CC1(COCO1)C#N,2.9818,60.99,-0.2866,0.0112,0.2978,859.6673,0.118828,27.206,-1481.0818823041,-1489.659302825,-1497.956854332,-1380.692364975
OC12CC1C(=N)OC2=O,1.6901,64.26,-0.2767,-0.0331,0.2435,981.0987,0.100689,28.477,-1470.436192119,-1478.1319624951,-1485.835890488,-1373.955428351
C1CC12CC3(C2)CCO3,1.5346,83.16,-0.2373,0.0731,0.3104,1297.4424,0.182485,32.592,-2012.5939279751,-2026.0113254131,-2037.866225441,-1870.9871094901
c1cnc(cn1)CC#N,3.7468,73.97,-0.262,-0.0658,0.1962,1209.3615,0.103237,26.346,-1541.938960142,-1549.781567624,-1557.485495617,-1446.336081465
OCCCC1CC(O)C1,1.9192,83.24,-0.2531,0.0773,0.3304,2132.6343,0.20457,38.058,-2101.8997538371,-2115.766447719,-2128.807339757,-1948.52212153
OC1C=CC(=O)C1O,2.0002,59.15,-0.2602,-0.0654,0.1948,810.0676,0.107525,26.513,-1423.7037143621,-1431.730181981,-1439.434737483,-1329.4662952691
C1CC1OC2CC2,1.0107,65.17,-0.24,0.096,0.336,923.0521,0.147725,26.543,-1585.485574706,-1596.128127346,-1605.611670863,-1474.254584384
CC1CN1C12CC(C1)C2,1.1465,87.31,-0.2187,0.0911,0.3098,1185.3187,0.195028,33.1,-2053.396445682,-2067.747576512,-2080.194845036,-1904.873222999
c1c[nH]nc1CC(=O)N,5.4227,71.11,-0.2276,0.0048,0.2325,1274.7587,0.126681,30.124,-1615.8984259,-1624.977226112,-1633.866518606,-1507.2282998071
NC12C(O)C1OC2C#N,5.6669,65.5,-0.2409,-0.0093,0.2315,1002.3388,0.111586,31.411,-1477.57661703,-1485.599947104,-1493.896871102,-1374.835195969
NC1=CC(=CO1)C1CO1,2.5952,73.02,-0.1878,0.03,0.2179,1337.8891,0.124717,30.14,-1623.7893515751,-1632.915842471,-1641.805762474,-1514.817393653
OC1C2C3N2CC13C=O,2.2968,68.81,-0.2523,-0.0387,0.2136,988.8872,0.12382,28.911,-1581.4575944351,-1590.909134993,-1599.799054996,-1471.9560189171
CCOC(CC)C=O,2.096,73.06,-0.2421,-0.0287,0.2135,1299.0858,0.173451,34.57,-1842.754224562,-1854.193713632,-1865.456245164,-1711.523267392
C1C2C3C4CC1OC2C34,1.4831,75.72,-0.2394,0.0861,0.3255,824.7326,0.164601,25.796,-1911.433829594,-1924.7458055201,-1935.414713538,-1780.7444126911
C(COC=O)C(=O)CO,4.1523,67.54,-0.2617,-0.0273,0.2344,2055.2702,0.131841,34.061,-1649.3685009421,-1657.9270961931,-1667.410012201,-1536.7419306041
CC1C(=O)CC11CCO1,2.7849,75.57,-0.2329,-0.0208,0.2121,1176.6473,0.157389,32.683,-1858.3453131761,-1869.678753225,-1880.347661243,-1730.223035592
Cc1cc(oc1CO)N,2.5665,77.84,-0.1841,0.0308,0.2149,1301.2178,0.146957,34.772,-1768.0373554411,-1777.99027569,-1788.066187703,-1646.786928916
CC(C)(C1CO1)N1CC1,1.513,81.95,-0.2299,0.0829,0.3129,1246.0698,0.192078,36.774,-2015.1246717721,-2028.5941524571,-2041.04204849,-1867.1894250221
CC(=N)OCC(=O)C=O,2.2924,68.8,-0.264,-0.107,0.157,1702.0447,0.119755,33.16,-1578.9048878231,-1586.8805272131,-1595.770447216,-1471.901425634
CCC1CN(C)C(=O)C1,3.7307,83.98,-0.2326,0.0382,0.2708,1496.7123,0.194816,35.493,-2089.741766962,-2103.191794868,-2115.639690901,-1941.965279989
CC1CC=CC1NC=O,3.7127,82.02,-0.2414,0.0073,0.2486,1257.9562,0.171825,33.34,-1953.482580175,-1965.6286443791,-1976.890548402,-1818.7513778031
CC12CC1CC1CC21C,0.3316,88.07,-0.2324,0.0859,0.3182,1092.1037,0.206625,35.295,-2210.077912874,-2225.1418939281,-2238.182785966,-2054.6037729981
CC1CC(C)OC(=N)C1,3.2656,84.71,-0.252,0.0264,0.2784,1335.9277,0.194709,35.514,-2076.3388022311,-2090.0661891151,-2102.514085148,-1927.9749668341
OCCC1CC(=O)N1,4.1759,65.95,-0.2482,0.036,0.2842,1317.8594,0.141642,30.255,-1610.6229577371,-1620.3844877411,-1629.868031258,-1497.8112722441
C1CC(C1)NC(=O)CO,4.3514,78.04,-0.2517,0.0212,0.2729,1716.9345,0.170942,34.228,-1888.426839618,-1900.259776831,-1911.521680854,-1754.363306822
FC(F)(F)C1CNC1=O,4.1575,51.78,-0.2689,0.0162,0.2851,1027.9816,0.085944,28.133,-1305.922785098,-1312.4890392741,-1319.599971262,-1216.986562037
OC(CCC1CO1)C#N,4.0393,73.3,-0.2765,0.0106,0.2871,1735.5833,0.146028,33.73,-1739.2641852641,-1749.2403233461,-1759.316235359,-1618.532708682
C1OC2C3NC4C3OC124,0.4387,66.82,-0.2364,0.0356,0.272,808.5116,0.126913,24.862,-1547.8074243101,-1558.371538325,-1567.261458328,-1436.796062138
OC1CNC(C#N)C1O,4.3982,66.7,-0.2505,0.0093,0.2599,998.2199,0.137457,31.681,-1639.651524077,-1649.492747724,-1658.9756637321,-1523.677820733
c1ncn(n1)CCCO,4.2822,73.76,-0.2606,0.0104,0.271,1678.0978,0.14943,30.752,-1713.28154761,-1723.7283174421,-1733.804229455,-1591.873616326
CCC1CCC1CO,1.345,78.25,-0.2601,0.0777,0.3379,1254.4559,0.199974,34.316,-2006.5416036701,-2020.2451452121,-2032.693668754,-1861.014108953
CCC1CCO1,1.6234,56.72,-0.2406,0.087,0.3276,657.946,0.143052,23.46,-1455.185213383,-1465.209669658,-1474.101472188,-1352.542311235
CCC(CC)C(C)C#N,4.0437,89.44,-0.3075,0.0366,0.3441,1499.1704,0.216124,40.456,-2247.8784275251,-2262.2132431211,-2275.847131164,-2088.0142346851
O=CC(C#C)C1CN1,2.645,67.36,-0.2529,-0.0389,0.214,986.4648,0.116854,29.18,-1486.5136002081,-1494.6473718661,-1502.944923373,-1387.1751604541
CC12CC1(C)OCCC2,1.1775,85.21,-0.2191,0.0822,0.3012,1144.3592,0.206115,36.056,-2164.727209935,-2179.4937517231,-2192.534643761,-2009.4224974891
CC1C=CC(=O)C1CO,4.5165,77.63,-0.2476,-0.0558,0.1918,1181.1976,0.159893,32.608,-1884.5369113271,-1896.020953536,-1906.689861554,-1756.085819027
C1C2C3C4CCC(C13)C24,0.1066,84.16,-0.2602,0.0915,0.3517,919.7175,0.187953,27.148,-2082.715548689,-2097.5743343001,-2109.429234328,-1939.1891801731
[NH3+]CCC[N-]C(=O)C#N,7.947,77.62,-0.2609,-0.0312,0.2297,1431.6915,0.148233,33.193,-1710.436421804,-1720.674231139,-1730.7501431521,-1588.6237472151
OC1=NC(=N)C=CO1,4.7211,60.27,-0.2388,-0.0277,0.2111,825.7241,0.085905,23.592,-1261.434279525,-1268.186276365,-1274.704839857,-1179.649149028
CC1COCC(O1)C#C,0.3474,77.28,-0.24,0.0368,0.2768,1161.7528,0.158492,33.46,-1838.3924095031,-1849.7835803801,-1860.452488398,-1709.701608765
CCC(C)(CO)C(C)=O,1.3527,81.33,-0.2379,-0.0097,0.2281,1278.4494,0.201912,41.468,-2126.3518970401,-2139.5421362201,-2152.582400749,-1973.3200221921
CC1C(C)C2OCC12,1.7303,73.68,-0.238,0.0723,0.3102,887.6602,0.177433,30.317,-1869.1830211151,-1881.9867147511,-1893.249246283,-1735.9308574561
C#CCC1CN=CO1,1.3319,66.71,-0.2507,0.0198,0.2704,1026.2411,0.118975,26.989,-1512.7779894031,-1521.411258225,-1529.708809732,-1412.8070205771
CCC1OCC1OC,2.0995,72.04,-0.2444,0.074,0.3184,1170.5912,0.175543,32.241,-1819.9888255511,-1831.994955248,-1843.25748678,-1687.889395925
CCCN=C1COCO1,1.255,79.63,-0.2523,0.0233,0.2755,1762.5094,0.170741,33.148,-1882.6612869261,-1894.4873215401,-1905.749225563,-1748.880760689
N=C1OC2C3CC3C2=C1,3.9524,78.41,-0.2386,-0.0365,0.2021,1019.4418,0.126387,26.757,-1650.974923982,-1661.058366103,-1669.948286106,-1540.874704878
OCC1(O)CCC1=NO,1.7746,72.01,-0.2524,-0.0101,0.2423,1184.1238,0.14584,34.67,-1662.2656934191,-1672.4300842011,-1682.505996214,-1540.4436061951
CC12COC1C(CO)N2,1.0683,75.05,-0.217,0.0612,0.2781,1210.1701,0.170407,33.88,-1841.8863796151,-1854.002323387,-1865.26422741,-1706.583516544
CC12CC3(O)C1C2C3O,3.019,75.23,-0.2423,0.0668,0.3091,1089.1533,0.157949,33.842,-1829.1623796221,-1840.7123102761,-1851.3812182941,-1699.911840856
CC(OC1CC1O)C#C,2.4661,77.93,-0.2377,0.0223,0.26,1265.4913,0.155661,36.428,-1818.9007249451,-1829.6461890611,-1840.315097079,-1691.1499326891
C1CC11CC2=CCOC12,1.3919,82.87,-0.226,0.0077,0.2338,1075.6096,0.160207,29.955,-1882.5157048381,-1894.6762017491,-1905.345109767,-1753.3003065761
CC(C)(C1(CC1)O)OC,2.0929,81.66,-0.2388,0.0741,0.3129,1230.2545,0.202371,40.487,-2098.7145181531,-2112.5247362251,-2125.565628263,-1944.3636193871
O=C1CC2CC3CN3C12,3.566,74.48,-0.2284,-0.0302,0.1982,980.4873,0.149174,28.529,-1789.41721458,-1800.9514575091,-1811.026742013,-1666.40035022
CC1OC1(C#C)C#C,1.7928,71.2,-0.2599,-0.004,0.2559,946.8785,0.102762,30.975,-1454.042519494,-1461.195494585,-1468.900050087,-1361.040038113
CCCn1c(ccn1)C,2.5733,85.89,-0.2266,0.0279,0.2545,1428.6714,0.183376,34.435,-2014.355345738,-2027.0285175021,-2038.88341753,-1873.5655439711
COC12CC(C1O)C2O,3.3595,71.7,-0.2478,0.0661,0.314,1116.0839,0.157397,34.544,-1765.9992062091,-1777.0960753651,-1787.7649833831,-1637.4916380991
OC1CCC2CCC1C2,1.6736,82.8,-0.2523,0.0602,0.3125,1061.0474,0.210332,32.711,-2184.1166105261,-2199.654988384,-2212.695880422,-2028.020609231
CC1N2C3CCC1(O)C23,2.4432,76.92,-0.2163,0.0677,0.284,976.1563,0.171854,32.358,-1903.8980740131,-1916.6314866411,-1927.893390664,-1767.660850041
Cc1cccc(c1N)F,1.6744,79.99,-0.2018,0.0086,0.2104,1130.7937,0.13666,31.822,-1767.811452201,-1777.838418512,-1787.32133452,-1651.897362212
CNC1=CC(=N)ON=C1,5.8347,81.13,-0.2076,-0.0567,0.1509,1271.9419,0.124618,30.871,-1564.145248634,-1573.0747017041,-1581.963994198,-1455.012648408
c1cn2c(nnc2[nH]1)N,5.3138,69.05,-0.1936,0.0121,0.2057,962.9644,0.104605,27.159,-1415.887462258,-1423.908282296,-1431.612210289,-1318.354365897
CC1OCC2OCC12O,2.2624,70.43,-0.2486,0.0511,0.2997,1016.5284,0.158835,32.256,-1800.4594904531,-1812.0583668091,-1822.7272748271,-1671.2271494481
CC(C)OC(C)C(C)C,0.9438,93.21,-0.2426,0.0795,0.3221,1660.6538,0.24814,44.599,-2424.798942494,-2441.17943743,-2456.592313488,-2245.619395125
COc1c(onc1O)N,2.1053,65.33,-0.2069,0.0221,0.229,1115.8893,0.111941,31.743,-1448.178447889,-1456.000347574,-1464.296644063,-1345.625279528
Cc1cc(c(n1C)N)O,0.6351,80.61,-0.1708,0.055,0.2258,1228.8104,0.158477,36.612,-1833.600750779,-1844.0600707911,-1854.728978809,-1705.780932533
C1NC11C2NC1C1NC21,2.7341,75.12,-0.2273,0.0729,0.3003,915.0639,0.151077,27.815,-1681.126103923,-1693.026184599,-1703.101469103,-1557.036199173
O=C1COC2C3CC2C13,2.5139,72.53,-0.2414,-0.0236,0.2178,972.4877,0.137845,26.843,-1717.948332043,-1728.75591955,-1738.238835558,-1602.242575042
C#CC12CC3OC1C2O3,0.8182,70.62,-0.2395,0.0384,0.2779,958.2248,0.113561,26.885,-1581.3484078691,-1590.558357462,-1598.85528146,-1477.9305321061
CC1CN2C(CC12)C#N,5.3656,79.87,-0.2364,0.0143,0.2507,1275.529,0.160255,31.365,-1845.9388327371,-1857.593557394,-1868.262465412,-1717.540451193
Cc1cnc(nn1)NC,2.1832,82.12,-0.2187,-0.0529,0.1657,1312.7611,0.136177,31.565,-1659.244865093,-1668.6568725841,-1678.139161083,-1544.291491383
CC(O)C12CC1CC2,1.2408,74.72,-0.2451,0.0746,0.3197,1001.1591,0.176808,32.015,-1871.3811851421,-1883.945797849,-1895.208329381,-1738.249503211
COC=NC1CC2OC12,1.9798,75.96,-0.2356,0.0216,0.2572,1422.9606,0.146046,31.593,-1714.623789361,-1725.021613491,-1735.097525504,-1593.3633226921
CCOC(C)C1CN1C,1.984,86.95,-0.2141,0.0774,0.2914,1473.2317,0.214749,39.615,-2153.6058679281,-2168.0097095141,-2181.643597557,-1993.795640862
CC#CC1OCC(C)O1,1.7571,79.48,-0.2465,0.0409,0.2874,1423.9785,0.157729,33.899,-1847.840812516,-1858.621417136,-1869.290325154,-1721.410926705
OC1C2NC(=O)C12O,4.496,54.55,-0.2365,0.0024,0.2389,776.7617,0.094375,27.251,-1279.8447660761,-1286.783133089,-1293.894692586,-1191.989113513
O=CC12CN3CC3C1O2,2.2318,69.01,-0.2361,-0.0477,0.1883,1044.6519,0.124276,27.778,-1598.5980027701,-1608.2716815141,-1617.161601517,-1488.8234608371
CC1CC2CC1C21CC1,0.0923,89.29,-0.2634,0.0979,0.3613,1102.0986,0.207984,33.407,-2202.389672606,-2217.8088237541,-2230.849088283,-2046.6519789501
CC1=NCC2(O)CC2O1,1.5914,73.06,-0.235,0.029,0.264,1131.4492,0.147125,32.315,-1750.508519035,-1761.215705102,-1771.291617115,-1627.967934006
CC(C)(CO)NCC#N,3.9143,79.92,-0.244,0.0266,0.2706,1620.8906,0.180246,39.168,-1938.0056981991,-1949.8342428491,-1961.6891428771,-1797.450584798
CC1C2CCC(C)(O)C12,1.3397,84.6,-0.2509,0.0724,0.3233,1136.8183,0.205831,36.924,-2167.0979389371,-2181.6272823231,-2194.668174361,-2012.2167950661
CC#CC(C)C1CC1O,1.4393,88.22,-0.2354,0.0653,0.3007,1685.9825,0.179663,38.432,-2014.0666915981,-2025.8933537211,-2037.748253749,-1875.2610732891
CNC1(C=O)C2CC1O2,1.952,72.36,-0.2251,-0.0335,0.1917,1070.2009,0.146456,31.673,-1698.0525316891,-1708.754070175,-1718.829982188,-1575.727809756
CN1CC2NC(=O)C12,3.2438,65.51,-0.2122,0.017,0.2292,815.9259,0.131534,26.733,-1529.422665628,-1539.179803069,-1548.070350581,-1421.682507873
CCCc1ccoc1,0.8359,73.82,-0.218,0.0241,0.2421,1270.0968,0.154544,29.069,-1785.451985209,-1796.4603755961,-1806.536915118,-1666.083458175
CC1OCC2=C1NC=N2,3.8201,74.65,-0.2146,0.0249,0.2396,1061.0515,0.138675,28.655,-1707.7042476181,-1718.0807364421,-1727.56365245,-1591.418672301
CC1N2C(C)CC12C=O,3.1773,81.68,-0.2369,-0.0291,0.2077,1222.5052,0.169542,34.411,-1907.6675205761,-1919.6849454351,-1930.946849458,-1772.522789773
CCC1=C(CCC1)CO,1.3409,90.0,-0.2202,0.0256,0.2458,1446.7022,0.205742,37.119,-2175.9069102791,-2189.9775445861,-2203.018436624,-2022.256311557
Cc1nc(n(n1)C)OC,2.2299,75.86,-0.224,0.0346,0.2586,1262.2017,0.147564,32.854,-1725.045458833,-1734.9996341,-1745.074918604,-1603.651960256
OC12C3CC1C3C21CO1,2.5674,72.87,-0.2524,0.0617,0.3141,981.6795,0.135194,29.37,-1669.3979607131,-1679.9005788461,-1689.382867345,-1552.9893936321
CC1(O)CC1(O)C1CO1,2.0313,72.65,-0.2397,0.073,0.3127,1188.6524,0.156205,35.913,-1784.4322830841,-1795.4174556381,-1806.0863636561,-1655.785407976
CC1C2C3N2C1(C)C3=O,2.9521,75.36,-0.2427,-0.0108,0.2319,978.2446,0.146759,31.422,-1784.149276525,-1794.9499614331,-1805.025245937,-1661.707210409
CC1(C)C(O)C1C=O,2.8827,70.41,-0.2397,-0.0179,0.2219,1023.1601,0.150918,33.176,-1710.6347146481,-1720.9296273021,-1731.006166824,-1591.1206055261
OC12CC3C1C2N3C=O,3.1136,69.8,-0.2253,0.0166,0.2419,1051.8977,0.12413,28.854,-1591.8020803001,-1601.3791226581,-1610.269042661,-1482.040716056
OC1(C=O)C2NC(=O)C12,3.3894,65.54,-0.257,-0.0631,0.194,1094.8566,0.099607,28.89,-1444.3067173591,-1451.899576259,-1459.603504252,-1348.005421165
OCC#CC1CC(=O)O1,2.9405,71.9,-0.2726,0.0028,0.2753,1740.2976,0.111151,30.811,-1550.5508936581,-1558.2780394841,-1566.5749634821,-1449.931080526
COC1OC(C)CC1=O,2.5142,71.78,-0.246,-0.0307,0.2153,1162.38,0.157549,33.483,-1823.201671631,-1834.2546151571,-1844.923523175,-1695.329770138
CC12CC3C1NC(=O)C23,3.7953,75.95,-0.2356,0.0157,0.2513,986.0933,0.149256,29.568,-1799.2703608981,-1810.6891421711,-1820.764426675,-1676.0759114911
CC1OCC1(CO)C#C,2.1047,77.46,-0.2507,0.0317,0.2824,1184.1713,0.156851,35.778,-1825.6000110291,-1836.4245412791,-1847.092821788,-1697.608882826
OC1CCC11CNC1=O,4.2809,72.77,-0.2419,0.0289,0.2708,1099.5399,0.14791,31.983,-1753.7427004211,-1764.3601527011,-1774.435437205,-1631.5861509
C1CN1C2(COC2)C#N,2.3436,72.83,-0.2648,0.0117,0.2764,1086.0444,0.135732,30.385,-1656.746751764,-1666.56977765,-1676.052693658,-1541.477113518
CC12C(O)C1NC2C=O,4.1143,72.05,-0.2366,-0.0229,0.2137,1059.973,0.145946,32.976,-1721.1417253441,-1731.574062469,-1741.649974482,-1599.167153433
CC1C2CN1C2CC#N,3.4671,80.85,-0.2425,0.0311,0.2736,1365.6871,0.160151,31.701,-1823.071149759,-1834.6769287141,-1845.345209223,-1694.616919914
CC1(Cn2c1ncn2)C,3.7815,77.38,-0.2518,0.0217,0.2736,1078.7048,0.14918,30.291,-1750.552444665,-1761.4673362111,-1771.543248224,-1627.880710255
CCC(C#C)C(C)C,0.5918,84.23,-0.2582,0.0556,0.3138,1227.0783,0.197438,37.81,-2053.790521334,-2066.909224488,-2079.357120521,-1908.999094674
COCCc1cnn[nH]1,4.5522,74.95,-0.2531,-0.0001,0.253,1711.1622,0.148366,31.032,-1695.550653306,-1705.909571878,-1715.985483891,-1574.3259546501
N=COC1=NNC=C1,4.5342,63.11,-0.2353,0.0038,0.2391,1015.5345,0.097488,24.512,-1310.657968012,-1317.887499201,-1324.999058698,-1223.047043959
CC1=C2CCC2(C)OC1,1.502,86.73,-0.2176,0.0145,0.2321,1142.7191,0.181898,34.219,-2030.2338334741,-2043.3500265921,-2055.204299111,-1888.3276931961
CC(C)N1C2COCC12,0.6901,82.15,-0.2205,0.0811,0.3016,1174.0066,0.194429,34.384,-2037.705583137,-2051.624987775,-2064.072883808,-1889.106431865
COC1=CNN=NC1=N,6.1421,75.6,-0.2107,-0.0433,0.1675,1115.4541,0.11364,29.268,-1439.414029686,-1447.779979674,-1456.0769036721,-1336.189426695
C1OC23COC4C2OC134,1.3015,64.08,-0.2361,0.0257,0.2617,808.3651,0.112759,25.194,-1458.8473559071,-1468.390512779,-1476.686809268,-1354.689019524
CC1(CCO)CC(O)C1,2.5636,81.77,-0.2545,0.0729,0.3274,1585.6946,0.204009,39.062,-2101.9857225701,-2115.907637244,-2128.948529282,-1947.910300255
CC1C2C3C(O)C1C23C,1.9317,82.22,-0.2418,0.0728,0.3146,1127.1822,0.182268,34.523,-2011.156304856,-2024.2699879381,-2036.124887966,-1869.2043564211
CC1CC11C2C3CC2C13,0.1025,88.15,-0.249,0.0971,0.3461,1188.8626,0.182855,31.611,-2031.802605974,-2045.593998776,-2057.448898804,-1889.5149402241
CNCC(=O)C(O)C#N,4.3838,70.58,-0.2424,-0.0581,0.1842,1513.1283,0.133461,34.46,-1641.207746397,-1650.033032973,-1659.515321472,-1527.095234747
C1C2OC2C11CCOC1,1.477,74.01,-0.2492,0.0781,0.3274,1079.9257,0.160313,29.434,-1836.6711523161,-1848.761368219,-1859.430276237,-1707.6797747671
OCCC1OC1CO,2.1105,64.86,-0.2634,0.0716,0.335,1411.0015,0.152107,32.178,-1637.6246700071,-1647.820436239,-1657.896975761,-1518.888044536
OC1C2OC1C2C=O,2.3569,58.02,-0.256,-0.0455,0.2105,855.0534,0.105946,25.505,-1362.7525101741,-1370.903852084,-1378.608407586,-1268.569684364
CCOC(=N)C#CCC,1.9446,89.84,-0.2506,-0.0139,0.2366,2184.6583,0.168815,37.097,-1920.603618611,-1931.605733908,-1942.867637931,-1787.882327566
CC1=CCOC(=O)C=C1,4.8907,78.96,-0.2457,-0.0627,0.183,1179.8652,0.136635,30.363,-1765.0654728171,-1775.1388747941,-1784.6217908021,-1649.399248883
OCC12CC(C#C)C1N2,1.377,78.3,-0.2533,0.0379,0.2912,1328.1392,0.14695,33.149,-1749.6670294661,-1760.132624568,-1770.207909072,-1628.0683354461
Cc1c(c(n(n1)C)C)O,0.844,80.87,-0.1962,0.0336,0.2298,1235.9859,0.157683,35.81,-1834.739052105,-1845.118678474,-1855.787586492,-1707.258088719
C#CC(=O)NCCC#N,5.8313,75.08,-0.2771,-0.0432,0.2339,1686.6143,0.111002,32.908,-1568.616250259,-1575.936142744,-1584.233066742,-1467.841442404
C1C2CC1C21CCOC1,1.4729,81.89,-0.245,0.0885,0.3335,1117.0146,0.185463,29.857,-2005.6574434891,-2019.7287053051,-2031.583605333,-1863.1018313961
OC1C2C3OC(C23)C1O,3.0642,65.21,-0.2421,0.0599,0.302,889.0377,0.137835,28.318,-1658.0902485331,-1668.931094017,-1678.414010025,-1541.074880249
CC(C)C(O)C1(C)CO1,1.8028,81.16,-0.2593,0.077,0.3363,1296.7479,0.203183,39.577,-2106.3826781331,-2120.273844866,-2133.314736904,-1951.969655976
CC1C2CC(OC12)C#C,1.5119,80.72,-0.2417,0.0357,0.2775,1195.0998,0.158814,32.748,-1882.425343542,-1893.9583314531,-1904.627239471,-1754.0326095791
c1c([nH]cn1)OC2CC2,3.2013,74.51,-0.1994,0.0448,0.2442,1317.638,0.137441,29.506,-1693.3738245851,-1703.560178182,-1713.04309419,-1577.757801371
C1C(=NO)C=CNC1=O,2.8416,75.83,-0.2158,-0.0461,0.1697,1220.8824,0.113743,29.642,-1522.5520695871,-1530.9669652771,-1539.263889275,-1419.6399660781
OC12CCC1CC21CN1,0.8156,78.36,-0.2396,0.0638,0.3034,1046.1761,0.171666,32.527,-1892.3851663901,-1905.0589656631,-1916.320242177,-1756.5401355431
CCCOC12CC1CC2,0.7761,87.29,-0.2398,0.092,0.3318,1738.822,0.204819,36.069,-2143.642907535,-2157.98462573,-2171.025517768,-1989.921400296
C1CC(=O)N(C1)CCO,3.0407,76.35,-0.2286,0.0393,0.2678,1292.3425,0.172166,33.356,-1904.1666478651,-1916.142029621,-1927.403933644,-1769.6406409361
C#CC12COC3C(O1)C23,2.1133,70.13,-0.2256,0.0096,0.2351,943.6172,0.112121,27.684,-1552.4917789951,-1561.5009257081,-1569.7978497061,-1449.243330662
O=C1CCC1N1CCC1,2.6128,80.76,-0.2158,-0.0197,0.196,1309.6914,0.170629,31.951,-1912.3914083281,-1924.748943065,-1936.010847088,-1777.5943175111
c1c(onc1O)C2CC2,1.977,73.55,-0.2364,0.0,0.2364,1299.6998,0.125184,29.076,-1618.7002535851,-1628.121673711,-1637.011593714,-1509.449054158
N#CC12CN3CC1CC23,3.1373,76.58,-0.2477,0.0135,0.2612,957.4882,0.139508,26.805,-1713.366888834,-1724.374651712,-1733.85756772,-1596.465727188
CC(C)C(C)CC#C,0.7805,84.39,-0.2574,0.056,0.3134,1324.0763,0.1973,37.81,-2052.773329245,-2065.890777381,-2078.339300923,-1908.1538400511
O=C1CNC1CCC#N,5.3154,74.52,-0.2606,-0.0404,0.2202,1608.8604,0.135518,31.525,-1694.10487257,-1703.600966267,-1713.083882275,-1579.5361618771
CC1(CC1)C12CN(C1)C2,1.9668,85.51,-0.2248,0.0752,0.3001,1162.0932,0.194976,33.492,-2046.8684695551,-2061.1505743951,-2073.598470428,-1898.2768483911
CC1CC(O)C2CN12,2.0845,70.37,-0.2284,0.0682,0.2966,932.0507,0.166641,30.026,-1764.4718493031,-1776.5520250621,-1787.221560589,-1637.147763167
CC12C3C4C3C1(O)C24O,2.1477,72.19,-0.2066,0.0497,0.2563,944.7397,0.133324,32.434,-1660.8343453901,-1670.7207496851,-1680.203665693,-1544.9660635581
OCC1OC1C#CC=O,1.8743,75.7,-0.2765,-0.0757,0.2007,1759.9559,0.109598,31.756,-1522.9925809051,-1530.382754398,-1538.679678396,-1422.706602561
ON=C1CCOC1C#N,3.8575,68.05,-0.2717,-0.0261,0.2457,1077.4516,0.112539,29.802,-1492.440422713,-1500.61247242,-1508.909396418,-1389.923649874
CCC1C(=N)OCC1=O,1.2366,73.76,-0.2602,-0.0415,0.2187,1210.9726,0.147124,32.017,-1776.4346808791,-1786.9096886161,-1796.9856006291,-1654.8516745841
C1CC1NC(=N)C#N,3.0775,69.48,-0.2517,-0.042,0.2098,1141.7078,0.119298,28.684,-1475.844064681,-1484.125928463,-1492.42347997,-1375.900706251
c1c[nH]nc1COC=O,5.06,69.16,-0.2591,0.0035,0.2626,1455.0069,0.113851,28.036,-1536.847352116,-1545.117920736,-1553.414844734,-1435.3364762041
C1C2C3OC=NC1C23,2.0982,62.91,-0.2445,0.0191,0.2636,674.7216,0.122476,22.461,-1510.563510142,-1520.473759779,-1528.770683777,-1408.554392084
C1C=C(CO1)NC=O,2.8706,65.97,-0.2218,-0.01,0.2118,1031.7507,0.119555,26.365,-1490.492634777,-1499.1359437431,-1507.43349525,-1390.20226387
CC(C1CO1)C1CC1O,2.3123,78.85,-0.2532,0.0758,0.329,1354.262,0.180961,35.837,-1959.6930367481,-1972.314752774,-1984.169652802,-1818.7074521731
CCN1C(C)C1C(C)=O,1.6517,85.5,-0.2219,-0.0203,0.2015,1369.2174,0.191273,38.261,-2049.739950739,-2062.6490658871,-2075.09696192,-1902.5370069921
CCC1(O)C(O)C1OC,1.1958,75.1,-0.2266,0.0704,0.297,1270.795,0.178879,39.002,-1913.0138972561,-1924.90895786,-1936.763857888,-1772.269276137
OC1C2C3CCC3C12O,1.2588,74.59,-0.2291,0.0635,0.2926,1008.6999,0.158917,32.661,-1817.4988698391,-1829.2452108101,-1839.914118828,-1688.171147466
COC1OC(=N)CC1C,2.9282,77.02,-0.261,0.0308,0.2917,1230.971,0.170914,33.873,-1893.0195779891,-1905.021942632,-1916.283846655,-1757.933833032
CC(C)OC(=O)N,2.2997,57.6,-0.2643,0.0599,0.3242,869.2448,0.135443,29.57,-1487.335636998,-1496.34541122,-1505.236586241,-1382.89805911
N=C1OC2CC1C21CC1,3.1145,77.75,-0.252,0.0313,0.2833,1006.1548,0.149609,28.901,-1784.16496425,-1795.735602701,-1805.811514714,-1660.913411524
CC1N2C(CO)CC12C,2.8831,82.53,-0.2294,0.0727,0.3021,1266.3402,0.193358,36.805,-2022.760828793,-2036.2196418251,-2048.666910349,-1874.656154613
C#CC(=O)c1cnc[nH]1,0.2949,76.19,-0.2511,-0.0763,0.1748,1155.4814,0.090334,27.366,-1452.7818539131,-1459.6116618691,-1466.722593857,-1363.4289648761
CCCC(=N)N(C)C=O,0.9564,83.4,-0.2584,-0.0189,0.2396,1691.9509,0.181706,36.874,-1963.416047645,-1975.5734070111,-1987.4283070391,-1822.8709743881
c1cnc2c(n1)OCO2,1.0939,67.08,-0.2303,-0.0423,0.188,923.9941,0.092796,23.162,-1419.8307288141,-1427.537794352,-1434.64872634,-1329.190191309
CCCOCC(C)O,1.7693,76.17,-0.2544,0.0765,0.3309,1780.6561,0.197398,36.959,-1961.1174821781,-1974.010909601,-1986.459433143,-1816.772841926
CN=CN1CCC1=O,4.6362,73.53,-0.2411,-0.017,0.2241,1137.5912,0.129911,28.338,-1551.543612896,-1560.655671085,-1569.546218597,-1444.944894012
CC1CC=CC1N1CC1,1.0888,88.0,-0.2262,0.0255,0.2518,1252.8692,0.195028,33.767,-2089.6903112241,-2103.7929484901,-2116.240844523,-1941.3063955391
OC1C2C3C(CN23)C1=O,1.5744,66.81,-0.2487,-0.0349,0.2139,934.1361,0.125841,27.482,-1602.7590149491,-1612.6322415551,-1621.522161558,-1492.66193339
O=C1CC=CC1C1CN1,3.5767,76.84,-0.2394,-0.0224,0.2169,1129.8287,0.148501,30.166,-1799.206982489,-1810.1952925881,-1820.271204601,-1677.2142128171
C1C2OC2C2=C1OC=C2,1.6036,70.08,-0.2156,0.0104,0.226,961.9536,0.115222,25.1,-1613.8991822261,-1623.348840257,-1631.645764255,-1510.264188349
c1cn(nn1)CC=O,2.6527,60.46,-0.2683,-0.052,0.2163,1009.861,0.095748,23.904,-1301.6463112631,-1308.7986588451,-1315.910218342,-1214.616460544
CN1C2CC2CNC1=O,3.7456,76.33,-0.2196,0.0594,0.279,1069.6374,0.161986,31.353,-1836.081293856,-1847.789356778,-1858.458264796,-1706.851462887
OC12CC3C(CC=C1)C23,1.2118,78.84,-0.2345,0.0215,0.2561,962.0675,0.160913,30.452,-1899.706313893,-1912.047533396,-1922.716441414,-1769.9525129091
O=C1NCCC1N1CC1,3.0612,76.35,-0.2344,0.0284,0.2628,1152.8745,0.161454,30.916,-1822.0890981741,-1833.8335566181,-1844.501837127,-1693.0632076301
c1cc(nnc1N)N,3.9084,69.73,-0.2001,-0.0342,0.1659,916.1572,0.10982,26.968,-1384.847102064,-1392.970206069,-1400.674761571,-1289.692892322
Cn1cc(c(c1)O)C#N,5.6659,77.27,-0.2163,-0.0079,0.2084,1228.7749,0.113414,30.729,-1596.6552349061,-1604.620206643,-1612.917130641,-1494.718280383
CCC(O)C(O)C1CO1,1.7356,75.12,-0.2516,0.0658,0.3175,1513.2164,0.180318,37.301,-1920.4818818651,-1932.769135594,-1944.624035622,-1779.526417722
Cc1c(n(nn1)C)NC,4.905,79.47,-0.2164,0.014,0.2303,1200.9439,0.159379,34.038,-1766.239542156,-1776.96116093,-1787.629441439,-1638.235863773
O=C1C=CC2CCC=C12,3.8584,82.26,-0.2354,-0.0605,0.1749,1071.0158,0.138588,27.634,-1813.3485253131,-1824.097126974,-1833.580042982,-1697.1231908601
CCc1ncnc(n1)C,0.7386,80.17,-0.2591,-0.0403,0.2188,1267.036,0.148362,31.179,-1800.406779697,-1810.793936174,-1820.869848187,-1679.8359454191
ON=C1CCC11CCO1,1.6673,76.54,-0.2421,-0.0088,0.2333,1202.6475,0.146542,31.802,-1703.79988662,-1714.376550815,-1724.452462828,-1582.093888561
CC1(C)C2COC=NC12,2.1156,79.52,-0.2295,0.0235,0.253,1078.2441,0.171752,32.854,-1929.0065916301,-1941.376676547,-1952.63858057,-1793.4100543471
CN1CC(C1)(CC#N)O,4.8309,76.76,-0.2353,0.0313,0.2666,1363.008,0.157926,34.522,-1805.861087925,-1816.866340767,-1827.535248785,-1677.591973235
CC(CC1COC1)C#C,1.4398,84.43,-0.2456,0.0504,0.2961,1627.7818,0.180774,35.969,-2003.512617727,-2015.9611412691,-2027.816041297,-1863.211645471
CCC1CC2(CC)OC12,1.6932,86.28,-0.2422,0.0862,0.3284,1552.7155,0.204263,36.875,-2150.697363713,-2164.9411905041,-2177.982082542,-1996.6570819021
c1cnc(c(c1F)N)N,1.6601,73.09,-0.2023,0.0013,0.2036,1062.2435,0.114972,29.849,-1538.423027215,-1546.997310191,-1555.294234189,-1434.96248084
CC12OC3C=CCC1C23,1.6273,79.35,-0.2162,0.0092,0.2254,1004.3352,0.160589,30.082,-1898.332069183,-1910.578534827,-1921.247442845,-1768.771540971
CC1(O)CC2C1CC2=O,2.7128,75.44,-0.2383,-0.0198,0.2185,1143.9963,0.157507,33.467,-1858.1281950621,-1869.6291800141,-1880.298088032,-1729.563523633
N=C1CCCOCCO1,3.6884,77.04,-0.2423,0.0322,0.2745,1114.0209,0.173226,31.741,-1877.6449799801,-1890.298071456,-1901.559975479,-1741.697037657
CC(=O)N(C=N)C=NC,4.0925,81.97,-0.2464,-0.0201,0.2263,1418.8671,0.145351,34.885,-1716.473058384,-1726.157404781,-1736.233316794,-1595.345623623
CCC(=N)N1CCC1=O,3.1545,80.07,-0.2549,-0.0159,0.2389,1346.3104,0.159127,33.283,-1839.673155372,-1850.736766551,-1861.405674569,-1711.6550442821
CC1=CC(=O)OCCN1,4.1093,75.41,-0.2491,-0.0383,0.2107,1134.5138,0.148742,31.43,-1767.5453883851,-1778.311560298,-1788.387472311,-1645.105832305
CC12C3C4C1C2(C)C34O,1.5135,79.43,-0.2097,0.0725,0.2822,1041.1648,0.156702,33.838,-1847.968196843,-1859.4365513271,-1870.105459345,-1719.1161262921
CC1C2CN=CN2C1=O,2.9644,72.89,-0.2457,-0.0138,0.2319,1008.0277,0.137834,28.606,-1705.251942446,-1715.570072933,-1725.052361432,-1589.117596798
C1OC2CC1COC2,2.1163,66.18,-0.2392,0.0793,0.3186,747.2584,0.1577,25.116,-1716.3055134811,-1728.450322667,-1738.526862189,-1594.7080744791
CCn1nc(nn1)C=O,5.7064,70.98,-0.2685,-0.0693,0.1991,1347.237,0.11272,28.359,-1465.153821357,-1473.292613087,-1481.589537085,-1362.871109375
CC(O)C#CC#CC#N,5.2084,100.75,-0.2707,-0.081,0.1897,2315.1427,0.099218,32.72,-1528.93195359,-1535.424161704,-1543.128089697,-1434.922320264
OC1C2C1C1OC2C1O,1.6315,66.75,-0.2502,0.065,0.3152,1091.3172,0.13656,29.739,-1638.9123184751,-1649.467019855,-1658.949935863,-1522.147326282
CN1C2CC2CC1=O,3.5675,68.74,-0.2274,0.0317,0.2591,859.5647,0.143697,27.474,-1672.2487341,-1682.802807971,-1692.286351488,-1558.229721291
C(C=O)OC(=O)NC=O,4.2794,62.57,-0.2722,-0.0439,0.2283,1664.2518,0.097949,30.344,-1435.6006574931,-1442.193894556,-1449.897822549,-1341.714015931
CC1OC(=N)C1(N)C#C,2.1818,76.33,-0.2569,0.0072,0.2641,1102.2956,0.134217,34.659,-1663.3945821101,-1672.637162171,-1682.1200781791,-1548.161966895
CC1(OCC1O)C=O,1.0519,60.91,-0.2455,-0.033,0.2125,885.222,0.127419,30.242,-1526.463960693,-1535.257871819,-1544.148419331,-1420.5492266191
CC1CN1C(=O)C#C,3.4754,70.06,-0.256,-0.039,0.217,975.8224,0.116767,29.521,-1501.881295618,-1510.0307550011,-1518.327678999,-1402.1061096
O=CC1C2CN=CN12,3.5417,62.31,-0.2455,-0.0443,0.2012,733.4741,0.107882,23.975,-1400.65656381,-1408.965410479,-1416.669965981,-1306.168141117
CC1CC(OC=O)C1C,4.0753,80.97,-0.2752,0.0108,0.286,1535.2342,0.18085,35.52,-2000.589680805,-2013.0984452111,-2024.9527177301,-1859.956756288
CN=C1ON=NC(F)=N1,1.0599,63.21,-0.2749,-0.1245,0.1504,1137.7862,0.074591,27.058,-1172.348709322,-1178.052766132,-1184.570702115,-1089.907204411
CC1NC(=O)NC(C)=C1,3.4699,79.62,-0.2077,0.0186,0.2263,1224.5978,0.160252,34.129,-1859.988759247,-1871.154026884,-1881.822934902,-1731.526371785
c1c(nc[nH]1)NCCO,3.7617,74.85,-0.1915,0.0318,0.2233,1417.1278,0.150061,31.879,-1717.5373136481,-1728.149745856,-1738.225657869,-1595.467360369
N#CC12CNCCC1O2,4.2099,72.95,-0.2418,0.0011,0.2429,1102.6289,0.138226,29.513,-1686.078404951,-1696.379592695,-1705.862508703,-1569.740746387
CC12CCC11OCC1C2,1.5187,81.7,-0.2239,0.0759,0.2998,1018.2615,0.183059,32.209,-2012.3215890691,-2025.9510845491,-2037.805984577,-1869.8582207991
CC12COC(=N)CC1O2,2.3939,72.7,-0.2585,0.0241,0.2826,1112.1279,0.148051,31.008,-1751.723376459,-1762.687213707,-1772.76312572,-1628.982616059
CC1CC2C3C1OC23C,1.512,81.41,-0.2188,0.0874,0.3063,1120.4317,0.183167,32.596,-2028.0864976761,-2041.6482221841,-2053.503122212,-1885.6501122931
CC(C)C1=CCC(C)C1,0.1745,95.57,-0.2237,0.0349,0.2586,1558.887,0.22864,38.89,-2361.493324538,-2377.2889810861,-2391.515865134,-2194.4648614451
CC(=NC)OCC#C,1.1955,74.79,-0.2483,0.0291,0.2774,1343.9237,0.138331,33.188,-1630.499305312,-1639.470801485,-1648.954345002,-1519.118967848
CC1CCNC(=O)OC1,4.6852,75.9,-0.2472,0.0397,0.2869,1271.2326,0.173105,32.795,-1908.817117064,-1921.1815544001,-1932.443458423,-1773.232502452
Cc1cc([nH]c1N)OC,0.214,80.53,-0.1711,0.0667,0.2378,1392.4369,0.15886,35.889,-1830.3577842671,-1840.961431349,-1851.630339367,-1702.5053355531
O=CC1(C#C)C2CN1C2,3.4738,76.78,-0.2422,-0.042,0.2002,1014.2805,0.122802,30.159,-1598.5151715821,-1607.7910096201,-1616.680929623,-1489.334253163
CC1OC2CC3(O)C2C13,1.6056,74.29,-0.2346,0.0736,0.3081,1009.8734,0.159864,31.214,-1844.2420484011,-1856.333519322,-1867.00242734,-1714.5673135511
CCC1=CC2CC(C1)O2,1.7719,83.81,-0.2272,0.0104,0.2377,1250.4331,0.184036,32.152,-2034.6891473741,-2048.2395767201,-2060.093849239,-1892.7171186511
Cc1cc2n(c1C)CC2,1.8157,89.79,-0.1831,0.0557,0.2387,1217.5996,0.171294,33.11,-1987.846855542,-1999.883105671,-2011.144382185,-1853.5429867991
CNC1=NC=NNC1=N,1.4201,78.69,-0.2056,-0.0317,0.1739,1129.6387,0.127211,29.959,-1544.848719375,-1553.85033598,-1562.740255983,-1436.446539625
C1CC1C1CCCOC1,1.3528,85.8,-0.239,0.0921,0.3311,1433.1133,0.208077,33.681,-2163.4088135261,-2178.4828347241,-2191.523726762,-2008.3494570991
c1c(con1)CCCO,4.319,73.98,-0.2546,-0.0087,0.2459,1783.7373,0.147649,31.529,-1742.497739141,-1752.869207893,-1762.945119906,-1621.55228199
CC1CCC11CC1,0.1622,71.38,-0.2602,0.0929,0.3531,773.5312,0.171871,28.11,-1778.265752141,-1790.5950489731,-1801.265212009,-1653.584733913
Cc1ccc(nc1)F,3.318,66.47,-0.2491,-0.0297,0.2194,947.5613,0.108085,24.96,-1490.866630141,-1499.0706828071,-1506.7752383091,-1396.921002733
Cc1ccc(o1)C2CC2,0.0223,85.57,-0.1943,0.0249,0.2192,1310.442,0.159681,31.872,-1932.0901708561,-1943.6664568881,-1954.334737397,-1803.896357246
CC12OC1CC=C2C#N,4.5057,76.49,-0.2651,-0.0541,0.2109,1076.8948,0.124062,29.925,-1685.7157047491,-1694.967069936,-1703.856989939,-1576.510313479
OC(C#C)C1CC1,1.265,62.52,-0.2658,0.0299,0.2957,804.307,0.123487,27.81,-1451.833060305,-1460.423031006,-1468.721210022,-1354.003152187
CC(=O)CC1CC(=N)O1,1.7686,74.56,-0.2514,-0.0222,0.2292,1413.9104,0.145827,32.778,-1765.1803069641,-1775.413723736,-1785.489635749,-1644.2812854791
CCC(OC)C(C)O,2.2746,74.59,-0.2472,0.0735,0.3206,1171.9895,0.197496,37.302,-1960.5326437901,-1973.510157419,-1985.958680961,-1815.670936122
CCN1C(C=O)C1(C)C,1.7471,85.73,-0.2273,-0.0325,0.1948,1260.5788,0.190866,38.567,-2046.065885544,-2059.022691376,-2071.4699599,-1898.41552788
CCC1C2(C)CCC12O,1.1758,86.38,-0.233,0.0723,0.3053,1278.1091,0.204211,38.267,-2151.1730155351,-2165.2725152561,-2178.312779785,-1996.8836126511
C#CCC1CCC11CC1,0.6932,88.89,-0.2551,0.0568,0.3119,1408.5857,0.181286,35.313,-2054.2994311331,-2067.1683857051,-2079.023285733,-1913.5359847441
CC1CC2OC(=O)C=C12,5.3571,76.07,-0.2642,-0.043,0.2212,1162.4604,0.136725,29.141,-1751.6725482301,-1762.059077198,-1771.5419932061,-1635.632956441
CCCN=COC(=O)N,1.3322,77.56,-0.2489,0.0106,0.2595,1996.7772,0.157282,36.394,-1794.576593578,-1804.8413858,-1815.510293818,-1667.475273137
c1c(c(c(nn1)N)O)F,3.9579,64.9,-0.228,-0.0286,0.1994,1019.3107,0.089622,28.602,-1334.099194216,-1340.993635599,-1348.104567587,-1243.711542838
c1c([nH]c(=O)nc1O)N,6.2805,69.07,-0.2209,-0.0167,0.2042,1107.8993,0.10345,29.306,-1460.44562133,-1468.153941886,-1475.85724237,-1363.442142565
CC1CC(O)(C1)C1CN1,2.8105,82.38,-0.2334,0.0657,0.2991,1375.2889,0.193797,36.259,-2030.0211079231,-2043.664408601,-2056.112304634,-1881.772106673
CN=C1OC(=O)ON=N1,4.0685,65.23,-0.3,-0.1217,0.1784,1134.3032,0.074264,27.737,-1206.4538234721,-1212.004768086,-1218.5227040691,-1123.938900008
CC1OC2CC12OC=O,2.5674,69.42,-0.2496,-0.0054,0.2442,1242.141,0.133487,31.36,-1668.6970331601,-1678.40459739,-1687.887513398,-1553.477595634
COC12C(C)C1OC2=N,2.2486,73.71,-0.2514,0.0152,0.2667,1099.1383,0.145715,32.984,-1722.0591435021,-1732.3816665521,-1742.457578565,-1600.193758157
CC1CC(C)OCO1,1.7742,71.63,-0.2567,0.0924,0.3492,1050.499,0.177643,31.051,-1848.99919413,-1861.7037413441,-1872.966272876,-1715.3372670941
C(C1CC2CC12)N1CC1,1.0626,86.77,-0.2289,0.0895,0.3184,1492.674,0.195299,32.787,-2060.782854121,-2075.0379760741,-2087.485872107,-1912.5689933751
COC1C(O)COC1C,2.8506,74.35,-0.2451,0.0622,0.3073,1174.7279,0.181707,35.399,-1930.5540288241,-1943.1224065851,-1954.9766791041,-1789.4316472871
CNC(CO)(C=O)C=O,3.2985,68.63,-0.2341,-0.0384,0.1958,1154.5066,0.143232,36.464,-1690.4672028971,-1699.710410467,-1709.78632248,-1570.036930635
CC1=CCC2NC2C1=O,3.4674,79.37,-0.2341,-0.0427,0.1915,1089.1858,0.148959,30.67,-1812.455580006,-1823.440125051,-1833.516037064,-1689.968960751
OC12CC3C1CC1C2N31,1.9149,72.99,-0.2302,0.0638,0.294,851.0147,0.150794,27.368,-1783.313434537,-1795.3452921031,-1805.421204116,-1659.3709944021
Cc1nc2c(o1)CCN2,1.6762,76.64,-0.185,0.0116,0.1966,1167.0668,0.138633,28.664,-1707.0108501731,-1717.2976052101,-1726.780521218,-1590.8532866921
CC1CC(C)=CC1C=O,3.2756,86.0,-0.2306,-0.024,0.2067,1349.7098,0.181146,35.328,-2059.9909377631,-2072.6283415141,-2084.483241542,-1919.2067835771
OC1CC1C1NC1C#N,4.8382,74.11,-0.2659,0.0192,0.2851,1333.9597,0.135806,32.006,-1664.149475437,-1673.8030738931,-1683.285362392,-1549.116408084
O=C1OC2(CC2)C11CO1,4.0802,66.3,-0.2737,-0.0173,0.2564,1025.4933,0.111228,28.578,-1544.7307476831,-1553.2943630061,-1561.591287004,-1441.9203006321
c1c2c(oc(n2)N)on1,4.1015,62.63,-0.2195,-0.0093,0.2102,999.2254,0.079951,24.821,-1268.711501398,-1275.339878965,-1281.857814948,-1184.339778803
CC(=O)C#CCNC=O,2.4071,78.91,-0.2611,-0.0563,0.2048,2073.9322,0.121413,33.63,-1632.5807526651,-1640.3719044091,-1649.261824412,-1526.821013314
OC(C#N)C1=CCOC1,2.8921,71.84,-0.2504,-0.0241,0.2262,1250.0617,0.123689,30.777,-1624.017764851,-1632.703744429,-1641.593664432,-1515.935614691
OC1C2CC1C2C1CO1,3.0373,75.42,-0.251,0.0745,0.3254,1177.0058,0.15954,30.945,-1806.1384469031,-1818.0372725611,-1828.706180579,-1677.2775912261
C#CC#CC12CCC1O2,1.9508,93.36,-0.236,-0.0297,0.2063,1592.2764,0.110517,30.943,-1603.971362337,-1612.1296068461,-1620.426530844,-1502.2829013781
C#CC12CC3CC1N23,1.8483,72.27,-0.2399,0.0229,0.2628,833.9192,0.119569,25.604,-1518.701046854,-1528.0170454681,-1536.314596975,-1417.5453410361
C1C2C1C13CN4C1C2C34,2.0379,78.12,-0.2229,0.0848,0.3077,869.0986,0.150595,25.888,-1764.5452678561,-1776.9153527731,-1786.991264786,-1640.5325467131
c1c(nc(c(=O)[nH]1)F)N,5.5458,67.12,-0.2017,-0.0546,0.1471,1083.8213,0.090322,28.249,-1357.332087432,-1364.221508743,-1371.332440731,-1267.107588394
OC12CC3OC1CC2O3,2.1685,65.7,-0.247,0.0619,0.3089,841.4242,0.138237,27.36,-1678.5231965911,-1689.59935795,-1699.082273958,-1561.140735542
Cc1cn(ccc1=O)C,6.4744,84.84,-0.207,-0.0084,0.1986,1223.3146,0.148602,31.974,-1842.465570422,-1852.993916424,-1863.069828437,-1720.683643774
COCC1COC2CC12,2.2247,78.44,-0.2276,0.0845,0.3121,1442.7495,0.182846,33.02,-1969.617719092,-1982.7169694671,-1994.571869495,-1828.1445600241
Cc1cc(oc1)C(=O)N,3.4694,75.53,-0.2304,-0.0253,0.2051,1321.767,0.124004,31.771,-1672.2173586501,-1680.77030632,-1689.659598814,-1564.3109110101
C1C2C=CC11CC=CC21,0.3188,83.97,-0.2182,0.0144,0.2326,931.3196,0.162407,27.976,-1941.5197485991,-1954.4552191251,-1965.124127143,-1811.387559688
Cc1c(nco1)C=O,4.9414,63.11,-0.253,-0.0509,0.2021,905.2027,0.095439,24.819,-1379.743571367,-1386.846973247,-1393.958532744,-1292.357295536
CC(C)C(O)C(N)=O,3.9439,67.59,-0.2587,0.0187,0.2775,1043.6346,0.163472,35.238,-1753.7929011411,-1764.562210599,-1775.231746126,-1627.993661875
Cc1cc(ncn1)C#C,2.4707,84.74,-0.2553,-0.0607,0.1946,1221.4387,0.112901,29.408,-1633.77615731,-1642.057393583,-1650.354317581,-1531.7243686401
c1ccc2c(c1)[nH]nn2,3.898,76.82,-0.2419,-0.0432,0.1986,950.6081,0.105892,24.101,-1539.422021543,-1548.156946823,-1555.860874816,-1441.812369084
C1CC2=CC3OC3CC12,2.173,81.02,-0.2372,0.0057,0.243,1086.3648,0.161539,29.062,-1899.435857514,-1911.8385728991,-1922.507480917,-1769.9650630891
CN1C(CCO)C1C#C,1.2099,82.31,-0.2231,0.0349,0.258,1447.1791,0.168114,37.322,-1878.284411651,-1889.577691124,-1900.839595147,-1744.381521159
CC(CO)C1=CC=NN1,2.4568,77.51,-0.2334,0.0251,0.2584,1373.9139,0.1605,33.26,-1826.608417992,-1837.7448202151,-1848.413100724,-1698.578384231
CC1CC(C#N)C2NC12,5.1235,79.42,-0.2537,0.0406,0.2943,1209.4052,0.161446,31.502,-1871.574457914,-1883.3258189571,-1893.994099466,-1742.5284870821
CCC#CCC(C)O,1.4705,80.7,-0.24,0.0571,0.2971,1738.7783,0.174456,35.926,-1878.357830204,-1889.6611498211,-1900.923053844,-1748.425189155
CC(N1CC1)C(C)=O,1.8655,72.34,-0.2162,-0.0191,0.1971,995.8143,0.163165,32.666,-1767.284344641,-1778.42953199,-1789.099067517,-1641.969542323
C[NH2+]C1C[C-](C#N)C1=O,13.0925,82.73,-0.176,-0.015,0.1609,1340.2443,0.137545,31.527,-1664.8817784401,-1674.4996088831,-1683.982524891,-1549.7288568681
CCC12CCC(CC1)C2,0.0624,90.89,-0.28,0.0754,0.3553,1217.2471,0.2325,34.819,-2363.938099602,-2380.8275043371,-2395.054388385,-2195.360316788
CC1=CC(=NO)CN1C,2.9857,88.26,-0.1768,-0.0074,0.1694,1373.2763,0.158234,34.854,-1800.382934355,-1811.3210437341,-1821.989951752,-1671.861561047
O=CC1(COC1=O)C#C,3.3503,65.49,-0.2704,-0.0603,0.2102,1024.5673,0.086483,29.397,-1427.3859371741,-1433.683617498,-1440.7945494861,-1338.799236626
CC1OC2C(C=O)C12,3.4156,65.95,-0.2347,-0.0227,0.2119,918.5889,0.129255,27.659,-1563.4029054871,-1572.934139688,-1581.8246872,-1456.42328864
COC1COC1C=O,2.2218,61.18,-0.2486,-0.0367,0.2119,937.192,0.128232,28.536,-1515.4354900181,-1524.460951965,-1533.351499477,-1409.0501241941
CCCC(OC=O)C=O,5.3394,74.87,-0.2711,-0.0465,0.2247,1623.6813,0.155472,35.181,-1831.9667173431,-1842.373954108,-1853.042862126,-1705.088162597
Cc1cnc(o1)C2CC2,1.4822,81.59,-0.2148,0.0143,0.2291,1356.0345,0.148467,30.569,-1823.343488665,-1834.139153501,-1844.214438005,-1701.616782809
CC#CC1(CC1C)C#N,4.5922,87.41,-0.2474,0.0173,0.2647,1426.9159,0.145287,35.485,-1843.2719194871,-1852.8790822771,-1862.95499429,-1723.6040706601
COC1CCCC2OC12,2.6705,78.61,-0.2505,0.0785,0.329,1253.7226,0.183559,32.696,-1979.2694350211,-1992.5431328981,-2004.398032926,-1837.350117054
c1conc1CNC=O,1.6729,67.24,-0.2629,-0.0138,0.249,1250.2923,0.113764,28.113,-1525.030102628,-1533.37471731,-1541.671641308,-1422.8597147571
CCC1(NC1CO)C#C,1.5708,82.73,-0.2416,0.0312,0.2728,1431.4091,0.168919,37.472,-1887.8884368961,-1899.248859832,-1910.510763855,-1753.898322653
CC1CC(O)CCCO1,1.177,81.73,-0.2426,0.0776,0.3203,1312.123,0.206609,36.386,-2118.0449328981,-2132.645184801,-2145.686076839,-1962.862584707
Cc1c(cno1)C(=O)N,2.408,69.41,-0.26,-0.0297,0.2303,1133.9741,0.112653,30.347,-1539.543758289,-1547.567088363,-1555.8640123611,-1437.3426224771
CN=c1[nH]c(n[nH]1)CO,1.7558,74.4,-0.1931,0.0101,0.2032,1426.5863,0.136347,33.006,-1592.327305333,-1601.579925538,-1611.062841546,-1476.912712508
CC(C)OCC1OC1C,1.604,83.61,-0.2448,0.0888,0.3336,1676.0603,0.202461,38.978,-2100.0511123231,-2113.706335672,-2126.74722771,-1946.962761665
O=CCC(CC#N)C=O,2.8001,70.89,-0.2609,-0.055,0.2059,1503.2554,0.120765,32.542,-1642.6008163771,-1650.7458831971,-1659.6358032,-1535.325015282
CC1CC(C)=CC2CC12,0.2569,92.05,-0.2127,0.0294,0.2421,1266.8962,0.206915,35.428,-2227.090309373,-2241.9503500021,-2254.99124204,-2072.0692309951
Cc1c(c(n[nH]1)N)CO,3.0774,75.91,-0.1955,0.0304,0.2258,1200.833,0.148944,34.351,-1718.4635169321,-1728.6021798451,-1738.6780918581,-1596.367835784
C1COC(=NCC#N)N1,6.4913,72.22,-0.2428,0.0311,0.2739,1284.1195,0.126274,29.367,-1594.294546048,-1603.305575288,-1612.195495291,-1485.660187968
Cn1ccc(c1N)OC,0.359,80.91,-0.1727,0.0509,0.2237,1292.6799,0.15918,35.047,-1823.016556476,-1833.713702399,-1844.382610417,-1695.230623716
COC1C(C)C1OC,1.4815,72.44,-0.2273,0.074,0.3013,1057.8562,0.174487,33.812,-1809.8702429261,-1821.5921110461,-1832.854642578,-1677.645939009
C1CC1(CO)CO,3.1439,60.42,-0.2469,0.0584,0.3053,770.5037,0.148,28.754,-1547.2094082331,-1557.452865149,-1566.936408666,-1435.792675247
CC1C2CC3OC2OC13,2.3073,72.49,-0.252,0.0865,0.3386,915.9079,0.163014,27.481,-1854.8224776501,-1867.6544091911,-1878.3226897001,-1724.5120761831
CC(C)NC(=O)N(C)C,3.4871,85.19,-0.2255,0.0657,0.2912,1584.9212,0.203682,40.631,-2092.7751454681,-2105.9534619771,-2118.994354015,-1939.496659583
CC1CNC1(CO)C#N,4.4339,75.82,-0.2564,0.0155,0.2719,1168.3561,0.159433,34.432,-1805.394848738,-1816.366216094,-1827.035124112,-1677.216722853
c1c(ncn1C=O)C#N,4.5689,71.17,-0.274,-0.0835,0.1904,1279.9768,0.079073,25.562,-1368.272706847,-1374.407234831,-1380.924543305,-1285.070033519
CC(C)CC#CC1CN1,1.8756,94.38,-0.2281,0.0376,0.2657,2138.3995,0.192869,37.801,-2075.091314339,-2087.9765841451,-2100.424480178,-1930.3023977151
CC1C2CN3C2C(=O)C13,3.5827,75.21,-0.2424,-0.0187,0.2237,986.2444,0.149273,28.594,-1773.253210249,-1784.7974933221,-1794.873405335,-1650.036798027
CN(CC#N)CC1CC1,4.2441,84.61,-0.2349,0.0236,0.2585,1716.1456,0.181823,35.66,-1978.708441975,-1991.200891147,-2003.055791175,-1837.928052843
OC1(C#N)C2CC1C2=O,4.6243,66.6,-0.2626,-0.026,0.2365,978.3431,0.100111,28.907,-1476.963540737,-1484.651781005,-1492.355708998,-1380.620828949
CCCC12CC1(C)CC2,0.2543,94.19,-0.234,0.0861,0.3201,1580.9373,0.228204,38.607,-2335.062017949,-2350.8877949291,-2365.114678977,-2168.0385749281
CC1=CC2CC2CC=C1,0.3577,91.84,-0.2013,-0.0143,0.187,1172.4687,0.184536,32.868,-2094.0954244041,-2107.5900054491,-2119.444905477,-1952.1334358251
NC1(CCC2NC12)C#N,4.1921,74.84,-0.2449,0.0257,0.2706,1039.3342,0.150293,31.426,-1749.827044261,-1760.7908815091,-1770.866793522,-1626.86100813
CC1CC(C#C)C(=O)C1,3.0942,82.21,-0.237,-0.0195,0.2175,1325.0918,0.157653,34.308,-1916.9345734881,-1928.1149013411,-1938.783809359,-1789.0520043421
O=C1CCOC1CC#N,4.5228,69.44,-0.2654,-0.0493,0.216,1252.5517,0.124093,29.78,-1646.7850463891,-1655.7647001791,-1664.654620182,-1538.376591549
CC1C(O)C1C(O)C=O,3.6078,72.75,-0.2537,-0.0289,0.2248,1303.7742,0.156392,35.816,-1802.0031625931,-1812.6413226701,-1823.3102306881,-1674.513414081
COC1CC2CC1C2O,1.9204,78.65,-0.2443,0.0771,0.3215,1229.5781,0.183431,33.2,-1970.0287374871,-1983.3676963001,-1995.222596328,-1827.7824873311
C1C2C1C1OC2CC=C1,1.4007,77.28,-0.2327,0.0198,0.2525,880.952,0.163126,27.758,-1907.5683741541,-1920.4605465591,-1931.129454577,-1777.2874656101
CCOC(C)(C)C1CC1,0.9374,89.7,-0.2433,0.083,0.3262,1521.0923,0.225937,41.229,-2281.0429056841,-2296.285099294,-2310.511983342,-2114.934998294
CNC(=O)NCC1CN1,3.915,77.39,-0.2298,0.0544,0.2842,1529.1391,0.171762,35.474,-1833.089330944,-1844.567725572,-1855.829629595,-1698.699493468
c1c(oc(=O)[nH]1)NC=O,2.0815,63.87,-0.2086,-0.016,0.1926,1244.409,0.089905,27.947,-1385.689846651,-1392.384112663,-1399.494417142,-1295.977394957
CCC1(NC1C)C#N,3.1218,73.44,-0.2667,0.0189,0.2856,1039.5861,0.153084,32.135,-1715.800368736,-1726.190035249,-1736.266574771,-1596.310732465
COCC(C)C(C)=O,1.6588,72.5,-0.2409,-0.0113,0.2296,1323.2874,0.173424,35.09,-1846.2896102681,-1857.5791246871,-1868.841656219,-1715.223060456
NC1=NC(C#N)C2OC12,6.286,67.48,-0.2571,-0.0106,0.2465,1056.7886,0.102351,28.099,-1451.300932673,-1459.088319363,-1466.791619847,-1354.616855989
CCC1(CC=O)CC1O,3.6102,79.29,-0.2436,-0.0204,0.2233,1385.4461,0.179302,37.498,-1982.8518839021,-1994.981005363,-2006.835905391,-1842.7410468731
O=CC1COCO1,2.3665,49.95,-0.254,-0.0337,0.2202,658.9679,0.101662,21.841,-1256.7549449121,-1264.237362228,-1271.349549234,-1171.660331949
CC12CC(CO1)C1NC21,2.7086,77.25,-0.2292,0.0742,0.3034,934.4482,0.173569,30.122,-1910.6870938841,-1924.0386028771,-1935.3005069,-1773.7709051741
Cc1c(ocn1)N(=O)=O,3.0531,66.11,-0.2814,-0.0954,0.186,1041.1891,0.088794,26.512,-1306.648185502,-1313.376964509,-1320.487896497,-1217.4534287331
CCC1(CC(C1)(C)C)O,1.3382,89.1,-0.2494,0.0678,0.3172,1433.736,0.226212,41.508,-2293.9281754901,-2309.416352628,-2323.643236676,-2126.490576529
CC1CC(C)O1,1.5588,56.92,-0.2399,0.0942,0.3341,627.2141,0.14242,24.277,-1460.324512093,-1470.35398844,-1479.24579097,-1357.402995949
C#Cc1nc[nH]c(=O)n1,4.051,73.07,-0.2695,-0.0854,0.1841,1104.987,0.078793,26.32,-1345.125782364,-1351.3067460141,-1357.824681997,-1261.783802038
CC(=O)OCC#CC=O,3.3459,75.32,-0.2746,-0.0695,0.205,2130.2833,0.108457,32.499,-1565.6387200541,-1572.58147963,-1580.878403628,-1466.5795218051
C#CCC1C2C3CN1C23,2.1359,80.31,-0.2259,0.054,0.2799,1156.3377,0.147769,30.277,-1777.7675099951,-1788.9610155371,-1799.036300041,-1655.5889976591
CCCC1C2NC1C2=O,2.0282,81.13,-0.2475,0.0024,0.25,1565.3221,0.170966,32.796,-1893.805846766,-1906.056077464,-1917.317981487,-1758.948515085
NC=[NH+]C1=NOC([O-])=C1,15.4718,83.74,-0.1574,-0.076,0.0814,1434.6831,0.100759,30.409,-1380.612043823,-1387.841575012,-1395.545503005,-1284.414286614
OCC1C(O)CC1O,4.4626,63.59,-0.2435,0.0572,0.3007,981.3363,0.153082,32.185,-1644.245517466,-1654.824064188,-1664.899976201,-1524.222498545
C#CC12CN3CC3C1O2,0.9491,75.11,-0.2336,0.0144,0.2481,1050.0985,0.124253,29.004,-1624.647783887,-1634.318325086,-1643.208245089,-1514.875124481
NC(=O)C1(CC=O)CN1,2.1797,69.66,-0.2554,-0.0472,0.2082,1140.746,0.135955,32.426,-1650.954216185,-1660.5274934891,-1670.010409497,-1535.449889573
CC1CC2(O)CCC1C2,1.3118,83.62,-0.25,0.0763,0.3263,1117.3832,0.208211,34.539,-2181.9849624531,-2197.1807203971,-2210.221612435,-2026.2309535631
c1c2n(c(c1N)O)CC2,1.4672,78.35,-0.1681,0.0434,0.2116,1124.279,0.137443,31.431,-1680.511772612,-1690.428924848,-1699.911840856,-1564.427000175
CC1=CCC(CC1)C=O,2.9165,86.42,-0.2369,-0.0186,0.2183,1485.8793,0.182439,34.134,-2062.7344071111,-2075.6441497681,-2087.499049796,-1921.6948567621
C1C23CCCC12C1NC31,1.7499,80.98,-0.1919,0.0796,0.2715,985.8606,0.1738,29.675,-1926.6653555511,-1940.1304436731,-1951.391720187,-1789.9129466901
CCC#CC(=O)CC,3.5498,79.98,-0.2517,-0.0422,0.2095,1650.9158,0.150747,33.437,-1765.265648188,-1774.9882726341,-1785.064184647,-1649.383561158
C1C=CC=CC(=C1)CO,1.3764,87.33,-0.2112,-0.0255,0.1857,1273.5313,0.160365,32.412,-1920.8201092161,-1932.393257703,-1943.062165721,-1792.3131686151
NC(C#N)C1NCC1O,4.0555,72.54,-0.2467,0.0261,0.2727,1234.0365,0.148564,33.688,-1684.328909859,-1694.552286487,-1704.627570991,-1562.378810799
CC(O)(CC=O)C#C,2.9973,67.41,-0.2477,-0.0268,0.2208,1078.5293,0.125656,33.39,-1568.198956774,-1576.558004163,-1585.448551675,-1462.50385085
OC1CNC1=O,2.5208,43.41,-0.2475,0.0204,0.2679,495.5449,0.08494,20.351,-1055.505906013,-1061.565760426,-1067.492582931,-984.990209647
COC12COC3C1NC23,1.0925,71.06,-0.2364,0.069,0.3054,988.0021,0.148687,29.108,-1695.098219317,-1706.44169951,-1716.517611523,-1571.986601098
Cc1c(cno1)N,3.9418,56.56,-0.2104,-0.0001,0.2104,676.7214,0.102362,24.068,-1260.403282238,-1267.704976962,-1274.817163968,-1174.833017453
Cn1c(=O)[nH]c(n1)O,2.9399,56.25,-0.2097,0.0433,0.2529,879.4945,0.09665,26.425,-1282.207337461,-1289.140684402,-1296.252243899,-1194.202337756
c1c(c(on1)N)N2CC2,3.4435,73.19,-0.2056,0.0109,0.2164,1146.4448,0.125289,29.682,-1549.404434715,-1558.676507699,-1567.5664277021,-1439.970630169
CC12C3C1C1C3OC21,1.7497,66.43,-0.2401,0.085,0.3251,714.3088,0.131398,24.459,-1586.225407817,-1596.7204958421,-1605.611043354,-1478.090546901
COC(=O)C1C2COC12,2.449,70.04,-0.2409,0.01,0.2509,1231.6411,0.135284,30.164,-1672.3654507741,-1682.21357702,-1691.6964930281,-1557.205626603
CC(C)C1OC1CC#N,2.3266,79.12,-0.2806,0.0246,0.3052,1422.7016,0.168913,35.833,-1928.9865113421,-1940.493771384,-1951.755675407,-1795.214770231
OC12CC1C1OC21,0.9706,52.35,-0.2323,0.0608,0.2932,584.469,0.100856,22.833,-1252.100710659,-1260.0732125041,-1267.184772001,-1165.795632835
CN(C=O)c1ncco1,2.6984,71.16,-0.2285,-0.0199,0.2086,1195.5711,0.113498,28.494,-1547.940456218,-1556.209142311,-1564.506066309,-1445.509024603
C1CC23CC4OC2CC134,1.8747,77.48,-0.2251,0.0719,0.2971,860.4942,0.162111,27.469,-1851.7614887481,-1864.7804179711,-1875.449325989,-1721.2810323421
CC(O)CC1CC1CO,2.5209,82.94,-0.2529,0.0706,0.3235,1816.5147,0.203391,39.675,-2098.8237047191,-2112.373506556,-2125.414398594,-1945.820695285
CC1(C#C)C2C3OC1C23,1.3364,76.78,-0.232,0.0486,0.2806,989.026,0.134298,30.989,-1721.5251333431,-1731.7717278041,-1741.254643812,-1605.5953556291
OC1CC11CN=CO1,2.9387,61.54,-0.236,0.0238,0.2597,860.6149,0.119202,26.44,-1466.6993760241,-1475.60623877,-1483.903790277,-1365.764553374
OCC#CC(CO)C#N,1.8349,74.73,-0.2746,0.0051,0.2797,1843.3746,0.122293,34.548,-1602.6937540131,-1610.489925829,-1619.379845832,-1496.3460387291
N=C1ON=CC=C1C#N,4.1944,72.95,-0.266,-0.1174,0.1485,1044.9825,0.078271,26.082,-1320.248815568,-1326.4253866551,-1332.943322638,-1236.977743759
CC12OC(C3CC13)C2=O,2.3889,71.68,-0.2436,-0.0059,0.2377,944.7069,0.135863,29.352,-1720.5989300591,-1731.053857508,-1740.536773516,-1604.316492287
CCC1C(O)CCC1O,2.9072,80.84,-0.2445,0.056,0.3004,1243.2135,0.206462,37.036,-2124.0709018251,-2138.44399547,-2151.484887508,-1969.516690143
CC(C)C1C2CC1OC2,1.7403,84.92,-0.232,0.0823,0.3143,1282.3888,0.206644,34.537,-2152.2604886321,-2167.2184206651,-2180.259312703,-1997.2193299661
CC1C=CC2N1CC2=O,2.5504,78.16,-0.2309,-0.0264,0.2045,1123.8453,0.147869,30.168,-1802.904265517,-1814.0155673801,-1824.091479393,-1680.3417176731
CC(NC=O)C(=O)C#C,2.7661,74.17,-0.2552,-0.0764,0.1789,1371.4149,0.121309,33.876,-1629.273152726,-1637.419474564,-1646.309394567,-1521.639043992
CC1COC1CC(C)=O,3.4991,79.59,-0.237,-0.0077,0.2293,1434.078,0.180334,35.636,-1991.4336969861,-2003.778054034,-2015.632954062,-1851.530565436
CC1C(CO)CC1=O,2.8232,68.3,-0.2364,-0.015,0.2214,1048.2188,0.15202,31.582,-1714.786941701,-1725.302737523,-1735.379277045,-1595.3989618881
OCC1=CC(=O)C(=N)N1,6.1881,72.88,-0.2282,-0.0731,0.1551,1270.3603,0.112173,30.952,-1534.7502170381,-1542.5068557871,-1550.803779785,-1434.432235735
CCC(C)(C)C(=O)CO,3.6866,82.19,-0.2363,-0.0073,0.2291,1477.7224,0.201692,41.425,-2120.8109925701,-2134.0752778121,-2147.11616985,-1967.6410657421
CN=C1OCC1O,0.7173,56.55,-0.2558,0.0172,0.273,779.0213,0.112496,25.46,-1314.192726209,-1321.893516657,-1329.598072159,-1222.848123606
Cc1c([nH]c(n1)C)C#N,3.9883,81.65,-0.2344,-0.0256,0.2088,1254.8237,0.124808,31.432,-1678.171791551,-1686.7492120721,-1695.639132075,-1570.0865038461
Cn1c(=O)c(=O)onn1,4.2114,60.68,-0.2965,-0.0914,0.2051,990.6523,0.075516,27.257,-1206.252393083,-1211.976530181,-1218.494466164,-1123.164553902
c1cncc2c1[nH]nc2,2.16,75.93,-0.2376,-0.0386,0.1991,953.4611,0.106591,23.909,-1546.419374402,-1555.135474412,-1562.839402405,-1448.851765046
CN1C2C3C1C(=O)C23O,1.783,68.85,-0.2145,0.0022,0.2167,951.7368,0.123062,30.107,-1585.014315447,-1594.3654545651,-1603.255374568,-1475.2742865091
CC1(C)CC2NC2C1=O,3.2432,78.31,-0.2291,-0.0178,0.2113,1053.1023,0.171193,33.608,-1933.766247395,-1946.1457449471,-1957.40764897,-1798.0454633301
CC1=C(CCC1O)C#C,0.9105,88.44,-0.2245,-0.0187,0.2058,1285.1356,0.157865,35.319,-1909.454666208,-1920.4178759471,-1931.086783965,-1781.6160226921
Cc1cccnc1C=O,3.4688,81.13,-0.2505,-0.0694,0.1812,1115.8404,0.125512,28.818,-1725.4815775881,-1734.854052012,-1743.743972015,-1616.244183359
CC#CC1C=CNC1=O,3.063,79.56,-0.2204,-0.0051,0.2154,1383.7135,0.123587,31.687,-1686.754232144,-1695.3197299941,-1704.209649997,-1579.4966288101
C(#CC(F)(F)F)C#N,1.7366,49.25,-0.3307,-0.0819,0.2488,1172.2076,0.033003,23.497,-922.371086537,-925.0731402911,-929.219719763,-868.810055842
CC(NCC#N)C1CO1,4.606,76.6,-0.2457,0.0224,0.2681,1520.289,0.158279,34.292,-1798.90515066,-1809.736583509,-1820.405491527,-1671.254132335
CC12C3OC4C(OC13)C24,2.0241,68.93,-0.2017,0.0836,0.2853,861.3128,0.13772,26.932,-1715.2174128751,-1726.260943766,-1735.743859774,-1598.2315375141
COC1COC(=O)OC1,5.612,65.76,-0.2785,0.0389,0.3174,1318.1912,0.135709,30.434,-1650.7960839171,-1660.404501725,-1669.8874177331,-1535.890400891
ON=C1CC(C1)C#C,0.3517,72.32,-0.2474,0.0018,0.2491,1169.3727,0.116724,29.716,-1470.614404675,-1478.9019160381,-1487.199467545,-1370.758897505
O=CCCC#CC1CN1,1.1343,85.05,-0.2364,-0.0306,0.2058,2305.7985,0.145831,33.447,-1770.3095655301,-1780.0867832591,-1790.162067763,-1651.2685981941
CC1(C)CC2CN2C1=O,3.6308,77.98,-0.2429,-0.0049,0.238,1056.5271,0.170934,33.364,-1937.5520091921,-1949.9082889111,-1961.170192934,-1802.0100651921
OCC1=CNC=NC1=N,4.4823,76.1,-0.2058,-0.012,0.1938,1152.4394,0.126762,30.197,-1598.197652028,-1607.3203778701,-1616.210297873,-1488.7098817081
CC(=O)C1=CCCC1O,3.7754,79.66,-0.2486,-0.0583,0.1904,1242.4293,0.158842,33.244,-1887.8024681631,-1899.051194497,-1909.720102515,-1759.684583142
CC12C3C(N)C1N=CN23,2.129,74.73,-0.2391,-0.0034,0.2357,962.2903,0.149465,30.244,-1724.184516485,-1735.410024986,-1745.485936999,-1600.7767140181
CC1(CO)C2CC3C2N13,2.75,77.36,-0.245,0.0858,0.3307,1046.9851,0.171602,32.146,-1882.7353329881,-1895.51016121,-1906.771437724,-1746.5878428031
C#CCNC1COC1,1.7228,69.21,-0.2341,0.0362,0.2703,1109.4354,0.141475,29.842,-1602.364311788,-1612.24632352,-1621.729239528,-1489.676873077
O=C1NC2C1NCC2=O,0.7915,65.37,-0.2324,-0.0421,0.1903,993.8724,0.114326,27.609,-1530.699646443,-1539.4207665251,-1547.717690523,-1427.542814424
C1C=CC2COCC=C12,1.4002,82.73,-0.2299,0.0197,0.2496,1106.2795,0.162124,29.002,-1922.3725664821,-1934.7646142141,-1945.432894723,-1792.835256103
CC12COCC1N=CO2,2.2611,70.6,-0.2531,0.0211,0.2741,944.7107,0.149652,28.944,-1767.5290731511,-1778.8838485061,-1788.959760519,-1644.2668527721
C1C=CC23C1C1C2OC31,2.0365,77.0,-0.2258,0.0046,0.2303,924.9188,0.137306,26.326,-1714.9475840051,-1726.1919177761,-1735.674833784,-1598.0119093641
CCC(O)C(C)C1CC1,1.3032,89.26,-0.2546,0.0693,0.3239,1616.5287,0.226721,41.136,-2284.656730015,-2299.8700582111,-2314.096942259,-2118.472266527
C1NC1C1=NNC=N1,1.9053,63.26,-0.2434,0.0065,0.2499,916.9796,0.11088,23.579,-1362.138806372,-1370.528601702,-1378.233157204,-1267.48660383
O=C1OCOC1C#C,2.7539,55.59,-0.2752,-0.0124,0.2628,813.7372,0.083264,24.652,-1278.4153005741,-1284.732433677,-1291.250997169,-1197.693170323
N=C1NC(=O)C2CC1N2,2.0251,71.38,-0.2462,-0.0151,0.2312,969.211,0.128303,27.323,-1589.50539736,-1599.445767429,-1608.335059923,-1478.956509321
CC12CC1C1OC=NC21,1.8051,74.45,-0.2444,0.0208,0.2652,982.0262,0.149504,28.739,-1792.9557378311,-1804.4491926751,-1814.525104688,-1669.7399531181
CCC(CC)OC(=O)N,2.3219,78.96,-0.2653,0.0602,0.3255,1415.774,0.19214,39.407,-2040.5990271361,-2053.1523446811,-2065.6002407141,-1894.9096350971
Cc1cnc(cn1)F,1.7943,62.96,-0.2623,-0.0557,0.2066,911.5635,0.096076,24.076,-1370.293285827,-1377.688479392,-1384.800038889,-1282.667929067
Cc1cncc(n1)C#C,0.5948,86.2,-0.2501,-0.0602,0.1898,1206.5601,0.112627,29.552,-1629.554276758,-1637.827355414,-1646.124279412,-1527.484917836
C1C=CN(C1=O)CC#N,3.853,72.15,-0.2317,-0.019,0.2126,1180.3708,0.113078,28.949,-1597.43711112,-1605.720857429,-1614.017781427,-1495.41042281
C1OC2CC=CC22OC12,1.8359,73.28,-0.2394,-0.0002,0.2391,952.6188,0.137618,27.231,-1730.115731553,-1740.9126514071,-1750.394939906,-1613.7899956601
C1COCC2(CO1)CO2,1.5579,71.74,-0.2485,0.0726,0.3211,1079.7341,0.160021,30.695,-1787.5409626701,-1799.424728112,-1810.09363613,-1658.294188958
C1c2c(noc2N)CO1,3.6167,68.71,-0.2192,0.004,0.2232,1060.8849,0.114557,27.797,-1501.9603617521,-1510.62751606,-1518.924440058,-1398.750818977
O=CC1C2C3CC3C12,3.1043,68.4,-0.2203,-0.0248,0.1954,849.837,0.129924,26.283,-1589.1565023561,-1599.0968724251,-1607.987419937,-1482.2390089001
OC1C2CC3(CO3)C12O,1.4635,67.84,-0.2452,0.0622,0.3074,990.7293,0.133938,32.448,-1643.7140173431,-1653.4454269151,-1662.928342923,-1527.9718648201
CC(C)C1OCC1(C)C,1.6514,88.73,-0.2395,0.0701,0.3096,1353.3927,0.226557,40.569,-2288.9281837781,-2304.3705527591,-2318.597436807,-2121.704565386
O=C1NC=CC2CCC12,2.9644,77.97,-0.2145,-0.0073,0.2073,1037.3181,0.150954,29.094,-1826.627243262,-1838.004608941,-1848.080520954,-1703.803024165
O=C1OC2CC3(CC3)C12,4.1287,71.99,-0.2646,0.0091,0.2737,1039.3233,0.136548,28.558,-1733.704455524,-1744.2246439091,-1753.707559917,-1617.648548501
COC(CC(C)=O)C=O,1.4407,73.57,-0.2462,-0.0314,0.2148,1441.8194,0.153868,36.453,-1822.1223561511,-1832.1643826781,-1842.8332906961,-1696.051405488
C1CC23CC4CC(C12)C34,0.1044,85.54,-0.2463,0.0934,0.3397,972.567,0.18573,29.015,-2054.656483754,-2069.1456665641,-2081.000566592,-1911.420024396
C1CC(C1)C(=O)CCO,1.189,79.84,-0.2409,-0.0113,0.2297,1730.5753,0.181224,35.425,-1989.453906091,-2001.8239910081,-2013.678891036,-1849.604740315
C(COC(C=O)C=O)O,2.5806,67.68,-0.2551,-0.0632,0.192,1400.6902,0.131791,33.453,-1629.7952402141,-1638.767363896,-1648.250279904,-1516.0134258071
CC12CC3C=CC1CC23,0.2949,86.11,-0.2258,0.0216,0.2474,956.3133,0.185046,30.786,-2076.813826544,-2091.0043150701,-2102.859215098,-1933.7624823411
N=C1NC(C#N)C1C#C,3.2759,74.47,-0.2613,-0.0017,0.2596,1117.8129,0.099947,30.855,-1478.193458377,-1485.298115275,-1493.001415759,-1382.751849513
CC1CN=C2OCCC12,3.8411,78.88,-0.2408,0.033,0.2737,1090.8629,0.174144,30.345,-1944.574462411,-1957.53942586,-1968.800702374,-1808.40563692
CC12C3C=C4CC(C14)N23,0.859,81.57,-0.2077,-0.0311,0.1767,894.4806,0.148522,28.433,-1782.609996948,-1794.3795557521,-1804.455467765,-1659.1444636531
CCCC#CCNC=O,3.9355,87.65,-0.2452,0.0266,0.2718,2510.0403,0.169152,36.786,-1929.7652500111,-1940.6701014131,-1951.932005436,-1798.5123300261
CC1CCC(CCO)O1,1.3928,82.7,-0.2484,0.0805,0.3289,1684.827,0.205493,36.839,-2120.6861182791,-2134.7310247171,-2147.7719167551,-1967.3040934091
CC(C)CC(C)(C)C,0.0861,88.38,-0.2949,0.0729,0.3679,1311.6252,0.243923,41.242,-2329.165315876,-2345.4592145701,-2360.279094623,-2157.741779747
CC1NC(C=O)C11CN1,4.1516,76.69,-0.2364,-0.0248,0.2116,1204.1799,0.15825,33.281,-1786.324222719,-1797.5365535311,-1808.205461549,-1658.012437417
CCc1nc(cn1C)N,2.9381,84.06,-0.1758,0.0389,0.2146,1324.735,0.171813,35.524,-1907.785492268,-1919.406331439,-1930.668235462,-1773.190459349
Cn1ccc(=O)nc1,7.8031,67.68,-0.2288,-0.0273,0.2015,914.4672,0.109196,25.026,-1447.528976074,-1455.6018793591,-1463.305807352,-1353.425843907
O=C1OCCCC2CC12,4.4224,75.94,-0.2548,0.0043,0.2591,1087.1208,0.161548,30.285,-1878.1275344011,-1890.1060537021,-1900.77496172,-1749.213340459
CC(=O)C1OC2CNC12,4.6979,71.39,-0.2284,-0.0059,0.2225,1064.3687,0.146693,31.087,-1725.5920191721,-1736.272222352,-1746.348134365,-1603.715338665
CN=COCC1NC1C,3.4453,84.28,-0.2373,0.034,0.2714,1785.0846,0.18092,36.357,-1919.671767746,-1931.831009639,-1943.685282158,-1779.491277218
c1c2c(co1)OCC2,2.0987,62.88,-0.2061,0.02,0.2261,797.6458,0.110086,22.949,-1470.4719601321,-1479.1981002861,-1486.902655788,-1375.726886258
c1cnc([nH]1)C=O,5.8712,57.43,-0.2477,-0.0592,0.1885,681.5642,0.080405,19.949,-1166.716816047,-1172.995671101,-1178.921866097,-1093.6973587711
Cc1cc(oc1N)N,1.855,69.54,-0.1748,0.0455,0.2204,988.2302,0.130878,30.899,-1558.2548216511,-1567.239495513,-1576.130043025,-1451.147820477
CC1COC1(C)CC#N,5.4323,79.08,-0.2594,0.0287,0.2881,1301.5362,0.169237,35.377,-1931.512235067,-1943.183274958,-1954.445178981,-1797.225936576
C#Cc1c(nc(o1)N)N,1.2826,78.7,-0.1794,0.0061,0.1855,1177.6911,0.101152,32.202,-1459.589699054,-1466.705651114,-1474.409579107,-1363.324170873
C1=CC(=O)N(C1=O)C=O,4.3354,63.6,-0.2736,-0.1145,0.159,1006.469,0.07756,26.043,-1377.7688005441,-1383.841205137,-1390.35914112,-1294.713591831
CC1(CCO1)C1CO1,2.4049,66.96,-0.2428,0.0782,0.321,905.0814,0.152681,29.501,-1687.2016460611,-1698.1705033811,-1708.247042903,-1567.309149012
COCC(=O)CC1CN1,3.1661,77.07,-0.2441,-0.0177,0.2264,1636.3831,0.168618,35.006,-1853.5511444161,-1864.938550239,-1876.200454262,-1720.452092953
COC(=O)NC(C)C#C,2.0116,76.35,-0.2542,0.0364,0.2906,1565.2698,0.144624,36.494,-1755.28072498,-1764.619313918,-1774.695225931,-1635.600325973
CC1N=C(N)OCC1=O,3.3071,70.79,-0.2262,-0.0222,0.2039,1162.7263,0.13582,32.388,-1663.003644003,-1672.624611991,-1682.107527999,-1547.434056455
OC1C(O)C11CC2OC12,0.6523,68.01,-0.2402,0.0511,0.2913,1093.97,0.134486,31.397,-1636.5158616041,-1646.510197447,-1655.993113455,-1520.591731471
CC1CN(C)CC(=O)C1,3.111,83.68,-0.2177,-0.0121,0.2056,1333.0462,0.194188,35.312,-2068.098354043,-2081.8244859091,-2094.272381942,-1919.714438358
CC1C2CN1C2C(N)=O,4.2221,77.04,-0.2274,0.0163,0.2437,1206.4748,0.159459,33.201,-1781.087032605,-1792.3577217541,-1803.026629772,-1652.858078491
CC1OCC2OC2CO1,3.1214,72.02,-0.2601,0.0795,0.3396,1111.0847,0.159417,31.063,-1797.9808299031,-1809.788666756,-1820.457574774,-1668.669422764
OCC(O)C1OCCO1,2.4781,68.06,-0.2497,0.0618,0.3115,1358.1792,0.158686,33.428,-1750.3729770911,-1761.413370437,-1772.082278455,-1622.3692987081
CC(C)C1=CC2CC2C1,0.2194,91.68,-0.2156,0.0287,0.2442,1363.4578,0.206379,35.587,-2221.9240277761,-2236.6729993121,-2249.71389135,-2067.3798562381
OCC(O)C#CC=O,1.0451,66.59,-0.2754,-0.0739,0.2015,1484.8941,0.104458,30.175,-1386.3989318211,-1393.194226782,-1400.8987822841,-1294.348381593
CC1(O)CCC1CC#C,1.8865,84.59,-0.2499,0.0562,0.3061,1400.3208,0.179815,37.912,-2014.3283628511,-2026.753041051,-2038.607941079,-1873.414941811
C(=O)C#CC(=O)N,3.6824,55.99,-0.2777,-0.0821,0.1956,1048.1109,0.064778,24.38,-1075.111797209,-1079.203155889,-1084.535727371,-1011.024930548
CC1OC(=N)C1CCO,2.5019,76.51,-0.2611,0.026,0.2871,1456.5581,0.170106,35.205,-1875.785670813,-1887.442905506,-1898.704809529,-1741.36885045
CC1(C)CC2=CCCC12,0.4825,92.55,-0.2196,0.0274,0.247,1199.564,0.206301,35.316,-2213.6308688321,-2228.5775057031,-2241.618397741,-2058.4196552271
O=CCC(C=O)N1CC1,1.5239,73.84,-0.2509,-0.0381,0.2128,1291.7399,0.144499,32.885,-1733.8732554451,-1743.964227674,-1754.039512178,-1612.995569266
O=C(C#C)C1CC2CC12,2.9199,79.22,-0.2473,-0.0554,0.1919,1168.1689,0.134728,31.204,-1753.59900086,-1763.468462412,-1772.95137842,-1638.961891686
CC(C)OC12CC1CC2,0.8759,86.69,-0.2303,0.0893,0.3195,1410.8265,0.204175,36.835,-2145.581282836,-2159.958141535,-2172.999033573,-1991.573003984
OCC1CC(C1)C=O,3.1956,69.47,-0.2454,-0.0218,0.2236,1277.6353,0.152567,30.522,-1706.0783717991,-1716.68264639,-1726.759185912,-1586.9646134191
CC1COC1(C)C=O,3.6691,68.22,-0.2385,-0.0237,0.2148,935.4125,0.151064,31.383,-1707.9301508581,-1718.410806176,-1728.487345698,-1588.628767287
NC1=CC(=N)OCOC1,4.2418,77.51,-0.2125,-0.0147,0.1978,1152.922,0.13804,30.917,-1643.372652447,-1653.40463883,-1662.887554838,-1527.175555899
c1c2c([nH]c1N)OCO2,1.9605,69.46,-0.1613,0.0384,0.1997,1110.0587,0.114829,28.71,-1505.561635903,-1514.147214041,-1522.444138039,-1402.241651544
CN=C1C=CNN=C1O,4.0285,81.31,-0.1889,-0.0213,0.1676,1129.3384,0.12535,31.001,-1580.576571799,-1589.564383206,-1598.454303209,-1471.278309197
CCC(C)(OC)C=O,1.7348,71.78,-0.2413,-0.0283,0.2131,1054.3642,0.172927,35.642,-1840.1619848831,-1851.568843485,-1862.830747508,-1708.363132068
CC1OC2CCC12C=O,1.3623,76.24,-0.2522,-0.0345,0.2177,1104.1359,0.158122,32.017,-1850.4217570331,-1861.9472148361,-1872.616122854,-1721.8677532571
CCC1(CO)CCC1C,1.3872,88.46,-0.2606,0.0749,0.3355,1315.2221,0.22772,40.391,-2282.8388364421,-2298.3477213771,-2312.574605425,-2115.472773507
CC1(NC1C#N)C#N,1.3959,64.62,-0.3008,-0.028,0.2728,960.3563,0.095118,27.464,-1351.838873646,-1358.504901753,-1365.61646125,-1264.660303294
C#Cc1c(nn[nH]1)C#C,4.2358,80.01,-0.2407,-0.0513,0.1894,1096.1112,0.077114,28.358,-1337.318942895,-1343.21438995,-1349.732325933,-1254.4068062341
CC#CC1OC(C)C1C,1.7496,88.13,-0.2392,0.0334,0.2725,1541.9181,0.179956,37.096,-2017.981720249,-2030.006675216,-2041.861575244,-1879.13217631
CC1C(N1C)C(=O)C=O,2.6123,75.77,-0.2367,-0.0854,0.1513,1285.3906,0.144021,34.537,-1740.9076313351,-1750.7017918071,-1760.77770382,-1619.88310805
CC#CC1(O)CCOC1,2.9942,80.72,-0.2412,0.0393,0.2805,1464.1636,0.157746,34.745,-1846.8832337821,-1857.586654795,-1868.2549353041,-1720.478448331
C(C1CO1)C1CN=CO1,1.8898,72.31,-0.2495,0.022,0.2715,1416.6584,0.148477,29.505,-1743.4741431451,-1754.318753683,-1764.394038187,-1621.854113819
C1CC23OC4C(OC24)C13,0.5963,70.54,-0.236,0.0548,0.2907,837.7128,0.137807,25.94,-1676.8646903041,-1688.220093168,-1697.7030091761,-1559.530547448
C1CC11OCC2CC12,1.4522,71.68,-0.2275,0.0858,0.3133,841.5926,0.155285,27.216,-1748.648582359,-1760.4595567571,-1770.536096279,-1627.661709614
C1CC(=NO)C(=C1)CO,0.7287,79.98,-0.2135,-0.0181,0.1954,1258.8878,0.147083,33.463,-1732.5799593961,-1742.8322014381,-1752.907485942,-1611.0126408261
OC1C2NC2(C=O)C1O,2.0499,66.38,-0.2593,-0.0478,0.2116,1100.1798,0.1238,30.558,-1547.769146261,-1556.8994022111,-1565.789322214,-1438.2418428741
OC1CC1C1=NNN=C1,1.3399,70.87,-0.2394,-0.0006,0.2388,1163.4952,0.126604,28.74,-1567.877672166,-1577.299092292,-1586.189012295,-1458.2493398301
C#CCC#CC(=O)N,4.0946,69.82,-0.2557,-0.0219,0.2338,1455.0039,0.09266,30.679,-1377.792645886,-1383.556316051,-1390.667875548,-1293.93610818
CC12CC3CC1C2C3=O,3.3805,78.6,-0.2293,-0.0029,0.2263,995.7815,0.161615,29.616,-1937.6279377811,-1949.9754323741,-1960.644340392,-1808.0178363581
c1c2c(on1)C=CC2=O,2.2291,67.51,-0.2511,-0.109,0.1421,955.9628,0.079464,23.624,-1374.3488764941,-1381.152329072,-1387.670265055,-1290.563247305
OC1C2C1C1(O)C(O)C21,2.2084,68.24,-0.2063,0.0658,0.2722,1093.5586,0.133318,33.607,-1621.2730404851,-1630.9743296251,-1640.4572456331,-1505.294944578
CC1=CCN(C=N)C1=O,5.3624,79.62,-0.2376,-0.0352,0.2024,1198.9447,0.136157,31.208,-1722.340895043,-1731.971903175,-1741.454819183,-1607.0549415631
CC(OC=N)C1CCO1,3.5355,77.73,-0.2472,0.0225,0.2698,1338.5789,0.169762,33.936,-1862.1461351891,-1873.8968687231,-1885.158772746,-1727.97780839
C1CC23NC2CCC=C13,1.4781,85.29,-0.2191,0.0089,0.228,1048.1375,0.173896,30.357,-1963.446168077,-1976.6056593161,-1987.867563339,-1827.148703241
CCC1(CO)CCC1=O,3.1184,78.66,-0.2429,-0.028,0.2149,1206.4968,0.180937,36.271,-1994.2838428641,-2006.772526982,-2018.626799501,-1853.3497140271
C#CCC(=NO)C#C,0.6382,70.97,-0.2459,-0.0376,0.2084,1091.3741,0.091451,30.819,-1327.810926527,-1333.9554946551,-1341.067054152,-1241.734889488
CNC(=O)C(=O)C(=O)N,3.7205,65.46,-0.2474,-0.0968,0.1506,1285.9065,0.11132,32.826,-1507.4623606641,-1514.771585496,-1523.068509494,-1406.395761124
Cc1ncnc(n1)NC,2.4312,79.55,-0.2371,-0.0245,0.2127,1264.7499,0.137538,30.887,-1690.915871832,-1700.418868128,-1709.901156627,-1576.004541225
CCOC(C=O)C(C)C,1.9568,83.89,-0.2419,-0.0294,0.2125,1585.9492,0.201378,40.114,-2119.6664161541,-2132.918151216,-2145.959043254,-1966.9401381891
c1c(coc1N)CC#N,3.4388,72.9,-0.1996,0.0178,0.2173,1353.373,0.113432,30.39,-1589.880020233,-1597.974886333,-1606.271810331,-1487.944948237
CC1C2CC3OC1OC23,1.7655,72.34,-0.2525,0.0858,0.3384,891.7807,0.162524,27.86,-1863.6283114471,-1876.3654891291,-1887.034397147,-1733.3480304121
OC1COC2CCC12,1.0392,66.15,-0.243,0.0624,0.3054,842.8827,0.155478,27.733,-1703.8287520341,-1715.3316195131,-1725.408159035,-1583.2365824501
CC#CC12CC1N=CN2,3.0221,84.43,-0.218,0.0184,0.2364,1376.9408,0.136122,31.53,-1722.771366217,-1732.4638702311,-1741.946786239,-1608.4266762371
CC12C(C#N)C1N1CC21,3.8009,77.17,-0.2432,0.0136,0.2568,1044.6578,0.135873,30.461,-1692.0886861531,-1702.2574694981,-1711.740385506,-1576.0189739321
OC1C2NC2C1OC=N,4.5198,70.64,-0.2441,0.0276,0.2717,1167.6395,0.13623,30.529,-1600.1579901441,-1610.104635303,-1619.5875513111,-1484.3725395
CC1(O)CC2C3OC3C12,0.658,73.84,-0.2484,0.0707,0.3191,1007.612,0.15811,32.202,-1821.449666503,-1833.3654349041,-1844.0343429221,-1691.8910208181
C1CC(=O)CCC1C=O,0.2599,76.55,-0.2457,-0.0299,0.2158,1376.9786,0.159341,31.802,-1892.8168925821,-1904.2708143591,-1914.939722377,-1764.799409001
c1c(c(=O)[nH]cn1)N,0.9873,65.2,-0.2044,-0.0278,0.1766,805.6183,0.099044,24.892,-1348.026756471,-1355.554981944,-1362.666541441,-1259.415583072
C1CC23C=CC4C2CC134,0.3149,83.86,-0.2047,0.0028,0.2075,872.3773,0.161174,28.222,-1888.938259453,-1901.8643173441,-1912.533225362,-1758.7564973311
CC(C)CC#CC1CC1,0.3028,97.8,-0.2263,0.0555,0.2819,2134.0467,0.204022,38.803,-2199.2471075341,-2212.9569241661,-2225.997816204,-2047.3409838321
CC(C)CC1(CCC1)C,0.0927,95.79,-0.2742,0.0741,0.3484,1555.3665,0.250907,41.432,-2469.445580335,-2486.6757224571,-2502.088598515,-2289.243193296
CC(C[NH3+])C#CC([O-])=O,17.5494,81.18,-0.1736,-0.0485,0.1251,1561.079,0.14634,35.507,-1688.2483310731,-1697.8096857061,-1707.8855977191,-1567.7816632891
c1c[nH]cc1C(=O)N,5.2453,65.36,-0.221,-0.0004,0.2206,939.0039,0.109831,26.576,-1459.9272988961,-1467.970081749,-1475.674009742,-1365.631521466
CC12CC1OC(=O)C2,4.3188,64.13,-0.268,0.0103,0.2783,880.7075,0.130873,26.984,-1609.8279038341,-1619.668499972,-1628.559047484,-1502.27537127
c1c(=O)oc(c(n1)F)O,2.0755,60.88,-0.2345,-0.0872,0.1473,1028.5983,0.064291,26.197,-1217.535004903,-1222.898324326,-1228.822636795,-1140.6444446061
CCC1CCC1=NO,0.7493,75.64,-0.2408,0.0085,0.2493,1123.4515,0.16428,32.218,-1748.5607310991,-1759.9230365621,-1770.592572089,-1622.5581789171
CC1C2C(O)C2C1(C)C,1.367,85.25,-0.2433,0.0719,0.3152,1139.8836,0.204482,38.238,-2147.4675748901,-2161.8620038411,-2174.902895879,-1992.314092113
OC1C2OC2C=C1C=O,3.8784,69.01,-0.2623,-0.0822,0.1801,1042.4117,0.112297,28.267,-1552.3637671591,-1561.00393858,-1569.300862578,-1449.452918668
CC1=CCOC1(C)CO,2.6246,80.42,-0.2298,0.0182,0.248,1171.6204,0.180999,36.328,-1995.2269888911,-2007.79034658,-2019.645246608,-1853.864271407
CC1OCC11COCO1,1.1948,70.97,-0.2492,0.071,0.3202,1113.6102,0.159197,30.968,-1798.1201369011,-1809.7497611981,-1820.418669216,-1669.4393763071
CCn1cncc1OC,3.5116,78.19,-0.1965,0.0461,0.2426,1224.9917,0.160076,32.815,-1832.19450311,-1843.350358112,-1854.01926613,-1703.944841199
CC1CNC11COC1=O,3.2764,71.44,-0.2375,-0.0004,0.2371,1098.6312,0.14828,30.909,-1752.005755509,-1762.7782025121,-1772.853487016,-1629.6841711211
Cc1c(onc1O)N,2.7712,60.69,-0.2099,0.0259,0.2358,890.3838,0.107129,28.539,-1367.1212278321,-1374.616195328,-1382.3207508301,-1273.145479992
OCC(OC=O)C#C,3.0608,61.02,-0.278,-0.0086,0.2694,1060.9599,0.103908,29.897,-1392.9494982721,-1399.887237776,-1407.591793278,-1300.527462716
C#CC12CC(C1)OC2,1.2238,70.81,-0.2442,0.0394,0.2836,852.4408,0.131371,26.734,-1602.102013026,-1612.173532476,-1621.064079988,-1494.4572366391
CC1OCOC1(C)C,1.2207,70.06,-0.2442,0.0793,0.3235,900.8334,0.175761,32.75,-1846.2783151061,-1858.57498147,-1869.836885493,-1713.107100108
CC12C=CC3C(C1O)N23,1.6505,75.15,-0.2132,0.0049,0.2181,924.8929,0.148106,30.721,-1775.6490396111,-1786.8682730221,-1796.944185035,-1652.5242437031
CC1CC2(O)CC3C2N13,2.0524,77.1,-0.2324,0.0723,0.3048,1015.034,0.171859,32.096,-1904.1547251941,-1916.990421789,-1928.251698303,-1767.824002381
N=C1NC(C#C)C2OC12,3.3185,73.15,-0.2396,0.0119,0.2516,1071.5984,0.11276,29.651,-1531.96282206,-1540.418505835,-1548.715429833,-1429.138569811
CC(=O)C1C2C3OC1C23,3.0781,70.43,-0.2347,-0.0081,0.2266,1017.8035,0.134624,29.345,-1701.5257940041,-1711.757328249,-1721.2402442571,-1586.1262613951
CC1OC2COCC2=C1,1.8597,77.88,-0.2389,0.0033,0.2422,1170.4576,0.160374,30.286,-1861.387476808,-1873.3195604431,-1883.9884684611,-1732.322680706
ON=C1CNC1CC=O,3.0542,74.21,-0.2378,-0.0239,0.2139,1542.0776,0.133906,32.56,-1596.70920068,-1605.9806461551,-1615.463562163,-1482.231478792
COC1OCCC1(C)O,1.742,74.75,-0.2539,0.0696,0.3235,1167.4746,0.180833,36.369,-1939.1119965661,-1951.591268049,-1963.445540568,-1797.586126742
CC1=CCN=COCC1,2.0938,82.17,-0.2306,0.0046,0.2353,1161.1677,0.171817,32.688,-1924.899545225,-1937.2959855201,-1948.557262034,-1789.445452485
CC1C2C3NC3C(=O)C12,3.5085,75.69,-0.2275,-0.0269,0.2006,996.6019,0.149009,30.015,-1785.910066779,-1797.119887555,-1807.195799568,-1663.1442060191
CCCOC(C)(C)C#C,1.3246,89.18,-0.249,0.0478,0.2968,1720.9609,0.20084,41.824,-2141.9323180011,-2155.0786315511,-2168.119523589,-1990.448507856
CC(C)N=C1OCC1C,2.0705,85.49,-0.2414,0.0286,0.2699,1417.6164,0.192808,36.98,-2056.042023626,-2069.2165750811,-2081.664471114,-1908.642042053
CC#CCCC1CC1C,0.2464,96.02,-0.2378,0.065,0.3028,2233.1705,0.203626,39.038,-2198.420050672,-2211.8581559071,-2224.899047945,-2047.0278568411
CC1=CC(C#C)C2OC12,2.1333,79.96,-0.2424,0.001,0.2434,1170.1235,0.134516,31.674,-1758.6642535081,-1768.5619529651,-1778.044868973,-1643.3795550461
C1OC11C2C3COC2C13,2.586,71.79,-0.2436,0.0998,0.3434,1024.4166,0.137368,26.664,-1688.242055983,-1699.2918619641,-1708.774150463,-1571.3503069721
CC1(O)CC2C3CC1C23,1.1155,80.4,-0.2507,0.0737,0.3244,1010.5068,0.18369,32.785,-2028.816290643,-2042.561875288,-2054.416147807,-1885.992732207
CC1=C(C)C(O)COC1,0.3678,82.32,-0.2271,0.0216,0.2487,1242.8404,0.181513,36.161,-1992.6441618471,-2005.1861842301,-2017.0410842581,-1851.351725371
CC(CC1CC1C)C=O,2.8832,87.27,-0.243,-0.0175,0.2255,1723.3741,0.203249,38.373,-2165.9928955881,-2179.7102423281,-2192.750506857,-2013.2063767591
CCOC1(CC1)CC#C,1.3105,84.72,-0.2461,0.0518,0.2979,1401.5037,0.179048,37.822,-2004.7243376061,-2016.9124449131,-2028.767344941,-1864.751552557
C1COCC2=C1COC2,1.1887,77.63,-0.2265,0.021,0.2475,1152.8979,0.161617,29.216,-1867.5489876791,-1879.6172407671,-1890.286148785,-1738.3649648671
CCC12C3CC(C1O)N23,1.5177,78.29,-0.2416,0.0644,0.306,1111.1152,0.171285,32.718,-1893.5592357291,-1906.0027391991,-1917.264643222,-1758.0856902101
CCc1cn[nH]c1O,2.7935,66.47,-0.211,0.0405,0.2515,971.743,0.131515,28.999,-1553.9337946771,-1563.1111138021,-1572.001033805,-1447.348253482
CC1CCC1NC(C)=O,3.4062,84.63,-0.2397,0.0353,0.275,1509.8956,0.193265,36.932,-2073.194354632,-2086.308037714,-2098.755933747,-1926.6145273221
CCC(C)CC(=O)CC,2.3619,90.06,-0.2405,-0.0065,0.234,1979.3602,0.225524,41.709,-2314.4326595741,-2329.2556771721,-2343.481933711,-2149.0514076061
Cc1c(c(n[nH]1)N)N,1.6995,68.0,-0.1963,0.0395,0.2358,936.4765,0.132324,30.905,-1504.184253648,-1513.084213795,-1521.974133798,-1396.850094216
CC1(CC1)NC(=O)N,3.6666,68.52,-0.2384,0.0546,0.293,1035.6588,0.153186,33.176,-1683.9925650351,-1694.3703088771,-1704.446848399,-1564.278908051
CC(N)(CN)C#N,4.8411,60.78,-0.25,0.0323,0.2824,796.8074,0.136974,30.27,-1454.237047284,-1463.224231182,-1472.115406203,-1349.266086746
CN1C2CC1(C)C2(C)O,1.906,83.89,-0.2006,0.0739,0.2744,1091.0531,0.191245,38.16,-2001.991535911,-2015.3204545801,-2027.768350613,-1853.716806792
C1CC12C(=NO)C=CN2,2.3765,81.21,-0.1833,-0.0132,0.1701,1110.0655,0.136422,31.466,-1661.551588177,-1671.609929938,-1681.092845946,-1545.3708068631
CCN(C)c1cc[nH]c1,1.2242,86.37,-0.1608,0.0543,0.2151,1309.6043,0.183244,35.721,-2003.976974387,-2016.6633238401,-2028.518223868,-1862.6299446281
NC1=NCC2OC12C#N,1.9213,68.48,-0.2502,-0.0271,0.2232,997.7612,0.10189,28.726,-1453.793398421,-1461.48728627,-1469.190586754,-1357.061631053
O=CNCC1CN1C=O,1.589,71.73,-0.256,-0.0085,0.2476,1443.0018,0.135237,31.786,-1646.5359253161,-1655.83937375,-1665.322289758,-1532.242691074
O=C1C2CC(N2)C1C#N,6.5025,69.75,-0.2543,-0.0386,0.2157,989.2337,0.114616,27.036,-1558.802637008,-1567.7076172271,-1576.004541225,-1455.5861916341
Cc1cnnn1C2CC2,4.772,78.03,-0.244,0.0055,0.2495,1139.7353,0.148741,30.323,-1747.994090472,-1758.829915884,-1768.905827897,-1625.804910483
CN=C(CC#N)OC=O,4.2174,69.15,-0.2912,-0.0352,0.256,1273.2611,0.109569,32.076,-1532.260261326,-1539.5017151861,-1547.798639184,-1431.563264587
CC1OC2COC(=N)C12,1.8337,72.37,-0.2614,0.0155,0.2769,1009.4954,0.148882,29.721,-1754.8006805951,-1765.8787244811,-1775.954636494,-1632.198599684
CN1C2CC2(C)C1C#N,3.5498,80.13,-0.2265,0.0132,0.2396,1114.2731,0.158404,33.648,-1846.666115668,-1857.8997817861,-1868.568689804,-1718.003552835
CC(=O)N(CC#C)C=N,1.7601,77.73,-0.2551,-0.0169,0.2382,1243.3139,0.133941,34.474,-1687.916378812,-1696.988276425,-1706.471192433,-1573.310645088
CCCC(CCC)C#N,3.7872,90.75,-0.3077,0.0356,0.3433,1987.2695,0.215972,39.982,-2251.6943097541,-2265.9042510591,-2279.538139102,-2092.4193478651
CC(C)C1(CC#N)CO1,2.3499,78.36,-0.2818,0.0258,0.3076,1270.6734,0.169084,35.905,-1927.671879987,-1939.2958567031,-1950.557760726,-1793.5763442321
OC12CC3C(C1)C23C#C,1.9886,81.11,-0.2216,0.0384,0.26,1018.734,0.134751,31.706,-1736.207588925,-1746.2477329251,-1755.730648933,-1620.676906935
OC1CC2C(O)C(=O)C12,2.9465,68.08,-0.2373,-0.0366,0.2007,962.4441,0.135673,30.875,-1670.5174367691,-1680.6190766511,-1690.1019926591,-1554.486002597
CC1=C2COCC2OC1,2.2876,78.59,-0.2331,0.009,0.2422,1136.7316,0.160238,30.477,-1862.067696564,-1873.839137895,-1884.508045913,-1733.179858
C1CC1CC(F)(F)F,2.0686,53.89,-0.2927,0.0895,0.3822,1023.2247,0.115399,27.778,-1427.923084878,-1436.4622273501,-1444.7591513481,-1328.193079508
O=C1CC2OC3CC1C23,2.9434,70.66,-0.237,-0.0205,0.2165,920.2909,0.137789,26.708,-1736.2251591771,-1747.1927614791,-1756.675677487,-1619.656577301
c1cnc(cc1O)C=O,4.7875,74.04,-0.2547,-0.0695,0.1852,1172.7255,0.102338,27.325,-1546.7745444961,-1554.667352698,-1562.371280691,-1450.391672132
CC1(O)COC2(CC2)C1,1.1955,78.41,-0.2303,0.0683,0.2986,1210.3372,0.181559,35.28,-1982.15032884,-1995.192475896,-2007.046748415,-1840.518409995
CC#CC(C)C=O,2.8947,67.12,-0.2428,-0.0256,0.2172,1070.4587,0.12176,28.802,-1481.4602702311,-1489.2307141781,-1497.528265685,-1386.728374046
O=CC1=CNCC11CO1,6.0428,75.97,-0.2142,-0.0332,0.1809,1061.2873,0.124305,29.718,-1625.1021004031,-1634.2718894201,-1643.161181914,-1515.9224370021
COC12C(C)C1CC2=O,2.9103,76.68,-0.2286,-0.0125,0.2161,1126.0804,0.157114,33.874,-1848.4840092411,-1859.5538955101,-1870.222176019,-1720.4470728811
OC1C2CC1C21CCO1,0.7989,75.18,-0.2326,0.0667,0.2993,1135.1647,0.159676,30.817,-1813.9867019661,-1825.9677313031,-1836.636011812,-1684.7838538841
C1C2NC1C1=C2ON=N1,2.8944,76.76,-0.2243,-0.0641,0.1602,999.8993,0.102818,26.122,-1424.2044665441,-1432.316902896,-1440.020830889,-1327.364140119
CN1C(=O)CCC1=O,1.4483,62.84,-0.2576,-0.0157,0.2419,876.9641,0.119601,26.803,-1533.7091796071,-1542.196238832,-1550.493790339,-1433.883792869
CC1=CC2OCC2C1=O,1.8338,74.87,-0.2444,-0.0522,0.1922,1074.8611,0.136416,29.269,-1748.907743576,-1759.049544034,-1768.531832533,-1633.39965191
CC12COC3C4C(C13)N24,1.6527,72.99,-0.2342,0.0776,0.3117,865.9248,0.149562,27.65,-1764.6475518231,-1776.495549252,-1786.571461265,-1640.924112329
CCCC(C)(O)C#CC,1.6765,91.78,-0.2465,0.0453,0.2918,1831.9393,0.201505,42.225,-2155.671627556,-2168.5606624161,-2181.601554454,-2004.126949038
CC1(O)CC11CCC1O,1.4469,79.77,-0.2372,0.0773,0.3145,1175.0122,0.180041,37.195,-1965.8363498581,-1978.4059826371,-1990.260882665,-1824.2885172191
CC1C2OC(C#N)C12C,4.4349,76.21,-0.2559,-0.0018,0.2541,1084.5083,0.146218,32.882,-1783.8311294621,-1794.246523844,-1804.322435857,-1661.881657911
C1NC11C2OC3C2OC13,1.4036,67.07,-0.2342,0.0472,0.2814,870.8133,0.126053,25.728,-1561.406799358,-1571.746265151,-1580.636185154,-1450.718604321
OC1CCOC(=N)C1O,1.625,69.35,-0.2653,0.0052,0.2705,1101.4212,0.148943,32.286,-1706.1310825551,-1716.826345951,-1726.902257964,-1583.523354063
CC1=CC2C3CC2C13,0.3013,77.33,-0.2087,0.0164,0.2251,866.584,0.155386,26.449,-1784.156179124,-1796.113990628,-1806.19053015,-1663.227037207
OC1(C#N)C2C3NC1C23,5.5532,67.94,-0.25,0.0217,0.2717,934.4252,0.113867,27.638,-1522.295418406,-1531.305820137,-1539.602744135,-1418.696820051
C1NC11CC=CC2NC12,2.1207,80.5,-0.228,0.0141,0.2421,1029.7681,0.162344,29.944,-1838.961560166,-1851.265756638,-1861.934664656,-1709.113005323
c1c2c(c(n[nH]2)N)on1,2.6715,66.55,-0.2138,-0.0303,0.1836,971.2575,0.092379,26.331,-1324.180159453,-1331.345684724,-1338.456616712,-1233.478126066
c1cocc1C#CC=O,4.1907,83.98,-0.2441,-0.071,0.173,1685.5138,0.089164,27.138,-1490.3137947121,-1496.96664513,-1504.077577118,-1402.020768376
O=C1COC2(CC12)C#N,2.8505,67.58,-0.2657,-0.0509,0.2148,1068.2988,0.100535,27.789,-1505.4631169901,-1513.1934003611,-1520.896700845,-1409.41658945
Cc1cc([nH]c1C=O)C,3.2059,87.18,-0.2156,-0.0365,0.1792,1303.8937,0.147335,33.023,-1849.0343346341,-1859.2131581231,-1869.289070136,-1727.9445504131
COc1cc(=O)[nH]nc1,3.5352,71.96,-0.235,-0.0494,0.1856,1193.4796,0.114378,28.47,-1535.5427609051,-1544.085668431,-1552.38196492,-1432.430482025
OC12C3C=CN(C13)C2=O,4.0219,65.13,-0.2174,-0.0255,0.1919,867.4198,0.100848,27.155,-1475.28620918,-1483.404293113,-1491.108221106,-1378.3881519271
CC([NH3+])C1=C([O-])ON=N1,5.929,67.96,-0.2327,-0.0173,0.2154,1132.9638,0.124334,30.798,-1517.8099840741,-1526.8661939621,-1535.7561139651,-1408.0574049561
C1CC=C(C1)C(=O)CO,4.169,80.34,-0.2386,-0.0436,0.195,1467.7513,0.158628,33.103,-1876.6510057241,-1887.777995312,-1898.44690333,-1748.903978522
OC1(C=O)C2C3CC2C13,2.4541,73.75,-0.2609,-0.0388,0.2221,1074.1188,0.135536,28.991,-1693.068855211,-1703.617281501,-1713.100197509,-1576.756297007
CCC1(CN1)C(C)=O,2.4939,71.57,-0.236,-0.0128,0.2232,991.09,0.163687,32.957,-1777.2975057541,-1788.458380828,-1799.127288846,-1651.4537133491
C1N=C2NC=CC22OC12,2.8735,71.69,-0.2117,-0.0223,0.1894,899.3086,0.115287,26.15,-1557.742774307,-1567.083873281,-1575.380797279,-1453.670406657
C#CCCCOCCO,2.0294,82.81,-0.2627,0.0524,0.3151,2373.2173,0.179574,38.064,-1958.0119401371,-1969.805971792,-1981.660244311,-1818.834208991
C#CCN=C1OC2CC12,2.8875,78.17,-0.2489,0.0117,0.2606,1368.6173,0.122728,30.601,-1626.394768943,-1635.4265059801,-1644.316425983,-1518.391684917
CCCOC(C)COC,0.2177,88.07,-0.2476,0.0881,0.3357,2285.6585,0.225351,41.442,-2231.5512708541,-2246.1841532251,-2260.411037273,-2066.415374905
CC12CN3CC(O1)C2C3,1.5124,76.43,-0.2073,0.0851,0.2924,921.6465,0.17436,29.006,-1920.260371188,-1933.776287539,-1945.038191562,-1783.241271002
CC1(N)C(OC1=O)C#N,3.8026,66.12,-0.2644,-0.0177,0.2467,1071.344,0.111622,31.681,-1530.658230849,-1538.460677755,-1546.756974244,-1428.312767967
CC1(CC#N)CC1O,4.156,68.57,-0.2708,0.0326,0.3035,1085.5126,0.140674,31.679,-1651.552232262,-1661.212105808,-1670.695649325,-1538.5849245371
COCCC1(CO1)C=O,1.625,73.77,-0.2542,-0.0406,0.2136,1553.1178,0.155822,34.531,-1793.9986577891,-1804.6004223441,-1815.269330362,-1666.8985923661
CC(O)C(O)C(C)(C)O,1.9025,77.74,-0.2459,0.0594,0.3052,1317.9471,0.201784,42.566,-2064.4757445861,-2077.861766574,-2090.902658612,-1910.280468052
CC1CC2OCC12C#N,3.328,76.23,-0.2655,0.0085,0.274,1080.1546,0.147925,31.062,-1790.6634474541,-1801.459739799,-1811.535651812,-1668.628634679
c1cncc(c1F)F,1.1562,55.13,-0.2673,-0.0313,0.236,789.8713,0.072672,21.812,-1218.353276639,-1224.4921971861,-1230.417764673,-1143.495217993
CCC1(CC(C)N1)C#N,4.9596,83.09,-0.241,0.0278,0.2688,1298.9096,0.181844,36.478,-1992.4715968721,-2004.9634185351,-2016.818318563,-1851.2055157741
CC1C2C3N2CC13C#C,1.4335,82.09,-0.2356,0.0289,0.2645,1043.6481,0.147158,31.493,-1790.196580758,-1801.217521325,-1811.293433338,-1667.7237667011
C1CCC(=NO)CC1,0.9135,74.91,-0.2368,0.0158,0.2526,1043.6332,0.167456,29.867,-1769.203894672,-1781.296620611,-1791.966156138,-1642.048608457
COC1C2CC3(CO3)C12,2.7766,76.4,-0.2473,0.0804,0.3277,1169.0128,0.158109,31.748,-1817.649471999,-1829.272821206,-1839.941729224,-1688.9680838961
CC12NC3C1C2(O)C3=O,4.1697,69.07,-0.2176,0.0037,0.2213,976.2107,0.12305,30.821,-1586.839111619,-1596.0346285051,-1604.924548508,-1477.223329463
CCC1CC(=O)CC1=O,1.6877,75.54,-0.2399,-0.0418,0.1982,1262.1782,0.15757,33.368,-1897.8495147621,-1909.0103898361,-1919.6792978541,-1770.2361469771
CC(O)CC1(O)CC1O,1.8777,75.37,-0.2321,0.0662,0.2983,1345.8592,0.179926,38.623,-1924.3950279891,-1936.709892114,-1948.564792142,-1783.0505082661
N#CC1OCC11CN1,2.9564,62.0,-0.2729,-0.0123,0.2607,869.6519,0.107591,25.669,-1383.624714532,-1391.609766557,-1399.314322059,-1289.55609536
CC1=CNC(=N)C(=N)O1,4.2332,78.84,-0.2016,-0.0308,0.1709,1145.5912,0.125615,30.819,-1599.234924405,-1608.3250197791,-1617.214939782,-1489.71891618
COC12C3CC1C=CC23,0.6888,79.43,-0.2184,0.0195,0.2379,1001.6827,0.160212,30.279,-1886.931485671,-1899.0599796231,-1909.728887641,-1757.711694846
CC1=Cn2cccc2C1,1.9378,88.09,-0.1947,0.0033,0.198,1183.017,0.149866,29.695,-1885.827069831,-1897.1310169571,-1907.20692897,-1763.07438676
CC(C#C)C1C(C)C1C,0.756,91.67,-0.2522,0.0557,0.3078,1384.1718,0.20299,40.265,-2191.027994652,-2204.6424299161,-2217.683321954,-2037.7062106461
CC1CC2(CC2O1)C#N,3.83,76.82,-0.2533,0.0276,0.2809,1180.452,0.148139,31.306,-1807.3696195611,-1818.1527342171,-1828.22864623,-1685.5249420131
CC1(O)C2OCCC12O,1.2082,70.81,-0.2224,0.0582,0.2806,1052.3695,0.157849,34.437,-1797.0470965111,-1808.364221326,-1819.033129344,-1667.8869190411
CC1C2CCC2C=C1C,0.3516,91.43,-0.2229,0.0315,0.2544,1204.1942,0.20697,34.777,-2224.652436908,-2239.5865235991,-2252.627415637,-2069.6050031521
CC(=O)C#CC(=O)C#C,3.4922,80.4,-0.2779,-0.0971,0.1808,1694.6241,0.084635,32.103,-1459.1102821781,-1464.5909457841,-1471.701877772,-1372.6533471761
CC12C3C4N3CC1C24C,1.8074,81.55,-0.214,0.0852,0.2992,982.8614,0.171585,31.437,-1949.440167197,-1962.284648918,-1973.546552941,-1813.426963938
CC1(CN(C1)CC=O)C,3.0207,84.27,-0.2261,-0.0234,0.2027,1624.6125,0.191406,36.835,-2044.7901597471,-2058.023069539,-2070.470338063,-1897.468616799
NC1=[NH+]C(CN1)C([O-])=O,6.4243,66.56,-0.2245,0.0265,0.2509,1203.931,0.126475,30.735,-1564.410057432,-1573.402888911,-1582.292181405,-1455.108657285
CC1(O)C2C3OC1C23,0.6072,62.76,-0.2267,0.0722,0.2989,750.1497,0.129627,27.4,-1539.290872162,-1549.250067501,-1558.140615013,-1431.321673622
CC#CC(C)NCC=O,3.1519,86.67,-0.2346,-0.0244,0.2101,2090.2899,0.166963,37.983,-1908.4299440111,-1919.0913219211,-1930.352598435,-1776.8231089501
C1C2C=CCC3OC3C12,1.6618,79.19,-0.2289,0.0085,0.2373,1003.6997,0.161873,29.59,-1894.1352889911,-1906.5016088541,-1917.170516872,-1764.5283251131
OC(C=O)(C#C)C1CC1,3.0236,74.15,-0.2526,-0.0305,0.2221,1100.6421,0.131639,35.157,-1703.2665039701,-1712.288200863,-1721.771116871,-1588.968877165
CN1CCCC(C1)C#N,4.2312,84.16,-0.2276,0.0404,0.268,1356.9396,0.184821,33.426,-2007.240648696,-2020.4252402951,-2032.279512814,-1865.1029575971
CCC(C)C(O)C1CC1,1.4371,89.26,-0.2568,0.0757,0.3325,1634.235,0.226963,41.047,-2284.4377293741,-2299.7006307811,-2313.927514829,-2117.9112734811
CCC(=O)CC(C)C#C,2.257,85.68,-0.245,-0.0145,0.2305,1746.2907,0.178269,39.135,-2037.649734836,-2049.390428226,-2061.245328254,-1898.325794093
CC(C)(C)C1CCC1O,1.5651,88.26,-0.2551,0.066,0.3211,1261.1319,0.227393,40.806,-2285.687727302,-2301.3616471041,-2315.588531152,-2117.808362005
C(CO)C#CCNC=O,2.6661,79.84,-0.2481,0.0245,0.2727,2404.5683,0.145747,35.497,-1743.3668391061,-1752.640167108,-1762.716079121,-1624.891257379
[NH3+]CC(CO)CC([O-])=O,9.9717,75.66,-0.1932,-0.0092,0.1841,1490.8949,0.167052,36.746,-1788.1496464001,-1799.401510279,-1810.6634143021,-1654.2618161241
OC1C2OC2C11CN1,0.6668,60.48,-0.242,0.0726,0.3146,794.7257,0.118963,26.291,-1423.2010796531,-1432.265447158,-1440.562998665,-1321.943717377
OC12CCCC1COC2,2.0804,76.48,-0.2422,0.0746,0.3168,1050.5218,0.185033,31.989,-1999.064206426,-2012.748922698,-2024.603822726,-1856.364267263
COC1CC1CO,1.0188,61.45,-0.2437,0.0813,0.325,948.347,0.146852,28.758,-1537.990673514,-1547.9392012,-1557.423372226,-1427.316283675
OC1C2CC1C1(O)CC21,0.873,74.09,-0.247,0.075,0.322,1026.9998,0.160215,31.792,-1826.4295779271,-1838.5373640821,-1849.2062721,-1696.6036134081
C(CC#CCCO)C=O,2.0041,83.15,-0.2466,-0.0269,0.2197,2697.8341,0.155778,36.424,-1847.812574611,-1857.7636123331,-1868.432520351,-1723.3066313941
C1OC2COCC3NC123,1.7395,70.99,-0.2489,0.0586,0.3075,973.0443,0.150085,28.097,-1715.611488527,-1727.2047173021,-1737.280629315,-1592.127757471
CC(C)C1CC(N1)C#N,5.1372,83.87,-0.246,0.0183,0.2643,1575.3479,0.182373,35.817,-1989.82476391,-2002.3887491081,-2014.243649136,-1848.7048924091
CC1CC(O)C=C1,1.6855,65.54,-0.2457,0.0143,0.26,810.3362,0.148942,27.012,-1621.2686479221,-1631.903670454,-1641.38784148,-1509.7759863471
COC1C2CCOCC12,1.6379,78.39,-0.2302,0.0736,0.3038,1123.6562,0.183887,32.455,-1970.1285114181,-1983.4160144931,-1995.270287012,-1828.1834655821
OC1C(=N)NC=C1C#N,6.6658,74.59,-0.2377,-0.0522,0.1855,1138.8766,0.102036,29.617,-1469.956775243,-1477.3249859211,-1485.028286405,-1373.877617235
CC1CC2N1C21COC1,2.2346,79.24,-0.2361,0.0713,0.3074,1233.9283,0.170964,31.663,-1883.052852542,-1895.643820627,-1906.905097141,-1747.432469917
CN1C2COCC1C2O,1.7382,75.03,-0.2026,0.0726,0.2752,1044.5613,0.171824,32.42,-1846.8869988361,-1859.493654646,-1870.755558669,-1710.568198694
CN=C1NC=CC(F)=N1,4.0071,75.33,-0.2077,-0.0454,0.1623,1182.2735,0.11344,28.853,-1525.8565319811,-1534.225619514,-1542.522543512,-1423.253790409
C1C=Cc2c1oc(n2)N,2.0032,74.0,-0.1854,-0.0052,0.1802,1087.6249,0.115188,27.612,-1585.448551675,-1594.379259763,-1602.676183761,-1481.90642913
C#CC1(CCO1)C1CC1,1.6259,81.12,-0.2555,0.027,0.2824,1131.63,0.157723,33.534,-1869.31166046,-1880.6130975501,-1891.282005568,-1741.38140063
C#Cc1ccoc1C=O,3.9183,79.01,-0.2465,-0.0737,0.1728,1137.268,0.088447,28.004,-1491.9064125541,-1498.6734696101,-1505.784401598,-1402.842805166
CCC1COC(C)CO1,0.2154,82.07,-0.2311,0.0879,0.319,1390.4298,0.206005,36.089,-2118.371865087,-2132.86544046,-2145.9063324981,-1963.534019337
NC1=NC(C#N)C2CN12,5.0655,70.42,-0.2492,0.014,0.2632,1057.3738,0.115044,28.756,-1518.479536177,-1527.086449621,-1535.383373619,-1415.092408355
CCC1CC1(OC)C#C,0.8792,87.05,-0.2384,0.0396,0.278,1440.5212,0.179024,38.339,-2004.0290576341,-2016.1129984471,-2027.967898475,-1863.6709820591
CC1(CC2CCN12)C=O,3.2468,79.34,-0.2187,-0.0164,0.2023,1126.0861,0.170112,32.763,-1905.1970176431,-1917.5325895651,-1928.794493588,-1770.1451581721
CC1CC2OCC2=C1,1.5859,74.38,-0.2361,0.0063,0.2424,962.8881,0.154752,27.784,-1743.395077011,-1754.9249273771,-1765.001466899,-1622.817340134
O=C1NC2CCC(C2)O1,5.2926,70.62,-0.2494,0.0569,0.3063,967.8156,0.151786,28.183,-1793.015978695,-1804.626150213,-1814.702062226,-1669.633904097
CC#CC(C)(C=O)C#C,2.5624,85.08,-0.2463,-0.0333,0.213,1415.5332,0.130437,37.141,-1755.4583100271,-1763.7150734491,-1773.197989457,-1644.1118580491
OC1C2C3C1C2C31CO1,2.9716,73.08,-0.2556,0.0749,0.3305,1126.1338,0.135622,28.77,-1667.0460569811,-1677.65158659,-1687.134502598,-1550.6174096121
O=CC1OC(=O)C2OC12,2.7145,58.38,-0.2712,-0.0528,0.2184,1055.742,0.087906,26.223,-1392.5121244991,-1399.434803787,-1406.545735775,-1303.2125737271
CN=C1NC(=O)C(C)O1,1.5637,74.24,-0.2474,-0.005,0.2424,1264.5771,0.135731,31.922,-1679.379746376,-1688.828149389,-1698.311065397,-1564.287693177
N=C1OCC(CC=O)=C1,1.9795,76.89,-0.2489,-0.0559,0.193,1400.559,0.123824,29.567,-1645.384446301,-1654.3408822581,-1663.230802261,-1537.559574831
C#CC1=CCOC1C#N,4.3367,77.02,-0.2565,-0.048,0.2085,1114.4576,0.100048,29.399,-1536.3271471551,-1543.6602173291,-1551.364145322,-1441.065005865
COC1CC(=O)C(=N)O1,4.9602,67.89,-0.2579,-0.0685,0.1894,1167.5797,0.123439,30.31,-1589.4181736091,-1598.3350764991,-1607.2249965021,-1480.6878066521
CC1COC(C#N)C1C,3.9321,77.37,-0.2776,0.0186,0.2962,1106.1616,0.171406,33.944,-1940.838273825,-1952.8651113191,-1964.127015342,-1805.9407815681
C1C2COC3COC1C23,1.5523,72.29,-0.2424,0.0655,0.3079,920.0697,0.163185,27.027,-1859.680024819,-1872.429125172,-1883.0974056811,-1729.69090796
CC1C2C1C(O)CC2O,2.6014,78.01,-0.2465,0.0775,0.3241,1154.3554,0.182435,35.361,-1980.0958643741,-1992.9497587301,-2004.8046587581,-1838.4909284161
Cn1c2c(nn1)CCC2,4.6997,78.71,-0.231,0.0064,0.2373,1113.3704,0.150733,28.886,-1760.256243841,-1771.371938267,-1781.44785028,-1637.479087919
CC(O)C(=O)C(=O)C#N,2.2697,64.97,-0.2931,-0.1451,0.148,1266.7316,0.097175,32.548,-1461.3919049021,-1467.817597062,-1475.5215250551,-1366.982548343
CC(C)(C(F)(F)F)O,3.0964,50.01,-0.2853,0.0583,0.3436,833.7344,0.11221,31.994,-1386.0399966731,-1393.8091856021,-1402.1067371091,-1286.252260475
CCOC1CN(C1)C=O,4.9598,79.78,-0.2404,0.0255,0.2658,1780.0322,0.169458,33.969,-1876.548721757,-1888.1042999921,-1899.366204015,-1743.3643290701
CC(C)C(=O)C1COC1,3.3375,78.89,-0.2468,-0.0202,0.2265,1426.7854,0.180698,35.413,-1986.5215565341,-1998.852735893,-2010.707635921,-1846.615287439
CC1CC11C2OC2C1O,1.8034,75.24,-0.2485,0.0776,0.3261,1095.4938,0.15807,32.774,-1825.7550057521,-1837.3074464421,-1847.9757269511,-1696.944978304
CC1(CN1CC#C)C,0.9192,77.7,-0.2256,0.04,0.2656,1055.3957,0.162512,34.212,-1788.552507178,-1799.6964395091,-1810.365975036,-1662.515442001
CC1(O)C2CC1(C2)C#N,3.5771,77.57,-0.2741,0.0217,0.2958,1051.7977,0.14759,32.524,-1781.2344972201,-1792.018239385,-1802.094151398,-1658.745995438
CCC#CC1CCO1,1.7964,78.52,-0.2417,0.0299,0.2717,1556.9676,0.152884,30.563,-1734.7285502121,-1745.1000189641,-1755.176558486,-1617.8022882061
O=CC1C2CC3CN2C13,1.793,75.34,-0.2364,-0.0296,0.2067,1004.9793,0.149863,27.255,-1769.269783117,-1780.987258674,-1791.062543178,-1646.16318497
NC1=NC(=CO1)C1CO1,2.8437,68.43,-0.2086,0.0204,0.2289,1281.9586,0.113644,28.785,-1518.752502592,-1527.219481529,-1535.515778018,-1415.894992366
CCOC1C2CC1C2C,1.0213,87.72,-0.244,0.0979,0.3419,1530.3926,0.205374,35.515,-2130.1439339271,-2144.687082511,-2157.727974549,-1975.875866349
COCC1CCOC1=O,3.4866,72.0,-0.2524,0.0093,0.2616,1319.2611,0.159376,32.132,-1831.4803978681,-1842.6506855771,-1853.3195935951,-1703.813064309
CC1=COC(N)=NC1=N,4.3303,76.68,-0.222,-0.0105,0.2114,1148.837,0.125927,31.14,-1610.5765220711,-1619.656577301,-1628.546497304,-1500.880418763
Cc1nc([nH]n1)N(C)C,3.5819,80.04,-0.2023,0.0431,0.2455,1344.4207,0.15977,34.15,-1786.764106528,-1797.569183999,-1808.238092017,-1658.291051413
CC(C1CO1)C(C)=O,2.408,68.02,-0.2442,-0.0174,0.2268,1080.478,0.150839,31.951,-1711.6588093361,-1721.8897160721,-1731.965628085,-1593.363322692
CN=C(C#C)OC(=O)N,1.7593,72.48,-0.2627,-0.0389,0.2238,1280.9293,0.109343,34.211,-1515.650098096,-1522.801818169,-1531.098742167,-1414.602323826
C1C2NC3=NC=NN3C12,4.1382,69.09,-0.2169,0.0245,0.2414,905.4476,0.117409,24.697,-1516.478409976,-1525.9676010741,-1534.264525072,-1412.091660317
CC1(C)CC(=O)C1(C)O,2.2062,78.44,-0.2443,-0.025,0.2193,1113.0787,0.17865,38.811,-1998.1775362091,-2010.3857238041,-2022.2406238321,-1856.807288617
CC1(C)CC2C1NC2=O,3.8022,79.05,-0.2419,0.0305,0.2724,1151.8147,0.170806,33.703,-1937.404544577,-1949.7677268951,-1961.029630918,-1801.8092623121
C#CC12CC1C=CCO2,1.585,80.78,-0.2205,0.0057,0.2262,1071.2638,0.13549,31.025,-1754.0972430061,-1764.3036768911,-1773.786592899,-1638.2917120741
C(C(=O)N)C(=O)N,3.3056,51.31,-0.2438,0.0098,0.2536,801.7128,0.101907,26.616,-1260.81618316,-1267.638461008,-1274.750648014,-1175.906057843
OC12CCC1(O)C2C#C,1.4899,76.32,-0.216,0.026,0.2421,1065.2826,0.133111,34.29,-1692.6678769601,-1702.195346107,-1711.678262115,-1577.21249605
COC1C(O)C1C(C)C,2.3953,82.47,-0.2332,0.0651,0.2983,1353.6797,0.203028,39.563,-2094.4719298041,-2108.112092937,-2121.152984975,-1940.725949714
CC1CNC(=O)C(C)C1,3.751,82.9,-0.2343,0.0308,0.2651,1334.2638,0.195668,35.491,-2091.7799161941,-2105.477810155,-2117.925706188,-1943.488871841
CC1C2(C)CC(O)C12C,1.3486,86.79,-0.2356,0.0738,0.3094,1185.9462,0.203737,39.021,-2153.9434677701,-2167.9469586141,-2180.987850652,-1999.3723133451
CC(C)C1=COC(=N)N1,3.8532,79.49,-0.1881,0.036,0.2241,1338.7591,0.158861,34.637,-1836.5933412001,-1847.590436425,-1858.259344443,-1708.3298740911
N#CC1NCC11CN1,3.3097,65.75,-0.2568,0.0038,0.2606,888.4459,0.120314,26.584,-1448.195390632,-1457.021304717,-1465.318856224,-1347.296335995
C#CCNC(=O)C(=N)N,1.6843,74.21,-0.2431,-0.0284,0.2147,1538.2679,0.123439,34.627,-1577.396983696,-1585.546443079,-1594.435735573,-1469.889004271
CCCN(C=N)C(=O)C,2.1088,82.84,-0.2462,-0.0127,0.2336,1463.5395,0.181703,37.042,-1968.427962028,-1980.595361538,-1992.450261566,-1827.6444353511
NC(C#N)C12CC(C1)O2,3.4495,72.2,-0.2571,0.0153,0.2724,1113.0743,0.136127,31.071,-1646.683389931,-1656.601169676,-1666.083458175,-1531.056699064
C1OC2=NCCC3C1C23,3.4647,74.74,-0.2437,-0.0039,0.2398,915.9937,0.151382,26.998,-1783.85748484,-1795.806511218,-1805.882423231,-1660.153498125
OCC1N=COC1C#C,1.9881,70.76,-0.2539,0.0023,0.2562,1148.0501,0.124013,30.923,-1604.1765577801,-1613.089695616,-1621.979615619,-1495.658916374
c1c(nc(o1)CCO)N,1.8096,71.56,-0.1987,0.0163,0.2151,1526.6034,0.136333,32.569,-1655.6523760681,-1665.045558289,-1674.528474297,-1540.890392603
CN1CC2OC3CC3C12,1.7089,78.87,-0.2118,0.0834,0.2952,1056.5019,0.172059,30.534,-1899.501745959,-1912.457296773,-1923.719200796,-1763.379356134
C1C2CC1C1=C2NC=N1,3.5381,78.23,-0.1888,0.0364,0.2251,944.4657,0.140758,25.977,-1730.2914340731,-1741.4391314581,-1750.921419957,-1613.5960953791
CC1(O)CCCCC1=O,1.5302,78.17,-0.23,-0.0163,0.2137,1121.1915,0.182527,35.382,-2015.3122969631,-2028.2785154301,-2040.133415458,-1873.3308556051
CCCCN(C)C=O,3.9777,77.56,-0.2386,0.0335,0.2721,1612.0582,0.187483,34.609,-1923.138754971,-1935.479346965,-1947.334874502,-1785.24427973
COCCCC1(C)CO1,2.4043,83.7,-0.2519,0.086,0.3379,2069.1932,0.202859,38.359,-2096.3732820741,-2109.9688920681,-2123.009156597,-1943.527777399
CC1COC(=N)O1,4.3275,54.71,-0.2522,0.0577,0.3099,686.5178,0.114565,23.283,-1341.6418523961,-1350.047335451,-1357.752518462,-1249.299510483
CC12CC(=O)C1OCC2,3.564,74.53,-0.2274,-0.0324,0.1949,1051.9443,0.159091,31.55,-1870.7392434351,-1882.5056646941,-1893.1745727121,-1741.869602632
COC1OC(=O)C2CC12,3.7875,68.89,-0.2658,0.0083,0.2741,1128.2483,0.136307,29.627,-1702.9577695421,-1713.0437216991,-1722.5266377071,-1587.24008987
O=CNC1CC=CC1=O,2.4255,72.26,-0.2556,-0.0604,0.1952,1195.0727,0.125101,29.233,-1663.1605212531,-1672.337212869,-1681.227132872,-1554.3812085941
CC(C)(C)C1(CC1)OC,0.9754,88.35,-0.2296,0.0801,0.3097,1271.6983,0.225602,41.943,-2276.103782345,-2291.438847287,-2305.665103826,-2109.0809668331
CC(C)C12CC1C1CN21,1.24,85.47,-0.2163,0.0744,0.2907,1194.332,0.193621,35.032,-2052.7614065741,-2066.7925078141,-2079.240403847,-1904.1672753741
CCCCC12CC(C1)O2,1.6945,87.05,-0.2303,0.0905,0.3208,1744.4338,0.20492,35.553,-2129.1418020541,-2143.6567127331,-2156.697604771,-1975.1630161251
C1OC2C3C4CCC3C124,2.02,79.49,-0.2362,0.0656,0.3019,967.9795,0.161538,27.556,-1837.7598804311,-1850.5999695891,-1861.268877607,-1707.60886625
CC(CCO)OCCO,1.2519,79.25,-0.2555,0.0748,0.3303,1837.6936,0.20312,40.136,-2052.0046307201,-2065.2777010881,-2078.3185931261,-1899.4515452391
CCCC(O)C(O)C#C,0.1215,81.72,-0.2524,0.0303,0.2827,1723.8687,0.178384,40.393,-1962.6762145341,-1974.265678255,-1986.120578283,-1822.866581825
CC1COC2(CC2)C1O,2.4507,78.88,-0.2239,0.0617,0.2857,1176.7745,0.182218,34.775,-1980.3368278301,-1993.386504994,-2005.241405022,-1838.615802707
C#CCCCOC(=O)N,2.197,75.38,-0.2642,0.0532,0.3174,2111.6442,0.145347,36.102,-1759.310587778,-1768.794131295,-1778.870043308,-1639.445701125
c1c2n(c(n1)O)CCN2,3.3319,70.72,-0.1821,0.0576,0.2397,1032.7038,0.128593,27.675,-1597.091353661,-1606.829665832,-1615.719585835,-1486.772133916
COC(C)C(C)OC=O,3.8024,77.39,-0.2652,0.008,0.2732,1610.7122,0.178397,38.148,-1948.5547519981,-1960.258422357,-1972.112694876,-1808.9070166111
CCN1C2C1C(=O)C2O,1.7829,73.23,-0.233,-0.0289,0.2041,1220.2227,0.145742,32.955,-1723.3267116821,-1733.6523722771,-1743.72828429,-1601.728017662
CC1(CCC=O)CC1O,3.6151,80.62,-0.2478,-0.0195,0.2283,1746.9547,0.179179,37.478,-1983.4053468401,-1995.5206631031,-2007.3755631311,-1843.270664469
CC1NC1C(O)C#C,2.2794,70.9,-0.2477,0.0299,0.2776,1093.9732,0.139848,32.704,-1607.500472953,-1616.892400156,-1626.375316164,-1495.154399138
COC1CN2CC2C=C1,1.4056,81.76,-0.2171,0.0105,0.2276,1286.8662,0.171757,32.019,-1902.303573644,-1914.814220577,-1926.0761246,-1766.873326246
CC(O)C1CC=CC1=O,2.8991,77.14,-0.2419,-0.0491,0.1928,1144.6684,0.159173,33.079,-1887.1053056641,-1898.4971040501,-1909.166012068,-1758.720729318
CC12CC(CO1)CO2,2.209,66.46,-0.2429,0.0875,0.3304,775.3932,0.155726,26.966,-1723.4716662611,-1735.2876607311,-1745.364200253,-1602.1446836381
CC12CN1CC(CO)=C2,2.1261,81.77,-0.2107,0.0209,0.2316,1312.6104,0.17035,34.085,-1913.2341529151,-1925.353861741,-1936.615765764,-1778.1095024001
CC1(CO)C2C3CC3C12,1.4163,82.0,-0.204,0.0672,0.2712,1207.1193,0.181999,34.647,-1981.2956615821,-1994.450132749,-2006.304405268,-1839.425289317
OCC1(CC=O)CC1O,3.0827,72.09,-0.2389,-0.0278,0.2111,1324.7227,0.156666,35.463,-1798.1904179091,-1808.974787583,-1819.643695601,-1670.5193192961
CCC12OCC1CC2=O,3.3855,75.75,-0.2308,-0.031,0.1997,1098.3055,0.158011,32.404,-1854.509978168,-1865.933779513,-1876.602687531,-1726.0513557601
CC1[NH2+]CC1CC([O-])=O,5.3533,74.79,-0.2523,0.0193,0.2716,1372.584,0.172009,33.945,-1902.3795022331,-1914.4370876681,-1925.6989916911,-1767.3552531581
CC(C)(O)C12CC1OC2,2.9038,77.85,-0.2278,0.0596,0.2874,1153.5312,0.179997,36.552,-1959.745747504,-1972.472885042,-1984.32778507,-1818.124496312
CC1C2OCOC1C2C,1.6282,77.42,-0.2384,0.0886,0.327,1063.6446,0.183292,33.055,-1974.620848349,-1987.954159581,-1999.809059609,-1832.208308308
C1CC=CCCCOC1,1.0895,87.09,-0.2355,0.0193,0.2548,1216.5892,0.20825,34.418,-2159.7893416141,-2174.785551696,-2187.826443734,-2004.465176389
CC1(C)C2NC(=O)OC12,4.8385,71.63,-0.2452,0.0499,0.2951,1103.9515,0.147627,32.114,-1775.0535335701,-1785.7556995651,-1795.8316115781,-1652.4596102761
O=CC12CC1OCC2,2.42,65.7,-0.2414,-0.0191,0.2223,874.9803,0.131056,26.342,-1586.8083636781,-1596.6621375051,-1605.552685017,-1479.365645189
OCC(CC#C)NC=O,4.1178,74.93,-0.2478,0.0336,0.2813,1347.7335,0.145087,36.11,-1741.0230929911,-1750.548679611,-1760.623964115,-1620.703889822
CC1C2CC(C)CC12C,0.128,92.46,-0.2458,0.0777,0.3235,1288.0027,0.229283,38.161,-2350.431595886,-2366.5315942991,-2380.758478347,-2182.7059702941
N=C1OC2=C(O1)N=CO2,3.1724,58.64,-0.226,-0.0238,0.2021,951.6475,0.067228,23.191,-1208.1393126461,-1214.026602084,-1219.951542062,-1130.678346668
CC1(O)CC=CC1C#N,4.5377,76.61,-0.2647,-0.0009,0.2638,1088.469,0.146914,33.399,-1818.5524574501,-1829.0400153671,-1839.11592738,-1696.547137598
CCC(O)(C#C)C1CC1,1.6372,84.31,-0.2585,0.0391,0.2976,1275.4004,0.179332,38.792,-2007.0636911581,-2019.287566478,-2031.142466506,-1866.24941654
CCC1C(C)N1C=O,3.7416,73.51,-0.2442,0.0112,0.2555,1075.9429,0.163894,32.347,-1778.5406010831,-1789.6964560851,-1800.365991612,-1652.6428429041
N=C1OCC2C3C1CN23,2.0258,72.21,-0.2452,0.0187,0.264,936.7014,0.139546,26.83,-1666.8145061601,-1677.747595467,-1687.229883966,-1549.792235277
O=C1CCC2CN2C1=O,5.6413,69.81,-0.2393,-0.0687,0.1705,1016.5277,0.125263,28.387,-1636.1820268161,-1645.725183688,-1654.615103691,-1526.6133078351
C1C2OC3CCOC1C23,2.0828,73.83,-0.2284,0.0736,0.302,935.0794,0.162051,27.848,-1841.9403453891,-1854.5651989601,-1865.234106978,-1712.02025452
CC#Cc1c(cno1)C,3.8348,86.85,-0.2301,-0.0324,0.1977,1451.5801,0.122991,31.35,-1666.8044660161,-1675.2632873361,-1684.153207339,-1559.9754513291
C#CC12CN1CC1OC21,1.0083,74.79,-0.2333,0.0256,0.2589,1007.3896,0.124173,29.056,-1624.515379488,-1634.1947058131,-1643.084625816,-1514.728914884
FC(F)(F)CC1CCO1,3.4567,57.92,-0.2559,0.0744,0.3302,1307.9112,0.120482,29.97,-1520.2497390661,-1529.153464267,-1538.04338427,-1412.327603701
CC1OC1C(=O)C#C,3.6176,66.59,-0.269,-0.0716,0.1974,1003.0092,0.103977,28.924,-1432.487585344,-1439.798065194,-1447.501993187,-1339.547227354
C(C#CC=O)OC(=O)N,4.3586,71.23,-0.273,-0.0677,0.2053,2088.6338,0.098147,32.2,-1457.4636985621,-1463.709295639,-1471.413223632,-1364.561618621
CN=C1OC(C)C1C#C,2.0842,81.45,-0.251,0.0228,0.2737,1286.7836,0.144937,34.615,-1779.306162063,-1789.196331412,-1799.272243425,-1658.447301154
CCc1c([nH]nn1)NC,5.6211,79.6,-0.2016,0.0232,0.2248,1302.9924,0.159986,33.893,-1765.991676101,-1776.8984100301,-1787.5673180481,-1638.0488660911
C1Cc2c(n[nH]n2)OC1,2.0452,69.77,-0.2264,0.0003,0.2266,1007.3545,0.129001,26.306,-1587.287780554,-1597.307844266,-1606.197764269,-1476.659826381
Cc1cc[nH]c1C,1.7538,67.73,-0.1892,0.0522,0.2415,743.04,0.137298,26.923,-1583.2742329901,-1592.786641921,-1601.677816942,-1479.002944987
COCC1(C)CCOC1,1.6614,82.07,-0.2463,0.0785,0.3249,1381.5692,0.205375,36.39,-2110.8210492901,-2125.015930379,-2138.056194908,-1956.696681273
N=C1OCCN2CC12,2.615,66.33,-0.2393,0.0124,0.2517,818.8143,0.132949,25.558,-1526.308338461,-1536.348482461,-1545.239029973,-1418.532412693
CCC(=O)C(=O)C(=O)C,1.5699,70.3,-0.2384,-0.0958,0.1426,1422.7631,0.130597,35.284,-1712.8316236571,-1721.259069527,-1730.741985535,-1599.99107275
CC12CC(O1)C2(C)C,1.79,75.12,-0.2304,0.0862,0.3166,883.6457,0.17499,32.848,-1854.455384885,-1866.9403039491,-1878.202835481,-1721.041323904
O=C1NC2C3OCC3C12,3.3667,67.15,-0.2471,0.0179,0.265,893.9422,0.126387,26.445,-1605.950525723,-1615.975609507,-1624.86552951,-1495.781280629
CC1CC2C(O1)C2(C)O,0.5111,78.12,-0.222,0.0742,0.2962,1220.2489,0.181294,35.511,-1982.0882054491,-1994.9879079621,-2006.84280799,-1840.2699164311
OC1CC2NC2C(=O)C1,2.1892,72.17,-0.237,-0.0183,0.2187,1116.9821,0.149159,30.93,-1751.7566344361,-1762.7669073501,-1772.842819363,-1629.027796707
C#CCc1cc(n[nH]1)O,2.18,72.95,-0.2188,0.0274,0.2461,1357.1285,0.112828,30.948,-1558.134967432,-1566.227951005,-1574.524875003,-1456.359910231
CC1(O)C2C3C1CCN23,2.6275,77.28,-0.2308,0.0688,0.2997,970.2679,0.172189,31.795,-1907.2596397261,-1920.193227725,-1931.455131748,-1770.751959375
Cc1ccc(c(c1)C)F,1.3476,83.39,-0.2274,-0.0014,0.226,1259.6484,0.146869,32.223,-1885.4185614721,-1895.8967067541,-1905.9726187671,-1764.6130388281
OCC12CC(C1)CC=C2,1.3179,83.26,-0.2277,0.027,0.2546,1132.0887,0.184374,32.604,-2034.17082494,-2047.786515222,-2059.64141525,-1891.7557748631
COC1C2OC(N)=NC12,0.9906,68.84,-0.213,0.0498,0.2628,1038.8874,0.136711,30.805,-1628.3877375271,-1638.380818352,-1647.8637343601,-1512.15863802
CC(C)C1CC2CC2O1,1.3219,84.85,-0.2326,0.0819,0.3145,1285.0356,0.205943,35.496,-2162.1945836111,-2176.8914719001,-2189.932363938,-2007.5117325841
COC1CC2NC1C2=O,4.3816,72.09,-0.2419,-0.0111,0.2308,1105.4842,0.148265,30.21,-1730.0285078021,-1741.012425338,-1751.088337351,-1607.474745084
CC12CC(C1)(OC2)C#N,5.2789,77.05,-0.2624,0.0136,0.276,1132.5756,0.148223,30.973,-1799.5094418271,-1810.5818381321,-1820.657750145,-1676.704048
O=COCC1COCO1,4.5052,65.58,-0.2696,0.0124,0.2819,1349.5275,0.135803,29.586,-1642.4608818701,-1652.2035866041,-1661.685875103,-1527.5834367491
CC1CCC(CC=O)=C1,2.5988,87.12,-0.2351,-0.0262,0.209,1606.4074,0.181604,34.461,-2059.067872024,-2071.7535939681,-2083.608493996,-1918.8641636631
CNC1=NC(CO1)C#N,5.0372,72.12,-0.2353,0.0235,0.2588,1298.8726,0.125555,30.436,-1595.835080643,-1604.517922676,-1613.407842679,-1487.473688978
CN1CC2OCCC12C,1.7041,81.76,-0.2069,0.0789,0.2857,1096.324,0.194794,34.155,-2043.38265706,-2057.468979092,-2069.916247616,-1894.316011583
CC12CCC1OC(=N)C2,3.2237,79.67,-0.2518,0.0323,0.2841,1099.0331,0.172097,31.997,-1940.6004479141,-1953.2654620611,-1964.526738575,-1804.8959790831
c1c(c(no1)CO)N,2.854,59.7,-0.2143,-0.0066,0.2077,889.4128,0.108458,27.139,-1351.521354092,-1359.392826988,-1367.09738249,-1257.039833998
CCCC1(CCC1)C=O,2.6302,86.38,-0.245,-0.0193,0.2256,1487.6913,0.204078,37.108,-2168.4615159941,-2182.4543391851,-2195.495231223,-2015.3079044001
CCc1cccn1CC,2.0205,90.06,-0.1908,0.0469,0.2377,1286.1535,0.194917,35.747,-2132.065993994,-2145.608265723,-2158.056161756,-1984.472739649
CCC12CC1C(=N)O2,3.08,70.7,-0.2567,0.0226,0.2793,993.1362,0.141857,28.866,-1639.2310930471,-1649.5423209351,-1659.025864452,-1525.5754079491
OC12CC1CNC(=O)C2,3.8731,71.54,-0.2306,0.0343,0.2648,1085.3725,0.148906,31.682,-1765.823503689,-1776.765378122,-1786.841290135,-1643.0764681991
COC1C2OC(=N)C12O,1.7006,67.05,-0.2465,0.007,0.2534,1059.4567,0.122045,31.585,-1536.8548822241,-1545.613025337,-1554.5029453401,-1427.97203058
CN=C(C#C)OCC#C,1.0267,83.02,-0.2571,-0.0285,0.2286,1565.3152,0.119821,35.189,-1627.309677065,-1635.21315292,-1644.103072923,-1520.191380729
CC1OCC2OC12C,2.255,67.39,-0.2506,0.0863,0.3369,859.9635,0.153077,29.512,-1709.8785663031,-1720.991750693,-1731.068290215,-1589.374875488
CCCC1N(C)C1(C)C,1.2132,94.12,-0.2096,0.0786,0.2883,1662.0855,0.237557,42.59,-2343.924327556,-2359.7068064151,-2374.526686468,-2170.9244888191
CNC1CN(C=O)C1=N,4.7779,76.83,-0.234,-0.0275,0.2064,1330.6113,0.147997,32.344,-1704.710402179,-1714.9846070361,-1725.060519049,-1582.811131348
OC1C2C(O)CCC12O,1.766,70.27,-0.237,0.0607,0.2977,1053.6313,0.159449,33.902,-1802.1148591951,-1813.634041908,-1824.302949926,-1672.7457212281
CC12OC1(C)C1OCC21,1.4681,74.68,-0.2418,0.0752,0.317,1024.6969,0.157994,32.105,-1832.880370447,-1844.5376051401,-1855.206513158,-1703.7446658281
CC(OC(=N)C=O)C=O,0.92,68.4,-0.2686,-0.0873,0.1814,1526.6703,0.120329,32.903,-1585.535775426,-1593.667037048,-1602.556957051,-1477.958142502
CC(C#N)(C#N)NC=N,4.5644,71.6,-0.2735,-0.0194,0.2541,1120.2045,0.111555,33.224,-1523.00826863,-1530.448642843,-1538.745566841,-1420.904396713
CC1OC(=O)CC11CC1,4.4206,75.12,-0.26,0.0175,0.2775,1138.189,0.159367,31.998,-1888.385424024,-1900.066504059,-1910.735412077,-1759.540883581
CCCOCC1(CC1)O,1.9662,84.09,-0.2426,0.0819,0.3246,1992.1668,0.20339,38.698,-2100.2952133241,-2114.0357778971,-2127.076669935,-1947.067555668
CC1(O)C(O)C1(O)C=O,2.0797,67.52,-0.2462,-0.0349,0.2114,1115.2995,0.131764,35.826,-1626.3947689431,-1635.447841286,-1644.930757294,-1511.0115515681
NC1=C(O)N=NNC1=O,2.0433,67.76,-0.2129,-0.0552,0.1578,1002.566,0.090959,28.641,-1304.143169574,-1311.009373052,-1318.12030504,-1213.395955539
CC12C3C4C3C1N1C4C21,1.9556,75.95,-0.2164,0.0703,0.2867,835.7157,0.14998,26.796,-1809.8238072601,-1821.9523012121,-1832.028213225,-1686.0495395371
C1CC1C2(CC2)C#N,3.9977,72.7,-0.267,0.0329,0.2999,934.6755,0.142454,29.074,-1695.965436755,-1706.214541252,-1715.698084769,-1582.717004998
CC(C)C1OC(=N)C1O,1.3092,76.84,-0.2685,0.0134,0.2819,1284.8933,0.169166,36.044,-1877.9060237241,-1889.449051779,-1900.710955802,-1743.367466615
C1NC11C2CCC1OC2,1.7991,77.45,-0.2359,0.0781,0.314,966.1372,0.174509,29.464,-1913.975868553,-1927.250193939,-1938.512097962,-1777.3608841631
CC1(C)NC1(CN)C#N,4.1823,80.85,-0.2444,0.0227,0.2672,1237.6601,0.170024,37.467,-1872.08525024,-1883.439398086,-1894.701302109,-1737.323299927
OCC(C=O)C(O)C=O,1.9215,65.73,-0.2571,-0.0418,0.2153,1341.3597,0.132197,34.506,-1636.6313232601,-1645.503045502,-1654.98596151,-1522.31173364
CC12CC1C1C(C#N)C21,4.4746,80.28,-0.2285,0.0225,0.251,1110.6325,0.147589,31.306,-1816.8575556411,-1827.8571609021,-1837.933072915,-1694.4719653351
CCC1CC(O)C1OC,1.3063,82.44,-0.2393,0.0688,0.3081,1446.8211,0.204443,37.897,-2100.9528427561,-2114.936253312,-2127.976517841,-1946.9734293181
OC1CCC2=C1CCC2,1.3155,85.12,-0.2197,0.0314,0.2511,1215.3286,0.184885,32.416,-2056.578543821,-2069.9777434981,-2081.832643526,-1914.6987589211
CC12CC1(OC2)C#C,2.1709,72.95,-0.226,0.0162,0.2422,891.5183,0.1284,29.65,-1591.447537715,-1600.769811419,-1609.660358931,-1484.631073208
O=C1C2OC2C11CN1,1.3431,59.14,-0.2484,-0.0401,0.2083,768.9356,0.095139,24.198,-1307.2700469211,-1314.754346764,-1321.865906261,-1219.26881227
COC1(C)C=CC2CC12,0.9235,83.8,-0.2304,0.0127,0.2432,1120.251,0.181845,34.518,-2029.059764135,-2042.150856893,-2054.005756921,-1887.391449768
CC(C)Cc1nc[nH]n1,2.4605,80.67,-0.2546,0.0107,0.2653,1432.4961,0.172416,33.213,-1904.52746554,-1916.6189364611,-1927.880840484,-1769.7297472141
c1c(con1)OCC#N,2.1045,65.01,-0.258,-0.0272,0.2308,1457.3402,0.089218,26.669,-1372.7888891201,-1379.545278523,-1386.655583002,-1283.714614079
OC12C3OC1C(=N)OC23,3.413,62.35,-0.2418,-0.0029,0.2389,901.8767,0.101405,26.664,-1413.8618632061,-1422.097291322,-1429.801219315,-1316.634363728
Cc1c(n[nH]n1)C=O,3.3187,62.14,-0.2577,-0.0615,0.1962,903.1409,0.096613,24.779,-1314.506480709,-1321.566584468,-1328.678143965,-1226.906224309
c1c2c(no1)NCCN2,4.3913,70.99,-0.2071,0.0089,0.2161,1020.1421,0.128612,27.243,-1569.484722715,-1579.438270473,-1588.327562967,-1458.875593812
OCC1CC1C1CCC1,1.3252,87.1,-0.256,0.078,0.334,1629.7089,0.206007,35.952,-2143.615924648,-2158.0191387251,-2171.060030763,-1989.7174598711
CC1CC2COC1C2,1.575,73.13,-0.2361,0.0811,0.3172,828.3393,0.180289,27.919,-1900.705308221,-1914.1835740321,-1925.446105564,-1766.4434825811
OC1C2(O)CCC12C=O,3.8703,72.05,-0.2346,-0.0221,0.2126,1095.9511,0.134035,32.859,-1670.2243900661,-1679.826532784,-1689.309448792,-1554.667980207
CC1(OC1C(N)=O)C=O,4.2485,68.1,-0.2621,-0.047,0.2151,1261.2264,0.120715,33.871,-1588.374626142,-1596.495220111,-1605.385140114,-1480.417977782
CC1C(O)C2(CN2)C1O,2.4306,75.59,-0.2452,0.0506,0.2958,1119.7621,0.17041,35.153,-1845.3332865521,-1857.363261591,-1868.625165614,-1709.790715043
c1(c(c([nH]c1O)O)O)O,0.9365,60.13,-0.1576,0.0461,0.2037,1128.7059,0.098452,34.612,-1400.3716747241,-1406.695710426,-1414.399638419,-1304.810211641
NC1=NCC(OC=N)O1,2.9898,68.85,-0.2364,0.0134,0.2498,1307.2002,0.125391,30.294,-1541.67666138,-1550.635607373,-1559.524899867,-1432.585476748
O=C1C2CNC22COC12,3.3618,69.37,-0.2351,-0.0389,0.1962,958.5939,0.125342,27.32,-1585.7114779461,-1595.508148454,-1604.397440948,-1475.7744111821
C1C2C3CCC4C1C2C34,0.0955,83.18,-0.2499,0.0819,0.3318,880.8918,0.187605,27.401,-2072.642146712,-2087.4864996161,-2099.341399644,-1929.080637692
Cc1cnno1,4.0664,44.67,-0.2707,-0.0356,0.2351,466.4947,0.073075,17.83,-980.123249843,-985.752005573,-991.085832073,-915.682468106
OCC12C3CC4C(C14)C23,1.5854,77.36,-0.2207,0.0648,0.2855,1035.0178,0.160881,29.77,-1882.1818700501,-1894.4352382931,-1905.103518802,-1752.9978472381
C1CC(C1)(C#CC#N)O,4.2838,84.06,-0.279,-0.0503,0.2287,1505.5403,0.123587,32.092,-1659.6094478221,-1668.3167627061,-1677.206682709,-1551.438818893
NC(=O)N1CCC2CC12,3.7429,76.59,-0.2166,0.0607,0.2773,1173.0654,0.161792,31.754,-1836.22311089,-1847.924898722,-1858.59380674,-1707.28883666
O=CC12CC1CCCC2,3.0869,83.15,-0.2448,-0.0126,0.2322,1183.0979,0.184507,32.278,-2054.091098145,-2067.620819694,-2079.475719722,-1911.969094771
OC1CN2CCC12,1.5127,59.65,-0.2097,0.0599,0.2697,657.5896,0.138048,24.264,-1465.8246284781,-1476.037964962,-1484.929139983,-1360.236826593
OC12CC1(C=O)C(=O)C2,2.8032,69.64,-0.2464,-0.0424,0.204,1012.8337,0.110315,30.471,-1559.6391065051,-1567.757190438,-1576.054114436,-1457.667638987
OC1(C#N)C2OC1C=C2,1.226,65.83,-0.2607,-0.0254,0.2354,904.7941,0.10015,28.357,-1466.721338839,-1474.5670838661,-1482.2710118591,-1370.115073271
O=C1NC2=CCC3C1C23,3.0817,74.77,-0.2189,-0.0251,0.1938,916.9091,0.127089,26.329,-1660.06878441,-1670.3034562,-1679.193376203,-1549.735759467
NC=[NH+]C1=C[N-]C(=N)O1,7.5528,102.08,-0.1663,-0.0642,0.1021,1411.3222,0.113313,30.349,-1453.044780184,-1461.128351122,-1469.42527512,-1350.348539771
CC1CCOC2(CC2)C1,1.2511,85.97,-0.2384,0.0858,0.3242,1266.7386,0.206987,34.889,-2167.890482804,-2182.9168133181,-2195.957705356,-2012.4263830721
CC(C)C(=O)OCC#C,1.5751,77.87,-0.2692,0.0109,0.2801,1479.0995,0.155534,36.846,-1864.5143541551,-1874.781656413,-1885.4505644311,-1738.489211649
CC1(C2(N1)CC(=O)C2)C,2.8863,80.36,-0.2382,-0.0238,0.2144,1299.3793,0.168117,35.539,-1921.263758079,-1933.1719963721,-1944.433900395,-1786.4447044471
C#CC12NC1C1OC21,2.9515,65.37,-0.2225,0.0132,0.2356,815.9795,0.093902,25.595,-1309.783847975,-1317.2700303451,-1324.381589842,-1221.832814044
OC1(CCOC1=O)C=O,4.3602,61.99,-0.2651,-0.0555,0.2096,1025.2446,0.11159,29.628,-1538.9821377341,-1547.189327945,-1555.486251943,-1436.43712699
CN1CC11C2NC2C1=O,4.7259,74.78,-0.2248,-0.0242,0.2006,1056.329,0.135127,30.561,-1642.725063159,-1652.752656979,-1662.235572987,-1526.707434185
CC1COC2(C)C(O)C12,1.2033,77.72,-0.2318,0.077,0.3088,1114.6957,0.181931,35.29,-1981.7531156431,-1994.620187688,-2006.475087716,-1839.8720757251
OC1C2COCC(=O)C12,2.8112,68.03,-0.2303,-0.0215,0.2088,997.2677,0.136821,29.856,-1681.8533868541,-1692.102491351,-1701.585407359,-1565.762966836
CCOC1(C)CC2NC12,1.9649,82.85,-0.2262,0.0872,0.3134,1325.2244,0.192702,36.104,-2019.3653775941,-2032.947809899,-2045.395705932,-1871.378047597
CCC1=CCC2(C)OC12,1.7728,84.66,-0.2317,0.0111,0.2428,1336.8288,0.1815,34.751,-2042.4614738481,-2055.3862767211,-2067.241176749,-1901.0849511661
CC(CO)N(C)C(N)=O,3.5224,76.06,-0.225,0.0607,0.2858,1348.2387,0.181213,39.224,-1908.6897327371,-1920.457409014,-1932.312309042,-1768.1848200561
OC1(C=O)C2OC1C2=O,1.0341,59.52,-0.2683,-0.0694,0.1989,1007.6906,0.086033,28.341,-1339.3872125591,-1346.173094885,-1353.283399364,-1249.6910760991
OC1C2C3CC4C2C1N34,1.8297,73.26,-0.232,0.0645,0.2965,889.1795,0.151043,26.664,-1757.502734349,-1769.5929502521,-1779.668234756,-1633.624300132
C1CC1C(=O)OCCO,1.9805,74.18,-0.2719,0.0093,0.2812,1659.546,0.15817,33.961,-1823.0749148131,-1833.924545423,-1844.593453441,-1696.07525083
OC1CNC1C(=O)C#C,3.5532,72.45,-0.2333,-0.0709,0.1623,1183.451,0.123026,31.925,-1587.329196148,-1596.0609838831,-1604.9502763771,-1478.9954148791
CC12COCC1N2,1.274,59.95,-0.2445,0.0925,0.337,662.2511,0.138519,24.246,-1490.9864843601,-1501.245629001,-1510.136804022,-1385.051669998
CC1CCC(=O)C(C)C1,2.8931,85.84,-0.233,-0.0095,0.2235,1352.1277,0.206169,36.269,-2198.2732135661,-2212.788751754,-2225.829643792,-2043.5778123591
CC1CC=CC(=O)N1,4.2634,71.19,-0.2383,-0.0306,0.2077,961.935,0.144043,28.314,-1686.1838264631,-1696.6625992541,-1706.146142771,-1572.1779913431
CN1C(CC1C=O)C=O,3.3373,74.0,-0.2291,-0.0481,0.1811,1291.009,0.144601,32.862,-1739.340113853,-1749.379002835,-1759.454914848,-1618.658837991
CN1CCC2NC(=O)C12,3.3125,75.67,-0.2039,0.0307,0.2346,1038.7557,0.161283,30.968,-1828.757008808,-1840.583043422,-1851.25195144,-1699.320099869
CC(C)Cn1ncnn1,3.0184,77.1,-0.2867,-0.0222,0.2645,1357.4399,0.160165,31.761,-1766.059447073,-1777.370924307,-1788.039832325,-1637.6861658891
N=C1ON=CC(=O)N=C1,2.005,66.46,-0.2796,-0.1138,0.1659,967.3519,0.076825,26.19,-1251.335777188,-1257.473442717,-1263.9913787,-1167.876452679
CCC1=C(C)CCC1O,1.2292,89.73,-0.2202,0.0312,0.2513,1345.2086,0.204901,38.059,-2181.5224883201,-2195.5015063131,-2208.541770842,-2027.8198063511
CC1C=CC2OC1C2=O,2.2932,72.76,-0.2378,-0.0229,0.2149,964.8824,0.136238,29.351,-1735.1332935171,-1745.523587539,-1755.0065035471,-1618.9776125631
CC12CC1C1(CO1)C2,2.1493,72.51,-0.2544,0.085,0.3394,945.2799,0.15322,29.061,-1734.407265604,-1745.7607859411,-1755.837325463,-1613.9167524781
CCCC(O)C(C)C#C,1.7016,88.81,-0.2539,0.0531,0.3069,1774.6446,0.20182,41.7,-2146.9988256671,-2160.1809072301,-2173.221799268,-1994.367301561
c1[nH]c(=O)c(=O)ncn1,5.1651,64.04,-0.2626,-0.0834,0.1792,928.7733,0.079322,25.341,-1309.338316585,-1315.597091351,-1322.115027334,-1225.673796633
CC1(C)C2C3OC2(C)C13,1.8662,82.27,-0.2238,0.081,0.3048,1108.4197,0.179982,35.015,-1988.552803167,-2001.6495435061,-2013.504443534,-1846.4941782021
Cc1ccnc(c1)C#N,6.11,82.39,-0.2766,-0.0611,0.2155,1224.4746,0.114388,28.281,-1666.311871451,-1674.7317872131,-1683.028083702,-1564.3742894191
OCC12COC1C2C=O,2.5186,69.78,-0.2414,-0.029,0.2124,1196.7919,0.13436,31.402,-1654.0879961311,-1663.7522622401,-1673.2351782481,-1539.02229831
CC1(CC2OCC12)C=O,1.4547,75.39,-0.2477,-0.0256,0.222,1142.2197,0.158034,31.868,-1844.8306518431,-1856.356109646,-1867.025017664,-1716.512591451
NC1=NC(=N)N=C(N)O1,6.8739,70.05,-0.2233,0.003,0.2263,1080.2169,0.103425,29.87,-1390.135747916,-1397.675268551,-1405.379196544,-1293.004257315
CC1C(C)C1(C)C1CC1,0.1825,93.58,-0.2342,0.0814,0.3156,1409.0689,0.227332,40.235,-2328.9820832481,-2344.4514351161,-2358.678319164,-2162.468177535
CCC1C(CO)C1C=O,3.0721,80.48,-0.2483,-0.0275,0.2208,1435.5432,0.180502,36.931,-1982.406980021,-1994.5674769321,-2006.42237696,-1842.1900939711
CC(C)(C#C)C#C,0.6206,68.3,-0.2614,0.033,0.2944,776.0986,0.121207,30.83,-1497.535168284,-1505.6576447801,-1513.955823796,-1400.002699432
CC(CC#N)CC(N)=O,6.7695,76.53,-0.2591,0.0168,0.2759,1653.3799,0.157598,36.726,-1852.956893393,-1863.215410525,-1873.884318543,-1726.240235969
OC1CC2(CC1O2)C#C,2.0113,74.52,-0.2495,0.013,0.2624,1091.8665,0.135812,30.895,-1699.883602951,-1710.1841631861,-1719.667079194,-1583.7574149201
OC1C2OCC2C1C#N,4.3511,68.3,-0.2587,0.0127,0.2714,989.7208,0.124567,29.211,-1602.7878803631,-1612.011635154,-1620.901555157,-1493.932011606
CC1=Cc2c[nH]cc2C1,1.3879,88.73,-0.1816,0.0162,0.1978,1209.6648,0.150123,30.366,-1885.882290623,-1897.1021515431,-1907.178063556,-1763.1446677681
CNC(=O)C(C)CCO,2.4394,80.51,-0.2417,0.0352,0.2769,1774.206,0.192177,39.64,-2020.65428108,-2032.961615097,-2045.40951113,-1874.890842979
CCC1OC(=O)NC1=N,2.2676,71.29,-0.2722,-0.0052,0.2671,1225.6602,0.136873,31.105,-1685.6247159441,-1695.4063262361,-1704.889242244,-1569.996770059
OC1CCCC(O)C1=O,1.9842,71.35,-0.2707,-0.0377,0.233,1165.5113,0.159791,33.028,-1834.9762505071,-1846.5312012331,-1857.2001092511,-1705.825485672
CCC1C2CC2OC1=O,4.0179,74.49,-0.2648,0.0085,0.2732,1156.9733,0.159824,31.427,-1884.16479849,-1895.8822740471,-1906.5511820651,-1755.3961866361
C#CC(CO)(C=O)C=O,4.1677,68.42,-0.2524,-0.0607,0.1917,1122.9989,0.106836,34.667,-1534.2256195141,-1541.1006081181,-1549.3975321161,-1433.997999507
N=COC1C=CC2OC12,4.702,72.48,-0.2555,-0.021,0.2345,1233.5317,0.124163,28.556,-1604.196638068,-1613.523304335,-1622.413224338,-1495.493253998
CC1CC(CCO)C1,1.4295,79.16,-0.2611,0.0812,0.3423,1523.0948,0.199704,34.373,-2008.7629855301,-2022.4276215141,-2034.876145056,-1863.5216349171
CC12C3CCC(C13)C2=O,3.3719,79.07,-0.2288,0.0068,0.2355,1013.5549,0.160591,30.438,-1923.0672189451,-1935.0796237321,-1945.74853175,-1793.9440645061
O=C1CNC2CCC1C2,3.463,77.34,-0.2203,-0.0095,0.2108,1003.1645,0.174991,29.869,-1946.779529037,-1959.9302351501,-1971.192139173,-1810.43876608
Cc1c(=O)ncoc1F,3.5407,62.43,-0.2625,-0.0505,0.212,1021.3132,0.088542,27.187,-1401.712033948,-1408.509838945,-1415.6207709331,-1312.248075818
CCOC12CC3C1N3C2,2.0678,78.68,-0.2237,0.0764,0.3001,1288.9305,0.170742,31.74,-1878.787673869,-1891.351031558,-1902.612308072,-1743.575799603
CC(N)C1=NC(O)=CO1,0.2978,71.25,-0.2146,0.004,0.2186,1303.9963,0.136559,32.571,-1657.682995192,-1667.2537624601,-1676.736678468,-1542.331153267
CCC12C3OC1C(C)C23,1.9109,81.75,-0.2226,0.0818,0.3044,1182.708,0.181875,33.481,-2000.9661862051,-2014.182153254,-2026.036425773,-1859.256456244
CC1CCC2COC2C1,1.905,84.39,-0.2369,0.0731,0.31,1252.3449,0.208375,33.293,-2166.6643302181,-2181.8381253471,-2194.879017385,-2011.3131821061
OC1C2CC(=N)OC12,3.2222,61.36,-0.2462,0.0281,0.2743,787.5329,0.119831,26.175,-1471.2958794491,-1480.309418725,-1488.606970232,-1370.1916293691
O=C1CC2OC2CO1,2.9421,56.54,-0.2652,0.0066,0.2717,823.5368,0.108239,24.077,-1419.3381342491,-1427.760560047,-1435.465115549,-1324.807668453
OC1=NOC(=O)C(=N)N1,4.0524,60.58,-0.257,-0.0639,0.1932,1038.546,0.07825,27.126,-1233.145546296,-1239.231756087,-1245.74969207,-1149.366819706
CC(O)C1OC1CCO,0.5018,76.05,-0.2636,0.0697,0.3332,1735.7408,0.179333,38.13,-1917.2370328261,-1929.093815381,-1940.9487154091,-1777.590552457
CCC1COCC(O)C1,0.3749,82.07,-0.2407,0.0718,0.3125,1502.2733,0.206355,36.473,-2119.7323045991,-2134.161874054,-2147.202766092,-1965.018078122
OC1CCOCCOC1,0.8853,74.49,-0.2403,0.0709,0.3112,1224.1479,0.183593,33.94,-1918.7825874931,-1931.923253462,-1943.777525981,-1776.582773003
N#CC1C2CCCCN12,3.0566,78.85,-0.2412,0.0124,0.2536,1033.9816,0.162216,30.383,-1865.200221492,-1877.1963110451,-1887.864591554,-1735.830456016
C(C#CC#CCO)O,0.0006,82.22,-0.2314,-0.026,0.2054,2065.9464,0.104522,31.015,-1414.985104316,-1421.4264842011,-1429.131039703,-1324.823356178
CC(O)CC(=O)C#C,3.4616,68.88,-0.2599,-0.0696,0.1903,1207.6035,0.127224,32.01,-1576.0421917651,-1584.656635317,-1593.54655532,-1470.300650175
CCC1C2CC1(C)O2,1.9562,75.38,-0.2288,0.0855,0.3143,1050.1592,0.175899,31.66,-1852.8652770791,-1865.4223596781,-1876.684263701,-1719.8954924701
CC12OC(=O)C1N1CC21,3.7111,67.88,-0.2571,-0.0127,0.2444,944.068,0.124031,28.58,-1603.3815038771,-1613.022552153,-1621.912472156,-1493.392981375
O=C1NC=NCC1C#N,3.9636,67.37,-0.2784,-0.0488,0.2296,984.6432,0.103293,27.393,-1488.251800138,-1495.977063437,-1503.68099143,-1391.875202864
CCC1CC1CCOC,0.9398,91.4,-0.2492,0.0911,0.3402,2210.4087,0.227175,39.693,-2278.0270974301,-2293.2172077931,-2307.444091841,-2112.2806352241
C(C1CC1)C1CO1,1.6933,64.19,-0.2588,0.0985,0.3573,911.6136,0.14829,26.114,-1589.1954079141,-1599.8134877031,-1609.297658729,-1478.123177369
C1CC12C=C(CO2)CO,2.3541,81.1,-0.2048,0.0237,0.2285,1353.7959,0.158041,33.095,-1849.2746705811,-1860.5560273831,-1871.224307892,-1721.1862784831
CC12OCC3OC1C23O,2.1147,67.42,-0.2141,0.0592,0.2734,926.5654,0.135249,30.218,-1651.5704300231,-1661.88228542,-1671.365201428,-1535.0081232371
CC12CC1(O)C(O2)C=O,3.2655,70.41,-0.2372,-0.0301,0.2072,1106.3208,0.132456,32.918,-1660.3185329921,-1669.8102341261,-1679.2931501341,-1544.991163918
OC1C(NC=O)C1C#N,4.2116,68.47,-0.258,0.0032,0.2611,1197.4926,0.111771,31.362,-1522.6104279241,-1530.340083786,-1538.637007784,-1421.004170644
CC(C)N=COCCO,2.553,85.52,-0.2543,0.0186,0.273,2184.8838,0.19111,38.95,-1999.4231415741,-2011.9708115381,-2024.418707571,-1853.566832141
Cc1c(cc(=O)[nH]n1)N,5.2197,77.17,-0.219,-0.0394,0.1797,1159.3056,0.126095,31.26,-1612.150314643,-1621.310063516,-1630.199983519,-1502.250898419
C#CC1COC11COC1,2.1928,73.75,-0.2515,0.0291,0.2806,1117.7865,0.134412,30.855,-1685.6931144251,-1695.532455545,-1705.015371553,-1570.727818044
c1c(nc(o1)CC#N)O,3.4685,64.8,-0.2344,-0.02,0.2144,1280.4481,0.089794,27.767,-1415.7205448641,-1422.39347557,-1429.504407558,-1326.735376101
CC1C2CC1(O)C21CC1,1.3856,83.87,-0.2501,0.0734,0.3235,1129.5185,0.181653,34.871,-1996.5002046521,-2009.648400729,-2021.502673248,-1854.4290295071
C1OC1C12C3C4C(C13)N24,0.8762,70.97,-0.2198,0.0528,0.2726,1005.8223,0.12411,26.611,-1577.0192232781,-1586.9552007841,-1595.845120787,-1467.4222663921
C#CC1(CO1)C1CN1,2.0887,67.03,-0.2486,0.0155,0.2641,906.2509,0.117689,28.326,-1466.8907662691,-1475.44936152,-1483.746913027,-1366.5960027991
C1C2CC1OC=NC2,2.2282,68.14,-0.2408,0.034,0.2748,757.7207,0.145351,25.13,-1649.52663321,-1660.7370814951,-1670.219997503,-1534.621577693
CC(O)C1CN=CO1,2.1131,63.85,-0.2515,0.0204,0.2719,926.6539,0.142753,28.765,-1610.033726786,-1620.229493018,-1629.713036535,-1496.362353963
C(CC(=O)N)C(=O)N,2.1282,62.23,-0.245,0.0286,0.2736,1324.5324,0.129416,32.361,-1536.3033018131,-1544.650426531,-1553.540974043,-1430.960228438
CC1NC1(CO)CC#C,2.0268,81.04,-0.2425,0.0436,0.2861,1317.108,0.168354,37.659,-1886.822299105,-1898.1193436321,-1909.381247655,-1752.964589261
c1cocc1N2CCC2,1.8176,79.3,-0.1847,0.0297,0.2145,1279.7267,0.149546,29.091,-1799.4379058011,-1810.6113310551,-1820.686615559,-1677.167777151
Cc1ccc(=O)oc1F,4.5285,69.64,-0.2326,-0.0584,0.1742,1120.4773,0.099801,28.445,-1523.1563607541,-1530.727256839,-1538.431184832,-1427.390329737
CC12OC3C=CC1C23,1.4544,68.87,-0.2199,0.0035,0.2235,751.8428,0.131143,25.723,-1613.23778774,-1623.521405232,-1632.411952744,-1505.241606313
CC(C)COC(=O)C#C,2.1112,80.44,-0.2776,-0.0398,0.2378,1690.2716,0.155608,36.727,-1863.0955563061,-1873.430629536,-1884.099537554,-1736.501890646
CCC1(O)C2CC1(O)C2,1.8182,78.33,-0.2486,0.0659,0.3146,1098.1278,0.181533,36.055,-1957.1873933111,-1970.151101742,-1982.00600177,-1815.079195135
CCC12CC1C(C)(C)C2,0.2575,93.29,-0.2413,0.0859,0.3272,1414.877,0.227593,39.356,-2334.780266408,-2350.6782069231,-2364.905090971,-2167.2209307011
CC12CCCC1(N2)C=O,3.2933,79.74,-0.2422,-0.0231,0.2191,1130.3255,0.171345,33.093,-1935.0538958631,-1947.4377859781,-1958.699690001,-1799.4830864491
CCC1(O)C2CC(O)C12,2.3104,78.41,-0.2403,0.0637,0.3039,1197.6693,0.180947,36.587,-1964.0617544061,-1976.771321692,-1988.62622172,-1822.416657872
Cc1c[nH]nc1C=O,5.4834,66.39,-0.2441,-0.0462,0.1979,926.2465,0.108178,25.991,-1435.74686709,-1443.583826991,-1451.288382493,-1341.796847119
CCNC1=NC2CC2O1,1.4581,78.09,-0.21,0.0592,0.2692,1449.1208,0.160295,31.955,-1817.375878075,-1828.914513567,-1839.583421585,-1688.748455746
CC1C(O)CC=C1C,1.6077,76.73,-0.2337,0.0254,0.2591,978.4562,0.176774,32.704,-1902.283493356,-1914.7018964661,-1925.964427998,-1769.156831497
c1nn2c(nnc2o1)N,4.523,61.11,-0.2264,-0.0341,0.1923,912.6896,0.080672,24.294,-1217.590853204,-1224.227388388,-1230.744696862,-1132.918553798
CC(=O)OC1CC1O,1.2826,62.02,-0.2519,0.005,0.2569,1096.0266,0.127506,30.631,-1541.9810032451,-1550.615527085,-1559.506074597,-1436.663657739
CCC1CC=CC1C#N,4.008,83.75,-0.264,-0.0012,0.2628,1265.9353,0.171766,33.344,-1999.090561804,-2011.2353709901,-2022.497275013,-1864.487371268
OC(C#N)C#CC1CN1,3.7625,77.57,-0.2576,-0.0198,0.2378,1752.2323,0.111815,31.826,-1523.6439352471,-1531.185338409,-1539.482262407,-1422.963881251
CCOC1(C)CC2CC12,1.0065,86.06,-0.2389,0.0894,0.3282,1339.3026,0.204382,36.765,-2146.1366283011,-2160.571217828,-2173.612109866,-1991.695995748
O=C1CC2C3OC2C3O1,2.6048,64.22,-0.2597,-0.0029,0.2568,969.9124,0.113964,25.321,-1541.8291460671,-1551.1871877841,-1559.4841117821,-1438.199799771
CCC1=CCC(O)C1C,1.6251,87.81,-0.2337,0.0239,0.2576,1336.1986,0.205552,37.436,-2178.1389597921,-2192.4285947401,-2205.469486778,-2023.7303301981
CC1CC11COC11CC1,1.7681,83.16,-0.2199,0.0764,0.2963,1209.0394,0.181174,34.381,-2007.763991202,-2020.839396235,-2032.693668754,-1866.1690953881
CC1C2C3C(C)C2(O)C13,1.2903,83.16,-0.2498,0.0783,0.3281,1183.4952,0.181492,34.459,-1996.648296776,-2009.8473210821,-2021.70222111,-1854.5118606951
C#CC1CN=COCO1,1.3125,70.8,-0.2492,0.0077,0.2569,1017.6777,0.124631,29.85,-1597.264546145,-1606.4613180491,-1615.3512380521,-1488.064802456
CC(O)C(C)(O)CO,2.0802,66.58,-0.2581,0.0519,0.3101,1041.9134,0.174365,36.952,-1785.3007555401,-1796.942302508,-1808.20483404,-1652.385564214
CC(C)C12CCC1O2,1.7754,74.48,-0.2441,0.0814,0.3255,1000.6743,0.175862,31.944,-1872.2860531201,-1884.7703446751,-1896.032876207,-1739.353291542
CC12C=CC3C4C1N4C23,1.7689,77.25,-0.2386,0.0044,0.243,866.9424,0.149893,27.612,-1817.7912890331,-1829.7421979381,-1839.818109951,-1694.1575833261
Cc1nccc(n1)C=O,3.1967,76.65,-0.2555,-0.089,0.1664,1187.4405,0.112809,28.275,-1606.436845198,-1614.740671795,-1623.037595793,-1504.369368803
C1NC11CC2CCC1O2,2.0878,76.96,-0.241,0.0763,0.3173,1010.5484,0.174669,29.298,-1918.473225556,-1931.810301842,-1943.071578356,-1781.90593185
CC1=CNCCC1=NO,2.3908,85.59,-0.1831,-0.0062,0.1769,1216.2375,0.160729,33.635,-1802.119879267,-1813.5524657381,-1824.221373756,-1672.9691144321
C(c1c(n[nH]n1)N)O,1.4749,59.61,-0.2135,0.0029,0.2165,879.4122,0.109938,27.158,-1315.278944288,-1323.107746572,-1330.812302074,-1220.471119514
CC12CC1C(CO)C2=O,3.8468,76.24,-0.2437,-0.0198,0.2238,1227.2193,0.158241,33.709,-1856.2575907331,-1867.4441936761,-1878.1131016941,-1727.9941236241
CCC1(CN1)C#N,4.8629,61.46,-0.2728,0.0227,0.2955,762.0576,0.12523,26.386,-1433.885047887,-1442.6162081131,-1450.914387129,-1335.5430924251
OC1CCNC1=O,3.7646,53.56,-0.2508,0.0249,0.2757,677.2732,0.115455,23.825,-1352.9181891261,-1361.339987415,-1369.044542917,-1260.379436896
COC12CC1OC21CC1,1.2733,75.69,-0.2237,0.0742,0.2979,1071.7663,0.157261,32.788,-1811.4082674851,-1822.916155036,-1833.585063054,-1682.62145787
CC1(CC2NC12)OC=N,2.5464,77.9,-0.2409,0.0232,0.2641,1246.4045,0.158611,32.993,-1782.599329295,-1794.043210928,-1804.712118946,-1653.651877376
CCC1CC2CCC1C2,0.0865,91.04,-0.2801,0.0777,0.3578,1269.3245,0.233052,34.21,-2361.8422195421,-2378.8138279561,-2393.040084495,-2193.2933021421
CCCC1(O)COC1=N,1.2292,76.19,-0.2666,0.0178,0.2844,1353.324,0.16936,35.718,-1876.3215634991,-1887.897222022,-1899.159126045,-1741.857679961
CC(O)C#CCC#N,2.5281,69.87,-0.2753,0.0111,0.2863,1465.7955,0.116722,31.269,-1513.3985958041,-1520.955059182,-1529.252610689,-1415.521624511
c1[nH]c(c(n1)N2CC2)O,1.5586,72.56,-0.1908,0.0401,0.2309,1120.7982,0.126147,29.507,-1577.82117978,-1587.169181353,-1596.059101356,-1468.15143185
C(=O)C(C=O)(C#N)C#N,2.7008,62.21,-0.3119,-0.1159,0.1961,1035.8077,0.061654,29.521,-1268.8451608151,-1272.8907113381,-1278.8150238071,-1194.41945587
C#CCC1(CC1)CC#N,3.8286,81.08,-0.2726,0.0303,0.3029,1265.5739,0.145934,34.41,-1834.556446986,-1844.7070325701,-1854.782944583,-1713.6567979921
CCC(=O)C1CCCC1,2.4931,86.07,-0.2382,-0.0048,0.2334,1543.6088,0.206166,35.75,-2192.908011616,-2207.178821294,-2220.219085823,-2039.707336847
OC1C2CC(=O)CC12O,2.9503,67.7,-0.2378,-0.0107,0.2271,1034.0072,0.134693,32.174,-1690.5456415221,-1700.4540086321,-1709.9369246401,-1574.617118826
C1C2C3C4NC4C=C1C23,1.4854,81.91,-0.2244,-0.0083,0.2161,905.3524,0.150826,27.13,-1784.276033343,-1796.3411488861,-1806.41643339,-1660.613462222
CC12COCOCC1O2,0.2151,70.45,-0.2628,0.069,0.3318,1078.35,0.16001,31.164,-1796.5927799951,-1808.4847030541,-1819.1536110721,-1667.020329112
CC1(CC1)C1CC2CC12,0.2243,88.96,-0.2467,0.082,0.3286,1251.8714,0.206532,34.828,-2188.533646377,-2203.5593493821,-2216.60024142,-2033.548336012
OC12CC3C1COCC23,2.0067,74.83,-0.2411,0.0747,0.3158,967.0427,0.161443,29.529,-1833.8649320681,-1846.220584278,-1856.888864787,-1703.9705690681
C1OC1C12CC3C(C1)C23,1.5195,78.44,-0.2499,0.0809,0.3308,1079.8649,0.160324,29.167,-1864.8036358041,-1877.1505028881,-1887.819410906,-1735.523604115
C#Cc1nc(co1)CO,1.2041,76.18,-0.2313,-0.0347,0.1966,1377.0771,0.099896,29.836,-1492.8119080411,-1500.008808762,-1507.712736755,-1397.4819957791
CC1C2C3CCC2(C)C13,0.0792,89.85,-0.2752,0.0986,0.3737,1146.7173,0.207248,33.855,-2201.146577277,-2216.4006935581,-2229.441585596,-2045.5601132901
c1cnn(c1N)C(=O)N,1.0119,70.17,-0.2053,-0.0044,0.2009,1046.1424,0.114923,30.471,-1509.405128528,-1517.701425017,-1525.998349015,-1406.053768719
CCC(C)C(C)CCO,1.3518,93.06,-0.261,0.0814,0.3425,1981.9573,0.249932,43.892,-2417.4357518881,-2433.8438572201,-2449.256105769,-2238.4457122371
CC1CN1CC(O)CO,3.2851,79.59,-0.2279,0.0583,0.2862,1716.3531,0.19236,38.004,-1974.2794834531,-1987.3335531801,-1999.781449213,-1826.902719713
c1coc2c1[nH]cc2N,2.2097,74.89,-0.1705,0.0217,0.1922,1015.51,0.115433,28.973,-1580.820045291,-1589.413781046,-1597.710705044,-1477.647525547
CC1=CC2(CC2)C(O)C1,1.5487,86.89,-0.2189,0.026,0.245,1240.6724,0.182158,35.115,-2042.52296973,-2055.5124060301,-2067.366678549,-1900.9889422891
CC(C)(NC=O)C1CN1,2.6345,79.14,-0.2487,0.0258,0.2744,1302.409,0.18166,36.959,-1939.0649333911,-1951.495886681,-1963.3507867091,-1797.635699953
[O-]C(=O)C1(C[NH2+]C1)C#C,5.5293,70.57,-0.2609,0.009,0.2699,1061.6636,0.124214,31.056,-1606.660238402,-1615.739038614,-1624.628958617,-1497.4454344971
CC1(C)N2CC2CC1=O,1.6985,77.96,-0.2249,-0.0223,0.2026,1028.8144,0.170128,33.838,-1933.208391894,-1945.5376887261,-1956.799592749,-1797.53718104
CC1=CC2CC1C2,0.2766,69.38,-0.2118,0.0258,0.2377,683.3655,0.150181,24.313,-1648.601684944,-1659.921947304,-1669.40611833,-1536.348482461
Cn1ccc(n1)OC,1.9955,68.54,-0.2084,0.0311,0.2394,1010.7672,0.131276,28.002,-1548.133101481,-1557.341168547,-1566.231716059,-1441.460964044
Cc1cc([nH]c1)O,0.8606,59.72,-0.1782,0.0676,0.2458,766.9122,0.113849,26.021,-1399.334402347,-1407.347064768,-1415.05162027,-1307.3033048981
COC(=O)c1cnon1,2.6021,61.62,-0.303,-0.0761,0.2269,1238.7256,0.088601,26.767,-1327.440068708,-1334.0433459151,-1341.1536503941,-1238.2258591601
CCCC1COC(C)=N1,0.9848,84.64,-0.2391,0.0301,0.2692,1665.4472,0.193883,35.642,-2075.6824278171,-2088.9699308921,-2101.417826925,-1928.6325962661
C#CCCCCN1CC1,1.1598,90.14,-0.2333,0.0573,0.2906,2331.315,0.192277,37.203,-2063.2778299051,-2076.3381747221,-2088.786070755,-1916.8812352231
CNC(=N)NC(=O)OC,3.0912,73.42,-0.2161,0.0187,0.2348,1555.4149,0.146669,35.562,-1686.298033101,-1695.650427237,-1705.72633925,-1566.072956282
N#CC1C2CC1COC2,2.9224,75.72,-0.2681,0.0297,0.2978,1095.45,0.150509,28.646,-1802.6306715931,-1814.03439265,-1824.109677154,-1679.6859707681
CN1CC(C1)NCC#N,3.7574,81.94,-0.2243,0.0209,0.2452,1824.0068,0.170909,34.087,-1859.717675359,-1871.512962032,-1882.774866055,-1725.291442361
CC12C3N1CC2C31CC1,1.7127,83.43,-0.227,0.0908,0.3178,1071.8503,0.171484,31.448,-1928.180789786,-1941.081119808,-1952.343023831,-1792.146251221
CC1C(=O)CCC1=O,2.1527,64.72,-0.2403,-0.0417,0.1987,917.6474,0.129001,28.528,-1622.83240035,-1631.982109079,-1640.872029082,-1517.271581352
CC1=CC2CC2(C)OC1,0.9333,85.71,-0.2127,0.0214,0.2341,1218.3334,0.18225,34.447,-2039.2511378041,-2052.4300818221,-2064.28498185,-1897.1881202761
CC1=CCC23CC12CC3,0.2781,87.66,-0.2104,0.0273,0.2378,1063.3325,0.183945,32.216,-2076.836416868,-2090.5430959551,-2102.397995983,-1934.4383095341
CC(=O)C(=O)N1CC1,1.3069,64.0,-0.2403,-0.0671,0.1732,978.7413,0.116682,28.769,-1482.0011829891,-1490.055261004,-1498.352185002,-1382.558576741
CC1C=CC2CCC=C12,0.1577,89.76,-0.2247,0.0232,0.248,1160.8836,0.184813,31.724,-2105.8386278301,-2119.5704072771,-2131.425307305,-1963.5980252551
CC12CCC1=CC1CC21,0.4362,88.17,-0.2166,0.0196,0.2361,1024.2307,0.184161,32.035,-2073.375704733,-2087.2386335611,-2099.093533589,-1930.73224138
CC1(CCCCC=C1)C,0.2887,94.26,-0.2347,0.0253,0.26,1277.4076,0.230196,37.876,-2354.9760160641,-2371.2391668171,-2385.465423356,-2187.1048083841
CC1=CCC2(C1)CCC2,0.247,91.53,-0.2244,0.0347,0.259,1324.6908,0.206619,34.59,-2224.123446821,-2239.0631810931,-2252.104073131,-2069.305681359
CC1(C)OC(C=O)C1=O,3.5373,71.33,-0.2558,-0.0582,0.1975,1203.1668,0.131151,33.774,-1693.538231943,-1702.6207972091,-1712.1037132171,-1579.0561174921
OC1CC2CN2CC=C1,1.7329,80.45,-0.2235,0.0039,0.2274,1167.821,0.172854,32.124,-1906.8617990201,-1919.6115268821,-1930.872803396,-1770.8366730901
O=CC12CCC1(O2)C=O,3.5829,69.27,-0.2671,-0.076,0.1912,1073.6167,0.109682,29.567,-1545.3745719171,-1553.5089710841,-1561.805895082,-1443.2813676531
CC1=CCC2(CC12)C#N,4.5308,83.25,-0.2433,0.0041,0.2474,1201.3452,0.148493,31.342,-1869.0531267521,-1879.9485655191,-1890.024477532,-1746.8150010611
CC1(O)C2CC=CC12O,1.7704,76.18,-0.2178,0.0121,0.2299,1038.8316,0.158095,34.352,-1855.9394436701,-1867.412190717,-1878.081098735,-1726.733458043
c1cc-2cnnoc2c1,2.9164,78.9,-0.2142,-0.1036,0.1106,938.8504,0.089786,25.344,-1420.480200629,-1427.993993395,-1435.104925383,-1329.934416983
CC(C)CN(C=O)C=O,5.8746,77.83,-0.2508,-0.036,0.2148,1478.2595,0.168213,36.294,-1904.7163457491,-1915.9964475331,-1927.258351556,-1770.820985365
CC(C)(C#C)C(=O)C#N,3.459,75.96,-0.2831,-0.0892,0.1939,1164.2832,0.119915,35.592,-1667.3315735761,-1675.2632873361,-1684.153207339,-1559.7859436111
OC1CC2OC(=N)C12,2.5346,61.52,-0.2675,0.0099,0.2774,789.4968,0.119684,25.983,-1460.9520210931,-1470.043371485,-1478.340922992,-1359.771842424
Cc1cnc(o1)CC=O,2.6265,73.71,-0.2356,-0.0333,0.2023,1385.56,0.123092,30.054,-1658.0664031911,-1666.823918795,-1675.713838798,-1550.415351714
ON=C1C2CC1C2C=O,2.6396,74.48,-0.2407,-0.0331,0.2076,1189.2503,0.123164,30.057,-1562.565180972,-1571.728694899,-1580.617987393,-1453.527962114
CC1C2C3NC3CCN12,1.8328,81.58,-0.2087,0.0648,0.2735,1020.0223,0.185716,31.821,-1957.811764766,-1971.530366524,-1983.385266552,-1814.9034926151
C[NH+]=C(N)[C-](C#N)C#N,8.575,79.48,-0.2206,-0.02,0.2006,1289.9814,0.112734,33.914,-1545.286093148,-1552.4610310541,-1560.757327543,-1443.794042506
OC1CC(=O)C11COC1,4.0343,68.81,-0.2428,-0.0346,0.2082,1082.4078,0.134291,31.119,-1668.3167627061,-1678.0481722781,-1687.5304607771,-1553.2027466921
OC12CCC3C1CC23,1.4198,70.92,-0.2521,0.077,0.3291,774.3957,0.156062,26.707,-1742.0314999541,-1754.033864597,-1764.110404119,-1620.69259466
O=C1NC2C3NC(=C1)C23,4.5755,72.25,-0.226,-0.0573,0.1686,939.9513,0.114382,26.632,-1507.682616323,-1516.9264514021,-1525.2233754,-1403.8198366791
c1c(nc(cn1)F)O,1.0391,55.9,-0.2513,-0.0519,0.1994,815.4447,0.073578,22.093,-1195.12226595,-1201.2524013711,-1207.177968858,-1119.845658801
Cc1cnnn1CC#N,3.9523,71.43,-0.264,-0.0188,0.2451,1124.9343,0.113426,28.821,-1523.83658051,-1532.01302278,-1540.3099467781,-1421.4584871601
CC(=O)C(C)(C=O)C#N,2.5968,70.43,-0.2749,-0.0782,0.1967,1087.6142,0.119585,34.613,-1649.6740978251,-1657.5167053071,-1666.40662531,-1542.5106208411
CCC1=CNCCC1=O,4.837,84.69,-0.2077,-0.0262,0.1815,1261.6084,0.172563,33.48,-1956.531018897,-1968.7454815821,-1980.007385605,-1821.391308166
CC(N=C1CCO1)C#C,2.5193,80.1,-0.245,0.0197,0.2648,1254.3312,0.145791,33.728,-1773.7238419991,-1783.8825852,-1793.958497213,-1652.5606392251
OC12C3C1N1C2C3C1=O,3.2013,64.05,-0.2401,-0.0118,0.2284,919.169,0.101296,25.87,-1444.6330220391,-1453.0661154901,-1460.770043483,-1347.436270502
O=C1CNC2CCC2=C1,4.2361,81.37,-0.2248,-0.0436,0.1812,1142.9822,0.149882,29.326,-1805.455717111,-1816.7966872681,-1826.871971772,-1682.595102492
OC1(CC1)C1C2COC12,0.8136,74.31,-0.2336,0.0732,0.3068,1076.8042,0.158192,32.352,-1813.905753305,-1825.500864607,-1836.169145116,-1685.4101078661
CCC(=O)N,3.499,42.54,-0.2438,0.0355,0.2793,457.447,0.101847,21.374,-1103.0353202,-1109.634204844,-1116.154650863,-1029.156175594
NC1C[NH2+]C1C([O-])=O,4.3459,60.25,-0.2446,0.0118,0.2564,884.048,0.132535,28.007,-1492.791200244,-1502.2301906221,-1511.120738134,-1385.495318861
CC1CCC(O)C=C1C,2.0722,88.27,-0.2382,0.0165,0.2547,1304.8413,0.206265,37.177,-2180.874899032,-2195.3283138291,-2208.369205867,-2026.12615956
O=C1C2OC3C2C13C#C,3.3686,70.31,-0.2342,-0.0171,0.217,966.0653,0.087396,27.429,-1426.8701247761,-1433.97101662,-1441.081948608,-1337.260584558
C1CC11C2C3COC2C13,1.4415,79.56,-0.2351,0.1053,0.3404,1073.4234,0.16111,28.404,-1870.7229282011,-1883.3628419881,-1894.031122497,-1740.8386053451
CC12CC1CC(C2)C#N,4.2941,83.3,-0.2756,0.0384,0.314,1280.9669,0.172503,32.728,-1995.7428012891,-2008.2490556591,-2019.510959682,-1860.3112988731
CCOC(=N)NC(=O)N,3.401,72.31,-0.2466,0.0198,0.2664,1487.9654,0.14688,35.578,-1683.7967822271,-1693.451635701,-1703.526920205,-1562.8500700581
CC1C2CC3(CC3O)C12,1.5912,82.49,-0.2232,0.07,0.2932,1148.3047,0.18159,34.887,-2004.9872638771,-2017.9961529561,-2029.851052984,-1863.3346372351
C1NC1C1OCC=C1,1.6289,70.58,-0.2311,0.0169,0.248,1016.5691,0.143484,26.818,-1631.081006155,-1641.648257715,-1651.131801232,-1517.486816939
CC1CCC(=O)C=C1,3.7253,75.27,-0.2349,-0.0471,0.1878,1027.8905,0.15487,28.926,-1792.577977413,-1803.8411364541,-1813.917675976,-1672.383648535
[NH3+]CC([O-])=O,5.3004,35.19,-0.2527,0.0208,0.2735,408.0279,0.080317,17.931,-919.021443495,-924.575525654,-929.909979663,-857.00159148
OCC12OC1CCC=C2,2.2821,76.46,-0.2458,0.0035,0.2492,1179.6871,0.160122,31.82,-1855.9143433101,-1867.596678363,-1878.264958872,-1727.182126978
OC12COC1C1CC2O1,1.1743,65.89,-0.2453,0.0564,0.3016,881.3886,0.137503,27.759,-1650.7025850761,-1661.629399293,-1671.112315301,-1533.548537303
CC1C(=N)OC1(C)C#C,2.6182,80.18,-0.2633,0.0151,0.2784,1168.9688,0.144823,35.226,-1785.175881249,-1795.25304828,-1805.328960293,-1663.616092787
NCC1(C#N)C2CCN12,4.5436,76.36,-0.252,0.0191,0.2711,1123.8,0.148925,32.1,-1722.782661379,-1733.433371636,-1743.50865614,-1600.368833168
CCC(O)(C=O)C(C)C,2.7673,81.63,-0.2484,-0.0248,0.2236,1302.5809,0.201094,41.698,-2123.625370435,-2136.838199939,-2149.879091977,-1970.206950043
O=CC1N=COC2CC12,2.1303,68.79,-0.2413,-0.026,0.2154,1035.0788,0.124782,28.071,-1624.092438422,-1633.599199772,-1642.488492266,-1514.783508167
C1CCOCC(=NO)C1,1.1884,78.79,-0.2443,0.0085,0.2528,1293.1674,0.172092,33.149,-1850.684683304,-1863.0190002081,-1874.280904231,-1715.204235186
CC12CC(C1)(O2)C(N)=O,2.6262,73.41,-0.2449,0.0232,0.2681,1199.6693,0.14605,33.633,-1736.6129597391,-1746.990076072,-1757.065988085,-1614.7839699161
OC(CC#N)C(=O)C#N,2.5043,65.1,-0.3154,-0.1242,0.1911,1316.5726,0.086829,30.838,-1401.901541666,-1407.7285902401,-1414.8395222281,-1313.873951637
O=CN1CC2CC12C#C,3.9276,78.89,-0.2354,0.007,0.2424,1142.2936,0.12313,30.761,-1644.153901152,-1653.212621076,-1662.102541079,-1535.424161704
CC1=Cc2ccnn2C1,3.0709,84.19,-0.2087,-0.0211,0.1876,1148.077,0.138908,28.097,-1765.2763158411,-1775.8241146221,-1785.30703063,-1648.8771613951
OC1CC1C1CC(=O)N1,4.4853,72.72,-0.2419,0.0427,0.2846,1237.3238,0.147557,32.225,-1750.7645427071,-1761.4196455271,-1771.49555754,-1628.7529477651
CCOC12CC(C1)C2O,1.5013,80.05,-0.2457,0.0818,0.3275,1360.2638,0.181581,34.701,-1952.2790179131,-1965.193780642,-1977.048053161,-1810.9225755191
OC(C#C)C1OCC1O,1.1757,70.05,-0.2599,0.0248,0.2846,1177.0532,0.134587,32.823,-1644.0892677251,-1653.705215641,-1663.18750414,-1528.7901365561
CCCC12CN3C1CC23,2.005,86.53,-0.2246,0.0845,0.309,1397.9911,0.194263,33.225,-2045.9962320451,-2060.132127288,-2072.580023321,-1897.8978329551
CC1C(O)CCC=C1C,1.5247,87.43,-0.2341,0.0245,0.2587,1214.1752,0.206515,36.944,-2180.748769723,-2195.307606032,-2208.34849807,-2025.752164196
O=CC#CC1CC2CC12,4.0001,84.84,-0.2611,-0.0586,0.2025,1556.5562,0.135242,30.507,-1754.116068276,-1763.829280087,-1773.312196095,-1640.616632919
c1c[nH]cc1N2CC2,2.1751,71.75,-0.183,0.05,0.2331,951.7924,0.13269,26.648,-1588.017573521,-1597.8795049651,-1606.770052477,-1480.662078783
CC(=O)OCCCC=O,2.3897,74.73,-0.2568,-0.0268,0.23,2243.0789,0.155412,35.297,-1842.4787481111,-1852.599840772,-1863.26874879,-1717.00895107
CC12CC1C=CC2CO,1.4088,83.41,-0.223,0.024,0.2471,1201.624,0.182651,34.606,-2035.1679367411,-2048.2364391751,-2060.091339203,-1893.4167911861
CN1C(=N)OC(N)=C1N,3.5912,74.26,-0.1708,0.0534,0.2242,1148.815,0.136971,33.969,-1602.088835337,-1611.399813879,-1620.882729887,-1486.165960222
CC(=NO)C(C)(C)C#C,0.42,84.4,-0.2457,0.0078,0.2535,1285.5132,0.166104,40.199,-1885.211483502,-1896.157122989,-1907.419027012,-1751.244587092
CC1C2OC2C1C#N,4.9832,64.64,-0.2762,0.0205,0.2967,836.4334,0.118586,26.776,-1510.1763370891,-1518.957698035,-1527.254622033,-1409.584761862
N=C1OC23CC2(CC3)O1,3.8266,68.82,-0.2402,0.0464,0.2867,939.8374,0.125244,27.518,-1600.61230666,-1610.5746395441,-1619.464559547,-1490.3395225811
CC(C)(C#C)OC(=O)N,1.96,74.58,-0.2657,0.0352,0.3009,1260.5944,0.143852,37.979,-1759.628734841,-1769.18004933,-1779.255961343,-1638.293594601
N=C1COC(=N)OCO1,2.7613,65.09,-0.2788,-0.0107,0.2682,1083.1662,0.114129,27.945,-1466.120812726,-1474.693213175,-1482.990137173,-1363.061872111
CC(C1CN1C)C(N)=O,3.9211,79.78,-0.2258,0.0297,0.2554,1349.3731,0.180944,37.802,-1941.677253358,-1953.7674692611,-1965.622369289,-1800.9702827791
NC1=NC(C=O)C2OC12,4.869,67.68,-0.2378,-0.0227,0.2151,1122.0137,0.1126,29.115,-1509.818656959,-1518.224767523,-1526.521691521,-1407.131829181
CCC1CCC(CO)C1,1.2488,89.12,-0.2614,0.0793,0.3407,1749.7742,0.22961,38.316,-2301.6496737351,-2317.4089347611,-2331.635818809,-2134.8521339541
CN(C)c1c(cco1)O,1.4333,75.79,-0.1998,0.024,0.2238,1167.2482,0.147156,33.114,-1755.587576881,-1765.9728508311,-1776.048762844,-1633.641242875
Cc1c(cco1)O,1.5353,56.4,-0.1959,0.0248,0.2208,674.4643,0.101384,24.393,-1328.592175232,-1335.838021655,-1342.950208661,-1243.448616567
OCC1C2COC12,2.032,56.23,-0.2407,0.0659,0.3067,726.0892,0.125458,24.295,-1398.718188509,-1407.9074303051,-1416.205609321,-1300.204295581
CCC1NC11CCOC1,1.5448,82.55,-0.2373,0.0747,0.312,1478.1967,0.19514,34.23,-2040.845010664,-2054.647698628,-2067.095594661,-1892.980044922
CC1CCC(CO1)=NO,1.1989,79.77,-0.2444,0.0056,0.25,1376.5315,0.170924,34.154,-1859.1115016651,-1871.2914513551,-1882.5533553781,-1723.6122282771
C#CCC(=O)NC(=N)N,2.9846,74.27,-0.2289,-0.0111,0.2179,1368.3431,0.123197,34.424,-1587.287153045,-1595.577174444,-1604.467094447,-1479.25834115
O=CC1=CC2OC2C1,3.0046,65.41,-0.2551,-0.0701,0.185,917.4715,0.107337,24.452,-1460.7643959021,-1469.112148129,-1476.816703631,-1366.489953778
COc1ncn(n1)C=O,4.152,69.01,-0.2527,-0.0597,0.1931,1294.2805,0.101511,27.474,-1419.961250686,-1427.422332696,-1435.126260689,-1323.775416148
C#CC1OC1CN1CC1,1.5835,78.94,-0.2362,0.0177,0.2539,1399.076,0.145602,32.839,-1739.9569552001,-1750.357289366,-1760.433201379,-1618.695233513
CC1(C)COC2CCC12,1.4377,83.96,-0.2391,0.0757,0.3147,1120.705,0.20648,34.973,-2166.5808715211,-2181.5055455771,-2194.546437615,-2011.315064633
OC1CC2CC1(O)C2,2.2124,66.82,-0.2481,0.0678,0.3159,807.829,0.155247,28.962,-1705.2174294511,-1716.7780277581,-1726.85456728,-1584.073051947
COC12C3CN=C1OC23,3.0619,70.19,-0.2152,-0.0613,0.1538,970.6931,0.121929,29.42,-1523.6508378461,-1533.0132721261,-1541.903192129,-1414.102826662
CCC1(O)C(O)C1CO,1.1718,74.94,-0.2376,0.0557,0.2933,1322.5732,0.180552,38.442,-1919.3078125261,-1931.5153726121,-1943.37027264,-1778.226219074
COc1c[nH]c(=O)cn1,3.373,74.85,-0.2054,-0.0639,0.1415,1243.9675,0.113737,28.774,-1543.170760309,-1551.571223292,-1559.867519781,-1440.441261919
CCC1CC2CC(=O)C12,2.7565,82.41,-0.2356,-0.0196,0.216,1258.8314,0.182029,33.546,-2038.3757627491,-2051.4944659031,-2063.349365931,-1897.1510972451
CCC(O)C1=NNN=C1,1.3882,73.37,-0.2604,-0.0111,0.2492,1364.7759,0.148935,32.028,-1707.300131822,-1717.712388659,-1727.788300672,-1585.601663871
CCOCC(=N)NC=O,4.0775,74.38,-0.2493,-0.0233,0.2261,1408.6964,0.158671,34.514,-1779.0137428691,-1789.741009224,-1800.409917242,-1651.3037386981
CC1COCC(=N)O1,3.0878,66.5,-0.254,0.0189,0.273,948.565,0.142963,28.311,-1607.1164374451,-1617.462805837,-1626.946349354,-1493.1965710581
CNC1=CN=COC1=N,1.1932,79.58,-0.196,-0.031,0.1649,1145.8025,0.125701,30.268,-1598.724132079,-1607.746456481,-1616.636376484,-1489.540076115
COCc1c(nc[nH]1)N,2.8915,77.26,-0.1854,0.0296,0.215,1403.0135,0.148635,33.023,-1717.262464706,-1727.4174428531,-1737.493354866,-1596.0158032351
CC12CN3C(CC=C1)C23,1.5767,82.21,-0.2251,0.0165,0.2416,983.682,0.173102,30.626,-1958.092261289,-1971.2812454511,-1982.543149474,-1821.60215119
OCC12CC=CCC1N2,2.347,79.36,-0.2413,0.0172,0.2585,1180.7482,0.173164,32.198,-1920.3187295251,-1932.9247578261,-1944.186661849,-1784.7102695711
O=C1NC2CC1C2C#N,3.0912,69.94,-0.2626,-0.0107,0.2519,1075.1887,0.114935,27.34,-1576.478938029,-1585.4002334821,-1593.69715748,-1473.1043603871
OC12CN(C1)CC2=O,0.9879,60.74,-0.2315,-0.0255,0.206,748.0984,0.120294,25.35,-1461.548154643,-1470.922511594,-1479.220063101,-1359.820160617
N#CCC12NC3C1CC23,3.71,76.31,-0.2401,0.0287,0.2688,1101.7989,0.137236,28.455,-1690.105130204,-1700.595198157,-1710.078114165,-1574.146487076
C#CCCC1CCCO1,2.161,85.43,-0.2444,0.0624,0.3068,1727.9431,0.182098,34.769,-2025.6624304091,-2038.3418772631,-2050.196149782,-1885.4951175701
CN1CC(=O)C2CC12C,3.3462,79.88,-0.2165,-0.0121,0.2044,1123.9598,0.170278,33.761,-1931.940196205,-1944.22368488,-1955.485588903,-1796.391977115
CC(=O)OC1C2COC12,2.5445,68.47,-0.2411,0.0148,0.2559,1176.5571,0.134272,30.447,-1673.8601772121,-1683.597861874,-1693.080777882,-1559.233108182
CCCc1cc(oc1)N,1.4968,83.6,-0.1811,0.0434,0.2245,1690.5733,0.171068,35.094,-1949.059896743,-1960.8514183621,-1972.113322385,-1814.7409677841
N=C1OC23CC12CC=C3,2.8609,73.98,-0.2463,-0.0093,0.2371,912.4661,0.125986,27.256,-1652.840508239,-1662.87374964,-1671.763669643,-1542.683185816
O=C1CC(C#C)C11CC1,2.3867,80.1,-0.242,-0.0237,0.2183,1144.7265,0.133784,32.417,-1764.8747100811,-1774.5816468021,-1784.06456281,-1650.0474656801
CCC1COC(CC)=N1,1.0903,84.36,-0.2387,0.0288,0.2675,1524.6942,0.194185,35.549,-2075.2990198181,-2088.625428451,-2101.073324484,-1928.2209503621
N=C1CC2NC2CCO1,3.2374,76.73,-0.251,0.0181,0.2691,1118.8505,0.162307,30.393,-1804.769222265,-1816.789784669,-1827.458692687,-1675.231911886
Cc1cc2c([nH]1)cno2,5.3169,76.02,-0.2106,-0.0097,0.2009,1112.8693,0.114751,27.575,-1570.7736262011,-1579.5493395661,-1587.846263564,-1467.562200899
CCc1c(cncn1)F,1.4917,73.43,-0.2538,-0.0451,0.2088,1127.0638,0.125086,28.794,-1645.760951701,-1655.0292596311,-1663.919179634,-1537.056940122
CC1OC2CC1CCO2,2.3288,76.54,-0.2476,0.0763,0.324,993.4914,0.185904,30.869,-2002.215556624,-2016.1826519461,-2028.037551974,-1859.055025855
N1C2C=CC3NC3C12,2.8259,68.76,-0.2268,0.0012,0.2281,742.5639,0.134713,24.312,-1564.361739239,-1574.904517948,-1583.79506546,-1455.839077761
CNc1c(nco1)C=O,6.7433,74.65,-0.2167,-0.0293,0.1875,1231.3401,0.112534,29.651,-1535.7805868161,-1543.789484183,-1552.086408181,-1433.566273315
CCc1c([nH]cn1)OC,3.5415,78.91,-0.207,0.0382,0.2451,1279.7396,0.159502,33.52,-1834.037497043,-1845.0076093811,-1855.6765173991,-1706.233366522
CC1OCC=CC2OC12,2.5432,77.57,-0.2439,-0.0052,0.2387,1091.8621,0.159617,31.224,-1847.840812516,-1859.6323341351,-1870.301242153,-1719.0125873071
c1c[nH]cc-2nccc12,5.0927,85.02,-0.1953,-0.0319,0.1634,974.0713,0.118218,25.029,-1661.121117003,-1670.6686664381,-1678.965590436,-1557.172368626
C1NC11CC2(CN2)C=C1,0.8449,84.17,-0.2206,0.008,0.2286,1201.3736,0.161171,30.845,-1838.0704973861,-1850.119925204,-1860.788833222,-1708.777288008
O=C1OCC23CC12CO3,2.9781,63.73,-0.2534,-0.0069,0.2465,900.3587,0.113856,26.239,-1542.9636823391,-1552.0769955461,-1560.373292035,-1439.4673679511
C1CC1C1CC2CC2O1,1.3094,81.92,-0.225,0.0865,0.3115,1265.6956,0.183787,31.833,-2021.6476278271,-2035.1836244661,-2047.038524494,-1880.279890271
C#Cc1cnc[nH]c1=O,2.3087,78.35,-0.2341,-0.066,0.1681,1064.6733,0.090879,27.328,-1462.663238136,-1469.666238576,-1476.777170564,-1372.869210272
CC1(O)CC2CC(C2)C1,1.2696,84.41,-0.2537,0.0688,0.3226,1102.7721,0.20783,34.568,-2167.4129484551,-2182.69593015,-2195.736822188,-2011.454371631
OC1CN2C(C=O)C12,2.2131,61.85,-0.2553,-0.0619,0.1934,776.9755,0.119255,26.052,-1444.48179237,-1453.5273346051,-1461.824886112,-1343.211252405
CC1CC2C(C=O)C12C,3.5415,84.54,-0.2338,-0.018,0.2158,1214.056,0.181057,35.272,-2031.0207297601,-2043.7949304731,-2055.649830501,-1889.7038204331
O=CC1=CC2CC(C2)C1,3.5442,83.7,-0.2446,-0.051,0.1936,1163.6916,0.161666,29.354,-1924.317216873,-1936.6176482911,-1947.2859288,-1794.97694432
CC(O)C1OC1(C)C#N,3.7882,73.7,-0.2815,0.005,0.2865,1351.5491,0.144174,35.953,-1745.7087026941,-1755.354143533,-1765.430055546,-1624.850469294
CCc1ncc(o1)C,1.7938,71.7,-0.2238,0.0126,0.2364,1073.6756,0.142397,28.895,-1685.187342171,-1695.201758302,-1704.685301819,-1572.227564554
Cc1cc(=O)nc([nH]1)C,7.8442,79.08,-0.2223,-0.015,0.2073,1212.4204,0.136321,31.836,-1739.42357255,-1749.062738299,-1758.545654307,-1624.017764851
CNC1=NOC(=N)N1C,4.7819,73.01,-0.2067,0.0375,0.2442,1214.543,0.136225,32.503,-1586.997243887,-1596.350265532,-1605.83318154,-1471.336040025
C1OC2C=CC3OC1C23,1.4435,70.48,-0.2464,-0.0048,0.2416,855.1659,0.139483,25.456,-1731.4611108491,-1742.679089242,-1752.16200525,-1614.5254362081
C(CC(=O)NC=O)C=O,4.713,70.03,-0.2596,-0.0413,0.2183,1877.401,0.12126,32.242,-1609.8316688881,-1617.915867335,-1626.805787338,-1503.0095568001
CC1NC(=O)C2CCC12,3.8489,78.81,-0.2338,0.0319,0.2656,1107.2168,0.17324,31.722,-1953.796962184,-1966.4877042,-1977.749608223,-1818.002759566
C1CC12COCO2,1.3114,56.71,-0.2477,0.0883,0.336,667.7131,0.125896,23.157,-1422.5334100771,-1431.928474825,-1440.226026332,-1323.821851814
CCC(O)C(C)C#CC,1.2867,91.75,-0.2387,0.0585,0.2972,1834.3969,0.201836,41.861,-2153.9968060351,-2166.853837936,-2179.894729974,-2002.442714882
CCC1CC(O)C1O,1.1447,70.93,-0.2466,0.0569,0.3035,1134.5595,0.176225,33.445,-1830.4155150951,-1842.5201637051,-1853.782695237,-1697.7688976211
COc1c(oc(n1)O)N,2.469,65.56,-0.1944,0.0303,0.2247,1200.522,0.112148,31.667,-1473.3873669461,-1481.195461433,-1489.4923854311,-1370.919539809
ON=C1CN2CCC2=C1,2.7255,83.21,-0.1869,-0.0108,0.1761,1258.0554,0.137182,29.82,-1652.654138066,-1662.913910216,-1672.396826224,-1536.337187299
NC1=NC(=[NH2+])[N-]C=C1F,2.358,69.53,-0.2084,-0.0124,0.196,1095.7407,0.102817,29.838,-1431.342381419,-1438.977910931,-1446.681838924,-1334.309409731
O=CC12C3CC4C(C13)N24,3.3277,72.67,-0.2387,-0.0293,0.2093,944.399,0.125509,26.243,-1647.9358978951,-1658.0011422551,-1666.891062258,-1537.9429828301
CC1C(O)C(CO)C1O,3.436,73.46,-0.2469,0.0407,0.2876,1205.0452,0.181541,37.482,-1921.4570308511,-1933.8572362001,-1945.712136228,-1779.958143914
C1CC1OC2(CC2)CO,2.0263,78.93,-0.2477,0.0857,0.3335,1278.7677,0.180895,35.75,-1957.242614103,-1970.002382109,-1981.857282137,-1815.985318131
CCC1(C)NC1C(N)=O,4.635,80.72,-0.2382,0.022,0.2601,1368.8755,0.181136,38.24,-1950.941796234,-1963.0000091781,-1974.8549092061,-1810.1438368501
CC1OC(=N)NC(=N)O1,1.862,70.14,-0.2512,0.0084,0.2596,1122.0689,0.125387,30.338,-1549.876948992,-1559.053013099,-1567.942933102,-1440.041538686
CC12COCOC1CO2,2.3676,70.48,-0.2494,0.0748,0.3242,1010.5479,0.15993,30.613,-1798.5223701701,-1810.419313301,-1821.08759381,-1669.1356619511
CC1(CCC1)C1CO1,1.6602,74.16,-0.2622,0.0854,0.3476,966.2785,0.176858,31.004,-1870.261081577,-1882.9555886471,-1894.218120179,-1737.008290409
CC(C)OC1COC1C,2.2821,82.65,-0.2431,0.0727,0.3158,1501.3448,0.202924,38.066,-2102.1595425631,-2115.944660275,-2128.985552313,-1949.05550418
O=C1CC2CC11OCC21,4.0585,72.4,-0.2283,-0.0156,0.2127,897.2515,0.136909,27.729,-1675.5067608281,-1686.410357212,-1695.892645711,-1558.7003530411
CC1NC1C1(O)CC1O,2.246,76.23,-0.2246,0.0738,0.2984,1248.753,0.169623,36.015,-1845.622568201,-1857.538336602,-1868.800240625,-1710.32598022
C1C2OC3C4CC3N4C12,0.2499,74.78,-0.211,0.0915,0.3025,901.0322,0.150272,26.742,-1741.8539149071,-1753.989938967,-1764.06585098,-1617.873196723
CN=C1OC=CN=C1N,0.4701,79.77,-0.1987,-0.0346,0.1641,1118.4779,0.124869,31.242,-1598.2748356351,-1607.110789864,-1616.000709867,-1489.176120895
C(CC#N)C#CC(=O)N,4.3683,77.71,-0.2648,-0.0318,0.233,2164.5983,0.111086,33.41,-1577.322310125,-1584.287032516,-1592.583956514,-1477.680783524
OCC12CC(O1)C21CC1,2.2034,76.13,-0.2396,0.0693,0.309,1129.5365,0.158267,32.397,-1800.9571050901,-1812.6350475801,-1823.303955598,-1672.029733459
CC1OCCCC=C1,1.174,77.17,-0.2403,0.0152,0.2555,1017.2846,0.178177,30.528,-1892.8702308471,-1905.663884339,-1916.926415871,-1759.866560752
CC1C=CCCC1(C)O,1.3956,86.6,-0.2328,0.0353,0.2681,1148.5333,0.205803,37.447,-2179.3381294911,-2193.9377538851,-2206.978645923,-2024.050987297
CC12CCC=C1CC=C2,0.1839,89.02,-0.2253,0.0244,0.2497,1055.1436,0.184502,32.19,-2105.5537387441,-2119.2880282271,-2131.142928255,-1963.1022931451
CC12CCC3(O)CC1C23,1.1583,81.45,-0.24,0.0754,0.3155,1068.8416,0.18323,33.453,-2031.357702093,-2044.9200541101,-2056.774954138,-1888.6947859611
C#CCNC(=N)NC=O,2.792,74.7,-0.2311,-0.0171,0.214,1374.3902,0.123435,33.535,-1575.285415911,-1583.574809801,-1592.464729804,-1467.743551
CC1CC11CC(C)(C)C1,0.1209,93.8,-0.2538,0.0815,0.3353,1408.0843,0.227242,39.532,-2336.00892903,-2351.8736115681,-2366.100495616,-2168.6453761311
Cc1cnoc1OC,2.4468,64.69,-0.2196,0.0105,0.2301,940.1787,0.118213,27.515,-1469.9906607291,-1478.2976248711,-1486.595176378,-1370.1822167341
CC1C2C3C1C(C=O)N23,3.5883,75.2,-0.2461,-0.0279,0.2182,1044.1981,0.147101,29.831,-1760.5511730711,-1771.6430221551,-1781.718934168,-1638.0513761271
CCCOC1CC1CO,2.7964,83.29,-0.2506,0.0841,0.3347,1784.8125,0.204232,38.082,-2097.6370852001,-2111.418437858,-2124.459329896,-1944.531791799
OC1CCOCC11CC1,1.8763,78.54,-0.2466,0.0731,0.3197,1123.4252,0.183961,33.4,-1982.2582603881,-1995.6718927721,-2007.526165291,-1839.74971147
CC12NC(C=C1)C2=NO,0.467,77.04,-0.2275,-0.0022,0.2253,1063.0573,0.135492,31.558,-1626.4487347171,-1636.4625233391,-1645.945439347,-1510.261678313
CC12CCC3C4C3N1C24,1.5917,81.0,-0.2116,0.069,0.2806,968.8309,0.173273,30.001,-1940.3638770211,-1953.6262797361,-1964.888183759,-1803.9076524081
CC1N=C(C)OC1C=O,2.1856,73.79,-0.2451,-0.0323,0.2128,1151.8182,0.146001,32.488,-1772.0841609821,-1782.364640929,-1792.440552942,-1650.669954608
CNC1(CCC1=O)C#C,2.6907,79.09,-0.2307,-0.0268,0.2039,1113.2395,0.145143,34.951,-1773.9641779461,-1783.9785940771,-1794.05450609,-1652.637195323
CC12C3CC1(C3)NC2=O,3.1916,77.28,-0.2402,0.0018,0.2421,964.5893,0.147827,30.331,-1738.656129043,-1749.9738813671,-1760.04979338,-1615.5137628831
COC1(CO)CNC1=O,4.39,68.87,-0.254,0.0192,0.2732,1107.6899,0.146342,33.92,-1696.8885024941,-1706.960649453,-1717.036561466,-1575.092143139
CC1CCC1(C)CO,1.3737,77.88,-0.2612,0.0738,0.3349,1069.4504,0.199047,35.454,-2009.576237194,-2023.2283229981,-2035.67684654,-1863.6910623471
CCC1=NC(CO)CO1,2.4021,76.93,-0.2453,0.0171,0.2624,1433.4946,0.1714,33.728,-1891.0090391531,-1902.8852744871,-1914.146551001,-1756.666264852
CC12OC1CC(O)C2O,2.7625,70.06,-0.2492,0.0764,0.3256,1026.3245,0.159608,32.751,-1811.9805556931,-1823.721249083,-1834.389529592,-1682.3930445941
CCC1OCC1C(C)=O,3.1254,79.1,-0.2468,-0.022,0.2248,1331.0188,0.180341,35.708,-1991.5102530841,-2003.8288822631,-2015.683782291,-1851.359255479
CCOC(=O)C(C)C#C,1.5656,78.44,-0.2577,0.0058,0.2635,1466.68,0.155717,36.927,-1866.3441703991,-1876.614610202,-1887.282890711,-1739.9983707941
N#CCN1CC2NC2C1,5.6096,75.77,-0.2262,0.0307,0.2569,1206.1841,0.150074,29.843,-1738.828066509,-1749.88414758,-1759.960059593,-1616.285598953
c1c([nH]c2n1cnn2)N,7.3261,70.01,-0.2068,0.019,0.2258,1043.0857,0.104649,27.099,-1414.236486079,-1422.338882287,-1430.04281028,-1316.579770445
CC1C2OCC(O)C12C,1.9206,78.26,-0.2312,0.0659,0.2972,1069.0284,0.181448,35.478,-1977.731410462,-1990.461058036,-2002.3159580641,-1836.294019407
Cc1c(=O)ncccn1,3.2312,77.78,-0.2425,-0.0772,0.1653,1003.1366,0.112999,28.556,-1588.7153635291,-1597.167909759,-1605.464206248,-1485.9017789331
CC(C)NC(C#C)C#N,4.5412,82.63,-0.2472,0.0034,0.2506,1467.2715,0.156408,37.608,-1842.19699657,-1852.5276772371,-1863.196585255,-1715.165329628
CN1C2C=CC1C21CC1,1.1065,83.56,-0.2016,0.012,0.2136,1013.0632,0.171003,32.038,-1923.57863878,-1936.4827338561,-1947.74401037,-1787.399145636
Cc1cnc(cn1)N,1.5738,73.14,-0.216,-0.0337,0.1823,952.6196,0.120784,27.202,-1518.321403909,-1527.098372292,-1535.395923799,-1417.34830321
CC(O)CC(C)OC=O,5.0754,76.8,-0.2705,0.0146,0.2851,1559.076,0.178865,38.443,-1956.3019781121,-1968.102912366,-1979.957812394,-1816.5663914651
CC1C2C3COCC3N12,1.2861,77.53,-0.2241,0.0719,0.296,975.2605,0.173327,30.249,-1890.670811802,-1903.6941335881,-1914.955410102,-1754.3520116601
CC1OCC(=O)C(=N)O1,4.1548,67.84,-0.2587,-0.0733,0.1853,1132.731,0.123474,30.278,-1588.1192299791,-1597.1591246331,-1606.0490446361,-1479.087658702
OCC1C2OC2CC1=O,3.7553,67.42,-0.2575,-0.0355,0.222,1091.3615,0.136118,29.821,-1690.3523687501,-1700.558802635,-1710.041718643,-1574.4225910361
CC(C)c1ccnn1C,2.6022,85.21,-0.2269,0.0289,0.2558,1250.7605,0.183111,34.964,-2011.7060027401,-2024.3521916171,-2036.207091645,-1870.6250367971
CC(O)CC(O)CC=O,5.3132,76.92,-0.2357,-0.0106,0.2252,1835.0728,0.179041,38.415,-1943.9212255421,-1955.814403619,-1967.669303647,-1803.981070961
O=CC1C=CCOC=N1,3.0619,71.15,-0.2424,-0.0397,0.2027,966.5434,0.124803,28.854,-1623.6111390191,-1632.8926246381,-1641.782544641,-1514.3480169211
OCC1CCCOC1,2.5846,71.11,-0.2407,0.0736,0.3143,1110.1891,0.17873,30.636,-1840.2761915211,-1852.9882688431,-1864.250800375,-1706.829500072
C1C2C1C1C2C11CCC1,0.1953,85.76,-0.2011,0.0719,0.2731,1135.6744,0.183601,31.344,-2033.467387351,-2047.3397288141,-2059.194628842,-1891.3642092471
C#CC#CC1CCO1,1.9441,80.71,-0.2457,-0.0289,0.2168,1363.0101,0.105787,27.88,-1461.899559683,-1469.3800944721,-1477.084649974,-1369.3664550341
OC1C2C1C1(CN21)C#N,5.1146,70.42,-0.2506,-0.0099,0.2408,1137.8662,0.112139,29.338,-1504.9573447361,-1513.530372694,-1521.827296692,-1401.8456933651
C#Cc1ncc(=O)[nH]n1,1.6562,75.66,-0.2499,-0.0925,0.1574,1162.9993,0.078235,26.698,-1320.447735921,-1326.623679499,-1333.141615482,-1237.02104188
CC1(CN1)C1NC1C#N,3.1285,76.61,-0.2547,0.0124,0.2671,1178.8439,0.14796,32.663,-1727.023367201,-1737.51594519,-1747.591857203,-1605.056952907
NC1=NC2COCC2O1,2.411,68.86,-0.2255,0.0548,0.2803,1019.4151,0.139458,28.29,-1658.258420945,-1668.852655392,-1678.3355714,-1541.361651862
C#CC1CC2C3CN1C23,1.5967,80.21,-0.225,0.0433,0.2683,1022.4618,0.149319,29.283,-1802.274246481,-1813.8059793741,-1823.881263878,-1679.2987977151
O=C1OCC=CC2CN12,3.9818,71.02,-0.2563,-0.0027,0.2536,954.3724,0.125892,27.617,-1627.3918807441,-1637.0894048301,-1645.979324833,-1517.54894033
C1C(=O)OC(=N1)C=O,0.7636,53.54,-0.2851,-0.1017,0.1834,935.5491,0.071329,22.996,-1202.6969270891,-1208.3056025311,-1214.2311700181,-1128.219766406
OC1CC=C2C3CN3C12,2.5072,77.57,-0.2253,0.0089,0.2342,964.3055,0.148855,29.658,-1752.1808305201,-1763.575138942,-1773.651050955,-1629.010853964
OCC(O)C1=NNN=C1,2.5201,66.13,-0.2555,-0.0189,0.2367,1298.0974,0.126204,30.049,-1523.135025448,-1532.140407107,-1541.029699601,-1414.1047091891
CN1C2C1C(C#C)C2O,1.1688,78.86,-0.2316,0.0317,0.2633,1161.8617,0.145766,33.774,-1742.231047816,-1752.6690325221,-1762.744317026,-1620.171134681
CN(C=O)C(=O)CN,2.367,63.19,-0.2501,-0.0324,0.2176,1137.9886,0.129681,30.935,-1516.5763013801,-1525.044535335,-1533.935082847,-1410.720553152
CC1C(=O)C2C3CC12O3,3.5348,75.78,-0.2453,-0.0635,0.1818,1072.8891,0.135675,30.891,-1772.4832567061,-1782.354600785,-1791.837516793,-1657.26381918
C(c1nnon1)OC=O,3.5218,57.8,-0.2994,-0.0902,0.2092,1313.9522,0.076045,25.55,-1197.09264421,-1202.943538126,-1209.461474109,-1114.6624344611
OCC1(NC1C=O)C#C,2.3439,74.4,-0.2544,-0.0455,0.2089,1282.9145,0.121354,33.691,-1584.268207246,-1592.577681424,-1601.467601427,-1476.374937295
CCC(=O)C(C#C)C#N,2.2164,75.92,-0.2708,-0.0396,0.2312,1350.7448,0.120209,34.618,-1670.2338027011,-1678.1617514071,-1687.051043901,-1563.443693572
CN=C1COC2CC2O1,2.4673,75.43,-0.2399,0.0234,0.2633,1182.4896,0.147588,30.728,-1736.463612597,-1747.256139888,-1757.332051901,-1614.403071953
CCC1(OCCO1)C,0.8597,70.32,-0.2473,0.0839,0.3312,929.9237,0.176192,32.113,-1847.357003077,-1859.707007706,-1870.969539238,-1714.284306992
CCc1cc(ccn1)O,2.3991,82.37,-0.2452,-0.0042,0.241,1311.1166,0.149235,31.363,-1847.758608837,-1858.5724714341,-1868.648383447,-1725.840512736
OCC1CCN=CO1,1.1957,64.97,-0.2512,0.0209,0.2721,1006.8511,0.144055,27.843,-1606.9953282081,-1617.4075850451,-1626.890501053,-1493.047851425
CC1(CC1)C1CC2CN12,1.4336,84.63,-0.2271,0.0861,0.3132,1157.2249,0.194783,34.049,-2064.9382187191,-2079.1218046461,-2091.569700679,-1916.2223507731
CC(O)C1CC1(O)C#N,3.9292,73.82,-0.2717,0.006,0.2778,1304.7089,0.145384,35.662,-1747.0390217741,-1756.968096681,-1767.044008694,-1625.565829554
C1CC(=NO)COC1,1.2591,68.17,-0.246,0.005,0.2509,995.5799,0.143373,28.335,-1578.1663097301,-1588.619982161,-1598.103525678,-1464.027442702
CC1C2C1C(=O)C2C#N,5.8135,74.73,-0.2644,-0.0387,0.2258,1137.9752,0.123741,30.32,-1677.6302512841,-1686.6946187891,-1695.584538792,-1568.857213715
C(C=O)NC(C#N)C#N,2.3054,68.06,-0.2789,-0.0565,0.2224,1554.5953,0.098883,31.197,-1451.5989994481,-1458.121327994,-1465.825255987,-1357.390445769
c1[nH]c2nnnn2n1,7.1018,52.61,-0.2753,-0.0364,0.2389,651.9191,0.064224,18.837,-991.718361145,-997.470108639,-1002.802680121,-921.693376817
OCC1CC(=O)NC=C1,3.1001,75.44,-0.2155,-0.0025,0.213,1331.8846,0.148833,32.161,-1778.1415053591,-1788.74577995,-1798.821691963,-1656.02762645
OC1CCC11NCC1=O,1.9626,72.77,-0.2333,-0.0238,0.2095,1081.5313,0.146932,32.168,-1732.911284148,-1743.546934189,-1753.622846202,-1610.619192683
COC1CN2C(C=O)C12,2.341,72.52,-0.2421,-0.0266,0.2155,1074.944,0.146217,31.366,-1711.6995974211,-1722.2398660941,-1732.315778107,-1589.8015816081
OC(C#N)C1CN1C=O,3.1729,67.99,-0.2714,-0.0194,0.252,1377.4756,0.110805,31.388,-1506.9164278341,-1514.5224644231,-1522.819388421,-1405.421239647
O=C1CC2C3C4OC13C24,4.1853,68.89,-0.2427,-0.0196,0.2231,867.3354,0.113243,25.098,-1549.0442445491,-1558.578616295,-1566.875540293,-1445.2875139261
OC1C2C1C1(CO1)C2=O,2.5865,67.56,-0.2433,-0.0303,0.213,1100.3019,0.110929,29.434,-1528.5485455911,-1536.9847765871,-1545.281700585,-1425.8190472011
O=CC12CC(O1)C21CO1,2.7031,67.3,-0.2599,-0.0449,0.215,1013.7756,0.110108,28.437,-1495.170714372,-1503.709229335,-1512.006153333,-1392.5278122241
CC(O)C1CCNC1=O,3.5627,75.18,-0.2458,0.0277,0.2735,1185.471,0.172466,33.878,-1909.9516533361,-1922.1328580441,-1933.394134558,-1774.520778429
NC1(CC#N)COC1=N,4.4891,69.8,-0.2624,0.0026,0.265,1121.4757,0.124561,31.658,-1578.691534763,-1587.420184953,-1596.310104956,-1469.786720304
CCc1c(oc(=O)[nH]1)C,5.2169,75.88,-0.2045,0.031,0.2356,1297.8516,0.147027,33.439,-1797.8697608101,-1808.0416817,-1818.117593713,-1676.3218950191
CN1CC2(CO)OCC12,2.4118,75.83,-0.2144,0.0577,0.2721,1211.8924,0.170249,33.372,-1837.68520686,-1849.868921604,-1861.1308256271,-1702.37544119
OC12C3CC1CCOC23,1.0213,73.6,-0.2222,0.0738,0.296,967.8223,0.161138,30.353,-1838.8065654431,-1850.9432170121,-1861.61212503,-1709.217799326
C1OC1C1CC2(CC2)O1,1.5256,75.73,-0.2298,0.073,0.3028,1202.4292,0.15843,31.269,-1824.0839492851,-1835.8171125671,-1846.486020585,-1695.629091931
NCC1(CCN1)C#N,4.6913,68.41,-0.2406,0.0221,0.2627,932.7727,0.143842,29.878,-1591.502130998,-1601.523449728,-1611.006993245,-1477.721571609
OC12CC1N(CC#C)C2,2.1506,78.46,-0.2122,0.0448,0.257,1354.6223,0.145344,33.787,-1739.42357255,-1749.863439783,-1759.939351796,-1617.621565614
C1CN(CC=C1)C(=O)N,3.4426,78.32,-0.2293,0.0191,0.2484,1217.5687,0.162012,32.112,-1847.051406194,-1858.668480311,-1869.33676082,-1718.103326766
CC1CCC=C(C)C1,0.1754,84.68,-0.2251,0.0365,0.2616,1130.8333,0.201302,33.003,-2088.764735449,-2102.990364479,-2115.438888021,-1942.4867399681
CC(C)C#CC(F)(F)F,3.3409,66.79,-0.2875,0.0148,0.3023,1719.3194,0.118492,33.864,-1565.228956677,-1573.3100175791,-1582.1999375821,-1459.289749752
CC(O)CC1(C)CN1C,1.9685,86.3,-0.2191,0.0643,0.2833,1474.04,0.21423,41.096,-2160.2260878781,-2174.575336181,-2188.208596715,-1999.934561409
OC(C#C)C1CC2CC12,1.6271,80.69,-0.2473,0.0332,0.2805,1253.9408,0.158089,33.993,-1866.332247728,-1877.641842435,-1888.310122944,-1738.243228121
CCC1CC1(C)C(C)=O,2.702,87.76,-0.2378,-0.0065,0.2313,1503.886,0.202888,39.349,-2178.8925981011,-2192.5754318461,-2205.615696375,-2025.6586653551
O=CN1C(C#N)C1C#N,5.6839,65.27,-0.2982,-0.0452,0.2529,1016.3781,0.076348,27.956,-1324.775037985,-1330.273271843,-1336.791207826,-1242.4433471491
Cc1cnc(cn1)CO,1.3425,79.25,-0.2376,-0.0418,0.1958,1345.5989,0.136294,31.056,-1720.7815351781,-1730.3843054051,-1739.866593904,-1605.990686299
CNC(=N)C(F)(F)F,2.0278,49.04,-0.2438,0.0054,0.2492,942.1021,0.091821,28.416,-1208.083464345,-1214.463975857,-1221.5749078451,-1121.536168047
COCC(C)NCC#N,4.8348,81.23,-0.2395,0.0281,0.2676,1782.3419,0.180943,37.413,-1933.5999575101,-1945.494390605,-1957.349290633,-1793.5073182421
c1c(c2c(o1)nc[nH]2)N,4.7778,70.08,-0.1908,0.0108,0.2016,993.0839,0.104792,26.965,-1469.3292662431,-1477.451742739,-1485.155670732,-1372.065371243
CC(O)C(C)OC(C)=N,2.2062,79.86,-0.2579,0.0276,0.2855,1420.8532,0.191171,39.862,-2014.4093115121,-2027.0297725201,-2039.477668553,-1867.380815267
OC1CCOC1OC=O,3.2257,65.43,-0.2736,-0.0022,0.2714,1226.6442,0.135579,30.837,-1652.5575016801,-1662.209217609,-1671.692133617,-1537.5727525201
C1CC23OCC2C=CC13,1.5156,79.62,-0.2339,0.0139,0.2478,966.8214,0.161507,28.618,-1902.376992197,-1914.867558842,-1925.53646686,-1772.758105648
CC12CC1CC=C2C=O,3.2701,83.61,-0.2426,-0.0546,0.1879,1116.9036,0.159251,31.965,-1926.3691713031,-1938.0740966801,-1948.742377189,-1797.5459661661
O=C1C2CNC1CN2,2.5171,63.34,-0.2144,-0.0163,0.1981,737.6831,0.134485,24.903,-1534.20302919,-1544.447741124,-1553.338288636,-1425.898113335
CC12CC1C1NC21C=O,2.9601,78.47,-0.2173,-0.0325,0.1848,1077.245,0.1467,31.482,-1758.8763515501,-1769.812578402,-1779.887862906,-1636.225952446
CC1C2CC(=O)C(O)C12,2.5726,74.21,-0.2481,-0.0291,0.219,1024.5065,0.159221,32.529,-1872.8018655181,-1884.3825441131,-1895.0514521311,-1743.9240670981
CC12OCCC1C2O,1.8781,66.9,-0.2334,0.0774,0.3108,838.0361,0.154254,29.321,-1704.6909494001,-1715.958501004,-1726.035040526,-1583.984573178
CC1COC(=O)C(C)O1,3.7425,72.53,-0.2492,0.0078,0.257,1217.4341,0.158501,33.148,-1838.0686148591,-1849.3204787381,-1859.9887592471,-1709.52904379
O=CC1C2CN2C1C#C,1.6121,74.19,-0.2408,-0.0317,0.2091,1032.1147,0.122562,30.495,-1623.543368047,-1632.587655264,-1641.477575267,-1514.8876746611
O=CCC1(CO1)C=O,3.6035,59.16,-0.258,-0.0531,0.2049,980.1248,0.103499,27.766,-1403.9704388391,-1411.2828012161,-1418.986729209,-1311.2591216341
OC1C2CC1C(C2)C#C,1.0904,80.7,-0.2478,0.0493,0.2971,1178.7902,0.159761,32.492,-1881.180365686,-1892.9674947421,-1903.63640276,-1752.2078134071
C#CCNCC#CC=O,3.7675,83.78,-0.2522,-0.0612,0.1911,2167.1369,0.121226,33.982,-1626.9394467551,-1634.8121746691,-1643.702094672,-1520.68648533
CCC(C)(CC)CC#C,0.6338,94.12,-0.2581,0.0525,0.3106,1445.2653,0.225714,43.041,-2328.777515314,-2343.8101209181,-2358.037004966,-2162.3081627401
CC12CC1C=CC2C#C,0.7578,85.82,-0.2302,0.0143,0.2445,1090.5128,0.158606,33.354,-1943.462516463,-1955.0626478371,-1965.731555855,-1814.9267104481
CC12CC3CCC1(O)C23,1.3399,81.67,-0.2319,0.076,0.3079,1039.5385,0.183484,33.297,-2030.0782112421,-2043.6355431871,-2055.490443215,-1887.4542006681
Cn1c2c(cn1)NCC2,2.8658,79.57,-0.1822,0.0284,0.2105,1104.8324,0.151427,29.206,-1758.360539152,-1769.4053250611,-1779.481237074,-1636.196459523
CC1=C(O)C=COC1=N,4.5318,77.97,-0.2001,-0.0306,0.1695,1091.6556,0.124412,31.222,-1651.8182960781,-1660.848150588,-1669.738070591,-1542.606002209
CN=C(C#N)OCC#C,3.1338,77.52,-0.2805,-0.053,0.2275,1543.5759,0.109407,33.26,-1542.3041703801,-1549.531191533,-1557.827488022,-1441.432726139
CC1C(C)C2(CN12)C#N,4.9057,80.84,-0.2558,0.0023,0.2581,1184.4853,0.158983,33.548,-1850.4035592721,-1861.6987212721,-1872.36762929,-1721.6663228681
CN1C2CC(=O)C12,2.3623,58.09,-0.2301,-0.0213,0.2088,647.6019,0.113029,23.601,-1352.829710357,-1361.289786695,-1368.994969706,-1260.488623462
NC(=[NH2+])C(=N[O-])C1CN1,6.869,79.81,-0.1808,-0.049,0.1318,1228.9012,0.136242,34.001,-1543.553540799,-1552.996296231,-1562.479212239,-1427.609330378
CC1OCC(CO)CO1,1.275,74.4,-0.2576,0.0706,0.3282,1274.7745,0.182802,34.629,-1938.5265306691,-1951.405525385,-1963.259797904,-1796.772247569
CC1(C)CC(O)C1O,1.1737,70.46,-0.2466,0.0585,0.3051,979.6012,0.175315,34.553,-1832.1085343771,-1844.1918476811,-1855.453751704,-1699.0370933101
CC12OC1CC2O,1.987,56.66,-0.2469,0.0838,0.3307,662.1351,0.124287,25.463,-1414.976946699,-1424.094652469,-1432.392831485,-1316.088430898
CN1CC2OC2C1,1.1203,59.68,-0.2046,0.0996,0.3042,637.9871,0.138133,23.878,-1483.369152609,-1493.650887574,-1502.542062595,-1377.525327052
CC(O)C1=CC(=O)NC1,3.2344,75.28,-0.2412,-0.0291,0.2121,1359.1899,0.14749,33.339,-1781.3938845061,-1791.690052178,-1801.765964191,-1659.8234283911
COC1(OCC=C1)C#C,0.9825,76.44,-0.2536,-0.0015,0.2521,1083.5956,0.133352,32.842,-1707.7739011171,-1717.286937557,-1726.769226056,-1592.774091741
CC12CC1N1C2C1(C)C,1.4467,86.67,-0.21,0.067,0.277,1197.691,0.192689,36.229,-2049.066006073,-2062.912619667,-2075.3605157,-1900.3821410861
C#CC#CC#CC1CO1,1.6834,110.84,-0.2384,-0.0614,0.177,2285.8734,0.08696,30.624,-1473.0070964921,-1479.0926787741,-1486.203610762,-1385.3811122231
CC12C3C4COC1C4N23,1.105,73.27,-0.2457,0.0775,0.3233,902.0857,0.14991,27.498,-1769.0357222601,-1780.8021435191,-1790.877428023,-1645.5118306281
CCC1OCC(O)C1O,1.4031,74.17,-0.2473,0.0648,0.3121,1241.3194,0.182764,35.027,-1938.9124487041,-1951.8033660911,-1963.658266119,-1797.2723722421
CC1C=CC2(C)NC12,1.5789,76.55,-0.2263,0.0178,0.2441,936.4632,0.166127,30.28,-1821.8067191241,-1833.8630495411,-1844.532585068,-1694.628215076
C1CN=C(OC1)N2CC2,1.8667,78.79,-0.2291,0.0414,0.2705,1231.4868,0.161534,30.18,-1808.595144638,-1820.4538097201,-1831.122717738,-1679.440614749
CC(O)C(=O)C#CCO,3.0011,77.01,-0.2695,-0.0675,0.202,1829.0069,0.132276,35.78,-1671.8828963531,-1680.428941424,-1689.911857432,-1558.775654121
CC1CCC(CC#N)C1,4.1363,86.45,-0.3116,0.038,0.3497,1619.2749,0.195427,34.948,-2130.728144806,-2144.3369324891,-2156.784828522,-1983.4442523981
CCC1(COCOC1)O,1.8895,73.8,-0.2469,0.0771,0.3239,1214.3762,0.182889,34.751,-1939.1690998851,-1952.1685763291,-1964.023476357,-1796.964892832
OCC1C2C(O)CCN12,3.177,73.8,-0.2285,0.0602,0.2888,1141.5476,0.171848,33.533,-1851.1722577971,-1863.373542793,-1874.635446816,-1715.9039077211
CC(C[NH3+])CCC([O-])=O,6.9899,79.12,-0.2356,0.0378,0.2734,1525.8495,0.194531,37.136,-2026.6476195391,-2039.8573114981,-2052.3052075311,-1879.0575027391
CC#Cc1c[nH]cc1C,1.7969,92.63,-0.1928,0.025,0.2177,1501.279,0.147338,34.055,-1870.2899469911,-1880.2328270961,-1890.308739109,-1750.6616312311
c1(c(n[nH]c(=O)n1)N)N,6.143,69.56,-0.2236,-0.0521,0.1715,1077.5758,0.104161,29.332,-1385.945870323,-1393.632228064,-1401.336156057,-1288.594751572
C1C2CC1CCC2,0.0753,69.67,-0.2736,0.0815,0.3551,661.041,0.175932,24.312,-1792.867886571,-1806.1076989621,-1816.777861998,-1667.045429472
CN1C(COC1=O)C#N,4.2411,65.82,-0.2754,-0.0022,0.2732,1063.4912,0.113572,29.009,-1548.970198487,-1557.079497294,-1565.375793783,-1446.644815893
C#CC1(CC1)NCC=O,3.4202,78.86,-0.2303,-0.0171,0.2132,1288.6992,0.144352,35.076,-1763.205536141,-1773.204264547,-1783.28017656,-1642.3912283711
N=C1NC(C=O)C11CO1,2.6684,69.6,-0.2544,-0.0442,0.2102,1127.1093,0.110928,29.954,-1490.896123064,-1499.027384686,-1507.324308684,-1388.504852025
CC12CC1NC(=O)C=C2,4.3537,79.08,-0.2339,-0.031,0.2029,1122.5331,0.149115,31.269,-1826.203047178,-1837.2258702721,-1847.301782285,-1703.51123248
C#CC12CN3C(CC13)C2,1.0879,82.11,-0.2296,0.038,0.2676,1002.4636,0.149551,29.013,-1799.058262856,-1810.716125058,-1820.792037071,-1675.898953953
CCOC(C)C(C)=O,2.8073,72.5,-0.2402,-0.0113,0.2289,1268.4367,0.173001,35.335,-1850.1619683071,-1861.513606117,-1872.77551014,-1719.123028891
OC1CCCC2CCC12,1.4094,84.7,-0.256,0.0755,0.3315,1174.3626,0.208944,33.638,-2168.3165614151,-2183.5932680201,-2196.634160058,-2012.620283353
O=CC12NC1CC21CO1,2.0756,71.13,-0.2485,-0.0415,0.207,1055.651,0.123347,29.209,-1585.08145891,-1594.435108064,-1603.325028067,-1475.6300841121
CC1CCNC(=O)C1=O,5.9796,72.89,-0.2365,-0.0583,0.1782,1094.7844,0.148915,31.727,-1786.3945037271,-1797.037056367,-1807.1129683801,-1664.352160844
CC#CCC(O)C(C)=O,3.3205,80.99,-0.2517,-0.0257,0.226,1616.8292,0.155198,37.335,-1862.4994227561,-1872.5188589591,-1883.187139468,-1736.968129833
O=C1CN2CC(C2)C1=O,3.717,68.5,-0.2287,-0.0863,0.1424,960.571,0.125541,27.606,-1619.9885295621,-1629.7475495301,-1638.637469533,-1510.1870047421
CCN1C2CC1C2O,2.0521,73.08,-0.1994,0.0722,0.2716,967.4953,0.164868,30.66,-1721.212006352,-1733.074436488,-1743.743972015,-1594.457698388
CC12N3CC1(C3)CC2=O,2.9104,77.66,-0.2209,-0.0338,0.1871,965.8873,0.146495,30.892,-1714.872910434,-1725.9942524411,-1736.070164454,-1592.0079032521
CCC(=O)OC(=N)C#N,2.6445,69.73,-0.2984,-0.0759,0.2225,1478.9446,0.109814,32.156,-1539.1747829971,-1546.48965541,-1554.785951899,-1438.62085831
C1CN1c2nc(no2)O,4.357,65.28,-0.2414,-0.0026,0.2389,1182.726,0.102084,26.965,-1385.899434657,-1393.720079324,-1401.423379808,-1289.291914071
CN1C2C1C1NC2C1=O,4.7182,72.73,-0.2397,-0.001,0.2387,1001.9685,0.136636,28.903,-1646.178872695,-1656.754909381,-1666.23719788,-1529.375602453
CCC1(C)C(C)C1CO,1.7681,89.15,-0.2501,0.0655,0.3156,1469.3505,0.226602,41.966,-2283.6997787901,-2298.7305018671,-2312.956758406,-2117.1984232571
O=C1OCCNC1C#N,5.9887,65.45,-0.2557,-0.0218,0.2339,1037.4755,0.114313,28.504,-1530.473743203,-1538.8585184611,-1547.155442459,-1427.8917094281
N=C1NC2C=CCOC12,4.1544,76.01,-0.2306,-0.0004,0.2302,1047.2175,0.137623,29.203,-1678.760394993,-1689.0829180431,-1698.565834051,-1562.580868697
CCc1ccoc1CC,0.636,86.34,-0.2069,0.0258,0.2327,1380.012,0.18234,34.952,-2067.486532768,-2080.1371142081,-2091.992014236,-1927.1585776251
CCOC(=N)C=O,2.5046,56.58,-0.269,-0.0751,0.1939,977.2543,0.111841,26.086,-1334.4543643101,-1342.058518372,-1349.763701383,-1243.226478381
CCC1(C)OC1CO,2.1196,71.46,-0.2587,0.0797,0.3384,1192.0312,0.174696,34.62,-1827.9111266761,-1839.6392698861,-1850.901801418,-1696.008734876
OC12CCC(C=C1)C=C2,1.2076,78.23,-0.232,0.005,0.2371,930.5968,0.161523,30.724,-1920.0959638301,-1932.505581814,-1943.174489832,-1790.1275547681
CC(O)C1(C)CC1(C)C,1.2579,89.45,-0.2498,0.0722,0.322,1321.8071,0.225609,42.954,-2287.393924273,-2302.453512764,-2316.680396812,-2120.418171936
CCC1CCC11CCO1,1.5144,85.71,-0.2341,0.0754,0.3095,1348.8295,0.20574,35.193,-2152.4173658821,-2166.9975374971,-2180.037802026,-1998.1072552011
N#CC1COC11COC1,3.3219,68.63,-0.2648,0.0067,0.2715,1089.8808,0.124139,28.769,-1603.309967851,-1612.477874341,-1621.367794344,-1494.653019447
C1CC1CC#N,4.0027,53.78,-0.3029,0.0346,0.3375,669.5084,0.108659,21.499,-1279.374134326,-1287.106927733,-1294.219742248,-1196.229191826
CCN=C1C(=O)C=CN1,5.8159,81.81,-0.2293,-0.0742,0.1551,1381.7355,0.135616,31.848,-1710.224951271,-1719.780658323,-1729.263574331,-1595.350016186
C(C=O)c1c(n[nH]n1)N,1.1868,68.81,-0.2141,-0.042,0.1721,1102.9188,0.114135,29.661,-1475.931915941,-1484.108358211,-1492.405282209,-1373.023577486
OC1CC23COC12CN3,2.0601,70.06,-0.2217,0.0372,0.2589,933.8533,0.148135,30.238,-1684.9796366921,-1696.2785637461,-1706.354475759,-1561.704866133
C#CCC(=O)C1COC1,3.0225,73.59,-0.2509,-0.0301,0.2208,1243.2184,0.133473,32.271,-1707.5367027151,-1716.871526599,-1726.354442607,-1593.6682920661
CC1CC(=O)C(C)(C)C1,2.6796,85.47,-0.2318,-0.0116,0.2202,1279.9358,0.204408,37.886,-2197.13491224,-2211.3699539051,-2224.410218434,-2042.640941422
OC1C2CC=CC12O,2.7453,64.91,-0.2321,0.0023,0.2344,796.7003,0.130475,28.464,-1576.2975879281,-1586.032135045,-1594.922682557,-1468.5856680781
COCC(CCO)OC,2.0415,80.17,-0.2427,0.0811,0.3238,1873.9602,0.202331,40.089,-2042.1734472171,-2055.219359327,-2068.260251365,-1889.6542472221
OC1C2C=CC11CCC21,1.5377,79.54,-0.228,-0.001,0.227,950.8469,0.161181,29.782,-1862.4285142391,-1875.010069689,-1885.678350198,-1732.383549079
O=CC12CC3CCC1N23,3.3824,76.55,-0.2427,-0.0295,0.2132,1073.9195,0.149403,28.512,-1792.4336503431,-1803.8536866341,-1813.929598647,-1669.5203249681
c1(c(oc(=O)o1)N)N,5.226,53.51,-0.2102,0.038,0.2482,864.9687,0.084719,26.194,-1214.33659153,-1220.574658499,-1227.093221991,-1132.689513013
CC(=NC)NC(=O)C=O,1.6507,78.31,-0.2544,-0.0867,0.1676,1515.0798,0.133148,34.175,-1665.888930385,-1674.64581848,-1684.128734488,-1551.941453602
CC1CC2COCCC12,1.3688,85.2,-0.2401,0.0801,0.3203,1213.3311,0.208619,33.252,-2164.216417609,-2179.4805740341,-2192.521466072,-2008.592303082
CC(O)C12CC1C1OC21,0.9882,74.07,-0.229,0.0619,0.291,1149.5792,0.157477,33.179,-1808.7570419601,-1820.308855141,-1830.977763159,-1679.975879926
c1cc(oc1)C#CC#N,5.9886,92.11,-0.2419,-0.0716,0.1703,1592.3652,0.078899,26.046,-1437.090363859,-1443.1972814471,-1449.71521743,-1354.737965226
N=COCC1(CC1)C#C,3.3761,80.81,-0.252,0.0258,0.2778,1329.7897,0.145583,34.357,-1767.1958658721,-1777.263620268,-1787.339532281,-1646.318807202
CCN1CC1(C)C#CC,0.9327,94.61,-0.2213,0.0531,0.2744,1754.8724,0.190796,39.308,-2073.589685302,-2086.1367277571,-2098.58462379,-1927.910960916
c1c2c([nH]n1)NCCC2,3.2669,77.53,-0.1982,0.0359,0.234,1074.0682,0.153179,28.486,-1772.997186577,-1784.548999758,-1794.624911771,-1649.430624333
CCC(O)C1=CN=NN1,4.3155,73.52,-0.255,-0.0013,0.2536,1386.5986,0.148483,32.003,-1704.0239073331,-1714.492012471,-1724.567924484,-1582.022352535
CC1(CC=CC1)C,0.1035,71.52,-0.2344,0.0313,0.2657,746.4522,0.171964,28.498,-1804.508178521,-1816.8450054611,-1827.515168497,-1679.637025066
NC1(CC1OC=O)C#N,2.3536,68.53,-0.264,-0.0209,0.2431,1388.4177,0.110621,31.971,-1513.445658979,-1520.951921637,-1529.248845635,-1412.043342124
CCc1cccc(n1)C,1.3444,90.03,-0.2414,-0.0175,0.2239,1328.2618,0.17182,33.14,-2028.530146539,-2040.6209899511,-2051.882266465,-1894.5538374941
CNC1=CC(=O)CC1=O,4.4063,78.57,-0.233,-0.0685,0.1645,1252.9764,0.124056,31.018,-1666.9456555411,-1675.6994060911,-1684.589326094,-1558.618776871
CC12CC1(O)C(=O)C2O,3.7275,70.46,-0.2438,-0.0119,0.2319,1043.2539,0.133276,33.889,-1675.3398434341,-1684.711690349,-1694.194606357,-1559.979843892
CC1=CCC2(C1=O)CC2,3.1242,83.68,-0.235,-0.0358,0.1992,1158.5686,0.159299,32.277,-1938.9507267531,-1950.4793221011,-1961.148230119,-1810.5743080241
OCC(=O)N1C2CC1C2,4.626,74.02,-0.2459,0.0057,0.2516,1245.0674,0.147572,30.541,-1718.434024009,-1729.321305159,-1739.397217172,-1596.256766691
N=C1OC2(CC12)C1CO1,2.4705,71.61,-0.2636,0.0139,0.2775,1176.0672,0.123875,28.792,-1588.9193039541,-1598.3683344761,-1607.258254479,-1479.6034711001
O=CCCC1CC(=O)O1,2.7777,70.46,-0.2595,-0.03,0.2295,1730.6716,0.134146,30.996,-1710.2098910551,-1719.7241825131,-1729.2070985211,-1596.001998037
CC12CCC3C(CC13)O2,1.4392,80.73,-0.2303,0.0888,0.3192,950.4845,0.185285,30.42,-2040.7885348541,-2054.9752583261,-2066.830158354,-1897.5690182391
CC1C2OCC11OCC21,1.213,74.31,-0.2446,0.0604,0.305,960.3208,0.160699,29.564,-1807.0282546651,-1819.425949978,-1830.094857996,-1677.03662777
O=CC(=O)C(=O)C1CN1,1.2163,65.46,-0.2545,-0.1213,0.1332,1229.8123,0.098364,29.747,-1440.6740677581,-1447.5503113801,-1455.2542393731,-1346.073948463
OCC1(CCCN1)C#N,3.9937,75.26,-0.2339,0.0314,0.2653,1154.4816,0.160898,33.248,-1821.705062666,-1833.007127265,-1843.675407774,-1693.0054768021
CN=C1OC2C(C)CC12,2.2515,82.15,-0.244,0.031,0.275,1250.74,0.170719,32.925,-1917.619813316,-1929.785330299,-1941.046606813,-1782.770639252
CCc1nc(c(o1)N)O,1.9756,72.74,-0.2041,0.0113,0.2154,1315.9692,0.135902,33.234,-1663.1975442841,-1672.570646217,-1682.053562225,-1548.026424951
Cc1cocc1C(=O)N,2.6974,72.18,-0.232,-0.0187,0.2132,1153.6804,0.124899,31.237,-1668.5464310001,-1677.456431291,-1686.345723785,-1559.7633532871
O=CC12OC1CC1CC21,2.6653,72.46,-0.2569,-0.0371,0.2198,1028.2724,0.136314,28.639,-1729.1612903641,-1739.71222669,-1749.195142698,-1612.903952952
C#Cc1c([nH]cn1)C#N,3.4804,78.14,-0.2436,-0.0551,0.1885,1086.0024,0.078992,27.248,-1391.740288429,-1397.755589703,-1404.273525686,-1308.785481156
CC12C3C1C1(C)C3OC21,1.7883,78.26,-0.2378,0.0858,0.3236,989.0476,0.158926,30.705,-1868.6709737711,-1880.7906825971,-1891.458963106,-1739.1964142921
CC12OCCC11CC2C1,1.3786,82.02,-0.2431,0.0851,0.3282,967.7737,0.184156,31.435,-1997.7991482821,-2011.716670393,-2023.571570421,-1854.931664216
[NH3+]C12CC1(CC2)C([O-])=O,6.079,72.71,-0.2446,0.0199,0.2646,1072.4608,0.148939,31.795,-1757.1908623761,-1768.0963412871,-1778.1722533001,-1634.4262566341
C1C2C=CC3(CCO3)C12,1.6037,80.63,-0.2269,0.0056,0.2325,1051.4407,0.160818,29.521,-1898.3565420341,-1910.5917125161,-1921.260620534,-1769.2936284591
CC12CC(O1)C(=O)NC2,4.3026,71.57,-0.2309,0.0197,0.2506,1041.9206,0.149111,30.524,-1768.1032438861,-1779.2365085641,-1789.3117930681,-1644.9985282661
OC12CC(C1)(C2)OC=O,3.819,70.15,-0.2736,-0.0007,0.2729,1324.6066,0.134554,31.077,-1666.4110178731,-1676.2666742271,-1685.7495902351,-1551.4827445231
OC1(CC1)C12CC(C1)C2,1.2728,82.64,-0.2349,0.0703,0.3051,1128.9114,0.182224,33.565,-1994.79463519,-2008.11665126,-2019.971551288,-1853.125065805
C(=O)c1c(c([nH]n1)N)O,5.0617,68.85,-0.2244,-0.0472,0.1772,1184.6373,0.101221,30.464,-1410.8943731451,-1417.8980010941,-1425.601929087,-1315.0342157781
CCC(O)CC1CC1C,1.3788,89.93,-0.2514,0.0706,0.322,1868.1448,0.226745,41.038,-2286.067997756,-2301.21355498,-2315.439811519,-2120.136420395
C1CN=C(C(=O)OC1)N,2.6295,72.46,-0.2346,-0.0361,0.1985,1096.84,0.137972,30.71,-1662.533639762,-1672.586961451,-1682.069877459,-1546.322738016
OC1C(CC#N)C1C=O,2.8292,71.4,-0.2599,-0.0395,0.2204,1384.9128,0.122597,32.192,-1624.700494643,-1633.1925739401,-1642.082493943,-1516.8028321291
CC(O)C(CCO)C=O,2.3102,75.8,-0.2462,-0.0174,0.2288,1597.0306,0.178551,39.171,-1936.6295709621,-1948.206484503,-1960.060757022,-1797.056509146
OC(C=O)C1COC1,2.9139,61.11,-0.2481,-0.0472,0.2009,998.0601,0.129278,27.982,-1521.403728117,-1530.639405579,-1539.529953091,-1414.918588362
O=CC1NC2CCOC12,4.1248,71.87,-0.2369,-0.0261,0.2108,1101.0521,0.148857,29.348,-1741.9812992341,-1753.1001312051,-1763.176043218,-1619.48150229
OC12C3CC1C(C#N)C23,5.3351,72.8,-0.2568,0.0332,0.29,1029.6712,0.125125,28.861,-1646.4850970871,-1656.100417494,-1664.990337497,-1536.885630165
CC1(C)C2CC1(C2)C#C,0.6459,90.25,-0.2526,0.0451,0.2977,1124.7647,0.181164,35.98,-2040.132787949,-2053.0218228091,-2064.876722837,-1898.9081224451
CCC12CC1C(C)C=C2,0.2436,91.27,-0.2228,0.0226,0.2454,1360.5546,0.205978,35.985,-2221.095715896,-2235.7612287351,-2248.802120773,-2066.436082702
OCC12NC(C=C1)C2=O,1.6178,70.08,-0.2526,-0.0068,0.2458,1023.7083,0.124473,29.69,-1599.2029214461,-1608.4919371731,-1617.381857176,-1489.9579971091
CCc1nc(no1)OC,0.7288,71.61,-0.2564,-0.0107,0.2457,1436.4584,0.135664,30.981,-1644.5887648891,-1654.10744891,-1663.590364918,-1529.806073627
O=CC1CC1(C#N)C#N,3.8447,69.76,-0.2882,-0.0703,0.2179,1174.6932,0.087668,29.44,-1445.6301338401,-1451.878240953,-1458.989172941,-1357.004527734
C1C(=NO)C(=O)CO1,1.7934,59.37,-0.2398,-0.0795,0.1603,884.1224,0.094807,25.662,-1273.860840252,-1280.928474119,-1288.039406107,-1186.239876055
C#CC1=CCCN1C=O,3.8511,83.44,-0.2118,-0.0288,0.183,1145.6242,0.12383,30.838,-1676.088461671,-1684.980264201,-1693.870184204,-1567.665574124
C1C2NC2C11COC=N1,1.1344,72.36,-0.2346,0.0213,0.256,1026.6269,0.138322,27.516,-1666.4718862461,-1677.1615020611,-1686.644418069,-1549.9208746221
CCN1CC2(C1)CO2,2.2823,73.3,-0.2151,0.082,0.2971,1178.0965,0.164348,30.369,-1744.522083175,-1756.2652866011,-1766.934822128,-1617.98175578
CC(CO)C1CC1C#N,3.5709,79.53,-0.2674,0.0262,0.2936,1361.7408,0.170003,35.971,-1928.4857591601,-1940.06330021,-1951.325204233,-1794.2697416771
OC12CC(C1)C2C#C,1.7942,71.39,-0.2523,0.0469,0.2991,873.4813,0.129708,28.838,-1584.5348985711,-1594.164024176,-1603.054571688,-1477.335653574
OC12CC1C=CC(=O)C2,2.9898,75.51,-0.2385,-0.053,0.1854,1071.8306,0.136239,30.623,-1749.3896704881,-1759.6400300031,-1769.122946011,-1633.365766424
OCCC1(O)COC1=O,2.3311,64.31,-0.2672,-0.0097,0.2574,1264.2322,0.133976,33.394,-1640.5733347981,-1649.755673995,-1659.238590003,-1525.726010109
N=C1NN=NC(=C1)C#C,0.5095,81.38,-0.2391,-0.0846,0.1545,1154.4415,0.089731,28.036,-1355.817280706,-1362.719252197,-1369.830184185,-1265.781034368
COCC1(C)CC1CO,2.2265,84.1,-0.2507,0.0766,0.3272,1664.0736,0.203021,39.441,-2092.9157074841,-2106.402758421,-2119.443650459,-1939.659811923
C(=O)n1c(=O)[nH]nn1,3.0687,50.97,-0.2861,-0.0755,0.2106,795.4999,0.061061,21.959,-1020.915727406,-1025.837280493,-1031.169224466,-952.115013137
CCC1=NC2CC2(C)O1,1.4543,79.96,-0.2343,0.0245,0.2588,1252.1673,0.170605,33.504,-1938.1004520581,-1950.3124047071,-1961.57430873,-1802.997136849
CC(O)(CC#C)CC#N,4.7651,78.08,-0.2773,0.014,0.2913,1384.6873,0.144007,37.146,-1793.202976377,-1802.837122054,-1812.913034067,-1672.244969046
CC(C)OC=NCC=O,4.4728,82.53,-0.2389,-0.0192,0.2197,2167.007,0.166341,36.975,-1882.255288603,-1893.223518414,-1904.485422437,-1749.591100877
CCOC1CC1(O)C=O,3.2678,74.96,-0.2426,-0.0231,0.2195,1431.1827,0.155504,35.665,-1801.6134795041,-1812.282387522,-1822.95129554,-1673.981913958
OC1CCCC(=O)OC1,2.7863,70.96,-0.2646,-0.0079,0.2567,1161.5539,0.159701,32.604,-1829.8338142521,-1841.2808334301,-1851.9497414481,-1701.1982343061
OC1(CCC2NC12)C#C,1.8278,76.69,-0.2378,0.0315,0.2693,1045.4569,0.147509,32.929,-1766.967452596,-1777.730486964,-1787.806398977,-1644.472048215
Cc1ccc(cc1C)N,1.3335,92.63,-0.1904,0.0138,0.2043,1297.9813,0.171994,35.023,-2029.3427706941,-2041.463107029,-2052.725011052,-1894.1039135411
CC(C#N)C#CCO,2.6605,70.4,-0.2741,0.0078,0.282,1448.8099,0.11709,31.131,-1510.732937572,-1518.256142973,-1526.55369448,-1412.695323975
CC(OC=O)C#C,3.9195,57.19,-0.2778,-0.0018,0.276,865.6651,0.098627,26.632,-1302.1232181031,-1308.76414585,-1315.876332856,-1218.052072319
CNC(=O)C1(C)CC1O,4.4727,78.01,-0.2289,0.0219,0.2507,1282.1626,0.169645,36.504,-1891.0391595851,-1902.623603234,-1913.885507257,-1756.368198077
CC1CC2N=C(C)OC12,1.299,79.09,-0.2351,0.0275,0.2627,1129.1745,0.171638,32.136,-1941.056646957,-1953.512073098,-1964.773977121,-1805.76382403
CCCC1C2C3OC1C23,1.6368,81.42,-0.2293,0.0755,0.3047,1401.7925,0.182592,32.252,-1997.4941789081,-2010.9153414001,-2022.770241428,-1855.9312860531
CC1CC23CC(C2C)N13,1.2834,88.52,-0.2008,0.0813,0.282,1128.8172,0.193808,34.318,-2018.3362628341,-2032.5612643551,-2045.009160388,-1869.337388329
c1c(cn(n1)C=O)CO,3.5327,71.85,-0.2607,-0.0513,0.2094,1377.5301,0.113309,28.856,-1529.231275383,-1537.4685860261,-1545.7655100241,-1426.8745173391
CC1C2N1CCC2=O,2.4685,67.9,-0.2353,-0.0235,0.2119,839.8253,0.142915,27.673,-1651.81704106,-1662.3654673501,-1671.849010867,-1537.813088467
C(=O)C(=N)NC(=N)C=O,2.1878,69.94,-0.2657,-0.1034,0.1623,1459.2314,0.099644,30.452,-1411.434030885,-1418.282664111,-1425.986592104,-1316.474348933
NC1=NNN=C(F)C1=N,2.2379,68.85,-0.2034,-0.0452,0.1581,1007.5151,0.090781,28.62,-1267.930880202,-1274.780140937,-1281.891072925,-1177.28218508
CC(=N)OC1C2CC1O2,1.926,73.35,-0.2531,0.0241,0.2771,1289.5215,0.146563,31.015,-1707.5492528951,-1718.328602497,-1728.40451451,-1585.543933043
Cc1cccn(c1=O)C,3.3481,83.72,-0.2057,-0.027,0.1787,1132.6148,0.148635,31.806,-1853.244920024,-1863.848567106,-1873.924479119,-1731.2985860181
O=C1NC2CC3(CN3)C12,5.0453,73.15,-0.2373,0.0269,0.2641,1041.9844,0.137419,29.048,-1672.049813747,-1682.5078787411,-1691.99016724,-1555.6606994451
CC12CN(C1)C21CC1O,1.6943,80.13,-0.2289,0.0668,0.2957,1071.2138,0.170105,33.663,-1862.433534311,-1874.8500548941,-1886.111958917,-1726.671334652
CC1CC(C)=CCC1=O,2.8044,85.14,-0.2329,-0.0096,0.2233,1308.9833,0.181956,35.032,-2070.6830636141,-2083.5250352991,-2095.379935327,-1929.3755669221
CC12OC3C(C13)C2C=O,3.3951,71.76,-0.2356,-0.0275,0.2081,1037.5493,0.134177,30.015,-1701.1474060771,-1711.296109134,-1720.778397633,-1585.6173515961
CCC1(CC1)CCOC,1.0413,90.05,-0.2497,0.0807,0.3304,1754.7611,0.22714,39.926,-2278.2172326571,-2293.5290797661,-2307.755963814,-2112.012688881
Cc1ccc([nH]c1=O)N,4.9872,82.68,-0.1908,-0.0153,0.1755,1196.62,0.137716,32.194,-1743.1585061181,-1752.993454675,-1762.475743174,-1627.1735076121
CCC1OC11CCC1=O,3.4843,78.35,-0.2409,-0.0366,0.2042,1388.9181,0.156936,33.431,-1857.9198620741,-1869.036184009,-1879.705092027,-1730.146479494
COC=NCC(=O)CO,3.3182,74.18,-0.253,-0.0292,0.2238,1862.2297,0.143824,35.103,-1698.2263516821,-1707.60259116,-1717.678503173,-1578.569798017
C1COC(O1)C(=N)N,3.1613,60.96,-0.2351,0.0306,0.2657,883.6949,0.132477,27.614,-1490.636334338,-1500.123642909,-1509.014190421,-1383.465327246
NC1=C(F)C(=N)N=NN1,6.1007,68.96,-0.2135,-0.0532,0.1603,1018.0066,0.08974,28.825,-1250.686932882,-1257.381198894,-1264.492130882,-1160.355129805
O=C1OC2CC2C2CN12,5.134,67.96,-0.2613,0.0162,0.2775,918.8481,0.126181,26.989,-1619.0623262781,-1629.016501545,-1637.906421548,-1508.925711652
OC1(CC2CNC12)C#N,3.2128,72.64,-0.2345,0.0088,0.2432,1079.3971,0.136351,31.089,-1665.0618735231,-1675.057464384,-1684.540380392,-1549.032949387
OC12CC(OC1)C2C#C,1.6992,73.9,-0.2416,0.0404,0.282,1000.6596,0.135225,31.451,-1696.8659121701,-1707.000810029,-1716.483726037,-1580.833850489
Cc1c(nc[nH]1)CC=O,3.9497,76.39,-0.217,-0.0164,0.2006,1211.4817,0.136133,31.151,-1725.7488964221,-1735.333468888,-1744.816384896,-1610.8971791701
OCC1C2N3CC3C12O,3.2153,71.78,-0.2209,0.0594,0.2803,1153.1813,0.146227,32.847,-1674.626365701,-1685.2337778371,-1695.30968985,-1552.3631396501
C#CC1OC1(C#N)C#N,4.1009,68.42,-0.3067,-0.0647,0.242,1102.9703,0.063047,28.968,-1277.2211509471,-1281.803849174,-1287.728789152,-1201.68601009
CCC12CC(C1)CC2O,1.1868,84.87,-0.2577,0.0766,0.3343,1159.9345,0.20696,35.279,-2162.6288198391,-2177.4957630671,-2190.536655105,-2007.5167526561
CC1C2C3CC2(CO)N13,2.6671,79.52,-0.2261,0.0654,0.2915,1128.2213,0.170585,32.808,-1862.5646836921,-1875.0514852831,-1886.313389306,-1726.8953553651
OCC(O)C1NC1C#N,2.6752,68.85,-0.2676,0.006,0.2736,1272.6957,0.135511,33.265,-1619.0899366741,-1628.43605572,-1637.918971728,-1504.096402388
OC1CC2CC3(O)C2C13,2.1582,74.15,-0.2306,0.0761,0.3067,993.1243,0.160507,31.367,-1844.902187869,-1857.011856551,-1867.680764569,-1715.1885474611
CCC1OC2CC2C=C1,1.0558,85.0,-0.232,0.0143,0.2463,1285.9098,0.183089,33.201,-2034.2618137451,-2047.587594869,-2059.442494897,-1892.44791729
OC1C(=O)NCC11CN1,2.1859,68.43,-0.2496,0.0175,0.2671,1057.2663,0.137669,30.695,-1646.2102481451,-1656.298710338,-1665.781626346,-1529.8612944191
C1CC11CC2NC12,1.6272,64.85,-0.2232,0.0845,0.3077,677.5094,0.138058,24.005,-1509.88705544,-1520.3426103981,-1529.233785419,-1404.016246996
O=CC12CC(C1)COC2,2.3078,75.6,-0.2479,-0.0277,0.2202,1079.0931,0.160432,30.002,-1858.6446349691,-1870.6400970131,-1881.309005031,-1729.566661178
c1conc(c1=NO)N,1.9741,72.92,-0.2075,-0.0345,0.173,1095.5587,0.101391,29.986,-1365.307726822,-1372.848502475,-1380.552430468,-1268.442927546
CN1C2CN3CC1(C)C23,1.2159,81.83,-0.1913,0.0751,0.2665,994.9074,0.183275,32.276,-1944.917709834,-1958.537792679,-1970.392692707,-1801.959236963
CC1CC2(CC2)N1C=O,4.0023,81.88,-0.2263,0.0248,0.2511,1218.3576,0.170108,33.766,-1927.4196213691,-1939.5041896911,-1950.766093714,-1792.6382182771
CC1(CO)CCC1C#N,2.8126,79.17,-0.2737,0.0246,0.2983,1265.1004,0.170163,35.601,-1930.0846520921,-1941.8058927031,-1953.067169217,-1795.497149281
CC1C=CC2OCC1O2,1.8429,74.63,-0.2425,0.0059,0.2484,987.5439,0.16177,29.399,-1869.513090849,-1881.8103847221,-1892.4792927401,-1739.7599173741
OC1C=CCNC1C#N,5.1958,74.27,-0.2524,-0.0045,0.2479,1113.1854,0.13793,30.742,-1693.449753174,-1703.4967997731,-1712.979088272,-1577.3863160431
C(c1c(c([nH]n1)O)O)O,1.3145,63.87,-0.1965,0.0258,0.2223,1152.8938,0.113379,31.686,-1465.761250069,-1473.738144477,-1482.035068475,-1362.841616452
CC1(O)CNC1C#N,3.4452,65.34,-0.2551,0.012,0.2671,910.033,0.129998,30.066,-1532.7955265031,-1541.929547507,-1550.820095019,-1425.622636884
C1C=CC(=O)N1CCO,3.5782,75.07,-0.232,-0.0214,0.2106,1228.8553,0.148257,31.724,-1775.7852090641,-1786.3010048861,-1796.376916899,-1654.20785035
[NH3+]CC#CC(O)C([O-])=O,4.3587,70.62,-0.2555,-0.0045,0.251,1691.3732,0.122596,34.295,-1564.9936408021,-1572.9812028631,-1581.8704953571,-1458.073009801
CN1CC2(C)NC(=O)C12,3.446,76.83,-0.21,0.0193,0.2293,1090.9698,0.158907,32.965,-1811.233192474,-1822.66891649,-1833.337824508,-1682.073015004
c1c(con1)N2CC2,3.686,63.74,-0.224,-0.009,0.215,918.8034,0.108512,23.868,-1383.492937642,-1391.8777129,-1399.581640893,-1289.106171407
CCOCC(C)C1CO1,1.1296,83.62,-0.2527,0.0891,0.3417,1903.2769,0.203307,37.957,-2095.977951404,-2109.69153309,-2122.732425128,-1942.8130446481
CC12CC3OC1COC23,2.0067,73.45,-0.2259,0.0856,0.3115,901.8005,0.161389,28.797,-1852.0313176181,-1864.559534803,-1875.2284428211,-1721.910423869
OCC12NC1CC=C2,1.1867,68.79,-0.2268,0.0151,0.242,911.15,0.143292,28.283,-1634.649649838,-1645.078849418,-1654.562392935,-1520.848382652
CC12CC1CCCOC2,1.1657,85.33,-0.2424,0.0851,0.3274,1165.8597,0.207878,34.396,-2163.4150886161,-2178.5462131331,-2191.587105171,-2007.7344982791
OC12C3CC11COC2C31,0.8013,71.37,-0.232,0.0695,0.3015,853.4706,0.137249,27.609,-1675.2802300791,-1686.23590971,-1695.718198209,-1558.2937272091
CC(=O)C1=CCC2NC12,3.8184,79.34,-0.236,-0.0481,0.1879,1204.569,0.147823,31.007,-1804.223916944,-1815.074175063,-1825.149459567,-1682.192241714
CCC1(CC)COC1=N,2.3727,82.6,-0.2607,0.0309,0.2916,1215.4682,0.1934,36.776,-2057.9960866521,-2071.2741770921,-2083.722073125,-1910.3269037181
O=C1NC2CCOC2O1,5.4047,63.76,-0.2661,0.0531,0.3191,997.1272,0.127453,26.81,-1616.547897715,-1626.3269979711,-1635.216917974,-1506.698054702
OCC#CC1CC2CC12,1.263,85.54,-0.2388,0.0342,0.273,1749.4203,0.158667,33.236,-1868.396124829,-1879.503661638,-1890.172569656,-1741.8087342591
OC1COC(C1)OC=N,2.7036,70.58,-0.265,0.0235,0.2885,1404.3535,0.147518,31.811,-1700.1622169471,-1710.566943676,-1720.642855689,-1578.769345879
OC1CC11CCCCO1,1.6309,78.83,-0.2352,0.0804,0.3155,1214.8033,0.183511,33.622,-1982.2871258021,-1995.6737752991,-2007.528675327,-1839.8501129101
OCC1OC1C1CN1,2.0307,64.15,-0.2504,0.0637,0.3141,1050.9724,0.142378,29.042,-1561.123792799,-1571.201587339,-1580.685130856,-1447.802569998
Cc1c(onn1)N2CC2,4.7923,73.62,-0.2282,-0.0217,0.2065,1117.4465,0.123481,29.513,-1548.471328832,-1557.463532802,-1566.353452805,-1439.7949276491
C1NC1C1=NCCCO1,2.0918,77.96,-0.2386,0.0207,0.2593,1280.4484,0.161801,30.351,-1806.245750942,-1818.042292633,-1828.711200651,-1677.433840967
c1c(c(cnc1F)F)N,4.1434,64.45,-0.2352,-0.0184,0.2168,1102.5939,0.089548,27.777,-1392.316341691,-1399.374562923,-1406.485494911,-1302.254994993
OCCC(=O)COC=N,4.2518,71.9,-0.2509,-0.0305,0.2204,1889.8448,0.144429,34.974,-1698.6957284141,-1708.180526949,-1718.256438962,-1578.625018809
CC1=CC2C3CC1CC23,0.3522,86.67,-0.2107,0.0333,0.244,1012.0187,0.186306,30.276,-2108.839375868,-2123.0399045381,-2134.894804566,-1965.926711154
COCCN=CNC=O,1.2404,81.29,-0.247,-0.0252,0.2218,2211.323,0.157746,34.737,-1771.5670935661,-1781.98750802,-1792.656416038,-1644.783920188
C1C2OC3=C(NN=C3)C12,3.3444,70.4,-0.2031,0.0194,0.2226,945.9406,0.116545,25.371,-1553.182038895,-1562.6191467461,-1570.916070744,-1449.138536659
CC12CC1C=C1COC21,1.3325,81.15,-0.2286,0.0004,0.2291,1027.5829,0.160243,30.351,-1882.8131441041,-1894.9780335781,-1905.646941596,-1753.3592924221
OC(CCCC#C)C=O,2.0737,79.73,-0.2615,-0.0408,0.2207,2034.8736,0.15552,36.5,-1847.5992215511,-1857.995790663,-1868.664698681,-1720.975435459
C1C=CC(=O)NC=N1,1.3814,65.8,-0.2558,-0.0504,0.2054,836.3823,0.109957,24.62,-1438.394327561,-1446.686858996,-1454.391414498,-1343.868254328
CC(C)C(C#C)(C#C)O,1.0355,83.03,-0.2668,0.011,0.2778,1177.6793,0.153791,40.111,-1867.3136718041,-1877.441667064,-1888.110575082,-1739.9877031411
CC1COC1C1CCC1,1.6945,85.83,-0.2377,0.0737,0.3115,1400.9337,0.206259,34.535,-2147.220963853,-2161.813058139,-2174.853950177,-1993.506986722
C1COCC(=O)OC=N1,2.2024,66.57,-0.2685,-0.0229,0.2456,998.9259,0.125161,28.473,-1584.1646682611,-1593.610561238,-1602.500481241,-1474.458524809
c1ccc2c(c1)nno2,3.7382,73.13,-0.2596,-0.0664,0.1932,932.1506,0.0924,23.522,-1463.249331542,-1471.142139744,-1478.253071732,-1372.364065527
CC1(CCC1)CN2CC2,0.9913,89.78,-0.2299,0.081,0.3109,1420.5079,0.217354,36.509,-2203.078677488,-2218.468963222,-2232.102851265,-2041.90173582
COC12C3NC1CC23O,1.6151,72.03,-0.2072,0.073,0.2802,1052.6429,0.147128,31.698,-1689.6037505131,-1700.3943952771,-1710.47030729,-1567.049360286
CCOC1(C)CC1C,0.9308,79.43,-0.2417,0.0886,0.3303,1188.231,0.197559,36.221,-2008.517002002,-2021.850313234,-2034.298209267,-1863.34404987
OC1C2C3C1OCC23O,1.4218,66.93,-0.2334,0.06,0.2934,1003.1768,0.13611,30.166,-1654.6653044111,-1665.039910708,-1674.522826716,-1538.070367157
CC12CN3C1COCC23,2.6226,78.69,-0.227,0.081,0.308,998.9876,0.17281,30.211,-1882.880287567,-1895.854036142,-1907.115940165,-1746.704559477
C#CC1(C#N)C2COC12,3.6797,73.16,-0.2559,0.0008,0.2567,1036.8299,0.099526,29.357,-1501.677982702,-1509.1986780671,-1516.90260606,-1405.855475875
Cc1cccnc(=O)c1,5.2422,81.9,-0.2455,-0.078,0.1675,1114.2366,0.125106,29.316,-1703.632969226,-1712.9470853131,-1721.837005316,-1594.485308784
O=CCC12CC3CC1C23,2.9046,79.71,-0.2388,-0.0199,0.2188,1250.9371,0.159165,30.257,-1886.9835689181,-1898.920672625,-1909.589580643,-1758.5964825361
OC1C(=O)OC11CC1,3.2386,58.2,-0.2632,-0.0035,0.2597,864.7367,0.105874,26.973,-1408.068700118,-1415.882442186,-1423.586997688,-1314.076637044
CC(CO)C(=O)NC=N,1.1083,77.36,-0.2564,-0.0216,0.2348,1627.1283,0.15835,36.121,-1786.0782391911,-1796.472925776,-1807.141833794,-1658.9599760071
NC1=NC2COC(C2)O1,0.2967,68.25,-0.2252,0.0485,0.2736,942.7247,0.139969,28.021,-1659.674708758,-1670.483551283,-1679.966467291,-1542.368803807
CCn1c(nc(n1)N)C,2.3213,79.25,-0.2019,0.0251,0.227,1276.4786,0.160503,34.176,-1796.641725697,-1807.59615031,-1818.265058328,-1668.262796932
OCC12CCC1(N2)C#C,1.8022,79.92,-0.243,0.0251,0.2682,1209.9599,0.146721,33.578,-1751.6794508291,-1762.114925499,-1772.190837512,-1630.008593274
CNc1c(nn[nH]1)C#N,7.873,72.78,-0.2333,-0.0137,0.2196,1166.0316,0.102333,29.296,-1409.853963223,-1417.069061705,-1424.772362189,-1313.742174747
CC1OC2C=CCCC12,1.8577,83.46,-0.2378,0.015,0.2528,1158.2584,0.1845,31.921,-2040.4948606421,-2054.082313019,-2065.937213047,-1898.364699651
OC12CC1(CC2)C1CN1,2.6589,79.56,-0.2293,0.0753,0.3046,1178.6244,0.171356,33.192,-1886.4671290111,-1898.863569306,-1910.125473329,-1751.243332074
CCC1(C#N)C(C)N1C,5.0576,84.26,-0.241,0.0286,0.2696,1255.1701,0.180378,37.883,-1983.944377071,-1996.0389855371,-2007.893885565,-1842.983892856
CC12CCC1C(CO)C2,1.2179,85.65,-0.2551,0.0774,0.3325,1349.1518,0.205616,36.218,-2147.1531928811,-2161.6706135961,-2174.711505634,-1992.7012651661
FC1=CC=C(F)C(=N)O1,2.8913,63.5,-0.2208,-0.0505,0.1703,1067.3693,0.076397,26.274,-1302.8737188671,-1309.1776742811,-1315.6956102641,-1219.64531767
NC1=[NH+][C-](C=O)C(=N)N1,9.5787,80.41,-0.1619,-0.0121,0.1498,1189.7873,0.113563,31.641,-1480.675883981,-1488.728706978,-1497.025630976,-1377.538504741
C#CCN=COC1CC1,2.6247,81.4,-0.248,0.0202,0.2682,1689.5526,0.144735,34.255,-1761.391407622,-1771.365035668,-1781.440947681,-1641.003805972
O=CCCC1(CN1)C#N,3.7844,74.39,-0.2644,-0.0365,0.2279,1497.8624,0.134505,32.352,-1683.5564462801,-1692.8442069891,-1702.326495488,-1569.3152952851
CC1COCC2(C)OC12,1.1507,78.24,-0.2479,0.0835,0.3315,1171.3338,0.182488,34.026,-1986.2724354611,-1999.4212590471,-2011.276159075,-1844.07952357
COC1C2CN3CC2C13,2.5872,78.6,-0.2221,0.0807,0.3028,1099.4643,0.173303,29.413,-1880.4461801561,-1893.6012788321,-1904.863182855,-1744.227781454
CC#CC#CCOC=N,4.1617,95.21,-0.2429,-0.0258,0.2171,2282.1249,0.121596,33.858,-1643.5025468101,-1651.2177699651,-1660.107689968,-1538.6395178201
NC(=O)C1(CO)CO1,2.6404,57.48,-0.2455,0.0081,0.2535,886.949,0.118488,29.34,-1426.736465359,-1435.068529861,-1443.366081368,-1326.237761464
OC1CC1N1N=NN=N1,4.43,64.73,-0.2733,-0.0552,0.2182,1052.1229,0.101339,26.442,-1304.179565096,-1312.131359144,-1319.835287137,-1207.0286217161
O=C1C2C=CC1C1CC21,2.8466,75.0,-0.2358,0.0001,0.2359,867.2172,0.13867,27.044,-1788.748917495,-1799.855199286,-1809.338115294,-1671.9180368571
CC(=N)OC1CN=CO1,2.5143,70.33,-0.2569,0.0167,0.2736,1286.4603,0.136202,30.334,-1656.0477067381,-1665.792293999,-1675.275210007,-1540.918002999
CC1(C)COC1(C)C#C,1.8597,84.18,-0.2477,0.0266,0.2743,1138.2179,0.178807,38.48,-2011.19772045,-2023.5288998091,-2035.383799837,-1870.099811764
CN=C1CCNC(=O)N1,2.2231,76.98,-0.2452,0.0022,0.2474,1241.5614,0.149995,31.788,-1744.558478697,-1755.160870761,-1765.236782774,-1622.103234892
CN1C2C1C1(O)CCC21,0.7901,79.25,-0.213,0.074,0.287,1093.9592,0.170256,33.159,-1878.135692018,-1890.7611730981,-1902.022449612,-1742.010792157
c1cnc(=O)nc(n1)N,5.5958,68.17,-0.246,-0.0996,0.1464,961.9785,0.090971,27.192,-1363.482303141,-1370.49848127,-1377.609413258,-1272.977935089
Cc1c[nH]nc1NC=O,3.2486,73.45,-0.2254,0.0057,0.231,1138.3967,0.126086,30.305,-1610.542009076,-1619.5266829381,-1628.416602941,-1501.356070585
CN=C1N=CON=C1N,1.0141,75.29,-0.2322,-0.0415,0.1908,1110.7635,0.112995,30.232,-1459.210683618,-1467.328767551,-1475.62506404,-1356.258419533
CNC(C#N)C(N)C#C,3.1069,79.14,-0.2539,0.0167,0.2706,1341.5874,0.146321,36.741,-1724.644480582,-1734.1857549271,-1744.26166694,-1603.633762495
OC1C2CCC1C2=O,2.7374,63.41,-0.2337,-0.0176,0.2162,799.5446,0.131977,26.573,-1585.065771185,-1595.0274765601,-1603.918024072,-1477.3130632501
CC1(CC1)C1CC(=O)N1,3.7517,79.61,-0.247,0.0326,0.2796,1281.5419,0.170553,34.079,-1936.3327592051,-1948.5340442011,-1959.795948224,-1801.2156387981
CCC12CCC1(CO)N2,1.0031,82.71,-0.215,0.0558,0.2708,1286.3221,0.193746,36.602,-2026.1349446861,-2039.5353993811,-2051.983295414,-1878.3063744661
Cc1c(oc(=O)o1)C=O,5.5821,65.56,-0.2632,-0.0764,0.1868,1152.2785,0.087717,27.714,-1426.9071478071,-1433.5210926671,-1440.6320246551,-1337.615127143
CCCOc1ccc[nH]1,1.3165,82.1,-0.1775,0.064,0.2415,1556.4202,0.171631,34.043,-1945.8219503031,-1957.831217545,-1969.093121568,-1811.410777521
OCC1OCCC11CC1,2.8035,77.91,-0.2446,0.0844,0.329,1212.419,0.183592,33.453,-1978.5540747611,-1991.771924337,-2003.626824365,-1836.92592097
CC(O)C1=COC(N)=N1,2.8354,71.11,-0.2128,0.0234,0.2362,1281.6558,0.136351,32.958,-1662.3045989771,-1671.8803863171,-1681.363302325,-1546.679163128
C1C2CCC3CC(C3)C12,0.1274,87.75,-0.2524,0.0816,0.334,1056.0608,0.210405,31.45,-2207.58921218,-2223.4626798441,-2236.503571882,-2051.374611684
CC1=CC2C(C1)NC2=O,3.933,78.82,-0.2269,0.0132,0.2401,1160.5318,0.148766,30.626,-1829.5093920991,-1840.49644718,-1850.572359193,-1707.0968189061
OC1CC2(CO2)C1=O,2.6887,59.08,-0.2503,-0.051,0.1993,896.4824,0.104982,27.267,-1390.173398456,-1397.796377788,-1405.50093329,-1296.663262294
C1CNC(=O)NCC=C1,3.2658,77.3,-0.2292,0.0049,0.2341,1169.6088,0.163035,31.596,-1835.931946714,-1847.6789151941,-1858.347823212,-1706.65505257
Cc1c(nc[nH]1)CO,3.8114,67.31,-0.2127,0.0278,0.2404,942.502,0.131989,28.633,-1564.6441182891,-1573.921838854,-1582.812386366,-1457.609908159
OCCC1OC1CC#C,1.4129,78.77,-0.2601,0.0507,0.3109,1836.5073,0.156121,36.011,-1821.6937675041,-1832.174422822,-1842.84333084,-1695.110141988
CN=C1OC(C)OC1=N,3.9949,75.74,-0.2622,-0.0347,0.2275,1222.1473,0.134914,31.787,-1656.127400381,-1665.587098556,-1675.070014564,-1541.113785807
CC(C)OC(=O)C(=O)N,1.9258,70.2,-0.2471,-0.0411,0.2059,1441.7609,0.145114,36.06,-1746.4692436021,-1756.058208631,-1766.134120644,-1625.623560382
N#CCC12CC1CO2,2.7071,64.69,-0.251,0.0266,0.2776,942.4884,0.118914,26.387,-1506.588868136,-1515.428587419,-1523.725511417,-1406.204998388
Cc1[nH]c(=O)n(n1)C,3.066,64.55,-0.2123,0.0221,0.2345,939.5422,0.119694,27.979,-1464.089566093,-1472.459281135,-1480.756832642,-1363.356801341
C1C(=O)CN1CC=O,1.5863,63.32,-0.2482,-0.0383,0.2099,1210.1744,0.116143,27.567,-1467.540865593,-1475.891755365,-1484.189306872,-1367.872356105
CC1C2OC2C=CC1O,2.6796,75.3,-0.2472,-0.012,0.2352,1010.3702,0.160483,31.64,-1858.7249561211,-1870.65452972,-1881.323437738,-1729.23910148
CC12CC(O)(C1)C1NC21,1.6346,78.05,-0.226,0.0783,0.3043,1027.9464,0.171822,32.664,-1895.2284096691,-1908.1224646011,-1919.384368624,-1758.713826719
CC1OC2CC12CO,1.4173,67.47,-0.235,0.0658,0.3008,947.366,0.152703,30.549,-1682.5091337591,-1693.375707112,-1703.452246634,-1562.575221116
CC(=NO)C1CC1C#N,4.4735,76.54,-0.2515,-0.0011,0.2504,1260.343,0.134066,33.677,-1665.3862956761,-1674.503373937,-1683.985662436,-1551.467684307
CCC(=O)CCCCO,1.0983,83.59,-0.2417,-0.0066,0.235,2490.8955,0.20234,39.881,-2128.4239317581,-2141.50623939,-2154.546503919,-1976.786381908
CC1C=CC(C)C1CO,1.3469,86.44,-0.2347,0.0291,0.2638,1249.0899,0.205838,37.339,-2169.9003941311,-2184.2352097271,-2197.276101765,-2015.2746464231
N=C1OC=C2CCCN12,3.9942,75.81,-0.1827,0.0322,0.2148,1058.5663,0.139174,28.263,-1711.365762633,-1721.895991162,-1731.37890717,-1594.912014904
Cc1ccc(n1C=O)N,1.6432,80.19,-0.1789,-0.0277,0.1512,1130.0923,0.136805,32.23,-1728.287797836,-1738.087605889,-1747.570521897,-1612.2839740601
C1OC1C1CCO1,1.5957,56.51,-0.2473,0.074,0.3213,691.9407,0.125476,23.154,-1406.4666696411,-1415.719917355,-1424.018096371,-1308.019292667
C1C(=O)N(C=N1)CC#N,2.7325,67.71,-0.269,-0.0348,0.2342,1158.6538,0.101939,27.59,-1485.441187327,-1492.960000165,-1500.663928158,-1389.769910169
C1OC2CC=CC3NC123,1.832,76.25,-0.236,-0.0004,0.2356,985.3988,0.150278,28.297,-1777.3414313841,-1788.9227374881,-1798.998021992,-1654.1858875351
NC1=COC(=N)C(F)=N1,4.221,68.12,-0.2052,-0.0632,0.142,1077.5474,0.089347,28.398,-1332.1771341491,-1339.0132171951,-1346.123521674,-1242.0888045641
CC1CC2C1COC2C,1.4654,84.44,-0.244,0.0757,0.3197,1197.4656,0.207259,34.282,-2167.834006994,-2182.8239419861,-2195.864834024,-2012.7439026261
CC(C#C)C(N)=O,3.0247,59.59,-0.244,0.0284,0.2724,783.103,0.111508,28.782,-1379.8201274651,-1387.2065359041,-1394.911718915,-1288.9944748051
C1CC(=O)C2=C1COC2,3.4421,76.25,-0.242,-0.0446,0.1975,1120.069,0.137477,28.214,-1760.3899032581,-1770.719328907,-1780.201617406,-1644.7268168691
Cc1conc1C(=N)N,0.7434,73.46,-0.2423,-0.0304,0.2119,1140.3583,0.125124,31.263,-1585.589113691,-1594.524841851,-1603.414761854,-1476.322854048
O=C1OCC2=CCNC12,4.8844,70.86,-0.223,-0.009,0.214,1029.5431,0.126888,27.068,-1641.83964796,-1651.6407110311,-1660.530631034,-1531.947761844
COC(=O)c1ccc[nH]1,3.3049,76.64,-0.2223,-0.0212,0.2012,1280.9115,0.125618,29.778,-1672.9571917611,-1681.985163744,-1690.875083747,-1564.17913412
CC12C3N1C1CC3(C)C21,1.8209,82.27,-0.2184,0.0828,0.3013,1016.5216,0.171195,31.372,-1933.24855247,-1946.196573176,-1957.458477199,-1797.043331457
c1c(n(nc1O)C=O)N,4.7744,69.27,-0.2269,-0.0327,0.1941,1149.5405,0.102085,29.539,-1424.336243434,-1431.816150714,-1439.519451198,-1327.669109493
CN1C2C3C1C2N3C,1.1796,72.45,-0.2098,0.0739,0.2837,915.2058,0.153284,28.073,-1632.146516437,-1643.6914270191,-1653.767966541,-1510.966998429
CC1=C(C)C(OC1)C#N,4.7845,79.56,-0.2511,0.0,0.2511,1209.3944,0.146381,33.203,-1818.5417897971,-1828.6735501111,-1838.749462124,-1697.271910493
CCC(NC)C(F)(F)F,2.8306,64.76,-0.2328,0.0701,0.3029,1287.6953,0.154488,36.085,-1718.0612836631,-1728.583354575,-1739.2522625931,-1590.561495007
CC1OC(=N)C1N1CC1,1.4937,76.6,-0.2364,0.0195,0.2558,1119.6924,0.159264,32.324,-1793.915826601,-1805.3534331441,-1816.022341162,-1665.154117346
OC1C2OC1C(=C2)C#N,4.9394,70.85,-0.2629,-0.0614,0.2015,1106.232,0.101093,27.784,-1473.1351083281,-1480.962028085,-1488.665328569,-1376.807456756
C1CNc2c1oc(n2)N,1.0176,72.85,-0.1725,0.034,0.2066,1122.2953,0.128218,28.305,-1590.698919478,-1600.351890425,-1609.241810428,-1480.373424643
Cc1cc(c[nH]1)C2CC2,1.7624,88.46,-0.1853,0.0458,0.2312,1466.8237,0.171916,33.501,-1997.0881805851,-2009.2530700591,-2020.514974082,-1863.145757026
c1cn(nn1)CC2CC2,4.488,77.44,-0.2542,0.0043,0.2585,1316.6528,0.149801,29.103,-1744.131772577,-1755.1847161031,-1765.260628116,-1622.103862401
C1OC1C1=CON=N1,2.7188,56.18,-0.2705,-0.0462,0.2243,896.8345,0.083745,22.513,-1204.6459700431,-1211.336471001,-1217.855034493,-1123.349041548
CCC1(O)C2CN2C1=N,1.8593,76.28,-0.2465,-0.0012,0.2453,1092.5277,0.158219,34.21,-1787.4292660681,-1798.6252816461,-1809.294189664,-1658.572802954
C1C2OC3C2N=COC13,1.175,66.04,-0.2421,0.0056,0.2478,823.248,0.128604,24.305,-1616.841571927,-1627.464044279,-1636.353964282,-1505.803854377
COCC12CCC1OC2,2.2317,79.13,-0.2396,0.0681,0.3077,1363.7613,0.181882,33.252,-1956.4161847501,-1969.3566753481,-1981.211575376,-1815.2975682671
CCC1OC1C(C)CO,0.8692,82.83,-0.2583,0.0747,0.333,1686.7109,0.203063,39.329,-2102.0767113751,-2115.586980145,-2128.627872183,-1949.049856599
CC12CCC1OC=NC2,2.2664,78.33,-0.2435,0.0314,0.2749,1022.0105,0.172709,31.333,-1931.1125118341,-1943.8898500921,-1955.151126606,-1795.1589219301
OCC1C2C(CO)CN12,3.3016,73.64,-0.231,0.0414,0.2724,1115.4154,0.172068,33.333,-1831.1026374501,-1843.4087164491,-1854.670620472,-1695.522415401
OC1C2CC(=O)C=CC12,4.5855,75.25,-0.2299,-0.0439,0.186,982.0634,0.136955,29.933,-1747.40548703,-1757.7085573011,-1767.1908458,-1631.3903680921
CC(C)C(C#N)C1CO1,3.8824,79.11,-0.2797,0.0305,0.3102,1292.2627,0.169199,35.614,-1924.217442942,-1935.783061321,-1947.044965344,-1790.1539101461
OCC12CC3COC1C23,1.8923,74.4,-0.2295,0.074,0.3035,1103.8253,0.160745,30.223,-1837.9462506041,-1850.0188962551,-1860.687804273,-1708.676259059
O=CC12CC3CC1C2O3,2.9833,72.53,-0.2424,-0.0185,0.2239,994.7441,0.137993,27.036,-1744.3758735781,-1755.2587621651,-1764.741678173,-1627.8317645531
CC#CC(=O)C1(CC1)O,3.2679,81.49,-0.2466,-0.0521,0.1945,1467.8017,0.132334,34.97,-1722.0101978001,-1730.816031597,-1740.2989476051,-1608.852754848
CCCC(=O)OCC#C,1.3708,79.84,-0.2693,0.0122,0.2815,1993.6425,0.155485,36.4,-1864.5607898211,-1874.770361251,-1885.439269269,-1738.983688741
CC(C#CC[NH3+])C([O-])=O,5.5612,77.85,-0.2542,0.0138,0.268,1667.3923,0.146154,35.799,-1751.0155463071,-1760.5041098961,-1770.580021909,-1631.358992642
CCC1=CC2C3CC2C13,0.2724,88.64,-0.2091,0.0144,0.2234,1230.9664,0.183998,31.264,-2060.433331608,-2074.2291169731,-2086.084017001,-1918.3947869311
O=C1C2NC2C11CC1,3.6722,66.64,-0.2354,-0.0177,0.2176,810.7841,0.119063,25.937,-1493.723051109,-1502.816284028,-1511.113835535,-1392.713554888
NC(=O)C1(O)CC2OC12,4.544,64.61,-0.2375,0.0181,0.2556,1012.0895,0.122781,32.015,-1562.6969578621,-1571.65276631,-1580.542686313,-1453.397440242
CC1CCCC2OC12C,1.6995,84.74,-0.2535,0.0823,0.3358,1170.9592,0.20658,35.55,-2174.7786490971,-2189.5771938441,-2202.618085882,-2019.5586503661
CN1C2C3C4C1C2N34,1.6878,65.93,-0.2212,0.068,0.2891,697.4452,0.13245,23.649,-1523.273077428,-1533.871704438,-1542.76225195,-1414.68766505
NC1=C(F)N=CC(=N)O1,4.2163,71.41,-0.2023,-0.0625,0.1397,1065.8567,0.088903,28.624,-1332.960265381,-1339.793210882,-1346.90414287,-1242.79412468
CC1=NC=NC(=N)N=C1,4.159,75.94,-0.2511,-0.0921,0.1591,1028.8868,0.113543,28.476,-1522.6505885,-1531.154590468,-1539.451514466,-1419.446693306
CCCN(C)C(=O)C#C,3.5223,85.2,-0.2413,-0.0229,0.2184,1560.8804,0.168191,37.637,-1923.557303474,-1934.5751064961,-1945.837010519,-1790.298237216
CC1CC23NC4C2NC134,1.5035,79.67,-0.2067,0.0607,0.2674,943.9086,0.160247,29.867,-1751.361303766,-1763.7376637731,-1774.405944282,-1621.2473126161
C1C23OC=NC12C1NC31,1.7563,66.82,-0.2032,0.004,0.2072,827.0945,0.11425,25.728,-1496.084367476,-1505.58861879,-1513.885542788,-1391.77103637
OC1CC2C1C21CCC1,1.6656,82.83,-0.2407,0.0779,0.3186,1278.9112,0.183019,32.947,-2008.6318361491,-2022.0548811681,-2033.909781196,-1866.736363524
OCC1(NC2CC12)C#N,4.3867,72.26,-0.2494,0.0121,0.2615,1076.6018,0.136628,31.23,-1659.4964962021,-1669.4506714691,-1678.933587477,-1543.6206842621
CCC1CCN=COC1,2.433,83.68,-0.2387,0.0214,0.2601,1400.9871,0.195537,34.378,-2059.0339865381,-2072.7789436741,-2085.226839707,-1911.1445479451
CCC(COC)C(N)=O,2.5348,80.01,-0.2413,0.0345,0.2757,1550.161,0.191525,39.673,-2018.3626182121,-2030.601553748,-2043.0494497811,-1872.8075130991
N=C1OCC1CCC#N,4.6139,74.16,-0.279,0.0081,0.2871,1511.5814,0.136581,30.86,-1699.7179405751,-1709.383461702,-1718.865750201,-1584.804727441
Cc1c(con1)N2CC2,3.6342,75.04,-0.2214,-0.0004,0.221,1152.4859,0.136182,29.921,-1666.651981329,-1676.67894764,-1686.161863648,-1550.917358914
CCCC1CCO1,1.5606,68.0,-0.2406,0.0889,0.3295,1060.587,0.171539,28.291,-1731.967510612,-1743.8456284731,-1754.515791509,-1608.153082313
CC(C=O)C1COC1=N,3.3705,73.36,-0.2495,-0.0245,0.225,1301.5699,0.146089,32.579,-1755.3811264201,-1765.607640593,-1775.683552606,-1634.0648114501
C1OC23COC2CCC13,2.2789,73.79,-0.2482,0.0617,0.3099,992.7279,0.161375,28.504,-1844.310446882,-1856.661706529,-1867.3306145471,-1714.834632385
O=C1C2OC1C=C2,2.2243,51.42,-0.2649,-0.0148,0.2501,533.0628,0.078861,19.475,-1163.5704859211,-1170.148662768,-1176.074857764,-1090.479492619
CCC(O)C1C(C)N1C,1.4261,86.14,-0.2153,0.0714,0.2867,1476.8031,0.21474,40.841,-2157.6928340451,-2171.944190944,-2185.578078987,-1997.582030168
Cn1cc(nn1)CC=O,4.1475,73.35,-0.2447,-0.0249,0.2198,1429.5681,0.12374,29.756,-1584.7965698241,-1593.5070222531,-1602.396942256,-1477.171246216
CC12OC1C1CCC21,1.7192,70.89,-0.2442,0.0777,0.3219,838.0898,0.153903,27.854,-1730.1339293141,-1741.747238377,-1751.823777899,-1609.305188837
CC1CN=COCCO1,1.4337,76.97,-0.2374,0.0209,0.2582,1203.5618,0.171847,32.736,-1869.9717999281,-1882.297959215,-1893.559863238,-1734.56665289
C#CC1OC2(CC2)C=C1,1.4994,81.96,-0.2215,0.0065,0.2281,1183.1948,0.13434,31.581,-1754.345109061,-1764.344464976,-1773.826753475,-1639.199090088
OCC1(CCC=C1)C=O,3.2525,77.44,-0.2408,-0.0393,0.2015,1157.5207,0.159169,32.648,-1873.7475215811,-1885.150615129,-1895.819523147,-1745.3685928161
OCC1CCCNC1=O,5.2935,75.77,-0.2448,0.0171,0.2619,1252.5017,0.17403,32.344,-1908.5667409731,-1921.0478949831,-1932.309799006,-1772.9532609471
N=C1OC2C(CC12)C#C,2.0365,76.88,-0.2611,0.0175,0.2786,1218.0297,0.124112,29.698,-1642.758948645,-1652.105067691,-1660.994987694,-1533.712317152
C1CC(=O)N(C1=O)C=O,4.3962,64.05,-0.2681,-0.0533,0.2147,1069.2001,0.100623,27.893,-1510.15060922,-1517.579688271,-1525.283616264,-1414.677624906
OCCC1=CNC(=N)O1,2.4104,73.44,-0.1913,0.0283,0.2197,1509.9463,0.135946,32.632,-1651.3420167471,-1660.7490041661,-1670.231292665,-1536.3572675871
C1C2OC3COCC12O3,0.8808,66.78,-0.2418,0.0824,0.3242,858.3032,0.137938,26.841,-1657.2249136221,-1668.2734645851,-1677.7563805931,-1539.962306792
COC1C2CC2C1C#N,4.136,76.13,-0.2628,0.0245,0.2873,1101.5059,0.147614,31.444,-1784.5954354241,-1795.2348505191,-1805.310762532,-1662.6842419221
CC1(CC=O)NC1C=O,3.1175,74.9,-0.2503,-0.0528,0.1976,1414.7611,0.144303,34.052,-1744.7919120451,-1754.679571358,-1764.755483371,-1624.003959653
Cc1cnoc1C#N,4.3533,64.01,-0.2795,-0.0684,0.2111,872.2148,0.084283,24.24,-1295.5230784411,-1301.832053927,-1308.350617419,-1214.71937202
CC1C(O)C2(CN12)C#C,2.1874,80.29,-0.2318,0.0216,0.2534,1159.9564,0.145483,34.511,-1749.717857695,-1759.990807534,-1770.066719547,-1627.8223519181
O=CC1NC1C1CO1,4.6625,62.69,-0.2434,-0.0234,0.2201,965.8992,0.118028,26.83,-1443.040404197,-1451.642925078,-1459.939849076,-1342.849179712
c1c(nno1)C2CCC2,3.846,74.03,-0.2633,-0.0358,0.2275,1290.1588,0.136956,28.113,-1669.6037836651,-1679.9526620931,-1689.435578101,-1554.1935834031
CCC1C2CCCC1O2,1.7574,83.58,-0.2338,0.0778,0.3116,1187.972,0.208314,33.467,-2163.0235230001,-2178.1226445581,-2191.163536596,-2007.8530974801
Cc1cc(oc1)C(C)C,0.5998,86.86,-0.2071,0.0291,0.2362,1458.4322,0.181636,35.773,-2069.141274001,-2081.7090242531,-2093.563924281,-1928.3665324501
OC12CC1OC21COC1,1.9976,67.6,-0.2352,0.054,0.2892,1021.6454,0.134576,30.262,-1635.6379765131,-1645.79922975,-1655.282145758,-1519.600267251
OC1C2CC1(O)CCO2,1.3349,70.04,-0.2363,0.0603,0.2965,1007.95,0.16012,32.267,-1799.2427505021,-1811.1309085071,-1821.7998165251,-1669.4155309651
C#CCn1c(=O)[nH]nn1,0.2781,65.1,-0.2565,-0.0294,0.2272,1115.3849,0.089116,28.16,-1314.728618895,-1321.302403179,-1328.413335167,-1225.433460686
C#CC1CC2(CC2)C=C1,0.8705,89.13,-0.228,0.0175,0.2455,1318.6647,0.159046,32.865,-1942.164200342,-1953.810767382,-1964.4796754,-1813.933363701
OC12C3CN3C3C1NC23,1.4989,70.53,-0.2282,0.0702,0.2984,877.7067,0.138614,27.088,-1623.658202194,-1634.8328824661,-1644.315798474,-1506.085605918
c1c(n2c(n1)CC2)C=O,5.5187,77.11,-0.2383,-0.0486,0.1897,1140.1542,0.114539,26.46,-1574.5462103091,-1583.2798805711,-1591.576804569,-1471.78470896
CCC1(CC2CN12)C=O,2.7803,78.69,-0.2429,-0.0245,0.2184,1141.0478,0.1696,33.672,-1903.7117038401,-1915.8439628461,-1927.105866869,-1768.7345179401
O=C1OCC2COC1C2,5.1363,67.22,-0.2469,0.0049,0.2519,933.8427,0.138941,27.049,-1710.8844632301,-1721.610474567,-1731.093390575,-1594.3296865521
CCc1cnc(cn1)C,0.0867,86.9,-0.2385,-0.0432,0.1953,1392.1403,0.160085,32.147,-1908.107404385,-1919.4151165651,-1930.084024583,-1780.209147514
OC12CC1COCCC2,2.4072,78.22,-0.2412,0.0768,0.318,1121.3927,0.184094,33.24,-1979.5467939991,-1993.087183201,-2004.942083229,-1836.8267745481
CC(C)CCO,1.3839,60.25,-0.2613,0.0807,0.342,850.8528,0.164714,28.734,-1591.264932596,-1602.145938656,-1612.223733196,-1476.106363443
Cc1ccn2c1CCC2,2.0095,87.3,-0.1875,0.055,0.2425,1164.6599,0.173884,31.143,-2013.8997742041,-2026.5591407701,-2037.821044793,-1878.5944010971
OCC1C2CC1(CO)C2,1.1974,79.34,-0.2584,0.0656,0.324,1351.1953,0.182438,34.813,-1944.8857068751,-1957.738973722,-1969.59387375,-1803.585112782
N=C1OC2CC(C2)C=C1,4.1796,80.43,-0.2386,-0.0379,0.2007,1007.4343,0.150648,28.658,-1798.918955858,-1810.485201746,-1820.561113759,-1675.853773305
C1CC12C(=O)CN2,2.4703,59.03,-0.233,-0.0234,0.2096,671.9779,0.113429,23.835,-1360.484692648,-1368.907745955,-1376.612301457,-1268.240242139
CN1CC1C#CCC#N,3.9253,83.28,-0.2363,0.0071,0.2434,1703.7913,0.134628,33.13,-1707.930150858,-1717.0666818981,-1726.549597906,-1594.606418021
OC1COCCC2OC12,3.2999,70.37,-0.2525,0.0713,0.3238,1018.8235,0.160791,30.867,-1792.7154018841,-1804.725296635,-1815.394204653,-1663.042549561
CCC(C)CCC1CO1,1.7065,90.28,-0.2617,0.0843,0.346,2115.2788,0.227022,39.703,-2282.437230682,-2297.7246049401,-2311.951488988,-2116.5671492031
C1COC(=N1)C#CC#N,5.4995,83.47,-0.2686,-0.0852,0.1834,1651.942,0.090316,27.13,-1435.9288447,-1442.5089040741,-1449.619836062,-1347.3151612651
CC12C3C1N1CC2(C)C31,1.8993,81.28,-0.2094,0.0763,0.2858,952.6359,0.171283,31.282,-1924.944725873,-1937.914081885,-1949.175985908,-1788.6962067391
CN=C1CNC(C)CO1,2.9604,83.4,-0.2285,0.0261,0.2546,1416.8893,0.183313,34.635,-1943.379685275,-1956.143218335,-1967.997490854,-1801.759061592
CC12C3OC1C(O)C23,0.9207,63.75,-0.226,0.0708,0.2968,798.4995,0.130032,27.285,-1539.0737540481,-1548.894269898,-1557.7848174101,-1431.428977661
CC1N2C3CC1(C)C23C,1.7416,85.83,-0.2251,0.0822,0.3073,1097.2192,0.193346,35.488,-2074.761244605,-2088.601583109,-2101.049479142,-1926.106872541
CC12CN1C(=O)C21CN1,5.3039,73.36,-0.2378,-0.0179,0.2199,1018.6128,0.13531,30.952,-1658.516954653,-1668.4849351181,-1677.967851126,-1542.464185175
OC1C2C3OCOC2C13,1.7404,66.86,-0.2468,0.0705,0.3173,995.601,0.138065,27.594,-1647.1766120051,-1658.055735538,-1667.538024037,-1530.1192006181
O=CC1CC(N1)C#N,4.1785,63.0,-0.2617,-0.0492,0.2125,1041.6401,0.107399,26.116,-1410.0842590261,-1417.8503104101,-1425.554865912,-1316.4297957941
C#CC1CC2OCC12,1.6549,69.71,-0.2437,0.0412,0.2849,870.3742,0.130399,27.087,-1591.5993948931,-1601.3728475681,-1610.262767571,-1484.6373482981
CC12OC3C1COC23,1.4223,63.54,-0.2326,0.0778,0.3104,746.1008,0.130805,25.457,-1547.4999449,-1557.705123767,-1566.595671279,-1439.453562753
N=C1CC2C3CC2C3O1,3.173,77.24,-0.2483,0.0255,0.2738,1024.1866,0.15086,27.287,-1785.67098585,-1797.502040536,-1807.57732504,-1662.442023448
OCC1C2NC2C2CN12,3.3895,73.75,-0.2308,0.0657,0.2965,1064.1658,0.161611,30.48,-1775.8642751981,-1787.957001137,-1798.625909155,-1646.141849664
COCCNC(=N)C=O,4.5383,77.56,-0.235,-0.0647,0.1703,1880.8205,0.157468,35.267,-1762.3722041891,-1772.7913636251,-1783.459644134,-1635.324222013
CCNC(=O)C(O)CO,3.4428,72.75,-0.2509,0.0224,0.2732,1442.0338,0.169802,37.014,-1845.763130217,-1857.031936839,-1868.293213353,-1712.024647083
CC(O)CN=COC=O,5.0129,73.18,-0.2531,-0.0223,0.2308,1877.619,0.144213,35.296,-1709.473195489,-1719.015097343,-1729.091009356,-1588.8665931981
OCC12CC(C1)CCO2,2.4126,77.54,-0.2459,0.0753,0.3211,1112.3012,0.184727,32.293,-1979.1822112701,-1992.8380621281,-2004.692962156,-1836.5123925391
O=C1CC2CCC(O2)O1,4.0903,66.39,-0.2641,0.0087,0.2727,952.0655,0.138953,27.06,-1722.6810049211,-1733.4590995051,-1742.9420155131,-1606.200901814
c1(c(nc(=O)[nH]n1)F)N,5.3897,61.39,-0.2327,-0.0754,0.1573,1042.1986,0.078609,27.208,-1234.258747262,-1240.382607593,-1246.900543576,-1150.366441543
COC=Nc1cnc[nH]1,3.3784,81.75,-0.1989,-0.0158,0.1831,1614.5217,0.125147,29.854,-1596.795169413,-1605.602885737,-1614.49280574,-1488.4770758691
O=CCC(CC#C)C=O,3.1681,75.69,-0.2505,-0.0401,0.2103,1521.6119,0.131323,34.502,-1724.6237727851,-1733.364345646,-1742.847261654,-1611.7229810141
CN1CC2(CO2)CC1=O,3.7628,73.56,-0.2422,0.0299,0.2721,1193.569,0.147611,31.231,-1766.4359524731,-1777.114273126,-1787.18955763,-1644.297600713
c1c(c(c(cn1)F)O)O,3.0217,63.72,-0.2345,-0.0137,0.2208,1026.2428,0.089604,27.997,-1402.5861539851,-1409.571584173,-1416.682516161,-1312.4965693821
OC1CC=CCC=CC1,1.2962,84.9,-0.2282,0.0017,0.23,1232.0501,0.184118,34.005,-2037.7790016901,-2051.0847025261,-2062.938975045,-1895.6915113111
c1c(c(n[nH]1)C#N)C#N,7.6039,69.84,-0.2922,-0.0603,0.2319,1064.849,0.06883,25.066,-1295.43585469,-1300.818626892,-1306.74356687,-1218.720369404
CC(=O)C1OC2CC2O1,2.1118,67.56,-0.2293,-0.0248,0.2045,1058.3271,0.134034,30.595,-1676.8295498001,-1686.6965013161,-1696.1794173241,-1561.642115233
CC(=O)CC(=O)CO,2.2408,62.92,-0.2505,-0.042,0.2085,1121.2392,0.126439,31.753,-1552.3712972671,-1560.6964591701,-1569.587006682,-1447.262912258
CC1CN=C(C)OC1=O,2.1018,73.51,-0.2673,-0.0188,0.2485,1119.6018,0.147211,32.213,-1790.5392006721,-1801.0267585891,-1811.102670602,-1668.431596853
OC1C2OCC3NC3C12,4.208,70.7,-0.2171,0.0588,0.2759,932.1497,0.150312,28.898,-1718.0211230871,-1729.645727312,-1739.721011816,-1594.34349175
CC1OC(C2CO2)C1=O,2.0287,68.95,-0.2542,-0.0328,0.2214,1085.6765,0.133907,30.921,-1669.2887741471,-1679.052814187,-1688.535102686,-1553.9469723661
O=CC(=O)C12CN1CC2,2.1688,71.61,-0.2475,-0.0993,0.1482,1105.986,0.123111,29.579,-1603.1907411411,-1612.288994132,-1621.178286626,-1494.466021765
c1nc2c(o1)n[nH]n2,1.0849,52.81,-0.2655,-0.0463,0.2193,660.826,0.064901,18.611,-1059.102787601,-1064.918541013,-1070.251112495,-989.389047737
CC1=CN=CN=CC1=N,1.0451,85.19,-0.2379,-0.0795,0.1584,1068.2085,0.125663,29.241,-1635.957378594,-1645.2589445011,-1654.148864504,-1526.458940621
CC12OC(=N)NC1C2O,3.576,69.63,-0.2295,0.0513,0.2808,1028.7849,0.135835,32.021,-1636.329491431,-1646.237231032,-1655.72014704,-1519.956064854
O=CC1C2OCC12C#C,2.959,75.05,-0.2394,-0.0361,0.2034,1162.5361,0.110181,30.328,-1563.027655105,-1571.206607411,-1579.503531409,-1461.032969754
CC1CC(=NO)C(C)O1,1.061,78.35,-0.2422,0.0024,0.2446,1240.6828,0.169338,35.389,-1860.2987486931,-1872.100310456,-1883.362214479,-1725.5487210511
Cc1c(c(c[nH]1)O)NC,2.4065,79.79,-0.1817,0.0527,0.2344,1215.2984,0.158847,36.17,-1827.97764263,-1838.572504586,-1849.241412604,-1700.2983864
CCC1(C)C2CC=CC12,0.1781,90.35,-0.2198,0.0223,0.2422,1190.0398,0.206238,35.707,-2219.8752108911,-2234.6279474811,-2247.668839519,-2065.166004486
CC1OC1(CC#C)C#N,4.2528,75.69,-0.277,0.0016,0.2786,1240.8408,0.120814,33.833,-1648.860846161,-1657.113844529,-1666.003764532,-1541.1984995221
O=C(CC#N)CC1CO1,6.6802,70.42,-0.2709,-0.0401,0.2307,1434.4626,0.122192,31.342,-1626.8503404771,-1635.3694026611,-1644.259322664,-1519.321653255
CC(N)C1(OC1C)C#N,3.8219,76.46,-0.254,0.0059,0.2599,1198.7253,0.157119,36.65,-1809.060128807,-1819.545804197,-1830.214084706,-1681.250978214
CC#CCc1conn1,4.1891,74.39,-0.2599,-0.0379,0.222,1577.2139,0.111022,29.915,-1536.5687381201,-1544.3718125351,-1552.668736533,-1435.9602201501
Cc1cn(nn1)C,4.2223,60.23,-0.2439,0.006,0.2499,754.2101,0.114118,23.909,-1334.148139918,-1342.173980028,-1349.879163039,-1242.502960504
CN1CC2(C)OC3C1C23,2.1693,78.37,-0.1962,0.0835,0.2797,1048.6535,0.170917,31.918,-1894.642943772,-1907.425929611,-1918.687833634,-1758.461568101
C1CC=CC(=CC1)C=O,3.937,88.08,-0.2296,-0.0564,0.1732,1305.8333,0.160772,31.132,-1935.6701097011,-1947.4101755821,-1958.0790836,-1807.322556386
C#CC12CC1OC1CC21,0.793,78.2,-0.2334,0.0446,0.2781,1039.4321,0.13565,30.362,-1742.856674289,-1753.2940314861,-1762.776319985,-1626.768764307
CCCC(C)(O)CCO,0.2437,85.82,-0.2571,0.0633,0.3204,1877.7624,0.225625,43.24,-2240.2956087691,-2255.0245000171,-2269.2513840651,-2074.145658276
CN1CC2C1C(O)C2=O,2.1315,73.68,-0.2229,-0.0325,0.1904,1163.2909,0.146408,32.042,-1725.413806616,-1735.9678804871,-1746.0437925,-1603.3225180311
c1(c(noc(=O)n1)F)N,6.6606,57.53,-0.2787,-0.0871,0.1916,1018.263,0.064829,26.857,-1150.934337188,-1156.121326582,-1162.04626656,-1073.925805199
CCn1c(ccc1N)N,0.4213,83.11,-0.1688,0.06,0.2287,1196.7621,0.171984,36.311,-1896.634657338,-1908.1940006271,-1919.45590465,-1762.030211784
OCC1(O)CCC11CO1,3.8652,71.6,-0.2532,0.0531,0.3063,1139.0982,0.157172,34.548,-1782.2178038231,-1793.364873699,-1804.033781717,-1653.679487772
ON=C1C2CC2NC1=O,3.6443,71.5,-0.2388,-0.0432,0.1956,1058.5405,0.113673,28.983,-1498.9878516191,-1507.621120441,-1515.918044439,-1395.675397368
Cn1ccn(c1=O)C=O,4.4486,70.68,-0.2184,-0.0307,0.1877,1152.9002,0.113244,29.175,-1564.710006734,-1572.908411819,-1581.205335817,-1462.080909784
OCCC1(O)CC1CO,1.6481,75.73,-0.2371,0.0692,0.3063,1658.7867,0.179292,39.165,-1913.2423105321,-1924.984886449,-1936.839786477,-1773.1572013721
CC1=CC2CC2(CO)C1,1.3181,84.46,-0.2193,0.0245,0.2438,1262.1609,0.182622,34.678,-2040.8362255381,-2053.9022179361,-2065.757117964,-1899.1271230861
CC1N=CN(C=O)C1=N,1.0936,73.91,-0.2627,-0.0455,0.2172,1164.4389,0.124921,29.831,-1607.961692068,-1617.019156974,-1625.909076977,-1498.664684484
CCc1c(cc([nH]1)C)C,1.6847,92.59,-0.1816,0.0504,0.232,1430.7238,0.193518,37.666,-2140.9634441051,-2153.9729606931,-2166.420856726,-1994.1476734111
CC1=C(N)C=NC(=N)O1,5.4643,79.24,-0.2033,-0.0584,0.1449,1144.3886,0.124668,31.378,-1595.093992514,-1603.924926671,-1612.814846674,-1486.10446434
CC1CC1(CO)CC#C,0.9405,84.53,-0.2575,0.0478,0.3052,1365.1658,0.179971,38.45,-2007.285201835,-2019.4852318131,-2031.340131841,-1866.6962029481
OC(C#N)C1C2COC12,4.5823,68.94,-0.258,0.009,0.267,1171.1887,0.123959,30.132,-1593.5823233331,-1602.6466908381,-1611.536610841,-1484.846936304
CN1CC(=O)OC2CC12,4.4386,73.01,-0.225,0.013,0.238,1105.7202,0.147961,30.569,-1753.091973588,-1764.068361016,-1774.144273029,-1630.395766327
CCC1C2NC1C2=O,2.0104,69.7,-0.2478,0.0022,0.25,1027.8364,0.142567,27.934,-1616.945738421,-1627.378703055,-1636.862246572,-1503.2203998241
CC(CC=O)C#CC#C,1.8598,92.99,-0.2458,-0.0344,0.2114,1962.868,0.131715,35.661,-1762.1205730801,-1770.8052976401,-1780.288213648,-1649.0547464421
N=C1ON=CC(=O)O1,2.4557,52.98,-0.2958,-0.1052,0.1906,777.1718,0.059858,22.105,-1055.3195358401,-1060.273091886,-1065.605035859,-987.193393746
O=CCC1NC1C#N,4.3502,63.81,-0.2586,-0.0372,0.2215,1151.6788,0.106256,27.196,-1406.979344494,-1414.4341514141,-1422.138706916,-1314.070989463
Cc1c2ccoc2on1,3.5529,68.73,-0.2307,-0.0071,0.2236,1015.8099,0.102336,26.155,-1499.029894722,-1507.193159303,-1514.897087296,-1402.237258981
CC1(O)C2OCC12C#C,1.0418,76.45,-0.2281,0.0314,0.2595,1074.0788,0.132798,34.079,-1682.769549994,-1692.302666722,-1701.78558273,-1567.289068724
OCC1CC=C2COC12,1.1645,76.9,-0.2353,0.006,0.2413,1141.9368,0.160049,31.243,-1833.9860413051,-1845.739284875,-1856.408192893,-1705.064317255
CC1CCC1C(N)=O,3.4196,71.43,-0.2411,0.0289,0.2701,983.3138,0.165339,32.272,-1796.1968218161,-1807.4580983301,-1818.127633857,-1670.5155542421
CN=C1NC=NC(C)=C1,2.2774,87.36,-0.2056,-0.0285,0.1772,1316.1985,0.148757,31.987,-1784.165591759,-1794.742883463,-1804.818795476,-1661.787531561
CC1(C)C2C3C4C1C2N34,2.0143,79.72,-0.2266,0.0694,0.2959,961.5516,0.17183,30.583,-1927.7208256891,-1940.8972596711,-1952.159163694,-1791.2395007161
CC1(C)CC2CC1CO2,1.5731,83.65,-0.235,0.0787,0.3137,1060.5944,0.208067,33.794,-2175.942678292,-2191.3072361571,-2204.348128195,-2019.9420583651
c1c(c(=O)[nH]c(=O)[nH]1)F,3.7995,59.94,-0.2473,-0.0484,0.199,1059.695,0.079008,26.3,-1313.137256071,-1319.392265783,-1325.910201766,-1229.540507091
C#CC1=NCCCO1,2.108,71.17,-0.2476,-0.0205,0.2271,962.7348,0.119607,26.922,-1512.57906905,-1521.396198009,-1529.693749516,-1411.920977869
CC1OCCC1C1CC1,1.5901,85.28,-0.2377,0.0835,0.3211,1341.5941,0.206667,34.908,-2162.19521112,-2176.883941792,-2189.92483383,-2007.824859575
C1COC(=O)NC=C1,4.0952,64.44,-0.2244,0.0055,0.23,864.3194,0.121641,25.586,-1504.654257889,-1513.725527993,-1522.0230795,-1403.570715606
OC12CC3C1CC23C=O,1.4939,74.31,-0.2424,-0.0323,0.21,975.6485,0.134881,30.095,-1694.994052823,-1705.194211618,-1714.677127626,-1579.2086021791
Cc1cc(c([nH]1)OC)O,2.8579,77.18,-0.1746,0.0488,0.2234,1298.0775,0.146107,35.065,-1762.785105111,-1772.6100135241,-1782.6859255371,-1641.621274828
C#CC1C2OC1C=C2,1.8236,68.08,-0.2435,-0.0151,0.2284,825.9121,0.106895,25.347,-1454.5319765141,-1462.9933078701,-1470.697863372,-1360.118227392
CC1(NC1C(N)=O)C=O,3.3125,71.64,-0.2522,-0.0478,0.2043,1242.9687,0.134197,34.185,-1652.020353976,-1661.126764584,-1670.609680592,-1537.0048568751
OCC#CC1(CN1)C#C,0.9205,82.5,-0.2426,0.0052,0.2478,1633.7703,0.121735,34.384,-1607.8782333711,-1616.003847412,-1624.893767415,-1501.027883378
N#CC1CC2CC2C=C1,4.4092,81.51,-0.2529,-0.0034,0.2496,1209.8368,0.15013,29.849,-1862.186923274,-1873.3910964691,-1883.467008482,-1739.820158238
CC1(O)C2CCC1CC2,1.3051,83.19,-0.2547,0.0654,0.3201,1025.8645,0.208546,34.368,-2181.412046736,-2196.710716156,-2209.751608194,-2025.358716053
CCN1C2COC2C1=N,4.463,78.1,-0.2225,0.0229,0.2455,1132.0628,0.159608,31.641,-1789.773012183,-1801.2827822611,-1811.951690279,-1661.241598731
CC1CC(O)(C1)C(N)=O,2.9236,75.66,-0.24,0.0367,0.2767,1268.2556,0.169272,37.033,-1896.2939199511,-1907.8256528441,-1919.0875568671,-1762.570497033
Cc1c(ncc(n1)O)N,2.3481,77.76,-0.2023,-0.0328,0.1695,1148.7228,0.125717,31.207,-1623.242791236,-1632.401285091,-1641.290577585,-1513.357807719
OC1C2NC2C1NC=O,5.0143,70.08,-0.2378,0.0308,0.2686,1184.2193,0.136973,30.625,-1621.84721122,-1631.7794236721,-1641.261712171,-1506.3529247521
COCC(=N)OCC#N,3.4552,70.63,-0.2688,-0.0079,0.2609,1484.4979,0.133987,33.308,-1631.0672009571,-1639.9916339551,-1649.4745499631,-1517.2571486451
CN=c1nc([nH]nn1)O,3.3287,72.53,-0.2359,-0.0682,0.1677,1171.5714,0.101194,28.901,-1341.402143958,-1348.859460914,-1356.562761398,-1244.668494063
CC1(C#N)C2CC1C2O,4.7104,76.8,-0.2708,0.0338,0.3046,1034.4484,0.147276,32.465,-1773.318471185,-1784.026284761,-1794.102196774,-1650.891465285
O=CC1CCOC=NC1,2.5943,75.01,-0.2432,-0.0301,0.2131,1277.5075,0.148087,30.649,-1756.1899855211,-1766.8099478371,-1776.885232341,-1634.724950918
COC(C)C1(C)NC1C,1.3114,86.32,-0.2382,0.0751,0.3133,1324.3999,0.214615,40.712,-2158.7589718361,-2173.088139851,-2186.722027894,-1998.4009294131
CC(O)C1=CCOC1,2.2786,70.08,-0.2306,0.0102,0.2407,1074.185,0.153159,30.41,-1711.493774469,-1722.220413315,-1732.296952837,-1592.004765707
CC1(C)C(OC1=N)C#C,2.3683,79.88,-0.2658,0.0094,0.2752,1149.8701,0.145008,35.03,-1783.6202864381,-1793.704983577,-1803.7802680811,-1662.0429277241
CC(=O)NC1CC=CC1,3.4136,82.08,-0.2396,0.0182,0.2578,1431.4122,0.171102,33.66,-1958.774363572,-1970.675699266,-1981.937603289,-1825.402973203
CC12CN1C1C(C#N)C21,3.7696,77.02,-0.242,0.0136,0.2556,1082.9207,0.135797,30.469,-1693.287228343,-1703.479229521,-1712.962145529,-1577.229438793
O=C1OC2C3CC1NC23,3.8152,66.96,-0.2282,0.0109,0.239,861.0594,0.128609,25.261,-1641.3715262461,-1651.771860412,-1660.661780415,-1530.648190705
N#CC1C2CC=CCN12,3.1262,76.99,-0.2463,0.01,0.2563,960.741,0.137942,28.957,-1736.368858738,-1746.7014219321,-1756.18433794,-1620.432805934
CC(CO)C(O)C1CO1,1.4493,74.68,-0.2615,0.0759,0.3374,1473.0036,0.180528,37.236,-1916.3748354601,-1928.6325962661,-1940.487496294,-1775.383603304
CC1C2CC2(O)C1(C)C,1.4514,84.85,-0.2293,0.069,0.2983,1147.1094,0.203798,38.863,-2150.805295261,-2165.0892826281,-2178.130174666,-1995.7572339961
Cc1c(cnnc1O)F,2.4119,67.3,-0.244,-0.0451,0.1989,1048.5488,0.100649,28.298,-1455.26239699,-1462.9079666461,-1470.6118946391,-1358.9717684491
CC1CCC(C)C11CO1,1.7121,84.19,-0.2503,0.0706,0.3209,1178.2298,0.20592,35.853,-2166.0318011461,-2180.6904113861,-2193.731303424,-2011.6307016601
c1c2c(c[nH]1)N=COC2,3.3181,74.52,-0.1971,0.0098,0.2069,994.9714,0.116666,26.165,-1592.0813218051,-1601.185222377,-1609.481518866,-1488.6766237311
CCC1C2C(C)C1C2=O,3.3016,83.93,-0.2339,0.0155,0.2495,1310.1305,0.181696,34.712,-2014.0033131891,-2026.8057518071,-2038.660651835,-1873.2323366921
C1CC23C4C5C(C2N45)N13,1.5383,73.51,-0.2167,0.0645,0.2811,835.905,0.138679,25.035,-1649.7525364501,-1661.2761117261,-1670.759027734,-1532.121581837
CN=C1C=CC=CCO1,2.5952,88.76,-0.2239,-0.0555,0.1684,1218.4641,0.148645,30.955,-1808.950942241,-1819.761039784,-1829.836951797,-1686.840828386
O=CC(=O)C1CC1C#N,4.0931,68.52,-0.267,-0.1105,0.1565,1183.0913,0.099215,29.581,-1510.1857497241,-1517.278483951,-1524.982411944,-1415.273758456
N=C1OC2CC12NC=O,0.9932,68.04,-0.2496,0.0,0.2496,1095.1043,0.112429,29.156,-1505.281766889,-1513.650854422,-1521.94777842,-1402.68969297
CC12CC3C4CN4C1C23,1.538,81.36,-0.2134,0.0823,0.2957,980.714,0.173418,29.659,-1939.3322522251,-1952.7126266321,-1963.974530655,-1802.7254254521
CC1=C(NC=C1)C1CO1,1.0396,80.86,-0.1965,0.0329,0.2293,1210.077,0.148322,31.401,-1813.150232469,-1823.824160559,-1833.900072572,-1691.41913405
OCC1C(O)C1N1CC1,3.2976,75.91,-0.2328,0.0633,0.2961,1237.5903,0.169987,34.917,-1832.8282872,-1844.648674233,-1855.910578256,-1698.34055832
O=C1NC=CC11CO1,3.9663,60.34,-0.226,-0.032,0.194,770.2675,0.096059,24.764,-1358.548827383,-1365.991084123,-1373.10264362,-1270.501157066
CC1C2C3NC3CC12O,0.785,78.04,-0.228,0.072,0.2999,1042.219,0.171877,33.022,-1901.4947145431,-1914.1026253711,-1925.364529394,-1765.460803487
CC1(CO)OCC1C#C,1.9432,77.36,-0.2534,0.0343,0.2877,1238.9711,0.156684,35.694,-1828.9973447551,-1839.828777604,-1850.497685622,-1701.289223111
C1OC2CC=CC3OC123,1.6791,72.34,-0.2483,-0.0079,0.2404,968.7933,0.137364,27.709,-1715.0021772881,-1725.7394837871,-1735.222399795,-1598.571647392
CN1CC2NC2(C1)C=O,2.0641,76.38,-0.2204,-0.0384,0.182,1142.31,0.160169,31.428,-1798.538685404,-1810.221647966,-1820.889928475,-1669.366585263
N=COCC1CC(=O)N1,2.3194,72.16,-0.2595,0.0129,0.2724,1477.9593,0.135614,31.422,-1647.5556274411,-1657.072428935,-1666.555344943,-1532.9549137891
Cc1[nH]cc(n1)CC=O,5.138,77.09,-0.2161,-0.0109,0.2052,1455.9574,0.135542,31.497,-1727.441288195,-1736.887181172,-1746.37009718,-1613.23151265
c1ccnc(c1)CO,0.774,69.81,-0.2472,-0.0184,0.2287,958.73,0.121024,25.826,-1559.802258845,-1568.717906717,-1577.014830715,-1459.3644233231
N=C1OC2C3CN3C12,2.5513,61.7,-0.2504,0.0014,0.2518,723.0468,0.108752,23.267,-1368.075041512,-1376.848244841,-1384.552800343,-1272.790937407
COC1C2C1C(O)C2C,1.6588,78.98,-0.2361,0.0693,0.3054,1285.3908,0.181143,35.521,-1957.6034317781,-1970.326804262,-1982.18170429,-1816.1679232501
c1c(coc1N=CN)N,2.4593,85.64,-0.1695,-0.0031,0.1664,1502.9024,0.125251,32.478,-1597.188617556,-1605.954918286,-1614.844838289,-1487.979461232
COC(CC#C)C1CO1,2.1706,77.65,-0.2553,0.0547,0.3099,1416.8112,0.155504,35.712,-1815.515941399,-1826.029227185,-1836.698135203,-1688.6323665811
OC(C#C)C#CC1CC1,2.0683,86.07,-0.2429,0.0116,0.2546,1813.6068,0.133448,34.845,-1731.0664076881,-1740.0862220541,-1749.568510553,-1617.595837745
CC(O)C1OCC1=O,1.5308,61.01,-0.2577,-0.0391,0.2186,937.6239,0.128295,29.599,-1530.1279857441,-1539.1892157041,-1548.079763216,-1423.581977616
CCC12OC1C1(O)CC21,0.7708,74.87,-0.2267,0.0655,0.2921,1170.7535,0.156926,33.837,-1812.4687576951,-1823.895696585,-1834.564604603,-1683.787369592
Cc1c(cccc1O)N,2.6738,83.7,-0.1956,0.0153,0.2108,1146.7584,0.148939,33.519,-1847.8552452231,-1858.495287827,-1868.57119984,-1725.427611814
CCC1CC(N)=CC1=O,5.8148,85.16,-0.2134,-0.0092,0.2042,1360.638,0.171442,35.056,-1962.8952151751,-1974.8134936121,-1986.075397635,-1828.2531190811
O=C1OCC2C3CC1N23,4.6196,67.16,-0.2549,-0.0022,0.2527,916.3353,0.127128,26.07,-1617.1659940801,-1627.216178224,-1636.106098227,-1506.951568338
N#CC1CC2COC1O2,4.1688,67.04,-0.2745,0.0297,0.3043,962.2496,0.127352,26.522,-1637.5926670481,-1647.5179769011,-1656.407896904,-1527.6047720551
CCOc1cc[nH]c1O,0.9401,75.39,-0.1747,0.0596,0.2343,1379.0248,0.146951,34.045,-1762.8578961551,-1772.9996966131,-1783.075608626,-1641.6294324451
OC1CC1(O)CC#N,1.4792,61.41,-0.2549,0.0206,0.2755,1032.0193,0.117062,30.265,-1468.488404183,-1476.62907844,-1484.926629947,-1368.416406408
Cc1cc(no1)C(=O)N,1.8545,69.76,-0.259,-0.0386,0.2204,1295.5932,0.1124,30.583,-1540.959418593,-1548.882974736,-1557.1792712251,-1438.8386039331
COC12CC3C(C1)N3C2,1.3754,76.59,-0.2252,0.0812,0.3064,1028.0116,0.173397,30.064,-1915.267282075,-1928.3671599591,-1939.629063982,-1779.0576684991
CCC#CC1CC1CO,1.3284,90.48,-0.2284,0.0514,0.2799,1981.0535,0.180724,37.527,-2013.1812763991,-2025.1378328851,-2036.992732913,-1874.3555778021
CC(=O)C1=CCC(O)C1,3.4126,79.59,-0.2386,-0.0446,0.1939,1343.9523,0.157993,33.808,-1883.7424849331,-1894.8657094671,-1905.533989976,-1755.8868986741
OC1C2COC2C11CN1,1.3662,71.22,-0.241,0.0475,0.2885,1014.5611,0.14834,30.288,-1702.1049848111,-1713.1773811161,-1723.253293129,-1579.4319953831
OCCOC1OCC=C1,2.7864,74.25,-0.2431,0.0002,0.2433,1280.4355,0.159417,31.85,-1806.685007242,-1818.159636816,-1828.828544834,-1678.365064323
C#CCC(CC#C)C=O,2.7509,80.6,-0.2521,-0.0266,0.2255,1461.7429,0.130988,35.868,-1748.651719904,-1757.332051901,-1766.814967909,-1635.568950523
C1CC1C12CC1CO2,1.5101,72.28,-0.2239,0.0785,0.3024,916.5813,0.154275,27.902,-1726.495632132,-1738.0135598271,-1748.090099349,-1606.1055204461
CCOC(=O)C(C)N,1.9885,68.85,-0.2427,0.0159,0.2586,1283.1705,0.163748,34.245,-1749.1148215461,-1759.747961551,-1770.417497078,-1624.28194614
O=COCC12CC1CC2,4.282,77.35,-0.2656,0.0104,0.2761,1447.4462,0.158888,31.613,-1856.783443275,-1868.2348550161,-1878.903763034,-1728.990607916
O=CC12CC1CCO2,4.3245,66.02,-0.2431,-0.0176,0.2255,867.8653,0.130829,26.394,-1584.7921772611,-1594.643441052,-1603.533988564,-1477.3500862811
CC1C2CC(OC=O)C12,4.1358,77.61,-0.2685,0.0112,0.2797,1325.4796,0.158651,32.076,-1858.1595705121,-1869.5821168391,-1880.250397348,-1730.1006713371
CC(O)C(C)C#CC#C,1.0402,93.79,-0.2463,-0.0175,0.2288,1602.1463,0.155553,38.642,-1884.7232815001,-1894.964855889,-1905.633763907,-1757.848491808
CC1OC1C1=NC=CO1,2.4587,72.5,-0.2404,-0.0105,0.2298,1180.134,0.12464,28.478,-1632.1214160771,-1641.4738102131,-1650.363730216,-1523.1005124531
CCn1c(nc(n1)N)N,2.3246,75.61,-0.1923,0.0396,0.2319,1249.2916,0.14994,33.827,-1679.577411711,-1689.827143717,-1699.902428221,-1557.122795415
N=C1CC2OC2C(=O)N1,1.9434,68.31,-0.2635,-0.0318,0.2317,1011.906,0.114745,27.49,-1534.0888225521,-1542.923521763,-1551.220445761,-1430.697929676
CC12CN=C3C(O)C1N23,2.5337,73.19,-0.2506,-0.0495,0.2011,980.7133,0.136309,29.269,-1630.907186162,-1641.4361596731,-1650.919075681,-1514.066892889
OCC1=CCC2CC12O,1.1299,76.76,-0.2261,0.0208,0.2469,1192.1667,0.158881,33.623,-1854.002323387,-1865.429262277,-1876.097542786,-1725.263831965
OCC1OCC1OC=N,3.7205,71.0,-0.2552,0.0125,0.2677,1434.9202,0.146542,32.467,-1675.7646670271,-1685.91588012,-1695.991164624,-1554.966674491
CC1CC1CC(=O)C#C,3.0511,82.74,-0.2545,-0.0555,0.199,1443.2525,0.156449,35.489,-1892.375126246,-1903.0509368631,-1913.719844881,-1765.7833431131
CCOC(CC)CO,2.1241,75.21,-0.2482,0.0743,0.3225,1277.7389,0.198085,36.466,-1961.6282745041,-1974.701169501,-1987.149693043,-1816.986822495
C(=O)c1nc(on1)C#N,1.1203,62.82,-0.2995,-0.1183,0.1812,1244.5703,0.053781,24.179,-1150.4135047181,-1154.817990389,-1160.1499343621,-1080.436211074
CC(=O)N(C)C=N,2.0631,61.15,-0.2483,-0.0133,0.235,814.9669,0.124416,27.389,-1413.553756287,-1421.86636801,-1430.164547026,-1315.782834015
CC1=CC(=O)C(C1)C#C,4.275,83.11,-0.2338,-0.0452,0.1887,1260.7509,0.134309,32.631,-1795.2543032981,-1804.815657931,-1814.298573939,-1680.720733109
C#Cc1cocc1C=O,2.8021,74.74,-0.2439,-0.057,0.1869,1152.9005,0.088435,28.183,-1490.1487598451,-1496.8618511271,-1503.972783115,-1401.176141262
C#CC1CCCC11CC1,0.6776,87.41,-0.2545,0.0527,0.3073,1152.4741,0.183024,34.169,-2070.88010144,-2084.0985785251,-2095.953478553,-1929.8098031501
CC12CC(O)C1CO2,1.174,66.89,-0.2442,0.0659,0.31,880.2009,0.153093,29.802,-1691.4925526031,-1702.5731065251,-1712.649646047,-1571.5404421991
C1NC1C1OCC11CO1,2.8104,72.28,-0.2515,0.0614,0.3129,1205.6801,0.147334,30.4,-1698.683805743,-1709.515866101,-1719.591778114,-1576.701076215
C(c1nnon1)O,1.922,44.22,-0.3046,-0.0789,0.2257,670.7022,0.066444,20.149,-935.041120756,-940.186067047,-945.518638529,-868.778680392
CCC1OC2(C)C(C)C12,1.4117,86.48,-0.2265,0.0805,0.307,1344.8148,0.204145,37.55,-2147.8497278711,-2162.0571591401,-2175.098051178,-1993.463061092
N#CC1CCN2CC2C1,3.0245,79.29,-0.237,0.0357,0.2727,1222.9261,0.162223,30.438,-1864.455368309,-1876.4307500651,-1887.099030574,-1735.201064489
CC1OC1CC1CCO1,2.5023,79.91,-0.244,0.0798,0.3238,1638.2875,0.181324,33.969,-1964.4257096261,-1977.122726732,-1988.97762676,-1824.038768637
c1c2c(cn[nH]2)oc1N,3.9544,71.98,-0.1857,0.0168,0.2024,1061.1866,0.104688,27.091,-1462.980130181,-1471.081271371,-1478.785199364,-1365.714980163
C1C2C3C4C2C=CC1N34,1.5089,77.27,-0.237,0.0148,0.2518,790.7387,0.152472,25.191,-1834.75473983,-1847.2854670511,-1857.361379064,-1710.5625511131
C1C=C(CN1C=O)C#N,0.5599,76.08,-0.2584,-0.0615,0.1968,1370.7185,0.113612,28.497,-1594.9904535291,-1603.232784244,-1611.529708242,-1493.042203844
CC1C2OC(OC12)C#N,3.788,68.51,-0.2722,0.0081,0.2803,1100.7172,0.123978,29.316,-1612.8355544711,-1622.025423776,-1630.9153437791,-1503.761312582
CC(CC#N)C(N)C#N,3.5426,76.59,-0.2781,0.002,0.28,1468.4258,0.146862,35.644,-1767.64265228,-1777.3219786051,-1787.397890618,-1646.626286612
CCc1ccc(nc1)N,1.8088,88.44,-0.2049,-0.0096,0.1953,1395.7347,0.161557,32.745,-1913.847856717,-1925.3576267951,-1936.026534813,-1785.29448045
CC12CC1(O)C(N2)C=O,2.0225,72.85,-0.2254,-0.0273,0.1981,1143.5188,0.145137,33.81,-1722.8203119191,-1733.072553961,-1743.147838465,-1601.0490529241
NC1(CC1O)C#CC#N,4.4549,84.75,-0.2526,-0.0468,0.2057,1611.1023,0.112199,32.565,-1540.884745022,-1548.651423915,-1556.948347913,-1439.045681903
C#CC1CC2=CCCC12,0.3404,87.6,-0.2263,0.0193,0.2457,1104.7285,0.159865,31.622,-1934.238134163,-1946.1275471861,-1956.796455204,-1805.597534145
CCc1ncnn1C,3.342,69.73,-0.249,0.0138,0.2628,945.7373,0.143804,28.238,-1627.132092018,-1637.138350532,-1646.621894049,-1514.0894832131
CCN1CC=C(C1=O)C,3.5628,83.26,-0.2338,-0.0166,0.2172,1316.2287,0.170684,34.242,-1966.952688369,-1978.7416999521,-1990.002976466,-1832.704667927
CC(O)C#CCCO,0.8631,73.85,-0.2516,0.0407,0.2923,1807.4217,0.150994,34.701,-1690.0681071731,-1699.668994873,-1709.744906886,-1572.792950163
OCC1OC1(C=O)C#N,1.8216,64.62,-0.2922,-0.0786,0.2136,1231.9848,0.097789,31.223,-1434.8514117471,-1441.5902308981,-1449.2941588911,-1339.869139471
COC12COC1CC2O,0.7923,70.6,-0.2389,0.0599,0.2988,1080.3031,0.157692,33.125,-1775.7387733981,-1786.9862447141,-1797.6551527321,-1647.339764345
CC1OC(=N)OC1C#N,4.1048,67.25,-0.2758,-0.0117,0.2641,1082.3427,0.112777,29.322,-1533.075395517,-1541.324628831,-1549.621552829,-1430.48206658
CC#CCC1(CC1)C=O,2.8132,85.08,-0.2406,-0.0153,0.2254,1503.877,0.156298,35.431,-1900.200790985,-1910.6958790101,-1921.364787028,-1774.2685198111
CCCCC(CC)CC,0.0443,100.62,-0.2919,0.0907,0.3827,2186.4444,0.273394,44.704,-2605.917492673,-2623.8730351991,-2640.471903267,-2414.423081179
CC(=O)OCC#CC#C,1.4548,85.65,-0.2532,-0.031,0.2222,2049.0107,0.108715,33.614,-1598.2509902931,-1605.343097011,-1613.640021009,-1498.676607155
CC1CCC(=O)C=C1C,4.1385,87.57,-0.23,-0.0411,0.1888,1301.4145,0.182864,34.569,-2072.983511608,-2086.011225957,-2097.866125985,-1931.3854782491
CCN=C1CC2(O1)CC2,2.1609,84.77,-0.2382,0.0309,0.2691,1588.0469,0.169639,33.958,-1916.561833142,-1928.576747965,-1939.838651988,-1782.286829813
CC(O)C(C)C(C)(C)O,2.7336,84.68,-0.2437,0.0615,0.3052,1367.7927,0.225842,43.455,-2245.1462533391,-2260.2698477481,-2274.496731796,-2077.873061736
Cc1nc(no1)NC,1.7744,64.44,-0.2234,-0.0009,0.2225,1055.5687,0.119079,27.874,-1436.900856141,-1445.158247072,-1453.455798579,-1336.624917941
O=CC12OC1C(=O)C=C2,0.6724,65.4,-0.2634,-0.0914,0.172,1060.46,0.087951,26.758,-1436.6197321091,-1443.613319914,-1450.724251902,-1347.081100408
CC(CO)C1CC1C#C,1.3669,85.22,-0.2417,0.0491,0.2908,1397.1208,0.179992,38.278,-2008.4649187551,-2020.634200792,-2032.48910082,-1868.01899192
CC#CC1CC2CC12O,1.3504,84.85,-0.2339,0.0531,0.287,1435.3879,0.157558,34.653,-1878.5956561151,-1889.5174502601,-1900.186358278,-1751.695766063
CC12CC(O1)C1OCC21,2.8727,73.73,-0.2382,0.0752,0.3135,954.9275,0.160647,29.253,-1838.0817925481,-1850.5033332031,-1861.1722412211,-1708.090165653
CC1C2C=CC1C2C#N,4.0283,80.97,-0.2487,-0.0185,0.2302,1091.9429,0.148969,30.34,-1842.5879346771,-1853.7983829621,-1863.874294975,-1719.9425556451
Cc1c(coc1C#C)N,2.3259,84.68,-0.1947,-0.0108,0.1839,1209.1699,0.123201,33.403,-1675.5563340391,-1684.147559758,-1693.036852252,-1566.9690391341
OC1C2NC2CC1C=O,4.3964,70.7,-0.2432,-0.0112,0.232,1064.0414,0.14878,30.314,-1743.27020272,-1754.277965598,-1764.353877611,-1621.152558757
C1NC11C2COC1OC2,1.5186,70.24,-0.2429,0.0738,0.3167,919.5106,0.150683,27.763,-1730.058628234,-1741.7566510121,-1751.832563025,-1606.409234802
N#CC1C2CN1C2C#N,4.1734,72.05,-0.2819,-0.0298,0.2522,1117.1247,0.102261,26.992,-1461.385629812,-1469.2985183021,-1477.002446295,-1364.917416224
C1C2OCC11OC=NC21,1.3211,66.78,-0.2513,-0.0013,0.25,859.0211,0.127579,24.976,-1599.2813600711,-1609.8021759651,-1618.692095968,-1488.308903457
N=COC1=NOC(=O)O1,3.7065,56.39,-0.2875,-0.0423,0.2452,1285.9873,0.064848,25.187,-1163.394155892,-1168.537847165,-1174.462787143,-1087.072118749
OCC(O)C12CC1OC2,1.6086,71.01,-0.2388,0.0554,0.2942,1318.0699,0.1583,33.424,-1772.0264301541,-1783.34292746,-1794.011835478,-1643.6393437721
CN1CCC2CC12C#N,4.3267,79.82,-0.2195,0.026,0.2456,1070.663,0.16087,31.804,-1862.629317119,-1874.378168126,-1885.047076144,-1733.419566438
CCN1C2CC1C(=O)C2,3.4492,79.74,-0.2162,-0.0072,0.209,1218.2039,0.17148,31.969,-1915.999585078,-1928.6445189371,-1939.90642296,-1780.356612129
OCCCC1C2CN1C2,2.6443,83.78,-0.2249,0.0803,0.3052,1771.2138,0.194979,33.938,-1994.3447112371,-2008.1712445431,-2020.619140576,-1846.704393717
C(=O)c1c(nno1)C#N,0.7936,63.44,-0.3123,-0.1346,0.1777,1073.9351,0.053062,24.726,-1141.207320179,-1145.562232639,-1150.894176612,-1071.2745796741
c1c(cncc1N)N,3.803,73.36,-0.1955,-0.0018,0.1937,924.4685,0.121973,28.0,-1514.732679938,-1523.63577763,-1531.933329137,-1413.253179476
CC(CO)(C#N)C(N)=O,1.6232,69.11,-0.2681,0.0072,0.2753,1144.8238,0.134198,36.12,-1668.1228624251,-1676.8904181731,-1686.3727066721,-1553.4550053101
COC12CC(C1C)C2O,1.0781,79.0,-0.2359,0.0754,0.3113,1171.2747,0.180854,35.857,-1949.0856246121,-1961.681612769,-1973.536512797,-1807.8709992521
CC1CCC(CO)C1O,1.5231,81.43,-0.2559,0.0635,0.3195,1400.4793,0.205789,37.752,-2119.3332088751,-2133.4170208711,-2146.4579129091,-1965.1624051921
CCC12CC(C)(O)C1N2,2.6559,82.43,-0.2413,0.0692,0.3106,1342.2362,0.192818,37.267,-2033.711488352,-2047.1809690371,-2059.62886507,-1885.5296305651
CC(O)C1=NC=C(C)N1,4.4767,79.44,-0.2172,0.0261,0.2432,1378.9829,0.159506,34.19,-1847.3369227891,-1858.376061117,-1869.044969135,-1719.150639287
OC12C3CC3N3C1CC23,0.8722,74.26,-0.2256,0.0629,0.2885,900.2757,0.149224,28.572,-1742.919425189,-1754.761147528,-1764.837059541,-1619.121312124
c1c2c(no1)CCN2,4.0129,63.26,-0.2087,-0.0029,0.2058,792.8519,0.110695,23.038,-1403.224958147,-1411.990003859,-1419.694559361,-1307.969091947
CC12CC(O1)C2N1CC1,1.4792,79.99,-0.2238,0.0886,0.3123,1130.3742,0.170017,32.49,-1863.3007517491,-1875.8270864071,-1887.088362921,-1727.761945294
CCCCC(C)OCC,0.9451,94.41,-0.2458,0.0877,0.3334,2134.9538,0.249104,43.198,-2423.2496227731,-2439.5516790841,-2454.964555142,-2245.006946341
CC12OC3C4C1C4C23C,1.6782,77.55,-0.2386,0.0878,0.3264,923.8971,0.158661,30.903,-1871.280783702,-1883.408022636,-1894.076930654,-1741.755395994
OC1C=CC(=O)C1=O,3.4185,57.52,-0.2429,-0.1017,0.1411,827.5422,0.083137,25.023,-1300.7960365681,-1307.096226928,-1313.61479042,-1220.016175489
CNc1cc([nH]n1)C#C,1.0024,84.58,-0.1961,-0.0143,0.1818,1393.703,0.124986,32.17,-1619.496562506,-1628.237762876,-1637.127682879,-1510.669559163
CC1CNC(C#N)C1C,4.7168,80.8,-0.2459,0.0218,0.2677,1129.3495,0.184277,34.775,-2002.8976589071,-2015.777908641,-2027.632808669,-1861.2582099541
OCC1=NC2CCC2N1,3.7296,76.45,-0.2243,0.0233,0.2476,1240.9699,0.161139,31.21,-1815.340238879,-1827.068382089,-1837.737290107,-1686.367059091
c1cc[nH]c1,1.8689,43.14,-0.2029,0.0499,0.2528,303.9808,0.082433,14.821,-1022.510227775,-1028.905171994,-1034.239626003,-959.69971442
CC(CO)CC(O)C#C,2.5644,81.53,-0.2648,0.032,0.2968,1732.3966,0.178744,40.167,-1959.9314901681,-1971.565507028,-1983.420407056,-1820.172058179
COC(C#N)C#CC#C,3.1001,85.52,-0.267,-0.0483,0.2187,1680.6168,0.097561,33.033,-1506.342257099,-1512.7579091151,-1520.461837108,-1412.3276037011
C1OC2COCC2=C1,1.8697,66.37,-0.2394,0.003,0.2424,835.4536,0.132638,24.519,-1580.1417080621,-1590.3180215151,-1599.208569027,-1472.405315361
C1C2CC1CC=CC2,0.2075,79.34,-0.2341,0.0376,0.2717,843.1304,0.180654,27.634,-1943.935658249,-1957.547583477,-1968.810115009,-1809.71085564
CC12CCC1C(=N)O2,2.9839,69.51,-0.2553,0.0284,0.2836,858.9368,0.142564,28.034,-1648.5765845841,-1659.1375610541,-1668.621104571,-1534.4508952451
CC(C)C1C2OCC12O,1.1439,78.55,-0.2242,0.0621,0.2863,1253.1276,0.18048,36.048,-1957.5726838371,-1970.272838488,-1982.1277385161,-1816.1854935021
CC1CC(C#C)C11CO1,1.7611,81.72,-0.248,0.0438,0.2918,1208.3062,0.157069,34.349,-1874.700707752,-1885.9180586361,-1896.586966654,-1746.5941178931
Cc1ccoc1C#N,4.8304,68.46,-0.2449,-0.0393,0.2056,888.7419,0.096369,25.194,-1432.1939111321,-1439.336846079,-1446.448405576,-1344.951334862
CC(COC=O)OC=O,5.7689,67.7,-0.2835,-0.0072,0.2763,1447.6352,0.132512,33.148,-1661.8578125691,-1670.730789829,-1680.213705837,-1548.324491726
CC12NC(=O)C1C1CC21,3.9437,75.16,-0.2328,0.0278,0.2606,996.706,0.147981,30.762,-1791.944193323,-1803.142091428,-1813.217375932,-1668.96686203
CC1C2C=CN(C=O)C12,3.6382,80.46,-0.2114,-0.0101,0.2013,1113.897,0.148593,30.547,-1815.1639088501,-1826.1365312241,-1836.212443237,-1692.7776910351
CCCC(=O)CCC,2.3505,79.61,-0.2397,-0.0054,0.2343,1771.776,0.197375,36.263,-2037.912661107,-2050.8468766151,-2063.295400157,-1894.3210316551
Cc1cc2c(o1)cc[nH]2,2.158,80.49,-0.1782,0.0213,0.1995,1125.121,0.126598,28.729,-1706.2396416121,-1715.8286066411,-1724.718526644,-1596.5742862451
[O-]C(=O)CC1C[NH+]2CC12,5.28,71.36,-0.2612,0.0175,0.2787,1302.36,0.149639,29.681,-1760.1018766271,-1771.109639505,-1781.185551518,-1637.820452815
N#CC12CC3C(C1)OC23,4.4721,72.88,-0.2626,0.0205,0.2831,955.8721,0.12682,26.349,-1659.338363934,-1669.5071472791,-1678.397067282,-1549.15029357
OCC1(COC=N1)C=O,2.5671,65.11,-0.2504,-0.0349,0.2155,1062.0351,0.123413,30.562,-1580.2157541241,-1588.9946050341,-1597.8845250371,-1471.5713559
CN=C1CC(O1)C#N,2.9085,66.13,-0.2711,-0.012,0.2591,1085.5194,0.106624,26.986,-1414.889095439,-1422.409163295,-1430.113718797,-1321.537719054
CCC(CCO)N1CC1,1.2276,86.22,-0.2339,0.0771,0.311,1623.7179,0.216015,39.231,-2153.6730113911,-2168.2556930421,-2181.889581085,-1993.3996826831
CNc1nc(n(n1)C)O,1.2508,72.89,-0.1913,0.0451,0.2364,1291.6708,0.137152,32.493,-1610.612917593,-1619.922641117,-1629.405557125,-1495.07784304
C1C23COC12COC3,1.2205,62.93,-0.2356,0.0515,0.2871,730.1255,0.132347,24.572,-1547.215055814,-1557.60911489,-1566.499662402,-1438.942142918
CC1C2CC1C(C)C=C2,0.1908,90.07,-0.2287,0.0221,0.2508,1142.9463,0.207748,34.238,-2218.5856798961,-2233.7952430381,-2246.836135076,-2063.018041179
CCC(=NO)C1(C)CO1,1.9588,77.88,-0.248,-0.0001,0.2479,1210.8326,0.167674,37.129,-1837.2942687531,-1848.720580134,-1859.982484157,-1702.710530996
CC(=NO)CC(=O)C#N,3.2992,71.12,-0.2626,-0.0914,0.1712,1498.9778,0.108848,33.372,-1501.2104884971,-1508.349030881,-1516.6459548791,-1400.6791541341
N#CCC1(CN1)C1CO1,3.1039,72.17,-0.2604,0.0184,0.2788,1235.9122,0.13572,31.146,-1664.327687993,-1674.048429912,-1683.530718411,-1549.133978336
CCC1C2CC2C2OC12,1.7678,80.67,-0.2532,0.0757,0.3289,1152.518,0.183804,32.067,-2026.2566814321,-2039.8560564801,-2051.710956508,-1884.1139702611
CCC1OC1C1CC1O,3.0419,80.43,-0.2494,0.0752,0.3246,1616.6259,0.180695,36.02,-1962.9485534401,-1975.4610829001,-1987.315355419,-1822.384027404
COCC1CC2(C1)CC2,0.9538,88.2,-0.2506,0.0904,0.341,1769.1643,0.204845,36.03,-2141.1767971651,-2155.514750306,-2168.555642344,-1987.4245419851
Cc1ccc(=O)[nH]c1C,4.7518,84.68,-0.2038,-0.0333,0.1704,1223.0035,0.148302,32.351,-1856.5299296391,-1866.9628942731,-1877.038806286,-1735.3108785641
CCCOCCC1CO1,1.2192,84.59,-0.2517,0.092,0.3438,2501.2643,0.203489,37.413,-2095.6070935851,-2109.249766754,-2122.290658792,-1943.0238876721
CC#CC1(C)CNC1=O,3.4224,82.61,-0.2324,0.0286,0.2611,1379.1241,0.145601,34.978,-1803.1671917881,-1812.8207902441,-1822.896702257,-1683.4867927811
CN=c1[nH]c(=O)cn[nH]1,3.176,74.2,-0.2385,-0.0628,0.1757,1200.5288,0.114273,29.389,-1485.833380452,-1494.087006329,-1502.383302818,-1382.78510749
OC1COCC=C1C=O,3.2629,73.46,-0.2575,-0.0695,0.188,1158.9074,0.136335,30.231,-1694.5309511811,-1704.6281985,-1714.111114508,-1578.594270868
CC1(O)C(O)C1C#N,3.9152,62.52,-0.2735,0.0214,0.2949,904.12,0.116293,31.296,-1471.260738945,-1479.171744908,-1487.469296415,-1371.141050486
CC#CC12CC1N1CC21,1.5338,87.53,-0.2085,0.0352,0.2437,1430.746,0.146553,31.985,-1781.901539287,-1792.4970287521,-1802.572940765,-1661.3018395951
C1C(CN1CCC#N)O,2.794,77.62,-0.2402,0.0336,0.2738,1769.4147,0.158928,33.398,-1803.466513581,-1814.520712125,-1825.189620143,-1675.6278700651
CC1CC23CC12N=CO3,1.3025,74.22,-0.2236,0.0091,0.2327,987.1521,0.148659,29.484,-1775.698612822,-1787.1148840591,-1797.190796072,-1652.4671403841
Cc1cc(n[nH]c1=O)C,3.2134,80.23,-0.2289,-0.0512,0.1777,1206.6327,0.136699,31.363,-1728.4678929191,-1738.2658184451,-1747.7487344531,-1612.6993850181
CCC(O)C1=CNN=C1,1.4688,77.19,-0.2372,0.0202,0.2575,1423.2537,0.160505,33.184,-1827.978897648,-1839.206288676,-1849.875196694,-1699.78382902
CC1(CC1)C1CC1O,1.5232,74.93,-0.2432,0.0733,0.3165,992.2598,0.176257,32.979,-1867.73033778,-1880.1512509261,-1891.413782458,-1734.751140536
OC1C2NC1C(=O)C=C2,3.2916,71.05,-0.2307,-0.0614,0.1693,986.0397,0.126789,27.977,-1620.343699656,-1630.1937084291,-1639.0836284321,-1510.166296945
COC1CC2C(O)C2C1,2.9729,77.91,-0.2182,0.0676,0.2858,1122.8774,0.183792,33.205,-1978.2346726801,-1991.5617088221,-2003.41660885,-1836.0342306811
C1CC23COC12CCO3,0.9152,73.16,-0.2453,0.0589,0.3042,915.502,0.160896,29.147,-1838.2054118211,-1850.611264751,-1861.280172769,-1708.3072837671
C1C2C3NC3C3CN2C13,2.1026,77.02,-0.2117,0.0705,0.2821,853.0522,0.164285,26.534,-1813.370488128,-1826.5337444211,-1837.202652439,-1682.45830553
CC(C)OC1C2CC1O2,2.0109,79.67,-0.2362,0.0766,0.3128,1401.0482,0.180503,34.311,-1940.616135639,-1953.5760790161,-1965.430351535,-1799.431003202
O=CC1OC11CCCC1,3.3225,76.76,-0.2549,-0.0397,0.2152,1227.6275,0.158806,31.387,-1865.3614913051,-1876.968525278,-1887.637433296,-1736.984445067
OCC1C2CN1C2CO,2.6117,75.64,-0.246,0.0574,0.3034,1299.3647,0.172149,32.999,-1809.865222854,-1822.190754632,-1833.452658655,-1674.665271259
COC1CN2CC2(C)C1,1.5478,82.55,-0.2174,0.0819,0.2993,1272.3081,0.194315,34.821,-2039.429977869,-2053.307339404,-2065.755235437,-1890.7680756971
CC1(CCCC=C1)C#N,4.1097,84.71,-0.2612,-0.0003,0.2609,1143.9752,0.172335,33.398,-2003.581643717,-2015.9423159991,-2027.204220022,-1868.2712505381
CCC1CC(=O)C2NC12,3.4409,79.14,-0.2308,-0.0152,0.2155,1285.6234,0.171771,32.613,-1933.2039993311,-1945.6343251121,-1956.895601626,-1797.8791734451
COC1CC23CN(C2)C13,2.9351,81.67,-0.2065,0.0477,0.2542,1167.22,0.170927,31.368,-1816.2055737901,-1828.9879321201,-1840.249836143,-1680.267044102
COc1ccccc1,1.2422,75.11,-0.2155,0.0034,0.219,976.7483,0.132764,26.352,-1675.790394896,-1685.709429659,-1694.599977171,-1568.507063693
Cc1c(noc1N)C,3.7212,68.21,-0.2063,0.0223,0.2286,945.7465,0.12985,30.261,-1547.813071891,-1556.708011966,-1565.598559478,-1441.230668241
CC12CC3C(N13)C2=NO,1.367,76.62,-0.2306,0.0114,0.2421,1061.7344,0.135524,30.777,-1627.8336470801,-1637.9453271061,-1647.428243114,-1511.558739416
CC12CC1(CO2)C=O,1.4868,67.12,-0.2446,-0.0298,0.2148,862.8234,0.128773,28.333,-1571.362857152,-1580.765452008,-1589.65599952,-1464.3437072381
CC1(C)NC(C#N)C1=O,5.6334,74.46,-0.2653,-0.0491,0.2162,1198.8309,0.133844,33.638,-1695.7916167621,-1705.0536496021,-1714.53656561,-1580.7899248591
COC(=N)N1C=NC=N1,1.6767,69.35,-0.2725,-0.0339,0.2386,1206.9869,0.114397,27.867,-1478.390496203,-1486.750171101,-1495.047095099,-1375.60640453
NC(=O)C1C2C3C1CN23,3.3141,71.85,-0.2383,0.0248,0.2631,1070.1117,0.137065,29.457,-1664.132532694,-1674.322023836,-1683.804939844,-1548.4412084
CC1(CO)CCOCO1,1.7809,73.85,-0.2591,0.0752,0.3344,1192.8421,0.183193,34.574,-1937.4490977161,-1950.5508581271,-1962.4057581551,-1795.047225328
ON=C1C2OC1C2C=O,1.8567,66.36,-0.2538,-0.0444,0.2094,1065.2085,0.098073,28.979,-1363.1735687131,-1370.593862638,-1378.297790631,-1267.334746652
NC(=O)C1C2CCCC12,3.3691,77.64,-0.2373,0.0282,0.2655,1072.8572,0.172982,32.807,-1950.328719941,-1962.659271791,-1973.921175814,-1815.726784423
CCC1C2C3OC2C13O,2.9038,74.9,-0.2268,0.0693,0.2961,1193.826,0.15758,32.409,-1801.6404623911,-1813.246241346,-1823.9151493641,-1672.868712992
C1NC1C12CC3C(O1)C23,1.2761,74.78,-0.2274,0.0725,0.2999,1052.4475,0.148772,28.619,-1737.322672418,-1748.8431101491,-1758.919022162,-1614.426289786
CC(=O)OC1CC1CO,2.6975,73.65,-0.2639,0.0141,0.278,1593.5236,0.156316,35.326,-1818.3893051101,-1828.833564906,-1839.502472924,-1692.08429359
Cn1c(ncn1)C(=O)N,1.0718,69.18,-0.2677,-0.0404,0.2272,1082.2012,0.114843,29.377,-1509.118984424,-1517.261541208,-1525.558465206,-1406.363130656
CNc1c[nH]nc1CO,2.6285,75.71,-0.1868,0.0253,0.2122,1228.4959,0.149463,33.103,-1706.164968041,-1716.526396649,-1726.602308662,-1583.859698887
CC1CC2(C)NC12C#C,1.5006,88.01,-0.2167,0.0318,0.2485,1186.8142,0.169157,36.07,-1939.2738938881,-1951.1739745641,-1962.435878587,-1804.315533258
CC1C=CC(C)C1=O,2.3801,73.12,-0.2376,-0.016,0.2215,948.8924,0.153067,30.328,-1788.408807617,-1799.2534181551,-1809.329957677,-1668.880265788
CC1C2OC3CC1(O)C23,1.2096,73.87,-0.2411,0.0696,0.3107,962.5839,0.15896,31.417,-1832.2905119871,-1844.221340604,-1854.890248622,-1702.821600089
ON=C1COC(=N)C1,2.5911,62.63,-0.2627,-0.0171,0.2456,1008.9265,0.107142,26.637,-1348.81177023,-1356.63680746,-1364.341362962,-1254.914461015
CC(C)C1C2CCC1O2,1.815,84.01,-0.2403,0.0751,0.3154,1231.2117,0.206837,34.556,-2156.6794070101,-2171.6147487191,-2184.655640757,-2001.6087554211
C#CC1CC2(OC12)C#C,1.9416,80.61,-0.2478,0.0099,0.2578,1255.8399,0.109616,31.571,-1592.297184901,-1600.4278190141,-1608.724115503,-1490.3809381751
CCC(O)COCC#C,0.5728,79.82,-0.2504,0.0267,0.277,1481.396,0.178804,39.047,-1955.3161614731,-1967.085092768,-1978.939992796,-1815.953315172
CC12OCC1(O)C2CO,2.191,72.27,-0.2189,0.0526,0.2715,1146.2999,0.157784,34.446,-1778.9120864111,-1790.121907187,-1800.790815205,-1650.0625258961
CC(C#C)C1CC(=O)O1,4.0574,73.47,-0.2745,0.0123,0.2868,1183.6227,0.13397,32.736,-1735.4903461381,-1745.0121677041,-1754.495083712,-1620.6599641921
CC#CC1(COC1)C,2.0287,76.86,-0.2469,0.0489,0.2958,1223.1487,0.151823,31.784,-1736.589114397,-1746.8055884261,-1756.881500439,-1619.1144095251
CC1CC1C(O)CCO,0.342,82.69,-0.2555,0.0731,0.3286,1762.7923,0.20351,39.783,-2100.2286973701,-2113.7188858521,-2126.75977789,-1947.076968303
C1OC1C1C=CC2OC12,2.6604,72.62,-0.2524,-0.0085,0.2439,1145.9081,0.136396,28.27,-1708.2733982811,-1718.769741324,-1728.252657332,-1592.4007238861
N=C1NC=CCC1=O,5.1837,67.63,-0.2181,-0.0592,0.1589,848.4694,0.108405,26.037,-1432.285527446,-1440.299444885,-1448.004000387,-1338.991881889
O=COCC#CC1CN1,2.6695,77.52,-0.2512,-0.0044,0.2469,1912.2334,0.123036,31.348,-1595.9436397001,-1604.30833467,-1613.198254673,-1489.269619736
Cc1c(c(c[nH]1)N)CO,3.2115,80.52,-0.1711,0.0459,0.217,1226.3211,0.160109,35.835,-1835.0339813351,-1845.8974171431,-1856.5663251611,-1706.600459287
COC1COCOC1=O,2.5252,65.17,-0.2531,-0.005,0.2481,1167.1955,0.135891,30.385,-1643.7610805181,-1653.538298247,-1663.0212142551,-1528.272441631
N=CN1CCC1=O,5.1696,58.79,-0.251,-0.0212,0.2298,720.2547,0.102495,22.936,-1276.03327641,-1283.452315317,-1290.564502323,-1190.499407147
CCN1C2C3COC2C13,0.4238,79.31,-0.2145,0.0856,0.3001,1221.9857,0.171959,30.406,-1879.500524093,-1892.4686250871,-1903.729901601,-1743.5067736131
C1CC12CC(=O)C(=O)C2,4.5181,72.92,-0.2302,-0.0877,0.1426,1152.5458,0.135137,30.435,-1751.916649231,-1762.0346043471,-1771.517520355,-1636.41169511
CCc1c(cncn1)C,2.7829,84.05,-0.2428,-0.0322,0.2107,1201.085,0.160769,31.869,-1909.697512191,-1921.1319811891,-1931.800889207,-1781.349331367
OCC1(CC2CO2)CO1,0.8677,70.99,-0.2669,0.0772,0.3442,1388.6116,0.157638,33.395,-1777.6827962801,-1788.8336312101,-1799.5025392281,-1649.768851684
COC1(CO)C(C)C1O,2.097,75.08,-0.2275,0.0557,0.2832,1230.8582,0.17915,38.917,-1909.0486678851,-1920.8546222111,-1932.7095222391,-1768.654824297
OC(C#C)C(=O)CC#C,2.5889,72.28,-0.2608,-0.045,0.2158,1219.2901,0.107786,34.69,-1571.278143437,-1578.495751955,-1586.792675953,-1471.0850364251
OCCC1OCC1=NO,1.8419,72.95,-0.2491,-0.0054,0.2436,1641.9224,0.145329,34.158,-1651.3024836801,-1661.218380898,-1671.294292911,-1530.1788139731
CCC(CCO)C(N)=O,3.2483,78.92,-0.2457,0.0312,0.2769,1559.7358,0.192072,40.118,-2023.7723733011,-2036.03452667,-2048.481795194,-1878.0246229251
OC12CC3(NC1C23)C#N,4.0972,69.99,-0.2379,0.0015,0.2394,1050.039,0.113156,28.772,-1519.228781923,-1527.990062581,-1536.286986579,-1415.8560868081
Cc1c(c([nH]n1)O)NC,2.1189,74.81,-0.2074,0.0459,0.2534,1195.2337,0.148354,33.912,-1711.251555995,-1721.386453854,-1731.461738358,-1589.2292934
CC12CCC1C(C2)C=O,3.1438,83.66,-0.2426,-0.0196,0.223,1294.6524,0.18165,33.721,-2032.5669119361,-2045.6347868611,-2057.489686889,-1891.3955846971
c1c(c(c([nH]1)CO)O)N,3.2111,73.05,-0.1863,0.0333,0.2197,1269.7773,0.136902,34.029,-1649.608836889,-1658.914795359,-1668.397083858,-1534.350493805
C1CC2(C1)COC2,1.9344,63.5,-0.2419,0.0687,0.3106,738.4633,0.149202,24.578,-1590.897839831,-1601.840969282,-1611.325140308,-1479.3593700991
CN1C2CC1C2(O)C#N,2.4879,74.62,-0.2247,0.0094,0.2341,1068.6183,0.134522,32.203,-1638.20009576,-1647.9785685071,-1657.461484515,-1522.3154986941
C(CCO)CC(=O)C=O,1.6095,73.71,-0.2514,-0.0946,0.1568,2168.5719,0.155418,35.914,-1820.3992164371,-1830.5686272911,-1841.2375353091,-1694.2818301081
c1c2n(nn1)C(=O)CN2,6.4859,66.2,-0.2388,-0.0569,0.182,940.8602,0.092108,24.568,-1349.015710655,-1356.51758075,-1363.628512738,-1258.082126447
CC(=O)Oc1cnc[nH]1,3.3837,70.25,-0.2168,-0.0179,0.199,1260.9036,0.113077,28.842,-1556.7877056091,-1565.019368671,-1573.316292669,-1454.674421057
CC(C)N(C=N)C=O,2.0156,71.75,-0.2526,-0.0204,0.2322,1043.2931,0.153144,32.112,-1686.8445934401,-1697.186569269,-1707.262481282,-1567.34177948
COC1C2CC1(C)C2=O,2.841,76.95,-0.2344,0.0068,0.2412,1190.2657,0.15764,33.243,-1837.0959759091,-1848.3158368291,-1858.984117338,-1708.799250823
O=CC1=CCOC2CC12,2.5519,77.12,-0.2495,-0.0582,0.1912,1132.2828,0.136311,29.176,-1735.9283474201,-1746.2151024571,-1755.698018465,-1620.134739159
Cc1c(c[nH]n1)NC,2.3182,71.54,-0.1857,0.0374,0.2231,1000.9435,0.143524,30.084,-1613.803173349,-1623.726600675,-1633.210144192,-1500.161293449
C(c1c(non1)C#N)O,3.2584,62.42,-0.3116,-0.0896,0.222,1073.1217,0.077397,26.834,-1249.499058345,-1255.314811757,-1261.83274774,-1166.753211569
OC12CC1N1C=NC=C21,3.1375,71.47,-0.2208,0.0057,0.2264,976.5249,0.114632,26.727,-1537.381362275,-1546.50848068,-1554.8054046781,-1433.677969917
CCCC1C(O)C1C#C,1.0167,85.63,-0.2465,0.0379,0.2845,1486.2839,0.179546,38.264,-2010.8500804641,-2022.8806830121,-2034.73558304,-1871.010327323
OCCC1CCC11CO1,2.3194,79.07,-0.2558,0.0718,0.3276,1538.2246,0.181385,34.891,-1963.0815853481,-1975.79366267,-1987.648562698,-1822.149339038
O=C1OCOCC2NC12,4.7539,65.48,-0.2575,-0.0084,0.2491,1011.9203,0.126364,27.641,-1569.5669263941,-1579.1665590761,-1588.056479079,-1459.884628284
O=C1OC2C3CC3NC12,5.0393,66.57,-0.2337,0.0031,0.2368,927.7429,0.127099,26.564,-1626.6357323991,-1636.717919502,-1645.607839505,-1516.368595901
OC1CC1C1OCC1=O,1.9885,68.33,-0.2397,-0.0506,0.1891,1099.3732,0.134672,30.825,-1665.5419179081,-1675.5124084091,-1684.995324417,-1549.9020493521
CC12CC3C(O)C1N23,1.4263,67.63,-0.2427,0.0641,0.3068,832.4749,0.142727,27.858,-1617.0373547351,-1627.6773973391,-1637.160940856,-1502.662544323
CC1OC2(COC2)C1O,2.2357,70.92,-0.25,0.0455,0.2955,1163.812,0.157595,33.088,-1784.1404913991,-1795.374157517,-1806.043065535,-1655.9052621951
c1cc(cnc(=O)c1)N,6.6432,82.65,-0.2169,-0.0663,0.1506,1107.7899,0.114146,29.403,-1588.340740656,-1596.8980808891,-1605.195004887,-1485.2956052391
C1C2CC3=NNN=C3N12,1.8923,69.96,-0.2329,-0.0068,0.2261,926.7866,0.117175,24.843,-1497.842647694,-1507.30171836,-1515.598642358,-1393.4195025131
C#CC(OC1CC1)C#N,3.089,75.77,-0.2737,-0.0129,0.2608,1324.195,0.121414,32.803,-1634.7431486791,-1643.216402706,-1652.106322709,-1527.139160377
C1CC2(CO1)COC=N2,1.1093,71.42,-0.2434,0.0172,0.2606,1081.1275,0.150383,28.138,-1759.8872685491,-1771.146035027,-1781.2219470401,-1637.650397876
OC1(CCC=C1)C=O,2.6445,66.67,-0.2505,-0.0404,0.2101,895.5582,0.130152,28.025,-1600.195640684,-1609.730639939,-1618.621187451,-1493.2210439091
C1C2C3OC4C(O3)C4N12,0.9176,65.38,-0.2149,0.0796,0.2945,782.3924,0.127749,24.364,-1590.4196779731,-1601.121216459,-1610.011136462,-1479.25206606
CC1C(C)C11CCCO1,1.3293,86.12,-0.2184,0.0845,0.3029,1269.7659,0.205723,36.079,-2164.3350168101,-2178.7652137741,-2191.806105812,-2010.1384852581
CC1=CC2(O)C3NC2C13,2.3278,77.05,-0.2172,0.0045,0.2217,1052.3176,0.148113,30.443,-1755.9791424971,-1767.3157200911,-1777.391004595,-1632.8097934501
O=CCOC12CN(C1)C2,1.0548,73.5,-0.2521,-0.0341,0.218,1505.7183,0.1462,30.502,-1696.4373235231,-1707.078621145,-1717.154533158,-1575.350676847
CC1COC2=C1C=CO2,2.0628,73.88,-0.1873,0.034,0.2213,1077.1853,0.137661,28.788,-1747.9784027471,-1758.359284134,-1767.842200142,-1632.178519396
CC1OC2CC(=O)OC12,3.5222,67.86,-0.2626,0.0073,0.2699,1036.1379,0.13644,28.878,-1708.4396881661,-1718.757191144,-1728.240107152,-1592.476024966
CC#CC12CC1C(C)C2,0.2918,95.61,-0.2158,0.049,0.2647,1671.9127,0.181223,35.881,-2064.14065478,-2076.6600868391,-2088.514986867,-1924.1277091551
CC(C)(C)c1cc[nH]n1,2.0247,84.17,-0.2393,0.0281,0.2674,1229.803,0.182784,35.754,-2013.078992432,-2025.8732734331,-2037.728173461,-1871.6761143721
COc1c[nH]cn1,2.5599,55.93,-0.1948,0.0329,0.2277,709.3547,0.103582,22.784,-1280.60154193,-1288.158005308,-1295.270192314,-1194.831101774
CC1=CC=CC2CC1O2,1.6568,83.91,-0.212,-0.0402,0.1717,1046.2938,0.161225,30.259,-1908.831549771,-1921.0071068981,-1931.676014916,-1779.3971508681
COc1c(c[nH]c1O)N,0.5571,71.69,-0.166,0.0664,0.2324,1151.9208,0.135523,35.024,-1641.714773669,-1650.773493593,-1660.256409601,-1526.3597941991
CC(OC=N)(C=O)C#C,1.3867,75.22,-0.2628,-0.0575,0.2054,1231.897,0.119171,34.968,-1599.053574304,-1607.0009757891,-1615.890895792,-1491.4226031151
c1c([nH]cn1)OCCO,2.7271,71.08,-0.206,0.0394,0.2454,1517.5258,0.137114,30.982,-1649.1300475221,-1658.8470243871,-1668.3293128861,-1534.00222631
N=C1NC(CC1=O)C=O,4.4494,68.85,-0.2446,-0.0696,0.175,1137.6163,0.112377,29.389,-1537.619815695,-1545.79312042,-1554.090044418,-1435.789537702
C1C2C3CC1CCC23,0.027,76.16,-0.2536,0.0804,0.334,765.7837,0.182552,25.89,-1955.074570508,-1969.0410383211,-1980.303569853,-1820.574291448
O=CC1=CC2OC1C2=O,3.3238,67.58,-0.2693,-0.0839,0.1854,1030.6351,0.088254,26.18,-1421.0694315801,-1428.157145735,-1435.268077723,-1331.543977568
C#Cc1cc(no1)CO,2.7122,76.1,-0.2476,-0.0433,0.2043,1359.5477,0.099612,29.91,-1470.942591882,-1478.1564353461,-1485.860363339,-1375.657232759
CC(O)C(C)N1CC1,2.5933,75.01,-0.2443,0.081,0.3253,1052.228,0.187459,34.513,-1884.4402749411,-1897.36131276,-1909.216840297,-1744.852152909
CC1CC(=N)NC(=O)N1,2.4329,75.88,-0.2533,0.004,0.2573,1208.64,0.150291,31.885,-1750.7212445861,-1761.484906463,-1771.560818476,-1627.9164782681
C1C2=CC3N=C1N1C3C21,1.369,73.34,-0.2167,-0.1117,0.105,685.2128,0.114848,23.739,-1499.8801694171,-1509.858817535,-1518.155741533,-1395.271909081
CC1(CCOCO1)C,1.8714,70.35,-0.2579,0.0785,0.3364,922.7884,0.177503,31.394,-1844.8965402881,-1857.660073348,-1868.92260488,-1710.9792170891
CN=C(C1=NCCO1)N,1.7846,78.66,-0.2333,-0.0229,0.2104,1363.4239,0.148377,32.535,-1715.950970896,-1726.221410699,-1736.297322712,-1594.126373636
CC1=NC(F)=COC1=N,1.296,70.79,-0.2272,-0.0733,0.1539,1106.7343,0.099984,28.55,-1448.49157488,-1456.1440471351,-1463.847975128,-1352.172080925
CC1(CO)CC1(O)C=O,2.0491,73.03,-0.2505,-0.0327,0.2178,1212.2759,0.155515,37.235,-1803.8875721201,-1814.3920727801,-1825.0609807981,-1675.8293004541
CC(=O)c1[nH]c(=O)[nH]n1,2.7382,67.39,-0.2413,-0.0707,0.1705,1225.0148,0.101332,29.099,-1446.512411494,-1453.7802207321,-1461.4841487251,-1350.7652057471
CC1N2CC2C1=O,2.0706,57.86,-0.242,-0.0232,0.2189,655.1656,0.1133,23.622,-1357.770088714,-1366.217614872,-1373.922797883,-1265.391978788
C1C2C3N=COC1C23,2.1381,63.09,-0.2379,0.0181,0.256,672.1438,0.122493,22.453,-1513.023972931,-1522.963087982,-1531.26001198,-1410.955241518
CC12OC1C1CCC1=C2,1.4542,81.8,-0.2329,0.0038,0.2367,1088.7074,0.159816,30.581,-1892.936119292,-1905.065868262,-1915.73477628,-1763.529958294
FC(F)(F)C1C2CC1O2,0.8922,54.32,-0.2567,0.0771,0.3338,1042.6401,0.097494,26.989,-1355.1596512741,-1363.0869724711,-1370.790900464,-1259.5630476871
CC1CC2(CC2C=O)O1,3.5708,78.59,-0.2354,-0.0195,0.2159,1350.4333,0.157038,33.178,-1851.8342797921,-1863.1055964501,-1873.7745044681,-1723.8563292781
CCCC1CC(=O)C1O,2.2453,79.27,-0.2492,-0.0263,0.2229,1518.2977,0.180355,36.456,-1993.497574087,-2005.8237333741,-2017.678633402,-1852.9713261001
C1C2OCC3CC=C1C23,1.1121,80.13,-0.2249,0.0094,0.2342,904.3839,0.162622,27.464,-1901.1276217781,-1913.898684946,-1924.567592964,-1771.129092284
OCC1(O)C2CCCC12,0.9491,77.49,-0.246,0.0647,0.3107,1185.0565,0.183313,34.598,-1980.3882835681,-1993.352619508,-2005.206892027,-1838.807192952
CC12C3C(CN13)C2(C)C,1.6562,84.9,-0.2302,0.0819,0.312,1039.8043,0.193466,35.235,-2069.0785231011,-2083.1008392151,-2095.548735248,-1920.1041214471
CC12CC3OCC3C1O2,2.8683,74.1,-0.2387,0.0816,0.3203,1041.4151,0.160086,29.973,-1849.9002970541,-1862.050126312,-1872.71903433,-1720.3165510091
COCCC1(CO1)C#C,1.0442,78.9,-0.2532,0.022,0.2751,1581.5303,0.155575,35.763,-1816.5701565191,-1827.1141902461,-1837.783098264,-1689.606260549
CC1=NC2CC=CC2O1,1.1796,77.15,-0.2406,0.0095,0.2501,1073.9373,0.149808,28.939,-1829.0230726241,-1840.3144695701,-1850.390381583,-1706.310550129
c1nc(nn1C=O)CN,3.3317,71.58,-0.2481,-0.0643,0.1838,1331.3448,0.114519,28.575,-1484.910942222,-1493.148252865,-1501.445176863,-1382.301298051
OCCC12OC3C1OC23,1.3567,67.95,-0.2454,0.0508,0.2962,1265.2668,0.133634,30.341,-1605.7472128071,-1615.7471962311,-1625.2294847301,-1490.3332474911
CC12C3OC1CC23CO,2.358,75.05,-0.2262,0.0631,0.2893,1122.5663,0.158301,32.569,-1816.336723171,-1827.8013126011,-1838.470220619,-1687.805937228
OC1CC=CC2NC12,1.7273,68.44,-0.2307,0.0093,0.24,845.008,0.144643,27.41,-1640.4189675841,-1651.2114948751,-1660.694410883,-1526.02031183
OC1CC1C1=CNC=C1,3.1659,78.32,-0.2124,0.0325,0.2449,1198.8968,0.149026,31.504,-1809.690147843,-1820.5567211961,-1830.632633209,-1687.7400487831
Cn1ncc(n1)C(=N)N,3.4268,75.77,-0.2328,-0.0197,0.2131,1259.8425,0.126415,30.622,-1542.944857069,-1551.781438807,-1560.67135881,-1434.05886788
CCC(C)N(C=N)C=O,2.0239,82.1,-0.2519,-0.0205,0.2314,1302.363,0.181467,37.068,-1963.5089189771,-1975.640550474,-1987.494822993,-1822.823911213
c1coc2c1[nH]nc2O,2.49,65.93,-0.2127,-0.0034,0.2093,968.831,0.09221,25.977,-1396.792363388,-1404.117903454,-1411.228835442,-1306.237167107
CN=C(N)NC=O,0.6445,59.34,-0.2264,-0.0086,0.2178,871.8481,0.113649,26.863,-1302.817243057,-1310.449007515,-1318.154190526,-1210.874624377
C1CC2N=COCOC12,1.6132,73.42,-0.2375,0.0213,0.2589,1030.8863,0.150285,28.35,-1743.246984887,-1754.6827089031,-1764.758620916,-1620.10901129
CC(C#N)C#CCC#C,3.6348,83.43,-0.2687,0.0118,0.2805,1867.3788,0.12134,34.823,-1694.689710958,-1702.56996898,-1711.459888983,-1589.032255574
c1cncnc1C2CC2,2.8417,81.84,-0.2465,-0.0318,0.2147,1203.6514,0.139156,27.676,-1767.896165916,-1778.4740851291,-1787.956373628,-1651.8433964381
CC12C=CC(C1O)C2=O,2.1525,73.28,-0.245,-0.0081,0.2369,972.465,0.135083,31.336,-1730.3761477881,-1740.4250769141,-1749.9079929221,-1614.4595477631
CC1=NC=C(F)C(=N)N1,2.2725,73.88,-0.216,-0.0369,0.1791,1142.2042,0.113714,29.13,-1529.371837399,-1537.8099509221,-1546.10687492,-1426.427730931
C1CC11CC2CCC2O1,1.3172,81.18,-0.2269,0.0808,0.3076,1073.6819,0.184087,31.318,-2028.6085851641,-2042.4156656911,-2054.270565719,-1886.3937104581
CC(C)(CCC#C)C=O,2.1959,85.69,-0.2494,-0.0233,0.2261,1620.0483,0.178018,39.383,-2028.3908395411,-2040.1742035431,-2052.029103571,-1888.7092186681
CC1CC=CC(O1)C=O,2.6494,77.98,-0.236,-0.0285,0.2074,1254.457,0.157948,32.717,-1873.5875067861,-1884.9196918171,-1895.5885998351,-1745.448286459
CC1CC(O)COCO1,2.6891,74.44,-0.2566,0.0741,0.3307,1170.4623,0.183374,34.207,-1936.8761819991,-1949.968529775,-1961.822802294,-1794.801869309
CC12CC1C1OCC=C21,1.7626,82.3,-0.2251,0.0052,0.2303,1087.0273,0.159872,30.487,-1879.234460277,-1891.305223401,-1901.974131419,-1749.9538010791
CC1OCC1C1CC1,1.7964,74.77,-0.2394,0.0876,0.327,1076.4107,0.177132,30.712,-1869.358096126,-1881.921453815,-1893.183985347,-1736.896593807
CC1=CCC=CC(O)C1,1.5913,85.44,-0.2306,0.0111,0.2417,1174.8843,0.183097,34.883,-2045.3015795821,-2058.3110961701,-2070.165996198,-1903.7242540201
CCC1(OC1C=O)C#C,2.9994,77.59,-0.2604,-0.0533,0.2072,1235.5581,0.131626,34.4,-1706.3845961911,-1715.455866295,-1724.938154794,-1591.980292856
NC1=CNN=C1C1CN1,3.5698,76.09,-0.1969,0.0185,0.2153,1175.5891,0.139105,30.826,-1631.872922513,-1641.769366952,-1651.25228296,-1516.071784144
CC1(O)C2CC11CCN21,2.1436,80.94,-0.2017,0.0694,0.2711,984.3614,0.169703,33.435,-1837.2735609561,-1849.922259869,-1861.184163892,-1701.04512211
OC1CC2C3C1C(=O)N23,4.2486,67.28,-0.2429,-0.0055,0.2374,940.5,0.125516,27.845,-1615.3870060651,-1625.1686163571,-1634.05853636,-1505.372755694
C#CCNC(=O)NC=O,6.0384,71.33,-0.2555,-0.0134,0.2421,1595.1003,0.110536,33.01,-1522.37448454,-1529.637273706,-1537.934197704,-1421.862602956
C1CN=C(OC1=O)C#N,4.6751,66.67,-0.3045,-0.0795,0.2251,1128.8255,0.089857,26.81,-1420.0905175401,-1426.974918779,-1434.085850767,-1330.426384039
C1C2C1C1CC2CO1,1.6248,69.26,-0.2412,0.0872,0.3284,713.6646,0.157876,24.544,-1753.541270032,-1766.0280716231,-1776.103983636,-1631.748675731
O=C1C2CN2C2CCC12,2.4353,74.54,-0.2334,-0.0269,0.2066,969.7323,0.149831,28.234,-1789.028159,-1800.647743153,-1810.723655166,-1665.80421667
CC12CC1CCCC2=O,3.1227,82.33,-0.2313,-0.0047,0.2266,1111.5643,0.183945,33.294,-2059.984662673,-2073.3499768641,-2085.204876892,-1917.8833670961
CCC1C2C3CC3(O)C12,1.2895,82.52,-0.2456,0.0773,0.3228,1212.9974,0.182141,34.396,-2009.1363533851,-2022.2556840481,-2034.110584076,-1867.5006694861
CC1(CO)CC1CC#N,4.5613,80.42,-0.2754,0.0378,0.3132,1601.3592,0.169281,36.524,-1926.7017510731,-1938.10547213,-1949.367376153,-1792.777525275
OC1CNC2=COC=C12,2.4405,71.22,-0.1932,0.019,0.2122,1055.6962,0.126973,28.458,-1628.526417016,-1638.1913106341,-1647.081230637,-1518.644571044
CCC#CC(C)(C)OC,0.9508,92.52,-0.2392,0.0527,0.2919,1853.6465,0.201375,41.703,-2145.624580957,-2158.6064871491,-2171.646751678,-1994.19850164
C1CC1(c2nnon2)N,2.0281,66.97,-0.2661,-0.0716,0.1945,1096.8548,0.112747,28.592,-1419.902892349,-1428.400619227,-1436.697543225,-1317.108133023
CC(C)(C)C1CO1,1.6774,66.77,-0.2615,0.0811,0.3426,799.3187,0.169606,30.942,-1730.8273267591,-1742.5416647711,-1753.211827807,-1606.3885270051
CC1OC(=N)OC2CC12,4.6475,73.48,-0.2406,0.0478,0.2884,1067.9663,0.148293,30.682,-1752.122472183,-1763.145295277,-1773.22120729,-1629.45889539
CC1C2CN2CC11CN1,2.4833,80.93,-0.2257,0.0659,0.2916,1067.992,0.184777,32.289,-1962.8431319281,-1976.50274784,-1988.357020359,-1819.993218114
CN1CCn2c1ccn2,3.5564,79.32,-0.1928,0.0391,0.232,1060.704,0.151397,28.679,-1762.840325903,-1774.123565232,-1784.199477245,-1639.650896568
CC#CC1(C)CC(=O)O1,4.6439,78.5,-0.2616,0.0126,0.2742,1452.3527,0.133069,33.661,-1744.2553918501,-1753.3523898231,-1762.8353058311,-1630.8632605321
C1CC1(CC(=O)N)C#N,1.6972,72.96,-0.2523,0.0118,0.2641,1184.533,0.135825,33.26,-1714.477579764,-1723.851309206,-1733.334225214,-1599.819135284
C(CC#N)CO,4.9959,50.66,-0.282,0.0354,0.3174,867.7431,0.107556,23.456,-1233.0589500541,-1240.173019587,-1247.285834102,-1150.483158217
Cn1cc(c(c1)N)C=O,5.1611,81.77,-0.1952,-0.0223,0.1729,1279.9353,0.136376,32.688,-1717.693563389,-1727.110590952,-1736.592879451,-1602.604020226
CC1=CC(=O)C(O)C1,3.7679,68.96,-0.2417,-0.0485,0.1932,984.6653,0.130106,28.657,-1613.6544537161,-1623.0162604871,-1631.906807999,-1506.794063579
O=C1C2CC3CC2C1O3,3.684,70.78,-0.2264,-0.0209,0.2055,885.7217,0.139166,25.965,-1745.7952989361,-1757.0032371851,-1766.485525684,-1628.7654979451
C1NC11C2C3OC1OC23,0.9267,66.16,-0.2358,0.0732,0.309,863.8723,0.126892,25.48,-1589.802836626,-1600.1994057381,-1609.089325741,-1479.066950905
C(CC#N)C#N,0.0004,47.69,-0.3397,-0.0013,0.3384,748.3461,0.073373,20.047,-1058.686749134,-1063.714351242,-1069.048177742,-995.36105089
O=CC12CNC(=O)C1N2,2.2729,66.94,-0.2585,-0.045,0.2134,1094.8253,0.113891,28.246,-1529.019177341,-1537.57275252,-1545.869676518,-1425.9727869061
CC1(C)NC1CO,2.4163,64.35,-0.2428,0.0719,0.3147,897.7886,0.159218,30.22,-1612.379355428,-1623.203885678,-1633.281052709,-1494.667452154
C1COC(O1)(C=O)C=O,3.3499,61.49,-0.246,-0.0586,0.1875,1019.0016,0.109849,29.556,-1508.6991809031,-1516.510412935,-1524.807336933,-1407.461271406
CC1(O)CN(C=N)C1=O,3.9777,73.74,-0.245,-0.0266,0.2184,1210.3895,0.134289,33.404,-1649.782029373,-1658.9875864031,-1668.4705024111,-1534.625970256
CC1CN1C1COC1C,2.747,82.95,-0.2292,0.0796,0.3087,1343.1592,0.193034,35.377,-2020.912814788,-2034.431241175,-2046.879137208,-1873.408039212
CC1(C)CC(C=O)C1O,3.0129,78.69,-0.2483,-0.0376,0.2107,1158.6025,0.180419,36.49,-1992.056813423,-2004.6484090171,-2016.5033090451,-1850.5729867021
CCC(C#CC)N1CC1,0.9949,92.3,-0.2295,0.0536,0.2831,1643.2485,0.191678,38.145,-2069.2341453331,-2081.9663029431,-2094.414198976,-1923.6081317031
c1cn(nn1)C2CCC2,4.7391,78.06,-0.2545,0.0021,0.2566,1254.5041,0.150474,28.174,-1747.027726612,-1758.3461064451,-1768.421390949,-1624.374189963
c1cc2n(c1)CC23CC3,2.0371,85.39,-0.1908,0.0529,0.2438,1118.0521,0.149812,29.049,-1842.439842553,-1853.8128156691,-1863.888727682,-1720.0272693601
CCC1C2COC1C2=O,2.8814,75.49,-0.2261,-0.0193,0.2068,1171.5061,0.159595,31.232,-1853.6553109101,-1865.3891017011,-1876.058009719,-1724.8804239661
CN1CC1(C#C)C#C,1.2761,75.36,-0.2348,0.0126,0.2475,941.1591,0.115236,31.613,-1508.994110133,-1517.0030075,-1525.300559007,-1409.197588809
CC1C2(O)CC1(O)C=C2,2.3082,75.47,-0.2304,0.0097,0.2401,1027.7075,0.157454,34.812,-1838.1257181781,-1849.5419894151,-1860.2108974331,-1708.966168217
CCC(=O)CC(O)C#N,4.2347,73.89,-0.2641,-0.0293,0.2348,1660.0844,0.14435,35.773,-1769.2076597261,-1778.688693207,-1788.76460522,-1649.119379869
CC12CC1C(C2)C#C,0.8585,78.44,-0.2452,0.0537,0.2988,1016.7473,0.152766,30.792,-1778.914596447,-1789.9468321761,-1800.023371698,-1659.0553573751
Cc1cncc(c1O)F,1.9758,71.04,-0.2492,-0.0141,0.2351,1082.2914,0.112883,29.277,-1585.5175776651,-1593.9726339311,-1602.26893042,-1482.7610963881
OCCCC12CC(C1)C2,1.4407,87.07,-0.2625,0.0804,0.3429,1749.4119,0.206238,35.146,-2132.059718904,-2146.6580882801,-2159.698980318,-1977.994964242
CCC(O)C1CCC1O,2.9484,81.66,-0.2415,0.0596,0.3011,1433.7047,0.204904,37.999,-2107.4456783791,-2121.5357654651,-2134.576657503,-1953.697188253
OC(C#C)C1=CN=CO1,1.6833,69.12,-0.25,-0.0147,0.2353,1145.9907,0.100421,29.282,-1487.7152799431,-1495.0596452791,-1502.763573272,-1392.3132041461
CC(=N)OC1CC1,2.1399,61.95,-0.261,0.0337,0.2946,866.8092,0.135873,27.037,-1496.827338132,-1506.327824392,-1515.218999413,-1392.217822778
NC1=C(F)OC=CC1=N,2.1351,70.64,-0.1984,-0.0255,0.1729,1039.6331,0.102057,28.831,-1447.062109378,-1454.843848487,-1462.54777648,-1350.349794789
CCCCCNC(=O)C,3.4729,88.69,-0.2396,0.0392,0.2788,2471.4379,0.215439,40.405,-2209.018677682,-2222.9393373381,-2236.573225381,-2050.994968739
CC1CC=CC=CC1,0.6115,83.71,-0.2092,-0.0197,0.1896,1023.4655,0.178786,30.349,-1953.2133788141,-1965.9951096351,-1977.257641167,-1821.9723815
CC(C=O)C(=O)C(N)=N,4.6282,71.59,-0.2522,-0.0676,0.1846,1328.8051,0.133274,35.08,-1660.9585921721,-1669.763170951,-1679.246086959,-1546.692340817
O=C1CC23CCC12CO3,1.9394,71.24,-0.2479,-0.0343,0.2136,938.8181,0.135369,29.015,-1697.4695758281,-1707.9307783671,-1717.413694375,-1581.3559379771
CCN(C)C(=N)C(=O)C,2.0526,82.5,-0.2185,-0.0405,0.1781,1387.9478,0.179748,38.498,-1950.985094355,-1962.596520891,-1974.451420919,-1811.583970005
CC(C=O)(C#N)C1CO1,2.1837,69.01,-0.2765,-0.0579,0.2186,1090.2877,0.121182,32.557,-1619.799649353,-1628.127321292,-1637.017241295,-1511.952187559
OC1=CC(OC=N)=CN1,4.1629,71.55,-0.1941,0.0236,0.2177,1443.3263,0.112539,31.064,-1525.6557291011,-1533.630740982,-1541.9276649801,-1423.420707803
CC1C2CC(C)(C)C12O,1.2377,85.47,-0.2397,0.0735,0.3132,1158.9764,0.203752,38.968,-2148.774048628,-2162.9695572261,-2176.010449264,-1993.8621568161
OC1CC2NC1C2=O,4.6195,60.45,-0.2421,-0.0114,0.2307,767.167,0.120131,25.784,-1458.568741911,-1467.731628329,-1476.029179836,-1357.192780434
CC1CC1(O)C(=O)C=O,0.5771,72.03,-0.2477,-0.1011,0.1466,1214.9401,0.132418,33.998,-1689.0948407141,-1698.3204780321,-1707.8033940401,-1574.270733858
O=CC1CCCC(=O)O1,3.0592,69.19,-0.2626,-0.0437,0.219,1250.6375,0.13538,30.227,-1719.2899462851,-1729.1098346261,-1738.5927506341,-1604.4037160381
C#CC1(CC1C#N)C#C,3.7199,80.38,-0.2609,-0.0122,0.2487,1153.6845,0.09796,32.646,-1555.6412466661,-1562.5356880491,-1570.238988533,-1460.7625133751
CC(C#C)C1=CON=C1,2.998,75.07,-0.2584,-0.0125,0.2459,1236.5085,0.123417,30.825,-1650.5789658031,-1659.5284991611,-1668.418419164,-1542.2345168811
COc1c(nco1)C#N,6.9245,68.59,-0.2399,-0.0194,0.2205,1134.2705,0.089686,27.361,-1407.7135300241,-1414.305512069,-1421.416444057,-1318.678160541
CC1C2C=CNC(=O)C12,3.1312,77.75,-0.2107,-0.001,0.2096,1011.4121,0.1499,30.671,-1828.8228972531,-1839.8940385401,-1849.969950553,-1706.1724981491
CC12CC1CN(C2)C=O,4.2277,80.67,-0.2381,0.0297,0.2677,1251.9459,0.17216,32.322,-1946.514720239,-1958.9745389431,-1970.236442966,-1811.094512985
C(C(C=O)(C#N)C#N)O,2.303,63.76,-0.3017,-0.088,0.2137,1077.9531,0.086276,31.608,-1391.8814779541,-1397.516508774,-1404.627440762,-1303.81937493
O=C1CN2C3CCC1C23,2.5904,73.52,-0.2308,-0.0202,0.2106,927.9167,0.150679,27.429,-1808.20483404,-1819.9919630961,-1830.067875109,-1684.894295468
N1C2C1C1N=COC21,3.0017,59.58,-0.2384,0.0262,0.2647,664.1265,0.110295,21.896,-1385.242432734,-1394.286092442,-1401.990647944,-1289.633278967
CCNC(=O)C(C)C#N,1.1177,78.08,-0.2634,0.0129,0.2763,1474.5022,0.158057,36.081,-1851.4759721531,-1861.829870653,-1872.498778671,-1724.954470028
c1nc(c2n1CCC2)N,3.5612,79.35,-0.1759,0.042,0.218,1107.3737,0.152227,29.428,-1783.8957628891,-1795.1200163721,-1805.195928385,-1660.7377090041
O=C1OC23CN(CC2)C13,3.3818,68.96,-0.2492,-0.022,0.2272,943.5241,0.125617,26.821,-1553.466300472,-1563.560410246,-1572.44970274,-1443.052954377
OC1C(CC1=O)OC=N,1.7872,68.51,-0.2592,-0.0452,0.2141,1381.4649,0.12147,32.113,-1567.9460706471,-1576.3377485041,-1585.2276685071,-1460.124964231
O=C1OCCC2CC1N2,4.7521,71.17,-0.237,0.0078,0.2448,989.5234,0.150909,28.604,-1754.3319313721,-1765.8147185631,-1775.890630576,-1631.035197998
Cc1c(cnn1C)C=O,5.4884,79.62,-0.2425,-0.0345,0.208,1244.0555,0.135789,31.395,-1717.89373876,-1727.332101629,-1736.814390128,-1602.962955374
COC(C#N)C1(N)CC1,4.2299,76.59,-0.2363,0.0226,0.2589,1236.712,0.157552,36.021,-1798.633439263,-1809.2439889441,-1819.912269453,-1670.721377194
OC1C2C3CCC2(O)C13,2.1475,74.63,-0.2467,0.0749,0.3216,1033.7569,0.160431,31.31,-1837.232145362,-1849.3311463911,-1859.9994269,-1707.4852469771
c1cc(=O)nn[nH]c1=O,2.2046,66.19,-0.2607,-0.1049,0.1558,1005.9959,0.077778,25.975,-1268.857710995,-1275.047459771,-1281.565395754,-1185.378933707
CC12CC3C(CC1)OC23,1.5657,80.33,-0.2284,0.0869,0.3154,966.589,0.185081,30.618,-2028.4128023561,-2042.5618752881,-2054.416775316,-1885.1983058131
CC1COC2C=CCC12,1.6715,81.89,-0.2413,0.0211,0.2624,1086.0806,0.185313,31.242,-2052.5894691081,-2066.306815848,-2078.161715876,-1910.493193603
CC1NC1CC#C,1.735,66.96,-0.2443,0.0584,0.3027,956.9746,0.13545,28.362,-1515.881021408,-1525.175057207,-1534.066232228,-1411.712017372
CNc1cc(on1)N,3.2931,65.44,-0.2014,0.0307,0.2321,1043.093,0.119888,28.712,-1422.651381769,-1431.053727279,-1439.351278786,-1321.887241567
O=CC(=O)C1CCOC1,0.9214,68.95,-0.2552,-0.1008,0.1544,1228.7992,0.135431,30.106,-1697.1225633511,-1706.802517185,-1716.285433193,-1582.7326927231
O=C1CC2(C1)OC2C#N,2.7697,67.53,-0.2653,-0.0487,0.2166,1233.7307,0.098465,29.071,-1493.5799790571,-1501.029138396,-1508.733066389,-1398.07122673
CC1C2C3OC1C23O,0.871,63.62,-0.2282,0.0676,0.2958,822.7974,0.13009,27.265,-1538.8779712401,-1548.778180733,-1557.668100736,-1431.0888677831
c1coc2c1OC(=O)C2,3.1692,64.21,-0.2233,-0.0197,0.2036,1027.0687,0.090904,24.661,-1465.3734495071,-1472.916107687,-1480.027039675,-1375.1520880141
COC(=O)N(C=O)C=O,5.3836,61.73,-0.2621,-0.045,0.2172,1276.2638,0.097931,30.819,-1440.555468557,-1446.981160717,-1454.68508871,-1346.540815159
OCC1(O)C2CC1OC2,1.9372,69.98,-0.2501,0.0706,0.3207,1051.4405,0.16081,31.336,-1791.3022516161,-1803.3579545241,-1814.026235033,-1661.561000812
ON=C1C=CN2CC12,1.036,69.44,-0.2131,-0.0352,0.1778,879.0062,0.108369,25.224,-1375.081807006,-1383.45026703,-1391.154195023,-1280.199308661
N=C1OCOC2CC1C2,2.186,72.77,-0.2604,0.0143,0.2747,978.7729,0.150691,28.493,-1745.1263743421,-1756.688227667,-1766.763512171,-1621.699119096
c1c(c([nH]n1)N)C#N,5.1793,63.36,-0.2311,-0.0011,0.23,861.0743,0.086911,25.157,-1265.633569753,-1271.994628486,-1278.512564469,-1184.105717946
OCC1CN2C3CC1C23,2.6605,77.25,-0.2316,0.0743,0.3059,1136.6351,0.173333,30.485,-1897.5796858921,-1910.565357138,-1921.827261161,-1761.472983792
CC1OC2CCC(O)C12,2.2552,77.47,-0.2383,0.0638,0.3021,1073.5799,0.183728,33.203,-1986.4073498961,-1999.7927443751,-2011.647644403,-1843.9722195311
CC(C)(C)OC(C)(C)C,0.9315,92.61,-0.2406,0.0715,0.3121,1409.7215,0.24738,45.934,-2421.284264585,-2437.889407743,-2453.302283801,-2240.7850657891
CCn1cnc(n1)C#C,3.5219,81.38,-0.2403,-0.0147,0.2256,1341.1122,0.124799,30.503,-1627.027298015,-1635.969301265,-1644.859221268,-1518.274340734
CC1(O)CCC1(C)CO,1.3888,81.23,-0.2476,0.0718,0.3194,1211.3879,0.203172,40.309,-2106.5106899691,-2120.3924440671,-2133.432708596,-1951.7632055151
CC1N=COC1CCO,0.6313,75.23,-0.2487,0.0209,0.2696,1450.1453,0.170987,34.017,-1883.1294086401,-1894.961718344,-1906.222994858,-1748.959826823
N=C1OCCOCC=C1,1.3997,76.87,-0.2484,-0.0478,0.2006,1073.2492,0.149505,30.286,-1742.6132007971,-1753.6542216521,-1763.730133665,-1619.910718446
O=CC1=NC2CC2CN1,2.9755,77.49,-0.2215,-0.0605,0.161,1138.3161,0.138323,28.927,-1698.5037106601,-1708.889612119,-1718.372528127,-1582.153501916
C1CC1C2(COC2)C#N,2.9121,75.48,-0.269,0.0193,0.2883,1135.294,0.147865,31.19,-1784.454873408,-1795.113113773,-1805.189025786,-1662.74197275
C1CCCC#CCCC1,0.8465,91.54,-0.2394,0.0474,0.2867,1266.7237,0.208539,35.008,-2205.5604755831,-2220.4374589551,-2233.478350993,-2050.5481823311
N=C1OCC11CCCO1,2.8093,72.77,-0.254,0.0193,0.2734,1090.0017,0.14919,29.543,-1752.3063323201,-1763.3793561341,-1773.455268147,-1629.958392554
CCC1(CO1)C(O)CO,2.6021,74.12,-0.2546,0.0738,0.3284,1397.5006,0.181018,36.981,-1921.2599930251,-1933.739264508,-1945.5941645361,-1779.929906009
CCC(C1CC1)C(C)=O,2.4794,86.19,-0.236,-0.008,0.228,1407.3203,0.203363,38.554,-2173.6334451721,-2187.3721272181,-2200.413019256,-2020.5162291001
C#CCC(C=O)C=O,1.6385,64.71,-0.2622,-0.056,0.2061,1087.3441,0.102725,29.664,-1448.354150409,-1455.296282476,-1463.000837978,-1356.2753622761
CC#CC1CCCO1,1.7284,75.79,-0.2415,0.0489,0.2904,1186.2095,0.153791,29.903,-1752.223501132,-1762.7405519721,-1772.817091494,-1634.5392082541
OC1C(=O)NC2CC12O,2.5723,64.41,-0.2506,0.0071,0.2577,1003.7777,0.124604,30.973,-1584.6967958931,-1593.944396026,-1602.834316029,-1474.8689156951
CC12COC1C=CC2=O,1.9964,73.46,-0.2449,-0.0576,0.1872,972.0746,0.136382,29.429,-1746.2395753081,-1756.496837422,-1765.97975343,-1630.294737378
FC1=CON=NC1=N,1.4673,55.97,-0.2564,-0.0917,0.1647,767.0525,0.058769,22.923,-1004.997706603,-1009.929927343,-1015.262498825,-936.555299973
C#Cc1nc2n(n1)CC2,3.9199,79.63,-0.2367,-0.0146,0.2221,1178.4633,0.102254,26.91,-1472.614903367,-1480.485748754,-1488.189676747,-1376.266543998
CCC1(CC1)CC#N,3.8915,75.05,-0.2893,0.0332,0.3224,1063.1287,0.164975,32.142,-1835.145050428,-1846.5450064311,-1857.213914449,-1709.322593329
CN1C2C3CC2(C3)C1=O,3.3092,79.54,-0.2373,0.0176,0.2549,1051.2728,0.148265,29.525,-1739.4944810671,-1750.6999092801,-1760.775193784,-1616.781331063
C#CC1CN1C1CCC1,0.8085,86.51,-0.228,0.0345,0.2625,1317.775,0.17009,33.785,-1928.47320898,-1940.6751214851,-1951.937025508,-1793.902021403
CC12CN3C4CN1C4C23,0.2713,77.78,-0.1965,0.0612,0.2576,873.7105,0.161582,27.949,-1798.253796318,-1811.0499598461,-1821.718867864,-1667.6848611431
O=C1OC2CN3CC3C12,2.8845,66.8,-0.2434,0.0038,0.2472,926.7696,0.126787,26.096,-1625.88836918,-1635.971811301,-1644.861731304,-1515.63503788
C1OC23CCC=C2CC13,1.8385,82.34,-0.2278,0.0101,0.2379,1018.5837,0.161038,29.031,-1889.261426588,-1901.617706307,-1912.286614325,-1759.854638081
CNC(CO)C(N)C#N,4.9412,76.15,-0.2389,0.0317,0.2707,1361.6507,0.17053,37.896,-1818.5932455351,-1829.644934043,-1840.906838066,-1684.360285309
OCC(O)C1=CON=C1,3.22,65.81,-0.2551,-0.0125,0.2426,1229.5278,0.124228,30.713,-1559.6554217391,-1568.586757336,-1577.476677339,-1450.748724753
Cc1cn[nH]c1CC#N,3.7724,75.15,-0.242,0.0109,0.253,1253.4458,0.125525,30.256,-1655.015454433,-1663.7924228161,-1672.682342819,-1547.2552163901
CCC(O)C1CNC1=O,2.496,75.69,-0.2513,0.0256,0.2768,1321.078,0.170531,35.14,-1891.9697554321,-1903.721743984,-1914.983648007,-1757.268045983
c1c[nH]c2c1[nH]cn2,1.8271,65.63,-0.1859,0.0229,0.2088,734.6853,0.100279,22.857,-1383.01101073,-1390.986022611,-1398.097582108,-1294.104280592
c1c([nH]nc1O)C=O,1.2553,60.83,-0.2397,-0.0676,0.1722,970.5012,0.085275,24.399,-1260.664953491,-1267.143983916,-1273.662547408,-1179.1691046431
OCCCOC=N,4.7059,60.46,-0.2605,0.0222,0.2827,1360.9697,0.135215,28.327,-1441.459081517,-1450.196516833,-1459.087691854,-1338.4704219101
N=C1OCCCC2NC12,2.9661,77.75,-0.2478,0.0114,0.2592,1079.3495,0.162523,30.252,-1806.488596925,-1818.521082,-1829.189990018,-1676.968229289
CC1(O)CC2COC12C,1.8798,77.96,-0.2399,0.0728,0.3127,1057.3558,0.180446,35.987,-1972.6077994771,-1985.459811306,-1997.3147113341,-1830.6332607181
CCC1(C=O)C2COC12,2.1476,76.47,-0.2422,-0.0268,0.2154,1139.2337,0.157446,32.766,-1840.340197439,-1851.639124493,-1862.3074050021,-1712.147011338
OC1C=CC2COCC12,2.331,75.08,-0.2486,0.0103,0.259,975.0272,0.162763,29.192,-1869.7151487471,-1882.0827236281,-1892.751631646,-1740.022216136
c1coc(=O)n1CC=O,3.5033,63.84,-0.2285,-0.0467,0.1818,1220.9803,0.100097,27.944,-1481.700606178,-1489.140980391,-1496.844908384,-1386.360026263
c1cc(c(nc1)N)F,1.0325,64.36,-0.214,-0.0149,0.1991,816.7641,0.09749,24.886,-1373.999353981,-1381.567112521,-1388.678672018,-1285.752135802
CCCN=COC1CC1,2.8157,87.76,-0.2418,0.0278,0.2696,2109.4112,0.192143,36.89,-2038.76419082,-2051.7981802591,-2064.246076292,-1892.336848197
CC1N(C)C(=O)C1(C)C,3.5855,84.06,-0.2349,0.0425,0.2775,1220.1281,0.191884,38.496,-2077.578132506,-2090.430144335,-2102.878040368,-1930.090299673
Cc1cc(ncc1O)F,4.5433,71.04,-0.228,-0.0273,0.2007,1157.6863,0.112355,29.669,-1588.552211189,-1596.95392919,-1605.250225679,-1485.8158102001
NC1C(O)C1(CO)C#N,6.1217,69.49,-0.2613,0.0233,0.2846,1134.2835,0.136126,33.962,-1625.412717358,-1634.777661674,-1644.260577682,-1509.855052481
CC(O)C1C(O)C1CO,3.1637,74.91,-0.2477,0.0561,0.3038,1335.2357,0.181085,37.892,-1918.2102992851,-1930.498180523,-1942.353080551,-1777.102977964
c1cc([nH]c1CC#N)O,3.7177,72.97,-0.1956,0.0277,0.2233,1300.5759,0.11339,30.648,-1594.7557651631,-1602.8236483761,-1611.120572374,-1492.851441108
CCCOCC(=N)OC,2.0141,80.14,-0.2496,0.0227,0.2722,1556.9616,0.192054,37.916,-1995.4830125631,-2008.166224471,-2020.6141205041,-1849.25019773
OC1CCC2(OC12)C#N,3.221,69.2,-0.2753,-0.0019,0.2734,1148.9163,0.124819,29.856,-1626.439322082,-1635.722062719,-1644.611355213,-1517.043168076
CCC1(OC)OCC=C1,2.1377,80.0,-0.2487,0.008,0.2567,1158.9512,0.180853,35.465,-1990.8206206931,-2003.452376863,-2015.307276891,-1849.523164145
CC1CCC2(CCO2)C1,1.5621,85.3,-0.2356,0.0764,0.3119,1306.9114,0.206793,34.348,-2168.781545584,-2183.6296635421,-2196.669928071,-2014.4042914401
C1C2COCCC=CC12,1.1495,84.35,-0.2229,0.015,0.2379,1104.4995,0.185232,31.927,-2022.0730789291,-2035.735204877,-2047.590104905,-1879.735839968
N#CC#CC1OC2CC12,5.3358,80.29,-0.2621,-0.0569,0.2052,1492.5307,0.100702,28.064,-1508.4688851,-1516.088726887,-1523.792027371,-1413.072456884
Cc1c(c(c[nH]1)O)OC,2.2318,75.81,-0.1836,0.0478,0.2314,1181.3821,0.146351,35.006,-1762.2247395741,-1772.0753758561,-1782.151287869,-1641.0320438771
CCC(C#N)C#CC#C,3.7035,91.92,-0.2604,-0.0325,0.2279,1756.6388,0.121767,34.686,-1702.97157474,-1711.017495138,-1719.907415141,-1595.930462011
CC1(C=CC(=O)N1C)C,4.2214,81.69,-0.233,-0.024,0.2091,1110.5881,0.170246,35.111,-1963.138688667,-1975.067634757,-1986.32953878,-1827.935599527
CC1=C(C(=O)CC1)C=O,4.4731,78.77,-0.2382,-0.0749,0.1633,1191.8723,0.134601,31.523,-1777.0904277841,-1786.629192093,-1796.1121081011,-1662.378645039
CC1CCC2(CN12)C#C,1.7477,86.17,-0.2323,0.0409,0.2732,1224.418,0.170874,34.034,-1951.3584622101,-1963.7410973071,-1975.00300133,-1815.9012319251
CC1CCC(=CC1)C#C,0.9688,94.85,-0.2224,-0.0096,0.2128,1466.265,0.182588,35.325,-2090.8204549331,-2103.7866734,-2115.640945919,-1949.4458147781
CC1CC(C#N)C(=O)C1,5.8346,76.98,-0.2615,-0.0386,0.2229,1295.4742,0.147447,32.198,-1835.4763751801,-1846.0022111461,-1856.078123159,-1713.8557183451
CN(CC#N)C(=N)C#N,3.3429,73.79,-0.2658,-0.0604,0.2054,1269.6141,0.1121,32.019,-1526.254372687,-1533.6533313061,-1541.950255304,-1425.09803936
OC1C(O)C2C1CC2=O,3.1385,68.0,-0.2397,-0.0204,0.2193,1007.5865,0.135139,31.136,-1674.3326914891,-1684.3245172961,-1693.807433304,-1558.721060838
CCC(C)CCC(N)=O,3.3292,86.88,-0.2431,0.0357,0.2788,2058.5932,0.215249,41.376,-2209.2376783231,-2223.1959885191,-2236.829876562,-2050.4251905671
CC1=NC2CC(O1)C=C2,1.5437,75.79,-0.2369,-0.0019,0.2351,962.7487,0.150308,28.698,-1816.049324049,-1827.6055297931,-1837.681441806,-1692.7576107471
CC1=CC(=O)C2NC12C,4.6231,79.49,-0.2276,-0.0485,0.1791,1116.4137,0.147157,32.307,-1809.3406253301,-1820.0120433841,-1830.087955397,-1687.016530906
CCCC1OC(=N)C1N,1.6372,80.89,-0.2463,0.0222,0.2685,1555.1441,0.18255,36.101,-1940.8464314421,-1953.247891809,-1965.1027918371,-1799.93426542
C1CC1C12CC1COC2,1.6206,82.1,-0.2427,0.0876,0.3303,1192.9337,0.184334,31.758,-2023.363864942,-2037.0008905301,-2048.855790558,-1881.3460280621
CN1CC2OC(=O)CC12,4.7466,72.61,-0.2289,0.0164,0.2453,1133.4794,0.148454,29.628,-1764.6262165171,-1775.728105745,-1785.804017758,-1641.938794382
CC12[NH2+]CC1C2C([O-])=O,6.6605,72.38,-0.238,0.0247,0.2627,1107.7759,0.148448,30.982,-1749.1499620501,-1760.0786587941,-1770.1545708071,-1626.4920328381
O=C1CC2NC12CC#N,1.2823,70.11,-0.2535,-0.0332,0.2203,1152.3427,0.112223,29.237,-1553.771897355,-1562.0531336281,-1570.350057626,-1451.580174178
NC1(C#N)C2CC1OC2,3.7719,71.95,-0.2552,0.0196,0.2747,963.027,0.138064,29.871,-1675.738939158,-1686.1160554911,-1695.59834399,-1559.105096346
CC1NC1C1CO1,2.6024,61.29,-0.2467,0.0728,0.3195,851.6809,0.13652,26.014,-1468.566842808,-1478.268759457,-1487.159934478,-1363.7653097
CC12C3C4C1C(=O)C2N34,3.45,71.17,-0.2322,-0.0238,0.2083,895.4523,0.124591,27.337,-1628.8947647991,-1638.8257222331,-1647.715014727,-1518.8968296621
CN=COc1ccno1,0.7675,75.32,-0.2423,-0.0204,0.2219,1521.2141,0.111674,28.927,-1502.4404061371,-1510.556607543,-1518.852904032,-1400.737512471
CC12CC1C1CC1(C)O2,1.0568,81.94,-0.2138,0.09,0.3038,1089.3532,0.181867,34.124,-2030.557000609,-2043.9191772551,-2055.774077283,-1888.2072114681
CCNC(=O)N,3.5648,50.96,-0.2427,0.0598,0.3025,719.1944,0.120088,25.169,-1268.131683082,-1276.016333667,-1283.722144187,-1178.965791727
C1C2C=CC3C4CC23C14,0.5027,88.94,-0.2098,-0.0312,0.1786,990.1641,0.161866,29.973,-1959.0209746091,-1971.3502714411,-1982.019179459,-1829.668779385
COCC(=O)CC(=O)N,2.6334,71.49,-0.2478,-0.032,0.2157,1727.1008,0.144903,35.011,-1722.5749559001,-1732.22604432,-1742.301956333,-1602.135898512
N=C1CCCCCCO1,3.2312,83.15,-0.2471,0.0318,0.2789,1185.3561,0.197222,33.424,-2064.98779193,-2079.190203127,-2091.63809916,-1916.206663048
O=CC(=O)C12CC(C1)N2,1.7535,70.39,-0.2488,-0.1035,0.1452,1062.7806,0.12371,28.933,-1585.6989277661,-1594.947782917,-1603.83770292,-1476.8179586491
CC1(CC2OC12)C1CO1,1.7075,74.06,-0.2523,0.0793,0.3316,1102.4111,0.157893,31.931,-1820.9859373521,-1832.683332621,-1843.35161313,-1692.007109983
O=CC1OC2(CC12)C#N,4.5233,68.56,-0.2706,-0.0551,0.2154,1143.1511,0.099349,28.181,-1477.6726259071,-1485.209008997,-1492.91293699,-1381.904084854
OC1C2COC12CC=O,3.2932,68.86,-0.2451,-0.0292,0.2159,1228.1108,0.133754,31.436,-1656.678353283,-1666.332579248,-1675.815495256,-1541.942097687
CC(O)C1C(C=O)N1C,2.6536,77.49,-0.2322,-0.0408,0.1914,1201.556,0.167946,36.772,-1857.1047278831,-1868.4915061971,-1879.75341022,-1722.5460904861
OC1C2C3CC1OC23,0.7266,61.87,-0.2286,0.0685,0.2971,708.0457,0.13334,24.429,-1579.7225320501,-1590.267820795,-1599.158368307,-1471.2776816881
O=CCC1COC1C#N,2.9665,69.63,-0.2678,-0.0428,0.225,1358.3062,0.122749,30.335,-1618.8891337941,-1627.503577346,-1636.393497349,-1511.412529819
CC1(C)OC1CC=O,3.31,69.8,-0.2489,-0.0246,0.2243,1259.3278,0.149929,32.504,-1711.7297178531,-1721.892226108,-1731.96876563,-1593.154989704
NC=[NH+]C1=COC([O-])=C1,14.1129,98.54,-0.133,-0.0621,0.0709,1468.7271,0.111447,32.179,-1503.73119215,-1511.6974189051,-1519.993715394,-1401.174258735
C1C=CC=CCOCO1,2.2593,79.16,-0.2397,-0.0238,0.2159,1090.9001,0.160998,30.942,-1848.7193251161,-1860.6012080311,-1871.270116049,-1719.5196145791
CC1CC=CC(O)C1C,1.6463,86.18,-0.2409,0.0156,0.2565,1230.477,0.206249,37.112,-2177.1136100861,-2191.6404434361,-2204.681335474,-2022.0743339471
CC1CC2(C)CC3C1C23,0.275,88.08,-0.2472,0.0892,0.3364,1101.5811,0.207374,34.04,-2211.4703553451,-2226.7363942971,-2239.776658826,-2055.839338219
CC12CC3CC1(C#N)N23,4.7154,77.6,-0.2644,0.0025,0.2669,1017.5857,0.136825,29.674,-1719.3031239741,-1729.6068217541,-1739.089737762,-1603.0815545751
CC1C2C3C4CC1C4N23,1.7108,79.75,-0.2231,0.0757,0.2987,925.1023,0.174386,28.488,-1948.1964443591,-1961.7656989751,-1973.027602998,-1811.4659983131
CN=C(CC#N)OC,3.5126,67.93,-0.2636,0.0022,0.2658,1088.4273,0.128857,30.842,-1547.173012711,-1555.6425016841,-1564.533049196,-1441.724517824
COC1CCC11COC1,2.918,78.99,-0.2385,0.0709,0.3095,1262.2604,0.181828,33.388,-1957.9906048311,-1970.9066225781,-1982.761522606,-1816.83308279
CCC1CCC(O)CO1,1.8115,81.73,-0.2453,0.076,0.3213,1378.2459,0.206705,36.07,-2124.5522012281,-2139.1518256221,-2152.1927176601,-1969.583206097
N=C1NC(=O)ON=C1,3.5832,56.77,-0.2862,-0.083,0.2032,804.1846,0.073601,22.735,-1133.391695584,-1139.290907693,-1145.21647518,-1058.08685053
N#CC12CCNC1CN2,4.4822,75.67,-0.244,0.0214,0.2654,1040.623,0.151198,29.802,-1748.492960127,-1759.726626245,-1769.801910749,-1625.359379093
CCC(=O)C1C2CN1C2,1.5757,79.83,-0.2399,-0.0201,0.2198,1321.3198,0.170506,32.333,-1885.7605538771,-1898.0264723,-1909.288376323,-1751.2791000871
c1[nH]c2c(n1)CC(=O)N2,4.7735,68.77,-0.1976,0.0046,0.2022,1047.7743,0.103901,26.659,-1491.2989838421,-1499.383182289,-1507.087110282,-1394.239029267
CNc1ncn(n1)C=O,3.0087,74.93,-0.2217,-0.0494,0.1723,1338.8436,0.113926,28.915,-1489.385708901,-1497.509440415,-1505.806364413,-1386.727119028
CC12OC3CCC1(O)C23,0.725,74.29,-0.2125,0.0665,0.279,991.5529,0.159333,31.888,-1844.0368529581,-1855.9513663411,-1866.620274359,-1714.4625195481
c1cnc(cn1)C(=O)N,3.6815,71.56,-0.2475,-0.0693,0.1782,1114.7585,0.103718,27.28,-1506.212990245,-1514.04744011,-1521.751368103,-1409.62366742
CCC(N1CC1)C(N)=O,3.01,79.72,-0.2191,0.0232,0.2424,1261.2761,0.181322,37.235,-1941.6647031781,-1953.8088848551,-1965.663784883,-1801.022366026
O=C1CCOC2CC2C1,1.7995,75.65,-0.2369,-0.0134,0.2235,1099.0373,0.160762,30.542,-1866.090656763,-1878.0961589511,-1888.765066969,-1736.876513519
CCC12COC1C2C#C,2.1778,81.96,-0.2296,0.0478,0.2774,1205.2104,0.157243,34.074,-1865.358981269,-1876.5493492661,-1887.218257284,-1737.3998560251
C#CC#CC1OC1C#N,3.3705,82.49,-0.2639,-0.0513,0.2125,1467.06,0.075019,29.759,-1376.3569052941,-1381.7296373521,-1388.247573335,-1294.8880393331
CC12COC1=NCCN2,3.765,75.45,-0.2235,0.0196,0.2431,1007.5732,0.161714,30.968,-1804.237094633,-1816.210593862,-1826.87950188,-1674.406110042
CC1CCOCO1,1.816,60.29,-0.2584,0.0927,0.351,749.913,0.14995,25.304,-1567.852571806,-1578.812016491,-1588.296187517,-1455.55732622
O=CC12COC1C(=O)O2,1.4986,59.46,-0.2795,-0.0695,0.21,1017.7475,0.087672,26.434,-1378.3781117831,-1385.3020460891,-1392.4129780771,-1288.785514308
CC(C)Nc1ccon1,3.3396,78.59,-0.2168,0.0047,0.2215,1421.8723,0.159294,33.192,-1813.449554262,-1824.7196159021,-1835.3885239201,-1685.150946649
NC1C(=N)OCC11CN1,0.5683,73.01,-0.2469,0.0198,0.2667,1082.4006,0.150287,31.279,-1692.430678558,-1703.289721803,-1713.365633816,-1569.495390368
N#CC12CN3CC3C1O2,3.3792,69.52,-0.2513,-0.0084,0.2428,1022.4651,0.113908,26.95,-1540.98012639,-1549.981115486,-1558.278039484,-1437.476281894
CC(NC=O)C#CC#C,3.1675,90.05,-0.2484,-0.0265,0.2219,1798.1709,0.121559,34.818,-1658.910402796,-1666.87725706,-1675.767177063,-1552.227597706
CC12CC1(O)CCCC2,1.2596,85.12,-0.2429,0.082,0.3249,1153.5234,0.206684,36.241,-2170.547983419,-2185.3597058551,-2198.400597893,-2015.145379569
CC1(C)C(CO)C1C=O,3.2421,81.25,-0.246,-0.0215,0.2245,1378.4394,0.179572,38.044,-1985.007377317,-1997.086298058,-2008.941198086,-1844.3995531601
C1C=Cc2n1nc(n2)O,3.6438,70.08,-0.2182,-0.0408,0.1774,1036.9968,0.104442,25.383,-1475.397278273,-1483.75758068,-1491.461508673,-1378.010391509
C1CNc2c1nc([nH]2)O,1.8604,71.26,-0.1714,0.0601,0.2315,1133.8881,0.128119,28.611,-1594.418165321,-1604.00085526,-1612.890775263,-1484.1842868001
CC(C)C1C2COC12,1.5404,74.31,-0.2318,0.0782,0.31,1019.0736,0.176498,31.223,-1862.3174451461,-1874.9159433391,-1886.177847362,-1729.3620932441
NC(C#C)C#CC(N)=O,3.11,78.17,-0.2518,-0.0262,0.2256,1719.5983,0.110217,35.542,-1532.4027058691,-1539.20427592,-1547.501199918,-1433.0065352871
O=CC12CCOC1CO2,1.8866,68.28,-0.2525,-0.0395,0.213,1007.3724,0.135941,28.849,-1681.6099133621,-1691.8690580031,-1701.3519740111,-1565.6650754321
OC1C2C3CC2C1(O)C3,1.3203,74.11,-0.248,0.0742,0.3222,959.0105,0.160794,30.836,-1839.9354541341,-1852.1850573231,-1862.853965341,-1710.004695612
CCN(C)c1ncon1,1.78,74.75,-0.2154,-0.0081,0.2073,1229.9897,0.147962,31.679,-1702.815324999,-1713.167968481,-1723.243880494,-1580.951194672
OC1CC(C1)C#CC#N,4.8844,84.97,-0.2724,-0.0374,0.235,1738.4846,0.123942,31.664,-1660.2237791331,-1668.925446436,-1677.81473893,-1552.3223515651
CC1C2CC(C1O)C2=O,3.0455,74.81,-0.2363,-0.0043,0.2321,1066.157,0.159718,32.158,-1863.5354401151,-1875.2478956001,-1885.916803618,-1734.3984804781
CC1CC(=O)NC=C1,3.0307,71.19,-0.217,-0.0037,0.2133,973.64,0.143805,28.565,-1687.3647984011,-1697.792742963,-1707.27628648,-1573.474424937
Cc1cccc(n1)OC,0.593,83.68,-0.2223,-0.0137,0.2086,1239.8556,0.148487,31.404,-1847.0840366621,-1857.7234517571,-1867.79936377,-1725.1885308851
OC1CC2(CC2)C11CC1,1.3596,82.81,-0.2494,0.0783,0.3277,1156.6424,0.181934,34.611,-2011.810169234,-2024.9960158511,-2036.850915879,-1870.042080936
C1CN1C1C2C3NC3C12,2.2496,79.14,-0.2054,0.0682,0.2737,1056.5603,0.15988,30.104,-1774.812570114,-1787.0157376371,-1797.684645655,-1645.2514143931
CC1C(O)C1C(=O)C#C,3.3249,79.64,-0.2473,-0.0669,0.1804,1230.085,0.133155,34.099,-1715.4546112771,-1724.775629963,-1734.257918462,-1600.695137848
CC(=O)C(C#N)C(N)=O,3.7088,67.62,-0.2704,-0.0594,0.211,1152.8076,0.110461,33.101,-1553.6896936761,-1561.0120961971,-1569.309020195,-1452.7931490751
O=C1C2CCC11CCC21,2.8531,78.92,-0.2286,-0.0028,0.2258,944.6527,0.1616,29.053,-1894.324796709,-1906.7902629941,-1917.459171012,-1764.5866834501
O=C1COC(=O)C1C#C,1.9246,64.38,-0.2635,-0.0565,0.2069,1064.2284,0.087192,28.592,-1443.5737868471,-1450.135020951,-1457.245952939,-1354.855936918
[NH3+]C(CC([O-])=O)C1CO1,7.0753,68.93,-0.2501,0.0259,0.276,1474.8544,0.147377,32.753,-1704.6777717111,-1715.0109624141,-1725.0868744271,-1583.0332695341
OC1C2C3NC4C1N2C34,3.1887,68.78,-0.2252,0.0362,0.2614,811.6392,0.140108,25.209,-1622.910211466,-1634.4118239271,-1643.894739935,-1505.104181842
O=CC1CCN2CC12,1.445,67.76,-0.2356,-0.0244,0.2112,875.7392,0.143615,26.518,-1644.973427906,-1655.662416212,-1665.145959729,-1531.081799424
OC1C2OC(C#C)C12O,1.3196,66.88,-0.2324,0.0049,0.2372,1014.0743,0.109588,32.196,-1496.3366260941,-1504.3398758801,-1512.636799878,-1393.89201679
O=C1CC2COC(C1)O2,2.2431,66.67,-0.2459,-0.021,0.2249,937.8282,0.138001,27.399,-1707.2191831611,-1717.934526845,-1727.417442853,-1590.722137311
O=C1C2(CN2)CC11CO1,1.7781,72.55,-0.2457,-0.0517,0.194,1117.8916,0.12346,29.492,-1592.7182434401,-1601.95517592,-1610.844468414,-1483.5981933941
Cc1cnc(o1)N(C)C,1.8504,81.78,-0.1856,0.0357,0.2213,1332.7442,0.158921,33.754,-1838.663493391,-1849.550147032,-1860.218427541,-1710.519880501
CC1(CCC(=N)O1)C#N,3.87,74.06,-0.2781,0.0084,0.2865,1106.7316,0.136127,31.566,-1716.1737365911,-1725.99487995,-1735.477168449,-1600.4497818291
c1[nH]c2c(n1)N=COC2,5.4471,69.29,-0.2034,-0.0071,0.1963,957.608,0.105086,24.698,-1477.924884525,-1486.246281374,-1493.950209367,-1381.011139547
CC1C2C3N2CCC13C,1.5375,84.28,-0.2301,0.0809,0.311,1023.8112,0.195645,33.233,-2086.92550657,-2101.3651161691,-2113.813012202,-1937.5921697681
CN1C(=O)CN=C1C#C,3.001,76.08,-0.2457,-0.0503,0.1954,1132.8329,0.111875,30.519,-1574.853689719,-1582.859449541,-1591.156373539,-1472.620550948
c1cc(c(nc1)F)C#N,4.8433,70.77,-0.2807,-0.0762,0.2044,1037.1277,0.079442,24.855,-1407.274901233,-1413.731341334,-1420.249277317,-1324.020772167
OCC1C2COCC12O,1.0823,70.7,-0.2537,0.0654,0.3192,1149.3947,0.159237,33.315,-1793.5361836561,-1804.874016268,-1815.542924286,-1664.7556491311
CC1=CC(O)CC2OC12,0.9776,77.15,-0.2392,-0.0015,0.2377,1188.3941,0.159232,32.676,-1857.1975992151,-1868.7588250311,-1879.4277330491,-1728.395729384
CN1C2C1C(=O)C2C#C,2.2722,77.08,-0.2312,-0.0317,0.1995,1123.6567,0.121964,31.583,-1628.935552884,-1637.8135502161,-1646.703470219,-1520.298684768
CCC(C)C1CC(C)O1,1.4009,89.57,-0.2392,0.0839,0.3231,1607.6761,0.227349,39.527,-2289.7884986171,-2305.2722831921,-2319.49916724,-2123.2438449631
C1CNCC(=O)C1=O,4.9761,61.78,-0.2346,-0.0804,0.1543,879.4472,0.119682,26.389,-1487.785560951,-1496.611475036,-1504.909026543,-1387.266149259
CC(=O)C1CC1(O)C#N,4.7687,72.22,-0.2664,-0.0522,0.2142,1228.968,0.121649,32.768,-1637.12078028,-1645.6925532201,-1654.582473223,-1528.6978927331
CCC12CC1C(C)CO2,1.2911,85.43,-0.2239,0.0862,0.3102,1350.7606,0.205782,36.002,-2165.8617462071,-2180.4550955111,-2193.495987549,-2011.0709636321
CC#CC1OC(=O)C=C1,5.0225,77.0,-0.2655,-0.046,0.2195,1463.4802,0.111648,29.819,-1623.7523285441,-1631.7016125561,-1639.9985365541,-1523.166400898
CC1C=C(NC1=O)C#N,2.3058,75.44,-0.2451,-0.0603,0.1848,1241.0567,0.112862,30.273,-1604.493449825,-1612.6033761411,-1620.9003001391,-1502.188147519
CC1=CC2CCC1(C)C2,0.3047,89.95,-0.2207,0.032,0.2528,1084.8017,0.207734,34.441,-2233.785202894,-2248.9715482031,-2262.012440241,-2078.19058129
COC1CC(=O)C(C)=C1,3.5506,80.53,-0.2384,-0.044,0.1945,1387.8299,0.157668,33.703,-1882.691407358,-1893.642694426,-1904.311602444,-1755.1232202211
CC1CC(C1)NC(C)=O,3.478,85.25,-0.2405,0.0365,0.277,1695.0227,0.193122,36.935,-2073.476106173,-2086.5533937331,-2099.001289766,-1927.370675667
N#CC1=CC2CN2C1,3.6888,70.44,-0.2443,-0.0528,0.1915,915.2545,0.109332,24.255,-1461.971723218,-1470.4280345021,-1478.131962495,-1367.372231432
c1c(ocn1)C2(CC2)O,2.148,71.64,-0.2285,0.0014,0.2298,1117.2036,0.124853,29.259,-1632.2845684171,-1641.688418291,-1650.578338294,-1522.921044879
CC1C2CC2(C#N)C1=O,5.6019,76.02,-0.2632,-0.0369,0.2263,1147.74,0.123708,30.618,-1681.835816602,-1690.8368056981,-1699.726098192,-1573.0508563621
CC(N)(CC#N)C#C,4.6399,71.03,-0.2587,0.0194,0.2781,1035.4829,0.128431,33.129,-1575.523869331,-1584.042931515,-1592.932851518,-1469.277182996
CCCC(=N)OCC#C,1.6295,84.21,-0.2684,0.0225,0.2909,2012.3022,0.16775,37.295,-1909.103261168,-1920.197620288,-1931.459524311,-1776.1748921531
CCc1ccnc(=O)o1,5.9222,75.49,-0.2553,-0.0725,0.1829,1198.0387,0.124408,29.505,-1666.8270563401,-1675.9246818221,-1684.8146018251,-1558.1964633141
CC1CC2CC1C(C)O2,1.522,84.27,-0.2352,0.0825,0.3177,1121.5714,0.208237,33.675,-2179.830724056,-2195.0942529721,-2208.13514501,-2024.078597693
CN(C)c1cc(co1)O,2.7082,77.19,-0.1712,0.0442,0.2155,1336.534,0.146521,34.169,-1755.7808496531,-1765.883117044,-1775.959029057,-1634.1369749851
CCCc1cc([nH]c1)N,1.6178,87.37,-0.1799,0.0575,0.2374,1719.5431,0.183501,36.32,-2016.58174767,-2029.0378013201,-2040.892701348,-1875.8685020011
CC1(C)CCC2CC1C2,0.0809,90.98,-0.2735,0.0759,0.3494,1126.3032,0.23149,35.861,-2346.9802963861,-2363.8496208331,-2378.076504881,-2178.0429509151
CCCOC1(CC1)C=O,2.725,81.3,-0.2407,-0.0199,0.2207,1572.6859,0.179589,36.453,-1983.0206838231,-1995.312330115,-2007.167230143,-1842.67390341
CC12NC1CC2NC=O,4.0054,78.1,-0.2351,0.0355,0.2706,1269.0672,0.159749,32.696,-1807.855311527,-1819.2282846431,-1829.897192661,-1679.3527634891
CC1C2CN1C2CC=O,3.7597,80.67,-0.2323,-0.0185,0.2137,1366.6812,0.170189,32.637,-1878.604441241,-1890.8584369931,-1902.119713507,-1744.080944348
CC1(C)C2COC12,1.6459,63.89,-0.2293,0.0827,0.312,705.0097,0.147821,26.755,-1587.180476515,-1597.9202930501,-1607.404464076,-1475.1820426861
CCCC1(CC)CN1C,1.1307,93.87,-0.2183,0.0861,0.3044,1622.9125,0.23862,41.545,-2341.707965768,-2357.6893649801,-2372.509245033,-2168.80288089
OC(C=O)C1CCCC1,2.1159,78.69,-0.2701,-0.0362,0.234,1306.3618,0.182975,33.673,-2004.093691061,-2017.094422523,-2028.948695042,-1862.959386853
CC1OC(=O)C2CC12C,4.7297,75.37,-0.2574,0.0135,0.2709,1105.925,0.159179,32.53,-1892.4811752671,-1904.053068736,-1914.721976754,-1763.515525587
CNc1c([nH]nn1)C#N,1.1706,74.73,-0.225,-0.0483,0.1767,1175.2779,0.10273,29.053,-1410.104966823,-1417.3545783,-1425.058506293,-1313.963685424
COC(C)C1CCC=C1,0.9965,87.76,-0.2338,0.0262,0.26,1421.2626,0.205255,36.392,-2168.0649303061,-2182.2861667731,-2195.327058811,-2014.3747985171
CC1CC=C(CO)C1C,1.4826,87.74,-0.2229,0.0356,0.2585,1429.3999,0.205187,37.693,-2173.442054927,-2187.5785776791,-2200.619469717,-2019.2787813521
O=C1CC2C3CC3N12,3.6525,64.01,-0.2399,-0.0067,0.2332,738.7097,0.120176,24.141,-1499.4678960041,-1509.0072878221,-1517.304839329,-1397.92062457
CC1(CN2CC2)CO1,1.8452,71.66,-0.2391,0.0786,0.3178,1091.0039,0.164113,31.027,-1742.9689984,-1754.5735223371,-1765.242430355,-1616.70163742
C1CC11CC2CC(C2)C1,0.1292,88.29,-0.2593,0.086,0.3453,1107.1291,0.209501,31.886,-2209.314234421,-2225.0785155191,-2238.119407557,-2053.3443624351
O=C1C2CC3CC1CN23,2.357,73.58,-0.2218,-0.0189,0.203,873.0258,0.151835,26.39,-1806.8155291141,-1818.8988424181,-1828.974754431,-1682.9998457971
C1COCC(=O)OC1,4.3235,60.9,-0.2545,0.0113,0.2658,879.1536,0.131789,26.464,-1549.7112866161,-1559.413203265,-1568.303750777,-1442.466233462
OC1C2=CCC3C2C13O,1.1858,75.38,-0.2075,-0.0301,0.1775,949.5138,0.135047,30.864,-1668.5583536711,-1678.7723176641,-1688.254606163,-1552.4133403701
CC12CCC(C1)C=CC2,0.1574,88.98,-0.2325,0.0295,0.262,1055.9735,0.209254,32.961,-2239.1422472271,-2254.6988228461,-2267.739714884,-2083.1811603671
CCC1(C)CC(C1)C#N,4.4867,87.22,-0.2984,0.0326,0.331,1487.9374,0.193454,36.893,-2115.356684342,-2128.7326661861,-2141.180562219,-1967.7985705011
CC1(O)CC2NC12C=O,3.3585,73.95,-0.2399,-0.0314,0.2085,1083.4375,0.145685,33.543,-1730.4068957291,-1740.854920579,-1750.930205083,-1608.0068727161
c1c(nc(o1)N2CC2)N,0.3597,73.42,-0.1884,0.0255,0.2139,1224.8011,0.125969,29.606,-1576.367241427,-1585.619861632,-1594.509781635,-1466.936574426
CC12CC(C1)C(CO)=C2,1.4188,84.94,-0.2099,0.0264,0.2363,1298.1712,0.182381,34.251,-2018.2628442811,-2031.3972351601,-2043.252135188,-1876.5474667391
c1coc(=O)nc1C=O,3.4503,65.61,-0.2774,-0.1205,0.1569,1126.7279,0.077289,25.631,-1359.694658817,-1365.8461295441,-1372.364065527,-1276.747381652
NCC1C(C#N)N1C=N,4.2264,75.67,-0.2561,-0.0039,0.2522,1187.4247,0.136128,32.935,-1621.21970222,-1630.488637659,-1639.971553667,-1506.011559856
CC1C2OC2C(C)C1C,1.8023,84.1,-0.25,0.0804,0.3304,1159.7645,0.205868,36.067,-2166.713903429,-2181.408909191,-2194.449801229,-2011.530927729
CC1CCN(C)C(=O)O1,4.9346,76.99,-0.2381,0.0563,0.2944,1246.3394,0.171644,33.458,-1912.9574214461,-1924.9968091201,-1936.258713143,-1777.8264958411
CC1C(=O)CC11CC1O,3.7796,76.5,-0.2362,-0.017,0.2192,1210.1068,0.156615,34.587,-1855.5070899691,-1866.585761364,-1877.254669382,-1727.561142414
CC12C3N=C4NC(C13)C24,3.9437,76.26,-0.2093,-0.0446,0.1647,881.3656,0.136758,27.695,-1659.333971371,-1670.314751362,-1679.79766737,-1542.19749385
CC(=O)C1OCC11CN1,1.199,72.2,-0.2386,-0.0238,0.2148,1132.7489,0.145848,32.262,-1728.8406332651,-1739.206454436,-1749.282366449,-1607.468469994
N=C1CC2=C(OC=C2)O1,1.8983,69.03,-0.2077,0.0021,0.2098,1043.8604,0.103066,25.719,-1515.961970069,-1524.277719337,-1531.98164733,-1419.071442924
CC1=C(C=O)C2NC2C1,3.7689,81.67,-0.2373,-0.0524,0.1849,1163.7292,0.147832,31.111,-1803.9603631641,-1814.780500851,-1824.855785355,-1681.700902167
C(c1c(noc1N)N)O,3.2333,68.63,-0.2066,0.0244,0.231,1152.9177,0.125368,32.809,-1522.567129803,-1531.320252844,-1540.209545338,-1412.994018259
CC(O)C12CC(O)(C1)C2,1.228,78.88,-0.2592,0.0703,0.3295,1290.0358,0.181225,36.135,-1958.3106344211,-1971.1519785971,-1983.006878625,-1816.5896092981
CCc1cc(c([nH]1)C)N,1.4407,89.19,-0.1686,0.0505,0.2192,1463.9542,0.182507,37.499,-2019.617008703,-2031.7404825831,-2043.595382611,-1879.2859160151
O=COC1CC1N1CC1,2.7774,73.96,-0.2281,-0.0045,0.2236,1282.032,0.1462,31.69,-1722.8949854901,-1733.34301034,-1743.418922353,-1601.562982795
C1C(CO1)NC(=N)C#N,1.2744,73.75,-0.2579,-0.05,0.2079,1486.5447,0.124575,30.815,-1567.061282957,-1575.688276689,-1584.578196692,-1459.349363107
N=C1NC(CC#C)=CO1,3.4255,74.18,-0.1956,0.0195,0.2152,1289.8419,0.112154,31.033,-1556.576862585,-1564.6811413201,-1572.978065318,-1454.469225614
C#CCC#CCNC=O,3.2874,81.26,-0.2518,0.0202,0.2719,2123.3105,0.121714,34.186,-1648.201334202,-1656.06527699,-1664.955196993,-1542.8827336781
CC1(CN(C1)C=O)CO,4.3413,78.12,-0.2379,0.0294,0.2674,1428.5171,0.169499,35.235,-1879.915935051,-1891.454570543,-1902.716474566,-1745.932723407
CCC1(C)C(O)C1(C)O,2.1508,82.29,-0.2286,0.0647,0.2933,1266.6671,0.201807,41.987,-2104.0276368561,-2117.3873034661,-2130.428195504,-1950.082736413
c1([nH]c(nc(=O)n1)N)N,9.3406,68.0,-0.2307,-0.0017,0.229,1092.733,0.103856,29.827,-1403.777166067,-1411.318569229,-1419.022497222,-1306.671403335
CN1CC1C1OC1C#N,3.8354,73.38,-0.2339,-0.0098,0.224,1114.332,0.134812,31.507,-1653.12853487,-1662.786525889,-1672.269441897,-1537.836933809
OCC12C3CC1C(O)C23,1.9807,74.92,-0.2462,0.0654,0.3116,1123.1533,0.159565,32.151,-1822.0081495131,-1833.7086823271,-1844.377590345,-1693.1008581701
CC1OC2CC1OC2C,1.1799,77.5,-0.2383,0.0912,0.3296,1070.9621,0.18377,32.375,-1996.67716219,-2010.2752822201,-2022.130182248,-1853.966555374
OC12CC(C1)CCC2=O,2.9686,74.52,-0.2538,-0.0202,0.2336,1005.8637,0.160804,30.841,-1879.9422904291,-1892.020583661,-1902.689491679,-1750.5919777321
CC1C=C(C)CC1(C)O,1.398,87.9,-0.2259,0.0303,0.2562,1287.5559,0.204016,38.939,-2181.1585331,-2195.3295688471,-2208.370460885,-2026.480702145
C#Cc1c[nH]c(=O)nc1,5.1537,79.53,-0.2335,-0.068,0.1654,1205.2825,0.090535,27.55,-1460.074763511,-1467.0388583931,-1474.149790381,-1370.389294704
CC#CC1(COC1)OC,2.7824,80.75,-0.2477,0.0329,0.2807,1410.8701,0.156147,35.125,-1822.8967022571,-1833.292016351,-1843.960924369,-1697.0755001761
c1c(cc(nc1N)F)O,2.3683,68.93,-0.2161,0.0046,0.2207,1136.765,0.10198,29.366,-1482.0331859481,-1489.809277476,-1497.513205469,-1385.283848328
CCCCC#CC(=O)C,3.5854,92.07,-0.2512,-0.0428,0.2084,2551.1183,0.179061,38.295,-2041.7661938761,-2053.3211446021,-2065.17604463,-1903.8786212341
c1c(c(co1)O)CO,1.8679,59.24,-0.2065,0.0304,0.2369,947.827,0.106854,27.777,-1415.3446669731,-1422.942545945,-1430.646473938,-1321.8564936261
CN=C(C=O)N,2.7489,50.95,-0.2476,-0.0605,0.187,629.4902,0.095327,23.292,-1123.318921116,-1129.725160497,-1136.244979007,-1046.511819516
Cc1cn(cn1)CC#N,3.1615,76.35,-0.2314,-0.0001,0.2312,1348.7785,0.125243,30.032,-1658.757918109,-1667.631522878,-1676.521442881,-1550.5483836221
ON=C1C2CC2C11CN1,0.9787,77.99,-0.2318,0.0035,0.2353,1113.476,0.136122,30.788,-1622.7884747201,-1632.9101948901,-1642.393110898,-1506.619616077
COCC1CC(=O)C1O,1.5586,72.81,-0.2514,-0.0292,0.2222,1402.7759,0.156578,34.64,-1802.6275340481,-1813.342877732,-1824.0117857501,-1675.111430158
OC1CCOCC2OC12,2.7225,70.4,-0.2448,0.0564,0.3012,1022.6814,0.160552,31.233,-1790.2524290591,-1802.180120131,-1812.849028149,-1660.571419119
c1nc(oc(=O)n1)C=O,1.2802,60.73,-0.2953,-0.1341,0.1612,1094.7414,0.065295,24.792,-1243.2835817,-1248.5345770121,-1254.45951699,-1166.86553568
OC1CC2(CCC2)C1=O,2.3996,76.12,-0.2429,-0.0274,0.2155,1195.3821,0.158288,32.866,-1856.5744827781,-1867.8765473771,-1878.545455395,-1728.3543137901
CCCCC1CC(=O)C1,3.0221,87.53,-0.2387,-0.0158,0.2229,2110.7044,0.203795,37.216,-2177.3922240821,-2191.3969699441,-2204.437234473,-2024.3314838201
OC(CNCC#N)C#C,5.0411,76.73,-0.2457,0.0101,0.2558,1755.9175,0.133853,35.286,-1660.055606721,-1668.8332026131,-1678.316118621,-1546.26375217
CC(OC(=O)CN)C#N,3.5953,70.22,-0.2576,-0.0069,0.2508,1492.1461,0.134049,34.607,-1662.9873287691,-1671.662640694,-1681.145556702,-1549.848711087
CC#CC1OC(=O)C1C,4.6018,78.03,-0.2616,0.0103,0.2718,1453.2896,0.133706,33.085,-1741.6142064691,-1750.64970856,-1760.131997059,-1628.340674352
Cc1c(oc(n1)N)C,1.6848,68.94,-0.1935,0.0377,0.2312,978.8623,0.1307,29.895,-1574.027887875,-1583.105433069,-1591.995353072,-1466.8970413591
NC1(CC#N)C2COC12,3.8866,72.14,-0.2317,0.0238,0.2555,1200.6864,0.136167,31.331,-1661.020088054,-1670.868841809,-1680.351130308,-1545.354491629
CC1C2N1C1CCC21C,1.5389,85.84,-0.2159,0.0764,0.2923,1169.2648,0.194076,34.4,-2066.229004732,-2080.416355713,-2092.864251746,-1917.191224669
CCC(CCC=O)C#C,2.7612,86.48,-0.2488,-0.0199,0.2289,1851.7053,0.17872,38.267,-2028.9097894841,-2040.7320590441,-2052.586959072,-1889.5933788491
CC1C2OC1C2(C)C=O,3.077,76.92,-0.2335,-0.0254,0.2081,1214.1783,0.156792,33.489,-1823.8153754331,-1835.121832595,-1845.790113104,-1695.2808244361
Cn1c(c(nn1)N)C=O,2.2328,73.87,-0.2219,-0.0611,0.1608,1096.2676,0.113274,30.227,-1477.638112912,-1485.719173814,-1494.016097812,-1374.533991649
OC12CCC3CC1C2C3,1.4017,80.34,-0.2371,0.0771,0.3141,988.0905,0.186274,30.89,-2051.081564981,-2065.172907085,-2077.027807113,-1908.0038654001
NC(=O)NC1CC=CC1,3.3352,77.55,-0.2402,0.0214,0.2616,1363.3656,0.161048,32.978,-1848.632101365,-1860.006329499,-1870.674610008,-1720.685526301
OC12COC3COC1C23,1.1339,66.2,-0.2331,0.0623,0.2954,912.7899,0.137421,28.156,-1671.1192179001,-1681.8345615841,-1691.3168500831,-1554.261981884
OC1CCC2C1N2C=O,2.4108,73.76,-0.2496,-0.002,0.2477,1237.0825,0.148144,31.008,-1753.3498797871,-1764.164369893,-1774.240281906,-1630.9454642111
CC12CC1CC2C=O,3.01,72.53,-0.2358,-0.0222,0.2136,973.2992,0.152855,29.675,-1752.903720888,-1763.8976785681,-1773.97421809,-1633.264109966
COC1(CO)CC1C,1.4047,72.1,-0.2406,0.0702,0.3108,1051.7918,0.174449,34.861,-1818.5568500131,-1830.246715174,-1841.509246706,-1686.212064368
O=CC12COC1=NCC2,2.9759,69.66,-0.2571,-0.0452,0.2118,970.483,0.124953,27.998,-1613.1844494751,-1622.751451689,-1631.641371692,-1503.5454494861
N=C1OC2C3NC3C2O1,5.7868,65.2,-0.2411,0.056,0.2971,898.8727,0.114989,25.484,-1490.518362646,-1499.866991728,-1508.163915726,-1386.484900554
C1C(CO1)C(=N)NC=O,2.1043,71.46,-0.2534,-0.0273,0.2262,1194.4974,0.136709,30.394,-1641.207118888,-1650.899622902,-1660.38253891,-1526.106280563
c1c([nH]cn1)NCC#N,1.9893,72.37,-0.2318,0.0076,0.2395,1504.5017,0.115098,28.624,-1536.254356111,-1544.499196862,-1552.79612086,-1434.29104621
CC1(CC=C(C1)C#N)C,4.6159,87.54,-0.259,-0.0385,0.2205,1334.9493,0.171022,34.378,-2006.5259159451,-2018.6776277301,-2029.939531753,-1871.5142170501
CC#CCC1COC1=O,3.7451,76.85,-0.2499,0.0082,0.2582,1573.4978,0.134449,32.186,-1737.8246796181,-1746.9781534011,-1756.461069409,-1624.6722567381
NC(C=O)=NCC1CO1,3.3522,73.71,-0.2406,-0.0603,0.1803,1437.3102,0.135214,32.18,-1632.221817517,-1641.765601898,-1651.248517906,-1516.869348083
OCC12OC3C1C2C3O,1.859,67.48,-0.2338,0.0617,0.2955,1137.4314,0.135051,30.835,-1631.2221956801,-1641.276144878,-1650.758433377,-1515.38403428
CC(=O)C12CN1CC2=O,1.8752,71.22,-0.253,-0.0413,0.2117,1072.907,0.122063,30.701,-1618.990162743,-1627.859374949,-1636.749294952,-1510.6086907901
OC1CC1C(C=O)C=O,2.2002,69.18,-0.2407,-0.0549,0.1858,1223.9017,0.132821,32.499,-1678.4089899531,-1687.7689141971,-1697.2518302051,-1564.606467749
CC1C2OCC2C2CN12,1.4941,76.97,-0.2258,0.0732,0.2991,980.9117,0.173315,30.045,-1902.2885134281,-1915.403451528,-1926.665355551,-1765.834171342
Cn1c2c(con2)nn1,1.0499,67.31,-0.2502,-0.0665,0.1836,959.8304,0.091009,24.767,-1306.26666003,-1313.585925006,-1320.696856994,-1215.670048155
CC1CCC(O)C11CC1,1.3997,84.72,-0.2564,0.0733,0.3297,1128.5008,0.206419,36.238,-2165.371661678,-2180.027134373,-2193.068026411,-2010.500557951
CNc1nc[nH]c(=O)n1,4.3912,72.22,-0.2434,-0.0334,0.21,1157.4503,0.115302,28.836,-1520.424814077,-1528.650202049,-1536.946498538,-1417.906158711
N#CC1=CC2C3OC1C23,5.5781,74.06,-0.2488,-0.0543,0.1946,991.1022,0.102538,25.426,-1531.3233903891,-1539.7564838401,-1547.460411833,-1434.545187355
O=CCC12CCCC1O2,3.0143,75.42,-0.2488,-0.0246,0.2243,1309.1958,0.158764,31.456,-1869.2225541821,-1880.7925651241,-1891.461473142,-1741.0507033871
CC1C(C)C11CC(=N)O1,2.9893,81.86,-0.2429,0.0305,0.2734,1301.4754,0.16947,34.784,-1921.6208107001,-1933.5415991731,-1944.803503196,-1786.7433987311
COCCC(=O)NC=N,3.9213,77.11,-0.2419,-0.0133,0.2287,2012.0355,0.157325,35.39,-1772.7888535891,-1783.0172502891,-1793.6861583071,-1646.3495551431
CC1C2N1C(=O)NC2=O,2.1349,66.06,-0.267,-0.0332,0.2338,971.0997,0.113821,28.223,-1548.59808565,-1557.2319819811,-1565.528905979,-1445.320771903
CN=c1cnc(no1)N,2.112,76.51,-0.2249,-0.0802,0.1447,1237.4209,0.112373,30.441,-1450.893679332,-1458.954659946,-1467.251583944,-1348.111470186
C1C2OC3CC4OC1C234,2.3806,84.17,-0.1575,-0.0752,0.0823,892.5613,0.135006,28.307,-1644.2417524121,-1655.0637726261,-1664.546688634,-1527.458562458
O=CCOC(C=O)C#C,1.7193,69.51,-0.2637,-0.0503,0.2134,1585.7462,0.106454,33.247,-1531.1978885891,-1538.17516116,-1546.471457649,-1431.501768705
CCCCC1OC1C#N,3.7204,81.1,-0.2959,-0.0019,0.294,1866.5059,0.169286,35.101,-1925.4542631811,-1936.968425822,-1948.230329845,-1791.90842531
OC1CC(C#N)C1C=O,4.1496,69.49,-0.2586,-0.0451,0.2134,1111.7817,0.123075,31.351,-1624.8209763711,-1633.539586417,-1642.42950642,-1516.5154330071
CC#CCC1C(O)C1O,2.183,80.56,-0.2281,0.0504,0.2785,1695.966,0.156533,36.575,-1828.1370299161,-1838.4614354931,-1849.129716002,-1702.5498886921
OCC(CC=O)C1CN1,2.5013,75.72,-0.2422,-0.0432,0.1991,1421.4214,0.169703,34.654,-1858.6998557611,-1870.433019043,-1881.694923066,-1724.338883699
CC1(CCC1)NC(=O)N,3.3203,79.16,-0.2396,0.0574,0.297,1318.2879,0.182659,36.777,-1963.0539749521,-1975.6756909781,-1987.530591006,-1821.3574226801
C#CC12CN1C1CC21,1.6318,72.05,-0.2214,0.0163,0.2377,846.8849,0.118082,27.027,-1496.954722459,-1506.0743107561,-1514.371862263,-1395.9590314361
CCC1NC1C#CC#N,6.021,89.69,-0.2679,-0.0441,0.2238,1755.2793,0.13563,32.89,-1718.9354037,-1728.2281844811,-1737.711100489,-1604.696762741
CN1C=CC(=N)N=C1O,5.4196,77.68,-0.2035,-0.0084,0.1951,1127.3738,0.12654,29.908,-1609.473988758,-1618.601107163,-1627.491027166,-1500.354566221
c1c(oc2n1nnn2)N,7.9262,62.9,-0.236,-0.0144,0.2215,983.5737,0.079763,24.793,-1209.443276348,-1215.997607853,-1222.515543836,-1124.82870777
CC(O)C1C(C)C1C=O,3.0222,80.33,-0.2384,-0.0169,0.2215,1279.9133,0.180217,37.357,-1984.9389788361,-1997.1879545161,-2009.042227035,-1844.5350951041
CCC1NCC=CC1=O,3.6291,82.69,-0.225,-0.0476,0.1774,1276.2331,0.171765,33.196,-1943.492636895,-1955.7347099761,-1966.996613999,-1808.443914969
ON=C1COC(=N)C=C1,2.6575,79.41,-0.245,-0.0707,0.1744,1235.4138,0.113722,29.091,-1499.927860101,-1508.415546835,-1516.712470833,-1396.896529882
O=C1NC23CC(C2)OC13,4.2379,68.6,-0.2421,0.0016,0.2436,942.4469,0.126294,26.604,-1590.9248227181,-1601.1224714771,-1610.01239148,-1480.39413244
COCCCC#C,1.4662,67.59,-0.2551,0.0568,0.3119,1353.7607,0.145784,29.958,-1585.862707615,-1595.462967806,-1604.947138832,-1475.955761283
CC(O)C1(C)OCCO1,2.5154,73.72,-0.2456,0.0766,0.3222,1125.8959,0.18103,36.124,-1942.2056159361,-1954.856824885,-1966.7117249131,-1800.498396011
NC(=[NH2+])N[C-](C#N)C#N,12.6543,74.9,-0.1827,-0.0271,0.1557,1271.0404,0.100566,33.774,-1409.569701646,-1415.989118716,-1423.693046709,-1314.58742937
CC1CC11CN=CO1,1.8924,68.55,-0.2331,0.0251,0.2582,918.5626,0.142763,27.707,-1652.546206518,-1663.0174492011,-1672.500992718,-1538.7487043861
CC1OCC2=C1ON=N2,2.4703,76.25,-0.2423,-0.0719,0.1705,1163.2102,0.111538,29.655,-1512.5527136721,-1520.616831831,-1528.91312832,-1410.2072507901
C1OC1C12C3CC1CC23,1.6364,79.29,-0.2389,0.0849,0.3238,1098.5354,0.160643,28.928,-1864.5494946591,-1876.838630915,-1887.507538933,-1735.522349097
COC(=N)C(CO)C#C,0.7603,75.35,-0.2639,0.0219,0.2858,1404.3283,0.145122,36.17,-1727.4425432131,-1737.0151930081,-1747.091105021,-1606.775072549
CC1(C)C2OC(C#C)C12,1.7338,81.6,-0.2347,0.0194,0.2541,1164.8299,0.156636,34.739,-1864.0154845,-1875.256053217,-1885.924333726,-1735.547449457
CC(O)C1OC2CNC12,2.0447,74.92,-0.2238,0.0655,0.2893,1206.7016,0.170714,33.509,-1841.0492826091,-1853.305160888,-1864.567064911,-1705.600209941
C1CC12CCOCCO2,0.6044,78.5,-0.241,0.0772,0.3183,1110.037,0.183681,32.615,-1972.7056908811,-1986.194624345,-1998.0495243731,-1830.3075835471
CC(O)CC1(CO1)C#C,1.4597,77.58,-0.258,0.0211,0.2791,1315.6147,0.155409,36.958,-1824.841980157,-1835.4343320771,-1846.103240095,-1697.440710414
CC12CCC1(C)CCC2,0.0748,91.16,-0.2666,0.0787,0.3453,1121.4439,0.230171,36.919,-2355.0023714421,-2371.5742566231,-2385.801140671,-2186.471024294
CC(C#N)C1COC1=N,5.474,73.6,-0.2767,0.0094,0.2861,1238.3836,0.135766,31.727,-1696.754843077,-1706.2936073861,-1715.775895885,-1581.739973485
CCOC(=N)C#CCO,2.7473,82.72,-0.253,-0.0173,0.2357,2129.8364,0.144976,35.875,-1730.187895088,-1739.4838134141,-1749.559725427,-1611.044016276
CCOc1c(nco1)O,1.5512,68.75,-0.2068,0.0067,0.2135,1325.4508,0.123451,30.96,-1586.3446345271,-1595.061989555,-1603.951909558,-1478.194085886
CC1COC(=O)NC=N1,2.5657,72.07,-0.2567,-0.0128,0.2439,1181.6728,0.137837,30.155,-1670.4703735941,-1680.5080075581,-1689.9909235661,-1554.4107015171
C1CCC(=CC1)CC#N,4.0823,85.67,-0.2517,0.0064,0.2581,1402.4379,0.172991,32.338,-2005.429657722,-2017.838648197,-2029.10055222,-1870.613114126
NC(C#N)C1CC2NC12,5.2789,75.75,-0.2376,0.0287,0.2663,1205.4958,0.1491,31.95,-1724.588632281,-1735.248755173,-1745.324667186,-1602.342976482
CC(C=O)N1N=CN=N1,2.5505,67.35,-0.2777,-0.0493,0.2284,1171.8236,0.112389,28.168,-1461.290248444,-1469.47547584,-1477.772399838,-1359.018831624
COc1c(nc[nH]1)C#C,5.8066,78.84,-0.1943,0.0234,0.2177,1182.4192,0.112039,31.146,-1556.74942756,-1564.678631284,-1572.975555282,-1455.12434501
OC1CC2COCC1O2,1.3357,69.05,-0.2385,0.0739,0.3124,922.7741,0.163016,28.924,-1814.1649145221,-1826.684346581,-1837.353254599,-1683.899066194
OC1(CCC=CC1)C#N,3.2096,76.34,-0.2562,0.0112,0.2674,1054.8907,0.148429,32.256,-1819.7836301081,-1830.5385068591,-1840.613791363,-1697.3773320051
CCc1ccoc1N,0.547,70.84,-0.209,0.0255,0.2346,1000.5512,0.142694,29.857,-1671.202049088,-1681.145556702,-1690.62847271,-1558.31192497
CC1(O)C2C3OC1OC23,1.5866,65.05,-0.2357,0.0699,0.3056,871.8343,0.136284,29.188,-1672.8222773261,-1683.4453771871,-1692.9282931951,-1555.909193009
C1CC2CC3CC1C2O3,1.4533,78.68,-0.2447,0.0724,0.3171,930.0576,0.188448,27.84,-2060.7301433651,-2075.3297677591,-2087.184667787,-1917.4478758501
OC1C2OC3CC3C12,1.6088,62.45,-0.2347,0.0768,0.3115,735.9369,0.131846,25.769,-1554.3278703291,-1564.588269988,-1573.4788175,-1446.195519449
[NH3+]CC1(C[N-]C1=O)C#N,5.9218,74.94,-0.2812,-0.0524,0.2288,1550.1989,0.12004,37.75,-1597.074410918,-1603.8094650151,-1612.6993850181,-1492.232089725
C#Cc1cc(cnc1)O,3.0858,82.41,-0.2341,-0.0442,0.19,1198.6261,0.101698,28.966,-1567.7753881991,-1575.515084205,-1583.219012198,-1471.6284592191
CN=COC(C)C#CC,3.3012,89.3,-0.2455,0.0262,0.2716,1839.6103,0.16677,38.119,-1910.18759672,-1920.816344162,-1932.078248185,-1778.604607001
CC1OC2OC1CC2=O,3.3046,66.99,-0.2355,-0.0232,0.2123,966.8032,0.136878,28.663,-1700.4113380201,-1710.9390565131,-1720.4219725211,-1583.934372458
CC1C(OC1=O)C1CC1,4.3517,76.31,-0.2641,0.0151,0.2792,1360.3643,0.158873,32.381,-1875.444305917,-1886.811003943,-1897.4799119611,-1747.309478153
Cc1ccc(nc1C)F,3.1417,78.61,-0.2401,-0.0217,0.2184,1202.5358,0.135559,30.964,-1772.3157118031,-1782.239766638,-1791.7226826461,-1656.821425335
CC12CNC1(C)C(=O)O2,3.3478,71.94,-0.238,0.0053,0.2432,1015.7297,0.146719,32.483,-1758.2833555451,-1768.8606472491,-1778.936559262,-1635.781676074
CCC(C)(O)C(C)O,2.2886,74.1,-0.2539,0.0634,0.3172,1099.7467,0.19742,38.57,-1969.39307087,-1982.533736839,-1994.9816328721,-1823.61017999
CC1CCC(C)C=CC1,0.2067,94.38,-0.2342,0.026,0.2602,1362.8824,0.230545,37.503,-2355.248982479,-2371.4650700571,-2385.691954105,-2187.5534773191
CC1C(C=O)C(C)C1=O,1.8829,76.65,-0.2495,-0.0328,0.2167,1222.9524,0.156066,34.815,-1875.6501288691,-1886.341627211,-1897.010535229,-1748.363065764
CC(=O)C(=N)N(C)C=N,2.65,78.75,-0.2356,-0.0578,0.1778,1325.0342,0.145773,35.223,-1714.670852536,-1724.215264426,-1734.29054893,-1594.177829374
CCn1nc(nn1)N,2.5814,64.25,-0.2295,-0.0108,0.2188,997.9353,0.120775,27.234,-1378.393799508,-1386.965572448,-1395.263123955,-1277.342260184
N=C1OC2CC1C(=N)O2,3.6784,67.01,-0.2773,-0.0096,0.2677,906.7876,0.115874,25.761,-1533.2674132711,-1542.584039394,-1550.880335883,-1429.230186125
O=C1OCC2C3NC1C23,5.0736,67.0,-0.2379,0.0057,0.2436,910.5906,0.127507,26.215,-1614.1188103761,-1624.255590762,-1633.145510765,-1503.723034533
CCC1(CC1(C)O)C=O,4.2014,80.34,-0.2399,-0.012,0.2279,1267.5621,0.179039,38.453,-1989.781465789,-2001.9551403891,-2013.810040417,-1848.728110242
CCC12C3C4CC1C4N23,1.7404,80.96,-0.2236,0.0817,0.3053,1060.2742,0.172441,29.867,-1929.9691904361,-1943.1004437701,-1954.361720284,-1793.9942652261
CC1(CC1)CC#N,3.9064,64.46,-0.2908,0.0328,0.3236,815.681,0.136379,27.298,-1558.9601417671,-1568.50894622,-1577.400121241,-1454.3336836701
OC1C2C3CC1C(O)C23,2.0331,73.14,-0.2454,0.0736,0.319,961.7602,0.161907,30.366,-1862.959386853,-1875.26044578,-1885.928726289,-1733.0261182951
OC1CC1(OC=N)C#N,4.764,68.6,-0.2494,-0.0198,0.2295,1109.5422,0.11154,30.879,-1499.9422928081,-1507.999508368,-1516.2964323661,-1397.391006974
CCC12CN1CC2=O,2.0267,69.18,-0.243,-0.0202,0.2228,924.578,0.141654,28.751,-1638.360738064,-1648.6023124531,-1658.08585597,-1524.8939331751
OC1(C#C)C2CC2C1=O,2.1445,72.38,-0.2333,-0.027,0.2063,1007.299,0.110019,31.654,-1576.153260858,-1584.2004362741,-1592.497360272,-1473.9954231671
N=C1CC2(CN2)CO1,2.8289,66.14,-0.2532,0.0266,0.2798,914.5893,0.13248,26.348,-1533.8133461011,-1543.706025486,-1552.595945489,-1426.084483508
C1COC12COC2,2.4446,56.47,-0.2489,0.0618,0.3107,692.6136,0.125312,23.02,-1408.1477662521,-1417.4524697041,-1425.750021211,-1309.614420545
c1c(n2c([nH]1)ncn2)N,3.1105,68.37,-0.219,0.0173,0.2363,953.5922,0.105119,26.613,-1421.714510832,-1429.69140524,-1437.395333233,-1324.522151858
C1CC12COC(=N2)N,1.5609,67.22,-0.2063,0.0578,0.2642,924.6636,0.132135,27.692,-1546.133230298,-1555.832636911,-1564.723184423,-1438.57693268
CC12C3C1C1CC3C2=C1,2.6531,82.42,-0.1882,0.004,0.1921,880.3544,0.159966,29.424,-1893.233558558,-1905.7096924961,-1916.378600514,-1763.522428186
COC(=N)N1CC1C=O,2.8245,71.79,-0.242,-0.0485,0.1935,1138.1299,0.13413,32.27,-1626.000065782,-1635.321711977,-1644.804627985,-1511.025984275
CC1(O)CC11CC2CC12,1.1985,83.14,-0.2327,0.0768,0.3095,1143.8862,0.181309,35.054,-2009.404299728,-2022.531788008,-2034.386688036,-1867.437291077
CCC12COC1C(=O)O2,4.4792,68.18,-0.2595,-0.0129,0.2466,1127.0791,0.135137,30.191,-1685.5274520491,-1695.501080095,-1704.9839961031,-1569.898251146
C1CC1(C#CC=O)C#N,5.9878,81.21,-0.276,-0.074,0.2021,1547.887,0.099085,30.611,-1533.6765491391,-1540.5245548561,-1548.22785534,-1439.432854956
CC1C2C3(O)CC3C12C,1.1317,82.82,-0.2012,0.0802,0.2815,1148.1167,0.180635,36.151,-1989.4488860191,-2002.33101828,-2014.185918308,-1847.6908378651
C#CCOC(C=O)C=O,2.0355,69.9,-0.2548,-0.0579,0.197,1493.5687,0.106803,33.036,-1531.7030333341,-1538.889266402,-1547.185562891,-1431.275865465
O=C1CCC2CCC1C2,3.1332,80.64,-0.2297,-0.0056,0.2242,1031.7755,0.186805,30.219,-2072.8448321191,-2086.8891110481,-2098.744011076,-1930.0752394571
c1c(nc(o1)C2CC2)N,1.2953,77.23,-0.1933,0.0158,0.2091,1306.743,0.137681,30.585,-1703.375063027,-1713.434659806,-1722.917575814,-1587.536274118
CCC12CC1OC2C=O,2.4935,75.4,-0.2479,-0.0382,0.2097,1162.9307,0.157,33.055,-1839.831915149,-1851.053031087,-1861.7219391051,-1711.8263542391
CC1=CC2NC1C2=NO,2.2289,78.22,-0.2192,0.0001,0.2194,1146.3111,0.135973,31.047,-1627.530560233,-1637.5681941971,-1647.051110205,-1511.4683781201
O=COCC1CC(=O)N1,3.2694,67.68,-0.2639,-0.0035,0.2604,1504.7611,0.123333,30.45,-1599.0661244841,-1607.8010497641,-1616.690342258,-1491.1094761241
OCC1OCC1(O)C#C,2.7677,70.69,-0.251,0.0138,0.2648,1226.0205,0.133132,34.467,-1641.3890964981,-1650.572063204,-1660.054979212,-1526.6735486991
CC1C(O)C2(C)NC12C,2.8618,82.47,-0.2264,0.0675,0.2939,1176.4395,0.192822,37.705,-2036.2315644961,-2049.590603597,-2062.03849963,-1887.8871818781
CCC(=O)C1NC1C,3.7087,73.32,-0.2375,-0.014,0.2235,1182.7069,0.163875,32.593,-1776.063195551,-1787.230345715,-1797.899881242,-1650.413930936
ON=C1CCC(O)C1,0.9769,67.71,-0.2405,0.0094,0.2498,1108.2604,0.14201,30.081,-1583.4210700961,-1593.525847523,-1603.008763531,-1469.710791715
CC1CC(C2CN2)C1=O,2.6029,80.54,-0.2335,-0.0227,0.2108,1412.9181,0.170355,33.581,-1915.1267200591,-1927.1334772651,-1938.395381288,-1780.7262149301
CCN1CC2(C1)CCO2,2.2456,84.08,-0.2102,0.0785,0.2887,1502.9,0.193471,34.318,-2025.1698358441,-2038.9216955791,-2051.369591612,-1877.260944472
C1CC1N=C1OCC=C1,2.663,89.01,-0.2155,-0.0256,0.1899,1436.8563,0.148504,29.986,-1804.503158449,-1815.514058872,-1825.589970885,-1682.515408849
O=C1OC2C3NC1C23,5.1997,56.01,-0.2388,-0.0009,0.2379,681.6807,0.098015,21.594,-1331.5847656531,-1339.78191572,-1346.893475217,-1242.73137378
C1C2C1C1(CN1)C1CN21,1.8926,78.0,-0.2281,0.0649,0.2929,982.2129,0.16192,29.282,-1818.243723022,-1830.722366996,-1841.391275014,-1688.1868351911
CC1OC2C3C4C1C2N34,1.3791,72.37,-0.2471,0.0729,0.32,894.862,0.150179,27.004,-1766.7396668291,-1778.644767577,-1788.72067959,-1643.131688991
C1CC12COC(=O)CO2,3.8638,68.73,-0.2543,0.009,0.2633,1096.8664,0.136331,29.552,-1694.1004800071,-1704.348956995,-1713.831873003,-1578.0985387581
OC12CC1(CC2)OC=N,3.253,75.29,-0.2345,0.0188,0.2534,1284.4878,0.145846,33.032,-1722.6113514221,-1732.91630422,-1742.992216233,-1601.12686404
CC1(C)OC11CCC1=O,3.2874,77.6,-0.2407,-0.0369,0.2038,1154.3823,0.155979,34.597,-1863.3089093661,-1874.363735419,-1885.032015928,-1735.049207311
Cn1c(=O)oc(n1)O,1.4168,52.55,-0.23,0.0281,0.2581,855.2441,0.083887,25.269,-1213.215860456,-1219.359801075,-1225.878364567,-1131.909519326
COC1C2CC2CC1C,1.0825,85.02,-0.248,0.076,0.324,1199.604,0.206556,35.223,-2159.510100109,-2174.2502865191,-2187.291178557,-2004.5737354461
CC12CC(N1)C2(O)C=O,2.4131,72.82,-0.2517,-0.0371,0.2146,1012.3625,0.146247,32.381,-1713.3982642841,-1724.0828600271,-1734.1587720401,-1591.0873475491
OC1(C#C)C2NC(=O)C12,3.3652,70.3,-0.2476,-0.0144,0.2332,1087.751,0.09907,30.564,-1465.8001556271,-1473.205389336,-1480.90868982,-1369.7341753081
CC1CC(=O)NC2CC12,3.8042,79.17,-0.2298,0.0326,0.2624,1162.1146,0.172962,32.541,-1950.9725441751,-1963.570414859,-1974.832318882,-1815.2392099301
Cc1c(nc(n1C)N)O,2.9158,76.56,-0.1703,0.0494,0.2196,1186.801,0.148013,34.887,-1732.69667607,-1742.664029026,-1752.73931353,-1610.516908716
Cc1c(nc(o1)N)NC,0.8633,78.11,-0.1694,0.0431,0.2125,1289.5262,0.147986,34.334,-1726.348167517,-1736.3475234321,-1746.423435445,-1604.558083252
CC1C2C=CC(C)C12O,1.3401,83.09,-0.2227,0.0182,0.2409,1073.3724,0.18192,35.575,-2036.1694411051,-2049.1739376211,-2061.028837649,-1894.1214837931
OC1C2CCOCC12,2.4044,66.35,-0.2296,0.0736,0.3032,804.5037,0.156741,27.259,-1702.3177103621,-1714.075974004,-1724.152513526,-1581.138819863
Cn1cc(nc1)C#C,4.5293,74.5,-0.2142,0.0046,0.2189,1025.3779,0.107701,27.034,-1468.801531174,-1476.555659887,-1484.260215389,-1375.108162384
C1C2CC=CCCOC12,0.9543,84.21,-0.2277,0.0193,0.2471,1135.2957,0.184789,32.022,-2028.30989088,-2042.0391602911,-2053.894060319,-1885.7392185711
C1CN2C(=O)COC2=N1,0.9069,68.35,-0.2443,-0.0067,0.2376,1011.7647,0.115847,25.851,-1548.6332261541,-1557.534441319,-1565.830737808,-1445.345872263
CCCCn1cncn1,3.4062,81.05,-0.2591,0.012,0.271,1748.5902,0.17296,32.001,-1900.6745602801,-1912.7773263631,-1924.039230386,-1766.216951832
C#CC1COCC1C#N,2.9825,73.89,-0.2732,0.0174,0.2906,1129.6071,0.124601,30.546,-1661.9362511941,-1670.890177115,-1679.780097118,-1553.877946376
CCc1nc(n(n1)C)C,2.9422,83.03,-0.2385,0.0178,0.2563,1391.2556,0.171021,34.456,-1911.005240947,-1922.5206586061,-1933.782562629,-1777.3157035151
CCC1OCC1C=O,1.3059,68.81,-0.249,-0.0334,0.2155,1105.3954,0.15221,30.123,-1705.9742053051,-1716.540829356,-1726.616741369,-1587.146591029
NC(=O)N1CCNC1=N,4.2156,71.37,-0.2371,0.028,0.2651,1120.4271,0.13914,31.12,-1636.434912943,-1646.347672616,-1655.830588624,-1520.087214235
CC1CC=CC2CC2C1,0.3319,90.51,-0.2316,0.018,0.2496,1209.9208,0.208126,34.28,-2217.364547382,-2232.5408525471,-2245.581744585,-2061.972611185
CC#CC(C)C(C)O,1.2845,80.12,-0.2363,0.0592,0.2955,1370.3266,0.173803,36.738,-1877.001783255,-1888.1545007121,-1899.417032244,-1746.416532846
CC1=NC=CC(=N)O1,2.0261,68.95,-0.233,-0.0517,0.1813,875.8716,0.108215,25.623,-1443.518566055,-1451.6077845741,-1459.312340076,-1349.123014694
CCN1CCOC(=O)C1,4.5681,76.6,-0.2322,0.0139,0.2461,1335.3674,0.171635,32.764,-1893.5266052611,-1905.7335378381,-1916.995441861,-1758.363676697
O=CC1C2C3CC1OC23,2.0658,70.34,-0.2419,-0.0278,0.2141,939.1589,0.137913,26.699,-1737.8083643841,-1748.6899979531,-1758.172913961,-1621.5089838691
CN1C(C#N)C11CCC1,3.3018,81.22,-0.2469,0.0125,0.2594,1167.4846,0.158906,32.965,-1849.483631078,-1860.780675605,-1871.449583623,-1721.028146215
CCc1cc([nH]n1)CO,1.8352,79.33,-0.2344,0.0186,0.2531,1551.5076,0.160453,33.407,-1831.059339329,-1842.1273430711,-1852.796251089,-1703.3028994921
Cc1cocc1CC#C,0.7006,79.27,-0.2199,0.0207,0.2406,1228.4809,0.134853,32.458,-1786.912198652,-1796.502418699,-1805.985334707,-1672.293287239
CC1(O)C(O)C(=O)C1O,1.3558,64.37,-0.2501,-0.0424,0.2077,1062.4013,0.1319,35.851,-1629.9558825181,-1638.904788367,-1648.387704375,-1514.697539434
C1CC1OCC(=O)CO,3.73,73.27,-0.2634,-0.0274,0.2361,1705.2921,0.156079,34.619,-1799.5577600201,-1810.287536411,-1820.956444429,-1672.789646858
CC1=C2COC2C2CC12,1.8229,82.0,-0.223,0.0061,0.2291,1033.6444,0.160387,30.186,-1885.165675345,-1897.265931392,-1907.93483941,-1755.906351453
CC(C1CO1)C(N)=O,3.6389,64.56,-0.2469,0.0258,0.2726,1034.4428,0.140663,31.587,-1608.5490404921,-1617.98175578,-1627.464671788,-1496.275130212
CC1C2OC2(C#N)C1O,4.3396,70.72,-0.277,-0.0101,0.2668,1124.6942,0.123068,31.272,-1607.0229386041,-1615.944861566,-1624.83415406,-1497.998897435
CCC1=CC(C)OCC1,1.2867,89.64,-0.2329,0.0248,0.2577,1466.991,0.20591,36.286,-2177.623774903,-2192.0483242861,-2205.089216324,-2023.30236906
OC1(CCCOC1)C#C,0.4265,76.69,-0.2427,0.031,0.2737,1098.0082,0.158792,34.141,-1842.7899925751,-1854.187438542,-1864.855719051,-1713.910311628
CC1C2CCC12C#C,0.8925,80.07,-0.2268,0.0405,0.2673,959.4081,0.153228,30.797,-1779.712160386,-1790.746906151,-1800.823445673,-1659.7600499821
O=CC12C3CN1CCC23,3.0992,76.55,-0.2361,-0.0262,0.2098,1005.7402,0.149446,28.409,-1784.3488243871,-1795.8083937451,-1805.884305758,-1661.364590495
Cc1nnc2n1cn[nH]2,3.9048,68.69,-0.2244,-0.0189,0.2055,974.8993,0.103786,26.192,-1409.440434792,-1417.476942555,-1425.180243039,-1312.039115321
CC12CC3C1CC23,0.2121,68.53,-0.28,0.106,0.386,633.3115,0.149302,24.129,-1621.461293185,-1632.852464062,-1642.336635088,-1509.033015691
CC1OC1C1OC1C#C,0.2842,76.12,-0.2631,0.0142,0.2774,1376.1539,0.132689,33.051,-1685.411990393,-1694.8120752131,-1704.294991221,-1570.994509369
COC1COC(=N)C=C1,3.345,78.76,-0.2525,-0.0361,0.2163,1347.9577,0.148196,31.368,-1753.022947598,-1763.66424522,-1773.740157233,-1630.9718195891
C1OC23CC(C2)COC13,1.5505,74.09,-0.2447,0.072,0.3168,935.0118,0.162231,27.993,-1833.8611670141,-1846.6083848401,-1857.277292858,-1703.5306852591
CC1(CC(C1)(CO)O)C,2.4225,81.47,-0.2549,0.0587,0.3136,1354.2229,0.203261,39.841,-2109.6808654371,-2123.6623934661,-2136.702657995,-1955.0651578731
NC1=CC=C(O1)C1CO1,2.0065,75.56,-0.1865,0.0185,0.205,1237.0975,0.124834,29.993,-1625.9937906921,-1635.17550238,-1644.065422383,-1516.934609019
C#CC1=CCC(=O)C1,2.2653,73.35,-0.2408,-0.0318,0.209,1033.2167,0.105875,27.247,-1515.504516008,-1523.36594876,-1531.070504262,-1422.0853686511
C1C2C3N1C1C2CC=C31,2.3807,80.7,-0.2076,-0.046,0.1616,831.7452,0.150663,25.773,-1773.157828881,-1785.534816397,-1795.61072841,-1649.106829689
C1C2OC=NC3CC12C3,1.7432,76.1,-0.2402,0.0097,0.2498,900.7754,0.150433,27.846,-1770.295760332,-1782.168230612,-1792.244142625,-1646.523375136
C#CCN1CC1C1CO1,2.2306,78.67,-0.2337,0.0462,0.28,1383.4805,0.145669,32.873,-1736.5677790911,-1746.9430128971,-1757.01892491,-1615.257739211
O=C1CC2OC2C1C#N,6.2082,65.46,-0.2751,-0.0482,0.227,1006.0739,0.100844,27.228,-1510.4323607611,-1518.241082757,-1525.944383241,-1414.4347789231
CC1=C2CCCC2OC1,1.8336,85.92,-0.2199,0.022,0.2419,1190.5909,0.184168,32.127,-2053.1209692311,-2066.5138938181,-2078.368793846,-1911.2468319121
CC12CC3(C1)NC(=O)C23,3.5133,78.12,-0.2462,0.0028,0.249,1082.5513,0.147728,30.481,-1743.611567616,-1754.8828842741,-1764.958796287,-1620.5783880221
CC1CCC=C(C)CC1,0.2548,95.34,-0.223,0.0306,0.2536,1447.1908,0.230217,37.717,-2360.0368761491,-2376.2328834391,-2390.459767487,-2192.1857487571
CC1C(C)C1N1CC1C,1.1479,90.92,-0.2199,0.084,0.3039,1379.7694,0.215873,38.712,-2204.1968985261,-2218.9979533091,-2232.631213843,-2043.7139818121
CC1CCC(O)(C1)C=O,2.9081,78.39,-0.2516,-0.0227,0.2289,1246.9077,0.180993,35.93,-2005.1416310911,-2017.7809173691,-2029.635817397,-1863.999796775
OCCC12CC1C1CN21,1.8623,78.6,-0.219,0.0676,0.2867,1355.8244,0.17064,33.134,-1866.4037837541,-1878.7870463601,-1890.048950383,-1731.2502678251
c1[nH]c(c(n1)N)N(=O)=O,3.4137,69.0,-0.2243,-0.0694,0.1549,1019.4558,0.090978,27.664,-1270.93162824,-1277.82167706,-1284.932609048,-1180.340663946
CC1C2C3C2C1C3CO,1.3842,81.85,-0.2441,0.0794,0.3235,1207.2825,0.182875,33.286,-2002.767764544,-2016.0922906501,-2027.947190678,-1860.8264837621
[O-]C(=O)C12CC(C1)[NH2+]C2,14.1697,73.83,-0.1678,-0.0132,0.1546,1068.5287,0.150296,29.517,-1720.768357489,-1731.9970035351,-1742.072288039,-1598.102898169
OCCC1NCC1C#N,4.2914,76.26,-0.2469,0.0233,0.2702,1471.8883,0.159825,33.581,-1803.4815737971,-1814.4592162431,-1825.128124261,-1675.6535979341
CNC(=O)C1CC(=N)O1,2.2797,71.54,-0.2525,0.0137,0.2661,1330.8099,0.135771,31.909,-1658.8752622921,-1668.302957508,-1677.785873516,-1544.059940562
O=C1CC2(CN2)CCO1,3.7763,72.0,-0.2529,0.0106,0.2635,1119.7869,0.149486,29.966,-1760.9496412861,-1772.0672182391,-1782.143130252,-1638.2421388631
NC(=N)C(O)(C=O)C#C,5.4092,69.12,-0.2507,-0.0245,0.2262,1071.85,0.108626,35.39,-1488.334003817,-1495.503294142,-1503.799590631,-1386.806185162
CC(C)CC1CCCO1,1.5895,89.84,-0.2418,0.0838,0.3256,1660.6431,0.228946,37.896,-2302.6712583871,-2318.3715335671,-2332.597790106,-2137.0835559581
CC1COC(=N)C2CC12,3.2502,80.22,-0.2518,0.021,0.2727,1103.7487,0.173087,31.896,-1931.497174851,-1944.172229142,-1955.434133165,-1795.8680071
Cn1c(coc1=O)C#C,4.2649,73.25,-0.2168,-0.0287,0.1881,1118.0486,0.10004,29.935,-1514.1566266761,-1521.380510284,-1529.084438277,-1418.590143521
OCC(O)CC(O)CO,1.884,71.64,-0.2577,0.0471,0.3048,1828.5026,0.180907,38.539,-1877.3506782591,-1889.432109036,-1901.287009064,-1736.3970966431
CC1CC23CC2(C1)OC3,1.7781,80.9,-0.2168,0.0679,0.2847,1113.0827,0.183577,32.152,-2012.3140589611,-2026.0125804311,-2037.867480459,-1869.824962822
C1CC23C1OC21CN3C1,0.7424,76.56,-0.2241,0.0369,0.261,906.9861,0.148379,28.14,-1686.522681323,-1698.3562460451,-1708.431530549,-1562.814302045
CC1CC(=O)C(O1)C#N,4.5831,69.67,-0.2687,-0.0526,0.2161,1162.6605,0.12322,30.721,-1646.6212665401,-1655.51306907,-1664.4029890731,-1538.0176564011
OCC12CN(C1)C2,2.977,60.9,-0.2247,0.0665,0.2913,718.6605,0.137845,24.584,-1443.5769243921,-1453.694251999,-1462.58542702,-1338.118389361
CC1C2OC1(C)CC2=O,3.2783,75.36,-0.2293,-0.0155,0.2138,1088.1886,0.158197,32.646,-1866.1138745961,-1877.7579316001,-1888.426839618,-1736.967502324
CN1CC2(O)CC=CC12,1.1401,80.71,-0.2067,0.0198,0.2265,1096.2884,0.170814,33.053,-1913.427425687,-1925.8815968101,-1937.142873324,-1777.815200679
OCC1C2OCC12C=O,1.6747,70.86,-0.254,-0.0321,0.2218,1257.6941,0.13459,31.329,-1656.8000900291,-1666.470003719,-1675.952919727,-1541.696114159
CC1(C)C2CC1N2C=O,4.3524,81.96,-0.2299,0.0287,0.2586,1147.5858,0.169752,33.774,-1895.0514521311,-1907.273444924,-1918.535348947,-1759.6946232861
CC1(O)C2NC1C1NC21,4.0557,74.25,-0.2398,0.0645,0.3044,943.6117,0.161506,30.269,-1769.141771281,-1781.5683320081,-1792.237240026,-1638.685160217
COC(=N)COCCO,2.3559,73.57,-0.2606,0.0303,0.2909,1674.2593,0.169633,36.08,-1816.721386188,-1828.032235913,-1839.294139936,-1682.749469706
O=C1COC(C1)C1CN1,2.1807,72.02,-0.2492,-0.0292,0.22,1279.7951,0.147917,30.4,-1741.8225394571,-1752.663384941,-1762.739296954,-1619.877460469
C1C=CC23OC(C=C2)C13,2.1769,76.45,-0.2319,-0.001,0.2309,873.71,0.137848,26.913,-1735.184749255,-1746.4221804271,-1755.905096435,-1618.1423980841
N=COCC1NC1C#C,3.4665,77.79,-0.2505,0.0189,0.2693,1487.1778,0.134672,32.993,-1643.3726524471,-1652.673590845,-1662.156506853,-1528.986546873
CC(=N[O-])C1(O)C[NH2+]C1,4.2104,76.49,-0.1985,-0.0113,0.1873,1188.7371,0.158219,34.473,-1709.4173471881,-1720.405029778,-1731.073937796,-1581.181490475
C#CC#Cc1cnno1,4.0987,90.24,-0.2586,-0.0868,0.1718,1580.5616,0.064912,26.464,-1264.662185821,-1269.8171722561,-1275.742112234,-1188.6645708311
CCCCCC1CC1,0.1216,86.68,-0.2695,0.0922,0.3617,1969.2406,0.222891,35.974,-2191.420815286,-2206.499856556,-2220.134372108,-2033.848285314
C#CC(=O)N1CCC1,4.2084,70.34,-0.2426,-0.0234,0.2192,1001.7056,0.118138,28.023,-1509.7483759511,-1517.9844315761,-1526.281983083,-1410.586266226
CCC1C(C)C1COC,0.9422,90.6,-0.2468,0.0788,0.3256,1706.976,0.226897,40.323,-2277.1485848301,-2292.2445688431,-2306.471452891,-2111.211359888
CCN1C(=O)CCC1=O,1.3266,73.58,-0.2564,-0.0148,0.2415,1155.9747,0.148317,31.576,-1812.1807310641,-1822.640051076,-1832.715963089,-1690.782839924
CNC1(C)COC1C#N,4.2018,75.87,-0.2374,0.0006,0.238,1185.4493,0.15828,34.556,-1800.6584108061,-1811.57455737,-1822.243465388,-1672.389296116
Cc1cc(coc1=O)N,5.0863,77.43,-0.2051,-0.0474,0.1578,1178.0301,0.124591,31.348,-1663.5564794321,-1672.5537034741,-1681.4429959681,-1554.326615311
CC(C)CC1(CC1)C#N,3.9489,86.59,-0.2816,0.0365,0.3181,1392.2549,0.192946,37.652,-2113.4346242751,-2126.6129407841,-2139.060209308,-1966.2329355461
CCc1cc(c([nH]1)O)O,1.2555,76.68,-0.1681,0.0551,0.2232,1385.0563,0.146717,35.386,-1769.8847419371,-1779.842054749,-1789.917966762,-1648.4197073341
O=CC12OC1C1OC21,2.7901,55.41,-0.2637,-0.0512,0.2125,781.6903,0.081404,23.478,-1223.933086667,-1230.6449229311,-1237.1634864231,-1142.597252614
CNc1cc(c[nH]1)C#N,6.5855,80.78,-0.2112,-0.002,0.2091,1418.3872,0.126428,30.844,-1658.0783258621,-1666.9563231941,-1675.846243197,-1549.496678538
CC1(O)C2CC1(N2)C=O,1.4708,72.63,-0.2492,-0.0425,0.2067,1020.5457,0.146299,32.798,-1708.7860731341,-1719.33073437,-1729.406646383,-1586.686626932
CC(N)(C#N)C#CCO,3.4186,78.35,-0.2634,0.0035,0.2669,1621.8365,0.133744,36.681,-1666.239080407,-1674.712334434,-1684.195250442,-1552.964293272
OC1C2CN3C2C3C1=O,2.4305,67.87,-0.2469,-0.0386,0.2083,907.2266,0.125792,27.383,-1606.432452635,-1616.3546249431,-1625.244544946,-1496.217399384
O=C1CN2C3CC2C13,2.3026,65.06,-0.224,-0.0185,0.2056,761.5524,0.120908,23.093,-1496.474678074,-1506.243110677,-1514.540662184,-1394.697738346
CC1(CC1)OCCC=O,2.8741,80.93,-0.2516,-0.0249,0.2267,1841.3963,0.178929,36.611,-1979.6848459791,-1991.8754633221,-2003.7303633501,-1839.872703234
N=C1CN2C=CN=C2O1,2.973,68.86,-0.2218,-0.0134,0.2084,1015.8275,0.104385,24.995,-1479.43404367,-1487.797483622,-1495.501411615,-1382.207171701
CC12CC3C(O1)C3(O)C2,2.4373,73.39,-0.2257,0.0764,0.3021,999.5682,0.160078,31.298,-1862.1881782921,-1874.3693830001,-1885.0382910181,-1732.266204896
NC1=NCC2COC1O2,1.1952,68.59,-0.2274,0.0225,0.2498,934.407,0.13953,28.271,-1646.030153062,-1656.706591188,-1666.189507196,-1528.895558068
CC1CC2NC12CC#N,4.5089,79.51,-0.241,0.0252,0.2662,1205.889,0.159474,32.82,-1849.906572144,-1861.297115512,-1871.96602353,-1721.506308073
C1CC2COCCC2=C1,1.254,84.28,-0.2248,0.0259,0.2506,1161.9476,0.185932,30.551,-2049.715477888,-2063.487417911,-2075.342317939,-1907.7741971061
CC(CC#N)C1OC1C,3.5778,79.76,-0.2742,0.0317,0.3059,1509.5421,0.168793,35.933,-1929.771525101,-1941.208504135,-1952.4704081581,-1796.02488435
CC(C)CC(C)C=O,2.8416,79.42,-0.2444,-0.0175,0.2269,1368.5875,0.197246,36.632,-2028.6838862441,-2041.7555262231,-2054.203422256,-1884.328578339
CC1CC(O)CC(=O)C1,1.6643,79.24,-0.2377,-0.0142,0.2235,1321.5294,0.182567,35.055,-2014.2787896401,-2027.2092400941,-2039.0641401221,-1872.554626972
CC1C2C1C1(CO1)C2C,1.8578,83.27,-0.2545,0.0853,0.3398,1219.1503,0.181372,34.414,-2010.988759953,-2024.0453397161,-2035.899612235,-1869.2282017631
CC1OC1C12CC(C1)O2,2.2468,76.41,-0.2411,0.0779,0.319,1142.6803,0.158122,31.327,-1805.3571981981,-1817.112324295,-1827.781232313,-1677.0422753511
CC#CC1CC2CC1O2,1.4425,84.44,-0.2318,0.0564,0.2882,1420.1855,0.159743,31.408,-1885.393461112,-1896.9339791311,-1907.602887149,-1758.4013272371
N#CC1C2CC3C2CC13,4.2526,79.12,-0.2896,0.034,0.3236,987.4751,0.15127,27.232,-1842.304300609,-1854.186811033,-1864.262723046,-1719.027020014
O=C1CC(CO1)C#C,3.804,63.43,-0.2671,0.0051,0.2722,1005.4596,0.107264,26.422,-1468.8736947091,-1476.819841176,-1484.524396678,-1375.08557206
C#CCc1c(nc[nH]1)O,2.258,73.11,-0.1971,0.0302,0.2273,1227.2342,0.112886,30.936,-1567.9611308631,-1576.035289166,-1584.332213164,-1466.1051250011
O=C1CC2CC1(O2)C#C,2.8101,72.08,-0.2359,-0.0254,0.2105,987.5068,0.111607,29.018,-1582.5689128741,-1591.246734835,-1599.543031324,-1479.7628583861
CNC(=O)C1OC2CC12,4.9692,72.64,-0.2383,0.018,0.2563,1222.804,0.147008,31.972,-1735.168434021,-1745.599516128,-1755.675428141,-1613.772425408
COCC1CC1C#CC,1.0512,89.96,-0.2294,0.0546,0.284,1815.1864,0.179917,37.174,-2009.096192809,-2020.937287639,-2032.792187667,-1870.642607049
CC1C(C=O)C1C(N)=O,5.3887,74.8,-0.2344,-0.0197,0.2147,1241.909,0.146007,34.897,-1772.5416150431,-1782.367150965,-1792.443062978,-1651.562272406
COCC(=O)C1CCO1,3.0897,71.91,-0.2293,-0.0219,0.2074,1419.1303,0.156887,33.298,-1794.6700924191,-1805.452579566,-1816.120860075,-1667.888174059
O=C1C2C3C2N2C3CC12,2.818,70.61,-0.2292,-0.017,0.2122,832.4693,0.127336,24.755,-1650.820556768,-1661.35517786,-1670.245097863,-1540.183817469
CC1(CC1)C(=O)CCO,1.2438,79.93,-0.2424,-0.0099,0.2324,1574.9637,0.18005,37.309,-1991.872953286,-2004.0754933001,-2015.930393328,-1851.639124493
CC(O)C1=CNC=C1C,2.4055,81.8,-0.2001,0.0501,0.2502,1263.124,0.170897,35.848,-1951.783913312,-1963.597397746,-1974.859301769,-1817.062123575
O=C1OC2(CCC12)C#N,4.3251,66.69,-0.2959,-0.02,0.2759,1027.2514,0.101337,27.177,-1511.9427749241,-1519.798560095,-1527.502488088,-1415.69167945
CC12CC1CCC1OC21,1.7725,81.01,-0.2488,0.0891,0.3379,1049.1697,0.184259,32.203,-2032.9321221741,-2046.6507239321,-2058.50562396,-1890.2585383891
OCC(O)C1=NNC=C1,4.8427,70.21,-0.2425,0.0083,0.2508,1316.2558,0.137703,31.312,-1646.817049348,-1656.621877473,-1666.104793481,-1531.313977754
C1CN(C1)C(=O)CC=O,4.3301,75.58,-0.242,-0.0243,0.2178,1452.0041,0.146313,31.901,-1764.5559355091,-1774.62055236,-1784.695836864,-1644.523503953
c1n[nH]c2n1nc(n2)O,2.4663,61.39,-0.2404,-0.0054,0.235,973.7826,0.081815,23.917,-1238.968829816,-1245.750947088,-1252.268883071,-1154.085059877
C(COC=O)C#N,0.4477,52.78,-0.2985,-0.0124,0.2861,1110.9398,0.089019,23.808,-1220.1033992401,-1226.129368167,-1232.648559168,-1142.502498755
COC1C2CC1(C)C2C,0.9446,87.24,-0.2446,0.098,0.3425,1271.5164,0.204458,36.879,-2132.0515612871,-2146.351236379,-2159.392128417,-1977.6153212971
CC1=NOC(=N)C=C1F,2.7997,70.77,-0.2413,-0.0736,0.1677,1122.2074,0.099366,28.933,-1425.74437363,-1433.310249643,-1441.014177636,-1329.4982982281
c1cnc([nH]1)OC(=O)N,2.9492,64.96,-0.2119,0.0207,0.2326,1196.8985,0.102517,28.725,-1453.109413611,-1460.539120171,-1468.243048164,-1357.060376035
CCCC(C#C)N1CC1,1.184,89.37,-0.236,0.0469,0.2829,1549.0965,0.191776,37.977,-2061.941235735,-2074.9971879891,-2087.445084022,-1914.9980807141
NC1=C(C[NH2+]C1)C([O-])=O,14.5266,75.88,-0.1734,-0.0214,0.1521,1168.9128,0.138466,30.679,-1627.9911518391,-1637.9183442191,-1647.401260227,-1512.05196149
CN=C1OCC1(O)C#C,0.9268,74.3,-0.257,-0.0009,0.2561,1188.5554,0.121137,33.706,-1590.681349226,-1598.893559509,-1607.783479512,-1482.752311262
CC(O)C1OCC1(C)O,1.2334,74.6,-0.2449,0.0593,0.3042,1255.0245,0.17949,38.173,-1924.4364435831,-1936.6628289391,-1948.5177289671,-1783.1910702821
CCCCCCO,1.3734,72.02,-0.2613,0.0815,0.3428,1637.1265,0.193562,32.999,-1868.2881932811,-1880.9607375361,-1892.816892582,-1732.254909734
CC1OCC1(C=O)C=O,2.7005,70.06,-0.2641,-0.0644,0.1997,1101.7934,0.132532,32.331,-1681.0583329511,-1690.332288462,-1699.81520447,-1566.6050839141
CC12CN1C1(C)COC21,0.6121,78.4,-0.2266,0.0568,0.2834,1044.876,0.170234,32.919,-1883.7638202391,-1896.3284329461,-1907.590336969,-1747.728654165
Cc1c(n[nH]n1)C2CC2,0.6368,78.78,-0.2328,0.0034,0.2363,1217.0128,0.149534,30.72,-1756.552058214,-1767.276814533,-1777.352726546,-1634.665965072
C1OC2COC3C1C23,1.7234,62.22,-0.2368,0.0826,0.3195,685.7536,0.133734,23.048,-1577.403258786,-1588.072166804,-1596.962714316,-1468.968448568
OC1C2C(=O)NC12C=O,4.0047,64.56,-0.2616,-0.0479,0.2137,1068.4836,0.099259,29.486,-1442.6795865221,-1450.0390120741,-1457.7423125581,-1346.6757295941
CC12OC1(C)C1OC21,0.5233,63.56,-0.2432,0.0625,0.3057,802.047,0.128118,28.481,-1547.4509991981,-1556.970938237,-1565.861485749,-1440.074169154
CN=C1CC(C)CO1,2.7494,75.13,-0.2392,0.0367,0.2759,1164.3462,0.165627,30.733,-1793.320948069,-1804.8118928771,-1815.481428404,-1667.447662741
OCCC12CC(C1)OC2,1.479,77.99,-0.2363,0.0754,0.3117,1380.8659,0.183407,32.997,-1968.9481669891,-1982.233160028,-1994.088060056,-1827.1850987631
CCC(C)C1=NCCO1,1.1699,83.8,-0.2392,0.0314,0.2706,1497.6814,0.194244,35.48,-2072.06609345,-2085.3730493041,-2097.820945337,-1924.9905340301
c1c(nnc(n1)O)N,4.3305,60.81,-0.2284,-0.0673,0.1611,857.1968,0.085761,24.529,-1204.448304708,-1211.082957365,-1217.601520857,-1122.283531266
C#CC#CCCO,1.5608,71.27,-0.2428,-0.0122,0.2306,1316.7682,0.099537,27.659,-1325.498555862,-1332.010844264,-1339.12303127,-1241.542244225
CC1CN1C(=O)CC=O,2.8565,74.75,-0.2505,-0.0322,0.2183,1342.4987,0.144863,33.438,-1757.118698841,-1767.062833964,-1777.138745977,-1636.791338055
NC(=O)N1CC(O)C1=N,2.628,68.74,-0.2582,-0.0138,0.2445,1210.8973,0.12448,32.29,-1544.619051081,-1553.1933340571,-1562.08325406,-1435.75314218
CC12C3N1C1=NC2C3=C1,4.8989,80.15,-0.2137,-0.088,0.1257,986.3125,0.109664,30.408,-1528.062853625,-1536.288869106,-1544.585793104,-1425.613851758
CC(C#N)C(=O)C1CC1,5.9979,77.93,-0.2648,-0.0344,0.2304,1370.9799,0.146234,33.585,-1815.689133883,-1825.7342979551,-1835.810209968,-1695.036723435
CCC1NC1C(N)=O,4.5759,69.87,-0.241,0.0226,0.2636,1140.4135,0.153357,32.386,-1671.3746140631,-1681.6387787761,-1691.715318298,-1552.1899471661
CN(C=O)c1c[nH]cn1,6.4929,74.43,-0.2071,0.0177,0.2247,1245.7079,0.126174,29.762,-1616.702264929,-1625.784830195,-1634.674122689,-1507.479930916
CC#CC1CC(O)C1,1.5384,77.81,-0.2391,0.0561,0.2952,1452.7823,0.152496,31.946,-1741.725903071,-1752.0578387561,-1762.134378278,-1623.967564131
NC1=CC=C(N1)OC=N,3.0329,76.96,-0.1868,0.0152,0.2021,1452.5937,0.125161,31.636,-1590.563377534,-1599.291400215,-1608.181320218,-1481.88132877
COC1CCC2OC12C,2.5655,78.5,-0.2463,0.0804,0.3267,1200.0922,0.181784,34.321,-1982.7784653491,-1995.723976019,-2007.578876047,-1841.0411249921
CC#CC1(N)CNC1=O,3.2896,79.19,-0.2363,0.0197,0.2559,1358.6698,0.134882,34.423,-1681.5044918501,-1690.3724490381,-1699.8553650461,-1568.054629704
CCC1=NCC(=NC)N1,3.4324,84.59,-0.2204,0.0038,0.2242,1520.8648,0.170393,34.977,-1901.475261764,-1913.0270749451,-1924.288351459,-1767.2096710701
CC(=O)CC1CCC1,2.4479,75.55,-0.241,-0.0078,0.2332,1267.6588,0.175663,32.009,-1898.887414648,-1911.043518996,-1922.306050528,-1767.204023489
O=C1N2CC2CC11CC1,4.0559,75.77,-0.2473,-0.0072,0.2401,1011.6649,0.149139,29.409,-1800.770734917,-1812.083467169,-1822.159379182,-1678.0494272961
C1CC1C#CC2COC2,2.175,87.88,-0.2339,0.0406,0.2746,1939.1368,0.159213,32.145,-1871.706234804,-1882.9154280711,-1893.584336089,-1745.2167356381
CC1C(C)C1(CO)C=O,3.4417,80.7,-0.2531,-0.0245,0.2286,1251.8462,0.180367,37.376,-1989.315854111,-2001.5221591791,-2013.376431698,-1848.4789891691
CC1C2C1C(C)=CC2=O,4.2599,84.29,-0.2298,-0.041,0.1888,1231.1212,0.159022,32.66,-1936.2342402921,-1947.7440103701,-1958.412918388,-1807.6670588271
CC1=CC2CC1(O)CO2,2.4466,75.43,-0.2331,0.0121,0.2452,990.1276,0.159872,31.893,-1862.5508784941,-1874.4528416971,-1885.1217497151,-1733.0499636371
COC1CCNC(=O)O1,4.4462,69.58,-0.2533,0.0555,0.3087,1241.5971,0.148561,31.568,-1728.820552977,-1739.308738403,-1749.384650416,-1606.8710814261
COCCC1CN1C=O,3.6579,78.47,-0.2516,0.0015,0.2531,1743.8171,0.169016,34.565,-1862.0896593791,-1873.58499675,-1884.846273264,-1728.3141532141
C1CN=COC(=O)C=C1,3.0617,72.22,-0.2676,-0.039,0.2287,1025.0244,0.125437,28.525,-1643.356964722,-1652.827958059,-1661.717250553,-1533.909982487
CCc1cc(co1)N,1.4957,72.19,-0.1873,0.0318,0.219,1120.7969,0.142881,30.085,-1670.5406546021,-1680.5500506611,-1690.033594178,-1557.3311284031
CN1C(=N)COC1=N,2.3061,66.05,-0.2372,0.0052,0.2424,864.8333,0.120519,26.934,-1451.580801687,-1460.160104735,-1468.457656242,-1350.95157592
CC1C2C3CC1(C)C2O3,1.7813,80.99,-0.2324,0.0853,0.3177,1023.0113,0.183484,32.049,-2017.545601494,-2031.2949511931,-2043.149851221,-1874.8469173491
c1c(nc(cn1)O)O,2.6595,60.3,-0.2324,-0.0396,0.1928,830.1282,0.086207,23.565,-1280.555106264,-1287.41001458,-1293.928578072,-1198.5503476171
O=COC1C2CC1C=C2,3.7618,75.26,-0.2455,-0.004,0.2415,1256.4807,0.136526,28.43,-1727.076705466,-1737.499002447,-1746.981290946,-1611.6382672991
OC1=C(F)C(=N)C=CN1,5.2196,70.49,-0.1925,-0.0061,0.1864,1046.4002,0.10181,29.396,-1451.06436178,-1458.7030288371,-1466.406329321,-1354.488216644
CC12C3OC1C3C2C=O,1.3316,73.42,-0.2471,-0.0301,0.2171,1107.4811,0.133994,29.799,-1683.5589563161,-1693.7478199491,-1703.230735957,-1567.840021626
OC1C2CC1CCCC2,1.3839,84.12,-0.249,0.0787,0.3277,1140.073,0.209068,33.586,-2165.5505017431,-2180.9106670451,-2193.951559083,-2009.586904847
C#CCCC#CCC#C,0.4968,89.65,-0.2519,0.0338,0.2858,2249.4056,0.131964,36.266,-1778.605862019,-1787.1707323601,-1796.653648368,-1667.1464584211
CCC1C2(C)COC12C,1.6449,86.62,-0.2228,0.0832,0.306,1285.1503,0.203763,37.888,-2148.7922463891,-2162.8559780971,-2175.896242626,-1994.6308553411
CCCCCNC=O,3.7027,77.45,-0.2488,0.0346,0.2834,1891.7195,0.187945,34.476,-1925.8257485091,-1938.1770081561,-1950.031908184,-1788.4037875451
CC1N2CCC(C2)C1=O,2.1022,77.16,-0.2136,-0.012,0.2016,995.1993,0.173771,30.606,-1939.607728676,-1952.5752021611,-1963.837106184,-1803.42321546
OC12CC(O)(C1)C1OC21,3.342,66.41,-0.2555,0.0647,0.3202,956.2028,0.135369,30.792,-1650.2432484881,-1660.70884359,-1670.191759598,-1533.3941700891
O=C1C2CC2C=C1C#N,6.6022,75.47,-0.2648,-0.0856,0.1792,1069.2611,0.102267,27.023,-1572.1735987801,-1580.1391980261,-1587.843126019,-1475.9651739181
C1N2CC3OCOCC123,2.6891,71.3,-0.2359,0.0831,0.319,977.8657,0.150033,27.871,-1716.1812666991,-1727.844776482,-1737.920688495,-1592.602154275
COC(=N)CCCCO,1.375,80.97,-0.2588,0.0369,0.2956,2396.4426,0.192491,38.407,-2003.5370905781,-2016.102330794,-2028.550226827,-1857.235249755
CC12C(O)C1OC2(C)C,1.9019,77.87,-0.2286,0.0713,0.2999,1090.7166,0.180024,36.997,-1966.298196482,-1979.0184314211,-1990.8733314491,-1824.234551445
C1CC2CCCC(C1)C2,0.0015,90.27,-0.2774,0.0697,0.347,1083.0047,0.23553,32.565,-2368.0752664391,-2385.5708448681,-2399.797728916,-2198.6302661871
CC(CO)CC#CCO,1.4845,85.11,-0.2422,0.0366,0.2788,2220.1677,0.179141,39.577,-1961.935753914,-1973.321904719,-1985.176177238,-1823.870596225
CCC1CC(C1)OC,1.055,79.25,-0.2427,0.0859,0.3286,1392.6622,0.199259,33.991,-2005.3719268941,-2019.0685658371,-2031.517089379,-1859.9925243011
C1CC1(COC=O)O,3.3724,62.67,-0.275,0.0056,0.2805,1121.9188,0.128497,29.787,-1536.592583462,-1545.565334653,-1554.455882165,-1430.473281454
OC12CC1OC(C2)C#C,2.4786,74.31,-0.2335,0.032,0.2655,1196.8838,0.134467,32.338,-1699.190833015,-1709.1054752151,-1718.587763714,-1583.56288713
CN=COc1ccon1,1.4684,73.42,-0.2568,-0.0218,0.235,1543.5958,0.111857,28.803,-1502.751023092,-1510.906130056,-1519.203054054,-1400.933295279
CC1=CC2C3CC1C23C,0.4404,88.02,-0.2072,0.0276,0.2348,1099.12,0.183267,32.841,-2082.605107105,-2096.1461238161,-2108.001023844,-1940.3990175251
CCOC(=N)C1OC1C,1.4339,78.18,-0.2609,0.0119,0.2728,1402.849,0.16886,35.579,-1870.1274221601,-1881.628407112,-1892.8903111351,-1736.0444365851
FC(F)(F)C12CC1OC2,0.9748,53.94,-0.2564,0.0578,0.3141,1012.8121,0.097212,27.855,-1374.5647395901,-1382.2969054881,-1390.000205972,-1278.7754907401
O=CC1COCC2NC12,3.5414,72.28,-0.2377,-0.0268,0.2109,1160.8062,0.149134,29.709,-1737.256783973,-1748.275214504,-1758.351126517,-1614.975360161
Cc1c(cnn1C)OC,1.4138,80.67,-0.1975,0.0288,0.2263,1292.7808,0.158766,33.942,-1823.2060641941,-1833.970981089,-1844.639261598,-1695.449624357
c1coccc1=O,3.7714,54.33,-0.2372,-0.0374,0.1998,617.7884,0.080615,19.508,-1212.621609433,-1219.133897835,-1225.060092831,-1139.659255476
COCC(C)CC1CO1,2.3716,83.81,-0.2532,0.0832,0.3364,1918.9454,0.203325,37.883,-2092.6044630201,-2106.2954543821,-2119.33634642,-1939.57384319
CC(O)(C#C)C(=O)CO,3.6329,71.21,-0.2632,-0.0385,0.2247,1227.7744,0.130518,37.46,-1667.7896551461,-1676.3375827441,-1685.820498752,-1553.7216966351
Cc1c2c([nH]cn2)no1,2.2697,71.1,-0.2233,-0.0278,0.1954,998.5593,0.103206,26.365,-1457.372082248,-1465.401059903,-1473.104987896,-1360.496615319
CC1OC2CC(C)(C)C12,1.6665,85.15,-0.2339,0.0735,0.3074,1186.229,0.20461,36.53,-2148.149677173,-2162.7078859731,-2175.748778011,-1993.46431611
N=C1NCC(=O)N1,0.8473,53.3,-0.2398,-0.0025,0.2373,676.2596,0.092663,22.224,-1188.758069672,-1195.660041163,-1202.179232164,-1108.95900516
OC(C#N)C1CC2CN12,4.3362,72.01,-0.2503,0.006,0.2563,1181.4183,0.136051,31.125,-1657.63404949,-1667.463977975,-1676.946893983,-1542.19121876
CC12OC1CC21CCO1,0.7447,74.83,-0.2348,0.0755,0.3102,1052.9487,0.158008,31.743,-1830.4870511211,-1842.124205526,-1852.793113544,-1701.724714357
CCN1CC11CNC1=O,4.5372,78.5,-0.2322,0.0238,0.2561,1344.6671,0.158559,33.348,-1806.567663059,-1817.709712863,-1828.378620881,-1678.190616821
C1CC2CC1CN=CO2,2.3804,78.24,-0.2352,0.0326,0.2679,969.6168,0.175049,29.207,-1942.1642003421,-1955.3305941801,-1966.592498203,-1806.0882461831
CC1=CC(=O)OCOC1,5.2331,73.13,-0.2624,-0.044,0.2183,1164.9282,0.136334,30.278,-1708.2784183531,-1718.2282010571,-1727.7111170651,-1592.65549254
CCC1CC(=O)N1C,3.8258,73.42,-0.2383,0.0395,0.2778,1092.546,0.164807,31.704,-1797.145615424,-1808.436384861,-1819.105920388,-1671.1687911111
C#CCc1ccc([nH]1)N,1.2086,81.81,-0.1806,0.0464,0.227,1344.0088,0.13619,33.51,-1739.369606776,-1748.8054596091,-1758.288375617,-1624.755715435
Cn1cc(nc1)OC=O,6.911,70.97,-0.227,0.0051,0.2321,1430.4289,0.112889,28.92,-1548.103608558,-1556.181531915,-1564.478455913,-1446.072527685
CCC1=NC(=N)ON=N1,2.497,72.74,-0.2693,-0.1099,0.1594,1197.2353,0.110599,29.973,-1440.35278315,-1448.391800949,-1456.688724947,-1338.087013911
O=CCC12CC(C1)O2,2.9518,65.57,-0.2431,-0.026,0.2171,991.0781,0.128982,26.969,-1548.2993913661,-1557.9034166111,-1566.793964123,-1441.751500711
CCN1C2C=CC(=O)C12,3.0813,77.83,-0.2321,-0.0664,0.1658,1120.0818,0.147739,30.801,-1797.182638455,-1808.08560733,-1818.161519343,-1675.032991533
C1CC11OC2CCC1O2,1.5973,73.71,-0.2325,0.0873,0.3198,975.1869,0.161525,28.87,-1858.5994543211,-1871.105081182,-1881.7739892,-1728.67434338
C1C(=C(CO1)C#N)C#N,4.1279,74.98,-0.2802,-0.1032,0.177,1144.1032,0.089697,27.381,-1455.8911610081,-1462.366426379,-1469.477358367,-1367.962089892
C1COC(O1)(CO)C#N,4.8631,64.49,-0.2848,0.0166,0.3014,1060.4889,0.123715,30.846,-1573.3696309341,-1582.090751016,-1590.98004351,-1464.901562739
CCC(C#C)C1CCO1,1.4573,83.95,-0.2432,0.0526,0.2958,1344.2814,0.180765,36.048,-2008.2233277901,-2020.6680862781,-2032.522986306,-1867.7504180681
c1c(nc(cn1)F)C#N,3.4801,67.36,-0.2948,-0.0987,0.1961,1101.4832,0.067134,24.087,-1282.595765532,-1288.224521262,-1294.14946124,-1205.726540541
CCOC=NCC(=O)N,2.0638,77.2,-0.2384,0.013,0.2514,1683.2642,0.157235,36.263,-1782.1418752341,-1792.447455541,-1803.116363559,-1655.322933843
COC(=O)c1conn1,1.953,62.66,-0.2917,-0.0594,0.2323,1237.8664,0.087913,27.506,-1340.2851779381,-1346.7736209981,-1353.883925477,-1251.0697133721
CC(N)C(O)(C#N)C#N,5.841,69.47,-0.2937,-0.025,0.2686,1113.7883,0.122759,34.773,-1582.247628266,-1590.439758261,-1599.329678264,-1473.544244196
CC1OC2(CC1C2)C#C,1.7846,82.51,-0.2377,0.0361,0.2738,1143.0744,0.158756,32.595,-1881.519848055,-1893.322037327,-1903.990945345,-1752.473877223
C1C2CC3CC2C1OC3,1.3469,79.7,-0.2334,0.0718,0.3052,908.4394,0.187517,28.4,-2044.897463786,-2059.4845380001,-2071.339438028,-1901.3384648021
CCC(C(C)C)C(C)C,0.1313,99.1,-0.2866,0.0788,0.3654,1563.9323,0.273169,45.777,-2599.841950535,-2617.9418201311,-2634.540688199,-2407.3190517901
CC1(CO)CCC2OC12,0.9632,76.78,-0.2567,0.0624,0.3191,1149.1304,0.182659,34.479,-1983.3607937011,-1996.465064148,-2008.319964176,-1841.2569880881
CC(C#C)C(=O)CC=O,2.1982,75.95,-0.2512,-0.0448,0.2063,1339.4331,0.131154,35.197,-1731.0243645851,-1739.716619253,-1749.1995352611,-1618.1016099991
CC(=NO)CC#N,3.5818,57.7,-0.2661,-0.0126,0.2536,880.8138,0.099907,26.606,-1250.4277716651,-1257.052384178,-1264.164571184,-1166.1796683431
CC(C)(C#C)NC=O,3.1628,71.02,-0.2527,0.0221,0.2748,1007.9554,0.139255,33.75,-1648.1712137701,-1657.497252528,-1666.980796045,-1535.254734274
O=C1OC2CC1OC2=O,4.4491,57.31,-0.2862,-0.0294,0.2568,887.4605,0.091255,24.062,-1423.9842108851,-1431.659900973,-1438.770832961,-1333.3568510691
CN1CC11CCC1(C)C,1.0411,89.75,-0.2216,0.0845,0.3061,1228.67,0.215662,38.653,-2209.341844817,-2224.389510637,-2238.02339868,-2048.067639254
CC(=O)C(C#C)C#C,2.48,69.49,-0.2501,-0.0262,0.224,991.0232,0.102069,31.824,-1475.262991347,-1481.984867755,-1489.689423257,-1383.549413452
CC1(CC1)N=C2CCO2,1.9,85.42,-0.2239,0.0311,0.255,1394.6933,0.170315,33.54,-1915.936834178,-1928.1299615571,-1939.39186558,-1781.1868065361
COC1COC1C,2.1281,60.81,-0.2449,0.0757,0.3206,812.4726,0.14708,27.373,-1542.9969403161,-1553.182666404,-1562.666209921,-1432.058369188
CCC(CO)(CO)OC,3.4174,77.03,-0.2532,0.0505,0.3037,1300.346,0.202608,41.336,-2048.3826487721,-2061.6306187801,-2074.6708833091,-1894.720127379
C1C2OC=NC3CCC123,1.9535,75.98,-0.2414,0.0259,0.2673,962.2158,0.150204,28.165,-1791.706367412,-1803.34163929,-1813.417551303,-1668.426576781
O=CC12C3CC1OC2C3,2.8813,72.79,-0.245,-0.0355,0.2095,973.1772,0.136383,27.75,-1709.2874528251,-1719.8754121821,-1729.35832819,-1593.2867665941
C1CC1C(=O)C#N,4.1845,57.26,-0.2944,-0.0856,0.2088,778.0779,0.089699,23.19,-1256.675251269,-1263.122278735,-1269.641469736,-1178.43052655
NC1(CC#N)CNC1=O,6.1495,69.55,-0.2406,0.0102,0.2508,1118.1821,0.124594,32.159,-1593.883527653,-1602.477890917,-1611.36781092,-1485.121157737
CC(C#C)C1OC1(C)C,1.2558,84.74,-0.2566,0.049,0.3056,1389.5497,0.178206,39.16,-2014.8517053571,-2026.8214395321,-2038.67633956,-1874.628544217
CN1C=C[C-](C#N)C1=[NH2+],6.2828,80.43,-0.2036,0.0096,0.2133,1181.5231,0.126042,31.591,-1664.064134213,-1672.84486765,-1681.734787653,-1555.121669214
C1OC2COC3C1C3O2,1.0548,65.62,-0.2354,0.0657,0.3011,829.1641,0.139278,26.105,-1667.9170394731,-1679.016418665,-1688.499334673,-1550.729106214
OCC1CC(=O)NC1=O,1.0884,66.19,-0.2649,-0.0312,0.2337,1216.3231,0.12569,29.732,-1627.2061380801,-1636.402282475,-1645.292202478,-1517.995099229
CCC1CCC2OC12C,1.7432,84.9,-0.2498,0.0856,0.3354,1280.2964,0.20575,35.965,-2173.385579117,-2187.9688882771,-2201.009780315,-2018.611111776
OC1(CNC1C=O)C=O,4.0811,66.96,-0.2427,-0.0604,0.1822,1123.7235,0.121674,31.656,-1563.365254947,-1571.993503697,-1580.8834237,-1455.018923498
OC12CN3C4C3C1CC24,1.474,72.71,-0.2357,0.0654,0.3011,843.0535,0.151055,27.173,-1778.602724474,-1790.701725503,-1800.777010007,-1654.566157989
CC12CC(=O)C1(O)C2O,1.7807,70.82,-0.2395,-0.0134,0.226,1067.5396,0.13289,34.148,-1676.8822605561,-1686.123585599,-1695.605874098,-1561.808405118
OCC1=NC=CC(=N)O1,0.5078,73.07,-0.2452,-0.0624,0.1828,1202.4833,0.113329,28.971,-1534.359278931,-1542.741544153,-1551.037840642,-1431.5971500731
CCC12OC3C1NC23,0.9705,67.82,-0.2351,0.0615,0.2966,862.998,0.141826,27.208,-1581.129407228,-1591.812747953,-1601.29629147,-1467.046388501
CC(CC#C)C1CC1O,2.1759,84.99,-0.2498,0.0587,0.3085,1486.4692,0.179704,38.319,-2007.9447137941,-2020.1529013891,-2032.007801417,-1867.5182397381
CC1COCC(C)OC1,0.7837,82.6,-0.2387,0.0831,0.3218,1354.2588,0.205996,36.186,-2113.5312606611,-2128.0235810161,-2141.064473054,-1958.643214191
ON=C1C(O)CNC1=O,2.9203,66.97,-0.2394,-0.0494,0.19,1096.2731,0.112932,30.745,-1453.981651121,-1462.040749208,-1470.337673206,-1351.353809189
CN(C=N)C(=O)CCO,1.1183,76.59,-0.2492,-0.0144,0.2347,1658.1498,0.157855,35.896,-1781.132213253,-1791.457873848,-1802.126154357,-1653.993869781
CC1C=CN2C=CN=C12,3.1813,80.39,-0.2123,-0.0133,0.1991,1024.9575,0.139004,28.068,-1770.266267409,-1780.9100750671,-1790.392991075,-1653.7529063251
O=C1OCC11CN=CN1,3.1559,65.58,-0.2392,-0.0107,0.2284,1008.2838,0.114513,27.116,-1531.2305190571,-1539.9572867201,-1548.254210718,-1428.0862372181
CC12OC1CC2(C)C#N,2.4124,75.8,-0.2687,0.0278,0.2966,1054.4665,0.145809,33.413,-1794.7811615121,-1805.204713511,-1815.280625524,-1672.666655094
CC12OCC1C=CC2O,2.746,75.34,-0.2457,0.0086,0.2543,987.7979,0.159993,31.574,-1859.4290212191,-1871.333494458,-1882.001774967,-1730.046705563
N#CC1COC2CN1C2,3.8032,71.75,-0.2375,0.013,0.2505,1032.8343,0.138595,28.05,-1666.168799399,-1676.795036805,-1686.277952813,-1549.512993772
CC12CC1(CC#N)CO2,3.4765,76.71,-0.2449,0.0275,0.2724,1274.4325,0.146507,32.439,-1787.537197616,-1798.013460371,-1808.089372384,-1665.9805466991
CCC1OCC1(N)C#N,3.3004,76.51,-0.263,0.0181,0.2812,1286.1631,0.158446,34.928,-1806.8381194381,-1817.63629431,-1828.305202328,-1678.9568053101
CC1CCC1(C=O)C=O,2.4681,77.02,-0.2528,-0.0515,0.2012,1141.3392,0.156526,34.053,-1868.2907033171,-1879.2081048991,-1889.877012917,-1740.6321548841
CC1CC2(OC12)C1CO1,2.1032,76.06,-0.2486,0.0619,0.3105,1279.7546,0.157981,31.842,-1824.1391700771,-1835.729888816,-1846.398796834,-1695.529945509
C(CC#N)C#CC#N,1.0213,73.54,-0.3029,-0.0579,0.2449,1671.5673,0.083599,26.834,-1342.285049121,-1347.8968621081,-1354.4154256,-1262.848057302
CCC1(CN1C)C(C)=O,2.7627,83.74,-0.2288,-0.0131,0.2157,1281.8984,0.191237,38.498,-2049.047180803,-2061.9882989101,-2074.436194943,-1901.713715184
C1CC(=O)CCCOC1,3.7454,78.92,-0.2303,0.0002,0.2304,1122.5247,0.184055,32.829,-2003.4624170071,-2016.8352613061,-2028.690161334,-1861.2061267071
CC1CN2C=CC=C2O1,3.0398,78.85,-0.179,0.0535,0.2325,1143.5651,0.149926,29.556,-1824.348758083,-1835.594346872,-1845.670258885,-1701.606742665
C1CC12CC(C2)C#N,4.2439,73.84,-0.2848,0.0306,0.3154,1099.5174,0.142931,28.221,-1697.632728168,-1708.060045221,-1717.543588738,-1584.243734395
CC12CC(O)(C1)C2O,1.3698,68.21,-0.2568,0.0739,0.3307,890.4348,0.15256,31.575,-1684.072886187,-1694.9733450261,-1705.049884548,-1563.591158187
CC1C(N)=CC(=O)C1=O,8.0122,76.43,-0.2141,-0.0617,0.1524,1130.6579,0.123786,32.294,-1662.1314064931,-1670.790403184,-1679.680323187,-1553.519011228
C1OC11CC2CCC1C2,1.8423,80.55,-0.253,0.0805,0.3335,1032.5011,0.185888,30.037,-2042.3146367421,-2056.47876989,-2068.333669918,-1899.376244159
NC1=CC(F)=NNC1=N,2.2021,71.1,-0.1989,-0.0306,0.1682,1103.7842,0.102282,29.591,-1400.772652975,-1408.357981767,-1416.0619097601,-1304.01390272
O=CC12CC3CC3C1O2,2.6092,72.65,-0.2533,-0.0367,0.2166,1068.1487,0.136213,28.69,-1729.3608382261,-1739.899851881,-1749.382767889,-1613.1166785031
CC1CC(=O)OC(C)O1,3.7665,72.75,-0.2626,0.0099,0.2725,1238.8784,0.158299,33.178,-1846.4489975541,-1857.7341194101,-1868.4030274281,-1717.864245837
CC12OC1CC2OC=N,4.829,75.53,-0.2511,0.0225,0.2736,1326.5735,0.14566,32.257,-1724.399124563,-1734.7900460941,-1744.8653305981,-1603.0564542151
c1c(nc(c(n1)N)F)N,2.2149,71.76,-0.1948,-0.0313,0.1636,1102.3789,0.102433,29.696,-1424.949947236,-1432.605557036,-1440.309485029,-1327.925133165
C1C(CO1)(CCC#N)O,4.4938,72.41,-0.2675,0.0341,0.3016,1484.2175,0.146397,33.139,-1744.213976256,-1754.426685231,-1764.5025972441,-1622.908956448
CCC(CC=O)C1CO1,3.0408,79.6,-0.2501,-0.0219,0.2282,1531.7602,0.179574,36.016,-1980.6763101991,-1992.8832427761,-2004.738142804,-1840.7894938831
CCCC1COC2CC12,1.5006,84.85,-0.2261,0.0829,0.3091,1562.526,0.206618,34.803,-2159.861505149,-2174.587886361,-2187.628778399,-2005.3480815521
CC1CC(=O)NC1C,3.9352,71.43,-0.2348,0.0386,0.2734,998.1862,0.166526,31.044,-1814.518202089,-1826.30846869,-1836.978004217,-1687.6233321091
CC1(CC(=O)O1)C1CC1,4.1556,75.02,-0.2701,0.0131,0.2832,1153.8804,0.158297,32.817,-1877.9411642281,-1889.433364054,-1900.102272072,-1749.3802578531
CC(=O)CC1CC2OC12,1.4173,75.19,-0.2441,-0.01,0.2341,1387.1876,0.156923,32.74,-1850.62444244,-1861.8317531801,-1872.500661198,-1723.2187801341
NC(=O)C1CN1,3.5751,47.16,-0.2521,0.0176,0.2697,541.7218,0.097486,21.626,-1119.239485107,-1125.991481947,-1132.511300457,-1042.222795501
C#CC1(CC1)OC=O,3.9264,65.18,-0.2629,-0.0016,0.2613,978.3711,0.104153,28.785,-1440.231046404,-1447.635025095,-1455.339580597,-1347.162676578
c1cc([nH]c1)C#N,4.4099,60.82,-0.2336,-0.0234,0.2101,691.8345,0.081553,20.457,-1224.441996466,-1230.741559317,-1236.667754313,-1151.564983733
OC12CC1C(C=O)C=C2,1.7569,73.36,-0.2406,-0.0194,0.2212,1109.6378,0.134875,30.997,-1733.366855682,-1743.347386327,-1752.8303023351,-1617.930927551
N#CC12C3CC1CC23,4.425,70.91,-0.2608,0.016,0.2768,818.2881,0.12141,24.119,-1557.513106013,-1567.016729818,-1575.314281325,-1456.321004673
CN1C=C(N=N1)C1CO1,3.5374,72.64,-0.2462,-0.0032,0.2429,1290.832,0.12492,28.585,-1562.018620633,-1571.153896655,-1580.043816658,-1453.080548197
ON=C1C2CC2N2CC12,0.9151,75.97,-0.2363,-0.0059,0.2304,1055.5286,0.137206,29.351,-1634.495282624,-1645.0386888421,-1654.52160485,-1517.789276277
OCCC#CC(O)C=O,2.5639,75.65,-0.2572,-0.0431,0.2141,2169.8883,0.132295,35.257,-1664.1695557251,-1672.6835978371,-1682.1665138451,-1552.0249122991
OC1CC2CCC2C1O,2.4755,76.13,-0.2491,0.0505,0.2996,1041.1099,0.184649,32.988,-1985.0757757981,-1998.6080073831,-2010.462907411,-1842.522673741
CC1CC(=O)C11COC1,3.389,75.52,-0.2415,-0.0314,0.2102,1138.0097,0.157911,32.274,-1852.5527775971,-1863.8975128081,-1874.5664208261,-1724.6953088111
CC1CC(C)(C)C(=N)O1,2.967,82.88,-0.2509,0.0354,0.2863,1182.6218,0.193855,36.68,-2077.7130469411,-2091.2327283461,-2103.680624379,-1929.4860085061
C#CC(=O)OCCC=O,2.6313,71.18,-0.2646,-0.0504,0.2142,1860.5054,0.108502,32.323,-1557.1510333201,-1564.3837020541,-1572.6806260521,-1457.129863774
COC(C)=NCC(C)O,1.6134,82.31,-0.2378,0.0358,0.2736,1602.2797,0.190861,39.773,-2004.954633409,-2017.430139838,-2029.877408362,-1858.3566083381
CC1C2NC2(C)C1C#N,5.4604,80.09,-0.2419,0.0311,0.273,1131.3589,0.159021,33.605,-1853.895019348,-1865.168846042,-1875.83775406,-1725.221161353
NC(C[NH3+])(CO)C([O-])=O,5.0483,67.52,-0.2414,0.0128,0.2542,1157.2067,0.16061,35.329,-1729.4480619771,-1740.479670197,-1751.1485782151,-1600.205053319
CC12OC1C=C1CCC21,1.5441,81.12,-0.2328,0.0022,0.235,1038.7735,0.159913,30.522,-1892.55459382,-1904.705678096,-1915.374586114,-1763.113919827
CC1NC(=O)C2CC12O,4.5158,72.21,-0.2376,0.0258,0.2634,1087.1241,0.147802,32.765,-1770.704268691,-1781.399532087,-1791.4754441,-1648.055124605
CC1(CC1O)OCC=O,3.2304,73.28,-0.2532,-0.0275,0.2257,1620.388,0.154389,36.324,-1794.8809354431,-1805.304487442,-1815.9733954601,-1667.86244619
C#CC#CC#CC(=O)N,3.7775,107.3,-0.2478,-0.0798,0.1681,2245.2658,0.075317,32.151,-1398.299640006,-1403.055530717,-1409.5734667,-1317.640888164
CCC1NC(CO)C1=O,3.7892,76.35,-0.2444,-0.0278,0.2166,1297.7203,0.170023,34.867,-1872.894109341,-1884.674963307,-1895.93686733,-1738.339864507
O=C1CNC11CC2OC12,3.8084,69.42,-0.2402,-0.0305,0.2097,1009.7625,0.123603,28.625,-1587.7741000291,-1597.28650896,-1606.176428963,-1478.2574642951
COC1CCC(O1)=NC,2.258,78.71,-0.2425,0.0332,0.2757,1318.81,0.170321,33.875,-1888.1940337791,-1899.94664984,-1911.207926354,-1753.981153841
CC(OC=N)(C#C)C#N,2.642,74.71,-0.2844,-0.0229,0.2615,1206.1775,0.10874,34.071,-1537.7553576391,-1545.0200293321,-1553.31695333,-1436.404496522
CC1=CC(O)C2CN2C1,1.8402,81.01,-0.2252,0.0128,0.238,1167.1034,0.171693,33.243,-1915.5170306571,-1927.953004019,-1939.214908042,-1779.856487456
COC1C(C)OCC1=O,1.2619,71.74,-0.2301,-0.0317,0.1984,1167.1236,0.157363,33.649,-1814.7503804191,-1825.797676364,-1836.465956873,-1686.488168328
Cn1c(c[nH]c1=O)N,4.5593,63.65,-0.1743,0.058,0.2323,872.6653,0.119996,29.326,-1461.119565996,-1469.336168842,-1477.633720349,-1360.388683771
OC12CC3NC(C13)C2=O,3.1552,68.27,-0.2264,-0.0244,0.202,913.6914,0.125226,28.258,-1594.121353564,-1603.941869414,-1612.831161908,-1483.921360529
CCC#CC1NC1CO,2.1943,86.72,-0.2362,0.0379,0.2741,1973.588,0.169909,36.277,-1891.085595251,-1902.383267287,-1913.64517131,-1758.2074269561
CC12NC(CC1=O)C2O,4.6017,71.67,-0.2268,-0.0069,0.2198,972.3355,0.147455,32.057,-1745.4702492741,-1756.259011511,-1766.334923524,-1622.723841293
CC1(O)C=C2CN3C2C13,1.5896,78.62,-0.2164,-0.0454,0.171,968.704,0.146214,31.53,-1720.7300794401,-1731.659403693,-1741.735315706,-1598.357666823
CCC1COCOC1C,2.0313,80.88,-0.2538,0.0766,0.3304,1329.5869,0.206621,35.851,-2117.6194817961,-2132.165140416,-2145.2060324541,-1962.682489624
CC(C)(C)OC1CC1O,2.1292,82.4,-0.2261,0.0659,0.2921,1344.9553,0.20214,40.205,-2099.4380360301,-2113.296572295,-2126.337464333,-1945.122905277
CCC1OC1(C=O)C#N,5.3881,72.01,-0.286,-0.0657,0.2203,1339.1667,0.121131,32.596,-1622.5594339351,-1630.880830784,-1639.770123278,-1514.718247231
CC1CC23CC(OC2)C13,1.7143,83.18,-0.2285,0.0659,0.2944,1035.2235,0.184302,31.191,-1975.4353550311,-1989.3829975741,-2001.237897602,-1832.6074040321
CC12OC3C4C3C1(C)C24,1.2433,77.3,-0.2224,0.0887,0.3111,948.676,0.159213,30.826,-1885.139947476,-1897.268441428,-1907.937349446,-1755.640915146
OC(C#C)C(=O)C1CC1,3.3942,75.65,-0.2584,-0.034,0.2243,1285.5999,0.133336,33.767,-1715.0486129541,-1724.35708146,-1733.839997468,-1600.7409460051
CC(O)CC1=CN=NO1,5.0716,70.77,-0.2636,-0.0306,0.233,1403.6841,0.134608,31.706,-1628.0934358061,-1637.7150313031,-1647.1979473111,-1512.7980696911
Cc1nn2ccnc2o1,2.8776,69.9,-0.227,-0.0128,0.2142,1033.4521,0.103377,25.556,-1470.094199714,-1478.293232308,-1485.997160301,-1372.931961172
COCC1CN1C(C)=O,3.1628,77.19,-0.2448,0.0075,0.2522,1348.5808,0.168164,35.728,-1867.3601074701,-1878.6307966191,-1889.892073133,-1733.7615588431
CC#CC1CC(C)(C)O1,1.6344,88.77,-0.2399,0.0354,0.2753,1653.6832,0.179235,37.644,-2021.7712471001,-2033.7874169411,-2045.642316969,-1882.7485106771
COCC1C2CCN12,2.0313,71.84,-0.228,0.0776,0.3055,1155.6346,0.165702,29.472,-1733.214370995,-1745.013422722,-1755.682958249,-1606.975875429
CC1(COC1)CN2CC2,1.6653,82.43,-0.2371,0.0787,0.3158,1358.1043,0.193418,34.756,-2016.0257746961,-2029.6477400681,-2042.095636101,-1868.595672691
CC#CCC(=O)OC=N,1.3659,77.67,-0.2569,-0.0241,0.2327,1964.1914,0.120932,33.555,-1630.494912749,-1638.2615916421,-1647.1515116451,-1524.647322138
CCC1CC1NC=O,3.417,72.62,-0.2458,0.0274,0.2732,1140.3822,0.164973,31.94,-1786.34869557,-1797.6218947551,-1808.291430282,-1660.7709669811
CC(C)Oc1ncon1,0.6689,70.33,-0.2614,-0.0178,0.2436,1321.1974,0.135461,30.741,-1642.544340567,-1652.318420751,-1661.801336759,-1526.9515351861
CC1CC1C1NC1C#C,1.6137,86.89,-0.2397,0.0383,0.278,1439.6951,0.169603,35.433,-1930.116655051,-1941.987242804,-1953.249146827,-1795.9445631981
CN1C=CC(OC=N)=C1,4.8067,80.22,-0.2081,0.0219,0.23,1491.6488,0.13623,31.298,-1703.9417036541,-1713.52000103,-1723.002917038,-1589.177837662
OCC1C2C=CC(O)C12,1.7816,76.13,-0.2308,0.0086,0.2393,1112.0069,0.1596,32.922,-1846.8142077921,-1858.285699821,-1868.954607839,-1718.2112583141
CC1CC2(C)OC(=O)C12,4.2826,75.06,-0.2653,0.0105,0.2758,1097.4822,0.158428,32.631,-1879.6511262531,-1891.1659164031,-1901.8348244211,-1750.8680816921
COC12CC1C1NC1C2,1.0938,78.2,-0.2341,0.0736,0.3077,1141.0211,0.172042,31.764,-1897.944268621,-1910.715331789,-1921.977235812,-1761.9461255781
C#CCc1[nH]ccn1,3.0567,68.03,-0.2188,0.0338,0.2526,979.1936,0.108259,26.399,-1469.493046092,-1477.4184847621,-1485.122412755,-1376.2088131701
CNC(=O)N1CC1CO,4.9979,74.45,-0.2453,0.0329,0.2782,1322.331,0.159298,34.253,-1768.935948329,-1779.817581898,-1790.486489916,-1640.746527282
CC1C2NC1(C)C2=NO,0.5521,81.43,-0.2275,0.0263,0.2539,1232.8909,0.15797,34.585,-1744.0232135201,-1755.1734209411,-1765.842328959,-1615.1341199381
OC1CC11OCC1C#N,3.5359,69.26,-0.254,0.008,0.262,1111.4496,0.123268,30.825,-1602.2319073891,-1611.197755981,-1620.087675984,-1493.392981375
C#Cc1nccc(n1)N,3.6207,82.41,-0.2365,-0.0415,0.195,1157.0978,0.102374,29.328,-1522.505633921,-1530.159988703,-1537.863916696,-1426.051225531
CC1(C)NCC1(N)C#N,3.4957,79.03,-0.2432,0.024,0.2672,1102.6805,0.170273,36.914,-1872.099682947,-1883.7788804551,-1895.040784478,-1736.6945359091
CN(C)C1COC1C#C,2.2011,81.67,-0.2203,0.0215,0.2418,1235.5853,0.168697,35.56,-1875.947568135,-1887.6662987101,-1898.928202733,-1741.301706987
CNC(=O)C(OC)C#C,2.8875,75.98,-0.2389,0.0105,0.2495,1304.3994,0.144314,36.508,-1736.51820588,-1745.839852075,-1755.915764088,-1616.279951372
CN=C1COC(=NC)N1,0.4349,81.43,-0.2318,0.0068,0.2386,1436.2322,0.147212,33.017,-1720.1916767181,-1730.145851985,-1740.221763998,-1599.096872425
CC(C)C1=CC2OC2C1,2.0302,83.91,-0.2341,0.0076,0.2417,1315.6362,0.182113,34.1,-2037.2324413511,-2050.3266716541,-2062.181571682,-1895.7799900801
C1C=C2C3NC3C3C1C23,1.189,80.31,-0.2225,-0.0099,0.2126,869.866,0.15116,26.612,-1795.151391822,-1807.3181638231,-1817.394075836,-1671.381516662
CN=c1[nH]c(no1)C#N,2.3603,71.03,-0.2434,-0.0758,0.1676,1328.0406,0.088721,28.746,-1333.438427239,-1339.711634712,-1346.821939191,-1244.507851759
N=C1OC=CN1C=O,3.0952,59.45,-0.2263,-0.0342,0.1921,835.5209,0.084808,23.693,-1264.866753755,-1271.471913489,-1277.990476981,-1183.319449169
O=CC1CC2C(C#C)N12,1.988,74.29,-0.2403,-0.0263,0.214,1002.7943,0.122374,30.573,-1624.392387724,-1633.4774630261,-1642.367383029,-1515.495103373
CC12C3CCC1(C)CN23,1.8042,84.63,-0.2166,0.0786,0.2952,1030.2724,0.195344,33.742,-2091.8395295491,-2106.1504998031,-2118.598395836,-1942.6260469661
CC1(O)C2CC2C1=NO,0.7626,75.32,-0.236,0.0058,0.2418,1058.5063,0.145828,34.179,-1704.0603028551,-1714.5641760061,-1724.640088019,-1581.4745371781
C1OC11CN2CCC12,2.4682,67.41,-0.2189,0.0637,0.2826,851.5826,0.142931,26.13,-1603.948144504,-1614.839190708,-1624.322106716,-1489.680010622
CC12CC3(CC3)C1N2,1.422,76.31,-0.2399,0.092,0.3319,970.1523,0.165838,29.893,-1795.846044285,-1807.9965010521,-1818.666036579,-1668.6681677461
OCC1CCC1C#N,2.8852,68.46,-0.2758,0.0267,0.3024,1027.5032,0.142546,29.595,-1650.5036647231,-1660.4490548641,-1669.932598381,-1537.4585458821
Cc1cc(=O)[nH]c(n1)C,3.0634,79.68,-0.2338,-0.0358,0.1979,1210.1038,0.136727,31.323,-1749.269816269,-1759.040131399,-1768.523047407,-1633.654420564
Cc1cocc1C,1.0697,62.57,-0.2131,0.0299,0.243,727.9662,0.125199,25.392,-1512.59161923,-1521.53362248,-1529.831801496,-1414.287941817
N#CC1OCCC11CN1,2.5407,71.65,-0.2642,0.0105,0.2747,1056.7134,0.137449,29.658,-1678.195009384,-1688.28158905,-1697.764505058,-1562.808654464
C1OC1C1CC2CN12,1.9712,66.62,-0.2375,0.0769,0.3144,905.2205,0.143056,26.426,-1600.0820615551,-1610.826270653,-1620.30981417,-1486.125172137
CC1CCC2(C)CC1O2,1.5851,84.49,-0.2329,0.0799,0.3128,1140.5864,0.207071,34.761,-2171.09956383,-2186.1679374471,-2199.208829485,-2015.4415638171
C(CCNC=O)CCO,3.4904,81.5,-0.2496,0.0338,0.2834,2618.5072,0.192887,38.08,-2016.0853880511,-2028.599800038,-2041.047696071,-1870.6037014911
OCCC12CC1(O)CC2,2.2432,79.48,-0.2408,0.0803,0.3211,1459.2641,0.181196,36.176,-1964.0228488481,-1976.6025217711,-1988.457421799,-1823.0077713501
CC12COC3C1C=CC23,1.341,78.93,-0.2226,0.01,0.2327,924.2002,0.161096,29.299,-1898.0001169221,-1910.553434467,-1921.222342485,-1767.995312338
OCC1OC2COC12,2.4728,59.95,-0.2533,0.0478,0.3011,889.1554,0.130907,26.403,-1499.6379509431,-1509.408266073,-1518.298813585,-1392.240413102
CC12CC1(C#C)C1OC21,2.0739,79.3,-0.239,0.0333,0.2723,1023.5034,0.133901,31.969,-1733.2043308511,-1743.1672912441,-1752.649579743,-1617.6573336271
Cn1cc(c(c1N)O)O,2.0519,72.88,-0.1717,0.0507,0.2224,1183.9083,0.135479,35.206,-1645.963009599,-1655.021729523,-1664.504645531,-1530.508883707
CC1(NC(=N)C1O)C#N,4.1882,72.02,-0.2649,0.0034,0.2683,1122.4248,0.123022,33.386,-1578.61811621,-1587.0888602011,-1595.978780204,-1469.69510399
Cc1cc(c[nH]1)N(=O)=O,6.6961,74.2,-0.2334,-0.0597,0.1738,1272.5115,0.113215,28.957,-1494.717025365,-1503.045952322,-1511.3428763201,-1392.059063001
C1COCC(=O)C1=O,3.7008,58.2,-0.2421,-0.0904,0.1517,858.8177,0.106938,25.557,-1422.8540671761,-1430.87112216,-1438.575677662,-1329.0057036631
C1C=CC2C=CC3NC123,1.4705,80.45,-0.2275,0.0036,0.2311,947.4888,0.151052,27.676,-1847.8602652951,-1859.7427757191,-1869.818060223,-1724.4367751031
CCCCc1ccco1,0.4795,86.42,-0.2113,0.024,0.2354,1822.9271,0.182886,33.915,-2065.043640231,-2077.8780818081,-2089.732354327,-1924.5694754911
c1c(=O)occ(n1)F,1.7159,53.31,-0.256,-0.0994,0.1566,825.7037,0.060185,21.573,-1113.8636155041,-1119.076332767,-1124.4089042491,-1045.477684684
OC1C(O)C1O,0.6618,41.57,-0.2552,0.0505,0.3058,476.1977,0.096192,21.828,-1087.2497037961,-1094.2828246681,-1100.802643178,-1009.739792116
OC12COC1C1NC21,3.7994,59.98,-0.2356,0.0511,0.2867,730.4868,0.119094,25.712,-1414.7711237471,-1424.087122361,-1432.384673868,-1313.025559469
OC12CC1C1CC21,1.0861,59.71,-0.2091,0.0797,0.2888,626.0347,0.124966,24.473,-1436.089487004,-1445.662764308,-1453.960943324,-1336.784305227
CC1C2N(CC12C)C=O,4.2737,81.81,-0.2298,0.0275,0.2573,1225.9432,0.17001,34.079,-1923.545380803,-1935.5471179371,-1946.808394451,-1788.597060317
O=CCC1NC2COC12,4.0583,72.88,-0.2352,-0.0169,0.2184,1320.9971,0.147407,30.102,-1720.271370361,-1731.111588336,-1741.187500349,-1598.430457867
c1coc(c1C=O)C#N,3.6825,71.99,-0.2712,-0.0918,0.1794,1115.7473,0.0781,25.929,-1405.7287190571,-1411.810536285,-1418.328472268,-1322.99604997
CCOCCOCC#N,3.1581,76.04,-0.2618,0.0189,0.2807,1367.1819,0.168696,35.857,-1869.8274728581,-1881.061138976,-1892.323042999,-1736.257162136
CCC1(C)CC1(O)C#N,3.7225,80.78,-0.274,0.0178,0.2919,1294.5014,0.168276,37.669,-1930.1166550511,-1941.4858631131,-1952.747767136,-1795.7035997421
Cc1c[nH]cc1N(=O)=O,6.0634,72.67,-0.2368,-0.0606,0.1763,1094.6582,0.113514,28.888,-1493.372273578,-1501.7978369211,-1510.094760919,-1390.473347758
C1CC1OCC(=O)C=O,1.0806,70.04,-0.2427,-0.1011,0.1416,1452.192,0.132416,32.426,-1673.9084954051,-1683.17994088,-1692.662856888,-1559.821084115
OC1C2CC11OC=NC21,1.6033,67.9,-0.2566,0.0047,0.2613,905.232,0.125905,27.152,-1569.913938871,-1579.979183231,-1588.869103234,-1459.3838761021
C#Cc1c([nH]nn1)CO,5.8541,72.96,-0.2346,-0.008,0.2266,1180.61,0.100702,29.883,-1427.947557729,-1435.118103072,-1442.822031065,-1332.539834351
CCC(CC)(C1CC1)O,1.4109,88.47,-0.2611,0.0631,0.3242,1366.5516,0.226887,41.406,-2286.180949376,-2301.535467097,-2315.762351145,-2119.109815671
CNc1c[nH]cc1CO,0.7755,79.6,-0.1713,0.0622,0.2335,1360.5056,0.159777,35.042,-1823.010908895,-1833.831046582,-1844.499327091,-1695.318474976
CC(C=O)C1C(C)C1C,2.6935,86.52,-0.2396,-0.0163,0.2233,1371.5827,0.202691,39.197,-2166.7070008301,-2180.221034654,-2193.261926692,-2013.921737019
CN(C=O)c1cnon1,3.2276,66.23,-0.2631,-0.06,0.2031,1213.4565,0.100771,27.701,-1387.5479008,-1394.998942666,-1402.70224315,-1291.692135996
C#Cc1coc(c1N)N,1.3949,78.47,-0.1931,-0.0014,0.1917,1187.0586,0.112646,32.874,-1558.185795661,-1566.098056642,-1574.39498064,-1455.655217624
CC1CN=C2OCC2N1,2.6176,76.38,-0.2182,0.0221,0.2403,1168.3924,0.162031,30.398,-1802.5352902251,-1814.539537395,-1825.207817904,-1672.839220069
CC#CC(CC#C)C#C,1.1501,89.31,-0.2496,0.0302,0.2799,1674.1658,0.131181,37.131,-1778.9522469871,-1787.3294921371,-1796.812408145,-1667.0134265131
c1c(nc(o1)CO)N,2.9629,60.15,-0.2084,0.0065,0.2148,990.1216,0.107897,27.62,-1378.2413148211,-1385.829781158,-1393.53433666,-1284.416169141
Cc1c[nH]cc1OC,2.2277,71.61,-0.1867,0.0561,0.2428,989.7543,0.142317,30.359,-1668.011165823,-1677.873724776,-1687.357268293,-1554.817954858
O=C1NC2C3NC2C3O1,3.6288,64.93,-0.2574,0.0414,0.2989,951.5366,0.115908,25.413,-1499.102058257,-1508.459472465,-1516.756396463,-1395.064203602
C1OC1C12C3C4C3N1C24,2.4555,70.92,-0.2206,0.0537,0.2743,1000.4241,0.124286,26.508,-1577.3505480301,-1587.336098747,-1596.225391241,-1467.6111466011
CC1OCCCC11CC1,1.0906,85.49,-0.2415,0.0866,0.3281,1173.5661,0.207416,34.674,-2166.388853767,-2181.457227384,-2194.498119422,-2010.882710932
c1c(nc[nH]c1=O)CO,2.9634,71.12,-0.2485,-0.0537,0.1948,1226.2378,0.114876,28.371,-1555.6167738151,-1564.1452486341,-1572.4421726321,-1452.798796656
C1OCC2C3OC3C2O1,3.2686,66.68,-0.247,0.0769,0.3239,920.4018,0.137728,26.784,-1650.8663649251,-1661.69403272,-1671.176948728,-1534.1848314291
CC(C)(O)C12CN(C1)C2,2.9961,81.47,-0.2223,0.0579,0.2802,1153.8506,0.193032,36.347,-2003.8941431991,-2017.60458734,-2030.052483373,-1855.4920297531
CC1CCC2=C1N=NO2,4.2366,74.81,-0.2466,-0.0358,0.2108,1083.3121,0.136739,29.294,-1684.2730615581,-1694.4807504611,-1703.9636664691,-1568.0960452981
COc1nc(co1)C#C,3.2254,74.24,-0.2212,-0.0127,0.2084,1336.166,0.099858,29.594,-1493.2047286751,-1500.4637527871,-1508.1676807801,-1397.690956276
CN1C2CCC(=O)C12,2.9615,68.46,-0.2282,-0.022,0.2062,834.812,0.142772,27.659,-1649.620132051,-1660.120867657,-1669.604411174,-1535.744818803
OC12CC3CC(C=C1)C23,1.2637,78.74,-0.2346,0.0176,0.2521,941.1678,0.160998,29.87,-1900.958821857,-1913.3740874221,-1924.04299544,-1771.151682608
C1NC2C3OC12C1OC31,1.2164,66.49,-0.2274,0.062,0.2894,853.5966,0.126011,25.768,-1541.285723273,-1551.753828411,-1560.6437484141,-1430.319541749
OC1C2OC(=O)C12C=O,4.9618,60.83,-0.2686,-0.0468,0.2217,1008.6234,0.087042,28.154,-1377.6138058211,-1384.266656239,-1391.377588227,-1288.2446015501
CCCC1CC1C#C,0.8959,82.02,-0.2394,0.0514,0.2908,1343.3951,0.175378,33.99,-1916.947751177,-1928.9331730771,-1940.195704609,-1785.170233668
NC1=C2CCN2C(=O)N1,5.0729,73.37,-0.1748,0.044,0.2189,1086.734,0.126607,29.942,-1586.090493382,-1595.249614746,-1604.139534749,-1476.561307468
CC1=CC2CC1(N2)C#N,3.9356,78.3,-0.2463,-0.0052,0.2411,1030.542,0.136991,30.055,-1718.5959213311,-1728.8387507381,-1738.321666746,-1602.5080113491
ON=C1C2C3CC1CN23,1.4428,74.78,-0.2364,0.0049,0.2412,994.349,0.138981,27.608,-1657.0636438091,-1667.945277378,-1677.4281933859,-1540.025685201
C1CCC2(C1)CCO2,1.5243,73.99,-0.2357,0.0778,0.3135,942.3588,0.178888,28.787,-1890.7109723781,-1903.7186064391,-1914.980510462,-1757.7518554221
CN(C=O)C(CN)C#N,4.0056,74.25,-0.2608,0.0055,0.2663,1293.5697,0.146956,35.156,-1716.737867182,-1726.324322175,-1736.399606679,-1595.812490319
CCCC12CN(C1)C2,2.0278,78.96,-0.2235,0.0786,0.3021,1220.673,0.189607,30.759,-1907.8099651191,-1921.3829847891,-1933.237884817,-1768.312831892
CC1CCC1(C)C#N,4.1364,75.53,-0.297,0.0336,0.3305,974.2332,0.165246,32.028,-1838.9157520091,-1850.4575250461,-1861.127060573,-1712.4325279331
CC1=CC2NC(=O)C2C1,3.6623,77.81,-0.2421,0.0076,0.2498,1145.7046,0.148993,30.453,-1828.7400660651,-1839.7823419381,-1849.858253951,-1706.25344681
Cc1c(nn[nH]1)OC=O,5.7428,66.61,-0.2519,-0.0198,0.2321,1240.7839,0.100738,28.351,-1415.6841493421,-1422.935643346,-1430.639571339,-1319.983379261
C1CC2OC2C=CC=C1,1.6489,84.02,-0.2233,-0.02,0.2033,1029.379,0.161428,30.126,-1903.742451781,-1915.93557916,-1926.604487178,-1774.306170351
OC1CC(=O)C=C1,4.044,56.42,-0.2421,-0.0505,0.1915,713.2796,0.102002,23.265,-1328.5281693141,-1336.101575435,-1343.213762441,-1243.096584018
C1CC12CN=C(O2)CO,3.2576,73.63,-0.2437,0.0201,0.2638,1315.4628,0.147466,31.534,-1749.688364772,-1760.3409575561,-1770.416869569,-1627.734500658
C1NC11C2CC1OCC2,1.3518,78.32,-0.2343,0.0843,0.3186,994.3846,0.174115,29.896,-1898.2448454321,-1911.4507723371,-1922.71267636,-1761.685081834
CCCCC(C)NC=O,3.6072,87.74,-0.2477,0.0347,0.2824,1908.5904,0.215597,40.133,-2204.5363808951,-2218.6823162821,-2232.316204325,-2045.8211570341
c1cnoc1CO,2.1679,51.84,-0.2582,-0.0147,0.2435,723.2681,0.090919,21.682,-1190.868382439,-1197.6749725621,-1204.194163563,-1111.847429087
CC12CC1C1(C)OC1C2,1.8438,81.63,-0.2472,0.0867,0.3338,1119.4775,0.182325,33.784,-2034.7198953151,-2048.1291351361,-2059.984035164,-1892.3042177291
CC1CC2(C)CC=CC12,0.1275,90.25,-0.2327,0.0267,0.2594,1152.0197,0.206615,34.927,-2224.828766937,-2239.8281145641,-2252.869006602,-2069.63135853
CCOCCN(C)C=O,4.4487,81.26,-0.2361,0.0367,0.2728,1667.2094,0.191887,37.738,-2012.3121764341,-2024.9138121721,-2037.361708205,-1866.28706708
CCC1CC2=CC=NN12,2.8348,82.45,-0.2327,0.0346,0.2673,1191.9173,0.161493,30.278,-1862.6675951681,-1874.4904922371,-1885.159400255,-1733.873882954
CC1OCC1C1CCO1,3.1205,78.18,-0.2378,0.0742,0.312,1228.972,0.182536,32.722,-1963.1066857081,-1976.1532253271,-1988.008125355,-1821.8864127671
CC12C3C4CC(C14)N23,1.7237,70.96,-0.221,0.0877,0.3087,757.8946,0.143772,25.111,-1651.9048923201,-1663.196289266,-1672.679832783,-1537.0713728291
CNC1=COC(=N)N=C1,5.7505,78.73,-0.2031,-0.0619,0.1411,1287.4291,0.125586,30.055,-1584.3855514291,-1593.51517987,-1602.4050998731,-1475.0854063
CNC1=NC(=N)ON=C1,6.0712,75.08,-0.2317,-0.0672,0.1644,1176.5339,0.112586,30.084,-1455.94010671,-1463.884998159,-1472.181922157,-1353.990602007
Cn1nc(c(n1)O)C#N,6.0245,69.75,-0.2561,-0.0431,0.2129,1157.0781,0.090482,28.006,-1353.591506283,-1360.14458277,-1367.255514758,-1263.998908808
Cc1coc(n1)OC=O,4.2205,66.79,-0.2458,-0.0282,0.2176,1383.6827,0.099818,28.357,-1482.1467650771,-1489.448459801,-1497.152387794,-1386.680683362
CCOC(C#C)C1CO1,1.6585,78.64,-0.265,0.0292,0.2942,1496.0816,0.155536,35.616,-1816.0166935811,-1826.5531972,-1837.222105218,-1689.1757893751
CC1OC(C)C11COC1,0.3326,77.93,-0.2487,0.0632,0.3119,1171.8807,0.181103,34.211,-1966.4720164751,-1979.3372059931,-1991.192106021,-1825.198405269
Cn1c(c(c(n1)N)O)N,1.7172,73.59,-0.1899,0.0466,0.2365,1170.4562,0.136698,34.833,-1596.101144459,-1605.138529077,-1614.621445085,-1480.432410489
CN1C2C3N4CCC13C24,1.3658,78.81,-0.2093,0.0648,0.2741,962.0541,0.160906,28.628,-1776.870799634,-1789.463650246,-1800.132558264,-1646.561653185
C#CC12CN1CC1NC21,2.3692,78.75,-0.228,0.0342,0.2621,1029.1092,0.136924,29.879,-1684.989049327,-1695.4885299151,-1704.970818414,-1568.495141022
CN=c1c(=O)[nH]cc[nH]1,5.7777,78.91,-0.1974,-0.0214,0.176,1141.2602,0.125732,30.778,-1606.25361257,-1615.323000147,-1624.21292015,-1496.696188751
COC1CCC(=O)C=C1,3.6908,80.19,-0.2391,-0.0518,0.1873,1389.758,0.15927,32.266,-1878.15953736,-1889.5820836871,-1900.250991705,-1749.8345743691
C1OCC11C2CCC1O2,1.674,73.62,-0.2487,0.0667,0.3154,1033.2336,0.161067,28.619,-1831.411371878,-1843.738786183,-1854.407066692,-1701.9493625791
CCC(=N)N(C=O)C=O,3.8164,72.78,-0.265,-0.0502,0.2148,1386.4918,0.133388,33.494,-1662.605803297,-1671.579181997,-1681.062098005,-1548.284958659
c1c2c(n[nH]1)C(=NC2)N,2.795,73.82,-0.2187,-0.0066,0.2122,1013.0279,0.11742,27.276,-1536.632116529,-1545.670756165,-1553.967680163,-1432.558493861
CCC1OC(=N)N2CC12,4.2969,76.98,-0.254,0.03,0.284,1205.1233,0.160368,31.382,-1813.022848142,-1824.713340812,-1835.38224883,-1683.96432713
c1nc(c(c(n1)F)F)F,0.1807,51.88,-0.2888,-0.0481,0.2407,958.6717,0.053355,23.408,-1124.3260730611,-1129.1792276671,-1134.51117164,-1053.981059143
O=CC1(CN1)C#CC#N,3.7976,80.25,-0.282,-0.0698,0.2122,1549.2245,0.088314,29.297,-1416.646120639,-1422.922465657,-1430.033397645,-1328.1334661531
COC1C2NC1C2C=O,2.4803,74.08,-0.2321,-0.0384,0.1937,1209.5182,0.146376,31.047,-1693.049402432,-1703.6430093701,-1713.718921383,-1571.336501774
OC1CC2CC1C1CN21,1.5996,76.5,-0.2341,0.0795,0.3136,961.8158,0.174919,29.605,-1913.3364368821,-1926.7707770631,-1938.032681086,-1776.4867641261
O=CC1COC11CC1,1.3119,65.51,-0.2395,-0.033,0.2065,936.5513,0.128952,27.658,-1565.9411793921,-1575.35506941,-1584.245616922,-1459.5464009331
OC1(COC1)C1CN1,2.1738,63.82,-0.243,0.0527,0.2958,925.8513,0.142151,28.771,-1562.380693326,-1572.602814936,-1582.086358453,-1448.700535377
C1NC1C1=CNN=C1,3.5719,67.35,-0.2253,0.025,0.2502,964.745,0.122371,24.854,-1470.722336223,-1479.872044952,-1488.169596459,-1369.73292029
CCC1(O)CC2(O)CC12,2.4091,78.64,-0.2416,0.0703,0.3119,1269.3807,0.180196,37.201,-1967.0016340711,-1979.661000637,-1991.515900665,-1825.285001511
N#CC12CC1OCCN2,4.17,73.09,-0.2376,0.0235,0.2611,1070.0839,0.137815,29.801,-1678.2288948701,-1688.4754893311,-1697.958405339,-1562.014855579
CC1(C#N)C2CC3C2N13,4.6753,75.39,-0.2609,0.0237,0.2846,976.0469,0.136532,29.442,-1705.620290229,-1716.024389449,-1725.507305457,-1589.255021269
C#CC1OCC(=C1)C#C,1.3999,83.85,-0.2427,-0.0334,0.2093,1300.033,0.11036,31.494,-1618.680800806,-1626.657695214,-1634.954619212,-1517.259658681
C1C2C=CC3=C2N1N=C3,3.2312,74.81,-0.2207,-0.0393,0.1815,818.199,0.11618,24.157,-1570.346920081,-1580.0456991851,-1588.341995674,-1466.1885836981
CN1C=C(N)OC1=N,4.0476,66.39,-0.1685,0.0514,0.2199,933.3599,0.119203,29.173,-1438.795933321,-1447.002496023,-1455.30004753,-1338.474186964
CC1(CN1)C#CC1CO1,2.6157,84.58,-0.2407,0.0201,0.2608,1749.1403,0.146128,33.286,-1748.445269443,-1758.608405207,-1768.68431722,-1628.0212722711
CC1C2CCC2C1C=O,2.4235,81.84,-0.2425,-0.023,0.2196,1062.827,0.182372,33.156,-2027.5437023911,-2040.6881334141,-2052.543033442,-1886.1665522001
CC1(CC1)C(=O)NC=N,2.0163,81.89,-0.2551,-0.016,0.2391,1419.2691,0.159245,34.382,-1836.1961280031,-1847.249071529,-1857.917979547,-1707.9339159121
COC1C2CCOC12C,2.2427,78.86,-0.2223,0.0757,0.298,1155.4511,0.18198,34.23,-1973.3808905651,-1986.2981633301,-1998.152435849,-1831.6240974291
c1noc2n1nnn2,3.9151,49.11,-0.3049,-0.0761,0.2289,641.6143,0.050892,17.82,-905.052465646,-910.01982689,-914.759402367,-841.744337654
c1nc(on1)OC=O,1.6404,50.67,-0.2983,-0.0563,0.2419,930.2341,0.060326,21.253,-1067.6463226361,-1072.528342656,-1077.860914138,-999.713453314
CC1C2C3CC1C23C#N,4.5705,82.31,-0.2593,0.018,0.2772,1132.7571,0.149144,29.961,-1836.1465547921,-1847.3394328251,-1857.415344838,-1713.6467578481
OC1=NC(=N)NC(=O)O1,2.1594,60.42,-0.2661,-0.0303,0.2358,1034.1309,0.079609,26.149,-1279.530384067,-1285.77849118,-1292.296427163,-1195.651256037
CC1=C(F)NC=NC1=N,4.91,72.71,-0.212,-0.019,0.193,1065.0737,0.11349,29.603,-1524.098879272,-1532.4328263011,-1540.7297502991,-1421.147242696
CC1[NH2+]C2CC12C([O-])=O,13.0545,73.28,-0.1777,-0.0089,0.1689,1115.0972,0.147707,32.047,-1714.157550174,-1724.7712374001,-1734.847149413,-1592.0832043321
CCC(O)C1CC(C)C1,1.5206,89.92,-0.2543,0.0722,0.3264,1766.7852,0.227454,40.069,-2289.9315706691,-2305.3927649201,-2319.619648968,-2123.218117094
CC1NC2C(C#N)C12O,4.3027,73.2,-0.2379,0.0309,0.2688,1059.9086,0.13527,32.67,-1664.785142054,-1674.456938271,-1683.939854279,-1548.970198487
NC1(COCC1O)C#N,2.0596,68.56,-0.2667,0.0161,0.2829,1063.9787,0.137122,32.072,-1639.0666856891,-1648.794330207,-1658.276618706,-1523.222876708
COC1C2CN2C1C#C,1.675,77.96,-0.2333,0.0255,0.2588,1101.6345,0.14618,32.636,-1738.741470267,-1749.257893598,-1759.333805611,-1616.8202366211
C1CC23C4C2N2C4C32C1,2.0858,78.09,-0.2075,0.0601,0.2676,898.0647,0.149734,27.08,-1771.3531129971,-1783.3466925141,-1793.422604527,-1647.8047485141
CCCNC(C#N)C#N,4.323,78.16,-0.2752,-0.0197,0.2555,1722.8636,0.146647,34.84,-1758.1716589431,-1767.7838418051,-1777.859753818,-1637.7344840821
CC1C2CC1(CO)O2,2.2689,67.95,-0.2416,0.0742,0.3159,950.9356,0.152957,30.053,-1667.148340948,-1678.1899893121,-1688.266528834,-1546.9176165481
CC(O)C1(CC1)C#N,3.2556,68.59,-0.2798,0.0247,0.3046,935.7366,0.140938,31.608,-1654.456971423,-1664.152612982,-1673.636156499,-1541.416245145
CC1CC2CC3C2OC13,1.5239,79.8,-0.2295,0.0784,0.3079,967.7578,0.185725,30.065,-2023.6813844961,-2037.8681079681,-2049.723007996,-1880.547836614
O=COC(C#N)C1CN1,2.3938,67.53,-0.2733,-0.0312,0.2421,1257.2331,0.111547,30.171,-1506.838616718,-1514.6159632641,-1522.912887262,-1405.4005318501
CCC(C)(C)C1CN1C,1.2243,93.03,-0.2145,0.0733,0.2878,1458.5304,0.23847,42.103,-2334.1596600071,-2350.2659335101,-2365.085813563,-2160.6490289441
c1(c(c(oc1N)N)N)N,1.1152,73.81,-0.1748,0.0423,0.2172,1185.1544,0.13769,35.492,-1598.144313763,-1607.347360757,-1616.830276765,-1481.984867755
O=C1C=CCC2CN12,4.39,67.09,-0.2429,-0.0416,0.2013,798.2606,0.120894,24.729,-1531.289504903,-1540.5628329051,-1548.859756903,-1430.2567908491
C1NC1C#CC1CCO1,1.4873,84.28,-0.2409,0.0175,0.2583,1794.0477,0.147864,31.202,-1746.606040564,-1757.0189249101,-1767.094836923,-1626.267384616
C1C2C1C1OC2C11CN1,1.3947,74.16,-0.2431,0.0662,0.3093,926.4396,0.150009,27.975,-1743.0957552181,-1754.965715462,-1765.041627475,-1619.391140994
O=CCC1NC1C1CN1,4.0345,76.92,-0.2397,-0.0216,0.2181,1482.8655,0.159461,32.254,-1783.034193032,-1794.301117127,-1804.969397636,-1655.0825978961
CNc1nc2n(n1)CC2,1.9901,77.43,-0.1977,0.0208,0.2185,1245.7834,0.138514,29.278,-1632.662328835,-1642.71816056,-1652.201076568,-1516.470879868
CCN=C1NC2CC2O1,3.1252,79.47,-0.2158,0.0541,0.2698,1350.3708,0.160154,31.886,-1813.171567775,-1824.738441172,-1835.40734919,-1684.722358002
CC(C)C(C)(CO)CO,2.1387,84.29,-0.2619,0.0601,0.3221,1320.5479,0.22657,43.322,-2232.8200940521,-2247.8476795841,-2262.0745636321,-2065.5042318371
C1CN1CCOCCO,2.5509,80.4,-0.2392,0.0775,0.3167,2059.9368,0.193176,36.212,-1966.2379556181,-1979.379249096,-1991.827145129,-1819.575924629
CC1=CC=CC(O)CC1,1.6483,90.44,-0.2104,-0.0271,0.1833,1362.1562,0.18338,34.779,-2050.0775505811,-2063.0801645701,-2074.935064598,-1908.8152345371
CC(=O)C1CCN1C=O,5.9986,74.7,-0.2389,-0.0303,0.2087,1250.5276,0.145957,32.513,-1767.8020395661,-1777.869166453,-1787.944450957,-1647.0316574261
Cc1cnn(c1)C(C)C,2.2376,86.31,-0.2241,0.0321,0.2562,1400.5339,0.182557,35.243,-2014.5241456591,-2027.0416951911,-2038.896595219,-1874.423976283
CCCCC12CC1CO2,1.5002,87.08,-0.2282,0.082,0.3101,1792.7292,0.204981,35.965,-2143.1854534741,-2157.5641947001,-2170.605086738,-1989.3189916561
c1c(nc(o1)N)N2CC2,2.147,72.86,-0.2027,0.0315,0.2342,1211.5306,0.125968,29.543,-1578.104186339,-1587.447795349,-1596.337087843,-1468.472088949
CC(C=O)(C#C)C1CO1,1.3999,74.15,-0.2566,-0.0355,0.221,1122.0303,0.131513,34.512,-1700.3887476961,-1709.448095129,-1718.930383628,-1586.084845801
C#CC(C#C)C1CC1,0.7433,75.94,-0.261,0.0357,0.2967,1057.1007,0.127845,31.501,-1632.564437431,-1641.4669076141,-1650.357455126,-1526.77332263
OCC(=O)C1OC1C#C,2.9238,69.16,-0.2723,-0.0491,0.2232,1273.9102,0.108692,32.265,-1524.0988792721,-1531.726251167,-1540.023175165,-1422.842144505
N#CC1COCO1,2.8689,50.17,-0.2911,0.0021,0.2932,687.7084,0.091473,21.053,-1199.603307719,-1206.419937986,-1212.939128987,-1120.720406347
c1c([nH]c(=O)c(n1)F)N,6.509,67.06,-0.214,-0.0464,0.1675,1086.078,0.090357,28.096,-1358.404500313,-1365.324669565,-1372.435601553,-1268.136703154
CC1C2CCOC(=O)C12,4.4426,74.94,-0.2547,0.0073,0.2619,1043.2614,0.160961,30.979,-1883.0133194751,-1894.8594343771,-1905.528342395,-1753.9748787511
CC1OC2CC3CC1C23,1.4577,80.94,-0.2357,0.0758,0.3115,1013.3516,0.184769,30.477,-2030.595906167,-2044.609437155,-2056.464337183,-1887.831333577
c1(noc2n1nnn2)N,5.6933,57.57,-0.2726,-0.0515,0.2211,889.7094,0.067783,23.845,-1074.723996647,-1080.529082406,-1086.453394875,-996.357535182
N#CC12CC3C(CO1)C23,5.0541,72.06,-0.2636,0.0143,0.2779,959.0629,0.12616,27.142,-1663.478668316,-1673.4347261101,-1682.324646113,-1553.4775956341
NC(=O)C1NC1CC#N,7.5833,71.3,-0.2616,0.0,0.2616,1414.857,0.124356,32.383,-1590.034387447,-1598.5208191631,-1607.410739166,-1481.819205379
C1C2C1C1C3CCC1C23,0.2045,84.62,-0.2453,0.0965,0.3418,995.1314,0.18743,28.135,-2075.651052367,-2090.3667659261,-2102.221038445,-1932.1987299131
CC1=NC2CC(=O)C2O1,1.7552,70.0,-0.2437,-0.0431,0.2006,1073.0377,0.123972,28.788,-1642.1659526401,-1651.5196017941,-1660.409521797,-1533.01076209
c1cnc-2ncnc2[nH]1,5.756,75.07,-0.2503,-0.0819,0.1683,897.1518,0.09506,22.539,-1430.992858906,-1439.027484142,-1446.137788621,-1339.629431033
CN=C1CC(CO1)C=O,2.0103,76.27,-0.2538,-0.0334,0.2204,1380.9561,0.146512,31.933,-1765.3459693401,-1775.5273028651,-1785.602587369,-1644.586254853
N=COC(C#C)C#N,3.6796,63.82,-0.2902,-0.0287,0.2615,1066.0604,0.081119,27.934,-1257.453989938,-1262.902650585,-1269.420586568,-1178.107359415
CN=c1ccnncc1,2.5119,87.44,-0.2321,-0.0983,0.1338,1189.2903,0.124462,29.389,-1600.907863399,-1610.0763973981,-1618.966317401,-1491.8718995591
CC1CC11OCC=C1,1.2975,75.66,-0.207,0.0177,0.2247,935.5984,0.153491,29.092,-1757.519677092,-1768.716320179,-1778.792859701,-1637.4351622891
C1C2OC2C2=C1N=CO2,1.8149,66.12,-0.2344,-0.0108,0.2237,928.4674,0.103792,23.881,-1500.5308962501,-1509.2099732291,-1516.913901222,-1403.208015404
COCC(N)C(=O)OC,1.0229,73.02,-0.2445,0.0133,0.2578,1436.7605,0.16874,37.174,-1830.7957855491,-1841.647926195,-1852.909830218,-1697.537974309
CCC12CC1C(=O)N2C,3.9189,80.21,-0.2318,0.0163,0.248,1210.7821,0.169895,34.384,-1927.8174620751,-1939.7162877331,-1950.977564247,-1793.0354314741
CCC1(C)C(C)OC1=O,4.0728,78.06,-0.2619,0.0168,0.2786,1198.9486,0.180765,36.567,-2015.3775578991,-2027.7896859191,-2039.6445859471,-1874.2200358581
c1cn2c(noc2n1)N,5.6111,65.03,-0.2274,-0.0069,0.2205,937.6756,0.092394,25.456,-1340.917079501,-1348.37878902,-1355.489721008,-1249.844815804
COC1=COC=CC1=N,2.9084,77.21,-0.209,-0.0194,0.1896,1144.7418,0.125612,29.475,-1629.2047542451,-1638.537068093,-1647.426988096,-1519.781617352
CCc1c(nc([nH]1)O)C,2.0019,79.49,-0.1899,0.0536,0.2435,1331.1888,0.159368,34.851,-1853.3704218241,-1864.2865683881,-1874.955476406,-1725.1985710291
C1C2C3OC=NC2C13,1.8857,63.79,-0.2491,0.0126,0.2618,694.8342,0.122673,21.891,-1503.8767742381,-1513.922565819,-1522.220117326,-1401.718936547
O=CC1(OC2CC12)C=O,2.9791,66.2,-0.2504,-0.06,0.1904,1007.2289,0.109327,29.422,-1534.5249413071,-1542.727738955,-1551.024662953,-1432.337610693
CC1OC1(C)CC#N,5.0124,69.0,-0.2775,0.0291,0.3066,1103.9676,0.139813,31.576,-1655.710734405,-1665.236321025,-1674.719864542,-1543.05090609
CC12NC1C1C(O)C21O,2.8502,71.54,-0.2131,0.0645,0.2776,1019.0821,0.146177,33.217,-1692.0083650011,-1702.7663792971,-1712.841663801,-1569.1050797701
C1CC=C2C3OC3C2O1,1.9609,73.99,-0.2381,-0.0014,0.2367,983.188,0.137097,27.644,-1699.1010992281,-1709.8427982901,-1719.325714298,-1582.672451859
CNc1cn[nH]n1,1.5447,55.72,-0.2067,0.0068,0.2135,726.3864,0.104677,22.741,-1213.819524114,-1221.342102006,-1228.453661503,-1127.69014881
OC1COCCC11CN1,0.4947,74.26,-0.2442,0.0725,0.3167,1066.0023,0.173092,32.157,-1860.3251040711,-1873.0396914291,-1884.301595452,-1724.071564865
O=C1CCC1C1CCC1,2.5646,83.6,-0.2338,-0.0165,0.2173,1390.1238,0.182497,32.886,-2038.7704659101,-2051.9073668251,-2063.762266853,-1897.840729636
N=C1OC2CC3CC2C13,3.1861,76.03,-0.2501,0.0256,0.2757,924.5335,0.152317,26.274,-1807.538419482,-1819.69452383,-1829.770435843,-1683.666260355
CNc1ccnc(c1)F,5.2394,76.34,-0.2211,-0.0062,0.2149,1283.0635,0.125421,29.875,-1649.948319258,-1659.106185604,-1667.996105607,-1540.877842423
CC1CCC2=CC=NN12,2.7986,81.7,-0.2278,0.0335,0.2613,1081.0672,0.163195,29.315,-1893.3157622371,-1905.4913193641,-1916.160227382,-1763.7671566961
CC(C=O)C(=O)C1CC1,0.884,78.35,-0.2508,-0.0486,0.2021,1323.4315,0.156434,34.554,-1874.9717916401,-1885.68337027,-1896.351650779,-1747.962715022
CN1CC12CC(=O)C2,2.631,69.81,-0.2355,-0.0243,0.2112,1020.7422,0.140358,29.347,-1634.345935482,-1644.5743321821,-1654.057875699,-1520.850892688
CCC1OCC1(O)C#N,2.2768,73.27,-0.2691,0.0023,0.2714,1266.2473,0.145548,34.202,-1744.2039361121,-1754.1744266131,-1764.250338626,-1623.02065305
O=COC1CC2(CO2)C1,4.2113,71.4,-0.2733,0.0043,0.2775,1579.9066,0.134116,30.548,-1676.4561819451,-1686.2559899981,-1695.738906006,-1561.6239174721
CN(CC#C)CC#N,3.912,71.93,-0.245,0.0062,0.2512,1247.0595,0.128275,31.406,-1561.966537386,-1570.596041154,-1579.486588666,-1456.012897754
COC1CC(N)C(=O)O1,3.018,68.26,-0.2391,0.0056,0.2447,1131.4275,0.148467,32.106,-1722.0622810471,-1732.5517214911,-1742.627633504,-1599.854275788
O=C1CN=C2NCC12,2.1929,63.35,-0.2381,-0.0319,0.2061,803.7322,0.109076,23.983,-1405.942072117,-1414.444191558,-1422.14874706,-1311.081536587
C#CCC(=O)C(=O)N,1.6085,60.93,-0.2467,-0.0702,0.1766,1102.9574,0.092616,29.95,-1358.089490795,-1364.269199427,-1371.380758924,-1272.073067111
CC1NC1(C)CCC#N,3.297,84.31,-0.2533,0.0348,0.2881,1693.7148,0.181316,37.051,-1992.3442125451,-2004.5454975411,-2016.400397569,-1851.813571995
C1C2C3OC4C=C1C2C34,1.5474,76.35,-0.2154,-0.0209,0.1945,784.1422,0.138894,24.896,-1725.581351519,-1737.168305204,-1746.651221212,-1608.229010902
c1coc2c1ncnc2,2.8107,71.62,-0.2519,-0.0533,0.1986,915.2698,0.09389,22.583,-1483.7669933151,-1491.7696155921,-1498.88054758,-1392.827761526
[O-]C(=O)C1CNC(=[NH2+])N1,6.0632,66.47,-0.2277,0.0257,0.2534,1157.2843,0.127035,30.154,-1565.3092778291,-1574.4878519721,-1583.377771975,-1455.6953782
N=C1OC(C#N)C11CO1,1.1287,65.3,-0.2975,-0.0263,0.2712,1053.8948,0.088394,27.571,-1369.327549476,-1376.0883314421,-1383.19926343,-1279.77323005
CCN1CC(=NO)C1C,0.8077,84.97,-0.2191,0.0072,0.2263,1511.2781,0.180065,37.021,-1901.078048567,-1913.3659298051,-1925.220829833,-1759.943744359
Cc1ccc(cn1)O,3.0271,71.52,-0.2241,-0.0195,0.2046,967.6925,0.12005,26.904,-1567.910930143,-1576.7249215571,-1585.022473064,-1467.422266392
O=C1CC2C(CN12)C#N,1.6932,70.69,-0.2629,-0.0258,0.2371,1176.9652,0.113593,27.625,-1563.9695461141,-1572.6291703141,-1580.925466803,-1461.171021734
CC(=O)C(C#C)(C#C)O,2.6207,74.04,-0.2519,-0.031,0.2209,1103.497,0.106085,36.606,-1567.521874563,-1574.410668365,-1582.707592363,-1466.907709012
OC(C1CC1)C1CO1,1.4445,67.79,-0.2553,0.0668,0.3221,1067.1959,0.152277,30.828,-1682.375474342,-1692.9559035911,-1703.031815604,-1563.285561304
CC#CCC(C)O,1.5386,68.81,-0.2431,0.0613,0.3044,1179.2053,0.145607,31.243,-1601.863559606,-1611.210306161,-1620.694477187,-1492.816928113
CC1C2OCC2OC1=O,3.6038,67.51,-0.2631,0.0068,0.2699,1009.3751,0.136852,28.678,-1704.5008141731,-1714.8277297861,-1724.3106457941,-1588.434239497
NC1=NC=NNC1=N,1.3003,65.74,-0.2091,-0.0353,0.1738,792.8941,0.099114,25.342,-1270.287176497,-1277.687390134,-1284.798322122,-1181.477082745
O=CC1=CC2C3OC2C13,3.2379,73.09,-0.2452,-0.0726,0.1726,1071.8166,0.112608,26.115,-1568.6946888841,-1577.851927721,-1586.148851719,-1465.561702207
CCC1C=CC(C)C1C,0.1969,94.38,-0.2313,0.0267,0.258,1466.4073,0.229069,38.634,-2354.8216488501,-2370.8112056791,-2385.038089727,-2187.219015022
O=C1OC2CC2C=C1,4.8697,63.87,-0.2595,-0.0477,0.2118,793.1692,0.108801,24.011,-1478.320215195,-1486.891360626,-1494.595288619,-1383.706918211
C1C2CNC3=C2N1N=C3,3.64,73.63,-0.2118,-0.0298,0.182,854.7255,0.12809,25.45,-1572.087002538,-1582.3455196701,-1591.235439673,-1461.465323455
Cc1ncn(n1)C(=O)N,2.9101,69.29,-0.2694,-0.0293,0.24,1212.7943,0.113875,29.807,-1515.703436361,-1523.778222173,-1532.075146171,-1412.943817539
CCC1(COC1)C,1.9318,66.66,-0.242,0.0714,0.3135,822.1934,0.170864,29.208,-1729.69090796,-1741.522590155,-1752.192753191,-1605.777333239
CC1CC2OC(=O)C12N,3.3242,71.07,-0.2422,0.0065,0.2487,1013.1664,0.147514,32.334,-1756.5671184301,-1767.125584864,-1777.201496877,-1634.321462631
CC#CC12CC1(O)CC2,1.1325,88.8,-0.2046,0.0475,0.252,1450.81,0.157092,35.178,-1881.8248174291,-1892.5715365631,-1903.240444581,-1755.2261316971
CC12OC3C1(O)CC23O,3.5095,68.22,-0.2212,0.06,0.2812,970.1615,0.132768,33.133,-1627.1427596711,-1636.847186356,-1646.329474855,-1511.149603548
OC1CN2CC(C#N)C12,4.0204,72.19,-0.233,0.0272,0.2603,1039.9417,0.136852,30.058,-1660.253899565,-1670.318516416,-1679.801432424,-1544.405070512
c1cc(cc(=O)nc1)N,6.3125,80.18,-0.2263,-0.0761,0.1502,1084.9759,0.114305,29.291,-1587.9378798781,-1596.492082566,-1604.789006564,-1484.919727348
CC1NC1C(C=O)C#N,3.613,73.38,-0.2626,-0.0517,0.2109,1241.3793,0.134048,32.895,-1683.121582543,-1692.299529177,-1701.782445185,-1568.859096242
CC1=COC(=N)C(O)=C1,2.54,79.17,-0.201,-0.0339,0.1671,1172.4934,0.125113,30.4,-1655.467888422,-1664.749374041,-1673.6392940441,-1545.912974639
C1C2CCC12C1CCC1,0.2313,90.08,-0.2387,0.0873,0.326,1324.3993,0.207462,33.267,-2192.346391061,-2207.5302263341,-2220.571118372,-2037.530508126
CC1CCC(=CC1)C#N,4.762,88.12,-0.2586,-0.0335,0.2251,1435.0058,0.172479,33.107,-2009.4915234791,-2021.8126626941,-2033.073939208,-1874.3831881981
NCC([NH3+])CC([O-])=O,6.8874,64.82,-0.2446,0.0331,0.2777,1264.2763,0.155072,31.89,-1633.1568059271,-1643.670091713,-1653.746631235,-1513.172065055
COC12C3CC1C(O)C23,2.4335,75.11,-0.2353,0.086,0.3213,1095.6507,0.158909,31.972,-1815.586849916,-1827.2873827301,-1837.956290748,-1686.6607333031
NC12C(CO)C1OC2=O,4.3284,65.13,-0.2395,-0.0053,0.2342,1139.0663,0.123331,32.008,-1558.3025123351,-1567.054380358,-1575.944300361,-1449.425308272
CC1(CO)C2CCC12C,1.4861,86.4,-0.2403,0.0747,0.315,1238.1404,0.204512,38.067,-2145.426915622,-2159.607364004,-2172.647628533,-1990.880861557
CNc1cccc(n1)O,2.453,81.72,-0.1953,-0.0007,0.1946,1272.8996,0.13816,31.14,-1738.1905173651,-1748.1541052671,-1757.637021275,-1622.2745448491
O=C(C#N)C12CC(C1)N2,4.4456,71.66,-0.266,-0.0956,0.1704,1086.4931,0.11306,28.119,-1526.2713154301,-1534.7596296731,-1543.056553671,-1424.064532037
CN1C2CC1C1NC21,2.0014,71.14,-0.1942,0.0828,0.2771,749.8104,0.156131,26.552,-1662.028495017,-1673.9392433461,-1684.015782868,-1540.636251458
CC1OCC(=O)C1C#N,4.2203,69.62,-0.2667,-0.0545,0.2122,1086.6224,0.123454,30.558,-1646.2980994051,-1655.215629804,-1664.105549807,-1537.558947322
ON=C1COC1CC#N,5.0726,70.57,-0.2681,-0.025,0.2431,1437.4155,0.111065,30.691,-1477.3431836821,-1485.178261056,-1493.475185054,-1375.554948792
COC1(C)C2C3CC2C13,1.0429,82.88,-0.2437,0.0886,0.3323,1136.3893,0.181617,33.088,-1985.7202275411,-1999.0830316961,-2010.937931724,-1843.676662792
CC1CC=CC=CC1O,1.2898,87.52,-0.2226,-0.0308,0.1918,1183.018,0.183714,34.579,-2047.2882730761,-2060.3567755101,-2072.211675538,-1905.6588642671
C1OC2C3C4C3C2C14,1.6274,65.54,-0.2349,0.0979,0.3327,660.0824,0.133889,22.271,-1606.1092855001,-1617.07814282,-1625.968690332,-1497.513832978
N=C1CC(=CCO1)C#N,4.308,75.94,-0.2725,-0.0581,0.2144,1219.7201,0.113713,28.697,-1584.292052588,-1592.5870940591,-1600.884018057,-1482.402788749
OC1C=CC2CC12O,1.5697,64.81,-0.2336,0.0029,0.2364,804.0996,0.130472,28.63,-1575.5966603751,-1585.2753591911,-1594.165906703,-1467.9920445641
COC1(C)OC(C)C=C1,0.7046,80.47,-0.2482,0.0127,0.261,1179.259,0.180201,36.26,-1993.5283220281,-2006.128702748,-2017.983602776,-1852.188822377
N#CC1C=CC2CN1C2,4.7555,76.5,-0.2351,-0.013,0.2221,1005.7138,0.13888,27.924,-1725.1477428001,-1735.8850492991,-1745.367965307,-1608.5578256181
OCC#CCC(O)CO,2.5866,77.3,-0.255,0.0257,0.2807,2086.6264,0.156528,37.616,-1781.5802546791,-1791.626673769,-1802.295581787,-1655.870121691
CCC1OCC(CO)=C1,2.3814,82.61,-0.2246,0.0251,0.2497,1583.5902,0.181133,35.595,-1988.8458498701,-2001.260487926,-2013.114760445,-1848.286343906
c1c(cc(nc1N)O)N,2.3908,77.81,-0.1971,0.0209,0.218,1176.0289,0.127141,32.078,-1631.527165054,-1640.76033248,-1649.650252483,-1521.399963063
C(CNC(=O)N)C(=O)N,2.8876,69.6,-0.2423,0.0333,0.2756,1730.7117,0.147468,36.47,-1700.901422549,-1710.381828521,-1720.457740534,-1580.291055204
COCC1(CC1)CO,2.9135,72.16,-0.2476,0.0736,0.3213,1110.9063,0.175926,33.278,-1819.3970845641,-1831.4176469681,-1842.6801785,-1686.942484844
CC(C)C(O)C#C,1.3225,65.73,-0.2636,0.0312,0.2948,851.9154,0.145386,31.694,-1593.1957777891,-1602.830550975,-1612.314722001,-1482.5709611611
COC=NC1CC1C=O,5.3923,81.9,-0.2325,-0.0094,0.2231,1776.518,0.144767,33.606,-1742.140059011,-1751.982537676,-1762.058449689,-1621.808933171
CCCc1ncncn1,0.9747,79.55,-0.2654,-0.0467,0.2187,1438.3128,0.149751,29.903,-1792.89988953,-1803.6259008671,-1813.701185371,-1671.2353070651
N=C1OC(C=C1)C1CC1,4.0628,79.74,-0.2453,-0.0321,0.2132,1149.4451,0.149146,29.9,-1805.514702957,-1816.656125252,-1826.732037265,-1683.146055394
CCC12CC(CO)C1O2,0.6713,79.12,-0.2448,0.0775,0.3223,1484.055,0.180838,35.608,-1964.3560561271,-1976.9501617571,-1988.805061785,-1823.3660789891
c1cnccc(=O)c1O,3.6461,77.99,-0.2437,-0.0818,0.1618,1057.7939,0.102794,27.096,-1521.670419442,-1529.6090358011,-1537.312963794,-1425.414931405
O=C1CC23CCC2CN13,3.8435,76.04,-0.2382,-0.0001,0.2381,1035.8251,0.148933,28.766,-1786.6310746201,-1798.0931540141,-1808.169066027,-1663.625505422
CCc1cc([nH]c1C)C,1.8489,92.55,-0.1818,0.0497,0.2315,1443.1306,0.193576,37.613,-2141.0042321901,-2154.0388491381,-2166.486745171,-1994.088687565
CC12CC1OC(CO)C2,2.7468,78.09,-0.2346,0.0833,0.3179,1287.8661,0.182612,34.32,-1980.881505642,-1993.944988004,-2005.799888032,-1839.185580879
Cc1cnc(nc1C)O,2.6691,78.41,-0.2402,-0.0309,0.2092,1183.6637,0.13698,31.047,-1743.211844383,-1753.122721529,-1762.605637537,-1627.270143998
CC1C2NC2C1C#N,5.3941,68.46,-0.2487,0.0291,0.2779,856.9511,0.131414,27.553,-1571.270613329,-1580.8840512091,-1589.774598721,-1463.943984005
CC(C)(C)N=C1CCO1,2.192,85.86,-0.2429,0.028,0.2709,1385.4975,0.192194,37.447,-2055.6573606091,-2068.944236175,-2081.392132208,-1907.782982232
CCC1C2(C)CC1(C)C2,0.1083,94.13,-0.2763,0.0863,0.3626,1332.0493,0.228085,38.841,-2323.3577200811,-2339.3165289691,-2353.542785508,-2155.7387710191
CC1C(OC1=O)C#N,3.9422,59.21,-0.2974,-0.0194,0.278,948.23,0.094979,26.012,-1372.26805665,-1379.156850452,-1386.268409949,-1285.161022324
CC1(C)CC(CO)O1,2.6864,71.15,-0.2448,0.0743,0.3191,1102.0012,0.175381,33.503,-1833.3008014771,-1845.4267853931,-1856.689316925,-1700.641633823
COC1(C)CC1C1CC1,1.0896,87.61,-0.2403,0.0871,0.3274,1454.753,0.203668,37.888,-2141.66939173,-2155.734378456,-2168.775270494,-1987.8223826911
OC12CC3C(CC13)C2=O,2.5598,71.37,-0.2418,-0.0147,0.2271,888.7746,0.137448,28.248,-1726.1661899071,-1736.983190049,-1746.466106057,-1609.3836274621
N=C1ON=C(C=N1)C#C,3.7443,76.59,-0.2595,-0.1101,0.1494,1164.4871,0.076419,27.292,-1283.619232711,-1289.601903517,-1296.1198395,-1200.962492213
CC(=NO)C1(CC1)OC,0.6713,78.95,-0.2365,0.0068,0.2432,1260.9364,0.167356,37.357,-1835.9746173261,-1847.274799398,-1858.536703421,-1701.8037804911
C1C2C3C4COCC13N24,2.3634,75.41,-0.2313,0.0811,0.3125,896.8391,0.150136,26.553,-1736.2308067581,-1748.197403388,-1758.273315401,-1612.561960547
CC1N=COC2C(O)C12,1.9537,71.53,-0.2399,0.0127,0.2525,976.8316,0.148591,31.027,-1741.192520421,-1752.173300412,-1762.249212425,-1618.310570496
CC12CC(=O)OCC1N2,3.6325,71.71,-0.2584,0.0047,0.263,1087.4894,0.148572,30.786,-1764.6845748541,-1775.632724377,-1785.7086363901,-1641.9751899041
c1cncn2c1ncc2,1.7745,77.8,-0.2231,-0.0426,0.1805,925.8068,0.106106,23.466,-1552.595945489,-1561.3986417411,-1569.102569734,-1454.959310143
OC12C3CC1C3NC2=O,3.2737,68.42,-0.2508,0.0063,0.2571,910.8497,0.125963,28.081,-1616.7712909191,-1626.6947182451,-1635.584010739,-1506.3554347881
O=CC1CC2COC12,3.1913,64.01,-0.2457,-0.0187,0.227,820.7101,0.13045,25.744,-1567.2576932741,-1577.051226237,-1585.941773749,-1460.3314146921
CC(=N)OC1(CC1)C#N,4.6622,74.5,-0.2774,0.0119,0.2893,1192.2547,0.134109,33.2,-1692.731882878,-1702.0554116,-1711.538327608,-1577.86510541
C#CC1(CC1)C(=O)N,2.7673,68.54,-0.2469,0.0245,0.2714,903.0607,0.117495,30.805,-1522.653098536,-1530.809460518,-1539.106384516,-1422.636949062
CC12NC(C)(C=C1)C2=O,1.3395,77.83,-0.2413,0.0008,0.2422,1022.8201,0.146356,32.731,-1791.777275929,-1802.3878256101,-1812.463737623,-1669.4588290861
CC(OCCCO)C#C,2.6148,82.81,-0.2527,0.04,0.2927,2139.7898,0.178234,39.324,-1954.0448282391,-1965.5753061141,-1977.430206142,-1815.1588887781
CCN=C(C(=O)C=O)N,4.9473,75.77,-0.2395,-0.1017,0.1377,1479.1193,0.1332,34.947,-1650.037425536,-1658.765448217,-1668.248364225,-1536.214823044
C1OC2C3CC4C3N4C12,0.9494,72.75,-0.2398,0.0676,0.3074,856.2692,0.151254,25.803,-1758.3906595841,-1770.603239742,-1780.679151755,-1634.4206090531
CC1(O)C=CCC2OC12,2.284,76.4,-0.2493,0.0098,0.259,1046.0812,0.159073,32.814,-1860.4393107091,-1872.1159981811,-1882.784906199,-1731.2722306401
C[NH2+]CC1=C([O-])C=NN1,4.88,75.81,-0.1987,0.0253,0.224,1339.4369,0.150097,31.904,-1705.624055283,-1716.2258198381,-1726.3017318511,-1583.134925992
O1C2C3C4C3N3C4C1C23,0.9679,68.04,-0.2296,0.0569,0.2866,728.8225,0.12842,22.537,-1621.1920918241,-1632.2939810521,-1641.183901055,-1509.898978111
C(C(=O)C(F)(F)F)O,3.5023,40.99,-0.2799,-0.0516,0.2283,922.4261,0.065931,26.997,-1072.7749536931,-1077.424167874,-1083.349107852,-1000.6183212921
OC1CCCC1N1CC1,1.8941,81.9,-0.2357,0.0761,0.3117,1241.6374,0.195969,33.787,-2038.7767410001,-2052.8643180501,-2065.312214083,-1890.4913442281
c1c2n(cn1)CC(=O)O2,2.7119,64.58,-0.2304,-0.0317,0.1987,1006.4737,0.092258,23.961,-1425.762571391,-1433.367980471,-1440.478912459,-1335.152781827
O=C1C2C=CC3CN2C13,3.2846,72.53,-0.2327,-0.0334,0.1993,858.1596,0.12667,25.914,-1648.6249027771,-1658.9681336241,-1667.858053627,-1538.1099002241
CCC12CC(O1)C2O,1.689,67.9,-0.2483,0.0816,0.3299,932.2552,0.153063,29.722,-1674.3126112011,-1685.4697212211,-1695.546260743,-1554.0122333021
C1CC1C(CO)CO,2.0249,71.01,-0.2483,0.0715,0.3198,1168.4014,0.175779,34.172,-1819.3751217491,-1831.1810760751,-1842.443607607,-1687.335305478
c1coc2n1c(nn2)O,5.0936,60.48,-0.2253,-0.0116,0.2137,919.3804,0.080058,24.213,-1279.29004812,-1286.038279906,-1292.556215889,-1194.835494337
CC(C)(C)c1cnon1,3.7776,76.29,-0.2969,-0.0394,0.2574,1195.9912,0.157702,33.699,-1798.982334267,-1810.207842768,-1820.876750786,-1670.419545365
CNC(=O)C(N)C#C,3.4833,68.01,-0.239,0.022,0.261,1073.1748,0.129126,32.714,-1531.515408143,-1539.847472645,-1548.738020157,-1425.81967471
c1ccc2c(c1)[nH]cn2,3.38,80.86,-0.2231,-0.0127,0.2103,971.2222,0.118136,25.014,-1679.87296845,-1689.414870304,-1697.711794302,-1575.916062456
COCCOC1CC1C,1.1461,84.24,-0.2404,0.0902,0.3306,1738.7372,0.203047,37.993,-2089.9237445721,-2103.591518101,-2116.63178263,-1937.2928479751
CCC1CC(=O)N1CC,3.8172,84.64,-0.2375,0.0385,0.276,1444.7844,0.193142,36.635,-2075.6265795161,-2088.7484202151,-2101.196316248,-1928.7035047831
CN1CC2(C)CC1C2=O,3.2566,79.54,-0.2097,-0.0059,0.2038,1102.1786,0.170632,33.225,-1918.394159422,-1930.7554592131,-1942.017363236,-1782.732988712
CNC=[NH+]CC([O-])=O,7.4515,68.28,-0.2331,0.0073,0.2405,1500.7405,0.129663,30.276,-1512.553341181,-1521.126996648,-1530.01754416,-1406.924123702
CC1CC23OC4C2CC134,1.8152,79.44,-0.2101,0.0636,0.2737,945.2236,0.158774,30.056,-1816.6536152161,-1828.999227282,-1839.6681353,-1686.912991921
CC1(CN1)C1=CC=NN1,3.715,78.33,-0.2253,0.0242,0.2495,1174.6867,0.149965,30.736,-1751.377619,-1762.3050607261,-1772.380972739,-1629.005833892
CCC(C)C(C)C#N,4.0584,79.03,-0.3104,0.0385,0.3489,1254.2468,0.187411,35.662,-1972.7609116731,-1985.2194753591,-1997.075002896,-1834.261517756
CC1(CC(O)C1)NC=O,4.7618,75.95,-0.2421,0.0316,0.2736,1275.589,0.169485,35.837,-1884.367483897,-1896.129512593,-1907.3914166161,-1749.436106154
N=C1CCC(=O)O1,2.4934,51.92,-0.2786,-0.0143,0.2644,676.8746,0.091258,21.257,-1238.05015664,-1244.977228491,-1251.496419492,-1159.034850869
CN1C(=N)C=C(N)C1=O,3.282,78.36,-0.2221,-0.0522,0.1699,1110.1176,0.125644,31.943,-1622.416361883,-1631.164464852,-1640.054384855,-1513.189007798
C1CC1(CC=O)NC=O,3.485,73.36,-0.2454,-0.0245,0.2209,1282.8753,0.145398,33.553,-1760.9477587591,-1770.9860202321,-1781.061304736,-1640.1541587861
C1CC12CC3(O2)CC3,1.475,73.02,-0.214,0.078,0.2921,993.5674,0.152916,29.068,-1731.2672105681,-1742.6521063551,-1752.728645877,-1611.0019731731
C1NC11CC=CCC=C1,1.4153,87.22,-0.2225,0.0133,0.2357,1156.1858,0.173111,31.698,-1965.476787201,-1978.238437734,-1989.499714248,-1829.99822161
OC12CC3C4N3C1C24O,2.7363,66.27,-0.2153,0.0448,0.2601,874.2961,0.124669,28.763,-1575.366992081,-1585.198175584,-1594.088095587,-1464.961176094
O=C1CC2COC(=O)C12,5.5176,65.76,-0.2606,-0.0445,0.2161,996.3024,0.113237,26.897,-1591.2912879741,-1600.109671951,-1608.406595949,-1488.5630446021
Cc1ccc(cc1F)F,1.4477,71.62,-0.2374,-0.009,0.2284,1178.9949,0.111526,29.066,-1622.6792881541,-1631.1788975591,-1639.4758215571,-1520.4480319101
CC12CN3C4CC1C2C34,1.6643,80.35,-0.2191,0.0911,0.3101,936.3781,0.174432,28.927,-1974.718739753,-1988.2352836131,-1999.497187636,-1837.937465478
CC(N=CNC=O)C#N,5.2978,76.92,-0.2715,-0.0364,0.2352,1555.8745,0.123258,32.615,-1605.164256946,-1613.4373356021,-1622.327255605,-1497.21137364
CN=c1cncnn1C,0.4642,83.0,-0.2122,-0.0714,0.1408,1144.0801,0.136767,30.639,-1639.784555985,-1649.547341007,-1659.030257015,-1523.875486068
C1C2C3C4CCC13N24,1.606,71.67,-0.2267,0.0943,0.321,707.0213,0.145238,23.507,-1641.896751279,-1653.5765762961,-1663.060119813,-1526.6653910821
CN=C1OC2CCCC12,2.3692,81.71,-0.2448,0.033,0.2778,1269.8224,0.172575,31.351,-1935.277289067,-1947.754050514,-1959.015954537,-1800.198446709
Cc1cnccc1O,2.9639,69.97,-0.2445,-0.0042,0.2403,871.187,0.120753,26.502,-1569.310275213,-1578.29181153,-1586.588735528,-1468.285718776
CC1(C)COCC2OC12,1.0563,77.41,-0.2509,0.0798,0.3307,1072.6712,0.182509,33.933,-1982.5814275231,-1995.821239914,-2007.6761399421,-1840.183947698
N#CC12CCC(CN1)C2,4.9012,78.51,-0.2349,0.033,0.2679,1045.6087,0.16353,29.641,-1881.846780244,-1894.1327789551,-1904.801059464,-1752.042151031
C1C2C3OC22CC1OC32,2.6534,72.54,-0.232,-0.0234,0.2086,933.113,0.138219,27.578,-1758.1735414701,-1769.012504427,-1778.495420435,-1641.563544
COC12CC1CC2O,1.1442,68.18,-0.2408,0.0737,0.3145,917.0969,0.152636,30.628,-1682.2725628661,-1693.106505751,-1703.182417764,-1562.29660712
CCC(C=O)N1CC1C,2.4964,83.43,-0.2357,-0.0223,0.2134,1373.3239,0.191271,37.588,-2039.613838006,-2052.567506293,-2065.015402326,-1892.769829407
CC1C2CC(O)CCN12,1.133,81.78,-0.2122,0.0763,0.2885,1195.5364,0.195679,34.66,-2039.2693355651,-2053.2910241701,-2065.738292694,-1890.4191806931
OC1C=CC2OC12C#C,2.1269,72.27,-0.2495,-0.0224,0.2271,1010.9313,0.111388,30.24,-1574.4370237431,-1582.8933350271,-1591.190259025,-1471.805416757
CCCC1C2C3CN3C12,1.7333,86.15,-0.2172,0.0671,0.2843,1520.9163,0.194417,33.977,-2042.4476686501,-2056.4793973991,-2068.927293432,-1894.4465334551
C1C=CC2C3OC(=N1)C23,3.5805,72.98,-0.2268,-0.0325,0.1942,877.5359,0.126159,26.483,-1629.8492059881,-1640.0625424721,-1648.952462475,-1519.4138970781
CC1CCCC2CC1O2,1.5562,84.28,-0.2372,0.0802,0.3174,1132.9441,0.208749,33.143,-2168.7445225531,-2184.1203755801,-2197.160640109,-2012.875679516
OC1CC1N1C=CC=N1,3.5291,75.79,-0.2271,0.0268,0.2539,1166.1734,0.137576,29.559,-1682.472738237,-1692.7105475721,-1702.19346358,-1566.675364922
C1CC1C2=CCC(=O)N2,3.8506,80.47,-0.206,0.004,0.21,1300.2843,0.148475,31.248,-1825.6119337,-1836.4916847421,-1846.566969246,-1703.4779745031
OC12C3C1C1C3C21O,0.1047,60.25,-0.2157,0.0632,0.2789,726.9541,0.105752,26.301,-1380.3591576961,-1388.7376578641,-1396.442213366,-1285.591493498
C1C=C(CO1)CCCO,2.9377,82.45,-0.2249,0.0233,0.2482,1898.5541,0.181861,34.679,-1985.0418903121,-1997.495433926,-2009.350333954,-1844.955526134
COC1C2NC1C2C#C,1.7206,79.73,-0.2402,0.0336,0.2738,1241.4485,0.146483,32.164,-1720.888211708,-1731.5282543121,-1741.604166325,-1599.002118566
OC1CCC1CC1CO1,2.2191,79.08,-0.2566,0.0715,0.3281,1498.8422,0.181845,34.352,-1962.1139664701,-1974.948408047,-1986.802680566,-1821.1158317151
C1NC1C1NC1C1CO1,1.6319,76.68,-0.2375,0.0704,0.3079,1298.6174,0.160203,31.347,-1758.910237036,-1770.50409332,-1781.172373829,-1630.315445175
NC(=O)C1CCC11CC1,3.4955,79.47,-0.2383,0.033,0.2713,1183.7322,0.170887,34.473,-1933.546619245,-1945.58537941,-1956.847283433,-1798.822319472
COC1CN2CC(C2)O1,0.9961,74.87,-0.2125,0.0888,0.3013,1093.1954,0.172704,30.792,-1845.909339814,-1858.746291427,-1870.00819545,-1709.7103938911
OC1COC2CC2C=C1,1.3725,76.65,-0.2178,0.0003,0.2181,1000.8683,0.160938,31.435,-1841.0480275911,-1853.020271802,-1863.68917982,-1711.5715855851
CC1OC1C(CO)C=O,4.032,72.43,-0.2483,-0.0179,0.2304,1328.9626,0.155834,35.433,-1796.9159471301,-1807.4888462711,-1818.157754289,-1669.458829086
COC(CCO)C#C,1.5572,70.71,-0.2582,0.0339,0.2921,1303.1873,0.150487,34.262,-1677.177817295,-1686.996450618,-1697.07299014,-1558.7731440851
CCC12OC1CC1CC21,1.8554,80.93,-0.25,0.0833,0.3333,1135.5633,0.183449,32.558,-2030.981824202,-2044.529116003,-2056.383388522,-1888.802717509
O=CC12CN1CC=C2,3.0572,67.07,-0.2331,-0.0274,0.2057,843.4486,0.119217,25.527,-1517.471756723,-1526.6051502181,-1534.902074216,-1416.45724043
CC1CC2CCC1CC2,0.0763,90.07,-0.2738,0.069,0.3429,1112.8227,0.233939,33.843,-2366.5497920601,-2383.6481572921,-2397.87504134,-2197.7536361141
OCC1CN2CC2C1O,2.0982,73.68,-0.2263,0.0614,0.2878,1152.7496,0.171799,33.593,-1851.2845819081,-1863.4990445931,-1874.760948616,-1715.8712772531
CC1CN1CCCC=O,3.0562,85.31,-0.2293,-0.0188,0.2105,2127.1965,0.191665,36.76,-2039.274983146,-2052.2399465951,-2064.687215119,-1892.999497701
C(CC(=O)C#N)CO,4.2829,63.53,-0.2799,-0.086,0.1939,1476.6082,0.116376,30.278,-1483.9157129481,-1491.5368097531,-1499.833733751,-1385.18219187
CC1(CC2C(O)C12)C#N,4.7595,75.81,-0.2687,0.0381,0.3069,1113.15,0.147259,32.921,-1789.3870941481,-1800.0020363921,-1810.077948405,-1667.05295958
FC(F)(F)C1(CO1)C=O,3.1494,48.52,-0.2801,-0.058,0.2221,954.6783,0.071462,28.318,-1213.0357653731,-1218.6155754011,-1225.133511384,-1130.785650707
CCC1CN1C1CC1O,3.1142,84.06,-0.2226,0.0813,0.3039,1547.305,0.192977,36.335,-2019.8422844341,-2033.328080353,-2045.775348877,-1872.265972832
ON=C1CCC(=N)OC1,2.56,73.77,-0.2544,-0.0049,0.2496,1272.6372,0.136636,31.04,-1624.546754938,-1634.47896739,-1643.961883398,-1508.6414500751
OC12CC3CC1CC3C2,1.3048,79.89,-0.2459,0.0772,0.3231,924.7971,0.187491,29.422,-2037.265699328,-2051.803200331,-2063.658100359,-1893.687247565
CCC1(C)COC(=O)C1,4.5735,77.83,-0.2612,0.0167,0.2779,1309.7907,0.182212,34.965,-2024.5184815021,-2037.3755134031,-2049.230413431,-1882.9217031611
NC(=O)OC1CN=CO1,2.4339,62.25,-0.2638,0.015,0.2787,1236.9701,0.113557,29.11,-1500.8371206421,-1509.036153236,-1517.333077234,-1398.511110539
CC1(C)CCC1NC=O,3.6075,84.06,-0.2451,0.0308,0.2759,1328.546,0.193318,36.986,-2069.5309570901,-2082.8473255791,-2095.295221612,-1922.1203078641
OCC1CC(C#N)C1O,3.3352,72.99,-0.2703,0.0188,0.289,1348.9011,0.147004,33.82,-1746.0544601531,-1756.174297796,-1766.2495823,-1624.636488725
CC#CC12CC(C1)N2C,1.227,91.54,-0.2112,0.038,0.2492,1427.2131,0.169641,34.35,-1915.6651227811,-1927.5827737091,-1938.844677732,-1782.1393651981
OC1CCOC1=N,2.6161,54.34,-0.2693,0.0189,0.2882,673.3919,0.115102,23.532,-1336.538949208,-1345.029773487,-1352.734956498,-1243.930543479
CC12C3CC1C3C1CN21,1.2324,81.73,-0.2272,0.0964,0.3235,939.3198,0.173343,29.397,-1933.645765667,-1947.1346991311,-1958.396603154,-1796.8626088651
CC12CC3C(O1)C3C2=O,2.8478,70.32,-0.224,-0.0168,0.2072,895.0048,0.136936,28.515,-1747.7688147411,-1758.4251725791,-1767.9074610781,-1631.244158495
C1C(=O)COC(=N1)CO,1.5619,66.98,-0.2512,-0.0434,0.2078,1291.4789,0.123517,30.366,-1587.93662486,-1596.760028909,-1605.649948912,-1479.602843591
OC(C#C)C1=CN=NO1,2.8585,66.09,-0.2798,-0.0513,0.2284,1129.2426,0.087218,29.088,-1342.4111784301,-1348.850048279,-1355.960980267,-1253.4555025901
COC1CCN=CO1,2.0682,65.81,-0.2516,0.0254,0.2769,994.5817,0.143259,27.735,-1605.9975888981,-1616.2968941151,-1625.780437632,-1492.257817594
Cn1c(=O)cncn1,1.8251,63.31,-0.2491,-0.0813,0.1678,794.1113,0.097195,24.006,-1319.800774142,-1327.163337239,-1334.274896736,-1231.690980434
CCOc1nccnn1,0.6993,75.16,-0.2352,-0.0689,0.1662,1334.9069,0.1251,28.619,-1587.795435335,-1597.031112797,-1605.9210328,-1478.484622553
OC1CC=CC1C1CO1,2.5634,76.08,-0.2489,0.0171,0.266,1122.7145,0.159692,31.558,-1849.4930437131,-1861.220559414,-1871.889467432,-1720.777770124
OC12CC3CC=C(C1)C23,1.6051,81.05,-0.2173,-0.0022,0.2151,967.7975,0.160541,30.1,-1881.6717052331,-1894.0957559241,-1904.764663942,-1751.771694652
COC1=NC(C)C(=O)N1,3.0744,70.76,-0.2443,0.0026,0.2468,1259.4496,0.136051,31.912,-1676.9594441631,-1686.4806382201,-1695.963554228,-1561.442567371
CC1CN1C1=CN=NO1,5.1278,73.29,-0.2331,-0.0224,0.2107,1132.2512,0.123754,29.204,-1547.383228226,-1556.6176506701,-1565.506943164,-1438.033509886
CC1CC(O)(C=O)C1O,2.5249,71.47,-0.2452,-0.0331,0.2121,1093.7464,0.155989,36.198,-1806.3875679761,-1817.11546184,-1827.7843698581,-1678.132885993
CC1CC11OC(=N)C1C,2.6262,81.45,-0.2459,0.0289,0.2748,1227.4273,0.169579,34.699,-1922.8331580881,-1934.799754718,-1946.061658741,-1787.861619769
OC12CN(C1)CC21CO1,2.0172,70.85,-0.2275,0.0594,0.2869,950.3558,0.148566,30.039,-1708.8500790521,-1720.2142670421,-1730.289551546,-1585.4209412791
[O-]C(=O)C1C2C[NH+]=CN12,3.0405,62.83,-0.2578,-0.007,0.2508,861.3459,0.11652,24.674,-1524.343607782,-1533.8014234301,-1542.098347428,-1420.170211183
CC1CC(C1)C#CC=O,4.137,90.26,-0.2606,-0.0567,0.2039,1967.0826,0.157548,33.905,-1896.7294111971,-1907.4980931461,-1918.167001164,-1770.9533897641
COC1(CC1C)C#CC,1.2018,90.14,-0.2258,0.0469,0.2727,1535.786,0.178864,38.52,-2011.4587641941,-2023.2057326741,-2035.060632702,-1872.389592105
c1cnc(cc1C=O)N,3.4546,79.32,-0.2258,-0.0717,0.1541,1229.07,0.114572,28.835,-1613.830156236,-1622.400674158,-1630.697598156,-1510.849654246
c1coc(n1)CC(=O)N,3.8789,67.75,-0.2397,-0.0087,0.2311,1268.2394,0.113956,28.746,-1558.188933206,-1566.547353086,-1574.844277084,-1456.154714788
CC(C)c1ncc(o1)N,2.5608,79.63,-0.1956,0.0256,0.2212,1347.8353,0.159334,34.37,-1842.2955154831,-1853.3070434151,-1863.975951433,-1714.1104869991
OC1CC1CC1CCO1,1.4832,79.62,-0.2377,0.081,0.3187,1612.6618,0.182044,34.161,-1961.4331192051,-1974.2506180391,-1986.105518067,-1820.7135984461
O=C1OC2=C(O1)N=NO2,2.6687,58.86,-0.2671,-0.1239,0.1432,1029.2344,0.041457,23.845,-1054.7648178841,-1058.443903151,-1063.1828511191,-991.0557116411
O=C1C2CC1(CO2)C#N,3.8811,67.09,-0.2558,-0.0486,0.2073,971.0302,0.101503,27.051,-1494.9460661501,-1502.8821724731,-1510.586100466,-1398.4809901071
OC1C2C1C1CCCC21,1.6292,80.68,-0.2335,0.0747,0.3082,1124.0427,0.184556,31.952,-2019.5128422091,-2033.1661830311,-2045.021083059,-1877.2088612251
CC1CCCOC1C,1.1561,77.65,-0.241,0.0805,0.3216,987.3607,0.20175,32.563,-2028.1304233061,-2042.4878292261,-2054.936352768,-1881.342890517
CN1C2C3C2C2OC3C12,1.8215,72.73,-0.2169,0.0827,0.2996,880.0622,0.150692,26.572,-1771.7892317521,-1783.8825852,-1793.957869704,-1647.917700134
CC(=O)C1CCCC1=O,2.5087,76.64,-0.2458,-0.0326,0.2132,1203.2584,0.158395,32.821,-1901.5198149031,-1912.8294096101,-1923.498317628,-1773.44711053
CC1C2OC2(C)C1C#N,5.0354,76.25,-0.2679,0.0239,0.2919,1108.392,0.146106,32.948,-1794.3663780631,-1804.777379882,-1814.853291895,-1672.470244777
OC(C#C)C1COC=N1,1.2361,71.01,-0.2489,0.0141,0.2629,1222.2277,0.123575,31.313,-1603.8665683341,-1612.6303590281,-1621.520279031,-1495.5051766691
C1C2COC12C1CCO1,0.5614,75.4,-0.2319,0.057,0.2889,1176.3902,0.159556,30.035,-1818.6440737641,-1830.508386427,-1841.176666936,-1690.1383881811
Cc1[nH]c(c(n1)O)N,1.7631,64.62,-0.1857,0.0392,0.2249,963.2841,0.119755,29.707,-1454.745957083,-1462.868433579,-1471.165985086,-1354.463743793
CC12CCC1CN=CO2,2.344,78.75,-0.2432,0.0337,0.2769,1014.9849,0.172343,31.539,-1934.2588419601,-1946.9834694621,-1958.245373485,-1798.3805531361
CC12CC(C=C1)N=CO2,2.1434,74.91,-0.2416,-0.0024,0.2392,911.2502,0.150126,28.965,-1813.9515614621,-1825.5893433761,-1835.66462788,-1690.3542512771
CCC1OC(C)(C)C1=O,1.1211,79.97,-0.2451,-0.0259,0.2192,1336.016,0.178847,37.436,-1999.3936486511,-2011.525280148,-2023.380180176,-1858.810924854
O=C1C=CCC1N1CC1,3.1956,78.8,-0.231,-0.047,0.1839,1156.1528,0.148303,29.966,-1799.983838631,-1810.986581437,-1821.06249345,-1677.987303905
CCC1OC11CC(O)C1,1.6747,79.76,-0.2532,0.0672,0.3204,1470.5063,0.180418,35.772,-1970.0507003021,-1982.6950066521,-1994.54990668,-1829.152966987
OC12CC3C4C3C1C24,1.3554,65.86,-0.2164,0.0724,0.2888,712.5223,0.132118,25.034,-1604.183460379,-1614.7507119391,-1623.641259451,-1495.842149002
OC1COC(=N)C1O,1.6884,57.85,-0.2747,0.0117,0.2863,813.5964,0.120127,27.07,-1433.2613039411,-1442.143066327,-1450.439990325,-1331.949348382
Cn1ccc(=NO)cc1,4.2675,87.27,-0.1677,0.0,0.1677,1331.2951,0.137074,31.591,-1683.2991675901,-1693.0876804811,-1702.570596489,-1567.6398462551
CN1C2CCC(O)C12C,2.4365,81.82,-0.2123,0.0651,0.2774,1084.6614,0.194038,36.152,-2040.245739569,-2053.8934328101,-2066.341328843,-1891.655373423
C#Cc1c[nH]c(n1)CO,4.0125,78.52,-0.2092,0.0111,0.2203,1389.7743,0.112643,31.132,-1566.539195469,-1574.502912188,-1582.799836186,-1464.553295244
CC1CC2(C)OCC=C12,1.4643,85.22,-0.2237,0.0105,0.2341,1144.1319,0.182074,33.985,-2027.7752532121,-2040.9912202611,-2052.846120289,-1885.7360810261
OC12CC1C1CCC1C2,1.1584,80.64,-0.2511,0.0793,0.3304,1090.4565,0.184434,32.11,-2028.70522155,-2042.5235972391,-2054.378497267,-1885.9626117751
O=C1C2OCC11OCC21,2.7379,64.59,-0.2293,-0.0332,0.1961,859.9835,0.113198,26.207,-1503.0647775921,-1512.256529424,-1520.553453422,-1399.4078209
N=C1C=C(ON=N1)C#C,2.2069,80.11,-0.2496,-0.0876,0.162,1142.5243,0.075244,28.391,-1274.596908309,-1280.373756163,-1286.891692146,-1191.759445219
CC1CC2(C)CC1(C)O2,1.4613,85.22,-0.2354,0.0855,0.3208,1171.583,0.204965,36.746,-2168.6899292701,-2183.3554421091,-2196.396334147,-2013.3569789191
CC1CC2(CCO2)C1,1.621,75.25,-0.2358,0.0788,0.3146,1089.5946,0.177031,30.369,-1876.1766089201,-1888.9231992371,-1900.185730769,-1743.2231395451
O=C1C2OCOC1C=C2,3.5506,64.7,-0.2297,-0.0335,0.1963,847.0711,0.114699,26.031,-1557.1234229241,-1566.348432733,-1574.645356731,-1453.399950278
CC12OCC(C=C1)C=C2,1.1708,79.06,-0.2262,-0.0034,0.2227,925.1715,0.160598,30.633,-1915.7297562081,-1928.087290945,-1938.756198963,-1785.817822956
O=C1CN=C2OC3C2C13,4.0852,66.75,-0.2533,-0.0464,0.2069,872.7772,0.101257,25.502,-1452.879745317,-1461.3417041821,-1469.0456321751,-1355.741352117
CCC12CN(C1)C2C#N,4.5777,80.36,-0.2502,0.0042,0.2543,1211.8925,0.159921,31.954,-1827.19953147,-1838.777700029,-1849.446608047,-1698.508730732
CC#CC(C)C1OC1C,1.6127,87.47,-0.2437,0.0589,0.3027,1475.0557,0.179119,38.052,-2014.054141418,-2025.8400154561,-2037.694915484,-1875.2052249881
O=CNCCC1CO1,2.569,65.98,-0.2524,0.0282,0.2806,1382.0761,0.141661,29.611,-1600.7152181361,-1610.4027020781,-1619.886245595,-1488.528531607
CNc1c(cc([nH]1)N)O,1.7759,77.09,-0.1655,0.0588,0.2243,1300.2171,0.147842,35.845,-1709.297492969,-1719.023882469,-1729.099794482,-1587.949802549
O=C1CC2OC3C(N1)C23,4.3625,67.9,-0.229,0.0287,0.2577,922.261,0.12696,26.582,-1623.712795477,-1633.830750593,-1642.720670596,-1513.364710318
CC1CC11C2NC2C1O,2.4805,79.15,-0.2333,0.0736,0.3069,1112.8252,0.170946,33.432,-1887.501263843,-1899.911509336,-1911.173413359,-1751.9279443931
OCC1(O)CC1C1CN1,0.8913,75.51,-0.2374,0.0608,0.2982,1345.817,0.170187,35.468,-1839.1611080281,-1851.01977311,-1862.281677133,-1704.217180105
CC(COC=O)C(C)=O,3.5856,73.8,-0.2576,-0.0269,0.2307,1682.6819,0.155319,35.927,-1839.5708714051,-1849.750322403,-1860.419230421,-1713.420854608
CC1CC2CC=CC2=C1,0.4148,93.74,-0.2046,-0.0107,0.1939,1248.4368,0.184971,31.626,-2110.1326719171,-2123.8989643591,-2135.753864387,-1967.8801466711
ON=C1CNC1C#C,1.3861,67.88,-0.2405,-0.0045,0.236,1015.9481,0.10555,28.837,-1341.444187061,-1348.932879467,-1356.637434969,-1247.778428667
FC1=CC(=N)ON=N1,0.9918,54.51,-0.2693,-0.1097,0.1596,807.8146,0.05902,22.446,-1014.188203417,-1019.218315561,-1024.550259534,-945.646650365
NC(=O)C1CCCC=C1,3.2351,81.29,-0.2321,0.0143,0.2463,1290.1287,0.172389,33.699,-1962.001642359,-1974.044795087,-1985.30669911,-1827.690871017
N=C1OC(=O)C=C1C#N,1.3969,68.71,-0.3109,-0.132,0.1789,1099.9842,0.066755,25.332,-1303.2232413801,-1308.596600947,-1314.520913416,-1226.572389521
CC1OC(CO)C(C)=C1,2.7465,81.59,-0.2311,0.0158,0.247,1302.4306,0.181268,35.954,-1995.9592918941,-2008.5220220741,-2020.376922102,-1854.895268694
C1COC(=N1)C=O,3.9819,52.84,-0.263,-0.0762,0.1868,727.8275,0.09051,21.219,-1208.064011566,-1214.754512524,-1221.273703525,-1129.308494521
OC1C(C=O)C1C1CC1,2.7791,78.14,-0.2395,-0.0171,0.2224,1327.4381,0.15774,33.775,-1844.421515975,-1855.544740509,-1866.213648527,-1716.7202969301
c1conc1C(F)(F)F,3.4209,49.06,-0.2892,-0.0381,0.2512,1032.272,0.062884,24.839,-1158.539746268,-1163.9206359431,-1169.8455759211,-1082.834550472
O=C1C2NC2C=C1C#C,3.7534,78.21,-0.2398,-0.0699,0.1699,1076.4579,0.100858,28.493,-1527.144807958,-1534.920899486,-1542.624827479,-1431.049334716
CC1COC11CC=CC1,1.7863,82.87,-0.2376,0.0291,0.2668,1159.2303,0.182832,32.826,-2038.538915089,-2051.870343794,-2063.725243822,-1896.891936028
COC(C)CCC(N)=O,5.1022,79.5,-0.2264,0.0472,0.2736,1562.6258,0.192253,39.11,-2022.2795293901,-2034.9043829611,-2047.352278994,-1875.8471666951
O=C1CC2CC=CC1O2,2.6534,72.54,-0.232,-0.0234,0.2086,933.113,0.138219,27.578,-1758.1735414701,-1769.0125044271,-1778.495420435,-1641.5635440001
C1CC11CC2COC1O2,1.7794,73.64,-0.2465,0.0893,0.3357,979.8263,0.161855,28.589,-1856.8625094091,-1869.3756663781,-1880.044574396,-1726.9769315351
CC1CC(C1)C(O)CO,2.4119,82.31,-0.2544,0.0646,0.3189,1659.9994,0.204845,38.05,-2104.7172692471,-2118.7922961171,-2131.833188155,-1950.6255316981
CC1C(CC#C)OC1=N,2.4063,79.56,-0.2601,0.0245,0.2846,1368.8799,0.145804,33.966,-1782.663335213,-1792.8208233961,-1802.896735409,-1661.5064075291
CC1OC2C(O)C2C=C1,2.096,77.02,-0.2229,0.0075,0.2304,1078.6218,0.159566,32.105,-1851.3906309291,-1863.1852900931,-1873.854198111,-1722.243003639
C1CC1(CCO)C#N,3.3674,68.95,-0.2745,0.0335,0.308,1118.4135,0.141571,30.909,-1649.9288664791,-1659.611330349,-1669.094873866,-1537.2251125341
COC12CC3(C)C1NC23,1.4712,79.85,-0.2241,0.0829,0.307,1129.089,0.170182,32.933,-1864.4779586331,-1876.895106725,-1888.157010748,-1728.9008741291
C1C2(CO1)C3(N2)COC3,1.4172,72.2,-0.2485,0.0435,0.292,1188.9416,0.147409,29.745,-1696.5013294411,-1707.4526165091,-1717.528528522,-1574.198570323
CC1CC2C(N12)C(N)=O,3.5559,76.64,-0.2357,0.0251,0.2609,1289.6217,0.159788,33.2,-1811.560124663,-1822.9858085351,-1833.6540890441,-1682.6591084101
CC(C(O)C=O)C(N)=O,1.5773,69.8,-0.2467,-0.0519,0.1947,1323.052,0.145658,35.374,-1727.7330798801,-1737.613209085,-1747.689121098,-1606.507126206
CN1CC11CC(=O)C=C1,3.0121,81.31,-0.2384,-0.0483,0.1902,1212.8347,0.147496,31.205,-1803.940282876,-1814.8432517511,-1824.919163764,-1681.618070979
COC1(C=O)C(O)C1O,1.4568,66.78,-0.2387,-0.0292,0.2095,1111.2152,0.132605,34.289,-1612.7464481931,-1621.910589629,-1631.392878128,-1497.426609227
c1c(nno1)CC=O,2.193,56.88,-0.2619,-0.052,0.2099,1023.9599,0.082487,23.756,-1227.279592164,-1233.5402494571,-1240.0588129491,-1147.079549401
CC1C2NC(=O)OC12,4.7459,60.15,-0.2494,0.0486,0.298,799.4153,0.120068,26.084,-1495.58612533,-1504.5425612871,-1512.8401127941,-1394.567216474
CC12CC1C(O)C2,1.4534,64.36,-0.2448,0.078,0.3228,752.6671,0.148174,27.24,-1596.158875287,-1606.83092085,-1616.315091876,-1484.3035135101
CC(C)Oc1ccoc1,1.1432,77.97,-0.2052,0.0254,0.2306,1407.8516,0.158488,33.258,-1876.4050221961,-1887.723402029,-1898.391682538,-1748.166027938
CC12CC(C1)C2CCO,1.4621,86.9,-0.2623,0.0794,0.3417,1466.0872,0.205655,36.146,-2132.0854467731,-2146.5871797631,-2159.628071801,-1977.7464706781
OC1CC2(O)COC12,3.4739,60.42,-0.241,0.0513,0.2923,845.2374,0.129274,28.727,-1502.2653311261,-1511.662278401,-1520.552198404,-1395.049770895
COC1(CC1(C)O)C=O,2.4556,74.17,-0.2364,-0.0209,0.2155,1195.2124,0.154948,36.858,-1799.9261078031,-1810.4952418901,-1821.1641499081,-1671.7850049491
CC1CC(O1)C(=O)C#N,3.9901,71.27,-0.2728,-0.0889,0.1839,1353.3098,0.122235,31.246,-1625.3731842911,-1633.930524524,-1642.820444527,-1517.6731871121
OC12CN3C1C1(CN1)C23,1.3961,73.29,-0.2433,0.0545,0.2978,1006.0237,0.136314,29.255,-1602.413884999,-1612.979254032,-1622.46217004,-1485.6275575
NC1(C=CC2CC12)C#N,3.1335,77.55,-0.253,-0.0129,0.2401,1030.0025,0.137569,30.879,-1739.1079355231,-1749.2654237061,-1758.748339714,-1623.0219080681
COC1CC2(C1)NC2C,0.4782,84.31,-0.2333,0.0786,0.3118,1560.6624,0.192836,36.132,-2024.4049023731,-2037.8480276801,-2050.295923713,-1876.7369744571
N#CC1C2OC3(CC3)C12,4.6678,73.3,-0.2484,0.027,0.2754,1023.6646,0.123907,29.11,-1643.306764002,-1652.792817555,-1661.682737558,-1533.96457577
N#CC(C1CN1)N1CC1,3.2983,76.78,-0.2571,0.0148,0.2719,1242.7106,0.147943,31.797,-1716.66382112,-1727.157026618,-1737.232311122,-1594.896327179
Cc1cnn(c1N)C,3.174,72.1,-0.1997,0.0395,0.2392,948.0914,0.143204,30.4,-1618.79124239,-1628.522651962,-1638.006195479,-1505.413543779
CC12CC3CC1C3CO2,1.4558,80.71,-0.2335,0.0914,0.3249,951.4309,0.185561,30.134,-2039.908139727,-2054.1538490451,-2066.008749073,-1896.6302647751
CN=C1OC2CC12N,1.109,68.37,-0.2397,0.0232,0.2629,950.2685,0.130268,29.084,-1512.76104666,-1522.022451991,-1530.912371994,-1405.600707221
CN=C1NC(=O)CC=C1,1.2654,82.01,-0.2462,-0.0409,0.2053,1226.9451,0.137125,30.67,-1728.499895878,-1738.391320245,-1747.874236253,-1612.950388618
c1c(ocnc1=O)C=O,2.0962,65.93,-0.2693,-0.1083,0.161,1136.2177,0.077731,25.33,-1354.1857573061,-1360.378016118,-1366.895952101,-1271.15125639
CC#CC(C)(C)C1CC1,0.2251,94.66,-0.2385,0.0667,0.3052,1546.4734,0.202893,40.181,-2196.5055207131,-2209.9737463801,-2223.014638418,-2044.412399329
C1CC23OC2COC3=N1,3.5378,69.7,-0.2482,0.0079,0.2561,943.1421,0.126717,26.313,-1621.0829052581,-1631.114891641,-1640.004811644,-1510.802591071
CC1(C)C2C3COC2C13,1.5857,81.88,-0.2331,0.0891,0.3222,1106.5389,0.183425,32.142,-2012.0875282121,-2025.8098950241,-2037.664167543,-1869.4126894091
N#CC12CC(O1)C21CO1,3.7871,67.52,-0.2778,-0.0173,0.2605,984.6971,0.099892,27.499,-1438.674824084,-1446.5789274481,-1454.282855441,-1342.217278149
CC(=O)OC=NCC=O,3.2818,72.64,-0.2534,-0.0345,0.219,2005.0451,0.119781,32.933,-1599.171545996,-1607.10074972,-1615.990669723,-1492.449835348
C1CC(C1)(C=O)C(=O)N,1.894,72.96,-0.2478,-0.043,0.2048,1097.6791,0.147236,32.829,-1772.8898825381,-1783.3303772801,-1793.405661784,-1651.1650592091
CC12CC3OC1C3(C)O2,0.281,74.57,-0.2374,0.079,0.3163,986.6876,0.15866,31.298,-1840.7116827671,-1852.742285315,-1863.411193333,-1711.037575426
OCCC(=N)OC1CC1,3.3459,76.91,-0.2594,0.0288,0.2881,1815.3379,0.169263,35.555,-1864.090158071,-1875.600555658,-1886.862459681,-1730.416935873
CCCCOC(=O)CC,1.8783,84.34,-0.2641,0.022,0.2861,2367.0444,0.20311,39.037,-2146.3487263431,-2159.607991513,-2172.648883551,-1994.498450942
CCC1(C)C(O)C1C#N,3.9111,80.53,-0.2683,0.0266,0.2949,1227.6546,0.16878,37.256,-1931.7444133971,-1943.1079738781,-1954.369877901,-1797.3821863171
CC12CC(=O)C(=O)C1O2,4.9236,66.43,-0.2408,-0.0921,0.1486,1059.9779,0.110777,29.518,-1572.4741755911,-1580.828202908,-1589.1251269061,-1469.904064487
C#CC12CC1COC2,1.095,71.37,-0.2439,0.0443,0.2882,886.7185,0.131019,27.493,-1611.770044189,-1621.5855399671,-1630.476087479,-1504.4132944331
c1c(c(on1)N)N,3.6121,52.8,-0.2083,0.0147,0.223,646.4422,0.091876,23.61,-1143.249861974,-1149.926557734,-1156.445748735,-1063.5022532
CCC1OCC1(C)CO,2.0372,81.82,-0.2404,0.0677,0.3082,1435.6702,0.203698,38.634,-2102.4557268111,-2116.2257843071,-2129.266676345,-1948.6476233301
COC1CC(=O)NC1=O,1.7539,67.18,-0.2508,-0.0261,0.2248,1216.5137,0.124364,30.199,-1618.0168962841,-1626.9425843,-1635.831876794,-1509.329827448
CCC1(C)CC2OC12C,1.7521,85.02,-0.2418,0.081,0.3228,1221.672,0.203559,37.964,-2151.6342346501,-2165.8981417291,-2178.939033767,-1996.9281657901
OCC1CC2=CCCC12,1.3235,85.08,-0.2212,0.0252,0.2465,1251.4896,0.183863,32.892,-2024.505303813,-2037.8586953331,-2049.713595361,-1882.667562016
CC(COC(C)=N)C#N,5.2794,78.14,-0.2765,0.0192,0.2958,1671.5552,0.157458,35.86,-1835.1004972891,-1845.480751167,-1856.149659185,-1708.170486805
O=C1CNC1C1COC1,4.1425,71.65,-0.2407,-0.0324,0.2083,1159.0342,0.147583,30.18,-1724.862853714,-1735.5869825241,-1745.662894537,-1603.26666973
C1CC23OC(C4OC24)C13,3.1923,70.68,-0.2457,0.0636,0.3093,896.7541,0.137221,26.431,-1669.9834266101,-1681.250350705,-1690.733266713,-1552.713917181
OC12C=CC34OC(C13)C24,2.2398,67.95,-0.2293,-0.0138,0.2155,848.2133,0.111596,27.254,-1518.6960267821,-1528.012652905,-1536.309576903,-1414.8821928401
CC1CC(O1)(C#C)C#C,1.8191,81.4,-0.2575,-0.0004,0.2571,1210.2832,0.132005,34.92,-1731.190026961,-1740.42131186,-1749.903600359,-1616.909970408
CCC1CCCN1C=O,4.2394,83.85,-0.2349,0.0299,0.2648,1399.8384,0.195484,34.554,-2082.3246105821,-2095.9936391291,-2108.440907653,-1934.4828626731
N=C1OCC2C3NC3C12,4.0949,72.09,-0.2357,0.0319,0.2676,939.1618,0.139119,27.203,-1666.7843857281,-1677.604523415,-1687.087439423,-1549.979232959
c1(=O)c(nc(n[nH]1)N)F,3.9993,61.61,-0.2258,-0.0718,0.154,1047.0526,0.078889,27.114,-1233.380234662,-1239.541118024,-1246.058426498,-1149.398195156
CC(C)C1=CNC(=O)C1,3.474,82.67,-0.2074,0.0028,0.2101,1407.3615,0.170307,35.085,-1963.553472116,-1975.4046070901,-1986.666511113,-1829.0036198451
CC1CC2(OC12C)C#C,1.8961,84.13,-0.2367,0.0224,0.2592,1204.1949,0.156004,35.506,-1878.556750557,-1889.5726710521,-1900.24157907,-1750.395567415
CC(C)COC(C)(C)C,0.9513,93.27,-0.2447,0.0786,0.3233,1751.3499,0.247708,44.992,-2424.842240615,-2441.1643772141,-2456.577253272,-2246.0850068031
C#CC12CN1CC21CO1,2.5064,76.69,-0.2376,0.0118,0.2494,1031.4983,0.122664,30.448,-1606.075400014,-1615.373828376,-1624.263748379,-1496.789687592
CN1CC(=O)CC1CO,3.0937,75.9,-0.2388,-0.0205,0.2183,1242.8911,0.170625,33.862,-1884.8807862591,-1896.994219995,-1908.256124018,-1749.684599718
CCC12CC(CC=C1)O2,1.4845,82.8,-0.2311,0.0096,0.2407,1122.6661,0.183451,32.684,-2036.6093249141,-2050.1766970031,-2062.031597031,-1894.2614183001
CCC1C2(O)CC1(O)C2,2.3833,79.01,-0.2436,0.0698,0.3135,1216.8908,0.181153,36.427,-1957.513697991,-1970.2910362491,-1982.1453087681,-1815.824675827
CCn1c(ccn1)CO,1.359,78.63,-0.2384,0.0106,0.249,1204.6091,0.16067,32.798,-1828.073651507,-1839.311082679,-1849.979990697,-1699.748061007
CN=CN(C=N)C(=O)N,1.9726,77.61,-0.2491,-0.0202,0.2289,1392.5954,0.135906,33.612,-1623.139252251,-1632.343554263,-1641.826470271,-1507.717756827
COC1OCC(=C1)C#N,3.6559,75.04,-0.2784,-0.058,0.2203,1372.143,0.123998,30.178,-1631.8283693741,-1640.670598693,-1649.560518696,-1523.322650639
ON=C1CCC2CC1C2,1.0053,81.92,-0.2334,0.0215,0.2549,1157.4076,0.173188,31.427,-1904.806079536,-1917.6041255911,-1928.866029614,-1769.285470842
CCCn1cncn1,3.3283,69.71,-0.2596,0.0115,0.2712,1170.793,0.144556,27.143,-1623.87406529,-1634.1627028541,-1643.646246371,-1510.434870797
CC1CCCOCC1C,1.0988,88.38,-0.2414,0.0795,0.321,1310.3997,0.230788,37.178,-2296.292001893,-2312.6135109831,-2326.840395031,-2128.0110308361
C1CC2(CC2)C3(C1)CC3,0.2428,88.56,-0.2448,0.0895,0.3343,1120.3412,0.207464,34.088,-2209.5589629311,-2224.7038926461,-2237.744784684,-2054.724254726
CC1(CC2(CC2)N1)C#N,4.8257,80.67,-0.2336,0.0253,0.2589,1251.5207,0.158747,33.781,-1852.2747911101,-1863.6515292801,-1874.320437298,-1723.6166208401
CCN1C(=N)OC=C1C,3.4571,79.15,-0.1835,0.0378,0.2213,1176.9423,0.159182,33.923,-1837.129233886,-1848.250575893,-1858.919483911,-1708.716419635
O=C1CC23CC(CC2)C13,2.7933,80.29,-0.2396,-0.0139,0.2257,992.8187,0.161194,28.994,-1874.3769131081,-1886.910777874,-1897.579685892,-1744.65072252
CC1C(O)C1NC=O,3.671,66.89,-0.232,0.0328,0.2648,1061.8754,0.141219,31.118,-1602.2582627671,-1611.873583174,-1621.357126691,-1489.539448606
N#CC1CN2CC2C=C1,3.8856,78.38,-0.2375,-0.0118,0.2257,1168.941,0.138208,28.92,-1733.836859923,-1744.245351706,-1753.728267714,-1617.765265175
CC(NC(N)=[NH2+])C([O-])=O,7.2725,71.9,-0.2368,0.0229,0.2598,1397.7658,0.147484,35.834,-1687.377348581,-1697.258732804,-1707.334644817,-1565.572831609
OC12CC1OC(=O)OC2,5.4039,61.37,-0.2724,0.0277,0.3001,1026.3619,0.112452,28.752,-1519.5180635721,-1528.131252106,-1536.4281761041,-1416.3104033241
OC1C2C3C4C1C2CN34,0.8401,72.42,-0.2447,0.0804,0.3251,881.9316,0.151841,26.4,-1781.2903455211,-1793.4878654631,-1803.563777476,-1657.271349288
OCC12CC(N1)C2C#N,4.1551,73.51,-0.26,0.0206,0.2806,1141.2491,0.136752,30.732,-1648.398372028,-1658.33685957,-1667.819775578,-1532.786741377
Cc1cnoc1N,3.9006,56.34,-0.2097,0.0145,0.2242,675.4115,0.102298,24.208,-1264.8698913,-1272.128915412,-1279.241102418,-1179.687427077
CC1(CO1)C1CCC1=O,1.3326,75.67,-0.2434,-0.025,0.2183,1197.173,0.157099,33.233,-1855.6413768951,-1866.886965684,-1877.555873702,-1727.793320744
O=C1OC(C#C)C2NC12,5.0655,67.71,-0.2586,-0.0063,0.2523,1050.1695,0.100948,27.97,-1479.0550282341,-1486.8612401941,-1494.565168187,-1382.802677742
CCCC12CC(C1)CO2,1.3909,85.88,-0.2331,0.0872,0.3204,1418.2694,0.206755,34.3,-2158.551266357,-2173.5022957911,-2186.543187829,-2003.677652594
N#CC1=C2CC3C2N3C1,3.8069,79.43,-0.2376,-0.0918,0.1458,968.8155,0.113722,26.55,-1546.750071645,-1555.8677774151,-1564.164701413,-1443.386161656
O=CC1OC11C2CC1N2,1.4984,71.93,-0.2526,-0.0439,0.2087,1164.3009,0.123652,28.265,-1564.0630449551,-1573.602436773,-1582.492356776,-1454.60351254
N=C1OCCC2CC1O2,3.2084,72.71,-0.2575,0.0072,0.2648,984.8531,0.150609,28.569,-1746.1059158911,-1757.603135789,-1767.679047802,-1622.7640018691
NC(=O)CC(O)CO,3.9023,61.06,-0.2363,0.033,0.2693,1190.8864,0.141041,33.095,-1565.823835209,-1575.155521548,-1584.639065065,-1453.139534043
CC(C)(C)C(=O)N(C)C,3.229,87.43,-0.2328,0.0339,0.2667,1336.4225,0.214292,41.98,-2196.348643463,-2210.3226413841,-2223.956529427,-2036.705333791
CCC1CCCN=CO1,2.2786,84.37,-0.2385,0.0207,0.2591,1373.8181,0.19527,34.459,-2063.0443965571,-2076.8157090711,-2089.262977595,-1915.0031007861
OC1(C#N)C2CC1O2,3.9633,58.75,-0.2684,0.0072,0.2756,777.6468,0.094629,25.617,-1304.875472577,-1312.189717481,-1319.301276978,-1216.875492944
C1NC1C1CC=CCO1,0.6935,80.61,-0.2402,0.0268,0.267,1272.7554,0.172805,31.32,-1909.034862687,-1921.681051564,-1932.942328078,-1773.779062791
C#CC#CCNC(=O)N,3.5147,84.53,-0.2447,-0.0218,0.2229,1875.3115,0.111232,34.386,-1553.165723661,-1560.449220624,-1568.746144622,-1452.521437678
CCCCC1CC(=N)O1,2.8958,85.31,-0.2587,0.0311,0.2898,1965.0425,0.193526,35.834,-2061.2792137401,-2074.6213100981,-2087.069206131,-1914.2538550401
CC1C(C)=CC2CC12C,0.3021,91.52,-0.2139,0.029,0.2429,1205.4865,0.205238,36.911,-2225.8917671831,-2240.4386808211,-2253.479572859,-2071.0470188341
CC1CCC1(C=O)C#C,2.2271,82.39,-0.249,-0.0318,0.2172,1143.5525,0.156464,35.336,-1893.9369961471,-1904.8374549861,-1915.506363004,-1766.2062841791
Cc1cc(n(c1)C)N,1.6297,76.74,-0.1777,0.0578,0.2355,1040.3809,0.154315,31.865,-1738.24385563,-1748.7213734031,-1758.797285416,-1618.5371012451
N=C1OC2COC(C2)O1,4.3085,65.14,-0.2504,0.0479,0.2983,913.1023,0.127187,26.274,-1588.8176474961,-1598.864066586,-1607.75335908,-1478.507212877
CC1C2COC2C1C#N,5.2764,75.02,-0.2611,0.0239,0.2849,1036.6586,0.148344,30.457,-1788.0686977391,-1798.944056218,-1809.019968231,-1666.07404554
COc1ncnc(n1)N,0.8267,71.44,-0.2498,-0.0208,0.229,1174.787,0.114901,29.193,-1514.376882335,-1522.570894857,-1530.867818855,-1411.322961792
N=C1OCC2CN2C1=O,5.6127,68.19,-0.2612,-0.0485,0.2128,973.4512,0.114301,27.257,-1511.8153905971,-1520.665150024,-1528.962074022,-1408.3247237901
OC(CCC#C)C1CO1,1.5878,78.2,-0.2565,0.0549,0.3114,1736.8587,0.15601,36.058,-1822.3432393191,-1832.906725825,-1843.575633843,-1695.4151113621
CC12CCN1C2CC#N,5.0724,79.84,-0.2412,0.0342,0.2755,1284.6578,0.159377,32.731,-1848.646534072,-1860.0333123861,-1870.702220404,-1720.2996082661
CC1CC2CC2O1,1.3933,63.51,-0.2331,0.0885,0.3216,718.7505,0.149431,25.134,-1608.903583077,-1619.9628016931,-1629.446972719,-1496.8223180601
COCC12CC1OC=N2,0.9752,71.65,-0.2438,0.0113,0.2552,1186.8152,0.147626,30.635,-1736.5182058801,-1747.283750284,-1757.359662297,-1614.6214450851
CC12NC(=O)C1C2C=O,4.809,70.29,-0.2453,-0.0461,0.1992,1034.6172,0.122899,30.622,-1627.3636428391,-1636.352709264,-1645.242629267,-1518.392312426
C1C(CN1CC=O)CO,3.1172,77.47,-0.2267,-0.0234,0.2032,1801.5163,0.168801,34.501,-1856.082515722,-1867.6726069521,-1878.933883466,-1722.265593963
NC=[NH+]CC(CO)=N[O-],9.0007,85.35,-0.1509,-0.0707,0.0801,1180.7531,0.14639,34.457,-1584.188513603,-1594.372357164,-1604.448269177,-1461.7194646
CC(CO)OC=O,3.2115,55.07,-0.2795,0.0013,0.2808,906.6144,0.122964,27.628,-1398.9522493661,-1407.177009829,-1415.475188845,-1301.6739216591
CC(=O)CC1(CN1)C=O,2.5199,73.13,-0.2514,-0.0345,0.2169,1198.5636,0.144996,33.786,-1753.5939807881,-1763.6516950401,-1773.727607053,-1632.4483482661
OC(C1CN1)C(=O)C#C,2.8547,72.46,-0.2473,-0.0791,0.1682,1215.6723,0.122459,32.412,-1588.88416345,-1597.497979493,-1606.387899496,-1480.6300758241
CC(C)(C#CCC#C)O,1.3179,85.93,-0.2486,0.0328,0.2814,1801.9213,0.154161,39.504,-1873.1639382111,-1883.121878532,-1893.79078655,-1748.050566282
CCC1(CN1)C(F)(F)F,3.0711,60.96,-0.2632,0.0634,0.3266,1077.6246,0.131948,32.755,-1582.1522468981,-1591.6746959731,-1601.1576119811,-1467.1091394011
OC12CC(O)(C=C1)C=C2,2.7619,71.21,-0.2289,-0.0108,0.2181,959.4384,0.134884,31.892,-1721.523878325,-1731.752902534,-1741.235818542,-1605.1692770181
CC1=CCOCC11CO1,1.3024,78.38,-0.2392,0.0105,0.2497,1110.7851,0.159303,31.797,-1853.4237600891,-1865.115507777,-1875.7837882861,-1724.468150553
CCC1(CC1)CCCO,1.2828,89.35,-0.2607,0.0796,0.3403,1789.4844,0.227429,40.455,-2282.720237241,-2298.0019639181,-2312.228220457,-2116.5746793111
CC(CCO)C(=O)C#C,4.0462,79.27,-0.2612,-0.0569,0.2043,1648.3088,0.155169,37.568,-1845.4694560051,-1855.557290689,-1866.226198707,-1719.279278632
CNc1cc(on1)C=O,5.7794,73.89,-0.2334,-0.076,0.1574,1394.6714,0.112197,29.609,-1510.832711503,-1518.864826703,-1527.161750701,-1408.621535547
CCC(C)OC1CC1,0.9785,79.28,-0.2349,0.0882,0.323,1285.0669,0.198185,35.275,-2005.287213179,-2018.8062670751,-2031.254790617,-1860.197092235
CC(=N)OC1C2CCC12,1.149,80.33,-0.2467,0.0337,0.2804,1288.9701,0.170844,32.933,-1913.222230244,-1925.430417839,-1936.691694353,-1778.642257541
OC12CC3C1NC2C3=O,3.431,67.9,-0.2241,-0.0108,0.2134,908.3568,0.125573,28.044,-1595.9524248261,-1605.850751792,-1614.740044286,-1485.618144865
CCCc1cc(on1)C,2.9851,83.28,-0.2465,0.0003,0.2468,1693.6625,0.170167,34.068,-1938.800124593,-1950.5759584871,-1961.83786251,-1804.7987151881
NC(=O)C1CCC2OC12,3.9821,70.9,-0.2438,0.0315,0.2754,1144.6175,0.148722,31.332,-1768.3015367301,-1779.0827688591,-1789.158680872,-1646.35143767
CC1(CC1)C(O)CCO,0.239,82.0,-0.257,0.0693,0.3263,1597.889,0.20331,40.045,-2100.7507848581,-2114.3238045281,-2127.364696566,-1947.2809087281
O=C1NCC23CC12OC3,4.9686,67.86,-0.2417,0.014,0.2557,917.214,0.126244,27.517,-1608.125471917,-1617.9685780911,-1626.858498094,-1497.985719746
OC12CC1C1(CN1)C2=O,3.777,70.81,-0.2287,-0.0195,0.2092,1046.7845,0.123252,30.725,-1591.7198766211,-1600.826287229,-1609.716207232,-1482.4379292531
COc1c(con1)N,2.8182,60.35,-0.21,0.0097,0.2198,910.981,0.107651,27.311,-1348.718898898,-1356.382038806,-1364.086594308,-1254.527915471
CC(=O)n1ccoc1=O,1.7574,64.58,-0.2423,-0.0341,0.2082,1053.2867,0.100622,28.191,-1502.3607124941,-1509.9416487231,-1517.644949207,-1406.199978316
CC(C)OC(C)CC#C,1.3195,87.89,-0.2456,0.0571,0.3027,1515.1196,0.20109,41.456,-2147.219081326,-2160.49466173,-2173.535553768,-1994.537984009
CCC1(CC2NC12)OC,1.6451,81.91,-0.2273,0.0809,0.3082,1199.2494,0.193198,36.012,-2016.5340569861,-2030.1472372321,-2042.595133265,-1868.1978319851
CCCOC1(C)CC1C,0.8775,90.62,-0.2414,0.089,0.3304,1727.5126,0.226049,41.061,-2285.2378033491,-2300.3934007171,-2314.619657256,-2118.932230624
CC1CC1(C#C)C#N,4.3526,72.83,-0.2629,0.009,0.2719,953.437,0.116998,30.394,-1558.546613336,-1566.680384994,-1574.977936501,-1458.7569946111
OCC(=O)OC=N,1.4382,50.12,-0.2785,-0.0235,0.255,924.4359,0.088035,25.013,-1159.5067376371,-1165.351356463,-1171.869919955,-1081.5299592611
OCCC12OC1CC2O,0.5711,71.39,-0.2491,0.0727,0.3217,1339.0802,0.157787,33.921,-1782.2767896691,-1793.38934655,-1804.058254568,-1654.177102409
CCC1COCC=C1,1.2406,77.2,-0.2419,0.022,0.2639,1128.2815,0.178134,30.522,-1893.886795427,-1906.5944801861,-1917.856384209,-1760.80280418
N=C1CCCCC(=O)N1,1.9194,78.92,-0.2523,-0.0203,0.2319,1195.1313,0.162367,31.331,-1850.397911691,-1862.1360950451,-1872.805003063,-1721.3745311831
C1OC11CC2COC1O2,2.5032,66.29,-0.2527,0.0757,0.3285,941.2468,0.137796,27.004,-1672.7400736471,-1683.6348849051,-1693.117800913,-1555.8602473071
FC(F)(F)C1(CN1)C=O,3.203,51.87,-0.2697,-0.0434,0.2263,967.9915,0.084471,28.997,-1278.425968227,-1284.861700531,-1291.972632519,-1189.3893437261
CC(=O)C(CO)N1CC1,3.4108,75.95,-0.2399,-0.0131,0.2268,1227.2592,0.168774,35.654,-1862.4529870901,-1874.019232978,-1885.281137001,-1728.1886514141
CC1CCC(N)C(=O)O1,3.9058,75.6,-0.2439,0.012,0.2559,1197.7961,0.172223,33.789,-1903.2661724501,-1915.4392195411,-1926.7011235641,-1768.012255081
O=C1C2CCOC1CN2,2.5035,70.5,-0.2157,-0.0203,0.1954,925.8236,0.151128,28.526,-1754.6927490471,-1766.2150693051,-1776.290981318,-1631.2516886031
CCC(CC1CC1)C#N,3.7862,86.76,-0.2856,0.036,0.3216,1633.1369,0.19364,36.751,-2111.5351545321,-2124.7178636041,-2137.165759637,-1964.702441095
CC1C2CC(O)COC12,0.7802,77.74,-0.2263,0.0694,0.2957,1176.1196,0.183203,34.11,-1975.2125893361,-1988.2735616621,-2000.1278341811,-1833.452031146
CCCC1(C)OCC1O,2.1811,82.15,-0.2415,0.0654,0.3068,1428.1776,0.203293,38.944,-2105.6899081971,-2119.4329828061,-2132.4738748441,-1951.9426730891
CC1(O)C2CC(=O)C12C,3.6648,76.94,-0.2379,-0.0103,0.2276,1091.0462,0.156148,35.596,-1859.2828116221,-1870.203350749,-1880.871631258,-1730.9829489911
CC1CC2C1C21COC1,2.0673,82.72,-0.2398,0.0769,0.3167,1291.9426,0.18277,32.354,-2004.575617973,-2017.9641499971,-2029.819050025,-1862.7397587031
CC1C(C#N)C1C1CO1,5.0218,76.15,-0.2738,0.031,0.3048,1079.8279,0.147097,32.276,-1787.108608969,-1797.5566338191,-1807.632545832,-1665.393825784
CC1=CC(C)(O)CCC1,1.4848,88.91,-0.2356,0.0189,0.2545,1287.7491,0.205116,38.013,-2184.857071146,-2199.1649038551,-2212.205795893,-2030.1026840931
CNc1c(con1)C#C,2.8341,77.34,-0.2223,-0.0192,0.2031,1197.8783,0.111974,31.233,-1540.087808592,-1548.038347622,-1556.33527162,-1437.913655667
CCC12CCC1C2(C)C,0.217,93.03,-0.2376,0.0789,0.3165,1262.1183,0.22816,39.165,-2331.829091581,-2347.7351897131,-2361.961446252,-2164.22206519
CC1C2C1C(C)(C)C2O,1.068,85.56,-0.2374,0.066,0.3034,1194.4466,0.203906,38.62,-2145.8624068681,-2160.0899184251,-2173.130810463,-1991.0088733931
CC1CC2(C1)CCCC2,0.0816,92.38,-0.2751,0.0785,0.3536,1418.1173,0.230758,35.918,-2351.25112264,-2367.7113112191,-2381.938195267,-2183.7131222391
CC12CC(O)(C1)COC2,1.5877,77.99,-0.244,0.0705,0.3145,1088.0817,0.182753,34.106,-1983.3896591151,-1996.7361480361,-2008.5910480641,-1840.737410636
c1c([nH]c(=O)[nH]1)CCO,3.504,71.56,-0.1911,0.0402,0.2313,1538.5696,0.136687,32.654,-1673.3286770891,-1682.7557447961,-1692.2386608041,-1558.2316038181
c1c(nc[nH]1)CN2CC2,2.614,78.04,-0.2151,0.037,0.2521,1365.1396,0.14997,29.701,-1755.000855966,-1766.0054812991,-1776.081393312,-1632.857484134
CC(CCC#C)OC=O,3.8315,79.79,-0.2659,0.0039,0.2698,1743.2662,0.155426,36.484,-1860.1098684841,-1870.4185863361,-1881.087494354,-1733.7245358121
CC12CC1C1OC2C1O,1.9367,74.12,-0.2474,0.0626,0.31,958.3189,0.159736,31.387,-1831.9642073071,-1843.9640619141,-1854.6329699321,-1702.357870938
CC1OC(=O)N(C)C=C1,4.198,75.64,-0.2186,0.001,0.2196,1125.5601,0.14764,32.164,-1784.7454100751,-1795.162059475,-1805.237971488,-1663.173698942
COC1C(O)C11CCO1,2.5503,71.97,-0.2109,0.0507,0.2616,1195.0645,0.156941,33.962,-1769.3770871561,-1780.307666427,-1790.976574445,-1641.39411657
C(C#CC(=O)CO)O,4.4045,65.83,-0.2581,-0.0477,0.2104,1540.9498,0.103443,30.917,-1384.3363097381,-1390.815340163,-1398.519268156,-1292.90699342
OC12C3OC4C(C14)C23,0.6382,58.35,-0.2231,0.0722,0.2954,671.678,0.108005,23.472,-1415.8943648571,-1424.822562909,-1432.527118411,-1320.639753675
CN=c1cnccnc1,1.3641,86.62,-0.2338,-0.0666,0.1672,1136.5804,0.124972,29.189,-1625.04750712,-1634.2913421991,-1643.181262202,-1515.743596937
c1coc2n1c(cn2)O,3.5722,64.74,-0.1977,0.0064,0.2041,942.372,0.091437,25.731,-1402.7116557851,-1410.034058306,-1417.144990294,-1312.234898129
O=C1CC2CCCC2C1,2.97,81.02,-0.234,-0.0131,0.2209,1169.5137,0.185492,30.856,-2073.053165107,-2086.835145274,-2098.690045302,-1931.2279734901
Cc1ccc(o1)CC#N,4.1924,77.18,-0.2253,0.0012,0.2265,1326.8706,0.124291,30.337,-1710.2738969731,-1719.1644444851,-1728.054364488,-1602.2061795201
C1C2CC3CC(C3)CC12,0.1511,87.54,-0.2607,0.0775,0.3382,1056.8611,0.210135,31.673,-2206.514289263,-2222.2660201811,-2235.306912219,-2050.4948440661
CC12OC(=O)N3CC1C23,4.9937,67.54,-0.254,0.009,0.2629,934.4435,0.125152,27.491,-1617.9936784511,-1627.856864913,-1636.746784916,-1507.782390254
O=C1C2CC3(CCC13)C2,3.1108,79.91,-0.2272,-0.008,0.2193,987.7925,0.161782,28.695,-1895.1455784811,-1907.753489309,-1918.422397327,-1765.2894935301
CCC(O)C1(CC)CO1,1.6809,81.47,-0.2597,0.0761,0.3358,1381.5044,0.203718,38.975,-2104.2623252221,-2118.142196793,-2131.183088831,-1950.203218141
Cc1cnc([nH]1)CO,3.2218,68.36,-0.2041,0.0351,0.2392,1049.5339,0.131524,28.793,-1565.5872643161,-1574.7357180271,-1583.626265539,-1458.8329232
CC1CC2=CC(=N)OC12,3.8364,81.49,-0.237,-0.031,0.206,1074.0069,0.148874,30.085,-1799.5571325111,-1810.7437354541,-1820.819647467,-1676.7743290081
CC1C2C3CC(C23)=C1C,0.8669,90.07,-0.1943,-0.0224,0.1719,1046.8784,0.18232,32.817,-2032.209859315,-2045.7853890211,-2057.640289049,-1890.0037697351
COc1cnn(c1)C=O,4.4089,73.58,-0.2318,-0.0475,0.1843,1381.8016,0.112853,28.743,-1523.548553879,-1531.8040622831,-1540.1009862811,-1420.9941305001
O=CC1CC2CC2CO1,2.8617,75.15,-0.2538,-0.0279,0.2259,1204.7901,0.159887,30.669,-1861.036699277,-1872.860223855,-1883.529131873,-1732.3402509581
CNC(C=O)C(C)=NO,1.7992,76.77,-0.2315,-0.0379,0.1935,1389.4604,0.15552,37.026,-1737.2210159601,-1747.391054323,-1758.059962341,-1610.13161819
Cn1cnc(c1OC)O,2.4444,72.12,-0.1807,0.0389,0.2196,1142.178,0.135624,32.801,-1651.1713342991,-1660.3869314731,-1669.8698474811,-1536.2499635481
C(CCOCC=O)CO,3.0413,77.81,-0.2565,-0.0272,0.2293,2796.4139,0.178438,37.523,-1929.4922835961,-1941.002681183,-1952.856953702,-1790.753181241
O=C1CC2CCC3C2C13,3.3253,77.46,-0.2317,-0.0101,0.2217,967.7668,0.162693,28.213,-1935.647519377,-1948.2566852231,-1958.925593241,-1805.990354779
CC12CC3C1C(O)C23O,1.6585,75.31,-0.2418,0.0554,0.2972,1005.5088,0.157549,33.88,-1815.9006044161,-1827.2698124781,-1837.938720496,-1687.0278260681
CC12CC(OC1=N)C=C2,2.7858,76.49,-0.2504,-0.0133,0.2371,934.9985,0.149572,29.722,-1813.2067082791,-1824.655609984,-1834.731521997,-1689.911857432
CCOC1CC(C)C=C1,0.9345,89.67,-0.241,0.0209,0.2619,1707.6072,0.205002,36.563,-2171.7421330461,-2185.955211896,-2198.996103934,-2018.109732085
O=CC12CN=C3OC1C23,1.3438,68.23,-0.2399,-0.0765,0.1635,939.8618,0.098181,27.485,-1413.5970544081,-1421.456604633,-1429.160532626,-1317.103112951
CC(=O)C1C2C3C1CN23,2.0576,75.43,-0.2411,-0.0172,0.2239,1109.6024,0.14738,29.744,-1767.5516634751,-1778.614647145,-1788.690559158,-1645.402016553
CC12CC(O1)C(O)CC2,2.6349,77.11,-0.2392,0.076,0.3151,1073.0463,0.184095,32.988,-1989.9490106921,-2003.569721046,-2015.424621074,-1847.11666713
CCCOC(=O)C(=O)C,1.5634,73.89,-0.25,-0.0682,0.1818,1695.8065,0.155791,35.902,-1844.11089902,-1854.3556109541,-1865.023891463,-1717.772002014
CCCCOC=NC,2.9309,81.44,-0.2447,0.0282,0.2729,2093.1177,0.186275,34.993,-1903.494585726,-1915.6230796781,-1927.478607215,-1766.202519125
OC1CCCC1C1CO1,2.3069,77.2,-0.2544,0.0783,0.3326,1184.6232,0.184019,32.959,-1979.55244158,-1992.859397434,-2004.714297462,-1837.8966773931
C1OC1C1=CN=NN1,4.7343,60.28,-0.2545,-0.0109,0.2436,913.6183,0.097324,23.015,-1282.273853415,-1289.7976863251,-1296.909245822,-1194.333487137
N=COCC1=NNC=C1,3.5855,74.18,-0.2506,0.0147,0.2653,1543.9076,0.125844,29.179,-1584.960349673,-1593.892940288,-1602.782232782,-1477.146773365
CCC1CC2(O)CC1C2,1.3621,85.11,-0.2503,0.0785,0.3288,1320.8902,0.206876,35.315,-2163.281429199,-2178.2004556741,-2191.241347712,-2008.042605198
CC12CC1CC=C2C#N,4.447,83.88,-0.2489,-0.0412,0.2077,1113.0714,0.148489,31.327,-1869.1052099991,-1880.0131989461,-1890.089110959,-1746.8306887861
COC12C3NC1COC23,1.5854,70.55,-0.2074,0.0815,0.2889,993.6277,0.148636,29.321,-1705.496043447,-1716.711511804,-1726.787423817,-1582.632291283
C1OC23COC2CC13,1.7335,63.81,-0.2415,0.057,0.2985,761.6153,0.131649,24.47,-1542.9392094881,-1553.2818128261,-1562.172360338,-1434.855176801
OCC(C1CO1)C1CO1,1.0537,71.31,-0.2621,0.0626,0.3247,1309.6984,0.15762,33.531,-1770.3553736871,-1781.371921691,-1792.0408297091,-1642.4552342891
CC(=O)C1COCCN1,1.3111,76.39,-0.2107,-0.0206,0.1902,1295.2345,0.171538,33.19,-1883.0051618581,-1895.181346494,-1906.443250517,-1747.8547834741
CC12C3N4C1CC4C23C,2.0318,81.71,-0.2108,0.0796,0.2903,966.4394,0.171475,31.193,-1928.645773955,-1941.562419211,-1952.824323234,-1792.513971495
CC1CC=CNC(=O)C1,2.9814,82.94,-0.2164,0.0002,0.2166,1239.0435,0.173094,32.939,-1960.82129793,-1973.2290333871,-1984.49093741,-1825.4136408561
Cc1c(ccnc1F)N,4.6924,75.17,-0.229,-0.0047,0.2244,1092.1665,0.125341,30.692,-1657.501645091,-1666.7260273911,-1675.615947394,-1547.978106758
CC1(CC2(C1)CC2)C=O,2.7433,84.08,-0.2446,-0.0197,0.2248,1345.1427,0.18071,35.072,-2032.6547631961,-2045.5268553131,-2057.381755341,-1891.4872010111
CC(O)C(=O)CC(N)=O,3.8184,69.48,-0.237,-0.028,0.209,1227.4799,0.1458,35.62,-1735.8612039571,-1745.6723071721,-1755.7482191851,-1614.7205915071
OC1C(=O)C2CC1(O)C2,0.9097,67.75,-0.2429,-0.0217,0.2213,979.7994,0.13595,31.061,-1686.3689416181,-1696.5289398371,-1706.011855845,-1570.1003090441
N#CC1C2CC3C2N13,4.4575,64.3,-0.2631,0.0061,0.2693,760.8489,0.109175,23.186,-1426.949818419,-1435.660270848,-1443.36482635,-1332.052259858
C1CCC(=O)NCC1,3.8603,71.58,-0.2342,0.0357,0.2699,969.7581,0.168745,29.098,-1810.143209341,-1822.305588779,-1832.975124306,-1683.0155335221
N=C1OCC2C(C#C)C12,3.1486,75.92,-0.2517,0.0148,0.2665,990.214,0.125006,29.51,-1658.09840615,-1667.51104115,-1676.400961153,-1548.830891489
C1CNc2c(n[nH]n2)N1,2.0834,70.52,-0.1999,0.0091,0.209,1001.9952,0.129524,27.723,-1528.242321199,-1538.017656401,-1546.907576404,-1417.483217645
CCN1CC(=O)C1C#N,5.3065,75.42,-0.2574,-0.0499,0.2074,1320.4913,0.134122,32.199,-1689.1513165241,-1698.5796392491,-1708.062555257,-1574.253791115
CCC(=O)N1CC(C1)C,3.9016,85.12,-0.2311,0.0374,0.2685,1620.7014,0.192905,36.46,-2070.132738221,-2083.126567084,-2095.573835608,-1923.887373208
CCn1c(n[nH]c1=O)C,3.181,73.66,-0.2143,0.0256,0.2399,1151.7384,0.148294,32.838,-1741.315512185,-1751.563989173,-1761.639901186,-1619.553038316
CCNCC(OC)C#N,2.7397,81.13,-0.2339,0.0138,0.2477,1839.7437,0.180716,37.621,-1933.955127604,-1945.714646264,-1957.569546292,-1794.080233959
OC12C3OC1C(C#N)C23,4.1857,65.25,-0.255,0.0248,0.2798,985.5089,0.100817,27.429,-1454.9498975081,-1462.94310715,-1470.647035143,-1358.383165007
CC1C2COC12CO,1.19,67.66,-0.2334,0.0679,0.3013,949.5175,0.153015,30.42,-1680.7590111581,-1691.6111518041,-1701.687691326,-1560.835766168
COCC1C2CC2C1=O,2.7583,77.32,-0.241,-0.0118,0.2292,1400.8727,0.158084,32.392,-1846.2262318591,-1857.500058553,-1868.168966571,-1718.398255996
O=C1C2OCC3C2N13,3.8199,56.51,-0.2432,-0.0167,0.2266,674.097,0.097039,21.971,-1329.3251057441,-1337.323962967,-1344.434894955,-1240.732757615
COCCCC1CC1,0.9473,80.12,-0.2497,0.0912,0.3409,1854.6887,0.19916,34.176,-2000.357502475,-2013.816943016,-2026.265466558,-1855.768133713
CC1OC2CC1C=CC2,1.2834,82.42,-0.2348,0.0205,0.2554,998.6499,0.18553,31.056,-2055.941622186,-2069.904324945,-2081.758597464,-1913.057822886
C(C1CO1)C1CCC=C1,1.6033,85.01,-0.2371,0.0258,0.2629,1563.6796,0.183427,32.331,-2031.808881064,-2045.059988617,-2056.914888645,-1890.712227396
CC1=CC(=O)CC(=O)C1,4.2401,78.47,-0.2447,-0.0575,0.1872,1207.118,0.135003,31.217,-1778.067459297,-1787.8961327641,-1797.3790487721,-1662.890692383
OC1C2CC1C(=O)N2,4.1812,60.96,-0.2427,0.0201,0.2628,811.4191,0.120568,25.948,-1475.1305869481,-1484.3725395,-1492.670091007,-1373.5199371051
NC1=CC(=O)NCC1O,3.8604,73.81,-0.2235,-0.0176,0.2058,1119.7746,0.138407,32.113,-1669.440631325,-1679.3395858,-1688.822501808,-1553.193961566
C1CC11CCC2CCC12,0.1506,88.47,-0.2573,0.0789,0.3362,1134.5129,0.208523,32.609,-2212.4712322001,-2227.9311714331,-2240.972063471,-2057.113808998
C1CC(N1)C1=NOC=N1,1.5846,69.67,-0.2345,-0.023,0.2115,1218.6808,0.126846,26.63,-1560.027534576,-1569.6679553431,-1578.5578753461,-1450.550431909
Cc1ccc(cn1)CO,0.9818,82.87,-0.2461,-0.0236,0.2225,1393.7703,0.148656,31.639,-1840.4242836451,-1850.9419619941,-1861.017874007,-1719.249785709
O=C1C2C=CC3CN1C23,3.7107,72.56,-0.228,-0.0113,0.2168,850.8034,0.127397,25.366,-1672.0334985131,-1682.3691992521,-1691.259119255,-1561.6145048371
O=C1C=CCOC1C#N,6.7483,69.64,-0.2615,-0.0804,0.1811,1079.072,0.10097,27.833,-1512.8451328661,-1520.494467576,-1528.198395569,-1416.904654347
NC(CC#CCO)C#N,3.9919,78.66,-0.2626,0.0086,0.2713,1960.1448,0.134646,35.476,-1668.307350071,-1676.8979482811,-1686.380864289,-1555.363887688
OC1C2CC1C2NC=O,2.535,74.59,-0.2509,0.0257,0.2767,1349.7577,0.14807,31.475,-1727.7412374971,-1738.4710138881,-1748.546925901,-1606.5441492371
COc1nc(on1)OC,2.0054,64.8,-0.2498,0.0104,0.2602,1356.0396,0.112122,29.31,-1456.7050401811,-1464.68758217,-1472.984506168,-1354.206465103
C1CN(C1=O)C=O,5.6401,53.59,-0.2588,-0.0391,0.2196,700.9928,0.090065,22.012,-1224.585068518,-1231.219721175,-1237.738284667,-1145.697774583
CC1C2C3CC2OC1O3,2.1051,73.01,-0.2478,0.0858,0.3336,915.3912,0.162111,28.101,-1862.8514553051,-1875.5346672131,-1886.203575231,-1732.6113348461
COCC1C(C)C1C,0.94,79.43,-0.2469,0.0801,0.327,1252.7941,0.198524,35.454,-2000.40456565,-2013.687048653,-2026.134944686,-1855.572978414
OC12CCC1COC2,1.2235,66.5,-0.2476,0.0677,0.3153,818.03,0.154849,28.252,-1706.2176787971,-1717.6490102501,-1727.725549772,-1585.5815835831
CCCC1C(C)C1O,1.304,78.71,-0.2433,0.0605,0.3038,1309.8811,0.198709,35.939,-2007.8706677321,-2021.1838986761,-2033.632422218,-1862.9587593441
CC1C(O)C2CC1(C)O2,0.9505,77.29,-0.2346,0.0669,0.3015,1074.9869,0.182096,34.923,-1979.0071362591,-1992.096973999,-2003.951874027,-1836.713822928
c1coc(=O)n1C=O,5.9388,54.08,-0.2471,-0.0415,0.2056,796.6854,0.072411,22.716,-1212.385666049,-1218.160631376,-1224.086198863,-1137.584710722
CNC1(CC1(C)O)C#N,6.0436,77.38,-0.234,0.0333,0.2673,1201.1143,0.156384,37.516,-1803.094400744,-1813.5474456661,-1824.216353684,-1675.0593469111
CC12CC1NC2(C)C#N,3.0324,79.63,-0.2321,0.0195,0.2515,1065.7252,0.158532,34.248,-1849.497436276,-1860.7549477361,-1871.423855754,-1720.629050491
COCC#CC(=O)OC,1.9416,78.96,-0.2673,-0.0334,0.2339,2212.7092,0.132547,34.321,-1672.3510180671,-1680.8449798911,-1690.327895899,-1559.528664921
C#CC(=O)n1nnnn1,4.3731,61.73,-0.3227,-0.1226,0.2001,1037.1789,0.052451,24.69,-1047.428610165,-1051.787915188,-1057.1198591611,-977.273103965
N#CC12CCC1(N2)C#N,6.5373,73.02,-0.3018,-0.0386,0.2632,1066.7965,0.101885,28.305,-1490.815801912,-1498.4494488971,-1506.15337689,-1394.660715315
O=C1C2C3CC(=O)C1N23,3.727,66.25,-0.2591,-0.0567,0.2024,904.8504,0.101749,25.519,-1498.7067275871,-1507.053852305,-1514.757780298,-1401.8325156761
CC(OCC(N)=O)C#C,2.9698,74.82,-0.2379,0.0253,0.2631,1492.4984,0.144317,36.88,-1742.2065749651,-1751.732789094,-1761.808701107,-1621.9099621201
c1c([nH]nc1C=O)C=O,3.4332,72.13,-0.2623,-0.0829,0.1794,1345.0212,0.090044,26.449,-1414.2433886781,-1421.0662940351,-1428.176598514,-1324.700364414
CC1CCCC11CCO1,1.46,84.72,-0.2343,0.0816,0.3159,1186.6947,0.207014,34.227,-2167.3702778431,-2182.2497712511,-2195.290663289,-2013.4743231021
C1CN(C=C1)C(=O)N,3.1634,69.43,-0.2024,0.012,0.2145,964.499,0.132584,27.945,-1571.096165827,-1580.548961403,-1589.439508915,-1463.996067252
C1C2C1C1=CCCC21,0.4462,77.83,-0.2198,0.0211,0.2409,837.9562,0.156303,26.035,-1787.605596097,-1799.6788692571,-1809.755408779,-1666.5722876861
CC12OCC(CC1=O)O2,2.8046,67.39,-0.2343,-0.0215,0.2128,928.4883,0.136211,29.296,-1705.5694620001,-1715.958501004,-1725.441417012,-1589.1263819241
CNC(=O)C1(CC1)CO,4.6342,76.86,-0.2482,0.0196,0.2678,1298.0233,0.170294,35.997,-1886.7419779531,-1898.256140594,-1909.518044617,-1752.615694257
C#Cc1nc(no1)N,1.8092,63.22,-0.2431,-0.0548,0.1884,933.8303,0.072523,24.916,-1157.61605302,-1163.171390197,-1169.096330175,-1082.663868024
[NH2+]=C1[CH-]C(=O)C=CN1,6.9905,68.16,-0.2073,-0.0043,0.203,896.7107,0.110101,26.525,-1451.1264851711,-1459.2928872971,-1466.997442799,-1356.387058878
CCC(C)(C=O)C#C,2.2001,74.47,-0.2502,-0.0314,0.2188,1007.7732,0.149818,34.552,-1750.926440029,-1760.9132457641,-1770.989785286,-1632.0379573801
CC12CCC1(CC#N)N2,4.9679,80.69,-0.2356,0.0281,0.2637,1280.0894,0.159126,33.238,-1852.9317930331,-1864.2338576321,-1874.90276565,-1724.6143601501
CC(O)C1=C(N)N=CN1,1.3896,75.13,-0.1883,0.0278,0.2162,1187.0984,0.149045,33.963,-1725.799097142,-1736.129777809,-1746.205689822,-1603.600504518
O=C1CCC2OC12,2.9558,53.18,-0.2431,-0.0304,0.2127,615.3188,0.102667,21.312,-1316.529569725,-1324.534702038,-1331.646889044,-1230.5156560771
OC12CCN3C1C2C3=O,3.6732,68.2,-0.2422,0.0015,0.2436,930.6574,0.125577,28.117,-1615.9065835171,-1625.723334313,-1634.613254316,-1505.700942901
COCCC(CO)CO,2.3574,79.86,-0.247,0.06,0.307,2021.8321,0.203706,39.59,-2047.2638002251,-2060.5989939841,-2073.6398860221,-1894.329189272
OC1CCOC11COC1,4.0471,70.83,-0.2392,0.0595,0.2988,1082.0824,0.159385,31.538,-1794.7309607921,-1806.286539027,-1816.955447045,-1666.1035384631
CC12CCC1C(O2)C#N,4.4759,76.21,-0.2724,0.0052,0.2776,1138.4511,0.14726,31.388,-1792.9657779751,-1803.7382249781,-1813.814136991,-1670.8726068631
CC1CC2C(O)C2C1,1.3177,73.8,-0.2467,0.0723,0.319,952.033,0.178447,30.652,-1887.669436255,-1900.5666287321,-1911.829160264,-1754.175054122
C1CN=C(CN1)NC=O,2.3018,77.68,-0.2172,-0.0159,0.2013,1294.3271,0.150596,30.525,-1723.623523439,-1734.482566684,-1744.558478697,-1601.014539929
O=CC1OCC2CCC12,3.3153,74.35,-0.2391,-0.0221,0.217,1054.8713,0.160403,29.769,-1858.6810304911,-1870.634449432,-1881.3033574501,-1729.803232071
N#CC1OC2COC1C2,5.1311,67.71,-0.2665,0.0145,0.281,944.4861,0.126672,26.788,-1628.906059961,-1638.826977251,-1647.716897254,-1518.845373924
CC12OCC=C1CC=C2,1.5855,81.98,-0.2306,0.015,0.2456,999.4194,0.160131,30.791,-1918.592452266,-1930.6569403,-1941.325848318,-1789.238374515
OC(CC=O)C1CO1,2.3603,61.94,-0.2546,-0.0246,0.23,1209.1454,0.12744,29.998,-1520.0288558981,-1528.753741034,-1537.644288546,-1414.341907591
Cc1c(nc(o1)N)C#N,6.0965,72.65,-0.2262,-0.0251,0.2011,1185.1754,0.10176,29.914,-1492.164946262,-1499.43903059,-1507.142331074,-1395.999192012
C1Cc2nc(nn2C1)N,2.6049,75.34,-0.2014,0.0304,0.2319,1137.8882,0.140844,28.318,-1670.497356481,-1680.986796925,-1690.469712933,-1553.591174763
CC1=NC(CCO1)C#N,4.2056,74.02,-0.265,0.0036,0.2686,1146.2108,0.137037,30.608,-1713.0393291361,-1722.8836903281,-1732.366606336,-1597.469741588
CC12CCC1C(O)C2=O,2.0185,75.29,-0.2368,-0.0293,0.2075,1070.2731,0.157817,33.507,-1857.1706163281,-1868.3980073561,-1879.066287865,-1728.8167879231
CC1CCC2C1NC2=O,3.8132,78.92,-0.2427,0.0351,0.2778,1206.8522,0.172878,31.968,-1953.4869727381,-1966.0710382241,-1977.332942247,-1817.9695015891
CN1CC1C(=N)OC=O,0.8956,73.55,-0.2423,-0.0342,0.2081,1272.5258,0.134115,32.309,-1629.250562402,-1638.610486646,-1648.092775145,-1514.296561183
O=C1CC(C=C1)C#N,2.9462,64.83,-0.2618,-0.07,0.1918,953.6675,0.096479,24.636,-1430.081715838,-1437.3727429091,-1444.484302406,-1342.8793001441
CC#CCC(=O)CO,3.558,70.62,-0.2387,-0.0109,0.2278,1545.9544,0.126187,32.643,-1574.0655384151,-1582.0022722471,-1590.892819759,-1470.4405846821
O=C1C=CC2COCC12,3.678,73.55,-0.2411,-0.05,0.1912,986.2271,0.138756,27.117,-1761.3173615601,-1772.0421178791,-1781.525033887,-1645.1252850841
COC12CC1(CC2)C#N,3.9149,78.73,-0.2385,0.0201,0.2586,1126.4998,0.147326,32.173,-1787.228463188,-1797.8019898381,-1807.877901851,-1665.3323299021
N=C1OCC(CC#C)O1,4.2363,71.85,-0.2566,0.0386,0.2952,1258.2074,0.123886,30.467,-1615.6505598451,-1624.6220560181,-1633.511348512,-1507.142331074
CCC1=CCC2CCC12,0.1889,91.46,-0.224,0.0321,0.256,1290.8616,0.207605,33.903,-2224.219455698,-2239.1924479471,-2252.233339985,-2069.5981005531
C#Cc1c(c(c[nH]1)N)N,1.4106,85.81,-0.1764,0.0135,0.19,1203.2267,0.124584,34.9,-1627.285831723,-1635.6078560811,-1644.497776084,-1518.594997833
C1CN(C(=O)N1)CC=O,4.4558,70.1,-0.2362,-0.0317,0.2045,1281.8186,0.136739,30.408,-1672.2914047121,-1681.9600633841,-1691.442979392,-1557.2966154081
CC12OC1CC1CCC21,1.7444,80.88,-0.2495,0.085,0.3344,1037.4518,0.183956,31.723,-2035.700064373,-2049.458199198,-2061.312471717,-1893.077308817
CCC1OCC1CC#N,3.4355,79.86,-0.258,0.029,0.287,1538.2382,0.170454,34.015,-1927.4917849041,-1939.240008402,-1950.501284916,-1793.5198684221
CC(=O)C1=CC2OC2C1,2.982,75.43,-0.2458,-0.0605,0.1853,1228.2676,0.134983,30.308,-1742.6144558151,-1752.6200868201,-1762.102375319,-1627.3630153301
c1c2c(no1)C=CCC2,3.7231,77.42,-0.2382,-0.0293,0.2089,1032.4704,0.127751,26.249,-1686.9832729291,-1697.087422847,-1705.97734285,-1576.870503645
CC1NC(=O)C1(C)C#C,3.7643,79.29,-0.2404,0.0223,0.2627,1134.642,0.145055,35.705,-1798.32784238,-1808.255662269,-1818.331574282,-1676.925558677
CCCN=COC(C)C,2.8624,91.63,-0.2386,0.0326,0.2711,2213.9627,0.214248,40.677,-2183.168444427,-2197.265434112,-2210.898694646,-2023.843909327
CC1CC=C2COC12C,1.3167,83.65,-0.2334,0.0075,0.2408,1045.2124,0.182336,33.87,-2024.4588681471,-2037.7344485511,-2049.589348579,-1882.2565436211
CC(=O)CC(=O)NC=O,5.6691,69.37,-0.2487,-0.0474,0.2013,1459.5754,0.121494,32.513,-1620.6794169711,-1628.903549925,-1637.793469928,-1513.1268844071
OC12CCCC1C2C#C,0.8335,81.22,-0.2317,0.0486,0.2803,1081.7065,0.159163,33.662,-1892.7629268081,-1904.3053273541,-1914.974235372,-1763.9961974811
CC1OC(=N)C2NC12C,3.9711,77.67,-0.2435,0.0206,0.2641,1102.8359,0.159793,32.747,-1817.8785127841,-1829.434091019,-1840.102999037,-1688.548280375
OCCNC1CC1C#N,4.0936,77.75,-0.2256,0.0305,0.2561,1481.838,0.159039,34.568,-1802.5352902251,-1813.3491528221,-1824.01806084,-1675.022951389
CCC1(COC1=O)C#N,4.3848,68.91,-0.2938,-0.0228,0.271,1081.4138,0.123642,31.083,-1649.2222913451,-1657.939018864,-1666.8289388671,-1540.638133985
c1c(nnc(n1)F)C#N,2.7448,62.91,-0.2832,-0.1178,0.1654,1118.7395,0.05462,23.345,-1144.393183372,-1149.174174443,-1154.505490907,-1073.920785127
CC12C3C4C1C2(CO)N34,2.3793,74.85,-0.2142,0.0594,0.2736,1061.7057,0.146514,31.301,-1722.9100457061,-1733.7596763161,-1743.835588329,-1600.6549772721
C#CCC1(CCC1)C#C,0.9153,86.72,-0.2535,0.0424,0.2959,1226.5234,0.156723,35.8,-1915.737286316,-1926.7180663071,-1937.386974325,-1788.134586184
CCOC(C)C#CC=O,3.9853,85.74,-0.2656,-0.0605,0.2051,2070.4234,0.15491,36.649,-1843.5630836631,-1853.539849254,-1864.208757272,-1718.0983066941
CCNc1c[nH]nc1N,1.7833,79.68,-0.1777,0.0435,0.2212,1451.5272,0.161137,34.627,-1774.31934804,-1785.265615036,-1795.934523054,-1645.814917475
CC(=O)C1C2OC(=O)C12,6.2266,66.21,-0.2581,-0.0348,0.2232,1065.8111,0.110462,29.31,-1566.2524238561,-1574.510442296,-1582.807366294,-1464.117803998
O=CN1C2C1C1CCC21,3.5555,77.76,-0.2404,0.0031,0.2435,1119.035,0.148294,28.954,-1768.996189193,-1780.327746715,-1790.403658728,-1646.269233991
OC1C2CC2CCC1=O,3.1484,74.2,-0.2558,-0.0261,0.2297,1054.7422,0.160797,31.209,-1873.8454129851,-1885.7291784271,-1896.398086445,-1744.8389752201
OC1=NC(=N)C=CC=N1,4.0497,75.54,-0.2441,-0.0939,0.1502,1037.7965,0.103257,27.204,-1468.53421234,-1476.469063645,-1484.172991638,-1371.862058327
c1c(ncnn1)CC#N,3.3674,69.34,-0.2533,-0.0901,0.1632,1185.954,0.090695,25.748,-1404.108490819,-1411.073840719,-1418.184772707,-1314.848473114
CC1C2CC1COCC2,1.2002,84.7,-0.2466,0.0828,0.3294,1132.8767,0.208673,33.111,-2162.5591663401,-2177.9488245651,-2190.989089094,-2006.5867843181
C(C#N)N=C(CO)N,2.4843,63.92,-0.263,0.0023,0.2653,1105.5378,0.118207,30.563,-1435.433740099,-1443.305212995,-1451.602136993,-1335.608353361
OC1C2NC2(C#N)C1=O,4.0537,65.53,-0.2591,-0.058,0.2011,1072.5957,0.088787,28.335,-1367.653355464,-1374.340091368,-1381.451023356,-1278.082093295
NC1=NCC2C(C#N)N12,4.0724,70.37,-0.2388,-0.0038,0.2351,945.4813,0.114863,28.754,-1518.054085075,-1526.644055776,-1534.940979774,-1414.636209312
CC1(O)C2(C)CCC12C,1.1591,86.53,-0.2274,0.0685,0.2959,1129.5704,0.203342,39.356,-2153.5958277841,-2167.662069528,-2180.702334057,-1998.789357484
c1c[nH]c2c1C=CC2=O,3.0547,77.19,-0.2054,-0.0766,0.1288,987.8793,0.104251,25.77,-1583.43738533,-1591.800825282,-1599.504753275,-1486.6598098051
c1cn2cncnc2n1,3.996,73.61,-0.2395,-0.065,0.1745,890.4948,0.094231,22.474,-1435.197169206,-1443.1991639741,-1450.310095962,-1343.891472161
CCN(C=N)C(=O)CO,2.149,76.09,-0.2596,-0.0259,0.2337,1385.7686,0.158592,35.251,-1784.169984322,-1794.895995659,-1805.564903677,-1655.993740964
CC1CN=C(C#N)N1C,5.2538,79.99,-0.226,-0.0413,0.1847,1179.7397,0.148008,32.574,-1768.813584074,-1779.0840238771,-1789.15993589,-1647.051110205
CC(C=O)(C#N)N1CC1,2.9882,73.71,-0.245,-0.0569,0.1881,1088.1958,0.133138,33.518,-1675.212459107,-1684.430566317,-1693.913482325,-1560.265987996
C1CC12CC(=O)O2,4.036,54.55,-0.2756,0.0098,0.2854,708.1423,0.101585,22.537,-1317.0447546141,-1324.84720152,-1331.959388526,-1231.1952483241
COC(=O)COCCO,3.8318,70.04,-0.2439,-0.0007,0.2432,1534.3288,0.156875,35.159,-1768.6441566441,-1779.0815138411,-1789.74979435,-1641.652650278
O=C1OC23CC12COC3,2.9895,63.77,-0.2701,-0.0058,0.2644,912.2532,0.11403,26.142,-1547.0588060731,-1556.1997296761,-1564.496653674,-1443.5260961631
CCC1(O)CC1CC=O,2.6335,80.29,-0.2456,-0.0195,0.2261,1635.5905,0.179127,37.553,-1984.7908867121,-1996.90306543,-2008.757965458,-1844.77605856
CC(C#N)N1CCCC1,3.4001,82.62,-0.2311,0.0342,0.2653,1284.2443,0.18386,34.069,-2003.308677302,-2016.013852025,-2027.868752053,-1863.684159748
Cc1cc(on1)N=CN,3.8866,83.95,-0.2077,-0.0215,0.1861,1507.2898,0.123996,31.754,-1589.295181845,-1597.875739911,-1606.765659914,-1480.640115968
C#CC1=CC2CC1CO2,1.2638,82.59,-0.2303,-0.0301,0.2001,1064.2135,0.137547,28.956,-1768.687454765,-1779.3300074051,-1788.812923413,-1652.5054184331
CCC(O)C1CC(=O)O1,3.5246,72.04,-0.2777,0.0079,0.2856,1419.1923,0.157925,33.952,-1832.3683231031,-1843.4143640301,-1854.0832720481,-1704.3357793061
C(C1CN1)C1=CC=NO1,3.7389,74.71,-0.2515,-0.0121,0.2393,1348.3087,0.137495,28.594,-1667.977907846,-1678.1799491681,-1687.662865176,-1552.7233298161
CC(C#N)C1(C)CC1C,3.8504,86.11,-0.2772,0.0369,0.3141,1264.6667,0.192525,38.448,-2113.307867457,-2126.3412293871,-2138.788497911,-1965.947418951
C1OC2C=CCC3C1C23,1.7746,77.84,-0.2347,0.0203,0.255,919.7451,0.16344,27.642,-1912.22072588,-1924.953510999,-1935.622419017,-1782.3018900291
CC(C#C)C1=NON=N1,2.6548,68.26,-0.283,-0.073,0.2101,1157.0441,0.098754,29.39,-1396.708277182,-1403.977968947,-1411.68189694,-1301.203917418
O=CC12CC(C1)C1OC21,1.9695,71.67,-0.2509,-0.0296,0.2213,1001.2686,0.136689,27.809,-1709.7995001691,-1720.509196272,-1729.99211228,-1593.575420734
OCC(O)C#CCC#N,2.5943,74.34,-0.268,-0.0001,0.2679,1899.056,0.122336,34.29,-1605.9367205251,-1613.8922796271,-1622.78219963,-1499.528136868
COCC1OC1C#N,3.1347,63.05,-0.2716,-0.0071,0.2645,1193.1769,0.11694,28.499,-1455.166388113,-1463.21921111,-1471.516762617,-1355.7708450401
CC1C2C3CN2C13CO,1.5896,78.98,-0.2318,0.0628,0.2946,1102.8642,0.170988,32.414,-1862.055146384,-1874.591521186,-1885.853425209,-1726.52198751
CC12C(O)C3(O)C1NC23,1.1957,71.45,-0.2212,0.0562,0.2775,1021.8269,0.146543,32.923,-1688.7879888131,-1699.469447011,-1709.545359024,-1565.991380112
CC1C2CC11COCC21,1.5984,82.6,-0.241,0.0933,0.3342,1055.2398,0.184706,31.032,-1992.920893316,-2006.7769195451,-2018.631192064,-1850.3244931381
CC1(C)OC2CC2O1,0.924,66.97,-0.2401,0.0886,0.3287,849.0293,0.152301,29.951,-1706.067704146,-1717.260582179,-1727.337121701,-1585.409646117
OC1C2CCC12CC#N,3.0765,75.92,-0.26,0.0278,0.2878,1204.0062,0.147747,32.12,-1790.1463800381,-1800.7588122461,-1810.83409675,-1668.402731439
CC1C2OC(C)=NC12,1.1684,68.2,-0.2331,0.0236,0.2567,860.6213,0.142447,28.146,-1657.39559607,-1667.759534714,-1677.243078231,-1543.582406213
CC1(CC1C1CN1)C#N,3.4881,81.01,-0.2573,0.0303,0.2877,1332.064,0.159542,33.498,-1849.9536353191,-1861.1747512571,-1871.843659275,-1721.6311823641
CC12CC3C4C(OC13)C24,1.3424,76.28,-0.2338,0.0975,0.3314,877.6382,0.162139,27.827,-1903.660875611,-1916.5022197871,-1927.171127805,-1773.4565231651
CC1CCOC(C)=NC1,1.7948,84.75,-0.2341,0.0198,0.2539,1350.2712,0.194464,35.429,-2066.8816140921,-2080.5343274051,-2092.982223438,-1918.667125837
CC1=CC2(C)CC1C2,0.1885,80.89,-0.2108,0.0257,0.2365,957.7274,0.17741,30.674,-1929.3661542871,-1942.3380203351,-1953.600551867,-1795.7500354081
CC1CN2CC12CC#N,2.8662,78.77,-0.2487,0.025,0.2737,1210.6164,0.159423,32.636,-1849.8676665861,-1861.2594649721,-1871.92837299,-1721.55211623
C(C1CCC=C1)N1CC1,0.9434,88.77,-0.23,0.0281,0.2581,1505.7182,0.195609,33.007,-2089.1424958671,-2103.2407405701,-2115.688009094,-1941.2392520761
CC1CC(C)=CC(=O)O1,5.2579,80.07,-0.2559,-0.0376,0.2182,1268.6645,0.158817,33.129,-1903.1971464601,-1914.5368615991,-1925.205769617,-1774.6531828281
c1c(n(cn1)C(=O)N)N,2.4237,69.42,-0.1933,-0.0156,0.1778,1060.7085,0.115166,30.366,-1509.976789227,-1518.337091634,-1526.634015632,-1406.560168482
C1CC(=C(C1)C#N)C=O,4.0254,81.29,-0.2687,-0.0956,0.1731,1227.0466,0.124847,29.694,-1707.352842578,-1716.3757944891,-1725.265714492,-1598.788137997
CC1CCC2OCC=C12,1.7201,84.24,-0.2261,0.0179,0.244,1164.8032,0.184475,31.769,-2049.10553914,-2062.6377707251,-2074.492043244,-1907.2012813891
CC(C)C1COC=N1,1.4206,71.72,-0.2462,0.0231,0.2693,1052.6736,0.165986,30.283,-1790.871780442,-1802.573568274,-1813.243103801,-1664.4117741991
CC1=CC2CC(O)C1C2,1.3828,82.48,-0.2261,0.0213,0.2475,1039.2859,0.184929,32.474,-2049.3872906811,-2063.0864396601,-2074.941339688,-1906.7777128141
CN1C2C3CC3C12C#N,4.9289,78.09,-0.2382,0.002,0.2402,1061.0014,0.135534,30.764,-1684.711690349,-1694.8133302311,-1704.296246239,-1568.746772131
C#CCC(=O)C(=O)C#C,0.8503,72.68,-0.2574,-0.1102,0.1472,1402.1854,0.083873,32.619,-1452.1512073681,-1457.743567576,-1464.854499564,-1365.147712027
OC(C=O)C1COC=N1,1.7044,65.78,-0.2574,-0.0401,0.2173,1246.8675,0.124151,29.46,-1584.3472733801,-1593.3482624761,-1602.238182479,-1475.704757683
COC1CC11CC2CC12,0.9913,84.14,-0.2342,0.093,0.3272,1317.6354,0.181909,33.511,-1999.7230908761,-2012.9202326551,-2024.775132683,-1858.096192103
CC1CN(C)CC(=O)N1,3.9491,80.9,-0.2216,0.0338,0.2553,1296.6041,0.183757,34.559,-1964.1301528871,-1977.0882137371,-1988.943113765,-1821.9943443151
OC1CC2C3C2N2C3C12,2.3822,73.05,-0.2208,0.0617,0.2826,946.3516,0.15015,28.251,-1753.2419482391,-1764.9443635801,-1775.020275593,-1630.0267910351
CC1C2OCC12OC=O,2.7004,69.52,-0.2512,-0.0053,0.2459,1249.4397,0.133793,31.155,-1665.8707326241,-1675.5506864581,-1685.0336024661,-1550.709653435
CCC(=NO)C(C)O,1.4951,70.96,-0.2421,0.01,0.2521,1101.6544,0.162644,35.506,-1702.213543868,-1712.907552246,-1723.577087773,-1576.442542507
Cc1cc(oc(=O)c1)N,5.4443,79.07,-0.2029,-0.03,0.1729,1187.1981,0.12419,31.781,-1675.4195370771,-1684.371580471,-1693.261500474,-1566.293211941
CC(O)C1(C)CO1,1.7585,59.7,-0.2613,0.0854,0.3467,752.9237,0.146503,29.333,-1552.990021141,-1563.176374738,-1572.659918255,-1441.517439854
c1c(nnc(n1)O)N,4.3305,60.81,-0.2284,-0.0673,0.1611,857.1968,0.085761,24.529,-1204.448304708,-1211.082957365,-1217.601520857,-1122.283531266
O=C1OC2C3CCN1C23,4.629,65.94,-0.2606,0.0171,0.2777,852.9755,0.127949,25.136,-1638.9606366681,-1649.316417695,-1658.206337698,-1528.334565022
CCc1cnc(o1)NC,1.8937,81.08,-0.1918,0.0344,0.2261,1486.2953,0.159749,33.533,-1841.7834681391,-1852.757345531,-1863.426253549,-1713.748414306
N=C1ON=NN1CC#N,3.1145,61.89,-0.2693,-0.0631,0.2061,1085.2973,0.077314,26.529,-1200.706468541,-1206.563637547,-1213.080946021,-1117.849552672
OC12C3CC3C1OC2=O,3.2287,63.72,-0.2501,-0.0093,0.2409,910.3243,0.112408,28.081,-1542.7446816981,-1551.5837734721,-1559.8806974701,-1439.4328549561
c1c(c(=O)c(no1)O)N,2.8816,66.6,-0.2202,-0.0613,0.1589,1024.2578,0.089708,28.721,-1334.355217888,-1341.2069886591,-1348.317920647,-1244.037847518
c1c(nc(o1)NC=N)O,3.1995,69.84,-0.2,-0.0061,0.1939,1281.3749,0.102225,29.027,-1420.0773398511,-1427.515831537,-1435.21975953,-1323.932920907
CC1(CC#C)COC1=N,2.5173,78.07,-0.2597,0.025,0.2846,1174.5379,0.145637,34.206,-1780.2317378381,-1790.4143263811,-1800.490238394,-1658.7786259061
C1CC2(C1)CC(=O)N2,3.8865,69.24,-0.2466,0.0381,0.2847,988.4671,0.142932,27.91,-1661.4229488321,-1671.9807877571,-1681.463703765,-1547.5463805661
CC(=O)C(=N)N1CCC1,2.6368,80.23,-0.221,-0.0449,0.1761,1319.4127,0.158365,33.499,-1819.999493204,-1830.83280858,-1841.501716598,-1693.054422504
CC1(C)C2N1CC21CO1,2.5635,79.56,-0.2289,0.0733,0.3022,1167.7502,0.16932,33.863,-1884.494240715,-1896.8285576191,-1908.090461642,-1748.79855701
CC1=CC(=CO1)C1CN1,1.8554,80.65,-0.2115,0.0166,0.2282,1366.2099,0.148626,30.906,-1805.5021527771,-1816.28087487,-1826.356786883,-1683.6311198511
C#CCC(=O)OCC#N,2.3315,69.64,-0.2807,-0.0145,0.2662,1694.8275,0.097615,31.778,-1499.9498229161,-1506.451443665,-1514.154744149,-1406.491770001
CCOCC(=O)C(C)O,3.9078,76.46,-0.2605,-0.0272,0.2333,1622.8322,0.178789,38.26,-1942.0010480021,-1953.832102688,-1965.687002716,-1802.13682201
c1c(con1)C#CCO,3.8741,77.29,-0.2439,-0.0301,0.2137,1774.5935,0.10048,28.91,-1470.7712819251,-1477.9380622141,-1485.641990207,-1376.422793739
c1c(c[nH]c1C(=O)N)N,4.0023,77.46,-0.1907,-0.0142,0.1764,1310.5399,0.126534,32.292,-1619.1376273581,-1628.031939924,-1636.921859927,-1509.730805699
CC1=C(CNC1=O)C=O,0.4449,76.02,-0.2539,-0.082,0.1719,1216.1703,0.123807,30.984,-1669.9175381651,-1678.634893193,-1687.524185687,-1561.4431948801
CC(C#N)C(O)C(N)=O,5.7041,69.08,-0.2807,-0.0081,0.2726,1259.6283,0.134615,35.235,-1670.3567944651,-1679.287502553,-1688.770418561,-1555.641246666
[NH3+]CC1=C([O-])OC=N1,0.1621,63.55,-0.2595,-0.0786,0.1809,1151.7201,0.104556,30.608,-1385.396172439,-1392.146914261,-1399.851469763,-1292.7739615121
O=C1CC2OC12C#N,4.7268,57.57,-0.2774,-0.0612,0.2162,810.4642,0.070974,23.66,-1209.27886899,-1214.937745152,-1220.863312639,-1134.825553649
CNC(=O)OC(=N)C=O,2.1421,66.19,-0.2665,-0.0955,0.171,1461.6722,0.110428,31.681,-1492.9976507051,-1500.353938712,-1508.65086271,-1392.287476277
CC(=Nc1ncno1)N,6.0541,75.27,-0.2294,-0.0299,0.1995,1256.6253,0.113239,29.716,-1481.445210015,-1489.498033012,-1497.794329501,-1379.139907709
CC12C3C4C(N13)C24C=O,2.5876,74.45,-0.2286,-0.0314,0.1972,1013.2784,0.122412,29.012,-1608.9519012701,-1618.3218656581,-1627.211785661,-1499.7107419871
CC12C=C3CC4C1C2C34,1.3681,84.72,-0.1922,-0.0154,0.1767,924.1511,0.160473,29.015,-1904.0342434661,-1916.710552775,-1927.379460793,-1774.134232885
OC1CC2=C(C1)N=CO2,2.9236,70.33,-0.2265,0.0057,0.2322,1075.3366,0.126855,27.387,-1642.4928848291,-1652.2393546171,-1661.12927462,-1532.841962169
CCCOC(C)(C)CC,0.9127,93.3,-0.2438,0.0807,0.3245,1794.1301,0.248549,44.31,-2422.6716869841,-2439.028964087,-2454.441840145,-2243.657801991
CC1OC1CCOC=O,4.0594,74.19,-0.2745,0.0081,0.2826,1881.449,0.156639,34.061,-1813.0259856871,-1823.6534781111,-1834.322386129,-1686.550291719
CC1CC2=C(N1)N=CO2,2.3243,74.03,-0.191,0.0067,0.1977,1078.388,0.13907,28.171,-1702.057921636,-1712.605092908,-1722.0880089161,-1585.564013331
NC(=O)C12C3CC1CC23,3.4575,76.92,-0.2396,0.0267,0.2663,1065.5751,0.14906,30.572,-1793.791579819,-1804.81628544,-1814.892197453,-1671.456190233
CC1(CC1)C(C=O)C#N,3.0316,76.53,-0.2703,-0.0517,0.2186,1183.9979,0.145286,34.112,-1806.9730338731,-1817.0050202561,-1827.080932269,-1686.0332243031
N=C1CNC(CO1)C=O,2.6014,71.37,-0.235,-0.0442,0.1908,1246.1945,0.136854,30.279,-1641.242886901,-1651.151254011,-1660.634170019,-1525.501989396
CC1=CC2(O)CC1C2,1.5149,73.16,-0.217,0.0199,0.2369,906.4066,0.153829,29.531,-1746.41402281,-1757.783230872,-1767.859770394,-1625.759729835
CCC(CCO)COC,1.5398,87.01,-0.2509,0.0786,0.3295,1913.7125,0.226249,41.612,-2229.894019585,-2244.5890253471,-2258.8159093951,-2064.442486609
CC1(CN(C1)C)OC,1.6015,76.19,-0.2056,0.0816,0.2872,1105.0425,0.186517,34.172,-1879.278385907,-1892.11533752,-1903.970865057,-1739.821413256
CC12CC(O)(CC1)C2O,1.2227,77.8,-0.2491,0.074,0.3231,1070.6737,0.182371,35.584,-1986.8447236691,-1999.939581481,-2011.794481509,-1844.35562753
CC(C)C1CCCC1,0.062,84.76,-0.3003,0.0807,0.381,1225.3602,0.224646,34.643,-2209.6298714481,-2225.2134299541,-2238.847945506,-2051.125490611
C#CCC(=O)N1CC1,2.9568,67.75,-0.2471,-0.0031,0.2441,968.2591,0.117079,29.044,-1500.6689482301,-1508.848528045,-1517.146079552,-1401.2175568561
O=C1CC2CC1N=CO2,3.6036,68.12,-0.2415,-0.0263,0.2152,893.1237,0.127278,26.29,-1650.4490714401,-1660.562006484,-1669.451926487,-1540.075885921
CC1=CC(O)C(=O)C1O,1.6376,70.85,-0.2628,-0.0387,0.2242,1154.2524,0.133804,33.466,-1700.347959611,-1709.726081616,-1719.2089976241,-1585.121619486
c1cnc([nH]1)NC(=O)N,2.8358,70.32,-0.1988,0.0217,0.2205,1247.6982,0.11564,29.71,-1521.350389852,-1529.730145038,-1538.027069036,-1418.137082023
OC1CC(=O)C11CCC1,2.8942,76.1,-0.2335,-0.0199,0.2136,1111.787,0.158205,32.909,-1857.7680048961,-1869.159803282,-1879.828083791,-1729.4066463831
CC1CC1C(=O)C=O,1.7448,67.57,-0.2472,-0.091,0.1563,1026.7972,0.12857,29.405,-1594.7243897131,-1603.752361696,-1612.642281699,-1488.5059412831
C1OCC11C2CC1OC2,2.0069,74.0,-0.2409,0.0722,0.3131,1020.0586,0.161044,28.507,-1828.8354474331,-1841.200512278,-1851.869420296,-1699.3094322161
c1cc(=O)[nH]c(=O)nc1,3.9177,68.92,-0.2729,-0.1077,0.1652,1016.8452,0.091206,26.082,-1428.157145735,-1435.273725304,-1442.384029783,-1338.247028706
CC1CC(C)C11COC1,1.9912,85.09,-0.2399,0.0683,0.3082,1228.8563,0.205084,35.833,-2147.9639345091,-2162.4506072831,-2175.491499321,-1993.6168007971
OC12CC3C1C1CC1C23,1.324,78.03,-0.243,0.0791,0.3221,918.7555,0.161462,29.15,-1876.365489129,-1889.0185806051,-1899.687488623,-1746.26969574
CC1OC(=O)C1(O)C#N,3.4951,62.83,-0.2907,-0.041,0.2496,1042.8201,0.098811,30.933,-1466.3567561101,-1473.28445547,-1480.988383463,-1370.819765878
O=CN1CC(N=C1)C#N,3.9124,70.28,-0.2715,-0.0472,0.2244,1260.3885,0.102298,27.396,-1478.611379371,-1486.097561741,-1493.801489734,-1383.045523725
OCC12OC3C(C13)C2O,3.2198,66.49,-0.244,0.0586,0.3027,968.2637,0.13585,30.11,-1638.6613148751,-1648.986347961,-1658.469263969,-1522.316126203
CNC1=NCC(=O)N1C,4.1951,75.57,-0.221,0.0106,0.2317,1240.1094,0.14831,32.921,-1739.09099278,-1749.279856413,-1759.355768426,-1616.994056614
CC1C(CO)C11COC1,2.8689,78.83,-0.2372,0.0641,0.3014,1260.2696,0.181398,35.336,-1957.7609365371,-1970.313626573,-1982.167899092,-1816.775979471
c1c(c(ncn1)O)C#N,3.3943,70.11,-0.2831,-0.0758,0.2073,1027.685,0.08058,25.091,-1377.267420853,-1383.6617375631,-1390.179673546,-1293.648709058
NC1=CC(=O)NN=N1,3.3958,61.36,-0.2381,-0.0643,0.1738,837.1311,0.085871,24.728,-1201.072933797,-1207.637932955,-1214.156496447,-1118.988481507
CCCNC(=O)NC=O,6.5098,76.9,-0.249,-0.0051,0.2439,1954.7145,0.157674,35.934,-1802.963878872,-1813.145212397,-1823.8141204151,-1677.160874552
COC12CCC1COC2,1.1952,77.65,-0.2424,0.0791,0.3215,1117.8704,0.183233,32.608,-1976.4952177321,-1989.824136401,-2001.679036429,-1834.3983147181
N=COCCCC#N,5.2614,68.93,-0.2739,0.0105,0.2844,1756.9249,0.129517,29.778,-1546.066714344,-1554.556283605,-1563.446831117,-1441.33797228
CC1CC(=O)C(=O)C1C,4.5847,75.36,-0.2281,-0.0846,0.1435,1147.1064,0.157829,33.756,-1891.7400871381,-1902.950535423,-1913.6194434411,-1763.409476566
C#CC1(CNC1=O)C#C,3.558,75.37,-0.2465,0.0142,0.2607,1051.7887,0.098275,32.266,-1513.556100563,-1520.4618371081,-1528.165765101,-1418.45899414
C(=N)Nc1c(onn1)N,4.5868,69.38,-0.2015,-0.0152,0.1863,1089.345,0.102205,29.087,-1345.388081126,-1352.9721549,-1360.676082893,-1248.350716875
NC1=NOC=C(F)C1=N,0.5821,67.11,-0.2247,-0.0505,0.1741,1025.4553,0.089312,28.535,-1306.65571561,-1313.52693916,-1320.637243639,-1216.39482105
CC(C)CC1NC1C=O,3.256,84.62,-0.2474,-0.0256,0.2218,1719.2867,0.192075,37.414,-2046.222762794,-2059.28373512,-2071.731631153,-1899.3342010561
C#CC1OCC1CC#N,3.0815,74.97,-0.2695,-0.0003,0.2692,1302.952,0.122976,31.331,-1647.3805524301,-1656.030763995,-1664.920683998,-1539.8142146681
CC(=O)C1CC1O,3.2276,58.7,-0.2418,-0.0222,0.2196,754.2813,0.123643,26.572,-1442.3802647291,-1451.164135711,-1459.461687218,-1344.137455689
C1C2C1C1CC3CC1C23,0.1973,83.95,-0.2505,0.088,0.3385,925.0487,0.187954,27.666,-2071.7893619811,-2086.6676003711,-2098.522500399,-1928.1789072591
OCC1CN2C1CC2=O,3.7076,71.71,-0.2393,-0.0016,0.2377,1157.5137,0.147962,30.912,-1736.768581971,-1747.557344208,-1757.633256221,-1614.6126599591
CC12CCC3C4C3C1C24,0.0584,84.48,-0.2011,0.0831,0.2842,1000.2531,0.184938,30.869,-2061.653836613,-2075.6560724391,-2087.510972467,-1919.23000141
CC1CC(N=CO1)C#N,4.3901,73.17,-0.2718,-0.0012,0.2706,1134.5676,0.137366,30.281,-1709.8478183621,-1719.8296040251,-1729.3118925241,-1594.059857682
N#CC12CN1CC2,4.5343,59.04,-0.2626,-0.0035,0.2591,671.8379,0.103247,22.067,-1292.664774946,-1300.508637446,-1307.620824452,-1206.633291046
Cc1c(onn1)CCO,3.5589,71.71,-0.2575,-0.032,0.2256,1404.6849,0.134262,32.207,-1628.9932837121,-1638.2396288271,-1647.7225448351,-1514.553212364
c1nc(=O)nco1,5.2453,45.42,-0.2737,-0.0602,0.2136,558.3529,0.056738,17.612,-986.815005819,-991.595369381,-996.335572367,-927.093719271
CC1COC(O1)C=O,3.8842,61.52,-0.243,-0.0337,0.2092,1007.0763,0.129072,27.96,-1538.9438596851,-1548.144396643,-1557.0349441551,-1432.618107216
C1CC2OCC1C1NC21,1.63,76.05,-0.2357,0.0716,0.3073,896.9609,0.176081,28.321,-1917.228875209,-1930.858370689,-1942.119647203,-1780.131336398
C#Cc1cc(oc1)C#C,0.2721,87.57,-0.2216,-0.0304,0.1912,1339.0697,0.087812,29.631,-1516.0623715091,-1522.6976516751,-1529.808583663,-1427.2064696001
CC#CC1CC2OC2C1,1.7503,84.11,-0.2414,0.0565,0.2978,1552.1585,0.159067,32.326,-1894.4408858741,-1905.6795720641,-1916.348480082,-1767.985272194
COCC(=O)C(=O)C#N,4.5926,65.9,-0.2839,-0.1359,0.148,1524.1336,0.096857,31.655,-1449.5564576531,-1455.916261368,-1463.620189361,-1355.504781224
COC(CO)C1CN1C,1.4964,79.75,-0.224,0.0694,0.2933,1432.5272,0.191256,38.421,-1962.9529460031,-1975.656238199,-1988.104134232,-1816.145332926
OCC1(O)C=CCC1=O,2.813,69.82,-0.239,-0.0284,0.2106,1093.4213,0.134424,32.832,-1694.8428231541,-1704.402922769,-1713.885211268,-1579.6252681551
CCN=C1OCC=C1,2.9615,76.45,-0.2324,-0.0269,0.2055,1185.9559,0.142321,28.25,-1665.898970529,-1676.0664988561,-1685.550042373,-1553.962660091
O=C1CC2CC3(CO3)C12,4.0727,72.95,-0.2407,-0.0243,0.2164,1047.0837,0.135045,29.214,-1715.6792594991,-1726.0381780711,-1735.521094079,-1600.0092705111
CCC1(C)C(O)C1C=O,2.9043,81.24,-0.2392,-0.0183,0.2209,1333.0508,0.179427,38.085,-1986.3659343021,-1998.4624252951,-2010.3173253231,-1845.746814983
C1CC=CCN=COC1,2.4995,81.26,-0.2395,0.0013,0.2409,1114.1861,0.173167,31.675,-1922.203139052,-1934.882585906,-1946.144489929,-1786.363128277
O=C1C2CCC3OC2C13,1.5769,70.21,-0.2376,-0.0215,0.2161,888.7048,0.138534,26.532,-1730.1345568231,-1741.2138557271,-1750.696771735,-1613.2214725061
C1C2NCC3=C2N1N=N3,4.8208,69.97,-0.229,-0.0576,0.1714,827.5149,0.115648,24.954,-1444.2176110811,-1453.6672691121,-1461.96419311,-1339.7549328331
Cc1c[nH]c(c1N)C#N,4.5631,82.31,-0.2015,-0.0071,0.1944,1209.8368,0.125702,32.618,-1667.045429472,-1675.6893659471,-1684.57928595,-1558.1205347251
OC1(CC(C1)C#C)C#C,1.3195,81.96,-0.2555,0.0258,0.2813,1338.9559,0.132637,35.247,-1735.4181826031,-1744.7429663431,-1754.225882351,-1620.7509529971
CC12NC1C1COCC21,3.2777,77.8,-0.2169,0.072,0.2889,1077.4133,0.173189,30.654,-1899.272077665,-1912.230766024,-1923.492670047,-1763.0354812021
COC1C2C(C)C2C1=O,2.3032,76.76,-0.2235,-0.0167,0.2068,1132.6338,0.157692,33.26,-1848.0516555401,-1859.2382584831,-1869.907166501,-1719.837761642
CCC1(C)CC2(C)OC12,1.7375,85.74,-0.2419,0.085,0.327,1325.0605,0.203345,38.056,-2152.2416633621,-2166.4735674821,-2179.51445952,-1997.6297208521
CC12OCC1C2C1CO1,2.3644,74.91,-0.237,0.0747,0.3117,1114.1637,0.158347,31.704,-1818.8881747651,-1830.4945812291,-1841.162861738,-1690.314090701
C(C#N)NCC#N,4.2784,56.06,-0.2796,-0.0138,0.2658,1098.8922,0.090318,24.182,-1205.305482002,-1211.359061325,-1217.877624817,-1127.231439731
CC1C2CC1C=CCC2,0.31,90.12,-0.2276,0.0234,0.251,1148.3639,0.208697,33.427,-2217.437338426,-2232.7598531881,-2245.800745226,-2061.8395792771
C1CC2(CC3OC3C2)O1,0.2345,73.59,-0.2437,0.0766,0.3204,1064.4271,0.160433,29.376,-1848.1043662961,-1860.3000037111,-1870.96828422,-1718.88520298
CC1=CC2(C)OC3C1C23,1.4956,80.59,-0.2202,0.0114,0.2316,1055.3385,0.158453,31.888,-1894.958580799,-1906.8793692721,-1917.547649781,-1765.6848242001
CNc1c(c([nH]n1)N)N,2.3417,77.04,-0.1749,0.0424,0.2173,1283.0814,0.149335,35.503,-1655.965503059,-1665.736445698,-1675.811730202,-1533.8547616951
O=C1OC2C(C3CC3)C12,4.1443,72.96,-0.2692,0.0011,0.2703,1201.3887,0.136038,29.095,-1722.9320085211,-1733.25515908,-1742.738075088,-1607.417014256
CC1C23CCC12C=CC3,0.1754,87.08,-0.2117,0.022,0.2338,1034.2054,0.184289,31.998,-2073.2577330411,-2087.0422232441,-2098.897123272,-1930.7121610921
OC1C2CCCOCC12,1.1873,78.08,-0.2357,0.0691,0.3048,1146.5421,0.184905,32.628,-1976.2272713891,-1989.7839758251,-2001.6388758531,-1833.642166373
CCC(=O)C1C(C)N1C,1.5391,85.28,-0.2216,-0.0192,0.2024,1426.8934,0.191515,38.133,-2048.7836270231,-2061.7027823151,-2074.150678348,-1901.627746451
C(COC(=O)N)C(=O)N,5.1835,66.25,-0.2508,0.0272,0.278,1831.2924,0.134382,35.432,-1638.4448242701,-1646.92247086,-1656.405386868,-1525.730402672
CCC12COC1CO2,1.499,67.2,-0.2438,0.0556,0.2994,916.5693,0.153426,28.593,-1686.700893879,-1697.8831042591,-1707.959016272,-1566.456364281
CN=C1C(=O)COCO1,3.2001,70.04,-0.2556,-0.0709,0.1847,1158.318,0.123462,29.959,-1579.1025531581,-1587.934114824,-1596.824034827,-1470.8089324651
CC1C2NC(=O)OC12C,4.7413,71.67,-0.2462,0.0507,0.2969,1052.8278,0.147534,32.256,-1778.2331216731,-1788.8593590791,-1798.9346435831,-1655.781642922
O=C1C2OC3C2OC13,2.699,52.56,-0.2336,-0.0401,0.1935,642.6294,0.084615,20.863,-1244.504086705,-1251.881710018,-1258.40027351,-1162.358138533
CC(CO)CC(O)C#N,3.7336,76.33,-0.2765,0.0114,0.2878,1702.9867,0.168413,38.115,-1878.2768815431,-1889.252013953,-1900.513917976,-1744.772459266
NCC(C#N)C(O)CO,2.6884,72.22,-0.2457,0.0317,0.2774,1467.7026,0.158358,37.212,-1761.876472079,-1772.170129715,-1782.838410224,-1634.236748916
c1c(nncn1)N=CN,4.8876,79.86,-0.2204,-0.059,0.1614,1282.4581,0.102644,27.916,-1418.205480504,-1425.67534764,-1433.379275633,-1321.944972395
CCC1(CCC1)C2CC2,0.0497,92.21,-0.2607,0.0834,0.3441,1330.5686,0.229292,37.708,-2326.751916262,-2342.8901927241,-2357.117076772,-2159.615521621
CC(C)COC(=O)C,2.0118,72.54,-0.2655,0.0193,0.2849,1387.8725,0.174073,34.81,-1870.0941641831,-1881.5167105101,-1892.779242042,-1739.055224767
c1nc(nc(n1)O)C#N,2.8155,64.96,-0.3041,-0.1002,0.2038,1075.6112,0.068617,24.085,-1259.204112539,-1264.804630364,-1270.729570342,-1181.940811896
c1c(cn[nH]1)N2CCC2,2.6379,79.4,-0.1844,0.0311,0.2155,1274.9735,0.150847,29.078,-1747.4625903491,-1758.60652268,-1768.682434693,-1624.869922073
O=C1C2NC2C2NC12,3.9737,60.98,-0.2221,-0.0334,0.1887,738.3068,0.10927,23.69,-1382.60940497,-1391.302287147,-1399.006842649,-1287.425074796
CC(CCO)OC=N,2.6308,70.71,-0.2577,0.0223,0.28,1378.4362,0.163267,33.932,-1722.80085914,-1733.5174578421,-1744.186993369,-1597.7075674991
NCC1N=C(N)NC1=O,4.7926,71.23,-0.2284,0.0034,0.2318,1236.7121,0.138198,32.669,-1623.233378601,-1632.846816481,-1642.329732489,-1507.147978655
CCC(CO)CC#C,1.8292,77.21,-0.2595,0.0521,0.3116,1276.2163,0.174142,36.024,-1866.739501069,-1878.15953736,-1889.422068892,-1735.4872085931
Cc1c(c(c[nH]1)OC)N,2.0965,80.73,-0.1799,0.0553,0.2352,1312.5662,0.15888,36.059,-1827.595489649,-1838.157093628,-1848.826001646,-1699.627579279
CC(C#N)C(C)(C)CO,4.9388,81.96,-0.2796,0.0363,0.3159,1331.7703,0.191425,40.443,-2063.7798371051,-2076.3877479331,-2088.835643966,-1916.533595237
CC12C3C4CC1N4C23C,1.7881,82.37,-0.213,0.0914,0.3044,992.5354,0.171488,31.236,-1931.1018441811,-1944.0015466941,-1955.263450717,-1795.0007896621
CC1(OCCCCO1)C,0.6673,82.0,-0.2404,0.0921,0.3325,1187.3377,0.205253,36.824,-2124.5220807961,-2139.076524542,-2152.116789071,-1969.199170589
CC(=O)C(=N)N1CC1,2.2007,68.14,-0.2457,-0.0558,0.1899,987.9393,0.129189,29.419,-1533.948260536,-1542.926659308,-1551.81720682,-1427.549089514
C1C2NC1C1=C2NC=N1,3.6167,74.22,-0.1954,0.021,0.2164,918.0739,0.129792,25.023,-1605.240813044,-1615.6643650431,-1624.554285046,-1494.440921405
CNc1[nH]c(nn1)NC,5.2789,76.38,-0.1908,0.0437,0.2345,1386.5386,0.149185,33.141,-1658.451066208,-1668.507525442,-1678.582809946,-1536.842332044
CC1CC(O)C1(C)C=O,3.085,79.09,-0.2429,-0.0229,0.2199,1193.4969,0.179718,37.392,-1990.3242610741,-2002.620927438,-2014.475199957,-1849.3656593861
OC1CCC(=O)CC=C1,3.0386,77.08,-0.2311,-0.0167,0.2143,1220.9289,0.159649,32.69,-1876.4734206771,-1888.009546133,-1898.678454151,-1747.839095749
COC1CCCOCC1,1.7172,82.58,-0.2408,0.0802,0.321,1414.8534,0.206825,35.2,-2108.5162087331,-2123.0844576771,-2136.125349715,-1953.7894320761
CN=C1CN=C(N1)C=O,0.6004,76.04,-0.2381,-0.0856,0.1525,1299.4337,0.123739,30.722,-1597.100766296,-1605.815611288,-1614.704903782,-1488.443817892
C(CO)COC(=O)N,1.2513,61.94,-0.2657,0.0582,0.3239,1622.0677,0.140879,32.507,-1573.524625657,-1582.61534854,-1592.098892057,-1461.686834132
CC12COC1C(=O)C2,3.8424,64.74,-0.2341,-0.035,0.1992,855.9756,0.129437,27.471,-1573.7743742391,-1583.400989808,-1592.29153732,-1466.587679422
CC1CC2(CC12C)C=O,3.4379,85.59,-0.2387,-0.016,0.2228,1242.8757,0.180783,35.518,-2038.678222087,-2051.4197923321,-2063.27469236,-1897.3249172381
CC(O)C1(CO)NC1C,1.7796,78.62,-0.2423,0.0603,0.3026,1276.9183,0.192062,39.64,-1981.2297731371,-1994.0265641741,-2006.4744602071,-1833.648441463
CN1C2C1C1(CC1)C2O,2.3566,80.56,-0.2243,0.0883,0.3126,1163.2896,0.170438,33.473,-1882.525117473,-1894.9761510511,-1906.238055074,-1746.7999408451
CC12NC3(C#N)C1CC23,4.778,78.5,-0.2491,0.0074,0.2565,1077.3832,0.136431,29.829,-1694.514008438,-1704.820216254,-1714.303132262,-1578.297459111
CCC12CC3(O)C(O1)C23,0.5329,74.6,-0.2166,0.0729,0.2895,1170.788,0.157739,32.914,-1820.0917370271,-1831.7144587251,-1842.3833667431,-1691.125459838
C1C2CC3C4OC4C1N23,0.2872,72.47,-0.2137,0.0707,0.2844,840.1063,0.151239,25.897,-1766.2552298811,-1778.4841252731,-1788.560037286,-1642.2192909051
CC(=O)CC(=O)N1CC1,3.1539,76.02,-0.2451,-0.0262,0.219,1399.5887,0.145174,33.383,-1761.7283799551,-1771.686320276,-1781.76160478,-1641.39411657
Cc1nc(co1)N2CC2,1.0028,76.42,-0.2247,0.0095,0.2342,1253.332,0.136526,29.718,-1694.372191404,-1704.380332445,-1713.863248453,-1578.902377787
C(C=O)OC(=O)C(=N)N,1.2334,64.63,-0.2504,-0.0546,0.1958,1432.6364,0.110533,32.54,-1487.3845827,-1494.802994098,-1503.099918096,-1386.12973046
CNC1C=CC(=O)C1=O,5.5854,74.35,-0.2255,-0.0924,0.1331,1237.7323,0.123773,30.706,-1635.1020838271,-1643.936155529,-1652.826075532,-1526.704924149
OC1(CCC2OC12)C#N,2.3921,67.6,-0.2809,0.003,0.2839,998.5578,0.124379,30.097,-1624.2505706901,-1633.518251111,-1642.408171114,-1514.746485136
C1COCC2(C1=O)CC2,1.6049,75.86,-0.2432,-0.0185,0.2247,1091.1646,0.160481,30.888,-1870.5509907351,-1882.4485613751,-1893.117469393,-1741.512550011
COCC(=O)NC(=O)N,5.9502,67.22,-0.242,-0.0077,0.2343,1416.2973,0.134643,34.403,-1620.0876759841,-1628.951240609,-1638.434156617,-1505.7837740891
C1C2C3C=CC2C13,0.0863,64.66,-0.2185,0.0084,0.227,559.9461,0.127653,20.546,-1502.126651637,-1512.450429705,-1520.748608721,-1402.3740559431
CC12CC(O)(C1)C(=N)O2,2.5432,73.48,-0.26,0.0261,0.2861,1035.7226,0.147786,31.913,-1754.2359224951,-1765.2794533861,-1775.3547378901,-1631.0257853631
OCC1CN1C(=O)CO,3.679,70.77,-0.265,-0.0114,0.2536,1496.934,0.145776,34.117,-1691.516397945,-1701.414724911,-1711.490636924,-1570.495639714
CC1CC2CCN2C1=O,3.6802,79.28,-0.2362,0.0209,0.2572,1134.9859,0.173029,31.251,-1947.6103509531,-1960.2634424291,-1971.524718943,-1811.9585928781
CC1(CCCCC1=O)C,2.8057,84.9,-0.2312,-0.0087,0.2225,1173.3588,0.206282,36.479,-2195.9187997981,-2210.5228167551,-2223.563081284,-2040.8983489291
CC(C)C1C=CC2OC12,1.6535,82.77,-0.2436,0.0005,0.2441,1224.7648,0.182228,33.853,-2033.2923123401,-2046.4587061781,-2058.312978697,-1891.7564023721
CC12CC3OC(C1)C3O2,0.7987,72.93,-0.242,0.0777,0.3197,917.241,0.161684,28.539,-1867.5759705661,-1880.254162402,-1890.92307042,-1737.264314081
c1c(nc(o1)C#N)C#N,3.659,69.1,-0.2971,-0.0931,0.204,1225.7175,0.055568,24.125,-1229.044774981,-1233.6136680101,-1238.945611983,-1159.005357946
c1c(noc1OC=O)O,2.5776,60.03,-0.2624,-0.036,0.2264,1339.5012,0.076516,26.781,-1278.781138321,-1284.6903905741,-1291.2083265571,-1195.941792704
OCC1(O)CCCC1=O,2.9228,70.61,-0.2528,-0.0312,0.2216,1088.1265,0.159009,33.697,-1829.4441311631,-1840.7706686131,-1851.438949122,-1700.703757214
O=CC1(CN2CC12)C#N,2.5876,69.77,-0.2623,-0.061,0.2013,1021.3348,0.111991,28.962,-1540.9619286291,-1549.305915802,-1557.6028398001,-1438.4351156461
CC1CC2(O)CC12C=O,2.7336,77.83,-0.2275,-0.0234,0.204,1120.2915,0.157434,33.997,-1854.6875632151,-1865.985235251,-1876.65351576,-1726.042570634
C(=O)Nc1nnon1,4.0758,51.27,-0.2885,-0.0799,0.2087,873.9524,0.060429,21.694,-989.976396161,-994.882261523,-1000.214833005,-921.485671338
CC1(O)CC2CN2C1,1.9469,69.88,-0.2239,0.07,0.2938,884.031,0.165974,30.486,-1764.1311119161,-1776.209405148,-1786.878940675,-1636.699721741
O=CC1CC(C1)C#N,1.3871,67.02,-0.2655,-0.0403,0.2252,1175.4963,0.118505,27.157,-1532.945501154,-1541.4131076001,-1549.710659107,-1433.262558959
N=C1OCC2NC(=O)C12,5.6855,67.35,-0.2572,0.0003,0.2576,983.0209,0.114648,27.229,-1535.705913245,-1544.484136646,-1552.781060644,-1432.5371585551
OC1C2C3N2C(=N)C13O,1.9376,65.73,-0.2546,0.0148,0.2694,895.237,0.112135,29.522,-1468.594453204,-1477.148655892,-1485.44557989,-1365.1458295
CCCc1cc[nH]c1C,1.8544,90.49,-0.1894,0.0501,0.2395,1537.7728,0.194262,36.592,-2136.803059435,-2150.0328316821,-2162.480727715,-1990.2502150121
CC1CC(C)C2CC12,0.2757,81.05,-0.2603,0.0862,0.3465,1020.5581,0.201802,32.155,-2074.571109378,-2089.0671947871,-2101.515718329,-1927.931041204
CCC1CC(O)C1CC,1.4114,89.4,-0.2521,0.0722,0.3242,1547.9488,0.227893,39.997,-2287.6951285931,-2303.1858157671,-2317.412699815,-2120.686745788
CCC(CO)NC=O,4.0022,69.15,-0.2458,0.0363,0.2821,1134.0211,0.164296,33.691,-1742.6571264271,-1753.47349906,-1764.143034587,-1617.270160574
CC1C2C3C(C2O)N13,1.201,66.69,-0.2315,0.0683,0.2998,826.862,0.142636,27.602,-1603.708436066,-1614.4400949841,-1623.923638501,-1489.2620896281
CC12CC=CC1CC2=O,2.5763,80.02,-0.2353,-0.0173,0.218,1017.7858,0.159385,31.483,-1930.6211722871,-1942.4484619191,-1953.117369937,-1801.7665917001
C#CC1C2CC2C11CO1,1.602,77.9,-0.2491,0.0408,0.2898,1059.2192,0.134586,31.002,-1730.5449477091,-1740.6842381311,-1750.167154139,-1614.9772426881
NCC1(CCCO1)C#N,4.9897,75.27,-0.2453,0.0294,0.2747,1143.5345,0.160566,33.263,-1821.775343674,-1832.96633918,-1843.635247198,-1693.518779164
N=C1CC23CC(O2)C3O1,3.7493,70.63,-0.2523,0.0234,0.2757,954.4612,0.125396,26.788,-1579.0134468801,-1589.150227266,-1598.040147269,-1468.5637052631
CN=COC(=O)C(=O)N,3.8515,68.78,-0.2658,-0.0646,0.2012,1608.9286,0.109979,33.025,-1495.6720940631,-1502.922333049,-1511.219257047,-1394.434812075
CC1CC(=O)NC(=O)N1,4.0228,70.55,-0.2577,-0.0099,0.2477,1189.7023,0.138086,30.876,-1702.014623515,-1711.992644124,-1721.475560132,-1585.885925448
CC(C)C1=CCCC1,0.1827,84.5,-0.2239,0.0359,0.2597,1159.2211,0.200811,33.301,-2083.473579561,-2097.4482049911,-2109.896728533,-1937.943574808
CCC(C)C(=O)C#N,3.7384,69.76,-0.2913,-0.0838,0.2076,1166.2256,0.139756,32.142,-1670.4954739541,-1679.7430740871,-1689.226617604,-1558.5158653951
C(=O)NC(=O)NC(=N)N,2.8745,68.74,-0.2381,-0.0282,0.2099,1480.2289,0.112836,32.448,-1460.587438364,-1468.139509179,-1476.436433177,-1358.629776044
Cc1conc(c1=O)C,1.8566,75.15,-0.2466,-0.0598,0.1868,1117.9403,0.123075,30.918,-1633.695208649,-1642.600816377,-1651.49073638,-1524.7226232181
CC1OC2C3CC2(C)C13,1.385,82.22,-0.2306,0.0933,0.3239,1043.7665,0.183205,32.267,-2020.054382476,-2033.700820699,-2045.555093218,-1877.49437782
COCCC1(C)CN1C,0.6756,87.4,-0.221,0.082,0.3031,1674.8359,0.214665,39.792,-2151.6681201361,-2166.0619215781,-2179.695809621,-1991.593711781
CC(C)c1[nH]c(cn1)O,2.4865,78.49,-0.193,0.0487,0.2417,1341.2797,0.159309,34.721,-1843.4269142101,-1854.4095767281,-1865.078484746,-1715.3378946031
NC(C#C)C#CC#N,5.3708,74.16,-0.2731,-0.0507,0.2225,1315.0369,0.082709,28.999,-1297.553070056,-1302.994200595,-1309.512764087,-1218.024461923
NC(=O)NC1CCOC1,2.8197,72.53,-0.2383,0.0572,0.2955,1389.9971,0.161342,32.745,-1791.089526065,-1802.365862795,-1813.034143304,-1662.982936206
CC(=O)CC(C=O)C=O,3.2981,71.16,-0.2594,-0.0459,0.2135,1446.605,0.130461,34.05,-1709.8817038481,-1718.5588983,-1728.041186799,-1597.080686008
CN1C(=N)OC=C1O,3.9523,60.7,-0.1817,0.0433,0.225,850.2761,0.106895,28.142,-1372.464466967,-1379.938099157,-1387.642654659,-1278.767333123
C1C2N1CC21CCC=C1,1.7879,84.18,-0.2251,0.021,0.2462,1128.1026,0.173091,30.115,-1954.367367865,-1967.430850227,-1978.69275425,-1818.569400193
C#Cc1cc(c[nH]1)N,1.9515,77.61,-0.1803,0.0037,0.184,1036.3712,0.107953,29.086,-1465.743679817,-1473.388621964,-1481.093177466,-1371.755381797
c1[nH]c(c(n1)OC=O)N,5.5661,66.51,-0.2157,0.0044,0.2201,1234.4112,0.101927,29.093,-1432.9927300891,-1440.199043445,-1447.902971438,-1337.312040296
OC1CC1C12CCC1N2,2.1548,79.52,-0.2363,0.077,0.3134,1189.5602,0.171536,32.712,-1885.68337027,-1898.2241376351,-1909.486041658,-1750.2085697331
CCOCC#CCC#C,1.0316,88.13,-0.2489,0.0318,0.2807,2454.709,0.155128,37.208,-1865.107977669,-1875.129923908,-1885.798831926,-1740.042923933
COCc1cc(on1)N,2.8724,73.42,-0.2151,0.0138,0.2289,1539.723,0.135488,32.214,-1628.2873360871,-1637.738876645,-1647.221792653,-1513.195282888
CCNc1cc(on1)N,3.3307,77.52,-0.2009,0.0314,0.2323,1584.7466,0.148192,33.579,-1701.335658777,-1711.586645801,-1721.662557814,-1579.494118774
CCC(O)(CN)C#N,3.9688,68.06,-0.2445,0.0215,0.266,1023.048,0.152274,34.617,-1668.5244681851,-1678.4610732,-1688.537612722,-1549.050519639
OC12C3CC1CC(=O)C23,2.5114,71.99,-0.2312,-0.0112,0.22,978.4623,0.136753,29.22,-1734.3878128251,-1744.957574421,-1754.440490429,-1617.9729706541
OC12CCN=C3OC1C23,3.0626,68.43,-0.2304,-0.0299,0.2006,900.8066,0.124433,28.407,-1566.223558442,-1576.122512917,-1585.01243292,-1455.77067928
CCCC(C)C(F)(F)F,2.1719,68.18,-0.3266,0.0822,0.4088,1542.7008,0.165678,36.659,-1845.5340894321,-1856.8581168461,-1868.1200208691,-1712.0139794301
C1C2C3C4OC3C2C1=C4,2.5712,76.55,-0.206,-0.0343,0.1717,803.8655,0.138323,25.111,-1709.1883064031,-1720.787810268,-1730.270726276,-1591.7958052101
OCCC1CC(O)C=C1,2.3326,80.97,-0.247,0.0117,0.2587,1722.0355,0.182302,35.529,-1987.7282563411,-2000.346207313,-2012.201107341,-1846.9704575331
COC1CC1C#CCO,1.7146,82.51,-0.2303,0.0296,0.26,1598.9297,0.156875,35.74,-1820.7832519451,-1831.2168440881,-1841.885752106,-1694.5918195541
CC12CC1C(=N)OCO2,2.3743,73.78,-0.2583,0.0135,0.2718,1064.0556,0.148385,30.879,-1751.9643399151,-1762.9658277031,-1773.0411122071,-1629.1771438491
CC1CCCC(C)C=C1,0.1859,94.47,-0.2349,0.0301,0.265,1275.51,0.231026,37.247,-2353.6896226141,-2369.9904239071,-2384.217307955,-2185.8159048981
C1CCOCOC1,0.9991,60.36,-0.2472,0.096,0.3432,698.7796,0.150839,24.553,-1562.6354619801,-1573.726683555,-1583.210854581,-1450.218479648
c1ccn(c1)C(=O)N,3.1167,65.31,-0.2205,-0.0104,0.21,892.5699,0.109605,25.952,-1460.049035642,-1468.224222894,-1475.928778396,-1365.556220386
Cc1c(nno1)C(=O)N,0.8395,66.21,-0.2668,-0.0485,0.2183,1100.0506,0.100084,29.985,-1420.680376,-1427.825193474,-1435.529121467,-1324.630083406
CC1=NC(=N)N=C(N)O1,6.3513,73.24,-0.2337,-0.0217,0.212,1119.3885,0.113671,30.319,-1501.431371665,-1509.620991624,-1517.917288113,-1398.337918055
CC1CC1C1NCC1=O,2.609,80.95,-0.2392,-0.0217,0.2175,1367.5668,0.170107,33.78,-1913.1494392001,-1925.1957294731,-1936.457633496,-1778.6598277931
C#CC1=CCC(C1)C#N,3.7553,85.45,-0.244,-0.0344,0.2096,1390.5098,0.124509,30.893,-1728.8506734091,-1737.8673502301,-1746.756642724,-1620.4491211681
CCC12OC1C=CC2C,1.7166,82.43,-0.2416,0.0031,0.2446,1153.4203,0.181977,34.405,-2037.997374822,-2051.055209603,-2062.910109631,-1896.447659656
CCC(=O)C(C)OC=O,1.5122,73.98,-0.2585,-0.029,0.2295,1526.9372,0.154909,36.115,-1841.0448900461,-1851.2720317281,-1861.940939746,-1714.8170621331
CC12CC1NC(=O)CC2,3.8333,79.55,-0.2285,0.0311,0.2596,1172.7389,0.172562,32.96,-1952.745884609,-1965.2998296631,-1976.561733686,-1816.9441518831
O=C1CC2COC(C2)C1,3.4434,73.72,-0.2378,-0.015,0.2228,988.1772,0.161984,28.93,-1888.176463527,-1900.525840647,-1911.194748665,-1758.660488454
COC(C=O)(C=O)C=O,0.1097,65.22,-0.2564,-0.0713,0.185,1094.3115,0.106634,33.111,-1506.4050079991,-1513.509664897,-1521.8065888951,-1405.416219575
NC1=C(OC(=N)O1)C#C,3.992,74.14,-0.1993,-0.0094,0.1898,1146.8487,0.088236,30.415,-1379.731021187,-1386.182441216,-1393.293373204,-1290.17105418
COCC12CC3C(C1)N23,0.9918,79.06,-0.2419,0.0679,0.3098,1289.114,0.171247,31.372,-1882.0350329441,-1894.5588575661,-1905.820761589,-1746.917285028
C1C2C1C1CC=CCC21,0.4138,85.55,-0.2329,0.0316,0.2646,1059.0132,0.186159,30.105,-2078.5576740551,-2092.6785090821,-2104.53340911,-1936.1037184201
CC(C)(C)C1CC1,0.0705,73.84,-0.2713,0.0812,0.3525,847.1208,0.193309,32.783,-1914.421399943,-1927.705765473,-1939.56129301,-1777.195849296
CC1=CNC(=O)C11CN1,4.6162,76.19,-0.2073,-0.0131,0.1942,1060.7742,0.136637,31.348,-1702.644642551,-1712.534184391,-1722.01647289,-1586.696039567
c1c(c(=O)c(co1)N)N,2.9047,73.99,-0.199,-0.0312,0.1678,1065.0231,0.114659,30.743,-1541.6145379891,-1550.026296134,-1558.323220132,-1438.235567784
C1C2C=CC1C=C2,0.0179,63.58,-0.2187,-0.0005,0.2181,544.6956,0.128338,21.082,-1530.805695464,-1541.083037866,-1549.381216882,-1431.076945112
NCC(=O)OC1CC1O,0.3657,69.48,-0.2511,0.0034,0.2545,1550.1209,0.145412,34.984,-1696.8941500751,-1706.547121022,-1716.622405526,-1576.700448706
CC1(C)C2CC(CO)N12,2.6373,82.28,-0.2307,0.0659,0.2966,1229.3456,0.193532,36.587,-2020.3838247011,-2033.9875923121,-2046.435488345,-1872.0068116151
CC(O)C1=NNC(N)=C1,5.1195,75.36,-0.2145,0.0299,0.2444,1360.9419,0.148297,34.516,-1715.50920456,-1725.614609496,-1735.690521509,-1593.6375441251
c1c[nH]c2c1c(c[nH]2)O,3.154,73.32,-0.171,0.0503,0.2213,1025.4755,0.114857,29.905,-1584.5487037691,-1593.0025050171,-1601.299429015,-1481.4088144931
COC12CC3CC1CC23,1.0206,81.74,-0.2388,0.0952,0.334,1038.6424,0.18446,30.918,-2013.109740373,-2027.004044651,-2038.858944679,-1870.51647774
OCC1CNC(=N)C1=O,5.6063,71.65,-0.246,-0.0649,0.181,1199.1294,0.137319,31.23,-1653.047586209,-1662.884417293,-1672.367333301,-1537.2608805471
CC1(C)C(O)C1C1CO1,2.6907,78.96,-0.2276,0.0766,0.3041,1211.7069,0.180594,36.327,-1964.1910212601,-1976.8020696331,-1988.6569696611,-1822.771200457
CC(C)C1C(C)C1C#N,4.0553,86.68,-0.2791,0.032,0.3111,1307.5272,0.192759,38.026,-2115.1847468761,-2128.2275214411,-2140.675417474,-1967.9341124451
CNc1c(=O)[nH]ncn1,1.9043,73.29,-0.2228,-0.0427,0.1802,1111.1423,0.115357,28.705,-1497.031906066,-1505.29368956,-1513.589986049,-1394.703385927
CC1(CCC=C1)C(N)=O,3.5183,80.38,-0.2279,0.0104,0.2384,1110.4379,0.171092,35.037,-1960.3581962881,-1972.3028301031,-1983.564734126,-1825.7204927571
CC12C(O)C1C1CC2C1,1.2702,82.05,-0.2345,0.0778,0.3124,1026.5699,0.184247,32.47,-2009.620162824,-2023.3544523071,-2035.209352335,-1866.880690594
CC(C)n1cc(nn1)O,3.3015,74.67,-0.2238,0.0042,0.228,1308.4871,0.147701,32.724,-1708.9774633791,-1719.416075594,-1729.491987607,-1586.883037249
C1CC2C1CC21COC1,2.0131,81.22,-0.2415,0.068,0.3095,1169.872,0.183767,30.844,-2005.7434122221,-2019.4061656791,-2031.261065707,-1864.031799734
c1ccn(c1)C(=O)C#N,3.4967,73.36,-0.2481,-0.0907,0.1573,1111.5955,0.090605,26.64,-1476.149661564,-1483.121914063,-1490.232846051,-1386.641777804
C1CC(=O)C(=C1)CC#N,3.2936,76.03,-0.2553,-0.0568,0.1984,1294.3327,0.124559,29.769,-1714.1155070711,-1723.1020634601,-1731.991983463,-1606.0634773431
N#CCNC1CC2CC12,4.5213,80.41,-0.2392,0.0245,0.2638,1550.0388,0.160367,31.794,-1844.815591627,-1856.344814484,-1867.013722502,-1716.587892531
N1=C2C3C4C1C4C1C3N21,3.827,70.69,-0.211,-0.0464,0.1646,699.0885,0.1149,23.605,-1544.938453162,-1554.915846262,-1563.21277026,-1440.382903582
CCCC1C2CC1C=C2,0.279,90.48,-0.2207,0.02,0.2407,1509.8117,0.207095,34.08,-2196.82743283,-2211.8569008891,-2224.897792927,-2042.180349816
CC12CC(O)(C1)C(=O)C2,2.7312,75.64,-0.247,-0.0158,0.2312,1076.0955,0.159148,32.603,-1875.5735727711,-1887.3933322951,-1898.0622403131,-1746.122231125
CC1C2CC(O2)C11CC1,1.6541,81.32,-0.2393,0.0822,0.3215,1043.0899,0.183794,32.006,-2016.776902969,-2030.5350377941,-2042.389937822,-1874.1403422151
Cn1c(cc(n1)OC)O,1.8212,72.62,-0.204,0.05,0.2541,1286.0624,0.135369,32.892,-1646.214640708,-1655.380037162,-1664.86295317,-1532.086441333
N=C1N(CC11CO1)C=O,4.4101,70.34,-0.2633,-0.0408,0.2225,1174.3968,0.112074,28.865,-1505.175090359,-1513.458836668,-1521.755760666,-1402.55164099
CC(C#N)C12CC(C1)C2,3.9011,83.1,-0.2999,0.0375,0.3375,1183.5506,0.171791,32.452,-1961.074184057,-1973.530237707,-1984.79214173,-1826.061230144
CC(CO)C(=O)N1CC1,2.1897,77.09,-0.2458,0.002,0.2478,1419.1863,0.168983,35.948,-1871.3171792241,-1882.633049021,-1893.8949530441,-1737.909393333
NC1=NCC(=O)C2OC12,3.8871,67.73,-0.2324,-0.0367,0.1957,1032.6687,0.113595,28.842,-1517.602278595,-1526.224879764,-1534.521176253,-1414.303629542
CCC1C2C3C1C2N3C,1.1847,87.22,-0.2086,0.0837,0.2923,1402.0152,0.193773,33.629,-2041.6858727241,-2055.8368281831,-2068.284724216,-1893.1256270101
c1c(=O)nnon1,1.5473,45.28,-0.2714,-0.12,0.1514,556.6358,0.04133,19.012,-792.746552407,-796.336531396,-800.483738377,-739.587754981
CC(=O)Cc1ncco1,1.846,71.63,-0.2367,-0.0275,0.2092,1237.3946,0.123732,29.641,-1659.160778887,-1668.073289214,-1676.963209217,-1551.4482315281
CCC(C#N)C(=O)NC,0.8344,78.09,-0.2641,0.0134,0.2774,1445.3215,0.15796,36.165,-1850.144398055,-1860.3991501331,-1871.068058151,-1723.438408284
CN1C2CC=CC12C#N,5.2678,78.83,-0.249,-0.0199,0.2292,1053.0576,0.136491,30.415,-1734.537159967,-1744.6651552271,-1754.148071235,-1618.519530993
CC1C2COC1C=C2,1.4816,70.75,-0.2368,0.0111,0.248,768.9292,0.156234,26.72,-1762.4305625261,-1774.342565873,-1784.419105395,-1641.2353567931
OC1CC(CCC#C)C1,1.8668,85.74,-0.2532,0.0584,0.3115,1909.9592,0.180695,36.771,-2010.888986022,-2023.3312344741,-2035.186134502,-1870.556010807
O=C(C#N)C1C2CCC12,4.5227,76.13,-0.2751,-0.0833,0.1918,1188.7199,0.124464,29.271,-1668.570276342,-1677.805326295,-1686.695246298,-1560.001179198
CCC(N=COC)C#C,2.5297,86.29,-0.2486,0.019,0.2677,1660.8707,0.167019,38.084,-1901.445141332,-1912.287241834,-1923.549145857,-1768.586425816
c1c[nH]c(c1NC=O)N,6.0147,76.12,-0.1898,0.0244,0.2141,1222.4644,0.126444,31.34,-1611.578653944,-1620.537599937,-1629.42751994,-1502.247760874
OCC1CC(O)(CO)C1,1.7453,74.65,-0.2557,0.0635,0.3192,1422.662,0.180782,37.477,-1921.4890338101,-1933.8635112901,-1945.7184113181,-1780.275035959
CC12CC3=CCC1C23C,1.0114,90.25,-0.2023,-0.0265,0.1758,1037.7257,0.181877,33.652,-2034.9163056321,-2048.2803648051,-2060.134637324,-1892.7886546771
c1cc(c(c(c1)N)O)N,1.1791,80.94,-0.1873,0.0249,0.2123,1113.866,0.137714,33.466,-1731.639323405,-1741.3431225811,-1750.826038589,-1616.106131379
CNC1=CC(=O)CCC1,6.063,86.94,-0.2077,-0.0115,0.1961,1350.9641,0.172266,33.892,-1958.6407041551,-1970.702054644,-1981.963958667,-1823.688618615
CC12CC(O)(C1)C(=O)N2,3.6279,72.16,-0.2492,0.0149,0.2641,1042.2753,0.147901,32.236,-1764.2214732121,-1775.2104108201,-1785.2863228331,-1641.0289063321
CC1=CC(NC1=O)C#C,3.3385,78.28,-0.2481,-0.0265,0.2216,1223.5794,0.123252,32.27,-1686.96382015,-1695.64854471,-1704.5384647131,-1578.678984583
O=C1CC2(CC2O1)C#N,2.2925,66.57,-0.2942,-0.0154,0.2788,1086.4346,0.101646,27.214,-1526.2700604121,-1534.183576411,-1541.887504404,-1429.9311136781
CC1CC(C)(C)OC=N1,2.2632,83.13,-0.2431,0.0317,0.2748,1217.083,0.193807,36.251,-2074.2416671531,-2087.9326585151,-2100.380554548,-1925.621180575
CC(=N)OC1=CC=CO1,1.4998,72.46,-0.2277,0.0091,0.2369,1261.9887,0.123782,29.93,-1645.3606009591,-1654.377905289,-1663.267825292,-1537.223857516
O=C1C2OCC2C11CC1,3.9213,73.49,-0.2312,-0.0336,0.1976,1021.104,0.135967,28.897,-1712.1482663561,-1722.485849622,-1731.968138121,-1596.292534704
CC1C2OC2C11CN1,1.9261,67.66,-0.2418,0.0748,0.3166,844.032,0.142059,27.936,-1605.5953556291,-1616.183314986,-1625.666230994,-1491.39436521
c1c(nn[nH]1)C#CC=O,4.7029,80.19,-0.262,-0.0775,0.1845,1640.5664,0.078171,26.059,-1311.8100745361,-1317.679166213,-1324.196474687,-1229.4520283221
NC(=O)C1(CC1O)C#C,3.5539,73.49,-0.2351,0.0118,0.247,1100.2854,0.122375,34.28,-1619.5059751411,-1628.0959458421,-1636.985865845,-1510.636301186
CC1C=CC(C)C1C#C,0.5417,89.15,-0.2425,0.0215,0.2641,1167.3392,0.181582,36.214,-2080.37431261,-2093.1359631431,-2104.990863171,-1939.152157142
CCC1=CNC(=O)OC1,4.6415,76.38,-0.2198,0.0029,0.2227,1341.0876,0.148624,31.839,-1786.484865023,-1797.02262366,-1807.0985356731,-1664.660895272
O=C1CC2CC=CCN12,3.7557,78.33,-0.2402,0.0119,0.2521,1076.5275,0.15034,28.784,-1825.1689123461,-1836.5287077731,-1846.604619786,-1702.4061891311
N=C1NC(=O)CN1C=O,2.5097,66.92,-0.2594,-0.0252,0.2342,1146.8952,0.101975,28.151,-1447.535251164,-1455.067241691,-1462.771169684,-1351.214502191
CNC(=O)C(N)CC#N,4.1262,74.7,-0.2529,0.0132,0.2661,1556.6269,0.147624,35.2,-1732.380411534,-1742.012674684,-1752.088586697,-1611.502097846
CC(C)Nc1cnn[nH]1,5.8615,78.77,-0.2092,0.0187,0.2279,1427.4604,0.15996,33.633,-1765.7036494701,-1776.8877423771,-1787.556650395,-1636.946332778
CC(C)c1c(nn[nH]1)O,3.3874,74.49,-0.2206,0.0014,0.222,1214.0511,0.147966,33.125,-1709.29686546,-1719.628801145,-1729.7047131581,-1587.3837894311
CC(O)C1=NC=CO1,2.6073,62.53,-0.2476,-0.0032,0.2444,931.2273,0.119081,27.22,-1495.559769952,-1504.138445491,-1512.435369489,-1395.314579693
CC1CC1C1CC1C#N,4.2692,84.83,-0.2646,0.0317,0.2963,1419.1944,0.170707,34.211,-1973.8954479451,-1985.8796148271,-1997.140891341,-1839.7792043931
OC(C#C)C#CCC#N,2.6487,75.89,-0.2758,-0.0066,0.2692,1703.8767,0.097855,33.392,-1506.752647985,-1513.0660160341,-1520.769316518,-1414.0287806001
C1C2CN3C=NC=C3C12,4.3037,77.67,-0.2079,0.0314,0.2393,984.5901,0.140886,25.99,-1759.963197138,-1771.0732439831,-1780.556159991,-1642.962261561
CC12CC1CC1CN1C2,1.1665,84.88,-0.219,0.0864,0.3055,1111.0742,0.196438,32.851,-2084.0672030751,-2098.6448646541,-2111.092760687,-1934.6598202111
c1nc(=O)onn1,3.1252,43.15,-0.2947,-0.1404,0.1543,541.8821,0.042699,17.906,-826.148856477,-829.911400441,-834.058607422,-773.060340059
CC12C3CC4C1N4CC23,1.6623,80.37,-0.2187,0.0932,0.3119,924.6368,0.17444,28.943,-1974.4953465491,-1987.9823974861,-1999.244301509,-1837.7655280121
Cc1coc(n1)C(=O)C,4.22,75.94,-0.2512,-0.0627,0.1885,1305.0592,0.122906,30.806,-1662.687379467,-1671.4185396931,-1680.307832187,-1554.310300077
CC1(CO)NC1CC=O,4.8218,77.36,-0.2332,-0.0142,0.2191,1557.1384,0.16814,36.651,-1863.568698092,-1874.790441539,-1886.052345562,-1729.907398565
O=CC1OCC1C1CC1,3.7349,75.82,-0.2414,-0.0272,0.2142,1256.6394,0.158115,31.719,-1840.437461334,-1851.764626293,-1862.433534311,-1712.857979035
CN(CCC=O)CC=O,0.6813,78.63,-0.2385,-0.0338,0.2047,2026.4661,0.166766,36.089,-1872.045717173,-1883.118740987,-1894.38064501,-1739.10981805
CC12CC3C1C(O)C23,1.7167,71.86,-0.2505,0.0629,0.3133,840.5906,0.153399,28.892,-1716.5508695,-1727.9094099091,-1737.985321922,-1596.079809153
C(CC#N)CC(=O)N,6.8656,66.1,-0.2589,0.0184,0.2772,1518.169,0.12952,31.277,-1575.07269036,-1583.427972695,-1592.318520207,-1470.221584041
CCC1(O)CC(C1)=NO,1.7654,79.59,-0.2412,0.0079,0.2492,1447.8294,0.167853,37.161,-1845.0835379701,-1856.6384886961,-1867.900392719,-1710.4922701051
C#CC1C=C2CC3C2N13,1.0808,81.05,-0.2179,-0.0535,0.1643,979.5783,0.123615,28.67,-1619.955271585,-1629.7362543681,-1638.626174371,-1510.3777674781
CC12CN3CCC13CO2,2.3237,78.25,-0.2155,0.0744,0.2899,1001.5693,0.171211,31.421,-1885.951944122,-1898.7562652671,-1910.017541781,-1749.860929747
CN1C2C3OC3C2C1=O,4.3566,68.63,-0.2412,0.0234,0.2646,937.0645,0.124277,28.124,-1600.962456682,-1610.48929832,-1619.379218323,-1491.35043958
OC1CC1OCC1CO1,3.8348,72.77,-0.2376,0.07,0.3076,1571.6084,0.157041,33.508,-1769.5509071491,-1780.63208858,-1791.300996598,-1641.993387665
CC12CC1C1(CC1)CO2,1.2414,82.65,-0.2222,0.0892,0.3114,1151.0934,0.182809,33.303,-2025.9328867881,-2039.4086425631,-2051.263542591,-1883.6182381511
N=COC1(CC1)C1CN1,3.8014,78.49,-0.2393,0.0112,0.2504,1252.7133,0.158858,33.086,-1778.808547426,-1790.071706467,-1800.740614485,-1650.489232016
CC12CC1CC(C=O)=C2,3.7206,85.84,-0.2414,-0.0526,0.1887,1288.2667,0.159195,32.047,-1927.4892748681,-1939.1471370701,-1949.816045088,-1798.8028666931
CC1C2C3C4CCC13C24,0.1926,86.43,-0.2606,0.095,0.3556,1036.4136,0.184861,29.931,-2044.174573418,-2058.3926723401,-2070.247572368,-1901.2694388121
CC(=N)N(C=N)C=O,2.7901,66.61,-0.2625,-0.0269,0.2356,968.9898,0.118482,29.039,-1447.02947891,-1455.14317028,-1463.440721787,-1346.843274497
CCCC(CC#N)OC,3.4796,83.87,-0.2611,0.031,0.2922,1745.3799,0.191627,38.573,-2061.2566234161,-2073.7609952591,-2086.208263783,-1915.3865087851
C1OC11C2CCC1OC2,2.7472,73.62,-0.2371,0.0807,0.3178,948.2988,0.161698,28.763,-1851.6886977041,-1864.1290636291,-1874.797344138,-1721.797472249
OCC1(CC2NC12)C#C,2.7057,77.48,-0.2333,0.0493,0.2825,1119.753,0.146474,33.725,-1741.9248234241,-1752.3973211251,-1762.473233138,-1619.9082084101
C(=O)C#CC#CC(=O)N,4.1603,91.25,-0.2717,-0.0976,0.1741,2299.2679,0.075005,31.138,-1363.590234689,-1368.2130934921,-1374.730401966,-1283.5251063611
Cc1c(cc(o1)NC)N,0.8154,82.69,-0.1591,0.0528,0.2119,1368.2936,0.159074,35.674,-1828.847997613,-1839.529455811,-1850.19773632,-1700.907697639
CC1=CCCC12COC2,1.7604,84.06,-0.2311,0.025,0.2561,1145.7979,0.183244,32.751,-2037.0172057641,-2050.2488605381,-2062.103760566,-1895.5434191871
Cn1cnc(n1)O,3.0677,51.91,-0.2323,0.0118,0.2441,682.1995,0.092289,21.817,-1170.439826944,-1177.25708472,-1183.776275721,-1090.760616651
O=C1C=C[NH+]2CC[C-]12,7.2874,69.9,-0.1704,-0.0261,0.1443,792.7687,0.120914,24.648,-1485.4769553401,-1494.855704854,-1503.153256361,-1384.1480570381
O=CC1=CCCC1C#C,3.6472,82.31,-0.2495,-0.0585,0.191,1156.7541,0.135079,31.572,-1783.5010597281,-1793.246902007,-1802.729818015,-1668.6662852191
CC(CC(=O)C#N)C=O,3.5468,71.25,-0.2721,-0.0915,0.1807,1467.9718,0.120481,33.152,-1646.0063077201,-1654.0685433521,-1662.9584633551,-1538.969587554
N#CC12C3C4C(C13)N24,4.9957,62.52,-0.2494,-0.0129,0.2365,738.2044,0.084505,21.866,-1265.64800246,-1272.774622173,-1279.293185665,-1183.904287557
CC12CC1C=C1CCC21,0.4948,88.69,-0.2149,0.0201,0.235,1086.486,0.184023,32.032,-2073.9931735891,-2087.7977440801,-2099.652016599,-1931.480859617
C(COCC#CCO)O,1.2853,78.83,-0.2621,0.0244,0.2864,2374.9102,0.156438,36.635,-1773.386242157,-1783.431406229,-1794.100314247,-1647.843654072
Cc1c(cn(c1O)C)O,2.0637,76.52,-0.1681,0.0481,0.2162,1214.0139,0.145304,36.306,-1768.0750059811,-1777.500191161,-1787.576103174,-1647.306506368
N#CC1C2COC1OC2,3.908,67.56,-0.2729,0.0216,0.2945,956.6148,0.127256,26.57,-1635.177384907,-1645.1139899221,-1654.003909925,-1525.06022306
OC12CCOC1C1OC21,2.0543,66.03,-0.2325,0.0564,0.2889,907.3785,0.136241,29.048,-1654.6709519921,-1665.207455611,-1674.690371619,-1538.0007136581
CC1(CO)CC1(O)C#C,0.9719,78.91,-0.2406,0.0317,0.2723,1242.7825,0.15514,38.494,-1825.5874608491,-1835.986539997,-1846.655448015,-1697.9220098171
CN=C1NC(=N)N=CO1,2.7203,75.35,-0.2422,-0.0457,0.1964,1198.1508,0.114174,28.997,-1490.099814143,-1498.290061611,-1506.586985609,-1387.578021232
OC12CCC(C1)NC2=O,3.7762,70.46,-0.2471,0.0248,0.2719,941.6701,0.150696,29.878,-1784.5176243081,-1795.9784486841,-1806.054360697,-1660.9378843751
CC(O)C1CC2CC2C1,1.5534,84.4,-0.2579,0.0719,0.3299,1289.5573,0.206757,35.764,-2164.7290924621,-2179.456101183,-2192.496993221,-2009.938309887
CC12OC(=O)C3NC1C23,5.2285,67.72,-0.2355,0.0026,0.2381,944.0507,0.125392,27.842,-1614.543633969,-1624.39489776,-1633.284190254,-1504.3091279391
OCCCC1OCC1O,2.9967,75.81,-0.245,0.0611,0.3061,1803.0952,0.180661,36.377,-1915.5659763591,-1927.698235365,-1939.553135393,-1775.5078500861
CC1=CNC(=N)C(=O)N1,5.3788,78.64,-0.1952,-0.0255,0.1697,1157.8485,0.126589,30.711,-1620.793623609,-1629.947724901,-1638.837644904,-1511.089362684
CC1C(=O)NC11CC1,3.6133,69.55,-0.2387,0.0364,0.2751,938.6416,0.141408,29.86,-1656.900491469,-1666.989581171,-1676.473124688,-1543.4393341611
NC1=C(F)NN=CC1=N,2.3967,72.73,-0.189,-0.0292,0.1599,1037.9183,0.102536,29.449,-1387.30317229,-1394.956272054,-1402.660200047,-1290.311616196
C1CC2CCC1CC2,0.0001,79.14,-0.2763,0.0677,0.344,835.4928,0.205965,28.266,-2089.3753017061,-2104.6338105501,-2117.082334092,-1942.186163157
OCCC1(CO1)C=O,1.4568,61.85,-0.2602,-0.0403,0.2199,1070.5119,0.127758,30.194,-1521.771448391,-1530.527081468,-1539.41762898,-1415.7707455841
OCCC1OC1C1CC1,0.8067,80.52,-0.2553,0.0785,0.3338,1773.9395,0.18122,35.412,-1960.8947164831,-1973.410383488,-1985.264656007,-1820.529738309
FC1=NC=CNC1=N,3.2342,61.75,-0.213,-0.05,0.1629,786.9668,0.086111,23.302,-1244.455768512,-1251.30942181,-1257.827357793,-1162.584041773
CN1C2CC1C1(C)OC21,1.6733,78.17,-0.2015,0.0833,0.2847,991.3617,0.170887,31.941,-1884.6548830191,-1897.3500175981,-1908.611921621,-1748.794791956
CC(C)CC1COCO1,1.2194,82.02,-0.2523,0.0851,0.3374,1588.4573,0.205241,36.161,-2117.3521629621,-2131.5169236191,-2144.557815657,-1963.8659715981
O=C1CNC23CC12OC3,3.2906,67.85,-0.2163,-0.0294,0.1868,914.7767,0.125253,27.906,-1584.853673143,-1594.645323579,-1603.5352435821,-1474.8105573581
CN1C(=O)CNC1=O,2.0122,59.17,-0.2628,-0.0066,0.2562,846.8964,0.108388,26.524,-1421.510570407,-1429.146099919,-1436.850027912,-1327.662834403
CC12COCC1(O)CO2,2.1496,70.22,-0.2465,0.0533,0.2998,979.1649,0.158388,32.806,-1802.3395074171,-1813.8392373511,-1824.50751786,-1673.1190890831
COCC1CC1(O)CO,1.1925,76.95,-0.2402,0.063,0.3032,1605.9488,0.179726,37.95,-1912.4252938141,-1924.4458562181,-1936.3007562461,-1771.9479915291
OC1C2CC11COC1C2,2.0399,74.8,-0.2461,0.0617,0.3078,963.5994,0.161251,29.694,-1814.8062287201,-1827.226514357,-1837.894794866,-1684.7662836321
COC1C(O)C1(O)C#C,1.6782,72.23,-0.2256,0.022,0.2476,1171.8132,0.132113,35.667,-1635.8525845911,-1644.89561679,-1654.3785327981,-1520.870972976
COC1C2CC(C)C1O2,1.7305,77.98,-0.2437,0.0741,0.3177,1136.6148,0.182976,33.037,-1969.1458323241,-1982.385644715,-1994.240544743,-1827.1430556601
C#CCc1coc(=O)o1,4.5261,64.8,-0.2461,0.0077,0.2538,1312.5766,0.087902,28.132,-1443.5693942841,-1450.2473450621,-1457.35827705,-1354.6181110071
CC1(O)C2CN2CC1=O,1.5621,71.0,-0.2314,-0.0333,0.1981,997.0106,0.146721,32.446,-1747.421802264,-1758.171658943,-1768.247570956,-1624.747557818
CC1OCC=CC(C)O1,1.8149,81.98,-0.2451,0.017,0.2621,1251.8859,0.181754,34.688,-1991.110529851,-2004.0265475981,-2015.881447626,-1849.52630169
COc1cn[nH]c(=O)n1,3.3361,67.9,-0.2564,-0.0677,0.1887,1128.4725,0.102578,27.506,-1426.5601353301,-1434.231432855,-1441.935360848,-1329.93629951
OC1COC2=C1ON=C2,2.5912,63.57,-0.234,-0.029,0.205,985.418,0.102377,26.277,-1425.8792880651,-1433.967251566,-1441.671179559,-1329.081632252
OC1C23COC12CCC3,2.1416,73.37,-0.2327,0.0507,0.2834,992.3926,0.160991,30.392,-1830.1036431221,-1842.3250084061,-1852.993916424,-1700.282698675
c1ccnc(c1)C(=O)N,3.0438,75.58,-0.2438,-0.0478,0.196,1143.6277,0.115693,28.152,-1628.774283071,-1637.44708496,-1645.744008958,-1525.804448734
CNc1c(cc(o1)N)N,0.7787,78.53,-0.1638,0.05,0.2138,1280.0663,0.148449,35.113,-1710.396888737,-1720.461505588,-1730.537417601,-1588.271714666
CC12CC(C)(O1)C(=O)C2,2.8861,75.66,-0.2275,-0.0143,0.2132,1076.6104,0.157617,33.244,-1871.8957425221,-1883.417435271,-1894.086343289,-1742.8673419421
CC#CC12CN1C1CC21,1.5028,87.48,-0.2115,0.0246,0.2361,1415.5239,0.146535,32.013,-1781.32234848,-1791.9347806881,-1802.010692701,-1660.4948630211
CN(C=O)C(=N)C#C,4.3991,68.64,-0.2547,-0.056,0.1987,1018.001,0.105637,29.453,-1408.026029506,-1415.138844021,-1422.843399523,-1315.262001545
CC1=CCC(=N)OC1=O,3.4129,74.48,-0.2736,-0.0566,0.217,1147.4532,0.124302,30.101,-1665.8468872821,-1674.9250599851,-1683.8149799881,-1556.98788098
CC1OC1CO,2.0793,49.75,-0.2622,0.0801,0.3423,644.5398,0.118625,23.742,-1270.56767302,-1278.742860272,-1286.448670792,-1181.027786301
N=C1NC2CCC2C1=O,5.8871,75.34,-0.2347,-0.0492,0.1855,1046.6808,0.13789,29.308,-1700.182924744,-1710.4583846191,-1719.941300627,-1584.348528398
CC1CN=C2CN=CN12,3.0142,78.46,-0.2126,-0.0029,0.2097,1054.4704,0.150422,28.953,-1772.232880615,-1783.415090995,-1793.491003008,-1649.481452562
CC1NC1CCC#N,5.1444,73.38,-0.26,0.0398,0.2998,1387.4329,0.153901,31.003,-1713.606597272,-1724.1085878961,-1734.185127418,-1594.552452247
CC1(CC1)C(=O)N(C)C,3.3131,84.13,-0.2331,0.031,0.2642,1266.7781,0.192379,38.103,-2062.320251171,-2075.26638935,-2087.713657874,-1914.972980354
OCC1CC2CC2CO1,2.4311,77.95,-0.2532,0.0759,0.329,1271.681,0.184704,32.646,-1981.3433522661,-1994.803420316,-2006.658320344,-1839.129105069
CCCC(CC)C#CC,0.1468,99.29,-0.2391,0.063,0.3022,2033.8674,0.225942,42.318,-2337.466004928,-2351.9520501931,-2366.178934241,-2174.6500097521
COCC(O)C(=O)C=O,3.3562,67.05,-0.2561,-0.0952,0.1609,1328.108,0.131769,34.313,-1629.3729266571,-1638.116009554,-1647.598298053,-1515.596759831
CC1C2CC2CC1(C)C,0.2079,90.97,-0.2602,0.0776,0.3377,1174.7371,0.229625,38.03,-2347.294050886,-2363.6525830071,-2377.879467055,-2178.8995007
OC1C2CC(O)C1C2=O,2.9434,67.52,-0.2386,-0.0195,0.2191,993.4509,0.137087,30.219,-1682.3252736221,-1692.697997392,-1702.1809134,-1565.79810734
COc1cc[nH]c1C#C,1.957,85.01,-0.1843,0.0077,0.192,1214.762,0.123848,32.317,-1671.946274762,-1680.711947983,-1689.601867986,-1563.408553068
CC(C#N)C(C)(C)C#C,3.4554,84.85,-0.2765,0.0216,0.2981,1240.027,0.167516,39.125,-1973.242211076,-1984.3886534431,-1995.649929957,-1839.124712506
CC(=O)c1c[nH]nc1O,5.4362,70.16,-0.2335,-0.0458,0.1877,1113.871,0.11364,29.295,-1548.614400884,-1556.949602931,-1565.246526929,-1445.876744877
N1C2C3OC3C3OC2C13,0.4409,65.1,-0.2352,0.0494,0.2846,791.5874,0.127921,24.328,-1573.833987594,-1584.543056188,-1593.432976191,-1462.677043334
C1C(=O)NC(=O)N1,2.3661,47.87,-0.266,-0.0096,0.2565,656.8511,0.080444,21.211,-1144.071271255,-1150.083434984,-1156.00962998,-1071.24571426
CC12CC(C1)(C2)C#N,4.571,74.73,-0.3058,0.0285,0.3343,990.2457,0.143055,28.183,-1688.745318201,-1699.2918619641,-1708.775405481,-1574.8279618501
c1c(=O)c(coc1F)N,2.9086,64.77,-0.2205,-0.0348,0.1858,1094.4237,0.08962,27.939,-1397.733626888,-1404.740392382,-1411.850696861,-1307.709303221
C1CC(C1)(CO)C=O,2.9705,68.17,-0.2555,-0.0357,0.2198,951.4903,0.153237,30.207,-1709.813305367,-1720.6779961931,-1730.754535715,-1589.920808318
CCCC12C3CC1OC23,1.8936,82.29,-0.2248,0.084,0.3087,1399.993,0.182547,32.562,-1999.3854910341,-2012.7137821941,-2024.568682222,-1857.9229996191
CCNC(=O)C1CC1O,4.4637,78.84,-0.2326,0.0204,0.253,1545.9853,0.170331,35.425,-1891.342873941,-1903.043406755,-1914.305310778,-1757.655219036
CC1OC1(C)C(=O)C#N,4.4316,71.6,-0.2869,-0.092,0.195,1185.4311,0.120688,33.48,-1629.5423540871,-1637.7150313031,-1646.604323797,-1521.6955198021
CC12CC1(C)COCC2,1.333,85.33,-0.2414,0.0847,0.3261,1149.2107,0.206576,35.666,-2165.6904362501,-2180.4896085061,-2193.529873035,-2010.3775661871
c1cnoc1N,3.8286,44.81,-0.218,0.0127,0.2307,454.2223,0.0748,18.261,-985.106926321,-990.881891648,-996.215718148,-920.3046994
CC1=CC(C)(CC1)C#C,1.073,91.85,-0.2337,0.0223,0.256,1311.3368,0.180821,37.011,-2085.2776679361,-2097.8755386201,-2109.730438648,-1944.2500402581
O=CC1N=C2OC3C1C23,3.4171,67.16,-0.2306,-0.0772,0.1534,938.6701,0.098529,26.573,-1411.182399776,-1419.250910498,-1426.954838491,-1314.800154921
CC(CO)(OC=O)C=O,2.3408,66.74,-0.2739,-0.0622,0.2116,1297.7152,0.131762,34.64,-1647.6415961741,-1656.519593506,-1666.002509514,-1533.1400289441
CC1(O)C=CNC1=O,4.0815,62.52,-0.2253,-0.0202,0.2051,802.9966,0.118169,29.246,-1499.3963599781,-1507.829453429,-1516.127004936,-1398.694343167
N=C1ON=CC=CC1=O,4.1996,71.07,-0.2647,-0.1116,0.1532,975.8855,0.088762,26.997,-1364.142442609,-1371.013666159,-1378.123970638,-1274.72805769
CC(=O)N(CCO)C=N,3.9783,75.39,-0.2386,-0.0137,0.2249,1281.0562,0.157594,35.806,-1771.8952807731,-1782.4098215771,-1793.078102086,-1644.298228222
CN=C1OC=CC(O)=N1,3.2628,74.85,-0.2233,-0.0476,0.1757,1196.2677,0.112866,29.275,-1538.0534244141,-1546.338425741,-1554.635349739,-1435.52723894
C#CCCC#CCC#N,3.673,84.66,-0.2675,0.0134,0.2809,2191.659,0.121695,34.161,-1697.1470362021,-1705.0561596381,-1713.946079641,-1592.1986659881
O=CC12C3C4C(C13)N24,2.8718,61.9,-0.2345,-0.0372,0.1973,749.7151,0.094693,22.889,-1324.7806855661,-1332.510341428,-1339.621900925,-1236.8277691081
O=CC12CN3C(CC1)C23,1.5052,74.9,-0.2369,-0.0318,0.205,1014.9105,0.149154,28.563,-1782.995287474,-1794.451091778,-1804.527003791,-1660.059999284
N#CC1NCC1C1CN1,5.8801,75.79,-0.2454,0.0099,0.2553,1132.2453,0.1498,30.554,-1722.432511357,-1733.2946921471,-1743.37060416,-1600.011153038
CCC12CC(CC)(C1)C2,0.0131,94.02,-0.2788,0.0903,0.3691,1539.7729,0.228659,37.875,-2323.2723788571,-2339.3165289691,-2353.543413017,-2155.9508690611
OCCC1OCC(=N)O1,2.2928,69.64,-0.2697,0.0203,0.2899,1435.3619,0.147374,32.097,-1703.7465483551,-1714.0778565311,-1724.1531410351,-1582.25139332
CC1NC2(CC12O)C#C,1.3102,81.71,-0.2067,0.03,0.2368,1176.1316,0.145075,35.29,-1749.755508235,-1759.9054663101,-1769.981378323,-1628.0218997801
CC1C2C(C#N)C(=O)N12,3.8623,69.73,-0.2712,-0.037,0.2342,1004.4567,0.112095,29.409,-1558.251684106,-1566.5366854331,-1574.833609431,-1455.6840830381
CCOCC#CC#CC,0.7278,102.53,-0.229,-0.0113,0.2177,2808.5885,0.155607,36.983,-1881.9917348231,-1891.848018686,-1902.516926704,-1757.861041988
OC1C2OC(=N)C12C=O,2.6185,65.56,-0.2606,-0.0451,0.2155,1028.2711,0.09914,29.209,-1428.91329408,-1436.358688365,-1444.062616358,-1332.792720478
c1coc(n1)NC=N,3.5362,64.51,-0.213,-0.0022,0.2108,944.0356,0.097477,24.542,-1318.021786127,-1325.275162658,-1332.386722155,-1230.345601138
CC1=CC2(CO2)C2CC12,2.1592,82.88,-0.223,0.0093,0.2323,1143.7629,0.159353,31.454,-1902.330556531,-1914.23502977,-1924.903310279,-1773.2764280821
CC12CC(O1)C1(O)CC21,0.6237,74.37,-0.2394,0.0779,0.3173,1003.212,0.15905,32.003,-1833.7915135151,-1845.8127034281,-1856.4816114461,-1704.043360112
C1C2OC1C21CN=CO1,1.7048,68.33,-0.2453,0.0162,0.2614,979.7007,0.125397,26.352,-1583.0866077991,-1593.119221691,-1602.009141694,-1472.9299128851
CC1NC(C)(C)C1=NO,1.1041,82.83,-0.2271,0.0062,0.2333,1256.5939,0.179872,38.404,-1907.0845647151,-1919.2864772201,-1931.141377248,-1765.645918642
OCC12OC1CC1CC21,2.0541,73.78,-0.2581,0.079,0.3372,1097.3641,0.160482,30.821,-1847.1687503771,-1859.263358843,-1869.932266861,-1717.6465002141
CC1NCC(=O)OC1C,4.7725,75.8,-0.2393,0.0184,0.2577,1193.4372,0.171496,33.793,-1899.9541799481,-1912.137267183,-1923.399171206,-1764.47373183
O=CC12CC1C=CC2,2.9503,70.76,-0.2419,-0.0179,0.224,859.258,0.13126,26.229,-1646.129299484,-1656.1217528001,-1665.012300312,-1538.709171319
CC(=O)C1CC(C)(C)O1,1.8765,78.89,-0.2317,-0.0156,0.2161,1331.1832,0.178679,37.209,-1998.7573545251,-2010.972444719,-2022.826717238,-1858.6973457251
CC1C2CN2C(C)C1=O,1.6359,77.99,-0.2253,-0.0238,0.2015,1100.3743,0.170636,33.332,-1932.339291929,-1944.6284281851,-1955.890332208,-1796.9259872741
COC(CC(C)=O)C#N,2.9682,73.95,-0.2637,-0.0275,0.2362,1450.372,0.143802,35.492,-1764.4542790511,-1773.8625214881,-1783.937805992,-1644.473303233
O=C1OC2C3CC(=C1)C23,4.7256,72.26,-0.2454,-0.0633,0.1821,938.0544,0.113614,25.973,-1575.7384774091,-1585.053848514,-1593.350145003,-1472.230867859
C1C2CC34CCC3(N4)C12,1.9654,80.86,-0.2124,0.0839,0.2963,949.5528,0.17431,29.391,-1943.3351321361,-1956.8071228571,-1968.06902688,-1806.6310414681
C1CC11COC2CC12,1.3945,70.91,-0.2254,0.0883,0.3137,853.8872,0.155251,27.256,-1743.5695245131,-1755.336573281,-1765.413112803,-1622.6874457711
CCC(C(=O)N)C(=O)N,3.4673,72.21,-0.2393,0.0111,0.2504,1201.2103,0.158588,37.032,-1814.0362751771,-1824.424686672,-1835.0929671811,-1686.4662055131
CC12OC(C)(C=C1)C2O,1.7367,75.68,-0.2316,0.0063,0.2379,1032.985,0.156599,34.737,-1839.6436624491,-1850.909959035,-1861.578239544,-1710.7250759441
C1CC1CCNC=O,3.6172,73.6,-0.2487,0.0343,0.283,1515.1781,0.165667,31.268,-1785.49528333,-1796.8280958701,-1807.497631397,-1660.340495807
OC(C#N)C1OC1C=O,5.3681,63.47,-0.2863,-0.0652,0.2212,1174.0498,0.098296,30.164,-1434.5571100261,-1441.5318725611,-1449.2358005541,-1339.463141148
Cc1nc(cc(=O)o1)N,4.8007,73.43,-0.2253,-0.0354,0.1899,1140.206,0.112738,30.78,-1569.4012640181,-1577.514327879,-1585.811251877,-1466.651057831
CC(C#CCO)C(C)=O,1.7476,81.29,-0.2401,-0.0189,0.2212,1788.0759,0.155144,37.8,-1853.5994626091,-1863.4488438731,-1874.117124382,-1728.7251716091
C(C=O)c1c(nn[nH]1)O,1.8986,65.73,-0.2356,-0.0415,0.1942,1226.5581,0.100853,28.625,-1405.4350448451,-1412.7266994251,-1420.4306274181,-1310.1885912801
CCc1ccoc1C#N,4.8312,79.61,-0.2443,-0.0394,0.2049,1207.9552,0.125023,29.974,-1708.565817475,-1717.571826643,-1726.461746646,-1600.271569273
OC1C2C(O)C1C2C=O,1.9422,69.74,-0.2514,-0.0343,0.2171,1129.2212,0.135346,30.939,-1651.1663142271,-1661.229048551,-1670.711964559,-1535.246576657
C1OC11C2C3CCC1N23,2.9662,73.97,-0.2345,0.0748,0.3093,953.0812,0.14975,27.692,-1765.5455172021,-1777.2893481371,-1787.36526015,-1642.1377147351
CCCCc1ccno1,3.1055,82.53,-0.2501,-0.0058,0.2443,1796.7485,0.171151,32.792,-1932.9737035281,-1945.0124636931,-1956.274367716,-1798.8825603361
c1cc2c(c[nH]n2)nc1,1.4293,77.94,-0.2248,-0.0493,0.1755,941.2486,0.106733,23.638,-1541.789613,-1550.611134522,-1558.315062515,-1444.118464659
CC1(CCO)CC1CO,2.0808,83.12,-0.2571,0.0754,0.3324,1798.8785,0.203402,39.974,-2096.7799079061,-2110.2481335731,-2123.2890256111,-1943.509579638
CC12OC1CC2OC=O,5.0629,70.72,-0.2612,0.0056,0.2668,1294.7167,0.133459,31.238,-1676.2283961781,-1685.864424382,-1695.34734039,-1561.4105644121
NC1=NC2CC(O1)C2O,2.3985,68.22,-0.2252,0.0381,0.2633,944.1499,0.138548,30.005,-1639.537317439,-1650.033660482,-1659.51657649,-1522.419037679
CCC(=O)C(F)(F)F,2.4519,47.54,-0.2773,-0.0492,0.2282,976.6195,0.089678,28.219,-1264.192809089,-1270.5017845751,-1277.6133440721,-1178.5949339081
CNc1cnc(o1)OC,0.9416,72.83,-0.214,0.0251,0.2391,1398.7562,0.136162,31.494,-1649.411799063,-1658.887812472,-1668.3707284801,-1534.250092365
CC1CCC(CC1)C=O,2.9573,86.89,-0.2431,-0.0172,0.226,1538.2989,0.206473,35.422,-2190.6885122831,-2205.2881366771,-2218.328401206,-2036.243487167
C(C=O)NCC(=O)CO,3.2849,70.01,-0.2474,-0.0382,0.2092,1884.0636,0.144061,34.873,-1700.4019253851,-1709.908059226,-1719.983971239,-1580.520095989
CC1COC1(C)C,1.7334,66.82,-0.2382,0.0794,0.3176,771.9296,0.169999,30.284,-1736.936754383,-1748.708195714,-1759.37835875,-1612.58517838
C#CC12CN1C1CC2C1,1.6832,82.22,-0.235,0.0363,0.2713,996.2962,0.149014,29.633,-1794.173105291,-1805.754411395,-1815.829695899,-1671.0583495271
CCC(C)C(CC)C#N,3.9963,90.22,-0.3088,0.0381,0.3469,1624.5372,0.215614,40.674,-2249.5601516451,-2263.7581702791,-2277.392058322,-2090.1408626861
CCc1c([nH]nc1O)N,2.5694,75.17,-0.2006,0.0414,0.242,1202.7274,0.148413,34.748,-1719.900512542,-1729.911791128,-1739.987703141,-1598.098505606
C1C2OCC12N1CCC1,2.2771,79.68,-0.1968,0.0807,0.2775,1214.2663,0.17149,30.907,-1875.6407162341,-1888.390444096,-1899.652348119,-1740.120735049
CCC1=CCCC2NC12,1.43,88.71,-0.2266,0.0212,0.2478,1305.7356,0.196332,33.813,-2100.071192611,-2114.1405719001,-2126.588467933,-1951.8077586541
CC1C=CC(=O)NC=N1,1.7261,78.1,-0.2504,-0.0512,0.1991,1115.1946,0.138034,30.214,-1717.0120886151,-1727.056625178,-1736.538913677,-1601.5209396921
CC1C[NH+](C)C1C([O-])=O,4.9093,75.45,-0.2421,0.0141,0.2562,1186.3492,0.170543,34.112,-1888.5542239451,-1900.4976027421,-1911.758879256,-1753.5230722711
c1c(cn[nH]c1=O)CO,4.9295,71.63,-0.2347,-0.0546,0.1802,1217.2162,0.114043,29.013,-1533.9319453021,-1542.2790700201,-1550.575994018,-1431.2639427941
CCC1C2C(O)C2C1=O,2.8394,76.02,-0.2354,-0.0109,0.2245,1156.8722,0.158057,33.566,-1854.7258412641,-1865.9915103411,-1876.6597908501,-1726.387073075
CCC(=N)NC(=O)C#C,4.9181,79.91,-0.2558,-0.054,0.2018,1596.9257,0.134087,34.674,-1692.943353411,-1701.878454062,-1711.36137007,-1578.7862886221
C1C=CCOC(=O)C1=O,4.8214,66.83,-0.2512,-0.0497,0.2015,996.732,0.112526,28.551,-1582.83497669,-1591.249244871,-1599.54554136,-1480.4368030521
Cn1ccnc1C=O,6.359,68.72,-0.2412,-0.0571,0.184,897.8726,0.108213,25.435,-1440.925071358,-1448.831057249,-1456.535612751,-1346.895985253
Cc1c(cco1)C#C,0.3606,72.99,-0.2141,-0.0024,0.2117,920.4071,0.10638,27.605,-1517.634281554,-1525.4022154651,-1533.106770967,-1424.1134777391
CC12NC3C1OC(=O)C23,3.2898,68.16,-0.2439,-0.0059,0.238,951.2954,0.125546,27.452,-1609.5900779231,-1619.467069583,-1628.356989586,-1499.413302721
C1NC2C1N1N=CN=C21,2.4286,69.53,-0.2506,-0.0024,0.2482,900.55,0.117285,23.944,-1484.80552071,-1494.263336358,-1502.560260356,-1380.631496602
Cc1cc(=O)[nH]nc1,3.6041,67.37,-0.2369,-0.0572,0.1797,905.5127,0.109107,25.406,-1444.9586992101,-1453.1012559941,-1460.805811496,-1350.5035344941
O=CC1CCC1C=O,4.6459,66.1,-0.2418,-0.0342,0.2076,896.5859,0.128869,27.725,-1589.6522344661,-1598.9299550311,-1607.820502543,-1483.3710351361
CC(=O)C1(CCO1)C#C,1.5436,75.01,-0.2403,-0.0303,0.21,1096.8593,0.132276,33.826,-1712.457000784,-1721.585374207,-1731.068290215,-1598.412887615
C(CO)NC(=O)N,4.0322,54.97,-0.2398,0.0615,0.3013,993.3409,0.125275,28.576,-1360.140817716,-1368.327927639,-1376.626106655,-1262.488494645
OC1COCC(O)C1=O,0.5749,64.64,-0.2675,-0.0448,0.2227,1105.056,0.136018,31.395,-1644.5906474161,-1654.539802611,-1664.022718619,-1528.409866102
CC1C2CC1C(C2)=NO,1.2416,83.3,-0.2333,0.024,0.2573,1248.2894,0.171941,32.654,-1897.1021515431,-1909.7495954381,-1921.011499461,-1761.1855846701
CCOC1CCCC1O,1.6641,82.58,-0.2409,0.0684,0.3093,1512.679,0.205328,36.863,-2115.4633608721,-2129.5452903411,-2142.586182379,-1961.7023205661
C1C2CN1C1=CN=NN21,4.836,70.12,-0.2535,-0.0024,0.2511,870.1677,0.116815,23.508,-1465.229122437,-1474.9272740321,-1483.22419803,-1360.7382062841
CC1=CC(CC1)C1CO1,2.0253,85.71,-0.2328,0.0243,0.2571,1447.5706,0.182584,33.448,-2037.3629632231,-2050.3963251531,-2062.251225181,-1896.2744671721
CC(C#N)C1=NOC=C1,2.922,70.58,-0.2797,-0.0288,0.2509,1189.1594,0.112995,28.863,-1571.305753833,-1579.558752201,-1587.855676199,-1469.3719368551
CNC(=O)CCOC=N,2.9408,76.98,-0.2555,0.0219,0.2774,2134.7865,0.157378,35.661,-1781.649908178,-1791.669344381,-1802.33762489,-1656.112967674
CC1CC2CC3C(O2)C13,1.3777,79.99,-0.2199,0.0819,0.3018,1002.7894,0.186224,30.056,-2045.799821728,-2059.9470121331,-2071.801912161,-1902.926690081
OCC1CCCOC1=N,4.425,76.66,-0.2446,0.0089,0.2535,1248.0744,0.1733,32.277,-1889.8199095981,-1902.3142412971,-1913.57614532,-1754.2202347701
Cc1cncc(c1N)F,3.6417,75.48,-0.2255,-0.0052,0.2203,1102.8441,0.125296,30.696,-1650.494879597,-1659.727419514,-1668.616712008,-1540.912355418
COC1C2CC1(O)C2,1.7307,68.57,-0.251,0.0849,0.3359,944.4341,0.153323,29.669,-1673.7196151961,-1684.822131933,-1694.898671455,-1553.449357729
CC1CC(=CC1O)C#N,3.1341,80.91,-0.2722,-0.0535,0.2188,1317.9163,0.148052,32.836,-1821.630389095,-1832.0997492511,-1842.175033755,-1699.8239895961
CC1CC1C1COC1,2.0429,74.99,-0.2409,0.0831,0.324,1159.8223,0.177228,30.566,-1865.982097706,-1878.5115699091,-1889.774101441,-1733.5413031841
CC1C2CC1NC(=O)N2,4.238,74.96,-0.2317,0.0514,0.2831,1100.2725,0.162024,31.465,-1836.2883718261,-1848.2568509831,-1858.9257590011,-1706.419109186
COC12CC1N(C)C2,1.6905,72.55,-0.2042,0.091,0.2952,1041.1077,0.164193,31.006,-1734.6601517311,-1746.30734628,-1756.976881807,-1608.001852644
N=C1ON=C(C=N1)C#N,0.6114,69.94,-0.2869,-0.1342,0.1527,1136.3218,0.065891,25.353,-1196.399246765,-1201.706717887,-1207.631657865,-1120.025126375
c1nc2c(o1)c(n[nH]2)N,1.3202,65.86,-0.2113,-0.0155,0.1957,963.1908,0.093247,25.861,-1348.388829164,-1355.696798978,-1362.807730966,-1257.470305172
CCCCOC(=N)C#C,0.7921,85.78,-0.2637,-0.0252,0.2385,2107.0671,0.168448,37.036,-1912.2527288391,-1923.4236440571,-1934.68554808,-1779.022527995
C1C2C=CC1C=CC=C2,0.194,86.44,-0.2124,-0.0235,0.1889,931.8563,0.163664,28.396,-1977.7125851921,-1990.4177599151,-2001.086040424,-1847.8759530201
CC(=O)C1(C)CC(=N)O1,0.8682,73.63,-0.2515,-0.0297,0.2218,1165.895,0.144735,34.154,-1767.8591428851,-1777.9783530191,-1788.054265032,-1646.5785959281
OC(C#C)C(=N)NC=O,3.832,69.97,-0.2536,-0.0278,0.2259,1357.6858,0.11084,32.969,-1503.289425814,-1510.8007085441,-1519.097632542,-1401.887108959
CCCC(=O)COCC,3.2589,84.98,-0.2416,-0.0074,0.2342,2332.0345,0.201604,39.43,-2122.9150302471,-2136.058206252,-2149.0990982901,-1971.147586034
C1C2NC22COCCC12,2.1533,78.46,-0.2393,0.0894,0.3287,1049.2196,0.174272,29.539,-1903.322020751,-1916.591953574,-1927.853857597,-1766.750334482
CC(=N)N(C)C(=O)C=O,1.3199,73.93,-0.2587,-0.0818,0.1769,1251.1382,0.133791,33.85,-1658.486206712,-1667.415032273,-1676.897948281,-1544.59457823
CC1C2C1C1CC2C1O,1.5905,82.01,-0.244,0.0763,0.3203,1188.2055,0.183997,32.702,-2009.9270147251,-2023.6142410331,-2035.469141061,-1867.2615885571
CC1=COC(=N)C=C1N,5.0143,83.25,-0.19,-0.0223,0.1677,1192.798,0.137146,32.337,-1717.099312366,-1727.009562003,-1736.492478011,-1600.969359281
CC1NC1COCC#C,1.6726,83.61,-0.2479,0.0339,0.2819,1962.3456,0.168112,36.386,-1877.402133997,-1888.708591159,-1899.970495182,-1744.1142023251
OC1CCC2CC1O2,2.5181,65.85,-0.241,0.0781,0.3191,789.554,0.156887,26.694,-1707.014615227,-1718.9529739521,-1729.029513474,-1585.6204891411
N#CC12CC3C(C1)C3N2,4.5341,74.87,-0.2414,0.026,0.2673,962.9377,0.14007,27.132,-1747.071652242,-1758.0913377911,-1767.57362629,-1630.089541935
N=C1OCC2C3CC12C3,3.127,77.8,-0.2565,0.0231,0.2796,971.6327,0.150952,27.565,-1763.398181404,-1775.234883671,-1785.310168175,-1639.883702407
CCC(O)CC1COC1,2.5731,82.15,-0.239,0.0602,0.2992,1782.1414,0.204428,37.329,-2100.0567599041,-2113.9937347941,-2127.034626832,-1946.5417031261
CC1CCNC(C=O)=N1,2.9206,80.47,-0.2276,-0.0572,0.1704,1307.8267,0.160346,32.606,-1838.531716501,-1849.9279074501,-1860.596815468,-1709.7298466701
O=C1CC=CC1C1CO1,2.875,73.36,-0.2442,-0.0218,0.2224,1120.1062,0.135489,29.479,-1737.4023660611,-1747.5090260151,-1756.991314514,-1622.395026577
CN=c1cnc(c[nH]1)O,1.0792,82.56,-0.1825,-0.0595,0.123,1294.0873,0.125243,30.845,-1593.768693506,-1602.794155453,-1611.684075456,-1484.314808672
CC12OCC1COC2=O,4.9908,67.32,-0.25,-0.0031,0.2469,967.1744,0.136375,29.334,-1702.0648242351,-1712.2455302511,-1721.728446259,-1586.059745441
COC1C2C3C=CC1N23,1.57,75.17,-0.2144,0.0004,0.2149,1004.1946,0.14891,28.787,-1765.1621092031,-1776.5269247021,-1786.602836715,-1642.357970394
CC1C2OC2C(O)C1=O,3.3704,67.2,-0.2607,-0.0335,0.2272,1029.9627,0.134927,31.023,-1690.0712447181,-1700.012869805,-1709.495785813,-1574.2305732821
CCC12CC1CC21CO1,1.568,82.53,-0.2461,0.0887,0.3348,1122.6596,0.181803,33.916,-2010.1478978931,-2023.3312344741,-2035.186134502,-1868.3772995591
CC(C=O)N=COC=O,2.8341,70.64,-0.2626,-0.0433,0.2193,1731.7438,0.120213,32.766,-1589.982931709,-1598.061482575,-1606.950775069,-1482.673872637
CCC(=O)C1CC(=N)O1,0.8594,73.96,-0.2536,-0.03,0.2236,1380.3797,0.145696,32.918,-1763.3460981571,-1773.524921646,-1783.600833659,-1642.493512338
CCC(C=O)C=O,2.0129,58.75,-0.2583,-0.0554,0.2029,877.0696,0.121695,27.384,-1449.3744800431,-1457.559707439,-1465.857258946,-1352.3967291471
C#CCN=C(CC#N)N,2.5477,76.92,-0.2543,0.0042,0.2585,1436.9965,0.122656,34.344,-1617.252590322,-1625.440327754,-1634.330247757,-1509.561378269
C#CC1=CCC(=O)C1=O,4.7451,76.1,-0.2397,-0.1006,0.1391,1144.7563,0.087584,28.828,-1491.0806107101,-1497.69455557,-1504.805487558,-1402.2372589811
CCC(=O)C1CCCO1,2.9747,78.76,-0.2292,-0.0088,0.2205,1424.5656,0.182068,34.206,-2005.4855060231,-2018.110359594,-2029.965259622,-1865.289955279
CCC1CC(=O)C1(C)C,2.8251,86.2,-0.232,-0.0132,0.2187,1372.5766,0.203014,38.933,-2179.5270097001,-2193.3723682761,-2206.413260314,-2025.6969434041
c1nc2[nH]nc(n2n1)O,2.9553,60.83,-0.2327,-0.001,0.2317,903.7979,0.081246,24.356,-1234.765774534,-1241.313830949,-1247.831766932,-1150.250979887
NC(=NCC1CO1)C#N,5.3612,73.94,-0.2539,-0.0395,0.2144,1400.454,0.1242,31.738,-1568.50894622,-1577.23132132,-1586.121241323,-1459.62358454
C1C2CN1C1=NNN=C21,1.9424,69.96,-0.2404,-0.0003,0.2401,875.7897,0.117265,24.328,-1465.988408327,-1475.540977834,-1483.837901832,-1361.5062773
CC1(CC1)c2ncno2,2.2211,74.6,-0.2652,-0.0205,0.2447,1120.5229,0.136699,29.482,-1689.2316376761,-1699.40732362,-1708.890239628,-1573.283034692
COCCC1OCC1O,2.2052,76.53,-0.2455,0.0606,0.3061,1765.1486,0.180326,35.87,-1910.9017019621,-1923.0552962741,-1934.9095687931,-1770.8147102751
c1c(nc(nn1)O)N,6.0896,60.26,-0.2288,-0.0469,0.1819,822.6034,0.085931,24.657,-1211.551706588,-1218.141806106,-1224.660369598,-1129.402620871
COC1COCCCO1,1.2225,75.86,-0.2447,0.0812,0.3258,1320.7094,0.182819,33.702,-1926.2769274801,-1939.177257502,-1951.03215753,-1784.669481486
OC1(C#C)C2C3CC1C23,1.1434,77.58,-0.249,0.037,0.286,992.4371,0.135141,31.077,-1730.7733609851,-1741.0645085851,-1750.547424593,-1614.764517137
OCC1COC(=O)C1,4.0476,60.33,-0.2634,0.0155,0.2789,998.8518,0.131215,27.647,-1561.8611158741,-1571.2875560721,-1580.1781035841,-1454.91726704
C1CC1C1OCC2NC12,2.6498,79.46,-0.2369,0.0757,0.3126,1231.1175,0.172812,30.721,-1901.4558089851,-1914.299663197,-1925.560939711,-1765.765145352
OC1C2C3(CN3)CC12O,1.0678,71.94,-0.2308,0.0661,0.2969,1079.5928,0.146854,33.02,-1703.830007052,-1714.520877885,-1724.596789898,-1581.17207784
CC(CC([O-])=O)[NH+]=CN,7.9035,77.03,-0.2378,0.0057,0.2435,1505.8865,0.158511,35.676,-1795.8793022621,-1806.615353743,-1817.283634252,-1667.762672259
CC1=CN=C(F)NC1=N,1.457,72.72,-0.2215,-0.0319,0.1896,1135.9905,0.113788,29.022,-1532.0858138241,-1540.608013553,-1548.904937551,-1428.926471769
CCn1nc(nn1)C,2.6842,67.36,-0.2734,-0.0151,0.2583,1036.8102,0.131115,27.557,-1495.481958836,-1504.619117385,-1513.509664897,-1389.203897051
CC12COC1(C)C=CC2,1.8265,82.44,-0.2356,0.0158,0.2515,1023.0562,0.182352,33.881,-2042.519832185,-2055.837455692,-2067.69235572,-1900.234048962
CNc1c(ocn1)OC,1.6641,73.09,-0.186,0.0138,0.1998,1250.9478,0.135918,31.744,-1642.261961517,-1651.623140779,-1661.105429278,-1527.435344625
CC(C)C12CC=CC1O2,1.7527,82.01,-0.2408,0.0047,0.2455,1184.1159,0.181793,34.397,-2038.1693122881,-2051.2855054061,-2063.140405434,-1896.4407570571
CC12OCC1C(O)C2O,2.5821,70.62,-0.2406,0.0447,0.2853,1024.1485,0.158311,33.451,-1786.0688265561,-1797.495137937,-1808.164045955,-1657.1031768761
OC1CN2CC1(O)C2,2.1784,62.92,-0.2287,0.0573,0.2861,784.8612,0.143843,27.946,-1573.20271354,-1583.995240831,-1593.478784348,-1458.342211162
OCC12CN1CC2C=O,2.271,72.26,-0.2414,-0.032,0.2093,1160.6801,0.146265,32.252,-1718.719540604,-1729.072811595,-1739.148723608,-1597.316001883
CC(CC(O)CO)C#N,3.8403,75.38,-0.2677,0.0359,0.3035,1508.1525,0.168758,37.99,-1882.9712763721,-1894.028612461,-1905.289888975,-1749.285503994
CC1(CO)CCCOC1,2.5407,81.21,-0.2402,0.0701,0.3103,1260.8525,0.206502,36.547,-2117.3923235381,-2131.9342171041,-2144.975109142,-1962.1685597531
CC12NC(=O)C1C1OC21,4.6741,68.09,-0.2427,0.0201,0.2628,949.7101,0.12372,29.204,-1605.624221043,-1615.196243329,-1624.086163332,-1495.656406338
COC12CC1CC=CC2,1.1836,83.35,-0.2363,0.0278,0.2641,1148.4048,0.183251,33.268,-2034.0478331761,-2047.3704767551,-2059.225376783,-1892.0720393991
C1C2CC3COCC13O2,1.8292,73.65,-0.2488,0.0769,0.3257,955.2311,0.162449,27.875,-1840.1168042351,-1852.7673856751,-1863.436293693,-1710.0944293991
CC1COC2=NNN=C12,2.0988,70.02,-0.2247,-0.0045,0.2202,1036.9577,0.127249,27.772,-1574.979819028,-1584.532388535,-1593.422308538,-1465.082285331
N#CC1CCC2CC12,4.3,71.35,-0.2872,0.0401,0.3273,915.9564,0.145026,26.648,-1715.596428311,-1726.414055962,-1735.897599479,-1601.568630376
OC1COCCOC1=N,2.3821,69.0,-0.2565,-0.0017,0.2549,1011.9994,0.148365,31.705,-1691.4398418471,-1702.110632392,-1712.186544405,-1568.851566134
c1c(c(=O)[nH]cn1)C=O,5.046,70.25,-0.2477,-0.0858,0.1619,1056.3634,0.091154,25.91,-1435.7543971981,-1442.832698718,-1449.943630706,-1345.8480452231
CC1C2NC2CC2CN12,2.2952,81.67,-0.2102,0.0689,0.2791,1033.8916,0.185617,31.682,-1964.513560886,-1978.313111305,-1990.168011333,-1821.441508886
CNC(C)C(OC)C#N,3.9508,80.48,-0.225,0.0222,0.2472,1405.0575,0.180223,38.435,-1933.5152437951,-1945.2684873651,-1957.123387393,-1793.096927356
CCC1OC2CCCC12,1.5608,84.88,-0.2391,0.0828,0.3219,1250.0921,0.207852,33.58,-2171.0468530741,-2186.121501781,-2199.16176631,-2015.877055063
CC1C2CCOC1C2C,1.3936,84.49,-0.2309,0.0856,0.3166,1117.0948,0.207516,34.444,-2159.7447884751,-2174.7679814441,-2187.808873482,-2004.1752672311
NC(=O)NC1CC2OC12,1.9441,69.63,-0.2402,0.0554,0.2957,1331.2272,0.136452,31.391,-1637.154038257,-1646.990869341,-1656.473785349,-1521.775840954
CC1CC2NC12CO,1.6377,71.34,-0.2311,0.0633,0.2944,954.7158,0.165536,31.191,-1746.850769074,-1758.558831996,-1769.228367523,-1620.1366216861
NC1(CCC2CC12)C#N,2.9104,78.65,-0.2646,0.0306,0.2952,1065.0426,0.161642,32.275,-1872.459245604,-1884.2005665031,-1894.869474521,-1743.198039185
CC1(CC1O)OC1CC1,0.9932,79.77,-0.2354,0.0796,0.3151,1386.8347,0.179682,36.832,-1958.4474313831,-1971.001376437,-1982.8562764651,-1817.329442409
C#CC12NC1C1COC21,2.8354,76.92,-0.2265,0.0192,0.2457,1049.946,0.124259,28.974,-1601.217852845,-1610.878981409,-1619.768901412,-1491.4985317041
CC1(CN1)C1=CC=CN1,1.944,83.0,-0.1905,0.0475,0.238,1189.1407,0.161432,31.926,-1876.4564779341,-1888.2310568101,-1898.899337319,-1747.407997066
C1CC12CC(=O)C(=O)O2,5.2672,67.15,-0.2561,-0.084,0.1722,1108.2837,0.111611,28.62,-1582.5971507791,-1591.104917801,-1599.401841799,-1480.9337901801
CC(C)(C)COC,0.9723,71.53,-0.2516,0.0782,0.3298,977.2869,0.191792,34.198,-1866.000295467,-1878.723667951,-1890.579822997,-1729.158780328
CC1(O)C=CC2CC12,1.1429,72.34,-0.2328,0.0128,0.2455,838.8866,0.153685,30.055,-1760.6214540791,-1771.898418318,-1781.97495784,-1639.997281536
CC1C=CC2CC2C1O,1.4978,83.32,-0.2388,0.0092,0.248,1106.8839,0.183878,33.666,-2037.6026716611,-2051.0470519861,-2062.901952014,-1895.2886505331
C1C=C2C3NC3C3C2N13,2.0018,76.27,-0.2168,-0.0215,0.1953,839.5117,0.139084,25.943,-1665.067521104,-1676.394686063,-1685.877602071,-1547.645526988
O=C(CC#N)C1CO1,4.7746,59.04,-0.2767,-0.0584,0.2183,926.7953,0.09387,26.438,-1347.386697291,-1354.0753157221,-1361.18624771,-1260.991258171
CCC1(CCC1O)C#N,2.8924,79.34,-0.2731,0.0295,0.3026,1202.5094,0.170277,35.628,-1933.151288575,-1944.9145722891,-1956.176476312,-1798.350432704
N=C1OC2(CNC12)C#N,2.8054,68.76,-0.2618,-0.0187,0.2431,1027.6965,0.101711,27.699,-1431.436507769,-1439.242719729,-1446.946647722,-1334.812671949
CC#CCC1CC1C,0.1426,84.47,-0.2382,0.0649,0.303,1583.9331,0.175175,34.18,-1920.843954558,-1932.45789113,-1943.720422662,-1790.4927650061
c1[nH]nc(n1)OC(=O)N,1.8391,59.44,-0.2626,0.0036,0.2662,1152.8464,0.091113,27.411,-1328.636100862,-1335.303383987,-1342.413688466,-1239.14829739
CCC12OC1C1C(C)C21,1.8617,81.81,-0.2223,0.0624,0.2847,1229.1147,0.180725,34.639,-1991.8403228181,-2004.7488104571,-2016.603710485,-1850.842815572
CCC1=C(C(=O)NC1)C,4.1965,83.62,-0.2364,-0.0132,0.2232,1326.954,0.170343,35.153,-1970.1291389271,-1981.6207112441,-1992.882615267,-1836.9045856641
CC1OC2(C)CC1C2,1.3411,74.88,-0.2325,0.093,0.3255,905.0254,0.177633,30.358,-1885.6388171311,-1898.699161948,-1909.961065971,-1751.651840433
CC12CC1C1CCC21C,0.3173,88.72,-0.2246,0.0874,0.312,1092.9442,0.205922,35.289,-2190.308869338,-2205.3628102481,-2218.403702286,-2034.8071190661
CN1CC2C(N)C12C#N,4.4503,78.58,-0.2156,0.0052,0.2209,1095.9868,0.147771,33.258,-1724.12490313,-1734.52272726,-1744.598639273,-1601.780100909
N#CC12CC1OCCC2,3.8779,76.35,-0.2652,0.0308,0.296,1105.1103,0.149611,30.183,-1805.718015873,-1816.8374753531,-1826.913387366,-1683.061341679
CN1C(=N)NN=NC1=N,2.6603,73.42,-0.2479,-0.0723,0.1757,1018.754,0.114377,29.394,-1406.797994393,-1415.027147419,-1423.324071417,-1303.725876089
NC1=C(NN=C1)C1CO1,3.1971,72.71,-0.2038,0.0135,0.2173,1160.1066,0.126322,29.76,-1568.888589165,-1577.999392336,-1586.889312339,-1459.635507211
CCCCCCOC=O,4.3205,85.39,-0.2761,0.0104,0.2865,2803.5423,0.203473,38.21,-2134.4994738961,-2147.8842408661,-2160.9251329041,-1982.496713808
Cn1ccc2c1COC2,2.9387,79.61,-0.1964,0.0406,0.237,1112.7361,0.149649,29.628,-1814.840114206,-1825.71861023,-1835.794522243,-1693.00045673
CC1=CCC2NC12CO,2.6139,80.79,-0.22,0.0265,0.2465,1165.5546,0.17109,34.038,-1916.4827670081,-1928.646401464,-1939.908305487,-1781.129075708
O=C1CC2CC1OC=N2,2.2834,67.71,-0.2479,-0.0382,0.2097,891.0645,0.127196,26.33,-1648.1059528341,-1658.188767446,-1667.078687449,-1537.8017933051
C#CCCC1C2CC1C2,0.7756,89.72,-0.2575,0.0591,0.3167,1645.8092,0.182708,33.454,-2036.3382410261,-2049.5667582551,-2061.421658283,-1895.356421505
CNC(CN)C#N,4.7523,61.69,-0.2349,0.0324,0.2673,892.4219,0.137404,28.838,-1448.706810467,-1457.739175013,-1466.630350034,-1344.100432658
CC1OC1C1CC1C#N,5.1411,77.9,-0.2703,0.0238,0.2942,1379.5292,0.146547,32.634,-1791.0449729261,-1801.386321246,-1811.46160575,-1669.911263075
OC1CN2C3C4OC13C24,1.0865,66.93,-0.2277,0.0396,0.2673,875.2855,0.124745,26.903,-1529.147189177,-1539.2965197431,-1548.186439746,-1418.572573269
CC12CC1C1(CN1)CO2,2.1414,78.98,-0.2243,0.0775,0.3018,1129.032,0.171578,32.424,-1903.738686727,-1916.3967982751,-1927.658074789,-1767.8089421651
CC1N2C3CCC2C13O,1.6317,78.75,-0.2361,0.0722,0.3083,1044.456,0.172137,31.963,-1895.205819345,-1907.963077315,-1919.224981338,-1759.016286057
C1CN=C2C1=C(CO2)N,5.5145,80.09,-0.1996,0.0039,0.2036,1098.6868,0.139204,29.216,-1706.702743254,-1717.0717019701,-1726.554617978,-1590.24585798
CC1(CO)COC=NC1,2.844,74.65,-0.2447,0.0281,0.2727,1161.6693,0.17141,34.063,-1880.6187451311,-1892.688253237,-1903.95015726,-1745.133276941
OC12CC(O)(C1)C2,1.2552,57.1,-0.251,0.0715,0.3224,680.1462,0.124842,25.692,-1403.6711170461,-1412.9651528451,-1421.263331861,-1304.406095845
c1c(c(=O)ocn1)CO,1.731,66.73,-0.2563,-0.0629,0.1934,1113.201,0.101399,28.067,-1481.1935789061,-1488.7192943431,-1496.4232223361,-1385.172779235
CN1CC2OCC1C2=O,2.8042,71.71,-0.2156,-0.0225,0.1931,982.9301,0.148822,29.542,-1744.003133232,-1755.185971121,-1765.261255625,-1621.010114214
CC1OC(C#C)C2CC12,1.6997,81.27,-0.2558,0.0382,0.294,1175.8426,0.158632,32.911,-1888.431232181,-1900.020695902,-1910.68960392,-1759.795024726
FC1=CC=C(F)C(=N)N1,3.5108,67.25,-0.2024,-0.0304,0.1719,1099.1302,0.089178,27.502,-1372.364065527,-1379.4511521731,-1386.562084161,-1282.388060053
CN1CC23CC12COC3,1.6175,78.5,-0.2157,0.0668,0.2825,1046.9279,0.172456,30.927,-1888.6251324621,-1901.5518178621,-1912.813721885,-1752.290644595
CC(=N)OC(C)(C)CO,3.2207,79.63,-0.2565,0.037,0.2936,1433.1867,0.190117,40.82,-2006.4186119061,-2018.807522093,-2031.254790617,-1859.558915582
CC(=O)OC1(C)CC1O,2.5923,72.36,-0.2413,0.0079,0.2492,1202.9837,0.1551,36.678,-1821.7684410751,-1832.212073362,-1842.88098138,-1694.335795882
CC1(CN1)C(=O)C(N)=N,5.1409,74.43,-0.2375,-0.0366,0.2009,1152.1102,0.146554,34.901,-1694.3408159541,-1704.306286383,-1714.382198396,-1573.387828695
CN1C2C3NC3C12C,2.1048,72.11,-0.198,0.0679,0.2659,835.1267,0.152736,29.918,-1644.746897157,-1655.919694902,-1665.995606915,-1523.956434729
O=CNC1CCC1C#N,2.5696,74.66,-0.2639,0.012,0.2759,1272.7651,0.136846,31.018,-1709.79887266,-1719.470668877,-1728.953584885,-1594.9095048681
CCOCCOC=NC,3.3092,84.05,-0.24,0.0368,0.2768,1769.9402,0.191093,37.971,-1992.8179818401,-2005.3838495651,-2017.8317455981,-1846.792244977
c1cnnc(n1)N=CN,2.7709,80.12,-0.2178,-0.054,0.1638,1263.3309,0.102598,27.857,-1418.018482822,-1425.554865912,-1433.258793905,-1321.513873712
CC12CC3C1OCC23C,1.5867,81.81,-0.2309,0.0824,0.3134,994.4514,0.182983,32.7,-2020.0612850751,-2033.6311672001,-2045.486067228,-1877.4918677841
O=CC1CC2CC1C2=O,3.4542,72.81,-0.2478,-0.0348,0.213,1093.6889,0.136505,28.774,-1743.5550918061,-1753.9014601981,-1763.384376206,-1627.874435165
C#CC1CC2CC12C#N,4.2037,80.52,-0.2728,0.0086,0.2814,1124.9863,0.12407,30.79,-1698.3324007031,-1707.4739518151,-1716.363244309,-1589.6277616151
CC1CC2CC(CO)C12,1.2701,85.22,-0.2572,0.0731,0.3303,1289.9871,0.206195,35.686,-2141.8582719391,-2156.4691914951,-2169.509456024,-1987.3486133961
CCCc1c(cn[nH]1)C,2.7019,85.73,-0.221,0.0293,0.2503,1499.1214,0.183331,35.028,-2015.4905095191,-2027.9810761641,-2039.835976192,-1875.1951848441
CC12COC3CC1C2C3,1.5073,81.0,-0.2286,0.0867,0.3153,985.7778,0.185539,30.705,-2048.35880343,-2062.360411747,-2074.214684266,-1905.422920883
N=C1NCCN1C=O,6.3959,64.95,-0.2377,-0.0019,0.2358,896.3309,0.121198,26.231,-1449.207562649,-1458.003983811,-1466.301535318,-1348.162298415
CCCCC1(CN1)C#C,1.8939,89.14,-0.2428,0.044,0.2869,1706.8974,0.192149,38.276,-2069.019537255,-2082.0353289331,-2094.483224966,-1922.2652624431
CC#CC1NC1C(C)C,1.154,92.58,-0.2316,0.0445,0.2761,1633.4921,0.191897,38.76,-2078.223839267,-2090.9108162291,-2103.358712262,-1932.4070629011
O=C1OC=NC2CCC12,2.5591,69.44,-0.2707,-0.0306,0.2402,980.3079,0.126557,26.906,-1646.281784171,-1656.098534967,-1664.987827461,-1536.475239279
OC1CCC2C3CC1C23,1.3741,80.81,-0.2458,0.0784,0.3242,1043.7832,0.185919,31.101,-2027.292698791,-2041.2754818381,-2053.130381866,-1884.4158020901
CC(C)C1COCCO1,0.2138,82.08,-0.2321,0.0844,0.3164,1345.2561,0.206209,35.878,-2115.686754076,-2130.222372552,-2143.26326459,-1960.806237714
CC(O)CNCC#N,5.4128,69.45,-0.2413,0.0262,0.2675,1441.6413,0.152724,33.024,-1663.318026012,-1673.395820552,-1683.472360074,-1544.533709857
COC(C)C1C(C)C1O,1.2357,82.53,-0.2403,0.0702,0.3105,1384.382,0.202739,39.854,-2095.8060139381,-2109.2616894251,-2122.302581463,-1942.6988380101
CC1=NOC(F)=NC1=N,0.753,64.5,-0.2746,-0.0672,0.2074,1079.5259,0.088349,27.424,-1317.7657624551,-1324.6081205911,-1331.71842507,-1227.851880372
COc1nc(c(o1)N)O,1.5152,65.47,-0.1967,0.0331,0.2297,1242.2696,0.112552,31.522,-1476.5230294191,-1484.388854734,-1492.685778732,-1373.79290352
CC12N=CNC1CC2=O,5.005,73.57,-0.2235,-0.0232,0.2003,975.803,0.136035,30.573,-1703.031815604,-1713.1027075451,-1722.585623553,-1586.960220856
CC1=CC(O)C(O)CC1,3.048,81.12,-0.2478,0.0071,0.2549,1285.149,0.183134,35.5,-2001.861014039,-2014.827860015,-2026.682760043,-1859.880827699
CCC1(CC1)C,0.1151,63.52,-0.2627,0.0859,0.3486,658.7763,0.165551,27.138,-1639.536062421,-1650.983709108,-1661.061503648,-1523.674683188
O=C1CC2(CN2)C11CN1,1.8073,74.69,-0.2392,-0.0355,0.2037,1062.5462,0.135977,30.37,-1655.897104578,-1665.99246937,-1675.475385378,-1539.8964183471
CC(C)CCCC#N,4.2074,79.95,-0.3128,0.0378,0.3506,1699.6614,0.187412,35.062,-1973.9600813721,-1986.3954272251,-1998.250954762,-1835.970224763
C1CC12C(=CCO2)CO,2.2416,79.17,-0.2062,0.0248,0.231,1205.2961,0.158081,33.084,-1848.788978615,-1860.0766105071,-1870.745518525,-1720.7357270211
Cc1cnc(cn1)C#N,4.8761,80.14,-0.2723,-0.0823,0.1899,1242.3167,0.102293,27.456,-1545.606750247,-1553.212786836,-1560.916714829,-1449.826286523
OC1CC2C(C3CC3)C12,1.7404,81.39,-0.2518,0.0707,0.3226,1174.5122,0.183543,33.163,-2004.758850601,-2018.1561677511,-2030.011067779,-1862.9995474291
OCC1COC(=O)N1,5.2817,57.18,-0.2599,0.0475,0.3074,944.7529,0.120293,26.9,-1451.9083613851,-1460.547905297,-1468.844829295,-1351.225169844
CC1NC(C)(C=O)C1=O,4.141,74.41,-0.2428,-0.0511,0.1917,1190.7488,0.144303,34.542,-1755.857405751,-1765.7601252801,-1775.836037293,-1634.6170193701
CN1C=CC2CC2C1=O,2.9463,79.28,-0.206,0.0009,0.2069,1062.1189,0.149552,30.408,-1825.272451331,-1836.2682915381,-1846.344203551,-1702.9408267991
CC12COC1C=CCC2,2.0307,82.71,-0.2397,0.0126,0.2523,1070.2799,0.184194,32.202,-2039.033392181,-2052.62586463,-2064.480764658,-1896.691133148
CC1=CC(CCC1)C=O,3.308,87.09,-0.2369,-0.0215,0.2155,1408.372,0.182635,34.047,-2062.6063952751,-2075.5406107831,-2087.395510811,-1921.6220657181
Cn1cc2c(n1)CC=C2,1.7023,84.17,-0.201,0.0014,0.2025,1146.2061,0.13868,28.38,-1758.551301888,-1768.9968167021,-1778.47973271,-1642.52363277
CCC12NC1C1(C)CC21,1.7802,86.26,-0.1985,0.0837,0.2823,1226.5561,0.193301,35.668,-2057.128869214,-2070.9729727721,-2083.420868805,-1908.80080183
C1OC11CC=CCC=C1,2.004,83.28,-0.2386,0.014,0.2526,1145.0838,0.160261,30.957,-1904.8650653821,-1916.7726761661,-1927.440956675,-1776.247055688
CN1CC11CC(O)C1=O,2.9207,74.79,-0.2331,-0.0378,0.1953,1222.8835,0.145164,33.516,-1727.035289872,-1737.2103483071,-1747.285632811,-1605.529467184
CC12COC1(CO)C2O,1.0155,71.57,-0.226,0.0503,0.2763,1118.0503,0.157681,34.546,-1777.2755429391,-1788.414455198,-1799.083363216,-1648.602939962
C#CCC(C#C)(C#C)O,1.6415,78.81,-0.2618,0.0037,0.2655,1195.7356,0.10645,36.924,-1585.1172269231,-1592.1139522731,-1600.410876271,-1484.378187081
CC1CC2=NC(N)=CN12,2.7827,80.99,-0.1788,0.0359,0.2146,1247.9259,0.149488,31.54,-1759.30933276,-1770.1307254651,-1780.206009969,-1636.5905351751
CC(O)C1=C(C)N=NN1,4.3371,73.82,-0.2415,0.0036,0.2451,1207.7119,0.147775,33.046,-1707.869909994,-1718.1729802651,-1728.248892278,-1585.9311060961
CC(=O)C(=N)NC1CC1,2.1675,78.85,-0.2347,-0.0489,0.1858,1492.1322,0.158114,34.741,-1823.39055184,-1834.1987668561,-1844.8676748741,-1695.8844880941
OC1CN(CC#C)C1=O,2.3433,72.41,-0.2477,0.0125,0.2601,1277.6823,0.122341,32.58,-1607.2268790291,-1615.604751688,-1624.494671691,-1499.538804521
OC1=C(NC=N1)C1CN1,1.8429,72.19,-0.2001,0.0196,0.2196,1120.6191,0.127083,29.311,-1583.297450823,-1592.6297646711,-1601.519684674,-1473.9000417991
ON=C1CC2(CO2)C1O,2.2425,69.81,-0.255,-0.0117,0.2434,1213.5186,0.121852,32.041,-1517.765430935,-1526.57251975,-1535.462439753,-1408.762097563
C1CCOCCC(=O)C1,1.8101,78.44,-0.2374,-0.0153,0.222,1134.3623,0.184298,32.803,-2001.9156073221,-2015.291589166,-2027.146489194,-1859.6806523281
CC(C)CNC=O,3.6758,65.32,-0.2497,0.0333,0.283,981.46,0.159125,30.198,-1649.665312699,-1660.23821184,-1670.315378871,-1532.873337619
CC1NC1C(=NO)C#C,1.1399,80.83,-0.2319,-0.0347,0.1972,1266.3793,0.133488,34.791,-1623.533955412,-1632.692449267,-1642.175365275,-1508.6816106511
CCN=C1OCC1C#N,3.7556,77.14,-0.2713,-0.0008,0.2706,1424.901,0.135469,31.649,-1692.840441935,-1702.228604084,-1711.711520092,-1578.510184662
c1c([nH]c(nc1=O)F)N,8.2058,64.21,-0.2337,-0.013,0.2207,1096.8109,0.090385,28.243,-1361.880900173,-1368.748986178,-1375.859918166,-1271.7291921791
CC#CC(C#CC)C#N,4.343,86.22,-0.2636,0.0189,0.2825,1749.333,0.120701,35.272,-1699.3903808771,-1706.753571483,-1715.643491486,-1595.0864624061
CN1CC1C#CC1CC1,1.7323,92.55,-0.219,0.0361,0.2552,1769.3459,0.170081,34.571,-1931.689192605,-1943.4882443321,-1954.750148355,-1798.39059328
O=C1OC2C=CC(=O)C12,4.9156,63.87,-0.267,-0.0823,0.1848,944.0426,0.090391,24.902,-1466.8330354411,-1474.247681785,-1481.358613773,-1376.871462674
CC1(OCC11CC1)C#N,4.341,75.88,-0.2723,0.007,0.2793,1067.353,0.146268,32.773,-1789.0858898281,-1799.579722835,-1809.655634848,-1667.1684212361
O=CC1=C2CC3C(C1)C23,3.9052,83.41,-0.2288,-0.0808,0.148,1030.8065,0.136271,27.986,-1734.509549571,-1745.2192456741,-1754.701534173,-1618.331278293
CC1COC1C1(O)CC1,1.1865,77.74,-0.2416,0.0663,0.3078,1154.0707,0.181183,35.395,-1964.8059800801,-1977.585828374,-1989.440100893,-1823.4263198531
CC1=CC2(CO2)C2NC12,3.2343,79.44,-0.2282,0.0034,0.2316,1124.9271,0.147852,30.661,-1775.7663837941,-1786.8563503511,-1796.932262364,-1653.0450761731
CNC(=O)OC=NC,1.9084,68.35,-0.2564,0.0102,0.2667,1445.2163,0.128759,31.003,-1515.187623963,-1523.530983627,-1532.421531139,-1409.491263021
CC(C)OCC1(C)CO1,1.2427,82.56,-0.242,0.0848,0.3268,1478.3151,0.202245,39.304,-2101.6487502371,-2115.324053874,-2128.364318403,-1948.271745439
COC12C3CC1OCC23,0.9983,74.17,-0.2233,0.0893,0.3126,1014.1816,0.160117,30.129,-1832.7316508141,-1844.7415455651,-1855.410453583,-1703.5212726241
CC12CN=CN1C=NC2,1.1269,75.99,-0.2311,0.0058,0.2369,953.343,0.150555,28.783,-1769.100983196,-1780.475838839,-1790.551123343,-1645.779149462
C#CC1CCCC1,0.8513,69.64,-0.2539,0.0599,0.3138,845.963,0.149373,26.623,-1656.045196702,-1666.608683208,-1676.092854234,-1545.871559045
COc1cnc([nH]1)O,2.4017,59.91,-0.1971,0.053,0.2502,997.5556,0.107776,27.267,-1378.293398068,-1385.950262886,-1393.654818388,-1284.4393869741
COC1C=CC2OC12C,2.6695,76.53,-0.2453,-0.0069,0.2384,1139.9673,0.157603,32.946,-1845.0270621601,-1856.3636397541,-1867.032547772,-1716.562792171
OC12CC3C(OCC1)C23,1.5789,73.77,-0.2316,0.0744,0.306,960.0322,0.161156,30.193,-1840.648931867,-1852.995171442,-1863.66407946,-1710.6698551521
CC#CC(=O)NC,3.9779,65.82,-0.2485,-0.0131,0.2354,1103.556,0.111591,28.038,-1380.904463017,-1387.839064976,-1395.544247987,-1291.823912886
CC12CCC=CC1N2,1.6455,76.16,-0.2191,0.0088,0.2279,886.7376,0.167732,29.118,-1826.843106358,-1839.182443334,-1849.851978861,-1699.361515463
Cc1nc(n(n1)C)O,1.8818,63.71,-0.23,0.0336,0.2636,938.5634,0.119609,28.052,-1454.79176524,-1463.099356891,-1471.396280889,-1354.307494052
[NH3+]CC(OC=N)C([O-])=O,2.8487,64.28,-0.257,0.0116,0.2686,1041.6503,0.137537,31.586,-1609.6377686071,-1619.376708287,-1628.859624295,-1493.6031968901
COC1(CCCC1)C#C,0.8713,84.2,-0.2541,0.043,0.2971,1187.509,0.181442,35.951,-2020.5588997121,-2033.144847725,-2044.999120244,-1879.85381166
CC1CCC(C)C1C#C,0.6213,90.44,-0.2562,0.0489,0.3051,1244.6944,0.205264,37.808,-2211.5262036461,-2225.7618728201,-2238.802764858,-2057.38238285
N=C1NC=CO1,3.2823,44.74,-0.1947,0.0288,0.2235,443.1895,0.074595,18.338,-1000.069250917,-1005.788995452,-1011.122821952,-935.416371138
Cc1[nH]c(c(n1)O)CO,1.9425,73.52,-0.1949,0.0226,0.2175,1290.4277,0.135986,33.364,-1667.497235952,-1676.702792982,-1686.185081481,-1553.276165245
OCC1OCOC1C=O,2.648,64.67,-0.2595,-0.0417,0.2177,1193.654,0.134638,31.149,-1630.1911983931,-1639.709254905,-1649.192170913,-1515.4267048921
N=C1N2CC3C2C13C#N,5.0459,72.83,-0.2684,-0.0087,0.2597,968.2571,0.102308,26.434,-1463.283844537,-1471.426401321,-1479.130329314,-1366.454813274
CCn1c(=O)cncn1,1.852,74.52,-0.2471,-0.0806,0.1665,1089.4958,0.125859,28.808,-1598.499483857,-1607.789127093,-1616.679047096,-1489.048109059
CN=C1OC=C(N)C=C1,3.8405,85.11,-0.1877,-0.0389,0.1488,1313.7463,0.136413,32.055,-1702.969692213,-1712.674746407,-1722.157662415,-1587.35931658
C#CC1C2CCC3C2N13,1.8871,79.77,-0.2261,0.0305,0.2566,956.3394,0.149392,29.319,-1806.9404034051,-1818.4407608481,-1828.516672861,-1683.9567970221
OC1=NC(F)=NOC1=N,2.049,58.43,-0.2602,-0.0881,0.1721,1020.2302,0.065349,25.508,-1134.578315103,-1140.024465714,-1145.949405692,-1057.4499288951
CC1CC1C#CCC#N,3.9931,86.37,-0.2495,0.0195,0.2689,1729.463,0.146344,34.182,-1838.288870518,-1848.1790398671,-1858.25495188,-1718.9385412451
CC([NH3+])C[N-]C(=O)C#N,6.8572,76.6,-0.2676,-0.0404,0.2271,1682.4197,0.147264,35.324,-1725.854945443,-1735.5487044751,-1745.6246164881,-1604.9885544261
CC1C2C3C(C#C)N2C13,1.9025,83.42,-0.2333,0.029,0.2623,1215.4086,0.146631,31.018,-1768.0110000631,-1779.0614335531,-1789.137345566,-1645.583366654
OC1CC2OC=NC2C1,2.746,70.71,-0.2466,0.0238,0.2705,1111.9242,0.150442,28.973,-1766.4635628691,-1777.7995129541,-1787.875424967,-1643.5088219
N#CC1CC2CN(C2)C1,4.0394,79.24,-0.2254,0.0325,0.2579,1132.7736,0.163114,29.313,-1858.100584666,-1870.3583454721,-1881.02725349,-1728.5500965981
OC12CN(C1)CC2C#N,4.2359,71.81,-0.2486,0.0271,0.2757,1006.8239,0.137983,29.582,-1673.952421035,-1684.363422854,-1693.846338862,-1557.394506812
CC(O)C(CO)OC=O,3.5584,69.53,-0.2726,0.0129,0.2855,1367.9957,0.156011,36.847,-1770.0133812821,-1780.323981661,-1790.9928896791,-1642.608973994
OC1COCCC1=O,2.2012,60.9,-0.2627,-0.0324,0.2303,879.9704,0.131526,27.152,-1549.2287321951,-1558.982732091,-1567.873279603,-1441.598388515
OC1C(=O)CC=C1C#C,2.3832,77.29,-0.2444,-0.0372,0.2072,1161.2744,0.110577,31.339,-1606.8403334851,-1614.893156482,-1623.189452971,-1504.9253417771
CC12C3CN3C3C1CC23,1.5115,81.64,-0.2277,0.0905,0.3182,948.8946,0.173291,29.423,-1932.619788452,-1946.0905241551,-1957.352428178,-1795.864869555
COC1C2CC1C=CC2,0.8353,83.55,-0.2262,0.0205,0.2467,1163.6809,0.184267,31.875,-2029.4425446251,-2043.0776876861,-2054.932587714,-1887.1009131011
N=C1CN=C(N1)C#N,2.5729,64.29,-0.258,-0.0701,0.1879,950.015,0.085342,24.631,-1259.831621539,-1266.19393529,-1272.712498782,-1178.484492324
c1c[nH]c2c1CCCO2,0.8781,78.01,-0.174,0.0622,0.2363,1068.0609,0.151573,29.069,-1830.0735226901,-1841.561957462,-1851.637869475,-1706.876563247
CNC1=NOC(=N)N=C1,5.6807,75.16,-0.2281,-0.0835,0.1446,1246.4872,0.112654,29.857,-1445.785128563,-1453.911997622,-1462.20892162,-1343.216272477
CC12C3CC1C1C3OC21,1.7275,77.11,-0.2338,0.0818,0.3156,885.1447,0.161569,27.847,-1880.463750408,-1893.2624239721,-1903.93133199,-1750.3052061191
CC12CC1C=CC1OC21,1.8785,79.93,-0.2357,0.002,0.2377,1003.1945,0.160619,30.629,-1904.9780170021,-1917.1692618541,-1927.838169872,-1775.4419616411
CC12CC(=O)C=C1CO2,2.9091,75.88,-0.2423,-0.0531,0.1892,1062.6963,0.13554,30.056,-1733.7772465681,-1744.0426662991,-1753.5255823071,-1617.747067414
CC1CN2C(C=O)C12C,2.5229,80.82,-0.2384,-0.0362,0.2022,1103.4283,0.169306,34.425,-1905.894807651,-1917.8199886871,-1929.08189271,-1770.9446046381
CC1OC(=N)C1(O)CO,2.0094,69.39,-0.2614,0.0131,0.2745,1120.3056,0.146522,34.054,-1698.894648767,-1709.156930953,-1719.232842966,-1576.652758022
O=C1C=CC2NC12,3.8469,55.62,-0.2364,-0.0593,0.1771,590.1178,0.091966,20.341,-1245.103985309,-1252.448350645,-1258.967541646,-1165.373319278
N#CC1OC2CCC1O2,3.1501,66.92,-0.2792,0.0075,0.2867,955.5462,0.127055,26.688,-1636.704114304,-1646.626914121,-1655.516206615,-1526.686726388
CC(=O)c1c(cc[nH]1)O,4.8072,76.93,-0.2094,-0.0356,0.1737,1126.7553,0.124669,30.8,-1670.8211511251,-1679.8152376221,-1688.705157625,-1561.937671972
C#CC(=O)COCC=O,4.4225,70.85,-0.2618,-0.0675,0.1943,1883.836,0.106887,32.907,-1535.7316411141,-1542.762879459,-1551.0598034571,-1435.969632785
NC(=O)C1CCCCO1,3.3029,75.52,-0.2392,0.0384,0.2776,1285.2985,0.172691,33.368,-1908.5171677621,-1920.795008856,-1932.056912879,-1773.319726203
CC1=C(COC1)C#N,3.4976,70.92,-0.2517,-0.0441,0.2075,962.9764,0.118861,27.286,-1543.369680662,-1551.772026172,-1560.069577679,-1443.519193564
CCC1=CC=CC=CC1,0.6306,95.06,-0.2072,-0.0263,0.1809,1259.8773,0.184132,33.409,-2108.729561793,-2122.0063972151,-2133.860669734,-1967.2143596221
OC1(CC=CC1)C#N,3.3762,66.09,-0.2608,0.0085,0.2693,869.3266,0.119073,27.684,-1538.8164753581,-1547.5457530571,-1555.843304564,-1438.2041923341
CC1=CCC(=O)C1(C)C,2.6322,84.27,-0.2353,-0.0139,0.2214,1144.9487,0.180401,36.625,-2069.916875125,-2082.4676826341,-2094.322582662,-1928.8183389301
N=C1OC2C(OC12)C=O,3.2932,64.59,-0.2639,-0.0484,0.2155,1140.2493,0.09979,26.873,-1424.8118952561,-1432.569789023,-1440.273717016,-1328.71265696
O=C1C2CC1N=CO2,2.7489,57.58,-0.234,-0.0363,0.1977,687.7051,0.097348,22.482,-1345.4564796071,-1353.361837989,-1360.473397486,-1256.9162147251
C(CO)NC(C#N)C#N,5.5165,70.76,-0.2723,-0.0165,0.2558,1479.1606,0.12351,33.319,-1572.83248323,-1580.9304868751,-1589.820406878,-1465.137506123
CCC1(CC=O)NC1C,1.4278,83.71,-0.2434,-0.0296,0.2138,1447.7513,0.191361,38.009,-2045.1810978541,-2058.080172858,-2070.528068891,-1898.3546595071
C#CC1(CC1)CO,1.3442,63.4,-0.2512,0.0419,0.2931,758.8998,0.123562,27.969,-1454.989430575,-1463.582538821,-1471.880717837,-1357.066651125
COCC1(CC1C)C#C,1.1032,87.25,-0.2361,0.0518,0.2878,1385.8871,0.179346,38.239,-2003.4247664671,-2015.5005496631,-2027.354822182,-1863.034060424
C1CC1N=c2onno2,1.6601,68.54,-0.2517,-0.0678,0.1839,1342.6634,0.099517,27.149,-1343.373777236,-1351.090255409,-1358.7941834021,-1247.120171726
C1COc2c1[nH]nc2N,2.6739,71.87,-0.1865,0.0313,0.2177,1066.4717,0.12771,29.145,-1577.819924762,-1587.203066839,-1596.092986842,-1467.832657278
CC1C2OC1(C#N)C2C,4.5879,77.62,-0.2622,-0.0057,0.2564,1119.8412,0.146287,32.704,-1768.6014860321,-1779.1549323941,-1789.230844407,-1646.483842069
c1c(oc(=O)[nH]1)C(=O)N,0.9374,63.52,-0.233,-0.034,0.199,1180.7718,0.090039,28.802,-1395.98789685,-1402.544110882,-1409.654415361,-1306.3482362
NC1=NNN=NC1=N,3.2007,63.56,-0.2201,-0.0475,0.1727,769.1761,0.086197,24.899,-1119.242622652,-1125.674589902,-1132.193153394,-1037.057141413
CC1(C)OC(C#N)C1O,4.3989,72.43,-0.2766,0.0006,0.2772,1147.281,0.144716,35.083,-1749.2710712871,-1759.17755587,-1769.252840374,-1628.126693783
OCC1=CC2CC2CC1,1.41,84.95,-0.2111,0.0311,0.2422,1307.5333,0.184091,33.409,-2038.5872332821,-2051.853401051,-2063.708301079,-1896.831067655
c1cc(nc(c1N)O)N,2.2335,78.89,-0.1742,0.0017,0.1759,1154.3423,0.126963,32.008,-1625.578379734,-1634.737501098,-1643.627421101,-1515.536518967
CC1(OCCO1)C1CN1,2.5433,73.89,-0.2397,0.0799,0.3196,1081.0331,0.171391,32.669,-1860.5328095501,-1872.8759115801,-1884.137815603,-1725.046086342
COC1CC(O)C2OC12,2.1391,70.98,-0.2545,0.0739,0.3285,1245.0936,0.158828,32.4,-1793.9465745421,-1805.394848738,-1816.063756756,-1665.278364128
O=CC1OCCC2NC12,3.4243,71.78,-0.2427,-0.024,0.2188,1124.9627,0.148494,29.866,-1738.5369023331,-1749.5170548151,-1759.592339319,-1616.29375657
c1c(cnc(=O)cn1)N,5.8045,78.32,-0.2242,-0.0748,0.1494,1059.016,0.10188,28.694,-1466.455902532,-1474.135357674,-1481.839285667,-1369.812613933
CC1OCC2OC2C1O,2.8226,70.69,-0.2488,0.0707,0.3195,1052.4701,0.159753,31.796,-1801.4346394391,-1813.2230235131,-1823.891931531,-1671.9826702841
C1OC11CCC=C1,1.954,62.9,-0.2399,0.012,0.2519,688.1449,0.125993,23.232,-1483.046612983,-1492.516351302,-1500.813902809,-1384.557192906
CC1OC(C)C(O1)C#N,3.3866,73.0,-0.2844,0.0089,0.2933,1245.9765,0.146635,32.712,-1765.6992569071,-1776.011112304,-1786.087024317,-1644.1400959541
O=C1C2CC=CCC1N2,1.7651,77.09,-0.2405,-0.0164,0.2242,975.2698,0.150019,29.121,-1803.024119736,-1814.4209381941,-1824.496850207,-1680.017923029
OC1CC1N1C=NN=N1,5.7971,66.93,-0.2748,-0.0129,0.2619,1101.2952,0.11362,27.469,-1436.0085383431,-1444.680712723,-1452.977636721,-1332.79146546
OCC1C2CC2C2CN12,2.6466,76.81,-0.2287,0.0746,0.3033,1095.0111,0.173078,31.369,-1896.3183928021,-1909.2118202251,-1920.473096739,-1760.254361314
OC1C2NC2C11CC1,2.5706,68.2,-0.2343,0.0742,0.3085,832.2874,0.143018,27.886,-1608.535235294,-1619.250578978,-1628.734122495,-1494.1955653861
CC#CCCC1(CC1)O,1.2968,88.5,-0.2406,0.0574,0.2979,2041.4621,0.179607,38.23,-2015.9529836521,-2027.8492992741,-2039.704199302,-1876.9233446301
OC1CC(C1)OCC#C,2.2497,78.76,-0.2537,0.0322,0.2859,1689.3039,0.156553,35.088,-1819.5583543771,-1830.4675983421,-1841.13650636,-1692.061703266
CC1CN(C=O)C=C1C,4.1979,87.32,-0.2034,0.0026,0.206,1384.2268,0.17073,34.162,-1957.349918142,-1969.238703656,-1980.5006076791,-1822.805085943
CC12NC1C(O)C2C=O,4.6675,72.55,-0.2304,-0.0302,0.2002,1065.3932,0.146268,32.699,-1726.9581062651,-1737.495864902,-1747.571776915,-1604.662249746
OC12CC(C1)C1(CC1)C2,1.3355,82.22,-0.2514,0.0777,0.3291,1114.7385,0.184008,32.592,-2025.058766751,-2038.8708673501,-2050.725767378,-1882.272231346
CC(=O)C(C)(C)C(=O)N,2.0714,75.57,-0.2442,-0.0328,0.2115,1168.2506,0.168029,38.477,-1916.0271954741,-1927.2445463581,-1938.505822872,-1782.0044507631
CC1CCC1(O)C(C)=O,2.7803,78.58,-0.2382,-0.01,0.2281,1181.0359,0.179614,37.444,-1996.84658962,-2009.2003593031,-2021.055259331,-1855.9639165211
CN(CC=O)C(=O)N,4.2698,63.07,-0.2395,-0.0288,0.2108,1126.1477,0.128749,31.263,-1513.53288273,-1521.984173942,-1530.874093945,-1407.855347058
Cc1cc(ncc1O)C,3.4745,83.39,-0.2198,-0.0145,0.2054,1243.1472,0.147526,32.956,-1848.555545267,-1858.9483493251,-1869.024261338,-1726.931123378
CC1CC2C(CC=O)C12,2.7159,82.87,-0.2445,-0.0194,0.2251,1246.5597,0.181885,33.949,-2025.102064872,-2038.1065613881,-2049.961461416,-1883.8805369131
CC[NH2+]C1(CC1)C([O-])=O,5.3076,75.64,-0.2423,0.0216,0.2639,1344.4412,0.170388,35.085,-1889.6887602171,-1901.4827918721,-1912.7446958951,-1755.1577332161
N#CC12NCC3C1OC23,5.1324,69.2,-0.2462,0.0109,0.2572,938.3212,0.114429,26.478,-1522.335578982,-1531.490307783,-1539.787231781,-1418.652266912
CC1CC23CC12OCO3,1.2457,73.71,-0.2247,0.0722,0.2969,1019.1793,0.159347,30.779,-1826.2218724481,-1838.2524749961,-1848.921383014,-1696.7040148481
O=CC1C2CCC1OC2,2.2894,74.22,-0.245,-0.0301,0.2149,1000.3517,0.16149,29.053,-1873.5592688811,-1885.7649464401,-1896.433854458,-1744.261039431
CC1=NCCC(=O)O1,2.0808,63.22,-0.2702,-0.0205,0.2497,903.8771,0.119217,26.633,-1513.444403961,-1522.2075671461,-1530.505118653,-1412.6783812321
CC1NC1C#CCC=O,3.5361,83.95,-0.2408,-0.0287,0.2121,1851.177,0.144989,34.302,-1773.0486423151,-1782.769384234,-1792.845296247,-1653.865857945
[NH3+]CC(C1CC1)C([O-])=O,5.9843,75.07,-0.245,0.0287,0.2737,1332.084,0.171567,34.406,-1888.6891383801,-1900.6551075011,-1911.917011524,-1753.8751048201
CCCC(C)(C)COC,0.9291,93.7,-0.2512,0.0781,0.3293,1885.8281,0.249064,43.834,-2417.285149728,-2433.6813323891,-2449.093580938,-2238.014613554
OCC1NC(=O)C1C#C,3.9641,72.13,-0.2462,0.0228,0.269,1221.2348,0.122451,33.137,-1610.836938306,-1619.275051829,-1628.164971832,-1502.742237966
N=C1CC(C#C)N1C=O,4.3631,75.36,-0.2609,-0.0304,0.2305,1177.4622,0.111397,30.684,-1552.862636814,-1560.832628623,-1569.129552621,-1450.926937309
CCC1(CC)C2CC1O2,1.8626,85.03,-0.2333,0.0833,0.3166,1225.0312,0.204715,36.251,-2120.7934223181,-2135.3246482311,-2148.365540269,-1966.3057265901
ON=C1CC(O)C1O,2.1986,61.51,-0.257,-0.0152,0.2418,1011.8116,0.116971,30.097,-1382.12622304,-1390.295135202,-1398.592686709,-1281.914918267
C1C=C(CO1)CC=O,2.8419,68.43,-0.2367,-0.0347,0.2021,1123.6124,0.129403,27.292,-1591.706071423,-1600.916021016,-1609.806568528,-1486.090031633
CCC(C)CC#CC#C,1.3517,102.15,-0.2394,-0.0091,0.2304,2142.1158,0.179294,39.376,-2065.7809633061,-2077.6038603751,-2089.458760403,-1926.325245673
C#Cc1[nH]nc(n1)N,1.8177,67.2,-0.2165,-0.03,0.1865,955.7881,0.08562,26.021,-1238.773674517,-1245.09080762,-1251.609371112,-1157.143538743
CC1OC2(CO)COC12,1.6595,71.17,-0.2508,0.0495,0.3003,1155.062,0.158295,32.599,-1783.1364769991,-1794.5508657091,-1805.219146218,-1654.451951351
CC1C=C2CNC2C1=O,3.0777,79.42,-0.2236,-0.0169,0.2066,1123.6526,0.148041,30.722,-1787.6124986961,-1798.549980566,-1808.625892579,-1665.259538858
C(=O)c1c(onc1O)N,6.1377,64.82,-0.2408,-0.0523,0.1885,1061.7381,0.08941,28.654,-1350.5932682811,-1357.325184833,-1364.4361168211,-1260.422107508
CCC(=O)NCC(C)C,3.3626,87.66,-0.2408,0.0371,0.2779,1881.018,0.215398,40.869,-2209.891542701,-2223.976609715,-2237.610497758,-2050.9284527851
CC(=N)OCC#N,1.9312,56.66,-0.2876,-0.0022,0.2855,957.2002,0.100521,25.531,-1272.047966751,-1278.836986622,-1285.949173628,-1187.459753551
C(C1CO1)C1=CN=NO1,4.7748,67.36,-0.2693,-0.0362,0.2331,1312.3409,0.112133,27.411,-1484.1849143091,-1492.6776211151,-1500.974545113,-1382.0145264381
OC1CCC2COC12,2.6983,65.96,-0.2453,0.0633,0.3085,832.1933,0.156336,27.001,-1708.5181267911,-1720.2500350551,-1730.326574577,-1587.5017611231
OCC12C3CCC1CN23,1.8819,77.26,-0.2276,0.0767,0.3043,1074.2294,0.173441,30.785,-1903.2479746891,-1916.1614824001,-1927.423386423,-1767.2843446411
OC(C#N)C(=O)NC=O,3.0477,61.49,-0.2879,-0.0668,0.2211,1274.5202,0.087372,30.261,-1366.60792547,-1372.573653533,-1379.684585521,-1278.181239717
C1C2C1C1OCC2CO1,2.2137,72.45,-0.2466,0.0812,0.3278,872.3845,0.163628,27.396,-1856.1741320361,-1869.0412040811,-1879.7094845901,-1725.7125009001
C#CCCC(=N)NC=O,4.1755,77.62,-0.2541,-0.0251,0.229,1816.9253,0.134371,34.058,-1690.528698779,-1699.5378454921,-1709.0207615,-1576.5253736951
NC(=O)C1(N)CNC1=O,0.9659,65.74,-0.2351,0.0061,0.2412,1031.2382,0.125028,32.869,-1556.155804046,-1564.701221608,-1573.591141611,-1447.199533849
CCC1(C)COCC1C,1.6456,87.65,-0.2387,0.0737,0.3124,1267.9591,0.228651,39.05,-2298.657083314,-2314.4081867231,-2328.635070771,-2131.114062841
CC1(CC1)C#CC1CN1,1.9402,92.22,-0.2272,0.038,0.2651,1769.2966,0.170426,34.984,-1937.0625521721,-1948.8402685931,-1960.102172616,-1803.5593849131
CCC(C)C1=CN=NO1,4.1854,78.19,-0.2664,-0.0323,0.2341,1384.0255,0.158227,33.071,-1810.342757203,-1821.467236755,-1832.136144773,-1682.2713078481
CCC1=CCCOC1=O,4.38,79.0,-0.2603,-0.0409,0.2194,1228.0618,0.160098,32.114,-1897.3826480661,-1908.8635527301,-1919.532460748,-1768.8775899921
NC1=CC(=O)N2CCC12,6.1767,76.53,-0.2208,-0.006,0.2149,1048.8542,0.138677,29.674,-1708.3894874461,-1718.74087591,-1728.223791918,-1591.909384339
CC1=CNC(=O)C=CC1,3.8006,82.71,-0.2141,-0.0306,0.1835,1213.8027,0.149152,31.621,-1832.451154291,-1843.248701654,-1853.324613667,-1710.190438276
CC1C2OC3C1(C)C23C,1.9493,82.33,-0.22,0.0817,0.3017,1099.7111,0.180963,34.807,-2006.595569444,-2019.5693180191,-2031.424218047,-1864.739002377
CC1(O)CC(=O)C1C#N,5.5693,70.12,-0.265,-0.0452,0.2198,1108.4946,0.121324,33.162,-1638.0940467391,-1646.6426018461,-1655.53189434,-1529.5720127701
CC(OCC(N)=O)C=O,1.338,69.07,-0.2445,-0.0388,0.2057,1530.9199,0.143912,35.956,-1719.3853276531,-1728.8287105941,-1738.9039950981,-1599.318383102
COC1(C)CCC(O)C1,2.207,81.71,-0.2454,0.0767,0.3221,1330.127,0.204629,37.974,-2115.4119051341,-2129.6061587141,-2142.647050752,-1961.0942643451
N=C1CC(=O)NCCO1,5.3647,71.03,-0.2508,0.0027,0.2535,1110.9723,0.137962,30.231,-1663.200681829,-1673.222000559,-1682.704289058,-1547.339302596
CN1C2C=CC3CC2C13,1.0328,82.97,-0.1993,0.0155,0.2147,962.9157,0.173387,29.606,-1941.963397462,-1955.391462553,-1966.653366576,-1805.245501596
FC1=C(F)C=NC(=N)O1,2.4825,59.7,-0.2421,-0.0798,0.1623,1036.3489,0.06407,25.624,-1180.022516883,-1185.4027790491,-1191.327719027,-1103.3923728211
CCC12CCC1(CO)O2,2.1616,79.05,-0.2491,0.0723,0.3214,1343.2131,0.180895,35.821,-1968.5095381981,-1981.0948587021,-1992.9497587301,-1827.5678792531
OC12C3CC1C=CCC23,1.2025,78.88,-0.2258,0.0214,0.2473,962.9233,0.161315,30.323,-1899.348006254,-1911.628357384,-1922.297265402,-1769.71343198
C1C2CC3=C(C=CO3)N12,1.1695,74.13,-0.2026,0.0164,0.219,965.4729,0.127613,25.814,-1669.8623173731,-1680.1377772481,-1689.027697251,-1559.4941519261
c1c(n2cnoc2n1)O,4.7967,61.27,-0.2153,-0.0266,0.1886,925.0066,0.079405,24.656,-1267.4433057091,-1273.976929417,-1280.4948654,-1183.293093791
C#CCn1ccnn1,4.3251,64.82,-0.261,-0.0044,0.2566,958.1682,0.096138,24.834,-1325.539343947,-1332.7305970871,-1339.842156584,-1238.339438289
c1cnnn2c1ncc2,0.7777,75.3,-0.2408,-0.0779,0.1629,896.9801,0.093233,22.841,-1402.082891767,-1410.052883576,-1417.163815564,-1310.788489884
CC1(O)CC=CC(O)C1,1.8347,79.82,-0.2423,0.0248,0.2671,1200.4565,0.181621,36.617,-1996.8108216071,-2009.612005207,-2021.466905235,-1854.84130292
OCC1C2OC1C21CO1,2.8937,69.3,-0.2457,0.0702,0.3159,1233.2182,0.134328,30.5,-1610.7898751311,-1620.840059275,-1630.322975283,-1494.984344199
OCC1C(OC1=O)C#C,3.3919,68.3,-0.2801,-0.0063,0.2739,1252.848,0.110886,31.128,-1547.6518020781,-1555.551512879,-1563.848436877,-1445.879882422
ON=C1C(O)CC1C#N,4.0419,69.55,-0.2747,-0.0304,0.2442,1197.5096,0.111274,31.673,-1481.417599619,-1489.255814538,-1497.552738536,-1379.276077162
CC1C(CO)C1C1CO1,3.4783,78.98,-0.2447,0.064,0.3087,1251.159,0.182053,35.112,-1960.0337741351,-1972.786639542,-1984.64153957,-1818.9628483361
CC1C(=O)C2CC1(O)C2,3.4052,75.09,-0.2354,-0.0071,0.2283,1034.1112,0.159446,32.402,-1870.3414027291,-1882.1103340241,-1892.779242042,-1741.0419182611
OC1C(OC1C#N)C#N,3.2178,64.11,-0.3126,-0.0437,0.2689,1200.8134,0.088088,29.11,-1378.5726395731,-1384.827021776,-1391.937326255,-1290.029237146
CCOC(=N)C1CN1,1.3011,70.5,-0.2507,0.0188,0.2695,1142.0949,0.154199,30.55,-1654.41492832,-1665.033635618,-1675.11017514,-1534.839950825
N=C1OCC11CC2OC12,3.8843,69.64,-0.2575,0.0169,0.2743,1014.267,0.124455,27.946,-1591.353411365,-1600.983791988,-1609.873084482,-1481.706881268
CC(=O)N1CC1(C)C=O,4.33,75.02,-0.2532,-0.035,0.2182,1285.4601,0.143717,34.785,-1761.764775477,-1771.506852702,-1781.582764715,-1640.850693776
CC1N(C)C1(C)C#C,1.7578,79.29,-0.22,0.0488,0.2687,1023.756,0.161779,35.26,-1788.322838884,-1799.1473691341,-1809.816277152,-1662.602665752
O=C1OC2CC3NC1C23,5.1748,66.87,-0.2353,0.0024,0.2377,895.4762,0.127335,25.714,-1623.134232179,-1633.403416964,-1642.292709458,-1512.608561973
CC1(O)C2C=CC1C=C2,1.4178,78.48,-0.2156,0.0004,0.2161,919.6047,0.159569,32.105,-1903.6087923641,-1915.707793393,-1926.376701411,-1773.922134843
C1OC2C3COC1C2O3,1.1017,65.58,-0.2363,0.0668,0.3031,823.3293,0.139286,25.375,-1669.0076501151,-1680.292771971,-1689.7756879791,-1551.5982061791
CC12CCC1(C)O2,1.8352,64.63,-0.237,0.0953,0.3324,712.6813,0.14687,27.702,-1601.650834055,-1612.1609822961,-1621.645153322,-1489.9291316951
COC(CC=O)CC#C,2.6648,79.08,-0.2424,-0.0229,0.2195,1585.5138,0.154345,36.959,-1837.8765971051,-1847.9625492621,-1858.63145728,-1712.0786128571
CC(C)N=c1[nH]nn[nH]1,1.2625,76.91,-0.214,-0.0179,0.1961,1393.7541,0.147014,33.52,-1638.213900958,-1648.328718529,-1658.404630542,-1516.239956556
CCOc1c([nH]nn1)N,3.5349,72.48,-0.2051,0.0089,0.214,1366.0784,0.136598,32.204,-1583.988965741,-1593.35202753,-1602.834943538,-1468.7400352921
C(=O)C(C=O)N=CN,3.5342,63.76,-0.2376,-0.0419,0.1956,1119.0381,0.104035,29.638,-1371.110302545,-1378.101380314,-1385.805935816,-1278.025617485
CC#CC(O)CCC#N,4.7216,82.58,-0.2642,0.0239,0.2881,1996.2756,0.144912,36.316,-1796.1089705561,-1805.3358628921,-1815.411147396,-1677.274453681
CCC12C(O)C1CC2=O,2.8745,76.3,-0.2354,-0.0068,0.2286,1137.5866,0.157771,34.007,-1857.9744553571,-1869.132820395,-1879.801100904,-1729.800722035
CC12C(O)C1CCC2=O,2.3553,75.34,-0.2349,-0.009,0.2259,1040.8865,0.158935,33.207,-1877.1266575461,-1888.5385362201,-1899.207444238,-1748.400716304
CC12NC3C1C=CC23O,1.9889,75.54,-0.2229,-0.0025,0.2205,916.7234,0.147746,31.172,-1755.662877961,-1766.885876426,-1776.961788439,-1632.451485811
c1c(cn[nH]1)OC(=O)N,4.4998,64.65,-0.2257,0.0213,0.247,1247.211,0.10273,28.805,-1434.890317305,-1442.339476644,-1450.043404637,-1339.333246785
CC1=CC(=N)C=NC=N1,1.0833,85.13,-0.2401,-0.0785,0.1616,1110.2828,0.125308,29.492,-1636.381574678,-1645.648000081,-1654.537920084,-1526.9258073171
C1C2OCCC3CN3C12,1.3849,78.16,-0.211,0.0843,0.2954,983.4938,0.173527,30.189,-1891.7243994131,-1904.93534639,-1916.196622904,-1755.0510566861
C1CC2OCC3C1C3O2,1.994,72.26,-0.2295,0.0702,0.2997,883.5148,0.163595,27.573,-1859.157937331,-1871.8505618741,-1882.519469892,-1729.0903818471
N#CC12CC1C1(CC1)N2,4.9468,79.38,-0.2399,0.0086,0.2485,1177.8728,0.136578,30.28,-1710.190438276,-1720.4571130251,-1729.940029033,-1594.125746127
CCC1(C)OCC11CC1,1.5819,85.4,-0.2376,0.0816,0.3191,1238.9632,0.203975,37.422,-2150.3340360021,-2164.6029631531,-2177.643227682,-1995.9818822181
O=C1OC23CC(OC2)C13,3.5602,65.63,-0.2648,-0.0147,0.2501,930.9666,0.113264,25.925,-1502.0488405211,-1511.3742517701,-1519.6711757681,-1398.2883448441
CC12CCC1C1OCC21,1.7246,80.87,-0.239,0.0669,0.3059,1022.6406,0.183565,31.498,-2006.1688633241,-2019.9376658021,-2031.79256583,-1863.7224377971
CC1C2CN2C2COC12,0.7321,76.95,-0.2281,0.0723,0.3004,982.1064,0.173359,30.015,-1901.38992054,-1914.5148987841,-1925.776802807,-1764.923028274
COCC(N)(CN)C#N,3.3255,75.58,-0.2435,0.0277,0.2711,1333.0027,0.170038,38.283,-1816.7803720341,-1827.7448367911,-1839.0067408141,-1682.5806697851
CC12NC3C(O)C1C23O,2.0997,71.5,-0.2196,0.0647,0.2844,1034.7498,0.147591,32.271,-1704.192707254,-1715.0812434221,-1725.157155435,-1581.239848812
CC1(CC#C)CC(=O)N1,3.6193,78.26,-0.2483,0.0322,0.2806,1283.3717,0.145217,34.938,-1799.6443562621,-1809.7949418461,-1819.870853859,-1678.3198836751
C#Cc1c(onn1)C#N,2.3661,70.73,-0.2829,-0.1056,0.1773,1052.7065,0.05301,25.779,-1168.598088029,-1172.966805687,-1178.2987496601,-1098.7061356091
COC1C2CC(=O)C1N2,3.7417,71.84,-0.2277,-0.0104,0.2173,1054.9103,0.148338,30.149,-1733.7464986271,-1744.7536339961,-1754.829546009,-1611.2253663771
CC1(C)CC11COC1=N,2.597,81.39,-0.2534,0.0256,0.279,1161.9484,0.170022,34.575,-1923.5660886001,-1935.6506569221,-1946.912560945,-1788.2368701511
OC1C2CC1(NC2)C#N,3.5722,72.67,-0.2438,0.0124,0.2563,1015.9517,0.138222,29.923,-1677.334694545,-1687.6986331891,-1697.181549197,-1560.79058552
N=COC12CN(C1)CC2,2.7239,77.23,-0.2351,0.0172,0.2523,1227.1499,0.16126,30.143,-1788.3222113751,-1800.290690532,-1810.95959855,-1659.186506756
C#Cc1c([nH]nn1)N,5.604,66.12,-0.2167,0.0028,0.2195,860.6454,0.084703,26.42,-1219.120092637,-1225.34309939,-1231.861035373,-1137.626126316
CC12C3CC1C(O)C2C3,1.8353,81.59,-0.2462,0.0649,0.3111,1038.4299,0.183127,32.955,-2015.355595084,-2028.8915917231,-2040.746491751,-1872.8633614001
CC(C)C1OC1C(N)=O,3.995,76.59,-0.2513,0.0074,0.2588,1351.5174,0.168488,37.169,-1887.8350986311,-1899.110807852,-1910.372711875,-1753.885772473
CC1NC(=O)NCC=C1,3.3462,78.24,-0.2324,0.0106,0.243,1192.3891,0.161967,32.197,-1842.383994252,-1853.947102595,-1864.616010613,-1713.498665724
C#Cc1c(c[nH]c1O)N,1.4971,77.98,-0.1738,0.0313,0.2051,1128.9114,0.112202,34.002,-1565.267862235,-1572.954219976,-1581.251143974,-1462.913614227
C1C2C=C3COC3C12,1.4272,69.88,-0.2316,0.0,0.2316,763.1323,0.132757,24.264,-1603.2578846041,-1613.7454425211,-1622.635990033,-1495.1945597141
Cc1ccc(c(c1)O)O,2.1632,80.07,-0.202,0.0085,0.2105,1221.2511,0.135981,32.614,-1785.6665932871,-1795.3415270491,-1804.8244430571,-1670.831818778
C1CC12CC(C2)OC=O,4.0533,78.95,-0.2751,0.0101,0.2852,1629.4396,0.158233,32.154,-1860.030174841,-1871.443308533,-1882.112216551,-1732.1683134921
CC1C2CC3(CCC13)O2,1.5025,82.18,-0.2329,0.0871,0.32,1043.8826,0.184261,31.262,-2009.4526179211,-2023.4316359141,-2035.286535942,-1866.5085777571
CC12NC1C1(CN1)C2O,3.9289,76.42,-0.225,0.0688,0.2937,1103.9722,0.159191,33.246,-1767.362155757,-1778.8493355111,-1789.518243529,-1638.178132945
O=C1NCC2C=CCC12,3.5487,76.1,-0.2372,0.0172,0.2544,1002.2975,0.151424,28.367,-1841.418257901,-1852.9041826371,-1862.98009465,-1718.505560035
CC(=O)N(CC=O)C=N,5.2763,73.94,-0.2473,-0.031,0.2162,1329.0545,0.133766,33.439,-1664.357180916,-1673.438491164,-1682.920779663,-1549.761487336
O=CC1CC2CCC12,2.9929,71.75,-0.2404,-0.0249,0.2155,985.542,0.154324,27.618,-1749.8715974001,-1761.23578539,-1771.312324912,-1630.209396154
CC1C2OC(=N)C12CO,2.5136,73.47,-0.2609,0.0122,0.2731,1120.1764,0.146827,32.766,-1730.5443202,-1741.000502667,-1751.07641468,-1608.53147024
OCC1COC(CO)=N1,2.7236,69.54,-0.2583,0.0078,0.2661,1351.7233,0.147692,32.547,-1704.6991070171,-1714.919973609,-1724.995885622,-1583.193911838
CCC(C)C(C=O)C#N,3.4265,80.65,-0.2753,-0.0526,0.2227,1444.7871,0.167951,37.043,-1945.0582718501,-1956.1287856281,-1967.390689651,-1812.0144411791
OC1CNC(=O)C=CC1,3.5262,75.58,-0.2403,-0.0276,0.2127,1230.6842,0.149401,31.922,-1773.329138838,-1784.062052774,-1794.137964787,-1651.0056719231
C1CN(C1=O)CC=O,2.9788,64.4,-0.2495,-0.0381,0.2115,1102.4931,0.117699,27.201,-1491.429505714,-1499.7565501441,-1508.054101651,-1391.92791362
CC12NC1C1C(O)C21,3.7107,67.68,-0.2116,0.0674,0.279,839.1147,0.142309,28.203,-1596.091104315,-1606.8409609941,-1616.324504511,-1481.561926689
Cc1cc([nH]c1)OC,1.0938,72.07,-0.177,0.0662,0.2432,1093.7528,0.142311,30.315,-1670.149088986,-1680.032983245,-1689.516526762,-1556.910697373
CCC1(C)COCC1=O,1.6914,77.87,-0.238,-0.0238,0.2143,1145.2322,0.181282,35.465,-2005.3123135391,-2017.995525447,-2029.850425475,-1863.841036998
CCC(O)C(C)COC,0.4389,86.79,-0.2481,0.0727,0.3208,1887.7801,0.225793,42.29,-2235.0477510021,-2249.809900227,-2264.0367842751,-2068.968081517
CCC(O)C(C=O)C#N,2.1675,73.23,-0.2757,-0.052,0.2237,1357.0683,0.144385,35.658,-1763.7941395831,-1773.2883507531,-1783.364262766,-1643.523882116
CCC(=O)C(C)C1CO1,2.4102,79.01,-0.2433,-0.0161,0.2272,1509.1416,0.179481,36.76,-1989.118816285,-2001.217817314,-2013.072717342,-1849.426527759
OC1CC23OCC2OC13,2.064,67.66,-0.2307,0.0457,0.2763,976.1526,0.135901,28.887,-1636.871031698,-1647.382434957,-1656.865350965,-1520.3401003621
CC1COCCOC1C,0.1441,81.98,-0.2373,0.082,0.3193,1232.202,0.20666,35.689,-2112.0221015161,-2126.6938894451,-2139.734153974,-1956.889326536
OC1COC2=CNN=C12,2.3852,67.12,-0.2163,0.0045,0.2207,998.4932,0.115319,27.624,-1511.7262843191,-1520.520195445,-1528.817119443,-1408.29334834
N=C1NC(=O)OCCO1,4.7086,65.45,-0.257,0.0025,0.2595,1074.0284,0.11465,28.031,-1491.255685721,-1499.73395982,-1508.030256309,-1388.529952385
Cc1cc(c(o1)N)C#N,4.8051,77.81,-0.2042,-0.0001,0.2041,1237.0875,0.113126,31.183,-1602.2394374971,-1610.2282545761,-1618.5245510651,-1499.8738943271
N=C1OCC2OC12C#N,5.4483,64.71,-0.2887,-0.0368,0.2519,977.9128,0.089842,26.509,-1385.341579156,-1392.3972903521,-1399.50822234,-1295.296547692
CC1=C(N)OC(=N)N1,3.087,66.24,-0.1841,0.0387,0.2228,944.0152,0.119235,29.684,-1446.788515454,-1455.024571079,-1463.322122586,-1346.052613157
CCC1(CN1C)CC,1.1328,82.56,-0.2186,0.0873,0.3059,1150.3087,0.20997,36.778,-2065.000969619,-2079.1111369931,-2092.15265654,-1913.4876665511
CC12CC1C(C)(C)C2,0.2618,82.29,-0.2415,0.0876,0.3291,1014.9057,0.1992,34.456,-2058.049424917,-2072.1451595841,-2084.593683126,-1911.607649587
OC1COC2C3NC2C13,1.1963,70.35,-0.2383,0.0659,0.3042,957.9625,0.150439,28.277,-1701.7008690151,-1713.349946091,-1723.425858104,-1578.146229442
OC12C3CC1(O)COC23,2.5918,66.72,-0.2311,0.0532,0.2843,906.0248,0.135729,30.67,-1657.1056869121,-1667.381146787,-1676.864062795,-1540.5490277071
Cn1ccnc1,3.9054,51.11,-0.2216,0.0324,0.2541,488.8221,0.098859,18.783,-1186.507822398,-1193.795084415,-1200.314902925,-1109.181770855
OC1C2COCC12O,1.0183,59.41,-0.2334,0.063,0.2964,793.2714,0.131144,27.873,-1519.1635209871,-1528.920658428,-1537.81120594,-1411.2507982571
c1[nH]c2nncn2n1,5.3603,56.27,-0.24,-0.0172,0.2228,676.2929,0.076398,19.943,-1126.603303222,-1133.120611696,-1139.046179183,-1050.280011061
Cc1cncoc1=NC,0.3727,81.65,-0.2249,-0.0474,0.1775,1162.1,0.135948,31.045,-1713.661190555,-1723.3279667,-1732.810882708,-1598.419162705
CCC1=C(C)CC(O)C1,1.8333,89.31,-0.2251,0.0279,0.2531,1400.4395,0.204985,37.827,-2181.8757758871,-2195.9878257881,-2209.028717826,-2027.8913423771
CCC(CC)CCCO,1.3219,93.35,-0.2614,0.0808,0.3422,2111.9923,0.250017,43.424,-2419.432485526,-2435.7452094901,-2451.158085548,-2240.9494731471
CCOc1c(cco1)N,0.6236,76.37,-0.1822,0.0329,0.2151,1360.1333,0.147361,33.307,-1758.9761254811,-1769.2164448521,-1779.292356865,-1637.6152573721
c1cc([nH]c1CCO)O,1.788,75.98,-0.1772,0.058,0.2352,1578.3497,0.147544,34.209,-1767.6068842671,-1777.7104066761,-1787.786318689,-1646.3188072021
CN1CC2(CN2)C1CO,3.1947,79.89,-0.219,0.0671,0.2862,1263.7307,0.182484,34.947,-1899.644818011,-1912.4485116471,-1924.302784166,-1757.961443428
C1CC2=C(C1)CCC2,0.0533,81.05,-0.2125,0.0413,0.2538,978.3556,0.180545,27.941,-1963.028247083,-1976.3038274871,-1987.566359019,-1829.5024895001
CC12C3C4C=C1CN2C34,1.1552,81.23,-0.1939,-0.0129,0.1809,844.6634,0.148469,28.801,-1783.5889109881,-1795.3233292881,-1805.398613792,-1660.079452063
CC(CO)C1(CO)CO1,1.8297,73.88,-0.2649,0.0671,0.332,1384.5424,0.180394,37.685,-1917.0274448201,-1929.233122379,-1941.088022407,-1776.115906307
c1c[nH]c2c1[nH]nc2N,2.2248,74.36,-0.185,0.0207,0.2056,1016.3608,0.116778,28.91,-1532.705165207,-1541.310196124,-1549.607120122,-1429.093389163
Cn1cc([nH]c1=O)N,4.5378,64.77,-0.1753,0.0527,0.228,941.2173,0.120164,29.14,-1460.987161597,-1469.29349823,-1477.591049737,-1360.147720315
OC1C2N3CCC3C12O,2.3779,71.28,-0.205,0.0516,0.2566,979.9127,0.147367,31.626,-1691.2139386071,-1702.1645981661,-1712.240510179,-1568.249157494
COC(C)C1(C)CC1C,1.1665,89.86,-0.2429,0.0823,0.3252,1358.7977,0.22604,41.455,-2279.653600758,-2294.8248858511,-2309.051769899,-2113.0681590191
CCC(C=O)C(C)O,3.0779,71.72,-0.2437,-0.0149,0.2288,1177.6921,0.173683,35.531,-1846.18795381,-1857.6261878621,-1868.888719394,-1714.607474127
Cc1cnc(nc1)NC,0.2245,85.68,-0.207,-0.0227,0.1843,1355.0953,0.148974,32.004,-1798.488484684,-1808.7664545951,-1818.842366608,-1677.239940686
C1CC1(C(=O)N2CC2)O,2.1349,74.46,-0.2424,-0.0003,0.2421,1171.8242,0.146392,32.972,-1738.0731731821,-1748.5262181041,-1758.602130117,-1616.121191595
OC12CC1C1C3CN1C23,1.2672,74.48,-0.2225,0.0792,0.3017,940.8445,0.149795,28.159,-1741.4993723221,-1753.3843927821,-1763.460304795,-1617.716946982
CC1CC2(OC12)C1CN1,2.0202,79.5,-0.2394,0.0757,0.315,1294.2651,0.171041,32.519,-1888.311377962,-1900.7636665581,-1912.025570581,-1752.876110492
NC1(CO)COC1C#N,5.9571,68.83,-0.256,-0.0014,0.2546,1191.6375,0.134969,33.537,-1619.392396012,-1628.562185029,-1638.044473528,-1504.500518184
C1CC1C(=O)C2COC2,3.3971,76.78,-0.2487,-0.0205,0.2283,1375.8311,0.158992,31.398,-1849.7007491921,-1861.051759493,-1871.720667511,-1722.3867032
CC1(C)CC1(CO)C=O,2.959,80.2,-0.2468,-0.0234,0.2234,1253.97,0.179555,38.123,-1987.0913347061,-1999.2913646841,-2011.1462647121,-1846.000956128
CC(C)C1CNC1=O,3.4605,72.23,-0.2445,0.0362,0.2807,1054.8408,0.164996,31.96,-1797.0088184621,-1808.4006168481,-1819.070152375,-1670.7715779141
OCC(O)CC1CO1,1.6538,64.28,-0.2567,0.0603,0.317,1232.2374,0.151883,32.256,-1637.956622268,-1648.269732683,-1658.346272205,-1518.829686199
CN=C1OCOCC=C1,2.6108,81.77,-0.2365,-0.0312,0.2052,1242.0766,0.148228,30.943,-1751.940494573,-1762.59747992,-1772.673391933,-1630.018633418
C1C2CC3CC12COC3,1.1658,81.13,-0.2377,0.0842,0.3219,950.791,0.186637,29.563,-2026.2868018641,-2040.6467178201,-2052.501617848,-1882.9110355081
OC1C(OC11CC1)C=O,3.615,70.93,-0.2392,-0.0295,0.2097,1187.6763,0.132881,32.166,-1660.2369568221,-1669.783878748,-1679.266794756,-1545.3224886701
Cc1nc(nn1C)CO,4.9136,75.21,-0.246,0.0063,0.2523,1329.5048,0.147799,32.937,-1724.51395871,-1734.483194193,-1744.559106206,-1603.624977369
CC1CC2CC1(C2)C#N,4.2411,83.01,-0.2984,0.0288,0.3272,1086.9506,0.173293,31.694,-1989.0548103671,-2001.8465813321,-2013.108485355,-1853.2292322991
OC1C2C1C1(O)COC21,1.13,67.28,-0.2356,0.054,0.2897,1044.7942,0.134786,30.989,-1633.9418196861,-1644.18653162,-1653.669447628,-1517.4635991061
CC1(C)C=CC(=O)C1O,3.0773,77.74,-0.2488,-0.0543,0.1945,1097.6003,0.15808,34.39,-1886.3529223731,-1897.6154539051,-1908.284361923,-1757.654591527
CC(C)(C)CCCC#N,4.2372,90.44,-0.3109,0.0372,0.3481,1940.229,0.215152,40.9,-2250.5685586081,-2264.8920790421,-2278.525967085,-2090.798492118
CC1OC11C2CC1N2C,2.7556,81.16,-0.2147,0.0944,0.309,1237.3923,0.169402,33.172,-1859.8161942721,-1872.257187706,-1883.519091729,-1724.091645153
CC1(CC1)C1OC2CC12,1.4716,81.5,-0.2331,0.0842,0.3173,1155.286,0.182184,33.449,-2001.9802407491,-2015.3543400661,-2027.209240094,-1859.9868767201
OCC1COC11CC1O,2.5829,72.02,-0.2253,0.0629,0.2882,1264.6043,0.157324,34.41,-1775.9427138231,-1786.945456629,-1797.6137371381,-1647.863106851
C(=O)n1c(nc(n1)O)N,6.06,64.36,-0.2371,-0.044,0.1931,1118.1209,0.090581,28.498,-1318.343698244,-1325.029806639,-1332.140738627,-1228.004992568
CC(CC(O)C=O)C#N,3.393,73.64,-0.2852,-0.049,0.2362,1497.2279,0.145073,34.963,-1767.9915472841,-1777.7411546171,-1787.8170666301,-1647.250658067
CC(O)C1CCC1(C)O,2.5829,81.62,-0.2545,0.0669,0.3213,1280.7777,0.203656,39.656,-2110.4420338541,-2124.382773798,-2137.423665836,-1955.9800659951
CC12CC(O1)C1CC2C1,1.4342,80.72,-0.234,0.0829,0.3169,954.8854,0.185656,30.102,-2008.44295594,-2022.7922042431,-2034.647104271,-1865.0540118951
CC(C=O)C1=NON=N1,2.3581,64.18,-0.2743,-0.084,0.1904,1200.1514,0.098543,28.352,-1372.585576204,-1379.781221907,-1387.4851499,-1277.8091268801
CC(=O)c1c[nH]c(n1)O,4.0594,70.1,-0.2212,-0.0282,0.1929,1257.3022,0.112955,30.351,-1558.5541434441,-1566.675364922,-1574.97228892,-1456.046155731
CC(=NC)N(C=N)C=N,1.9251,85.05,-0.2339,-0.012,0.2219,1345.9185,0.158116,35.726,-1770.703013673,-1781.174883865,-1791.843164374,-1642.863115139
Cc1c[nH]c2c1nc[nH]2,4.8282,77.29,-0.1848,0.0364,0.2212,1046.0348,0.126821,29.636,-1657.677347611,-1666.865961898,-1675.755881901,-1548.3439445051
CC1C2CC1C1CC1O2,1.3894,80.86,-0.2285,0.0869,0.3153,1037.5904,0.184735,31.266,-2018.7667340081,-2032.7570471631,-2044.611947191,-1875.7806507411
OC1CCCC=CC1=O,3.9337,79.22,-0.2543,-0.0597,0.1947,1191.8338,0.160829,31.633,-1883.1582740541,-1894.9366179841,-1905.605526002,-1754.234039968
N#CC1C=CC2CC1C2,4.202,80.04,-0.2577,-0.0065,0.2511,1045.2369,0.150886,28.642,-1859.27151646,-1870.812661988,-1880.888574001,-1736.400861697
OC1CCC1C1CO1,2.1828,66.7,-0.2529,0.0773,0.3303,905.6326,0.154071,29.05,-1687.1759181921,-1698.339930811,-1708.416470333,-1567.093285916
C[NH+]=C(N)C#CC([O-])=O,15.7709,91.79,-0.2015,-0.0767,0.1249,1859.7209,0.10994,34.729,-1496.752664561,-1503.3810421281,-1511.677966126,-1397.183301495
CC#CC(N)C(O)C#N,3.2443,78.66,-0.2507,0.0031,0.2538,1584.0816,0.133372,36.665,-1670.942887871,-1679.277462409,-1688.7603784171,-1558.237251399
O=CNC12CC(C1)OC2,4.4192,72.95,-0.2389,0.0205,0.2594,1112.2488,0.149251,29.638,-1749.475639221,-1760.656594583,-1770.732506596,-1627.775288743
CC(=O)C1COC1CO,3.276,71.62,-0.2521,-0.0284,0.2237,1270.2108,0.157417,34.033,-1805.8058671331,-1816.632907419,-1827.301815437,-1678.4560531281
CC(CC#C)C(O)C=O,1.7707,78.57,-0.2634,-0.0426,0.2208,1524.1808,0.155218,37.055,-1848.4080806521,-1858.8460653581,-1869.514973376,-1721.1881610101
CCC12NC1C1(C)OC21,3.3791,79.41,-0.2134,0.0636,0.277,1254.6399,0.168692,34.359,-1870.292457027,-1882.4510714111,-1893.712975434,-1735.025361969
C1CC(C1)(CO)NC=O,3.1855,75.34,-0.2494,0.0207,0.2701,1195.3341,0.170528,34.982,-1882.0055400211,-1893.832829653,-1905.094733676,-1747.113695345
CC12COC1C2CC#N,5.0707,76.73,-0.2513,0.0383,0.2896,1312.8366,0.147033,31.918,-1784.1304512551,-1794.685780144,-1804.761692157,-1662.475281425
COCC1OC1C#CC,2.9775,82.5,-0.247,0.0263,0.2733,1796.5604,0.155584,35.603,-1823.1966515591,-1833.403085444,-1844.071365953,-1697.911342164
CCC1(O)CCC(C)=C1,1.4819,88.77,-0.2356,0.0197,0.2552,1395.1936,0.204246,38.569,-2181.3354906381,-2195.335843937,-2208.376735975,-2027.235595472
C(C=O)NCC#CC#N,3.3001,81.9,-0.2652,-0.0567,0.2085,2362.8391,0.110599,31.981,-1547.4924147921,-1554.753321431,-1563.050245429,-1447.232791826
OC(CCC#N)C=O,3.4051,63.19,-0.2909,-0.0553,0.2357,1351.7439,0.117005,29.447,-1490.0182379731,-1497.9781896381,-1506.275741145,-1390.664110494
c1c([nH]cnc1=O)O,6.992,59.01,-0.2309,-0.021,0.2099,842.5069,0.085934,24.167,-1275.6956765681,-1282.34601695,-1288.864580442,-1193.988984696
CC1(C(=O)NC=N1)C,2.2805,65.22,-0.2436,-0.0138,0.2298,812.2841,0.130752,28.952,-1577.1723354741,-1586.5178270111,-1595.408374523,-1469.683181319
CCC(O)C1OC1CC,1.0204,83.02,-0.2561,0.0675,0.3236,1707.7382,0.202921,39.391,-2103.9680235011,-2117.496490032,-2130.53738207,-1950.968151612
CCN(CC)C(=O)C,3.5669,76.18,-0.2303,0.0369,0.2672,1139.0813,0.186945,35.596,-1927.48174476,-1939.8261018081,-1951.681001836,-1789.085262319
OCCC12CN1CC2,2.8278,71.35,-0.2293,0.076,0.3054,1182.6115,0.165697,30.399,-1743.3373461831,-1755.0686269381,-1765.738162465,-1616.9601711281
c1cc2nccn2nc1,1.8476,79.42,-0.2254,-0.0562,0.1691,920.5527,0.105956,23.462,-1538.516526056,-1547.346205195,-1555.050133188,-1440.839730134
CC1=CCC2CCC1O2,1.397,82.81,-0.229,0.0271,0.256,1055.0623,0.185457,31.236,-2057.6628793731,-2071.4649398281,-2083.319212347,-1915.0890695191
CC1C(C)N1CC#C,1.6725,77.55,-0.2197,0.0504,0.2701,1099.7331,0.162767,33.967,-1785.062929629,-1796.08763525,-1806.757170777,-1659.5416768501
OC1CC2NC2(C1)C=O,2.1698,73.01,-0.258,-0.0413,0.2167,1122.0131,0.148971,30.478,-1752.8139871011,-1763.944114234,-1774.020026247,-1629.824105628
Cc1cc(n[nH]1)CCO,2.7966,79.22,-0.2299,0.0287,0.2586,1681.6733,0.159564,34.015,-1831.1785660391,-1841.9679557851,-1852.636863803,-1704.059675346
CC1C=C(C#N)C2CC12,4.7081,84.57,-0.2506,-0.0426,0.208,1218.8258,0.148987,30.881,-1866.1697228971,-1877.1574054871,-1887.2333175,-1743.912771936
[O-]C(=O)C(=O)C1CC[NH2+]1,12.7969,67.86,-0.1932,-0.0249,0.1683,1161.05,0.123989,29.446,-1558.5553984621,-1567.47355637,-1576.362848864,-1450.262405278
CC(=O)c1c([nH]cn1)O,3.1515,70.87,-0.2186,-0.0296,0.189,1095.1382,0.113164,29.168,-1562.5162352701,-1570.8093942141,-1579.1063182121,-1460.126219249
c1cc2cccn2nc1,1.455,84.78,-0.1996,-0.0431,0.1565,953.6736,0.117186,24.871,-1649.594404182,-1659.16517145,-1667.462095448,-1545.628713062
CN1CC1(CO)C1CC1,1.4329,83.02,-0.2167,0.0698,0.2865,1291.6726,0.19336,36.916,-2015.002935026,-2028.4906134721,-2040.937881996,-1866.849942653
CC1OC(C=O)=NC1C,3.5062,75.38,-0.2607,-0.0706,0.1901,1270.292,0.146582,32.369,-1769.7027643271,-1780.0604278811,-1790.136339894,-1648.17121377
C1C2CC3OCOC2C13,1.6141,73.07,-0.2452,0.0896,0.3348,897.1587,0.164135,26.672,-1853.069217504,-1866.078106583,-1876.7470146011,-1722.526637707
C1CC1(C=O)NC=O,1.5855,64.03,-0.2502,-0.0361,0.2141,937.1202,0.118111,28.026,-1489.7000909101,-1498.2015828421,-1506.499134349,-1389.2258598661
C1C2C3CC4C1C2C34,0.127,73.21,-0.2478,0.083,0.3308,674.5466,0.15762,23.343,-1772.077885892,-1784.8445564971,-1794.92046851,-1650.2369733981
O=C1NC2CCN=C2N1,3.0748,71.26,-0.2492,0.0063,0.2555,1083.0376,0.128773,27.081,-1620.769150758,-1630.7245810431,-1639.614501046,-1510.20080994
CC(CC#N)C(C)=O,3.7971,69.06,-0.2613,-0.0301,0.2312,1180.1225,0.139627,32.142,-1679.338958291,-1688.563340591,-1698.046256599,-1567.4879890771
CN1CC(C)(C#C)C1=O,3.5112,80.89,-0.2412,0.0237,0.2649,1192.5397,0.14524,35.054,-1796.2602002251,-1806.1102089981,-1816.186121011,-1675.088839834
O=C1CC(N1)C1COC1,2.0066,72.76,-0.2534,0.0305,0.2839,1431.0695,0.148055,30.358,-1747.1889964251,-1757.8817497851,-1767.957661798,-1625.788595249
CCN=C1OCC1CO,2.2746,79.09,-0.2556,0.0191,0.2747,1421.023,0.170592,34.266,-1871.762710614,-1883.509051585,-1894.770328099,-1737.652114643
C1C=C(CN1C=O)CO,5.3414,76.48,-0.2332,0.0127,0.2459,1510.4738,0.14741,32.071,-1767.0151432801,-1777.280563011,-1787.356475024,-1645.791072133
OC1CC1C#N,4.0674,47.52,-0.278,0.0249,0.3029,534.1305,0.08473,20.749,-1096.611510567,-1102.713408083,-1108.639603079,-1026.211275857
C1CCCC1,0.001,52.0,-0.3078,0.0844,0.3922,414.0869,0.140316,18.624,-1378.157228615,-1388.214942867,-1396.513749392,-1284.098649587
CC1C(=O)CC1(O)C=O,2.5779,70.2,-0.2498,-0.0452,0.2045,1133.5692,0.131706,34.088,-1695.3573805341,-1704.4939115741,-1713.976827582,-1580.7083486891
CC1CCC2NC12CO,2.4559,81.56,-0.2235,0.0646,0.2881,1203.7843,0.195486,35.233,-2047.183479073,-2061.0081298521,-2073.456025885,-1898.5535798601
OCC1C2C3C=CC1N23,2.8004,74.36,-0.2122,0.0001,0.2124,1039.0435,0.149403,29.205,-1766.304175583,-1777.6407531771,-1787.71666519,-1643.5596501291
CN1CC1C#CC1CN1,1.3156,88.91,-0.228,0.026,0.254,1730.1838,0.159001,33.529,-1807.278003247,-1818.303336377,-1828.972244395,-1680.100126708
CC1CCC(=O)COC1,2.5884,78.82,-0.2331,-0.0166,0.2165,1284.0572,0.182923,33.915,-2004.8209739921,-2017.8863388811,-2029.7412389091,-1863.1689748591
CN=C1CC(O1)C(C)C,2.3197,85.64,-0.2444,0.034,0.2783,1467.2936,0.192371,37.101,-2057.345359819,-2070.4094696901,-2082.856738214,-1910.365809276
CC(C)C(C)(O)CCO,0.4118,85.03,-0.2572,0.0647,0.3219,1574.6005,0.225433,43.846,-2238.4996780111,-2253.2637097631,-2267.490593811,-2071.9926748971
CC1N=CN2C(C#C)C12,1.648,78.12,-0.2369,-0.0081,0.2288,987.6935,0.136006,30.865,-1706.098452087,-1716.188169298,-1725.671085306,-1590.08270564
c1c(oc(=O)cn1)CO,2.7821,68.88,-0.2514,-0.0822,0.1692,1201.2262,0.101006,28.172,-1471.7307431861,-1479.3135619421,-1487.0174899351,-1375.6352699441
CC1(C)OC2COC12C,1.4354,77.91,-0.2408,0.0678,0.3086,1056.6668,0.180167,35.594,-1972.8374677711,-1985.7321502121,-1997.58705024,-1830.747467356
COC12CC3OC(C1)C23,1.2823,74.51,-0.2419,0.0708,0.3127,1052.3423,0.159442,30.056,-1823.6999137771,-1835.830917765,-1846.499825783,-1694.2272368251
CC(O)C(C)(O)CCO,2.939,77.8,-0.2476,0.0561,0.3037,1401.8476,0.202557,42.061,-2061.1581045031,-2074.5723643961,-2087.6132564341,-1907.0814271701
OCCC(NC=O)C#N,3.5816,70.71,-0.2768,-0.0017,0.2751,1444.8839,0.134539,34.255,-1655.5632697901,-1664.318275358,-1673.801191366,-1541.7852204371
Cc1[nH]cc(c(=O)n1)N,6.7243,77.45,-0.1985,-0.0118,0.1867,1156.7642,0.125902,31.416,-1622.8694233811,-1631.834644464,-1640.724564467,-1513.687249944
CC12CC1OC1CN2C1,0.3185,77.62,-0.2078,0.0883,0.2961,953.6805,0.172717,30.651,-1888.5862269041,-1901.815999151,-1913.077903174,-1751.784872341
COC1C2C(O)C1C2O,2.743,72.04,-0.2404,0.0722,0.3126,1170.5336,0.158773,33.172,-1765.1790519461,-1776.6725067901,-1787.3407872991,-1636.1569264561
CC(=O)CC1CNC1=O,4.3997,73.31,-0.2417,-0.0126,0.2291,1290.1403,0.146385,32.99,-1777.7154267481,-1787.8584822241,-1797.934394237,-1656.764322016
CC1([NH3+])CC1C([O-])=O,14.8691,68.94,-0.1663,-0.0307,0.1356,983.6688,0.141465,31.127,-1567.2325929141,-1577.0499712191,-1586.533514736,-1453.7990460021
c1c(nc(o1)O)C2CC2,2.4628,70.84,-0.218,0.0238,0.2418,1303.8736,0.125142,29.28,-1637.682400835,-1647.012832156,-1655.902752159,-1528.687852589
CCC1(COC1=N)C#C,2.224,78.76,-0.2653,0.015,0.2802,1125.2558,0.145926,34.177,-1779.81005179,-1790.007700549,-1800.083612562,-1658.219515387
N=COC1=NNC=N1,5.4837,58.66,-0.2524,-0.0103,0.242,978.2787,0.086132,23.069,-1200.717136194,-1207.211226835,-1213.729790327,-1119.393852321
C1CN1C2COCOC2,1.6229,75.39,-0.2441,0.0823,0.3264,1298.2704,0.172798,30.845,-1851.4107112171,-1864.1566740251,-1875.418578048,-1715.488496763
CC12CN1CC21CC1O,2.8144,79.47,-0.2193,0.0713,0.2907,1100.0762,0.169991,34.115,-1884.821800413,-1897.140429592,-1908.402333615,-1749.135529343
O=C1C2OC1C=CC=C2,1.7761,71.62,-0.2243,-0.0694,0.1548,902.749,0.1139,26.752,-1606.529089021,-1615.596594071,-1623.893518069,-1503.294445886
C#CCNCC#CC#N,5.173,86.49,-0.2596,-0.0465,0.2131,2071.4407,0.111206,32.897,-1573.4882301351,-1580.855813304,-1589.152737302,-1472.996428839
C1NC11CN2N=CN=C12,2.5742,72.29,-0.2501,0.0087,0.2588,1029.68,0.115982,25.507,-1484.61726801,-1493.696068222,-1501.99299222,-1380.957801282
CC(C#C)N1C=NN=N1,5.8437,71.47,-0.2821,-0.0165,0.2656,1148.9912,0.112189,29.427,-1482.055776272,-1490.23347356,-1498.530397558,-1379.7115684081
CC12CC3CC(O1)C23O,2.2217,74.68,-0.2378,0.063,0.3007,956.7257,0.158651,31.963,-1835.11241996,-1846.9855177491,-1857.6544257671,-1705.5870322521
C1C2C1C1C3CN1C23,1.5368,70.6,-0.2204,0.0921,0.3125,726.6648,0.145734,23.381,-1646.3326124,-1658.0846009521,-1667.568144469,-1531.0315987041
ON=C1CC2C3CC1C23,1.0439,78.43,-0.2356,0.0174,0.253,1087.3252,0.149515,29.237,-1764.135504479,-1775.648412102,-1785.7243241149,-1640.9787056121
CC#Cc1c(cno1)N,4.3833,84.76,-0.2054,-0.0278,0.1777,1422.5146,0.112302,31.118,-1546.216061486,-1553.9796028341,-1562.276526832,-1445.2134678641
CC1=CC2(CC2)OC1=N,3.1379,84.57,-0.2253,-0.0219,0.2034,1192.4992,0.147545,31.767,-1815.3797719461,-1826.1973995971,-1836.272684101,-1693.0431273421
O=C1C=CC2OC=NC12,3.9666,66.84,-0.2442,-0.0648,0.1794,919.8849,0.103552,24.667,-1525.3614273801,-1533.759380327,-1541.46330832,-1428.5154533741
c1c(coc1C#N)N,5.8065,66.73,-0.2215,-0.0406,0.1809,984.0114,0.085464,25.16,-1310.280207594,-1316.662601633,-1323.180537616,-1229.082425521
C1CC11CC2N=COC12,1.662,75.28,-0.2423,0.0205,0.2628,1009.7172,0.149771,28.252,-1794.016228041,-1805.554236024,-1815.630148037,-1671.0715272161
CC1OC1C#C,1.7653,52.44,-0.2601,0.0209,0.281,570.9634,0.094333,22.566,-1177.772897118,-1184.475948256,-1190.995766766,-1101.210524028
CCN=C1NCC1OC,2.0482,83.81,-0.2188,0.0292,0.248,1514.5259,0.181103,36.285,-1924.55127773,-1936.710519623,-1948.565419651,-1784.197594718
C(CO)C(=O)C(=O)CO,2.6981,66.34,-0.2426,-0.0848,0.1578,1739.9705,0.131339,35.569,-1639.2241904481,-1647.65665639,-1657.139572398,-1525.967601074
CC(OC=N)C(O)C#N,4.2141,71.41,-0.2707,-0.0024,0.2683,1323.4695,0.133188,34.964,-1639.39863795,-1648.1392108111,-1657.6221268191,-1525.3074616061
CC(OCC#N)C(C)=O,3.3441,73.14,-0.2549,-0.0262,0.2287,1469.8004,0.143716,35.505,-1762.542886637,-1772.030195208,-1782.106107221,-1643.0952934691
CC1C2CCC1OC2,1.6466,72.93,-0.2336,0.0792,0.3128,826.1629,0.180369,28.033,-1899.3021980971,-1912.7723062911,-1924.034837823,-1764.9757390301
CC12C=CC3CCC1C23,0.2449,85.98,-0.218,0.0204,0.2384,1010.3958,0.185345,30.945,-2098.5482282681,-2112.6113324671,-2124.465604986,-1955.708982107
COC1CN(C)C(=O)O1,4.0654,69.84,-0.2464,0.0568,0.3032,1246.0737,0.147523,31.891,-1730.204210322,-1740.442647166,-1750.518559179,-1608.5408828751
CC1C2CNC(=O)CN12,3.6769,75.33,-0.2157,0.0308,0.2465,1052.5269,0.161128,31.66,-1821.3574226801,-1832.9575540541,-1843.6264620721,-1692.344709825
COC1CC1C(C)C=O,3.6741,80.63,-0.2367,-0.0154,0.2213,1402.9195,0.179142,36.799,-1976.0390186891,-1988.1424122811,-1999.997312309,-1836.0681161671
N=C1C2OC3CCN1C23,3.498,72.57,-0.237,0.0035,0.2405,888.5073,0.139272,26.364,-1669.019572786,-1680.02357061,-1689.506486618,-1551.954631291
O=CCC1COC(=O)N1,5.6309,65.02,-0.2614,-0.0457,0.2157,1196.4072,0.124607,29.229,-1612.7338980131,-1621.835916058,-1630.725836061,-1503.812140811
N#CC1C2CC3C2CN13,4.9805,75.58,-0.2494,0.0209,0.2703,952.9894,0.139299,26.556,-1708.71328209,-1719.7750107421,-1729.25792675,-1591.747487017
C#CC1CN2N=CN=C12,3.3005,73.61,-0.2621,0.0092,0.2713,1086.2723,0.102604,26.479,-1467.550278228,-1475.4738343711,-1483.177134855,-1371.28286752
O=C1NCC2OC1C=C2,3.8872,68.3,-0.2295,-0.012,0.2175,897.5352,0.127561,26.861,-1645.282162334,-1655.29971601,-1664.189636013,-1534.96231508
CC1CC(O1)C(=O)CO,3.586,72.51,-0.2522,-0.0306,0.2217,1470.4033,0.156797,34.112,-1810.1488569221,-1821.026725437,-1831.695633455,-1682.9301922981
COC1CC2C3OC3C12,1.9562,74.79,-0.2417,0.0701,0.3119,1086.2025,0.158798,30.466,-1810.869237254,-1822.811361033,-1833.4802690511,-1681.7887534271
C1C=CC=CC2OC12,1.8112,71.63,-0.2311,-0.0324,0.1987,823.6635,0.132536,25.496,-1630.1874333391,-1640.3825720621,-1649.273119574,-1522.4730034531
CC1(O)C2OC2C1=O,1.4187,57.64,-0.2422,-0.035,0.2073,778.7019,0.10444,27.958,-1388.9259105641,-1396.60913076,-1404.313686262,-1294.8434861941
CC1CC2OC1OC2=N,2.7237,71.12,-0.2637,0.0225,0.2861,976.6646,0.150154,28.963,-1767.1419000981,-1778.579506641,-1788.6547911451,-1643.848304269
CC1=C(N=CO1)C1CO1,1.2846,71.36,-0.2313,0.0013,0.2326,1123.4603,0.124667,28.737,-1633.992020406,-1643.255935773,-1652.145855776,-1524.964841692
CC1C(C=O)C=CC1=O,1.8251,75.8,-0.25,-0.0666,0.1834,1164.4111,0.134984,31.031,-1764.2440635361,-1773.9798656711,-1783.4627816791,-1649.462627292
NC1=CC(=N)OCCC1,4.69,84.81,-0.2026,-0.0065,0.1961,1216.1166,0.161884,32.613,-1828.185348109,-1839.79991219,-1850.468820208,-1699.052153526
CCCOC(C)C(C)O,0.6417,86.84,-0.2475,0.0772,0.3247,1943.199,0.225124,42.713,-2240.0916683441,-2254.735845877,-2268.962729925,-2074.5616967431
[NH3+]C(C([O-])=O)C1(O)CC1,3.8303,67.47,-0.256,0.0061,0.2621,1157.9053,0.147391,33.969,-1710.2387564691,-1720.609597712,-1730.685509725,-1588.1060522901
Cc1cc(c(=O)on1)F,5.2962,65.08,-0.2698,-0.0841,0.1857,1114.5927,0.08732,27.844,-1373.5211921231,-1380.301426868,-1387.412358856,-1283.938007283
NC(C#N)C1=NOC=C1,2.8753,67.25,-0.2711,-0.0308,0.2403,1154.8803,0.102185,28.371,-1446.91652729,-1454.375099264,-1462.079027257,-1351.304863487
CCOC(=N)C(O)CC,1.8395,80.66,-0.2595,0.0337,0.2932,1688.1626,0.19201,39.072,-2010.993152516,-2023.6474990101,-2036.095395043,-1864.226327524
CC1OCC1(C)CC#N,3.3225,78.9,-0.2576,0.0253,0.2829,1309.1298,0.169369,35.211,-1929.903301991,-1941.5906571161,-1952.852561139,-1795.62327859
CC(=O)C1CCN=CO1,0.964,72.88,-0.2482,-0.0245,0.2237,1223.4654,0.147538,31.357,-1771.7735440271,-1782.3564833121,-1792.432395325,-1650.1723399711
CC1NC(=O)CCC=C1,3.7237,81.31,-0.2352,0.0093,0.2445,1213.8591,0.172566,33.282,-1956.098665196,-1968.4342371181,-1979.696141141,-1820.877378295
CCOC(C)(CO)C#N,2.6335,76.08,-0.2817,0.0135,0.2952,1397.4174,0.167647,38.299,-1878.9602388441,-1889.9504314701,-1901.212335493,-1745.053583298
CC1C2C3OC3(C#C)C12,2.1928,78.78,-0.2424,0.0185,0.2609,1052.3958,0.134237,31.491,-1729.194548341,-1739.2597927011,-1748.742708709,-1613.583545199
CC12C3C4C1C2(C=O)N34,2.8895,73.57,-0.2283,-0.0345,0.1938,962.0567,0.122496,28.94,-1607.9855374101,-1617.3937798471,-1626.28369985,-1498.6408391421
O=C1OC2C(OC12)C#C,4.0013,64.65,-0.2724,-0.0273,0.2451,1140.6415,0.087967,27.027,-1402.2629868501,-1409.2176690971,-1416.328601085,-1312.817226481
CNc1nccc(n1)O,1.6498,77.01,-0.2132,-0.0112,0.2021,1229.4082,0.126707,29.949,-1628.451743445,-1637.5292886391,-1646.418581133,-1519.231919468
C#Cc1cnc([nH]1)CO,3.1901,80.18,-0.2092,-0.0044,0.2048,1325.1088,0.11279,31.011,-1567.938540539,-1575.9003747311,-1584.197298729,-1466.0128811781
C1C2CC3(OCC=C3)C12,1.1415,81.68,-0.2247,0.0157,0.2404,1084.3364,0.16022,29.71,-1895.1631487331,-1907.407104341,-1918.076012359,-1765.9408478721
CC1COC2C3CC2C13,1.3247,81.49,-0.2361,0.0905,0.3266,1028.601,0.185464,30.189,-2013.828865687,-2027.934640498,-2039.789540526,-1870.86160769
OCC1(CCOC1)C#C,2.3969,76.9,-0.2561,0.0414,0.2975,1163.2858,0.158907,34.016,-1839.346850692,-1850.559181504,-1861.228089522,-1711.1015813441
CC12C3CC(C1C#C)N23,1.2397,80.82,-0.246,0.0372,0.2832,1041.6283,0.147357,31.34,-1799.137956499,-1810.1306591611,-1820.206571174,-1676.7260108151
O=C1CC2NC2C(=O)C1,4.4021,69.85,-0.246,-0.0357,0.2102,1043.8941,0.125027,28.646,-1640.265855388,-1649.7519089411,-1658.641828944,-1531.194123535
CC1(CC1)N1CC1C#N,3.0111,80.8,-0.2457,0.0137,0.2594,1150.8245,0.158471,33.683,-1844.132234326,-1855.4719494651,-1866.140229974,-1715.556267735
CC#CCC1CC(=O)C1,2.977,85.2,-0.2403,-0.0188,0.2215,1854.3343,0.156384,34.791,-1906.628365672,-1917.2357778081,-1927.904685826,-1781.0713448801
C1C2CC3OC4C1C2C34,1.6775,76.12,-0.2393,0.0702,0.3094,828.2245,0.163491,25.875,-1892.4090117321,-1905.670786938,-1916.339694956,-1761.791130855
COCc1[nH]ncn1,3.6593,62.78,-0.2547,0.0166,0.2714,1098.7737,0.120708,25.856,-1435.9288447001,-1444.502500167,-1452.800051674,-1335.7595830301
Cc1ccn(c1N)C=O,3.9771,79.71,-0.208,-0.0261,0.1819,1224.0275,0.136284,32.429,-1726.083986228,-1735.568157254,-1745.051073262,-1610.8005427841
CC1OC2C3CC3C2O1,1.068,74.02,-0.2537,0.0843,0.338,1026.1139,0.160342,29.655,-1846.499825783,-1858.7199360491,-1869.388844067,-1716.9782031291
CCC12CC1N1C(C)C21,1.5577,85.75,-0.2102,0.0667,0.2768,1257.1576,0.193608,35.184,-2045.5124226061,-2059.3734689071,-2071.82136494,-1897.296679333
CC(CCOC=N)C=O,3.8219,79.94,-0.2549,-0.0278,0.2271,2097.952,0.167656,36.29,-1878.5925185701,-1889.481054738,-1900.742958761,-1746.602903019
COCC1C2OC2C1C,1.0615,78.73,-0.2474,0.0836,0.331,1347.6422,0.180944,34.553,-1954.7746212061,-1967.521839032,-1979.37673906,-1813.590116278
N=C1NC=NOC1=N,2.5692,61.18,-0.2486,-0.0495,0.1991,781.7417,0.085816,23.884,-1179.7796709,-1186.39989085,-1192.918454342,-1097.911709215
O=CN1CCC2OCC12,2.8839,73.21,-0.2458,0.022,0.2678,1130.613,0.149762,28.662,-1760.9107357281,-1772.1205565041,-1782.196468517,-1638.3193224701
OC(C#C)C(=O)CC#N,4.0466,68.47,-0.2829,-0.061,0.222,1349.5982,0.097103,32.766,-1488.2900781871,-1494.791071427,-1502.49499942,-1394.3764537381
OC1C(O)C2C=CCC12,2.203,74.89,-0.2492,0.0049,0.2541,987.5867,0.161283,30.723,-1858.9276415281,-1871.027897575,-1881.696805593,-1729.7404811711
c1c(c(noc1=O)N)N,7.331,69.81,-0.2351,-0.0571,0.178,1101.6081,0.102353,29.659,-1411.946705738,-1419.597295466,-1427.301223459,-1314.972719896
C1OC2CCC=CCC12,1.5768,82.94,-0.2377,0.0206,0.2583,1152.1809,0.185554,30.893,-2035.1359337821,-2048.9179139491,-2060.772813977,-1892.8576806671
OC1(C=O)C2CCC1O2,1.27,68.82,-0.2567,-0.0402,0.2164,1012.1207,0.136296,29.359,-1680.4803971621,-1690.9346971021,-1700.41761311,-1563.977703731
CCc1cccnc1,2.3221,77.02,-0.2475,-0.0196,0.2279,1010.3308,0.144755,26.9,-1744.759281577,-1755.334063245,-1764.817606762,-1631.4932795681
O=C1NCC2N3CC12C3,2.4793,72.33,-0.2182,0.016,0.2343,958.6956,0.13942,27.261,-1641.68277071,-1652.6064473821,-1662.08936339,-1524.5782961481
c1cnc(nc1)N=CN,2.886,84.31,-0.2214,-0.0285,0.1928,1296.7664,0.115034,28.519,-1558.552260917,-1566.869265203,-1575.166189201,-1456.06560851
CN=C1NC(=N)C2NC12,1.0688,79.64,-0.237,-0.0111,0.2259,1166.8415,0.137716,30.548,-1637.703736141,-1647.710622164,-1657.193538172,-1521.543662624
COCC1C(C)C1OC,0.7532,83.83,-0.236,0.0808,0.3169,1456.8747,0.203367,38.521,-2088.5099667951,-2102.130677149,-2115.171569187,-1934.9478468421
C1CCOCC(=O)C1,2.891,67.6,-0.2328,-0.0171,0.2157,945.6445,0.155069,28.325,-1722.9451862101,-1734.2108552871,-1744.287394809,-1602.772192638
CC1(CC#N)CC(=O)N1,3.3767,73.27,-0.2617,0.0152,0.2768,1262.1941,0.134939,32.858,-1718.2388687101,-1727.7324523711,-1737.215368379,-1603.1838385421
CCC1CC11CC(=O)N1,3.8758,81.55,-0.2361,0.0379,0.274,1525.1033,0.169803,34.687,-1933.8610012541,-1945.7981049611,-1957.060008984,-1799.2847936051
N=C1OC23CC4C2CC134,2.531,75.02,-0.2495,0.0035,0.253,886.6329,0.125003,26.536,-1581.736208431,-1591.953937478,-1600.843229972,-1471.361767894
CCC(CC)C1CCO1,1.4697,88.98,-0.2387,0.0804,0.3191,1505.2815,0.227959,38.749,-2282.9687308051,-2298.4581629611,-2312.685047009,-2116.6506079
C1C2OC3CCC2N1C3,0.7784,76.53,-0.2046,0.0805,0.2851,883.6706,0.176102,27.488,-1913.8478567171,-1927.640504537,-1938.90240856,-1776.599715746
CC1OC(=N)C(C)(C)O1,1.8612,76.51,-0.2636,0.0261,0.2897,1151.4374,0.169178,35.481,-1900.090349401,-1911.9239141231,-1923.185818146,-1764.854629793
CCN(C)C(=O)C(=N)N,0.8701,79.61,-0.2352,-0.0192,0.216,1358.559,0.170491,37.176,-1851.86691026,-1863.114381576,-1874.376285599,-1717.7431366
CC1C2OCC3OC3C12,2.3653,74.58,-0.247,0.078,0.3249,979.5655,0.160497,30.155,-1839.9398466971,-1852.0589280141,-1862.727836032,-1710.371160868
COC1(C)CCNC1=O,2.6214,75.46,-0.228,0.0261,0.254,1089.9979,0.170859,34.805,-1901.4470238591,-1913.339574427,-1924.60147845,-1766.162358549
CC(O)C1=CNC(=O)N1,4.3265,71.22,-0.1955,0.0264,0.2219,1314.4373,0.136486,33.062,-1677.1106738321,-1686.6582232671,-1696.140511766,-1561.5297911221
CC1NC1C(=O)CCO,2.387,77.37,-0.2405,-0.0175,0.223,1681.3242,0.16882,36.182,-1866.3322477281,-1877.687023083,-1888.948927106,-1732.58999954
OCCC1NC11COC1,1.1804,75.99,-0.2437,0.0576,0.3014,1671.2178,0.170321,33.854,-1836.6918601131,-1848.5749980461,-1859.836902069,-1702.2229565031
COC1CCNC1C#N,5.0641,74.9,-0.2435,0.0199,0.2634,1164.7331,0.160258,32.716,-1812.6934059171,-1823.782117456,-1834.450397965,-1685.0624678801
CC#CCC12CC(C1)C2,0.2327,91.65,-0.2407,0.0618,0.3025,1567.7898,0.182232,34.005,-2047.7971828751,-2060.6479396861,-2072.502839714,-1908.211570879
c1c2c(on1)C(=O)C=C2,4.3255,67.25,-0.2489,-0.1135,0.1354,950.3096,0.079405,23.628,-1369.7887685911,-1376.575278426,-1383.0925869,-1286.0351423611
CC1CCCNC1=O,3.6911,71.8,-0.2349,0.031,0.2659,970.4567,0.168012,29.751,-1813.558740828,-1825.5341225841,-1836.203658111,-1686.6356329431
CC(=O)C#CCN1CC1,2.3125,83.37,-0.2451,-0.0512,0.1939,1700.7608,0.145029,34.007,-1771.9078309531,-1781.696343844,-1791.772255857,-1652.2926928821
CCC1=CC(C)OC1=N,2.9977,84.93,-0.2404,-0.022,0.2184,1332.2083,0.171026,34.127,-1954.189782818,-1966.2147377851,-1977.476641808,-1819.3180184301
C1CC23C=CC4N2CC134,1.9041,80.3,-0.1972,-0.0139,0.1833,855.464,0.149059,27.882,-1754.2302749141,-1766.2451897371,-1776.320474241,-1630.4698123891
CCC1C(COC)N1C,2.2646,87.25,-0.2136,0.0746,0.2881,1594.9288,0.215056,39.461,-2148.3165945671,-2162.6382324741,-2176.272120517,-1988.5597057661
c1c(nn[nH]1)CC=O,3.8345,60.42,-0.2482,-0.0273,0.221,1026.989,0.096169,24.214,-1306.9016991381,-1314.0195337251,-1321.131093222,-1220.156737505
CC(=O)C1(COC1)CO,2.2507,70.94,-0.2493,-0.0198,0.2295,1149.5635,0.156774,34.656,-1802.1575298071,-1812.8829136351,-1823.5518216531,-1674.7775953701
CC(C#C)(C#C)C#C,0.4854,74.58,-0.2652,0.0245,0.2896,936.0356,0.102155,33.169,-1490.262338974,-1497.083989313,-1504.787917306,-1397.716684145
CC(=O)C#N,3.3351,37.08,-0.3007,-0.0889,0.2118,397.7757,0.05451,16.963,-839.486560272,-843.23404402,-847.382506019,-791.042865472
CCC1(CO1)C(O)C#N,4.0379,71.78,-0.2802,0.0052,0.2855,1209.2423,0.145312,34.859,-1740.8436254171,-1750.73128473,-1760.8071967431,-1619.783334119
c1c(cn[nH]1)C(=O)C#N,5.3919,68.43,-0.2847,-0.0927,0.192,1141.1362,0.079699,25.639,-1353.8500399911,-1359.9563300701,-1366.474266053,-1270.8757799391
O=CCC1C2N1CC2=O,3.0349,69.78,-0.2515,-0.0421,0.2094,1181.7666,0.12278,29.464,-1605.8030611081,-1614.9113542431,-1623.800646737,-1497.373270962
CCC(O)C(CO)CO,2.0946,78.23,-0.2552,0.0584,0.3136,1545.097,0.203896,40.627,-2054.2460928681,-2067.653450162,-2080.6943422,-1900.71221082
C#CC1=CC2NC2C1,1.8641,76.72,-0.2231,-0.0232,0.2,952.377,0.119739,26.652,-1546.6534352591,-1555.744785651,-1564.041709649,-1445.8070913781
CC(=N)OC1CN2CC12,1.6146,76.41,-0.2483,0.0272,0.2755,1328.8634,0.159191,32.051,-1787.869149877,-1799.329346744,-1809.998254762,-1659.347776569
NC1=C(CO)C(=N)OC1,3.9545,75.97,-0.2045,0.0032,0.2077,1177.1719,0.137099,32.548,-1654.7029549511,-1664.322040412,-1673.80495642,-1538.962057446
C#CC1CN=C2OCC12,3.4739,74.09,-0.2527,0.0078,0.2605,1002.3084,0.124936,28.879,-1636.143121258,-1645.6806305491,-1654.570550552,-1526.711199239
CC1C2N3CCC3C12O,2.6577,78.55,-0.2056,0.0662,0.2718,1046.6882,0.171044,32.941,-1871.8530719101,-1884.4007418741,-1895.662018388,-1735.9076396231
CCC1(C=O)C(C)C1O,4.0577,80.46,-0.2449,-0.0158,0.2291,1248.9021,0.179613,37.981,-1987.6981359091,-1999.8084321,-2011.663332128,-1846.811697756
CCC1OCC2C(C)C12,1.3634,85.44,-0.2424,0.0804,0.3228,1249.3954,0.206644,35.248,-2165.389859439,-2180.101180435,-2193.142072473,-2010.474830082
CC(=O)NC1CCOC1,2.3305,76.74,-0.2412,0.0353,0.2765,1437.6922,0.171346,33.452,-1901.206060403,-1912.9982095311,-1924.259486045,-1767.709795743
OCC1=CC(=O)N2CC12,6.1379,72.59,-0.2469,-0.0461,0.2007,1190.4761,0.124381,29.548,-1625.5884198781,-1634.790839363,-1643.680759366,-1516.4859400841
C1OC2=NCCC12,3.6718,57.59,-0.2479,0.0183,0.2662,621.3618,0.115969,21.01,-1359.950682489,-1368.986812089,-1376.6919951,-1266.916198149
CC1CN(C=C1)C(N)=O,3.1794,81.13,-0.2025,0.0112,0.2137,1344.3532,0.160445,33.575,-1849.195604447,-1860.4273880381,-1871.096296056,-1720.8097730831
CCOC1C=CC2CC12,0.7789,84.8,-0.2294,0.0124,0.2418,1397.7509,0.182723,33.233,-2030.4089084851,-2043.560869616,-2055.415769644,-1889.218128467
N=C1N2CC2C11CO1,3.3626,63.76,-0.2541,-0.0131,0.241,786.2348,0.107314,24.92,-1365.807851495,-1374.155603722,-1381.859531715,-1271.008184338
C1OC1C12CC1CCC2,1.7376,81.99,-0.2527,0.0905,0.3432,1215.0615,0.184367,31.629,-2027.938405552,-2041.5999039911,-2053.454804019,-1885.748631206
CCCC1CC(O1)C#C,1.6448,86.43,-0.2517,0.0252,0.2769,1800.8579,0.180383,36.229,-2009.959017684,-2022.3416527811,-2034.196552809,-1869.9787025271
c1ccnc(=O)c(c1)O,4.3428,78.96,-0.2407,-0.0892,0.1514,1033.2685,0.103008,26.15,-1533.9099824871,-1542.0506567441,-1549.754584737,-1437.402863341
OC1CC2OC12CC#C,2.1828,73.33,-0.2493,0.0447,0.2941,1154.656,0.133664,32.66,-1688.5683606631,-1698.238274353,-1707.721190361,-1573.5842390121
CC1OC2CC1C=C2,1.3903,70.89,-0.2344,0.0092,0.2436,771.5924,0.156178,26.652,-1764.6067637381,-1776.571477841,-1786.648017363,-1643.357592231
CC1N2CC(CO)C12C,2.7741,82.4,-0.2203,0.0701,0.2904,1272.2791,0.193043,37.02,-2021.2667298641,-2034.5812158261,-2047.029111859,-1873.4049016671
CN1C=NCCNC1=O,1.6458,75.76,-0.236,0.0016,0.2376,1121.9628,0.150398,31.098,-1731.059505089,-1741.724648053,-1751.800560066,-1608.673914783
O=C1C2OC2C1C#C,2.7598,61.25,-0.2444,-0.0404,0.204,821.5727,0.081535,25.302,-1290.5406569811,-1296.887910516,-1303.406474008,-1209.897592864
CC1(C=CCC1O)C#C,1.4641,82.28,-0.246,0.0066,0.2526,1087.2239,0.157753,35.301,-1897.2395760141,-1908.4406116641,-1919.109519682,-1768.8079364931
CC1(CCN=CO1)C=O,0.556,72.48,-0.2528,-0.0376,0.2153,1111.7549,0.14692,31.824,-1766.8300281251,-1777.4029272661,-1787.4788392791,-1644.778272607
CC1C(C#N)N1C1CC1,3.1525,81.4,-0.2479,0.0156,0.2635,1221.4936,0.158453,33.542,-1846.161598432,-1857.3293761051,-1867.997656614,-1718.1001892211
CC(=O)c1conn1,0.5439,57.84,-0.2685,-0.0667,0.2018,903.3615,0.082256,24.69,-1237.593330088,-1243.783078864,-1250.301642356,-1156.7350303841
[NH3+]CCCCC([O-])=O,6.9373,68.02,-0.2354,0.0387,0.2741,1139.6621,0.166706,31.467,-1749.4404987171,-1760.8743402061,-1771.543875733,-1623.4122186661
CC1C2C=C(CN12)C#C,1.2896,88.13,-0.2137,-0.0271,0.1865,1178.5079,0.147419,32.088,-1823.212339284,-1834.0619698941,-1844.137881907,-1700.9842537371
CCCOCC(C)(C)C,0.8513,94.07,-0.2495,0.0791,0.3286,2082.4768,0.248469,44.016,-2422.9289656741,-2439.2649074711,-2454.677783529,-2244.04748508
Cc1cc[nH]c1C#N,4.2888,72.56,-0.2278,-0.018,0.2098,910.3682,0.109026,26.566,-1505.552223268,-1513.397968295,-1521.102523797,-1411.772258236
C1C2CCOCC=CC12,1.6707,83.58,-0.2308,0.0049,0.2357,1101.4122,0.185495,31.949,-2020.3022485311,-2034.003280037,-2045.858180065,-1877.801229721
[NH3+]CC(N1CC1)C([O-])=O,2.3879,75.47,-0.2173,0.0267,0.244,1837.5082,0.151864,41.693,-1769.003091792,-1777.4292826441,-1788.0981906621,-1645.9692846891
CC12CN3C(C1)C(=O)C23,3.6098,75.32,-0.2428,-0.021,0.2218,978.4297,0.148918,29.007,-1777.802650499,-1789.32308823,-1799.399000243,-1654.534782539
COC12C3CC1CCC23,1.0777,81.17,-0.2287,0.0821,0.3108,1062.425,0.184233,31.623,-2019.856089632,-2033.5144505261,-2045.369350554,-1877.5728164451
Cn1cc(c(c1)O)CO,1.5995,76.75,-0.1844,0.0524,0.2368,1326.3656,0.146609,34.777,-1761.2044099401,-1771.011120592,-1781.087032605,-1640.594670104
CC(C)OCCC#C,1.1418,78.46,-0.2536,0.0557,0.3093,1597.2075,0.173475,35.671,-1868.633323231,-1880.078459882,-1891.340991414,-1737.531632915
C1C2OCC12C1CCC1,1.9059,82.51,-0.2278,0.073,0.3008,1288.0786,0.18341,31.705,-2001.3997949241,-2014.964029468,-2026.818301987,-1859.649276878
C1CC(=O)C(=O)CC=C1,4.2036,74.57,-0.2301,-0.0484,0.1817,1081.7171,0.135974,30.372,-1756.9480163931,-1766.8883864621,-1776.370674961,-1641.7963498391
Cc1cncc(=O)cn1,2.7181,82.72,-0.247,-0.0879,0.1591,1138.9984,0.11252,28.805,-1576.586242068,-1584.976664907,-1593.273588905,-1474.051271468
C1CC12C3(CC3)OC=N2,1.5395,76.62,-0.2194,0.0217,0.2411,1002.1404,0.148067,30.096,-1790.869270406,-1802.114859195,-1812.190771208,-1668.434106889
C[NH+]=C(N)C1=NC=N[N-]1,8.7971,79.93,-0.2159,-0.0393,0.1766,1260.6105,0.126439,30.607,-1547.463549378,-1556.168354226,-1565.058274229,-1438.418172903
c1c(=O)c(coc1O)N,4.5408,68.96,-0.212,-0.0227,0.1894,1112.4833,0.101922,29.655,-1482.3940036231,-1490.055261004,-1497.759188997,-1385.705534376
OC1C(CC1C#C)C#C,1.2891,82.02,-0.2469,0.0323,0.2792,1287.0753,0.133078,34.856,-1734.8402468141,-1744.1142023251,-1753.597118333,-1620.311069188
CCC1C2CC2C1CC,0.1999,92.44,-0.2477,0.0871,0.3348,1456.0648,0.228942,37.886,-2328.973925631,-2344.9446571901,-2359.171541238,-2161.849453661
C1OC11C2OC3C2OC13,1.6391,63.25,-0.2402,0.042,0.2822,851.6509,0.113314,24.978,-1499.2150098771,-1508.7343214071,-1517.0312454051,-1395.229238469
CCN=C1CC(O1)C=O,3.0114,77.4,-0.2549,-0.0399,0.2149,1501.4755,0.145418,32.567,-1750.9364801731,-1761.0312174561,-1771.107129469,-1630.440946975
CC1C2C=C(CN12)C#N,3.8559,81.46,-0.2368,-0.052,0.1848,1149.7881,0.137252,29.903,-1740.403741608,-1750.6045279121,-1760.08744392,-1624.4394508991
O=COC1CN=CO1,3.2112,55.65,-0.278,-0.0112,0.2669,990.4515,0.09582,23.854,-1320.0549152871,-1327.239893337,-1334.351452834,-1232.782846094
CC12C3CC(C13)C2=NO,1.4853,79.94,-0.2224,0.0304,0.2528,1095.6355,0.147195,31.625,-1744.3972088841,-1755.3152379751,-1765.391149988,-1621.8101881891
OC1C=CC2OCOC12,1.4027,67.64,-0.2565,-0.0001,0.2564,956.4843,0.138376,27.921,-1688.4742343131,-1699.114276917,-1708.597192925,-1571.986601098
CC(C)(C)C(=O)OC=N,0.9595,78.51,-0.272,-0.0218,0.2501,1382.7213,0.167623,37.562,-1904.7721940501,-1915.928676561,-1927.190580584,-1770.809690203
CC(=O)C1OCC2NC12,5.2718,72.13,-0.2303,-0.005,0.2252,1117.9855,0.147026,31.023,-1741.6826049501,-1752.346492896,-1762.422404909,-1619.911973464
OC(C#C)(C#N)C1CC1,4.5954,74.72,-0.2904,-0.0121,0.2782,1102.7419,0.120845,34.494,-1641.566681545,-1649.715513419,-1658.605433422,-1534.0405043591
O=CNC(CC#N)C=O,4.632,67.4,-0.2714,-0.0623,0.2091,1259.1035,0.110815,31.397,-1539.70000803,-1547.1861904001,-1555.483114398,-1438.665411449
CN1CC=CNC(=O)C1,3.0362,80.25,-0.21,-0.001,0.209,1182.7603,0.161225,32.002,-1829.87271981,-1841.472223675,-1852.141131693,-1700.774038222
Cc1ccc(o1)C#N,5.1787,70.66,-0.2397,-0.0408,0.1988,988.202,0.096213,25.208,-1434.431608226,-1441.5745431731,-1448.68610267,-1347.1708341951
CCCC#CC(O)C#N,4.3867,82.87,-0.2762,-0.0085,0.2677,2167.5664,0.145166,36.102,-1788.316563794,-1797.6495051511,-1807.725417164,-1669.9144006201
CC1(CC=CC1)C(N)=O,3.2738,79.16,-0.2377,0.027,0.2646,1143.7794,0.170705,35.16,-1959.1527514991,-1971.0126715991,-1982.274575622,-1824.7823668021
CN1CC1C1COC1=N,1.9873,76.63,-0.2245,0.0203,0.2448,1183.5233,0.159628,31.978,-1788.356096861,-1799.8439041241,-1810.512812142,-1659.594387606
OC1=CC(=N)N=C(F)O1,4.0936,61.56,-0.2367,-0.0235,0.2132,1061.8518,0.077586,26.64,-1279.451317933,-1285.617848876,-1292.13515735,-1195.953715375
C1CC23CC=CCC12N3,1.5141,83.1,-0.2292,0.0347,0.2639,1009.7029,0.174059,30.001,-1963.3915747941,-1976.6495849461,-1987.911488969,-1826.9987285901
OC1(CC1)C12CC1CO2,2.0785,75.67,-0.2273,0.0695,0.2968,1089.0832,0.158195,32.651,-1821.1892502681,-1832.8728403391,-1843.541748357,-1692.261878637
C1CC1CC(=O)C#N,3.6637,66.34,-0.2856,-0.0852,0.2004,1044.9028,0.117899,28.177,-1529.395055232,-1537.6549561991,-1545.952507706,-1430.1758421881
OC1CC2CCC1CO2,1.3025,76.3,-0.2354,0.0734,0.3088,999.8684,0.18606,31.286,-1998.0802723141,-2011.850957319,-2023.705857347,-1855.6802824531
C1CC1Cn2nnnn2,5.1679,69.86,-0.3112,-0.0416,0.2696,1269.7536,0.125511,27.248,-1489.904031335,-1499.31980388,-1508.209723883,-1380.6390267101
C1CN1C2(COC2)CO,4.1192,75.22,-0.232,0.0637,0.2957,1172.5238,0.169995,33.772,-1827.0370066391,-1839.044391354,-1850.306295377,-1692.175282395
OC1(C=O)C=CNC1=O,4.771,64.81,-0.2378,-0.0482,0.1897,982.7418,0.099941,29.608,-1474.3349055361,-1481.765239605,-1489.468540089,-1378.199271718
CC1CC(=NO)C(=O)O1,4.1377,70.03,-0.2552,-0.0572,0.1981,1164.1443,0.123634,30.868,-1575.278513312,-1584.238714323,-1593.1286343261,-1466.279572503
CC(C=O)C1CCC1C,2.5839,86.18,-0.245,-0.0203,0.2247,1358.2892,0.204188,37.308,-2168.3899799681,-2182.496382288,-2195.537274326,-2014.519125587
CC1OC11C(O)CC1=O,3.7191,70.68,-0.2394,-0.0393,0.2001,1125.4253,0.132857,32.998,-1673.8978277521,-1683.3713311251,-1692.853619624,-1558.6639575191
OC1C2CNC(=O)CC12,5.0998,71.36,-0.2274,0.0421,0.2695,1107.8114,0.149891,30.914,-1764.515774933,-1775.5134976671,-1785.588782171,-1641.890476189
C1C(=CC(=O)CN1)C=O,0.4854,75.74,-0.2279,-0.1023,0.1256,1252.4995,0.12504,29.407,-1644.4889909581,-1653.6782327541,-1662.567525248,-1535.4850300771
CC1OC(C=O)C(C)=C1,3.2797,78.95,-0.2295,-0.0291,0.2004,1160.3113,0.1568,33.779,-1874.708865369,-1885.7354535171,-1896.403734026,-1746.745347562
C#CC1(C#C)C2CC1C2,0.7652,85.52,-0.2508,0.0244,0.2752,1058.6579,0.134524,32.198,-1759.8747183691,-1769.9456103101,-1779.428526318,-1644.3980021531
NC(CC1CCC1)C#N,2.9417,83.99,-0.267,0.0293,0.2963,1635.0266,0.183506,35.217,-1990.073884983,-2002.7169363151,-2014.571836343,-1849.184936794
CC1OC1(CO)C=O,3.2776,61.99,-0.2539,-0.0419,0.2119,982.9343,0.127247,30.825,-1523.807087587,-1532.461064206,-1541.3516117181,-1417.8070122891
CCC1COCC(C)=C1,1.2712,89.54,-0.2339,0.0252,0.259,1473.9651,0.205854,36.336,-2175.1407217901,-2189.533895723,-2202.574160252,-2020.759075083
OC1(CC1)C1CC2CN12,0.2881,78.45,-0.2271,0.0743,0.3014,1150.5811,0.171309,32.74,-1881.8185423391,-1894.423315622,-1905.685219645,-1746.207572349
C1CC11C2CCC1CC2,0.0217,87.81,-0.2703,0.0803,0.3506,1035.4755,0.209924,31.803,-2223.581279045,-2239.2997519861,-2252.340644024,-2067.6007394061
CC1C2C(O)C2(O)C1=O,1.9151,70.18,-0.2404,-0.0163,0.2241,1063.9738,0.133725,33.563,-1673.7566382271,-1683.210061312,-1692.69297732,-1558.361498181
CCC12CC1(C)CC2O,1.6234,86.26,-0.24,0.0712,0.3112,1264.8039,0.20429,38.07,-2153.0367172651,-2167.2083805211,-2180.24864505,-1998.7717872321
c1c(onc1N)C(=O)N,1.5704,67.28,-0.241,-0.0439,0.1971,1249.1968,0.101735,30.395,-1422.204595361,-1429.447931748,-1437.151859741,-1325.9698151211
C1CC23C4C5C2C(C13)N45,1.9585,77.93,-0.2227,0.0721,0.2948,863.2591,0.15033,26.017,-1771.887123156,-1784.1856720471,-1794.260956551,-1647.9591157281
CC1(C)OCC1CC=O,1.4232,79.46,-0.251,-0.0266,0.2244,1460.178,0.179253,36.316,-1986.7895028771,-1999.086169241,-2010.941069269,-1846.5399863591
OCC1OCC1NC=O,2.9215,69.97,-0.2567,0.015,0.2717,1419.7188,0.147452,32.437,-1695.4835098431,-1705.708768998,-1715.784681011,-1574.324072123
CC(O)C12CC(C1)OC2,2.9103,77.6,-0.2323,0.0642,0.2965,1146.9529,0.182826,33.76,-1972.291534941,-1985.5790380161,-1997.433938044,-1830.172669112
N#CC1C2C3COC1C23,4.8586,71.02,-0.2581,0.0234,0.2815,918.1362,0.126876,26.466,-1665.315387159,-1675.3341958531,-1684.224115856,-1555.3582401071
COCc1ccncn1,2.6974,77.24,-0.2492,-0.0355,0.2137,1410.2499,0.137417,29.165,-1715.4558662951,-1725.393726328,-1734.876642336,-1600.2213685531
OC1C2CC(=O)NC12,3.454,60.32,-0.2434,0.0238,0.2672,804.6424,0.119963,26.702,-1488.4601331261,-1497.3889586871,-1505.686510194,-1387.468834666
CC(O)C(=O)NC=N,1.6336,65.99,-0.267,-0.0293,0.2377,1189.9657,0.129793,30.881,-1513.6288916071,-1522.3619343601,-1531.2524818721,-1407.219680441
CC(=O)C12C3C4C1N4C23,2.3343,73.17,-0.2286,-0.0214,0.2072,1027.7429,0.122714,28.526,-1609.768290479,-1619.21167342,-1628.101593423,-1500.770604688
C1OC2C3NC12C1OC31,2.6852,66.55,-0.2398,0.055,0.2948,851.4345,0.126448,25.321,-1538.2586198571,-1548.7819457871,-1557.67186579,-1427.266082955
c1c[nH]nc1C#CC#N,7.6552,86.37,-0.2566,-0.0598,0.1967,1598.3675,0.080276,25.993,-1384.857142208,-1390.972844922,-1397.490780905,-1302.120708067
CNC1C2OC2(C)C1=O,3.2819,73.77,-0.2214,-0.0279,0.1935,1245.7671,0.145403,33.35,-1728.1610410181,-1738.343002052,-1748.418914065,-1606.530971548
OC1CC1NC(=O)C#C,4.2884,75.54,-0.2397,-0.0211,0.2185,1431.4895,0.122002,33.663,-1603.5973669731,-1611.9702195601,-1620.860139563,-1495.846541565
CCC(C)NC(N)=O,3.3611,72.36,-0.2415,0.0589,0.3004,1221.4535,0.176367,35.583,-1824.0393961461,-1835.6257223221,-1846.888253854,-1691.995187312
NCC(C#N)C(N)C#N,5.7829,73.38,-0.2583,0.0044,0.2627,1331.9103,0.136338,35.071,-1645.854450542,-1654.661539357,-1664.144455365,-1531.259384471
CN1C2CC1(C=C2)C#N,4.0796,77.62,-0.231,-0.0131,0.2179,1000.1917,0.136372,30.178,-1707.92889584,-1718.2658515971,-1727.748140096,-1591.593747312
C1CC(=NCC#N)OC1,5.4667,74.92,-0.2687,0.0049,0.2736,1308.042,0.137308,29.964,-1709.874801249,-1719.716652405,-1729.199568413,-1594.887542053
C(CCOCCO)CO,1.8983,80.64,-0.2603,0.0761,0.3364,2685.1889,0.20351,39.345,-2049.6138214301,-2062.8297884791,-2075.870680517,-1897.3644503051
C1COC1=NCCC=O,5.1075,77.72,-0.2442,-0.018,0.2263,1908.5663,0.145985,31.857,-1750.376114636,-1760.4846571171,-1770.559941621,-1630.329250373
N#CC12CC3NC3C1N2,6.2273,72.51,-0.2606,0.0179,0.2784,1040.3766,0.127511,27.471,-1609.312091436,-1619.207280857,-1628.09720086,-1499.036169812
COC1CN(C)C11CC1,1.5888,84.31,-0.197,0.0869,0.2839,1309.231,0.192344,36.105,-2015.814304163,-2029.2775097581,-2041.725405791,-1867.865879724
C1CC(=O)CC2(C1)CC2,2.9296,82.36,-0.2306,-0.0089,0.2217,1179.3735,0.184029,32.644,-2057.9126279551,-2071.4279167971,-2083.282816825,-1915.8621606071
COC12CNC1=NCC2,2.1412,76.44,-0.2243,0.0102,0.2345,1013.9318,0.160513,31.396,-1789.8627459701,-1801.617872067,-1812.286152576,-1660.428974576
CNC1=C(N=NO1)C#N,1.7255,73.83,-0.2603,-0.0928,0.1675,1248.5504,0.087747,30.925,-1351.834481083,-1357.518457605,-1364.629389593,-1263.579105287
C1C2C3OC3CN12,1.0837,55.66,-0.2262,0.066,0.2922,554.1915,0.11562,20.587,-1345.581353898,-1354.825188977,-1362.530371988,-1252.239390148
COC(C#N)C1CC1O,4.6057,73.3,-0.275,0.0226,0.2977,1312.068,0.145537,34.559,-1733.999384754,-1743.866963779,-1753.942248283,-1613.052045076
O=COC1C=CC2CC12,4.2526,75.47,-0.2477,-0.0076,0.2402,1264.2791,0.136316,29.068,-1745.2794865381,-1755.497843094,-1764.980759102,-1630.141625182
COC1C2OC2C1C,2.6927,67.75,-0.2421,0.0796,0.3217,932.8812,0.152261,29.833,-1677.9157678791,-1688.7886163221,-1698.864528335,-1557.961147439
COc1c[nH]nc1N,2.7156,64.07,-0.1859,0.039,0.2249,935.8905,0.12011,28.899,-1427.923084878,-1436.221263894,-1444.518815401,-1327.222950594
CCC1=CC(=O)COC1,3.9396,81.08,-0.2305,-0.051,0.1796,1344.8022,0.159124,32.467,-1880.8057428131,-1892.1460854611,-1902.814993479,-1752.6884853011
OC1CC2(CO2)C2OC12,2.3926,67.23,-0.2617,0.0692,0.3309,1075.4202,0.13601,29.646,-1661.6042989331,-1671.963845014,-1681.446761022,-1545.3494715571
CC1=CC(=N)OC(=O)N1,4.8077,73.72,-0.2364,-0.0368,0.1997,1139.5176,0.113533,29.531,-1564.7319695491,-1573.080349285,-1581.377273283,-1461.8562615621
CC12CC(=O)C=CC1N2,2.6432,79.17,-0.24,-0.0619,0.1781,1099.4291,0.1486,30.952,-1811.6937840801,-1822.720372228,-1832.796284241,-1689.085428079
OC12CC1(O)C1CC21,1.6213,64.26,-0.228,0.0672,0.2952,781.3269,0.129962,28.611,-1549.477853268,-1559.1672197371,-1568.05713974,-1441.8236642461
CC1(CO1)C(=O)C(N)=N,2.5676,70.99,-0.2472,-0.0639,0.1833,1158.6749,0.133753,34.541,-1637.0793646861,-1646.195187929,-1655.678103937,-1522.1448162461
OCC(NC1CC1)C#N,3.3809,76.49,-0.2296,0.0246,0.2542,1389.6853,0.158824,34.783,-1798.546843021,-1809.3920810681,-1820.060989086,-1670.967988231
CC(=O)OC1CN(C1)C,2.1591,77.3,-0.2186,0.0133,0.2318,1558.5701,0.168908,34.493,-1882.7460006411,-1894.3486420511,-1905.610546074,-1748.919666247
Cc1c(c(n[nH]1)N)OC,1.3162,75.87,-0.1973,0.0352,0.2324,1180.414,0.147854,34.559,-1709.6388578651,-1719.556010101,-1729.631922114,-1587.813005587
CCCC1(O)COC1C,2.4103,81.99,-0.2415,0.0625,0.304,1467.3556,0.203407,38.808,-2105.8298427041,-2119.646335866,-2132.6872279041,-1951.91694522
N=C1NC(=O)C=CC1=O,1.854,70.6,-0.2764,-0.1169,0.1595,1064.3416,0.090921,26.807,-1428.113220105,-1435.148851013,-1442.259155492,-1338.274011593
CCC1OCCC2CC12,1.2121,85.46,-0.2437,0.0819,0.3256,1292.9689,0.207573,34.371,-2165.6898087411,-2180.618247851,-2193.659139889,-2010.649905093
O=C1C2CC3CCC1N23,2.664,73.9,-0.2328,-0.0272,0.2056,946.3211,0.15039,27.417,-1794.40591113,-1806.051223152,-1816.127135165,-1671.461210305
CC1OCOC1C=O,3.1121,60.94,-0.2477,-0.0318,0.2159,852.2291,0.129369,27.618,-1537.4767436431,-1546.7368939561,-1555.626813959,-1430.846649309
OC12CCC(C1)N1CC21,1.935,76.77,-0.2276,0.0689,0.2965,947.2353,0.174206,30.313,-1914.6360080211,-1927.991282068,-1939.253186091,-1777.7091516581
CN1CC(C)(CO)C1=O,4.2008,77.09,-0.2497,0.0287,0.2784,1218.5909,0.169992,35.623,-1891.386172062,-1902.9404952791,-1914.201771793,-1756.648067091
CC(N)C(=O)NC(N)=O,6.1277,71.02,-0.2383,-0.0086,0.2297,1478.1206,0.147013,36.408,-1689.852871586,-1699.436816543,-1709.512728556,-1568.791952779
CC1CC2C(O)C(=N)N12,3.7102,76.73,-0.2233,0.0043,0.2276,1062.6673,0.159675,32.569,-1789.5515015061,-1801.1177473941,-1811.786655412,-1660.3662236761
OCCC1OC1C=O,1.3704,62.82,-0.2637,-0.0448,0.2188,1338.8491,0.127914,29.923,-1519.9246894041,-1528.6834600261,-1537.574007538,-1414.201345575
CN=C1CC(CCO)O1,0.9093,79.23,-0.2488,0.0307,0.2795,1725.7557,0.169451,35.233,-1870.9758143281,-1882.4297361051,-1893.691640128,-1737.1639126411
CC#CC1C2C3OC3C12,1.7173,81.44,-0.217,0.0409,0.2579,1272.1506,0.134116,30.881,-1715.3441696931,-1725.1904134121,-1734.67332942,-1601.0371302531
O=C1C2CC3CC1N2C3,3.3785,73.97,-0.2414,-0.0175,0.2239,897.5358,0.151674,26.428,-1807.79695319,-1819.8746189131,-1829.950530926,-1684.003232688
CC1CC2(NC12C)C#C,1.5409,88.32,-0.2167,0.0327,0.2494,1220.082,0.169084,36.111,-1939.026655342,-1950.9060282211,-1962.167932244,-1804.090257527
CCCC1NC11COC1,2.0146,83.55,-0.2412,0.0619,0.3031,1735.8436,0.193598,35.158,-2023.111606324,-2036.6099524231,-2049.057848456,-1875.65577645
COCCOC1CC1,1.1799,73.36,-0.2416,0.0907,0.3323,1468.9993,0.174949,32.577,-1811.050587355,-1822.9663557561,-1834.228259779,-1679.514033302
N=C1NC=C(N=C1)C#N,4.2075,80.54,-0.2333,-0.0795,0.1538,1194.4394,0.09237,26.499,-1420.064789671,-1427.180114222,-1434.29104621,-1329.888608826
CN1CC(CO)C(=O)C1,2.8098,74.65,-0.2186,-0.0328,0.1858,1206.2808,0.171032,33.753,-1879.1139785491,-1891.212979578,-1902.474883601,-1743.980542908
CCC1OC(C)C11CC1,1.532,86.21,-0.2377,0.0842,0.3219,1334.2316,0.204325,36.983,-2152.210287912,-2166.489882716,-2179.530774754,-1998.027561558
OCC1CNC=C1C=O,6.8335,79.67,-0.2178,-0.0423,0.1755,1191.7645,0.149262,31.261,-1766.778572387,-1777.5516468991,-1787.627558912,-1644.3917270631
CC1(C)C2CC3C2CC13,0.0501,88.31,-0.269,0.0949,0.3639,1012.5677,0.208166,32.948,-2196.235064334,-2211.8801187221,-2224.92101076,-2040.0976474451
NC(=[NH2+])CCCC([O-])=O,9.1685,73.88,-0.2311,0.0069,0.238,1486.8377,0.15942,35.03,-1800.406779697,-1811.3066110271,-1821.975519045,-1672.14205757
N#CC12CN1CC1NC21,4.9604,73.04,-0.2515,0.0135,0.265,1001.495,0.126712,27.722,-1603.320635504,-1613.166251714,-1622.055544208,-1493.089267019
CC(O)C(C)(N)C#N,2.445,68.04,-0.273,0.0232,0.2962,964.0427,0.15249,34.641,-1673.5991334681,-1683.748464034,-1693.825003556,-1553.661455771
OC1C2C3C4CC2C1C34,1.6986,76.27,-0.2466,0.0867,0.3333,907.3159,0.163459,27.364,-1905.935595736,-1918.9382097251,-1929.607117743,-1775.5775035851
O=CC1COC(C1)C#N,2.8928,69.78,-0.269,-0.0406,0.2284,1273.8041,0.124278,29.462,-1637.6403577321,-1646.574203365,-1655.464123368,-1529.641666269
c1coc(n1)C(=O)C#N,5.4926,67.66,-0.288,-0.1172,0.1709,1095.407,0.066587,24.626,-1288.533883199,-1293.85453201,-1299.7794719881,-1212.2030609301
CCC1C2CC(=O)N12,3.7877,67.9,-0.2439,-0.0096,0.2343,909.5239,0.141863,28.459,-1641.8616107751,-1652.1740936811,-1661.657009689,-1528.3659404721
CN1C2CC2C(=O)C1=N,4.3919,75.79,-0.2248,-0.0571,0.1677,1041.8544,0.137014,30.26,-1700.7319951191,-1710.7577064121,-1720.24062242,-1584.8166501121
CC1CC2C3CC1OC23,1.3646,79.78,-0.2207,0.0811,0.3017,985.0867,0.186296,30.048,-2045.9033607131,-2060.0524336451,-2071.906706164,-1902.9586930401
CC12OC1C1C(C#N)C21,6.0504,73.08,-0.2511,0.0193,0.2704,1033.2631,0.123204,29.803,-1635.7678708761,-1645.132187683,-1654.022107686,-1526.3936796851
CC1=NCC2(CC2O)O1,2.5855,73.84,-0.2296,0.0311,0.2607,1233.835,0.146654,32.502,-1752.0365034501,-1762.5730070691,-1772.648919082,-1629.920742014
C1CC23COC(OC2)C13,2.6539,73.41,-0.2451,0.0751,0.3202,902.6199,0.163043,27.493,-1836.4803895801,-1849.338676499,-1860.006957008,-1706.045113822
CC#CC1C(O)CN1C,2.2933,84.36,-0.2172,0.0336,0.2508,1383.8175,0.168899,36.31,-1893.594376233,-1904.9623292771,-1916.223605791,-1759.9556670301
CC1C(C)C11CCC1O,1.4983,86.19,-0.2427,0.0757,0.3184,1281.6427,0.204399,37.97,-2152.3031592441,-2166.4083065461,-2179.449198584,-1998.08278235
CC(C)OC(C=O)C#C,2.701,79.65,-0.25,-0.0357,0.2143,1466.9683,0.153643,37.671,-1838.7839751191,-1848.891890091,-1859.5607981091,-1712.5875226561
NC(=[NH2+])C1(CO1)C([O-])=O,6.7356,63.23,-0.2613,-0.0173,0.2439,1060.1046,0.112113,30.77,-1479.243280934,-1487.449216127,-1495.7461401251,-1376.254621327
FC1=NC=NC(=N)N1,1.1888,55.87,-0.2483,-0.0586,0.1897,799.9234,0.074698,21.837,-1140.026348241,-1146.095615289,-1152.020555267,-1064.576548608
CC1OC(=O)CC11CN1,4.8105,71.76,-0.2554,0.0134,0.2688,1116.3951,0.148082,31.085,-1765.3058087641,-1776.193717423,-1786.269629436,-1642.800991748
N=COCC(=O)N1CC1,1.7006,72.3,-0.2518,-0.0187,0.2331,1303.8173,0.135031,31.622,-1627.794741522,-1637.1082301001,-1646.591146108,-1513.549825473
N=C1OC23CN4C2CC134,2.2758,71.96,-0.2389,-0.0206,0.2182,874.4843,0.112657,26.334,-1445.910630363,-1455.190860964,-1463.487784962,-1341.975687184
Cn1c(c(cn1)C=O)O,4.5621,72.81,-0.2422,-0.0337,0.2085,1196.762,0.11249,30.017,-1534.996200566,-1542.924776781,-1551.221700779,-1433.040420773
CC12CNC1C(O2)C=O,3.4417,73.01,-0.232,-0.0297,0.2023,1092.4163,0.146133,31.573,-1724.759942238,-1735.4282227471,-1745.50413476,-1602.541896835
O=CC1(CCO1)C#N,3.1017,59.1,-0.2736,-0.0664,0.2072,852.8988,0.094098,26.048,-1342.627041526,-1349.4154338881,-1356.526993385,-1255.8143089211
CC(=O)C12CC(C)(C1)O2,2.2566,77.3,-0.244,-0.0218,0.2222,1236.5408,0.155934,34.153,-1838.7601297771,-1849.831898573,-1860.500806591,-1711.1317017761
CC(C)C(=O)NC,3.3594,65.47,-0.24,0.0387,0.2787,927.9197,0.158634,31.157,-1654.350294893,-1664.646462565,-1674.723629596,-1537.958043046
C1OCC2C=CCCC12,1.8885,83.25,-0.2381,0.0197,0.2578,1172.0346,0.186248,30.369,-2048.821905072,-2062.723739458,-2074.578639486,-1906.2832357221
CC1=CC(=O)N(C1=O)C,1.6324,73.9,-0.2641,-0.0838,0.1804,1137.8975,0.123713,31.167,-1682.667893536,-1691.260374273,-1700.150294276,-1574.441416306
CN=COC(=O)NC=O,3.0655,70.69,-0.2686,-0.0382,0.2303,1777.2762,0.110392,31.516,-1497.8326075501,-1505.2227810431,-1513.5197050411,-1396.476098852
OCC1OC(=N)C(=O)O1,3.3831,60.12,-0.2863,-0.062,0.2243,1014.2634,0.101148,28.231,-1423.0492224751,-1430.583095529,-1438.287023522,-1326.904176022
c1c(coc1C(=O)N)N,3.7277,72.37,-0.2069,-0.0237,0.1832,1279.479,0.113378,31.621,-1551.2191907431,-1559.136471796,-1567.433395794,-1448.8185070691
OCCC1=CC2CC1O2,2.7873,76.62,-0.2273,0.0044,0.2318,1416.2583,0.159421,31.483,-1826.1327661701,-1837.7736856291,-1848.442593647,-1697.826628449
Cc1c(onc1OC)C,2.0483,76.36,-0.2384,0.0102,0.2487,1285.4268,0.145889,33.48,-1754.882256765,-1764.825764379,-1774.901676392,-1633.754822004
CN1C2C(O)C(=O)C12C,1.2222,73.37,-0.2233,-0.0259,0.1974,1064.3975,0.144876,34.252,-1727.953335539,-1738.022972462,-1748.098884475,-1606.127483261
N=C1CC2(CC2O1)C=O,3.5965,71.66,-0.2588,-0.0338,0.225,1112.5701,0.124332,28.943,-1635.28217891,-1644.7092466171,-1653.59916662,-1525.902967647
OC1(CCC(=O)C1)C#C,2.2946,73.5,-0.2408,-0.0214,0.2194,1126.6916,0.13372,33.479,-1733.9228286561,-1743.5306189551,-1753.013534963,-1618.757356904
C#CCC1COC1C#N,3.9123,74.47,-0.2776,-0.0074,0.2702,1304.8741,0.122883,31.452,-1645.695690765,-1654.3126443531,-1663.202564356,-1538.188338849
CC(C)C1C=CCC1=O,2.434,84.46,-0.2368,-0.0172,0.2196,1270.7182,0.181632,34.994,-2063.388898998,-2076.2421658451,-2088.097065873,-1922.3763315361
C(C(CO)(C#N)C#N)N,5.1192,69.33,-0.2699,-0.0109,0.2591,1145.9988,0.123282,34.676,-1578.0564956551,-1586.031507536,-1594.921427539,-1469.835666006
CNC(=O)CC1COC1,4.6962,76.73,-0.2371,0.028,0.265,1657.0895,0.17028,34.255,-1881.4301142681,-1892.922941603,-1904.184845626,-1748.129632416
O=C1C2OC1(C=C2)C#N,4.8811,65.63,-0.2867,-0.0403,0.2463,925.3456,0.076829,26.038,-1357.4475490881,-1363.7515045021,-1370.2694404851,-1274.218520382
NC(C#N)C1=CN=NO1,3.8621,64.74,-0.2926,-0.0613,0.2313,1126.0822,0.089565,27.96,-1323.423383599,-1329.98650023,-1337.097432218,-1234.026568932
OCC(C=O)C#N,1.2156,51.11,-0.2812,-0.0587,0.2226,794.6414,0.088166,25.15,-1205.9041255881,-1211.7989451341,-1218.317508626,-1128.132542655
CCC1CC(O)C(=O)C1,2.8922,78.82,-0.2499,-0.0265,0.2234,1470.7201,0.181934,35.196,-2012.1214136981,-2024.920087262,-2036.7749872901,-1870.7844240831
CC1C2C3C=C(C)C1N23,1.8704,82.59,-0.2056,0.0102,0.2157,1018.8234,0.172187,31.453,-1958.7743635721,-1971.6113151851,-1982.872591699,-1822.8151260871
CC12CN3C1C2C31CC1,1.7987,83.54,-0.2175,0.084,0.3015,1094.6317,0.171104,31.639,-1921.478366157,-1934.4025415211,-1945.664445544,-1785.354721314
CCC1CC=C2CCC12,0.4346,91.97,-0.2199,0.0266,0.2465,1295.687,0.207286,34.193,-2209.285369007,-2224.2815790891,-2237.322471127,-2054.427442969
CC(=O)C1OC2CC12C,3.8911,75.73,-0.2369,-0.0178,0.2191,1140.5842,0.15635,33.869,-1847.1016069141,-1858.1827883451,-1868.851696363,-1719.1443641971
Cc1c(c(c([nH]1)C)O)N,3.0502,81.67,-0.1687,0.0465,0.2152,1258.3621,0.158608,36.964,-1839.43595697,-1849.8852368381,-1860.554144856,-1711.465536564
C#Cc1cnc(nn1)F,3.4989,69.64,-0.259,-0.0941,0.1648,1147.5572,0.065049,25.351,-1230.877101261,-1236.328899453,-1242.253839431,-1154.146555759
CC1CN=C2OCC12O,2.6556,71.36,-0.247,-0.0007,0.2463,982.8594,0.147765,31.503,-1730.241860862,-1741.151732336,-1751.227644349,-1607.324142924
COC1CC1CC(C)C,1.0815,90.67,-0.2419,0.0846,0.3265,1823.9748,0.226662,40.346,-2278.6840993531,-2293.9677085571,-2308.194592605,-2112.3841742091
COC1C2OCOC12C,1.6101,71.68,-0.2189,0.0779,0.2968,1093.4632,0.157741,32.728,-1785.0836374261,-1796.327971197,-1806.996879215,-1656.4706478041
OCC(OC=O)C#N,3.9267,56.38,-0.3034,-0.0283,0.2752,1045.3608,0.093374,27.974,-1308.7352804361,-1314.984642567,-1322.096202064,-1222.675558631
CNC1=CC(=N)OC1C,5.6821,83.83,-0.2053,0.0055,0.2108,1297.609,0.159505,34.226,-1835.762519284,-1846.823620427,-1857.491900936,-1707.216673125
c1c(oc(n1)C=O)C#N,0.0961,71.69,-0.2895,-0.1117,0.1778,1258.1343,0.066224,24.838,-1289.9746438631,-1295.2476019901,-1301.172541968,-1213.574168095
CC12CC1C1(C)NC21,1.7647,75.64,-0.1985,0.0853,0.2838,913.9231,0.164824,30.793,-1780.773905614,-1792.8189408691,-1803.488476396,-1653.529513121
N=COC1(CC1)C1OC1,2.1786,74.48,-0.2519,0.0156,0.2675,1309.131,0.145827,32.422,-1716.311161062,-1726.720907863,-1736.796819876,-1594.7595302171
CC1C2OCCC2N1C,1.5062,82.42,-0.2127,0.0855,0.2982,1131.7605,0.194988,33.716,-2045.3166397981,-2059.365938799,-2071.813207323,-1896.494095322
CC1N2CC1(C2)C1CC1,1.9494,86.06,-0.2223,0.084,0.3063,1203.7664,0.195235,33.448,-2046.002507135,-2060.230018692,-2072.677287216,-1897.518817519
CC1CC2(NC12)C1CO1,1.613,79.8,-0.223,0.077,0.3001,1305.7315,0.171058,32.475,-1885.4756647911,-1897.9285808961,-1909.18985741,-1750.039142303
N=C1OCC23CC12NC3,3.7159,73.1,-0.2376,0.0205,0.2582,937.3755,0.138786,27.996,-1659.1124606941,-1669.853532247,-1679.336448255,-1542.181806125
c1(c(nc(o1)N)O)N,2.7987,57.7,-0.1866,0.0369,0.2235,897.074,0.096804,28.184,-1270.626031357,-1277.513570141,-1284.625129638,-1182.307904661
c1cnc-2onncc12,4.1808,77.85,-0.2507,-0.1276,0.1231,953.8145,0.074446,24.601,-1294.568637252,-1301.442370838,-1307.960306821,-1210.143576392
CCCCC(O)CC#N,5.0523,84.27,-0.2845,0.03,0.3144,2186.0697,0.192081,38.805,-2067.2123113351,-2079.825242235,-2092.273138268,-1920.968828849
CC1=CC(=O)C(O)C1O,2.4784,72.21,-0.2535,-0.056,0.1976,1124.9364,0.135219,32.35,-1708.0562801671,-1717.739999055,-1727.222915063,-1592.572661352
CC1=CC2CC(O2)C1O,2.0914,76.11,-0.2388,0.0018,0.2405,1034.3742,0.160473,31.248,-1854.8438129561,-1866.8329999101,-1877.501907928,-1725.372391022
CN1C2C1C(C)=CC2=O,4.2794,81.14,-0.2257,-0.0498,0.1759,1188.7762,0.14686,31.95,-1803.191664639,-1813.8875555441,-1823.963467557,-1680.925301043
CC(=O)C(=NC)NC=N,3.9507,83.41,-0.231,-0.0728,0.1582,1449.4157,0.145833,35.188,-1715.721302602,-1725.383058675,-1735.458970688,-1594.82667368
C1CC2C3C=CC2C3C1,0.3982,85.53,-0.2174,0.0205,0.2379,1007.4202,0.186962,29.07,-2081.1837992201,-2095.6673344491,-2107.522234477,-1937.9680476591
O=COC1=NC2CC2C1,3.9911,71.56,-0.2575,-0.0264,0.2311,1297.9661,0.124744,28.297,-1640.486111047,-1649.91568879,-1658.805608793,-1531.328410461
CCC1C2C1C(=O)N2C,3.6254,79.89,-0.2311,0.0168,0.2479,1194.0422,0.170317,33.856,-1924.6949772911,-1936.6590638851,-1947.920340399,-1790.0120931121
CN=C1N2CC2CC1=O,2.5741,77.44,-0.226,-0.0732,0.1528,1106.7697,0.135585,30.393,-1684.161992465,-1694.0728696111,-1703.55515811,-1568.896746782
c1cc(c(nc1)O)C#N,4.5808,75.19,-0.2574,-0.0646,0.1928,1054.6604,0.092173,26.182,-1493.9897424341,-1501.1979383171,-1508.308870305,-1404.0018142891
C#CCCC#CC(=O)N,3.6902,83.29,-0.2536,-0.0205,0.2331,2204.4054,0.121167,35.522,-1658.899735143,-1666.416665454,-1675.306585457,-1553.86916125
c1c2c(c(o1)N)CC=C2,1.6989,79.78,-0.1778,-0.0003,0.1775,1060.1403,0.126887,28.678,-1696.097213645,-1705.7821875511,-1714.672107554,-1586.299453879
CC1=CCC(=O)C11CN1,4.1612,79.49,-0.2298,-0.0221,0.2076,1090.5645,0.147442,31.726,-1807.61497558,-1818.37047984,-1828.446391853,-1685.4383457711
CC1=C2CC3(O)C(C1)C23,1.9594,83.74,-0.1991,-0.027,0.1722,1062.7493,0.158409,32.106,-1852.2101576831,-1864.1045907781,-1874.772871287,-1722.94518621
CC1OC2CCC(=O)C12,1.6153,74.47,-0.2389,-0.0245,0.2144,1042.3251,0.159701,30.934,-1876.0918952051,-1887.921067364,-1898.589975382,-1747.1218529621
CC1CC11CC(=O)N1,3.8489,70.18,-0.2365,0.0377,0.2742,1039.0435,0.141377,29.828,-1657.0341508861,-1667.1452034031,-1676.62874692,-1543.6031140101
C1C(CO1)C(F)(F)F,1.532,46.48,-0.2621,0.067,0.329,855.7697,0.092261,24.984,-1240.2978938781,-1247.351722547,-1254.463282044,-1153.5246943401
COc1cc(ccn1)O,1.7474,76.17,-0.2283,-0.0053,0.223,1247.0852,0.125676,29.769,-1666.020707275,-1675.289015205,-1684.178935208,-1556.6145131251
CC1CC2C(C)C(C)C12,0.1846,91.88,-0.2555,0.0722,0.3277,1239.7945,0.229447,37.643,-2327.7816585311,-2344.0379066851,-2358.264163224,-2159.771771362
c1c(ncnc1N)CO,2.7723,75.16,-0.2305,-0.0103,0.2202,1227.7734,0.126272,30.744,-1616.417375843,-1625.429660101,-1634.318952595,-1507.08209021
O=CN1CC2CC12C=O,2.1147,72.82,-0.2515,-0.0481,0.2034,1163.7208,0.123263,29.521,-1621.0025841061,-1630.1083672051,-1638.998287208,-1512.07706185
C1C2CC3C4CCC12C34,0.1052,84.63,-0.2413,0.0917,0.3331,935.9082,0.186943,29.041,-2081.2107821071,-2095.7275753131,-2107.582475341,-1937.9335346641
C1OC11CC2CC1O2,0.6187,63.48,-0.2441,0.0821,0.3261,776.9255,0.131866,24.677,-1555.4573865291,-1565.8539556411,-1574.743875644,-1447.293660199
c1nc(c(=O)on1)C#N,3.58,63.68,-0.2997,-0.1532,0.1466,990.9384,0.054026,24.254,-1144.744588412,-1149.3109714051,-1154.642915378,-1074.4999759341
CN=c1n(cc(o1)O)C,1.869,74.92,-0.1731,0.0506,0.2237,1236.1163,0.133798,33.765,-1646.234720996,-1655.070675225,-1664.553591233,-1532.250848691
CC1(O)COCC1C#C,1.9151,76.65,-0.248,0.0472,0.2952,1136.5307,0.157593,35.137,-1841.2996587,-1852.4140981081,-1863.083006126,-1713.117767761
NC(=O)C1OCC2CC12,3.2285,71.26,-0.2374,0.0362,0.2736,1093.8687,0.149262,30.96,-1767.967701942,-1778.915851465,-1788.991763478,-1645.46664998
[O-]C(=O)CN(C=N)C=[NH2+],4.6928,70.61,-0.2482,-0.0401,0.2081,1248.3515,0.12503,30.892,-1554.056158932,-1562.8469325131,-1571.736852516,-1445.066630758
CNC(=N)c1cnco1,2.5743,75.06,-0.2261,-0.0346,0.1915,1288.2631,0.125657,30.168,-1600.178070432,-1608.997709427,-1617.88762943,-1491.673606715
CC1=CCC(O)C11CC1,1.6084,85.04,-0.2211,0.0267,0.2478,1137.0885,0.182488,34.949,-2041.916168527,-2054.9702382541,-2066.825138282,-1900.2202437641
CN(CC(N)C#N)C=O,1.6728,74.87,-0.2597,0.0052,0.2649,1497.5065,0.147015,35.005,-1717.792709811,-1727.4431707221,-1737.519082735,-1596.852272732
CC1CC2CC=CC12O,1.2147,83.09,-0.2442,0.0149,0.2591,1080.2982,0.182575,34.152,-2042.6710618541,-2055.8217679671,-2067.676667995,-1900.9004635201
OC1CC1(O)C#CC#C,2.1826,87.6,-0.2338,-0.0281,0.2057,1627.3103,0.108907,34.663,-1559.6328314151,-1567.11587624,-1575.412800238,-1458.2738126811
Cc1c(ncc(n1)F)F,0.7545,64.14,-0.2611,-0.0612,0.1998,1090.3762,0.088095,26.882,-1391.383863317,-1398.2895998621,-1405.4005318501,-1301.9876761591
N=C1OCCCC1C#N,6.1924,74.14,-0.2775,-0.0013,0.2763,1158.0906,0.138056,29.934,-1709.228466979,-1719.302496465,-1728.785412473,-1593.417915975
COC1CC2COC1C2,2.5041,77.84,-0.234,0.0794,0.3134,1124.3389,0.184691,31.139,-1985.7428178651,-1999.4193765201,-2011.274276548,-1843.308315009
Cc1c(onn1)C#N,2.658,60.63,-0.2946,-0.0898,0.2048,850.7046,0.071722,23.721,-1172.609125557,-1178.081631546,-1184.007199033,-1098.108747041
COc1nc(on1)C#N,4.0378,65.26,-0.2893,-0.0885,0.2008,1281.2458,0.077722,26.275,-1273.426604024,-1279.311383426,-1285.8286919,-1190.266601308
C1CC=CC(=NO)C=C1,1.0218,89.08,-0.2154,-0.042,0.1734,1266.4337,0.149384,31.264,-1786.676882777,-1797.59993194,-1807.675843953,-1664.432481996
CC1(CC1)C2(CCC2)O,1.4349,84.85,-0.2446,0.0699,0.3145,1168.2324,0.205082,37.333,-2150.3610188891,-2164.9725659541,-2178.013457992,-1995.285347228
c1cn(cc1CO)C=O,1.7297,75.65,-0.2304,-0.0386,0.1918,1398.9373,0.124896,30.131,-1655.8563164931,-1664.888681039,-1673.778601042,-1547.0613161091
CCc1cc([nH]c1N)C,0.9805,88.09,-0.1829,0.054,0.2369,1416.1521,0.182606,37.26,-2020.776017826,-2032.941534809,-2044.796434837,-1880.4712805161
O=CC12OCC3NC1C23,3.3409,69.06,-0.2263,-0.0297,0.1966,965.6974,0.125011,27.267,-1593.0859637141,-1602.9253048341,-1611.8152248371,-1483.057280636
C1CC(C1)(C#N)OC=O,4.4325,70.42,-0.291,-0.0162,0.2749,1201.0247,0.122865,30.816,-1636.5503745991,-1645.2827898431,-1654.172709846,-1528.283109284
OC12CC3OC1C23C#N,4.5524,67.49,-0.252,0.0037,0.2557,971.2615,0.100628,27.885,-1458.997958067,-1466.8543707471,-1474.55829874,-1362.5567273661
Cc1c([nH]nc1O)NC,3.3414,76.34,-0.1875,0.0538,0.2413,1283.3498,0.147635,34.916,-1715.6886721341,-1725.459614773,-1735.535526786,-1594.458953406
C1OC23CC4C5C2N5C134,2.1206,69.3,-0.2257,0.0435,0.2692,775.9921,0.126324,24.656,-1578.1750948561,-1588.811372406,-1597.701292409,-1467.2704092141
CC1CC1(O)C(C)(C)O,2.1662,81.71,-0.2451,0.0603,0.3054,1253.8641,0.201718,41.923,-2108.8807914621,-2122.47389142,-2135.514783458,-1954.472789377
CC#CC1(C)CC1C,0.1306,85.32,-0.2233,0.0621,0.2855,1241.5292,0.174431,35.252,-1925.943092692,-1937.475453094,-1948.737984626,-1795.13382157
CC#CCC(C)(C)C=O,2.7382,87.85,-0.2432,-0.021,0.2222,1643.9956,0.177865,39.484,-2037.8241823381,-2049.3314423801,-2061.186342408,-1899.0687647491
N=C1OCC2C1CC2=O,2.3514,69.88,-0.2538,-0.0385,0.2153,1025.9939,0.125366,27.858,-1640.9360350001,-1650.521862484,-1659.411782487,-1531.613927056
Cc1cc([nH]n1)CCO,2.1536,79.31,-0.2303,0.0292,0.2595,1650.5929,0.159754,33.887,-1831.423922058,-1842.2948879741,-1852.963795992,-1703.964921487
CC1CC(CO)(C1)C=O,3.2017,79.45,-0.2535,-0.0316,0.2219,1356.5244,0.180865,35.934,-1988.5766485091,-2001.1487913241,-2013.003691352,-1847.5634535381
C#Cc1cc[nH]c1C=O,2.5853,83.76,-0.2298,-0.0588,0.171,1156.7236,0.101486,29.046,-1569.2594469841,-1576.8397557041,-1584.543683697,-1473.4476078101
NC1=NC(=[NH2+])[N-]C(O)=C1,1.0735,73.28,-0.2092,0.0156,0.2247,1127.0203,0.115887,30.866,-1527.323648023,-1535.789371942,-1544.08629594,-1423.511696608
OCC1OC1COC=O,3.6514,66.48,-0.2787,0.0014,0.2801,1632.3761,0.133555,32.582,-1624.7877183941,-1633.9091892181,-1643.392105226,-1510.838359084
C1CN(C1)C(=O)C(=O)N,0.9837,71.74,-0.2323,-0.0268,0.2055,1253.268,0.136641,31.862,-1671.0476818741,-1680.536245463,-1690.018533962,-1555.885975176
CC(=O)N1C2CC=CC12,3.064,76.33,-0.2386,-0.0085,0.2301,1011.2713,0.147711,30.617,-1810.743107945,-1821.617211406,-1831.69249591,-1688.6731546661
C#CCOCC1(CC1)O,1.7203,79.21,-0.2477,0.0258,0.2735,1680.8847,0.155792,36.108,-1818.4307207041,-1829.102138758,-1839.771046776,-1691.308692466
CC(C)(C)n1ccnc1,4.2254,83.34,-0.2172,0.0376,0.2548,1199.8158,0.183041,35.044,-2019.990376558,-2032.9534574801,-2044.808357508,-1878.168322486
CC1C2C3N2C(=O)C13O,2.9937,67.58,-0.2499,-0.0012,0.2487,924.0329,0.123285,30.024,-1599.53299118,-1608.8602849561,-1617.7502049591,-1489.852575597
N=C1NN=C(C=N1)C#C,2.2956,82.94,-0.227,-0.0885,0.1385,1186.3615,0.090571,27.73,-1373.421418192,-1380.343469971,-1387.45377445,-1283.485573294
C1CC2(C1)CCO2,1.5494,63.79,-0.2371,0.0764,0.3135,724.3638,0.149237,24.746,-1597.100766296,-1608.088448886,-1617.572619912,-1485.397261697
CCC1(C)CC2CC12O,1.1606,84.99,-0.2428,0.0745,0.3173,1221.1759,0.204097,38.249,-2148.79161888,-2163.0869014091,-2176.127793447,-1994.042251899
CN1C2CC2(O)C1(C)C,0.7899,81.92,-0.199,0.0679,0.2669,1107.3113,0.191696,38.221,-2023.111606324,-2036.559751703,-2049.007647736,-1874.381305671
C1OC2C1C1COC2O1,2.5398,65.11,-0.2488,0.0686,0.3175,849.2598,0.139396,25.201,-1667.5756745771,-1678.815615785,-1688.298531793,-1550.424764349
C1C23CCC12C=CCO3,1.2826,79.95,-0.2253,0.0115,0.2367,955.4243,0.161171,29.527,-1891.6440782611,-1904.0254583401,-1914.694366358,-1762.0082489691
c1c(n[nH]n1)OCC=O,1.8432,64.37,-0.2474,-0.0373,0.2101,1511.3971,0.100877,27.681,-1398.595196745,-1405.918226775,-1413.622154768,-1303.213201236
N=C(C=O)N1CCN=C1,3.6418,75.42,-0.2422,-0.0722,0.1701,1269.6064,0.125019,29.228,-1583.625010521,-1592.616586982,-1601.505879476,-1474.874563276
COC1C2CC1C=C2,1.027,72.75,-0.2246,0.0169,0.2415,910.7861,0.154786,27.563,-1733.603426575,-1745.185987697,-1755.262527219,-1613.04953504
CCC(C)C12CC1CO2,1.4702,85.89,-0.2286,0.0854,0.314,1389.534,0.204641,36.658,-2142.7254893771,-2157.0916804231,-2170.132572461,-1988.4781295961
CC1=CC(OC1)C#C,2.0882,73.32,-0.2409,0.0131,0.254,1030.4799,0.128927,29.367,-1618.086549783,-1627.2582213271,-1636.14814133,-1511.796565327
CCOC=NC1(CC1)C,2.6709,90.81,-0.2237,0.027,0.2508,1961.4474,0.191666,37.767,-2045.289029402,-2058.311723679,-2070.759619712,-1898.437490695
COC1C2OC(C)=NC12,0.7192,72.47,-0.2303,0.0234,0.2537,1072.628,0.147125,31.177,-1742.5868454191,-1753.274578707,-1763.35049072,-1620.301029044
CC12COC1C1(O)CC21,0.9557,74.48,-0.2379,0.0657,0.3036,1034.3289,0.158312,32.523,-1821.8562923351,-1833.638401319,-1844.307309337,-1692.439463684
CC12CC3(CO)C1CC23,1.1938,83.84,-0.2613,0.0743,0.3356,1191.4641,0.181811,33.971,-1992.6159239421,-2005.8042805951,-2017.659180623,-1850.76249442
CC1(C)CC2CC2C1O,1.3308,83.93,-0.2541,0.0666,0.3207,1120.9058,0.206104,36.621,-2165.024649201,-2179.8144088221,-2192.85530086,-2009.6352230401
OCC1CCC2OCC12,2.0382,77.44,-0.2422,0.0736,0.3158,1234.8919,0.184205,32.355,-1981.050933072,-1994.415619754,-2006.270519782,-1839.0236835571
C1C2C3OC3C3OC2C13,1.0446,68.85,-0.2444,0.0604,0.3048,816.5682,0.139166,25.139,-1695.235016279,-1706.7435313391,-1716.2258198381,-1577.75842888
CNC12CC(C1)OC2=O,4.6793,71.53,-0.2289,0.0136,0.2425,1023.9429,0.149047,30.327,-1753.0273401611,-1764.1518197131,-1774.227731726,-1630.068834138
Cn1c(ncn1)C2CC2,3.2867,78.98,-0.2362,0.0152,0.2514,1179.8096,0.149894,29.908,-1765.879979499,-1776.648661448,-1786.724573461,-1644.169588877
OC1C2CC1(O)CC=C2,2.349,75.26,-0.2336,0.0185,0.2521,990.8513,0.160365,32.143,-1859.3041469281,-1871.3196892601,-1881.988597278,-1729.528383129
CC1OC2CC2CC1O,1.8464,77.59,-0.2489,0.0777,0.3267,1092.3089,0.183627,33.616,-1982.7872504751,-1996.188332679,-2008.043232707,-1840.2711714491
Cc1c(=O)[nH]nc(n1)F,0.4818,64.17,-0.2531,-0.0872,0.1659,1076.3292,0.089157,27.309,-1346.787426196,-1353.664924836,-1360.7752293151,-1256.783182817
C1CC23OC4C2OC1C34,1.7183,69.82,-0.2335,0.0623,0.2959,826.5536,0.138512,25.512,-1684.6552145391,-1696.08152592,-1705.563814419,-1567.2620858371
CC(C=O)C1CC(=O)O1,4.5567,68.42,-0.2661,-0.0435,0.2226,1186.1385,0.133672,31.773,-1709.7800473901,-1719.251040727,-1728.733956735,-1595.0839523701
Cc1cc(nc(=O)[nH]1)F,6.7247,67.8,-0.2446,-0.0515,0.1931,1131.7406,0.101335,28.08,-1487.45988378,-1495.1217686701,-1502.8256966631,-1391.242046283
COC1CC11COC1=N,2.1091,75.0,-0.2464,0.0244,0.2708,1215.726,0.146708,31.993,-1728.7552920411,-1739.2434774671,-1749.31938948,-1606.85602121
C1N2CC3C4COC13C24,1.3145,73.88,-0.2177,0.0739,0.2916,844.7367,0.15146,25.62,-1744.9318465521,-1757.3025589781,-1767.378470991,-1620.6900846241
OCC12CC1(CC2)C#C,1.1429,83.84,-0.2321,0.0332,0.2653,1234.8695,0.157976,34.641,-1873.569936534,-1884.7477543511,-1895.416662369,-1745.563748115
CC1CC1CCCC=O,2.9325,88.32,-0.2466,-0.0183,0.2283,2221.9802,0.203579,37.672,-2166.2118962291,-2179.9687760361,-2193.009668074,-2013.6581832391
CC12OC3C=CC1CC23,1.48,78.66,-0.2304,0.0057,0.2361,910.3506,0.160883,29.435,-1894.1302689191,-1906.666016212,-1917.334296721,-1764.141779569
CC(=O)OC1CC2OC12,0.9927,68.86,-0.2621,0.0132,0.2753,1287.2615,0.133866,30.701,-1681.3269068031,-1690.9924279301,-1700.475343938,-1566.889345491
OC1CCC11CCC1O,1.7095,78.19,-0.2455,0.0647,0.3102,1125.6971,0.182258,35.033,-1971.048439612,-1984.04540602,-1995.900306048,-1829.1981476351
Cc1ccc([nH]1)N2CC2,1.6613,85.93,-0.1743,0.0512,0.2255,1356.9226,0.160297,32.441,-1871.315924206,-1882.7811411451,-1893.450049163,-1742.886794721
C1OC11CC=CC2NC12,1.3348,76.63,-0.2314,0.0106,0.242,1011.416,0.149527,29.252,-1778.101344783,-1789.564679195,-1799.640591208,-1654.989726564
CCc1c(c[nH]n1)CO,1.8623,78.03,-0.2266,0.0319,0.2585,1308.252,0.15988,33.798,-1828.02156826,-1838.9490099861,-1849.617918004,-1700.5644502161
NC(C#N)C1C2CC1O2,2.8589,72.75,-0.2513,0.0184,0.2697,1214.6231,0.136571,30.581,-1641.429884583,-1651.4060226651,-1660.888938673,-1525.965091038
CCC(C)(C)N(C)C=O,4.1364,86.63,-0.2342,0.0339,0.2681,1415.3652,0.21528,41.05,-2195.2222648081,-2209.6072811241,-2223.241169167,-2034.8253168271
CC12CC(C#N)C1C2O,4.267,76.39,-0.2654,0.0279,0.2933,1135.6983,0.147238,32.918,-1793.7162787391,-1804.243997232,-1814.319909245,-1671.560984236
C1C2CC3=CC=NN3C12,2.9612,77.82,-0.2295,0.0275,0.257,969.7337,0.140519,26.049,-1749.8885401431,-1761.0218048211,-1770.50409332,-1632.8543465891
CC12CNC1(CN2)C#C,1.2866,82.15,-0.2218,0.0247,0.2465,1059.3871,0.158718,34.114,-1813.843629914,-1825.1952677241,-1835.864175742,-1685.032347448
c1[nH]c(c(n1)C=O)CO,7.3615,71.74,-0.2373,-0.0355,0.2017,1233.3177,0.113326,29.364,-1539.3310327381,-1547.450999198,-1555.747923196,-1437.0740486251
CCCC12CC1C(=O)O2,4.44,76.76,-0.2714,0.0049,0.2763,1479.0724,0.158187,32.711,-1868.1288059951,-1879.4603635171,-1890.129271535,-1740.1169699951
Cc1c(nc[nH]1)C#C,4.3564,73.24,-0.2098,0.0088,0.2186,909.8694,0.107623,27.581,-1475.495169677,-1483.2511809171,-1490.955736419,-1381.604135552
CCC(O)C(=O)NC,4.0418,69.5,-0.2539,0.023,0.2769,1243.2594,0.163929,34.215,-1750.3008135561,-1761.011137168,-1771.680672695,-1625.095825313
O=CN1C2CC2OC1=O,6.5467,63.29,-0.2702,-0.0272,0.243,1010.2528,0.10125,26.639,-1475.597453644,-1483.504694553,-1491.207995037,-1379.104767205
CN=C1N=CNC(C)=N1,6.3896,83.81,-0.2142,-0.0265,0.1877,1271.9845,0.136413,31.584,-1666.830193885,-1676.368330685,-1685.851246693,-1551.559300621
N=C1CC2CCC2CO1,3.4133,79.82,-0.2486,0.0341,0.2827,1165.7656,0.174299,30.24,-1933.428020044,-1946.4118087631,-1957.673712786,-1797.554123783
CC(OCC=O)C1CC1,3.0673,80.42,-0.2536,-0.0254,0.2282,1759.3852,0.178865,36.435,-1977.81424165,-1989.9377155301,-2001.791988049,-1838.2079218571
CC(=O)C(=O)C#CC#C,0.9085,85.82,-0.2549,-0.111,0.1439,1630.4135,0.084508,32.503,-1467.145534923,-1472.65694647,-1479.767878458,-1380.3309197911
CC12OC1CNC2=O,3.8106,61.07,-0.2411,0.0132,0.2543,801.2029,0.119385,26.821,-1492.6977014031,-1501.526753033,-1509.82430454,-1391.644279552
NC12CC=CC1OC2=O,4.4173,68.6,-0.2532,-0.0114,0.2418,954.6833,0.125714,28.982,-1642.4389190551,-1651.9105399011,-1660.800459904,-1532.76603358
C#CCOCC1CN1,2.6116,72.17,-0.2478,0.0287,0.2766,1476.0795,0.140366,30.611,-1597.4841742951,-1607.114554918,-1616.598098435,-1485.245404519
COC1(CC1)C1OC1C,1.1423,79.32,-0.2476,0.0876,0.3353,1194.9157,0.180096,36.098,-1958.6281539751,-1971.2122194611,-1983.067119489,-1817.377133093
O=C1OCC11CC1C#N,6.5289,67.19,-0.2904,-0.0213,0.2691,1073.7206,0.101091,27.831,-1510.9525657221,-1518.557974802,-1526.261275286,-1415.103076008
O=CNC1COC1C=O,2.281,67.04,-0.2582,-0.0546,0.2036,1241.6535,0.123186,30.116,-1576.34025854,-1585.082086419,-1593.972006422,-1468.37106
C1C2OC=NC3CC3C12,1.923,75.62,-0.2325,0.0037,0.2363,951.0222,0.150022,28.712,-1779.475589493,-1791.074465849,-1801.150377862,-1656.107320093
CC1(C)C2(O)CCC12O,2.3756,78.81,-0.2168,0.0595,0.2763,1084.0088,0.179413,38.33,-1966.6527390671,-1978.9337177061,-1990.7886177341,-1825.315749452
CC(C)(O)C1(CN1)C#N,5.0462,75.45,-0.2668,0.0223,0.2891,1105.4321,0.157137,36.763,-1809.4322416441,-1820.145075292,-1830.81398331,-1680.9227910071
CC(C=O)N1C=NN=N1,3.6627,66.75,-0.2845,-0.062,0.2224,1190.9276,0.111813,28.441,-1457.611790686,-1465.738659745,-1474.034956234,-1355.511056314
C1CC11CC2C3CN3C12,1.6608,81.82,-0.2195,0.0714,0.2909,1024.848,0.172509,30.154,-1921.3032911461,-1934.5525161721,-1945.813792686,-1784.9405653741
CN=C1C=NNN=N1,1.751,68.58,-0.235,-0.0679,0.1671,894.67,0.096144,24.971,-1215.966232403,-1223.026963671,-1230.138523168,-1128.227924023
C1NC2C3CC12OC=N3,1.8634,72.11,-0.2292,0.004,0.2333,861.2949,0.138863,26.898,-1618.8320304751,-1629.953999991,-1639.436915999,-1501.338500333
OCC1C=CCCC1=O,1.6748,77.54,-0.2387,-0.0191,0.2196,1246.506,0.159777,32.614,-1879.0700529191,-1890.4731464671,-1901.142054485,-1750.8793768541
CCNc1ccc(o1)C,1.1996,86.12,-0.1721,0.0418,0.2139,1572.5826,0.170566,34.75,-1948.5698122141,-1960.3123881311,-1971.573664645,-1814.577815444
Cc1c(cco1)CCO,1.233,78.75,-0.2095,0.0238,0.2333,1455.962,0.158607,33.782,-1881.8041096321,-1892.7654368441,-1903.434344862,-1754.431077794
CC1(CNC=O)CO1,2.3971,65.87,-0.2541,0.0277,0.2818,1117.1983,0.140891,30.496,-1605.7327801,-1615.4014387721,-1624.884982289,-1493.298855025
CC(=O)CC1(CO)CN1,2.6994,75.32,-0.2434,-0.0158,0.2276,1210.2492,0.169338,35.885,-1870.2548064871,-1881.8574478971,-1893.11935192,-1735.870616592
CCCC(C=O)C(N)=O,1.5421,77.21,-0.254,-0.0462,0.2078,1576.5607,0.168616,36.905,-1909.3360670071,-1920.574125688,-1931.836029711,-1775.6766500071
C#CC1CC1OC1CC1,1.769,82.5,-0.2397,0.0523,0.2919,1389.1375,0.156819,34.287,-1862.35258565,-1873.4971454901,-1884.166053508,-1735.0322645681
c1c(onn1)OCCO,3.0763,65.73,-0.25,-0.0292,0.2208,1464.6803,0.1109,29.981,-1438.4903364381,-1446.412010054,-1454.708934052,-1336.5709521671
CC1C2CC2C1(O)C#C,1.1398,81.48,-0.2485,0.0335,0.282,1102.1341,0.156967,35.39,-1872.3299787501,-1883.4883437881,-1894.157251806,-1743.9171644991
O=CC12C3CC1CN2C3,2.7753,75.79,-0.2209,-0.0351,0.1858,978.9737,0.148643,28.48,-1765.723729758,-1777.0998404191,-1787.175752432,-1643.085253325
C(CO)C(=O)N,2.1536,46.39,-0.2471,0.0327,0.2798,722.9054,0.106736,25.021,-1193.542825797,-1200.304862781,-1207.417677296,-1111.826093781
C1CCC(C1)N2CC2,0.9938,78.76,-0.2298,0.0804,0.3102,1121.4369,0.190649,29.948,-1943.668966924,-1957.2884222601,-1969.143949797,-1805.384181085
CC12CC(O1)C=C2,1.6938,60.4,-0.2315,0.0033,0.2348,602.1921,0.125388,23.56,-1460.2423084141,-1469.9040644871,-1478.202243503,-1360.900731115
OC1CC1N1C=CN=N1,3.9269,71.43,-0.248,0.0012,0.2491,1128.1064,0.125586,28.493,-1558.6721151361,-1568.146246018,-1577.036166021,-1449.06888316
COCC12CC(O1)C2C,1.2918,80.03,-0.2346,0.0723,0.3069,1347.3712,0.180576,34.648,-1938.2523092361,-1951.023372404,-1962.877644923,-1797.166323221
O=CCN1C2C3NC2C13,1.7155,73.23,-0.2315,-0.0264,0.2051,1297.6117,0.135129,28.452,-1609.682321746,-1620.041240318,-1629.524156326,-1493.92950157
CCN=C1OC(C)C=C1,3.0851,88.03,-0.2311,-0.026,0.2051,1539.9426,0.170196,33.969,-1946.923228598,-1958.865352377,-1970.1272564,-1812.899228869
CC12NC1CC21CO1,1.4887,68.47,-0.2284,0.0772,0.3055,840.3348,0.141679,28.421,-1609.0648528901,-1619.5568033701,-1629.040346887,-1494.929750916
NC(=O)C12CCC1OC2,2.586,71.75,-0.2461,0.0144,0.2605,1076.2537,0.147772,31.755,-1748.118964763,-1758.6843337961,-1768.760245809,-1626.764371744
CCNC1C(C)OC1=O,4.8451,75.76,-0.2308,0.0086,0.2395,1361.2296,0.169812,35.172,-1887.914164765,-1899.624110214,-1910.886014237,-1753.327916972
CC12NC1C(CO)C2=O,4.5383,72.75,-0.2385,-0.026,0.2125,1206.9477,0.146472,33.157,-1729.8019770531,-1740.1357952651,-1750.211079769,-1607.917766438
CCC12CC(CC)(C1)O2,1.5315,86.77,-0.227,0.094,0.3211,1430.331,0.20406,37.0,-2136.626101897,-2150.9659375651,-2164.006829603,-1982.3053235631
COC1C(C)CC1=O,2.1754,68.81,-0.2257,-0.0244,0.2013,989.0128,0.151583,31.219,-1709.967672581,-1720.477820822,-1730.553732835,-1590.599773056
C1OCC23OC2C=CC13,1.8834,71.55,-0.2474,-0.0086,0.2388,952.3904,0.138078,27.049,-1725.7959595971,-1736.683868256,-1746.166784264,-1609.145801551
C1C(COC(=O)O1)CO,6.9453,65.4,-0.2771,0.0416,0.3187,1324.4823,0.136348,30.645,-1656.5622641181,-1666.253513114,-1675.736429122,-1541.308313597
Cc1nc(no1)C(=O)N,3.0294,65.05,-0.2631,-0.0502,0.2129,1245.7211,0.100571,29.582,-1429.8658527421,-1436.935369136,-1444.639297129,-1334.3897308831
Cc1c(n(nn1)C=O)N,6.6589,72.11,-0.2369,-0.0593,0.1776,1174.2049,0.112188,30.608,-1473.624565348,-1481.49854828,-1489.795472278,-1371.013666159
CC1=CCCC2(C)OC12,1.6843,84.67,-0.2269,0.0115,0.2384,1191.99,0.182365,34.389,-2048.3475082681,-2061.4919392911,-2073.346839319,-1906.3340639511
CCc1cc(c[nH]1)C,1.6867,79.98,-0.1898,0.0512,0.241,1188.3876,0.166056,31.712,-1860.253568045,-1871.7018422411,-1882.371377768,-1734.4499362161
CC1CCOCC=CC1,1.5336,87.06,-0.2413,0.0087,0.25,1282.2848,0.207463,35.171,-2162.9965401131,-2177.8597182871,-2190.900610325,-2007.745793441
CCCOC(C)C#CC,0.7433,93.21,-0.2401,0.049,0.289,2227.9236,0.201643,40.771,-2148.7213378721,-2161.583389845,-2174.624281883,-1998.062074553
C#CC(=O)C(=O)C#C,0.0014,62.7,-0.2692,-0.1167,0.1525,962.6831,0.056113,27.328,-1171.9703213951,-1175.803146367,-1181.135717849,-1105.913076474
CCOc1c(ocn1)N,1.0252,72.59,-0.2053,0.0079,0.2133,1374.3654,0.135766,32.133,-1651.420455372,-1660.837482935,-1670.320398943,-1536.452648955
c1c(c(ncn1)O)C=O,3.0983,68.8,-0.2624,-0.0814,0.1809,1061.8265,0.091272,25.892,-1436.117724909,-1443.224891843,-1450.335823831,-1346.098421314
C1CC2(CN=CO2)C=C1,2.1942,77.42,-0.2425,0.0071,0.2496,1078.4131,0.150079,28.446,-1820.1933934851,-1831.5550714391,-1841.630983452,-1697.746934806
c1c[nH]c(c1C#N)C=O,5.0457,76.84,-0.2572,-0.0792,0.178,1129.521,0.091391,26.755,-1486.2801668601,-1493.222926436,-1500.333858424,-1396.7377701051
COCC(=O)C(=N)OC,3.6329,71.35,-0.2387,-0.0595,0.1792,1578.2106,0.144499,34.878,-1695.0568037231,-1704.629453518,-1714.7053655311,-1574.467771684
CC(=O)OCC#C,1.5599,57.1,-0.2708,0.01,0.2808,962.1235,0.098562,26.681,-1310.437084844,-1316.946235701,-1324.058422707,-1226.997213114
OCC12CC1CCC2O,3.2304,77.8,-0.2472,0.0596,0.3069,1148.4816,0.183798,34.328,-1985.21884785,-1998.4147346111,-2010.26900713,-1843.052918846
OCC(C#N)N1CC1,5.1149,65.76,-0.2699,0.0213,0.2911,980.8289,0.130179,29.181,-1519.723259015,-1528.830924641,-1537.720844644,-1413.0040584031
OCC12CC1N=COC2,1.3645,71.89,-0.2364,0.0139,0.2502,1121.3171,0.149091,30.697,-1743.422687407,-1754.3495016241,-1764.425413637,-1620.8394317661
COCC(=N)NC=O,4.9761,64.72,-0.2511,-0.0217,0.2295,1245.6273,0.129936,29.744,-1500.46187026,-1509.17797027,-1518.0678902731,-1394.2955050771
CC(=O)N1CC1(C)C#N,5.1235,75.18,-0.2657,-0.0105,0.2551,1236.5098,0.133278,33.891,-1701.2289822471,-1710.272014446,-1719.754302945,-1586.701059639
CCn1c(cnn1)O,4.5833,62.93,-0.2321,0.0154,0.2475,891.8227,0.119514,27.407,-1427.027002026,-1435.532259012,-1443.829810519,-1326.631209607
CCC1(C)CCC=CC1,0.1858,93.31,-0.235,0.0335,0.2685,1321.8039,0.229846,38.0,-2359.296415529,-2375.5043454901,-2389.731229538,-2191.3084911751
CC1CCCOC2CC12,1.2584,84.72,-0.2327,0.0806,0.3133,1119.6002,0.208222,34.029,-2159.567203428,-2174.812534583,-2187.853426621,-2003.762366309
OCC1=CC2CC2C1O,2.0633,76.5,-0.2311,0.0101,0.2412,1212.7476,0.159661,33.017,-1852.5477575251,-1864.047487459,-1874.716395477,-1723.856329278
CCCC(O)(C#C)C#N,4.6029,78.81,-0.2927,-0.0121,0.2806,1378.2108,0.143279,37.68,-1782.9795997491,-1792.1807642161,-1802.25604872,-1663.048824651
C#CC12CCC1O2,1.885,61.33,-0.2444,0.0194,0.2638,690.8584,0.100677,23.691,-1315.4031910701,-1323.0613109061,-1330.173497912,-1229.826023686
CNc1c(c[nH]c1O)O,1.3311,71.46,-0.1713,0.0674,0.2387,1164.029,0.135887,34.654,-1645.481082687,-1654.664676902,-1664.14759291,-1530.027584304
C(CO)C(=NO)CC#N,4.7616,72.26,-0.2651,-0.0078,0.2573,1531.6704,0.133195,35.169,-1617.204272129,-1625.914097049,-1635.397013057,-1503.404259961
CC1C2C1C(=N)N2C=O,4.707,75.78,-0.2532,-0.0213,0.2318,1070.169,0.135705,30.766,-1686.412239739,-1696.2785637461,-1705.761479754,-1570.7736262011
CC12CC3CC1(O)C3O2,2.1861,74.18,-0.2317,0.0707,0.3024,932.7042,0.159438,31.383,-1840.6093988001,-1852.7127923921,-1863.38170041,-1710.7966119701
CC1OC(=O)C(C)C1C,4.2901,78.04,-0.2582,0.0181,0.2764,1199.0943,0.182185,35.271,-2028.137953414,-2040.976160045,-2052.831060073,-1886.3591974631
CC#CCC(O)C1CN1,3.0445,84.73,-0.2374,0.0442,0.2816,1808.2464,0.169572,36.314,-1894.1566242971,-1905.4593164051,-1916.721220428,-1761.0017245331
OCC1CC2CC2(O)C1,1.0066,77.73,-0.2367,0.0746,0.3113,1296.2153,0.182758,35.005,-1980.3280427041,-1993.342579364,-2005.197479392,-1838.4432377321
CC1(C)C2C(CO)CN12,2.6615,82.65,-0.2228,0.0702,0.293,1352.5711,0.193153,36.804,-2019.3496898691,-2032.7959527211,-2045.243848754,-1871.2939613911
OCC1C=CC2OCC12,2.044,75.71,-0.2404,0.0115,0.2519,1191.2621,0.16055,30.773,-1848.1169164761,-1859.9059280591,-1870.574836077,-1719.3407745141
OC1C2CC3C2C13O,1.218,63.66,-0.2412,0.0752,0.3165,769.5198,0.130675,27.576,-1548.4223831301,-1558.3251026591,-1567.215650171,-1440.54731094
CC1CNC(=O)C1O,3.6959,63.85,-0.2518,0.0247,0.2765,873.2346,0.143466,29.329,-1630.897773527,-1641.132445317,-1650.615988834,-1516.881270754
C1COCCOCC#C1,2.0707,78.59,-0.2415,0.0217,0.2633,1134.616,0.160288,31.856,-1826.5688849251,-1838.216706983,-1848.885615001,-1697.545504417
CNC(CC(C)O)C#N,4.0417,80.29,-0.2415,0.0273,0.2688,1565.6066,0.180866,38.587,-1940.668846395,-1952.4929984821,-1964.34789851,-1800.539184096
OC12CC3(O)C1CCC23,1.0329,74.51,-0.2506,0.0686,0.3192,979.9593,0.160075,31.776,-1841.9968211991,-1853.977850536,-1864.646131045,-1712.359736889
CCC(OC(C)=O)C=O,3.031,73.27,-0.2581,-0.0284,0.2297,1346.5014,0.155018,35.885,-1844.2809539591,-1854.535706037,-1865.204614055,-1717.63018498
OCC1C2OC(=N)C12O,2.2974,66.66,-0.249,0.0036,0.2526,1142.1893,0.122822,31.911,-1542.8726935341,-1551.678527331,-1560.568447334,-1433.930228535
CC1N(CC1=O)C(N)=O,3.1065,70.58,-0.2513,-0.0345,0.2168,1230.9636,0.134808,33.092,-1666.3049688521,-1675.683090857,-1685.166006865,-1551.017132845
CC12C3C1N1C4C1C2C34,1.6955,76.56,-0.2357,0.072,0.3076,862.6121,0.149971,26.64,-1809.142959995,-1821.2457260781,-1831.321638091,-1685.4565435321
COCC12NC1C1NC21,3.5804,76.36,-0.1962,0.0694,0.2656,1336.2641,0.158623,31.982,-1731.9687656301,-1743.531873973,-1754.200154482,-1603.10351739
CC1C(=O)CC2NC12C,4.0111,78.6,-0.2368,-0.0109,0.2259,1108.4857,0.170683,33.765,-1939.7476631831,-1952.041819511,-1963.303723534,-1804.247762286
CC1CCC11COC1=O,4.1508,75.05,-0.2643,0.0064,0.2708,1132.123,0.159498,31.632,-1874.671214829,-1886.2525209331,-1896.921428951,-1746.0776779861
CN1CC(=O)CC12CC2,2.8066,79.42,-0.2111,-0.0156,0.1955,1169.102,0.170261,33.31,-1926.665355551,-1939.070580972,-1950.331857486,-1791.191182523
CC12COC1CC2=NO,1.417,75.88,-0.244,-0.0004,0.2436,1152.7064,0.146073,32.485,-1703.0751137251,-1713.6436203031,-1723.719532316,-1580.8633434121
COC1C2CC1(O)CC2,2.1028,78.23,-0.2492,0.0867,0.3359,1144.2927,0.183365,33.521,-1975.4027245631,-1988.7316432321,-2000.58654326,-1833.1294915201
CCC(C)OCCC=O,2.9422,84.6,-0.2519,-0.0246,0.2273,2045.1669,0.201738,39.406,-2119.4850660531,-2132.729898516,-2145.770790554,-1967.415162502
c1c(n[nH]c1O)C2CC2,2.5528,75.49,-0.212,0.043,0.255,1317.4332,0.137447,30.932,-1693.769782764,-1703.771021206,-1713.253309705,-1578.004412408
CNc1cocc1N,1.7551,67.63,-0.1879,0.0418,0.2297,974.4859,0.13206,29.358,-1543.720458193,-1553.004453848,-1561.89500136,-1436.479797602
Cc1c(n[nH]n1)CCO,0.9947,73.85,-0.2472,0.0008,0.248,1401.6812,0.148596,32.564,-1709.594304726,-1719.785678395,-1729.861590408,-1588.150605429
Cc1ccoc1CC#N,4.3456,75.96,-0.2317,0.0016,0.2334,1226.9288,0.124385,30.347,-1707.1852976751,-1716.0551373901,-1724.945057393,-1599.3014403591
CN1CC11C2CC1O2,1.6252,69.12,-0.2351,0.0807,0.3158,863.0489,0.141602,27.412,-1577.568293653,-1588.2648120671,-1597.748355584,-1463.242428943
CCN(CC=O)C(=O)N,3.1185,74.26,-0.2362,-0.0474,0.1888,1308.8005,0.158054,35.726,-1791.8808149141,-1802.437398821,-1813.106306839,-1664.171438252
C1C=CC23NC12CC=C3,1.6021,80.18,-0.2179,-0.0009,0.217,928.2102,0.150672,28.056,-1843.930803937,-1855.8064117621,-1865.882323775,-1720.3968721611
CC12CC1OC2=N,2.6062,58.81,-0.2582,0.0219,0.2801,650.2931,0.113308,24.01,-1359.832710797,-1368.2614116851,-1375.966594696,-1267.4200878761
C1C=CC2CCCCC12,0.2312,90.24,-0.2329,0.0273,0.2602,1215.4896,0.210206,31.804,-2237.771140062,-2253.4921230391,-2266.532387568,-2081.820093346
O=C1C2COC1CCC2,2.4466,73.76,-0.2324,-0.0195,0.2129,949.3797,0.162261,29.071,-1883.5780775751,-1895.911139461,-1906.580047479,-1753.835571753
CCC1CCNCC1=O,3.1647,82.57,-0.2224,-0.0131,0.2093,1326.4057,0.195611,34.732,-2069.354627061,-2083.1679826781,-2095.615878711,-1921.0397373661
c1[nH]c(c(n1)CO)C=O,2.1078,71.45,-0.2452,-0.0551,0.1901,1153.0712,0.114168,28.981,-1545.3858670791,-1553.666475843,-1561.963399841,-1442.797558214
CC12C3C4CC1(O)C2N34,1.1475,73.82,-0.219,0.0636,0.2827,925.3136,0.148172,30.161,-1763.2770721671,-1774.6412601571,-1784.71717217,-1639.985986374
CC1(C)OCC1CO,2.3791,70.78,-0.2389,0.069,0.3079,1066.5314,0.174877,33.914,-1826.9340951631,-1838.826018222,-1850.088549754,-1694.795759979
C1CC11C2C3C=CC2N13,1.5846,80.7,-0.2172,-0.0061,0.2111,1013.1754,0.149011,28.099,-1786.1083596231,-1797.9613771241,-1808.037289137,-1662.6616515981
CC(C)N1C2CC1C2=O,1.9924,80.81,-0.2458,0.0043,0.2502,1165.2573,0.169505,33.798,-1893.82843709,-1906.0215644691,-1917.283468492,-1758.718846791
CC1CC11NC(C)C1=O,2.4612,81.98,-0.2287,-0.0204,0.2083,1255.6877,0.169312,34.991,-1920.514512333,-1932.335526875,-1943.597430898,-1785.912576815
C1C=CC(=O)C=CN1,5.7965,71.73,-0.2162,-0.047,0.1692,877.6563,0.121458,26.123,-1541.4262852891,-1550.4272743851,-1558.724825892,-1440.586844007
CC12NC1(CC2O)C=O,1.3258,74.53,-0.2435,-0.0398,0.2037,1125.4436,0.146596,32.867,-1734.849659449,-1745.380515487,-1755.4564275,-1612.4897970121
OC12C3CC4CC(C13)C24,1.3319,77.26,-0.2335,0.0787,0.3122,925.871,0.16191,28.681,-1887.075812741,-1899.7803599551,-1910.449267973,-1756.9643316271
N=C1CC2CNC(=O)N12,6.305,71.17,-0.2471,0.0062,0.2533,1004.9427,0.127247,27.782,-1598.1989070461,-1607.8443478851,-1616.734267888,-1488.228582305
OC(COC=O)C=O,4.1705,56.51,-0.279,-0.0611,0.2179,1202.1428,0.104232,28.377,-1372.1262396161,-1379.297412468,-1387.00196797,-1279.228552238
CNC1C(O)CC1C#N,3.6394,76.12,-0.2266,0.0179,0.2446,1172.0671,0.159207,34.445,-1806.414550863,-1817.362072877,-1828.030980895,-1678.216972199
N=C1OCCC2(CC2)O1,4.6109,74.22,-0.2398,0.0497,0.2894,1092.2482,0.148631,30.329,-1751.338085933,-1762.40922722,-1772.485139233,-1628.778048125
NC1(C#N)C2OC(=O)C12,1.1305,64.01,-0.2918,-0.0357,0.256,1068.3903,0.088897,28.355,-1381.791133234,-1388.531207403,-1395.642139391,-1292.011538077
OC12CC(C1)CC2C#N,4.5923,75.45,-0.2738,0.0273,0.3012,1032.8666,0.149295,30.629,-1806.0957762911,-1817.2522588021,-1827.328170815,-1683.293520009
OC1CC1C1CC(=O)O1,3.985,68.39,-0.2435,-0.0014,0.2421,1176.485,0.13563,30.625,-1689.1488064881,-1699.1902055061,-1708.672494005,-1573.5497260171
CC(O)C#CC1CCC1,1.8746,90.23,-0.2447,0.0362,0.2809,2005.146,0.181372,36.552,-2014.9677945221,-2027.248145652,-2039.10304568,-1876.073697444
C1CC1C12CC=CC1O2,1.7345,79.58,-0.2404,0.003,0.2434,1143.8426,0.159963,30.47,-1898.7525002131,-1910.8389510621,-1921.50785908,-1769.7253546511
CCC(C=O)N=COC,2.5686,81.67,-0.2432,-0.0243,0.2189,1649.7759,0.166686,36.886,-1877.0808493891,-1887.956835377,-1899.2187394,-1744.250999287
c1c(non1)C2COC2,2.5698,66.08,-0.2696,-0.0485,0.2211,1164.8365,0.113657,25.845,-1470.6501726881,-1479.434671179,-1487.731595177,-1368.005388013
CC(C)CC1(CC1)OC,1.0099,89.05,-0.2451,0.0785,0.3236,1445.6209,0.226289,40.934,-2277.34938771,-2292.6681374181,-2306.895021466,-2110.5242375331
CCC12CC1(C)CC2C,0.306,93.4,-0.2342,0.0853,0.3194,1298.229,0.228009,39.178,-2334.7896790431,-2350.6499690181,-2364.876853066,-2167.4073008741
CC1OC(=O)CC1(C)O,4.9331,70.98,-0.2598,0.018,0.2778,1120.942,0.157678,34.664,-1846.4810005131,-1857.691448798,-1868.3603568161,-1717.6163797821
C#CC12CC1COC=N2,2.398,76.22,-0.2312,0.0092,0.2404,1055.4385,0.124647,29.682,-1650.2275607631,-1659.6445883261,-1668.534508329,-1540.8270141941
CCC(=O)N1CCC1=O,1.8908,75.22,-0.2578,-0.0283,0.2294,1328.9902,0.146504,32.596,-1791.2307155901,-1801.363103413,-1811.438387917,-1670.370599663
CC1CC2CC2OC1C,1.2871,84.73,-0.2384,0.0772,0.3156,1156.6622,0.206641,35.37,-2162.8509580251,-2177.7072336001,-2190.747498129,-2007.5368329441
c1c(c(c(nn1)F)N)F,4.7584,60.84,-0.2454,-0.0387,0.2067,1001.1974,0.077136,27.057,-1251.499557037,-1257.692443358,-1264.210379341,-1167.815584306
CC1C(=O)CC11COC1,1.1903,75.32,-0.2426,-0.0256,0.217,1193.0037,0.157527,32.413,-1852.6638466901,-1863.976578942,-1874.644859451,-1724.8364983361
O=C1CC2CCC2=C1,4.1397,72.99,-0.2328,-0.0378,0.195,905.8308,0.132097,25.493,-1645.659295243,-1655.816155917,-1664.706703429,-1538.114920296
OC1CC2CC1OC=N2,1.7529,69.8,-0.2541,0.0138,0.268,911.8448,0.151248,28.488,-1763.4182616921,-1775.0353358091,-1785.111247822,-1639.864877137
CC1(C)CCC11CCO1,1.4616,85.0,-0.2341,0.0798,0.3139,1148.4225,0.204819,36.334,-2153.8499689291,-2168.3975100761,-2181.438402114,-1999.1351149431
CC1C2C3N2CC13C,1.9533,74.04,-0.2309,0.0806,0.3116,835.0913,0.165715,29.323,-1790.204110866,-1802.4405363661,-1813.110071893,-1662.8492767891
CC#CC1CC2(C)CC12,0.1912,92.94,-0.2363,0.058,0.2943,1629.1905,0.18115,35.804,-2062.910109631,-2075.4107164201,-2087.265616448,-1923.172640457
Cc1cc(c([nH]1)C)NC,1.4309,89.99,-0.1584,0.0517,0.2101,1410.7195,0.182088,37.365,-2015.071333507,-2027.210495112,-2039.064767631,-1874.460371805
CC12OC3C1C2C3O,0.435,63.94,-0.2249,0.0718,0.2967,844.2067,0.129745,27.446,-1541.0610750511,-1550.896023608,-1559.785943611,-1433.316524733
CC(C#C)C1(C)CCO1,2.0452,83.92,-0.2407,0.0507,0.2913,1226.4214,0.179706,37.398,-2010.7848195281,-2023.1649445891,-2035.019217108,-1869.9674073651
COCC1CCCCC1,0.8976,90.1,-0.2497,0.0891,0.3388,1694.0592,0.230644,36.58,-2301.2311252321,-2317.3976395991,-2331.624523647,-2133.632256458
c1coc2c1[nH]c(n2)N,3.9285,71.58,-0.1795,0.0197,0.1991,1048.4624,0.104551,27.105,-1476.295243652,-1484.387599716,-1492.091527709,-1379.031976161
CC(CO)C1(CO1)C#C,1.1756,77.4,-0.2611,0.0217,0.2827,1269.8842,0.155511,37.03,-1822.3570445171,-1832.848994997,-1843.517903015,-1694.897416437
CC(C)c1ccn[nH]1,2.7241,73.45,-0.231,0.0278,0.2588,1017.947,0.155449,29.643,-1735.7852753681,-1746.7321698731,-1756.808709395,-1616.1249566491
CC1N2CC1(CCO)C2,1.6368,82.8,-0.2234,0.076,0.2995,1469.0718,0.194038,35.388,-1999.379843453,-2012.9967887531,-2025.444684786,-1851.566333449
CC1(C)OC(=O)OC1=N,3.0491,66.34,-0.2935,-0.0121,0.2813,1048.1082,0.123208,31.04,-1622.9767274201,-1631.922495724,-1640.812415727,-1513.705447705
CC12C3C(C=O)C1CN23,2.5031,77.24,-0.2494,-0.0239,0.2255,1124.2105,0.147301,30.169,-1766.8651686291,-1777.893639304,-1787.969551317,-1644.4394177471
CCC(C)C1CCCO1,1.418,89.11,-0.2374,0.0814,0.3188,1554.9308,0.22915,37.947,-2301.4783637781,-2317.2049943361,-2331.431878384,-2134.9688506281
CN(C)C1C(N)C1C#N,5.0147,80.91,-0.2302,0.031,0.2612,1198.634,0.170403,36.366,-1863.572463146,-1875.114236183,-1886.375512697,-1728.6241426601
CC1C2CC3(COC3)N12,2.714,78.14,-0.2343,0.0698,0.304,1104.9938,0.17128,31.566,-1881.7187684081,-1894.3881751181,-1905.650079141,-1745.9565687491
C1OC2C=CCCC12,2.0214,72.3,-0.2402,0.0128,0.253,864.8021,0.156753,26.119,-1759.687093178,-1771.533835589,-1781.610375111,-1638.882825552
CC1OC1C1(O)CCC1,1.6426,78.14,-0.2586,0.0692,0.3278,1176.5296,0.180789,35.61,-1967.1221157991,-1979.891923949,-1991.746823977,-1825.6627619291
N#CC1CCCCO1,4.9675,68.82,-0.2715,0.0187,0.2902,1005.8535,0.144316,27.364,-1665.951681285,-1676.544033205,-1686.027576722,-1551.918235769
CC1CC11CC2(C)NC12,1.614,87.96,-0.2159,0.0826,0.2985,1311.3077,0.193599,35.571,-2070.997445623,-2084.8584919241,-2097.305760448,-1922.5344638041
C(#N)c1c(noc1N)N,1.9465,68.41,-0.2321,-0.0099,0.2222,1081.3407,0.090534,30.211,-1354.439898451,-1360.901986133,-1368.012290612,-1264.456362869
CC12CC1(C=O)C(=O)C2,3.2095,75.59,-0.245,-0.0406,0.2044,1081.5308,0.133898,31.819,-1744.4480371131,-1754.1612489241,-1763.6441649321,-1629.155181034
NC1=CC(=CN1)C1CO1,2.6074,76.88,-0.1865,0.0453,0.2318,1368.9365,0.137292,31.291,-1692.300156686,-1702.117534991,-1711.600450999,-1576.854188411
CCC1NC(=O)C11CN1,5.1317,77.33,-0.238,0.0224,0.2604,1277.6617,0.159091,33.506,-1810.7023198601,-1821.8657049701,-1832.534612988,-1682.273817884
CC(O)C(=O)C(O)C#C,1.6919,70.57,-0.2697,-0.0485,0.2212,1256.5699,0.131616,36.354,-1667.6227377521,-1676.399078626,-1685.881994634,-1553.397901991
Cc1c(coc1N)N,1.6174,68.17,-0.1824,0.0394,0.2218,939.2789,0.130847,30.963,-1554.575108875,-1563.449968662,-1572.340516174,-1447.843358083
Cc1cc(c[nH]1)C(=O)N,5.2621,78.7,-0.2109,0.0016,0.2124,1359.8986,0.137259,32.601,-1741.5934986721,-1751.1906213181,-1760.6735373261,-1626.2843273591
Cc1cnn(c1N)C=O,5.9597,76.26,-0.2245,-0.0375,0.1871,1198.5728,0.124823,31.206,-1600.887155602,-1609.6515738051,-1618.541493808,-1491.784675808
CCC1(CC=O)CN1,3.326,71.83,-0.2371,-0.0185,0.2185,1137.4255,0.163796,32.204,-1767.318857636,-1778.5255408671,-1789.195076394,-1642.0028003001
CC(O)C1CC(C)CO1,1.9409,81.81,-0.2484,0.08,0.3284,1432.9313,0.205534,37.071,-2123.8481361301,-2138.1032580831,-2151.144150121,-1969.460841842
CCC(OC)C(C)CO,1.1744,85.62,-0.2439,0.0765,0.3203,1626.3867,0.225823,42.483,-2231.82988485,-2246.571953787,-2260.798837835,-2065.710054789
O=CCOC12CC1CC2,2.6848,76.99,-0.2523,-0.0285,0.2238,1563.1389,0.156961,32.448,-1838.711184075,-1849.937320085,-1860.606228103,-1711.312424368
CCN(C=N)C(=O)C,2.0807,71.75,-0.2475,-0.013,0.2344,1048.5517,0.153323,32.14,-1691.454902063,-1701.821978252,-1711.898517774,-1571.772620529
C1CC1NC(C=O)C=O,2.0831,74.31,-0.2316,-0.0541,0.1776,1425.6521,0.144774,33.275,-1739.7436021401,-1749.813239063,-1759.888523567,-1619.064836314
C#CC12CC3C=CC1C23,0.7244,85.23,-0.2189,0.0034,0.2223,1034.8852,0.136852,29.269,-1801.589634162,-1812.2861525761,-1821.769068584,-1685.4559160231
OC12CCC1CCC=C2,1.1518,83.47,-0.2412,0.0195,0.2606,1082.0623,0.184135,32.955,-2041.6388095491,-2055.2055541291,-2067.059826648,-1899.2400747061
O=CCC1OCC1C#C,3.4357,75.27,-0.2469,-0.0248,0.2222,1373.626,0.13309,32.401,-1705.379326773,-1714.6457521761,-1724.128040675,-1591.785765066
CC1(O)C2CC(O)C1O2,2.9583,70.33,-0.2437,0.0637,0.3074,1011.4868,0.158304,33.726,-1788.9352876681,-1800.4776882141,-1811.1459687231,-1659.461355698
CNc1ccc(o1)CO,2.8228,78.16,-0.1807,0.0277,0.2084,1361.2866,0.14755,33.397,-1759.6670128901,-1769.7893605691,-1779.865272582,-1638.609859137
COc1ccc([nH]1)OC,0.0515,76.81,-0.1629,0.0772,0.2401,1492.1118,0.147033,33.628,-1756.6706574151,-1766.7961426391,-1776.872054652,-1635.114006498
CC1(CC1)C1C2CC1O2,2.0406,81.59,-0.2323,0.079,0.3113,1172.391,0.182159,32.904,-1982.90333964,-1996.3847429961,-2008.239643024,-1840.8804826881
O=CC12OC1CC21CO1,3.1517,66.89,-0.2569,-0.0486,0.2083,1043.7747,0.110112,28.694,-1518.5680149461,-1527.010521032,-1535.30744503,-1416.021121675
OC1C2C3CC1CCC23,1.6879,79.67,-0.2513,0.0746,0.3259,986.3349,0.186866,30.477,-2050.135908918,-2064.2134458241,-2076.068345852,-1907.198771353
COC1(C)OC(=N)C=C1,3.1606,76.67,-0.255,-0.0379,0.2171,1138.155,0.146502,32.938,-1761.6593539651,-1772.136871738,-1782.212783751,-1639.500294408
CC1CC2CC=C(C)C12,0.246,91.19,-0.2233,0.0327,0.256,1175.6289,0.206962,34.648,-2226.320983339,-2241.2776603541,-2254.318552392,-2071.340693046
O=COC12CC1OC2=O,4.1511,59.68,-0.2911,-0.029,0.2621,1137.7466,0.087198,27.187,-1384.1719023801,-1390.888131207,-1397.999063195,-1295.1986562881
N=C1CCN1C(=O)C#N,4.21,71.18,-0.2821,-0.08,0.2021,1124.4735,0.101134,28.769,-1469.168623939,-1476.464671082,-1484.168599075,-1373.444636025
OC12C=CC3C1OC23,2.8188,60.58,-0.2278,-0.0115,0.2163,691.888,0.106679,24.727,-1404.4460906611,-1413.105087352,-1420.809642854,-1309.418637737
CC12CC=CC1(C)CO2,1.5855,82.68,-0.2381,0.0218,0.2598,1023.3342,0.182249,33.944,-2043.2879032011,-2056.5917215101,-2068.445994029,-1901.0077675591
OC1CC(O)C11CN1,1.6537,64.51,-0.2381,0.0596,0.2977,901.2403,0.141831,30.264,-1568.343283844,-1578.433628564,-1587.917172081,-1454.505621136
OC1(CNC1C#C)C=O,2.7017,72.89,-0.2435,-0.0508,0.1927,1134.8983,0.121691,32.763,-1586.36785236,-1595.004258727,-1603.89417873,-1477.879703877
C1CC23CCC4C2C1N34,1.5128,81.71,-0.2206,0.0995,0.3202,935.8016,0.175324,27.447,-1953.6777354741,-1967.4898360731,-1978.751112587,-1816.6580077791
c1c(oc(=O)o1)C=O,4.6225,52.96,-0.2747,-0.0855,0.1892,889.3559,0.060056,21.741,-1141.2631684801,-1146.253120048,-1151.5856915301,-1073.201032304
O=C1CC2(CCOC2)O1,3.364,68.02,-0.2623,0.0063,0.2686,1159.4998,0.136646,28.726,-1706.4617797981,-1716.75167238,-1726.234588388,-1590.77924063
COCC1C(O)CN1C,0.7361,80.54,-0.2179,0.0802,0.2981,1461.3075,0.192433,36.97,-1972.9930900031,-1986.1030080311,-1998.550276555,-1825.458821504
CCCCOCC(C)C,0.8449,94.93,-0.2483,0.0876,0.3359,2608.1063,0.249296,42.974,-2421.8967133691,-2438.2251250581,-2453.638001116,-2243.536692754
c1c(cncc1F)F,1.0083,55.31,-0.261,-0.0399,0.2211,846.3857,0.07252,21.873,-1220.257766454,-1226.4249249061,-1232.349864884,-1145.3934327181
OCC(O)C(=O)NC=N,1.4994,69.85,-0.2633,-0.0258,0.2375,1386.4915,0.135554,33.833,-1607.2852373661,-1616.474479162,-1625.95739517,-1492.010579048
CCC1CCC=C1C,0.256,84.53,-0.2235,0.0362,0.2596,1148.2846,0.200694,33.359,-2084.455003637,-2098.455356936,-2110.903880478,-1938.681525392
COCCC1CC(O)C1,1.6406,83.95,-0.2502,0.0764,0.3265,2095.5965,0.204213,37.544,-2097.3409009521,-2111.2220275411,-2124.262919579,-1943.9883690051
CC1OC(=O)NCC=C1,4.1497,74.52,-0.25,0.0022,0.2522,1147.1137,0.148633,31.49,-1776.670624263,-1787.344552353,-1797.4204643661,-1655.082597896
c1coc(c1N2CC2)O,1.4676,72.5,-0.1925,0.0311,0.2236,1151.1996,0.124045,30.018,-1612.9070904971,-1622.06683937,-1630.956759373,-1504.017963763
OC1CN2C=CC(O)=C12,2.2264,73.93,-0.1933,0.0328,0.2261,1107.8957,0.125216,30.196,-1616.36278256,-1625.611010202,-1634.500930205,-1506.990473896
C(C=O)C(C=O)(C=O)O,2.379,64.45,-0.2618,-0.0819,0.1799,1226.1617,0.106984,32.851,-1519.3517736871,-1526.568127187,-1534.865051185,-1418.802869072
CC(=O)C(=N)NC=O,1.7839,61.28,-0.2598,-0.0766,0.1831,1067.1142,0.106233,28.253,-1398.973584672,-1406.251434054,-1413.955989556,-1305.6096581071
CCOC(=O)N1CC1C,2.3543,77.71,-0.2515,0.0389,0.2905,1496.1286,0.169103,35.261,-1888.291297674,-1899.777849919,-1911.039126433,-1754.3281663181
OC1C2C1C1=CN=CN21,3.8562,71.72,-0.2181,0.0152,0.2332,1059.6407,0.114599,26.589,-1535.3043074851,-1544.389382787,-1552.6863067851,-1431.728926963
CC1=CC(CO)C2CC12,1.879,84.6,-0.2234,0.0196,0.243,1314.0237,0.182953,34.458,-2037.182240631,-2050.2344278311,-2062.089327859,-1895.592992398
OC1CCC2C3OC1C23,2.0714,73.15,-0.2321,0.0708,0.3029,990.4912,0.161727,29.605,-1841.3931575411,-1853.7663800031,-1864.4352880211,-1711.5433476801
O=C1NC2CC=CC2O1,5.215,69.12,-0.2587,-0.0008,0.2579,1013.617,0.127481,26.837,-1667.5838321941,-1677.4645889081,-1686.353881402,-1557.699476186
N#CC12CC1NCCN2,4.439,76.89,-0.2295,0.0308,0.2604,1095.6637,0.150554,30.825,-1742.168296916,-1753.2017876631,-1763.277072167,-1619.273796811
CC1(CCC(C1)(C)C)C,0.0324,94.88,-0.2938,0.07,0.3638,1348.609,0.25172,41.417,-2488.2965782041,-2505.8021967771,-2521.215072835,-2307.5595534971
CC1(NCC1=NO)C#C,0.84,79.11,-0.2379,-0.0053,0.2326,1194.362,0.133176,34.968,-1623.618041618,-1632.802890851,-1642.28517935,-1508.492730442
Cc1c(=O)cn[nH]c1N,6.2703,76.35,-0.214,-0.0293,0.1847,1088.571,0.125775,31.532,-1600.974379353,-1609.91199004,-1618.801910043,-1491.430760732
C1C2OC22CC1COC2,1.7828,73.4,-0.247,0.0687,0.3157,908.0809,0.162048,28.33,-1835.874843395,-1848.55993783,-1859.228845848,-1705.576364599
O=C1CC(=O)C2NC12,2.9727,58.88,-0.2508,-0.037,0.2138,801.3873,0.095915,24.229,-1358.2557806801,-1365.8034589321,-1372.91439092,-1270.246388412
CC12CC(C)(N1)C2C#N,5.3436,81.4,-0.25,0.0272,0.2771,1127.1097,0.158814,33.591,-1842.826388097,-1854.191203596,-1864.860111614,-1713.939804551
O=C1CN2C3COC3C12,3.0742,67.84,-0.2346,-0.0312,0.2034,915.7111,0.124859,26.592,-1580.67634573,-1590.646208722,-1599.536128725,-1470.6269548551
C1C2C=CC3(COC3)C12,1.9823,79.97,-0.2336,0.0092,0.2428,1070.9534,0.160995,29.267,-1894.5463073861,-1906.7915180121,-1917.459798521,-1765.5593224001
N=CN1CC(=O)C1C#N,3.003,70.53,-0.2577,-0.063,0.1947,1144.8594,0.100183,29.119,-1452.665137239,-1459.887765829,-1467.591066313,-1357.116851845
C1C2CCCC3OCC123,1.6628,81.6,-0.2378,0.0769,0.3147,1045.1826,0.185391,30.62,-2028.3450313841,-2042.3322069941,-2054.187107022,-1885.5446907811
OCCC1OC2CCC12,2.327,78.26,-0.2416,0.0729,0.3145,1461.7143,0.182719,33.406,-1961.93198886,-1974.9797834971,-1986.834683525,-1820.670927834
CC(C)C#CCC(=O)N,3.233,85.35,-0.2388,0.0297,0.2685,1957.894,0.167943,38.911,-1936.9747009121,-1947.6436089301,-1958.904885444,-1805.7042106751
O=C1CC(CN1)C#C,3.3382,67.51,-0.2434,0.0276,0.271,1028.5656,0.119703,27.758,-1534.6623657781,-1543.3370501941,-1551.634601701,-1434.235825418
CC1C2C3OCC1C23,1.5581,69.66,-0.2237,0.0915,0.3152,758.851,0.156009,26.256,-1744.479412563,-1756.467344499,-1766.543884021,-1623.2377711641
OCC(CO)C1CO1,2.2752,63.74,-0.2598,0.0692,0.329,1083.6341,0.152348,32.184,-1634.764483985,-1645.082614472,-1655.1591539941,-1515.3959569511
OC12CC3C(CC1)C23,1.1482,69.83,-0.2421,0.0756,0.3177,774.4406,0.155684,27.368,-1751.400836833,-1763.268287041,-1773.344199054,-1630.193708429
C1C(CN1)(C#N)C#N,4.7663,62.79,-0.2684,-0.0172,0.2512,864.7466,0.096677,25.845,-1345.320310154,-1352.300092761,-1359.411652258,-1257.889481184
CCC1=CC2OC1C=C2,1.8484,79.3,-0.212,-0.0117,0.2004,1138.5618,0.160123,30.654,-1898.4801613071,-1910.5308441431,-1921.199752161,-1769.521414226
OC12CC1(C#N)C1CC21,4.6746,74.34,-0.2505,0.0192,0.2697,992.3196,0.124809,29.731,-1656.2252917851,-1665.6937750861,-1674.583695089,-1546.7312463751
NC1=NC(=N)C=C(F)O1,4.6856,65.83,-0.2297,-0.0099,0.2198,1082.3201,0.090154,28.019,-1347.46890097,-1354.392835276,-1361.503767264,-1257.266364747
CCNC(C#N)C1CC1,3.2105,84.27,-0.2447,0.0329,0.2777,1573.2686,0.182122,36.266,-1985.837571724,-1998.1361206151,-2009.990393134,-1845.4625534061
CC1OC(=O)C2CC12,4.5476,64.35,-0.2607,0.0117,0.2724,853.5229,0.131645,26.466,-1612.1848276381,-1622.08566464,-1630.976212152,-1504.60342966
OC1CC2OCCC12,0.4053,65.86,-0.247,0.0547,0.3017,835.0408,0.155601,27.591,-1705.944084873,-1717.524135959,-1727.600675481,-1585.2496313221
C1CC2(CC=CC2)C=C1,0.207,88.52,-0.2332,0.0241,0.2573,1148.9537,0.184944,31.213,-2106.2615688961,-2120.062374333,-2131.917274361,-1964.1947863141
C#CCCCOCC#C,1.457,85.56,-0.2583,0.0302,0.2885,2359.4206,0.154875,37.221,-1860.8873521351,-1871.0542529531,-1881.722533462,-1734.895467606
O=C1C2CC3CC1C23,3.1605,67.63,-0.2346,-0.0148,0.2199,746.5749,0.132477,24.152,-1623.0921890761,-1633.5759819391,-1642.466529451,-1515.104165266
CC(O)C12NC1CC2O,2.6755,74.8,-0.23,0.0621,0.2921,1163.9166,0.170353,35.139,-1847.1580827241,-1859.15856484,-1870.420468863,-1711.817569113
OC1C2OC3CC2C13,2.001,62.9,-0.2409,0.0779,0.3188,727.133,0.133085,24.008,-1557.5651892601,-1568.222174607,-1577.11209461,-1449.035625183
CC1C(O)CNC1C#N,5.6591,74.89,-0.239,0.0344,0.2734,1084.3187,0.15984,34.063,-1820.5347583811,-1831.624724938,-1842.293632956,-1691.975107024
Cc1[nH]cc(c(=O)n1)O,6.4429,72.23,-0.2194,-0.0246,0.1948,1129.5184,0.113968,29.363,-1561.288200157,-1569.634069857,-1577.9309938551,-1458.988545432
C1CN1C(=O)CNC=O,1.8428,70.22,-0.2475,-0.0012,0.2463,1187.535,0.135726,31.663,-1651.572940059,-1660.97867246,-1670.461588468,-1536.823506774
O=C1NCC11NC1C#C,4.9101,73.83,-0.2423,0.0104,0.2526,1112.5925,0.111504,30.865,-1529.977383584,-1537.992556041,-1546.289480039,-1427.911162207
CCOc1cnnnn1,5.3541,71.13,-0.2562,-0.082,0.1743,1337.2753,0.111615,28.512,-1435.802087882,-1444.0745390291,-1452.371463027,-1333.0286638621
NC(C#N)C1C2CCN12,3.8445,75.62,-0.2438,0.0196,0.2634,1182.0684,0.149076,31.707,-1720.800360448,-1731.4460506331,-1741.521962646,-1598.838966226
CC#CC1OCC2NC12,2.6198,81.43,-0.2351,0.0467,0.2818,1424.1556,0.14763,31.459,-1766.5495316021,-1777.038972046,-1787.11425655,-1645.905278771
N#CC1CN2CCCC12,2.9038,78.25,-0.2303,0.0237,0.2541,1073.953,0.162548,29.565,-1868.569317313,-1880.665808306,-1891.334716324,-1739.375881866
CC1CC2(CO)OC12,1.8475,67.89,-0.2556,0.0716,0.3272,1049.3327,0.152766,30.446,-1687.7839744131,-1698.6536853111,-1708.730224833,-1567.8839472561
CC12OC34CCC(C13)C24,1.9199,78.97,-0.2242,0.0826,0.3068,992.0902,0.159904,29.535,-1853.8686639701,-1866.319697548,-1876.988605566,-1724.023246672
Cc1coc(c1C=O)N,2.4952,75.8,-0.1983,-0.024,0.1743,1145.412,0.124084,31.698,-1662.7971935421,-1671.680210946,-1680.570130949,-1553.613765087
CC12CC(=O)N1C2C#N,5.3353,70.64,-0.2678,-0.0357,0.232,1039.3143,0.111374,30.022,-1561.472687803,-1569.692428194,-1577.988724683,-1458.9075967711
OCC1CCC=C1C=O,2.7095,79.88,-0.2505,-0.0579,0.1926,1263.7328,0.159214,32.837,-1877.5841116071,-1888.8190327431,-1899.487940761,-1749.5214473781
OC12C3CN(C13)C2C#N,3.5567,68.65,-0.2453,0.0012,0.2465,956.7518,0.113179,28.119,-1515.431724964,-1524.2494814321,-1532.54640543,-1412.077855119
OC1CCOCCC1=O,2.3375,71.69,-0.2601,-0.0302,0.2299,1170.448,0.159864,31.982,-1824.3506406101,-1836.011640357,-1846.680548375,-1695.440211722
Cn1c(ccn1)COC,3.1677,79.97,-0.2355,0.0163,0.2517,1340.6034,0.15982,32.512,-1820.1067972431,-1831.1917437281,-1841.860651746,-1692.032210343
CCOCC1CN1,2.4705,65.76,-0.2439,0.0789,0.3228,1156.9204,0.159407,28.378,-1602.804195597,-1613.667003896,-1623.744170927,-1485.644500243
CC1=CCC2CC2(C)C1,0.2529,91.85,-0.2258,0.0348,0.2606,1254.5297,0.206524,35.695,-2228.8303918301,-2243.6496443741,-2256.690536412,-2073.7936257271
C1CN1CCC(F)(F)F,2.1517,62.17,-0.2443,0.0858,0.3302,1561.1654,0.132077,31.583,-1576.9840827741,-1586.572420294,-1596.055336302,-1462.432314824
CNC(=O)CC(=O)NC,3.2154,75.7,-0.2393,0.0147,0.254,1575.2035,0.158387,35.913,-1809.505032688,-1819.710211555,-1830.379119573,-1682.860538799
CC1OC2(C)CC12C#N,3.0629,78.23,-0.2548,0.0123,0.2671,1138.6718,0.146061,33.315,-1795.14009666,-1805.541058335,-1815.616970348,-1673.1881150731
CC1(O)C2CC1C1NC21,3.3382,77.66,-0.2333,0.0729,0.3061,963.3754,0.173086,30.93,-1892.8488955411,-1906.0912179681,-1917.353121991,-1756.107154333
OC1CC1CC#CC#N,5.9393,83.73,-0.2748,-0.0333,0.2415,1875.5841,0.123338,32.462,-1656.1135951831,-1664.6219897141,-1673.511909717,-1548.556670056
CC(=O)CC1(COC1)C,3.4897,78.4,-0.2416,-0.0187,0.2229,1361.897,0.179652,36.051,-1989.881867229,-2002.2186941691,-2014.073594197,-1849.5714823381
CC1(C)COCC2CC12,1.2226,84.36,-0.2438,0.0761,0.3199,1122.2979,0.206846,35.367,-2162.729221279,-2177.6727206051,-2190.712985134,-2007.195468048
c1c(=O)oc(c(n1)N)F,3.6907,64.66,-0.2168,-0.0846,0.1322,1052.3526,0.076728,27.513,-1280.0342737941,-1286.0351423611,-1292.5530783441,-1196.642720257
C1NC2=NCCCOC12,1.4008,77.87,-0.2209,0.03,0.2509,1080.0375,0.162542,29.792,-1805.345275527,-1817.493849767,-1828.162757785,-1675.473502851
NC1C(OC1=N)C#C,1.2495,66.4,-0.2501,0.0086,0.2587,975.5019,0.106521,28.732,-1382.74745695,-1390.230501775,-1397.935057277,-1289.079816029
CC(OC=O)C(N)=O,6.7774,59.64,-0.2619,-0.0006,0.2612,1050.1789,0.116785,30.617,-1458.1897264751,-1466.000958507,-1474.298510014,-1358.725157412
Cc1c(ncc(n1)O)F,2.231,68.57,-0.2382,-0.0507,0.1875,1107.1278,0.100736,28.334,-1476.917105071,-1484.54824202,-1492.2521700131,-1380.805944104
CC1OC(=N)C11CCC1,2.6752,80.05,-0.2566,0.0293,0.286,1134.6111,0.171213,32.867,-1925.810060784,-1938.144377688,-1949.405654202,-1790.520375402
CCNc1cocc1N,2.2329,79.44,-0.1809,0.0386,0.2194,1460.3931,0.159665,34.787,-1820.51028553,-1831.400076716,-1842.068984734,-1692.612028659
OC12CCC(C1)CCC2,1.3965,83.28,-0.253,0.0726,0.3256,1059.0813,0.209547,33.328,-2187.557869882,-2203.082442542,-2216.12333458,-2031.3395043321
CC12NC3C1C3(O)C2=O,3.7725,68.8,-0.2175,0.005,0.2226,978.3791,0.122875,30.96,-1587.057484751,-1596.2059384621,-1605.095858465,-1477.495668369
CC1C2OC(C)C(C)C12,1.3162,84.77,-0.2327,0.0757,0.3084,1147.0784,0.206078,36.015,-2160.369787439,-2175.057890602,-2188.09878264,-2005.331138809
CC1C2NC2C1=O,3.6452,57.76,-0.235,-0.0176,0.2174,657.3511,0.113362,23.815,-1356.212611376,-1364.632527138,-1372.33708264,-1263.885329679
C1C2CC=C3C=CCC123,0.5706,89.29,-0.1999,-0.0111,0.1889,1002.5794,0.162259,28.745,-1971.647710707,-1984.2788393681,-1994.947747386,-1841.9284227181
C#CCCOCCCO,2.2769,83.08,-0.257,0.0548,0.3118,2644.163,0.178997,38.499,-1956.0635246921,-1967.646085814,-1979.500985842,-1817.0740462461
C1C(=NO)C(=CN1)C#N,6.4348,77.15,-0.2075,-0.0428,0.1646,1113.7545,0.101894,29.663,-1443.384279129,-1450.715466776,-1458.419394769,-1347.236095131
CC12OCOC3C1NC23,1.0657,70.98,-0.2414,0.0796,0.3211,932.5196,0.149467,28.583,-1706.7604740821,-1718.39574596,-1728.471030464,-1583.028876971
OC1CC11COC(=O)N1,5.9639,65.8,-0.2449,0.054,0.2989,1180.0168,0.124548,30.299,-1589.2600413411,-1598.4103775791,-1607.300297582,-1479.910323001
C1C2N1CC1=C2C=NO1,2.3768,70.19,-0.2331,-0.0162,0.2169,959.2411,0.115838,24.684,-1536.60638866,-1546.0905596861,-1554.387483684,-1432.591124329
C1C2OCCC3CC12C3,1.4494,82.04,-0.232,0.0835,0.3155,983.8743,0.185489,30.471,-2008.8633869701,-2023.0294026451,-2034.884302673,-1865.696581111
CN1C2CC1C2O,2.0425,61.78,-0.1989,0.0725,0.2713,658.8006,0.13655,25.697,-1442.830188682,-1452.859665029,-1461.75084005,-1337.125670123
CC12CN(C1)C(C2)C#N,4.9198,79.36,-0.2483,0.0203,0.2686,1137.853,0.161319,30.913,-1856.0693380331,-1868.0522498971,-1878.721157915,-1726.584110901
CCC(O)C1(CC)CN1,1.7687,85.29,-0.2364,0.0562,0.2926,1495.3031,0.216103,40.2,-2163.4765844981,-2178.007810411,-2191.641070945,-2002.964174861
Cn1c2c(nn1)CCO2,4.0639,71.68,-0.2133,0.0136,0.2269,1052.3245,0.126366,27.663,-1567.683771885,-1576.980945229,-1585.870865232,-1458.975995252
c1(noc(=O)o1)N,5.1783,41.27,-0.2594,0.0119,0.2712,614.8399,0.055698,19.934,-924.129994264,-928.658726717,-933.398929703,-863.835791999
CC12CC1C1CC2C=C1,0.188,85.14,-0.2335,0.0197,0.2531,965.6866,0.185451,30.742,-2082.3835964281,-2096.5916552061,-2108.446555234,-1939.3473124411
CN1CCC1C#CC#N,5.6298,89.56,-0.24,-0.046,0.1941,1689.0307,0.135746,31.914,-1716.2891982471,-1725.7846644351,-1735.267580443,-1601.6338913121
CNc1cn[nH]c1C#C,2.1362,84.34,-0.1903,-0.0108,0.1795,1223.6664,0.124998,32.226,-1616.357134979,-1625.075117516,-1633.965037519,-1507.564017122
OCCC1C2NC2C1=O,4.0373,72.41,-0.2383,-0.0234,0.2149,1354.319,0.146961,32.233,-1723.523749508,-1733.9793044661,-1744.055216479,-1601.9074852361
CC12CC(OC1=O)C2O,3.525,67.34,-0.263,0.0038,0.2668,947.8701,0.136123,30.477,-1699.7762989121,-1709.965162545,-1719.4480785531,-1583.482565978
CC1(CC(N1)C=O)C#N,3.7562,74.07,-0.2554,-0.0434,0.212,1348.4617,0.134565,32.615,-1688.7980289571,-1698.2432944251,-1707.7262104331,-1573.822064923
O=C1CC=CC2CC2C1,2.6341,81.1,-0.2329,-0.0156,0.2173,1056.5339,0.161174,30.499,-1922.239534574,-1934.1898159701,-1944.858723988,-1793.85370321
CCC12NC(C=C1)C2O,0.5062,78.91,-0.2305,-0.0024,0.2281,1113.8222,0.171544,33.035,-1896.612067014,-1909.1886023921,-1920.450506415,-1760.8454747921
c1cn2c(c1O)NCC2,3.5201,75.71,-0.1722,0.0511,0.2233,1072.2975,0.139396,29.307,-1700.5663327431,-1710.9660394,-1720.448955408,-1584.0542266771
CC1OCCC(C)=C1C,1.2757,89.77,-0.2236,0.0291,0.2527,1282.1675,0.205093,37.287,-2179.207607619,-2193.479044806,-2206.519309335,-2024.694184022
CC(C#N)(C#N)C(=O)N,2.888,67.12,-0.2922,-0.0263,0.2659,1056.0131,0.09924,33.149,-1484.877684245,-1491.36926485,-1499.073192843,-1390.032208931
NC(=[NH2+])COCC([O-])=O,9.4195,67.64,-0.2368,0.0031,0.24,1407.9144,0.134761,33.623,-1609.175921983,-1618.409089409,-1627.8920054171,-1494.099556509
COC1CCOC1C,2.4207,71.39,-0.2358,0.0754,0.3112,999.8258,0.176647,31.499,-1836.4496416391,-1848.7456804941,-1860.008212026,-1703.7722762241
CC1NC1(CC#C)C=O,2.269,79.51,-0.2561,-0.0359,0.2202,1280.3549,0.144656,35.088,-1773.36553436,-1783.2588412541,-1793.334753267,-1652.410664574
COC1CC1C(O)C#C,1.8575,78.82,-0.2421,0.0315,0.2737,1358.4394,0.156106,36.534,-1816.5958843881,-1827.214591686,-1837.883499704,-1689.017657107
CC(=O)C1OCCC1=O,1.4873,69.35,-0.2407,-0.0468,0.1939,1098.8328,0.134203,31.377,-1711.1844125321,-1720.850561168,-1730.333477176,-1596.000743019
C1C2CC3(CO3)C12,2.0118,60.79,-0.2577,0.082,0.3398,655.9084,0.125608,23.043,-1453.409990422,-1463.072374004,-1471.37055302,-1354.230310445
CC1CC(=O)C2COC12,1.7895,74.78,-0.2402,-0.0232,0.217,1091.5831,0.159888,30.785,-1872.833240968,-1884.669315726,-1895.3382237441,-1743.851276054
c1c2c([nH]c(=O)o2)on1,1.1092,58.66,-0.2349,-0.027,0.2079,973.2858,0.067634,23.485,-1216.895573232,-1222.7608998551,-1228.6858398331,-1139.295300256
c1c(onn1)C(=O)C#N,2.4584,62.04,-0.3224,-0.1417,0.1807,1083.1835,0.053357,24.416,-1139.874491063,-1144.265171536,-1149.596488,-1070.079175029
OCC1C2CC(=O)N12,3.639,60.68,-0.2541,-0.0201,0.234,856.715,0.118644,27.009,-1455.1701531671,-1463.9107260281,-1472.208277535,-1354.6181110071
CC1C2(C)CC1(O)CC2,1.1982,85.05,-0.2477,0.0764,0.3241,1128.7373,0.205802,36.845,-2166.5739689221,-2181.2771323011,-2194.318024339,-2011.1299494781
CNC(=NCCO)C#N,3.5625,79.39,-0.246,-0.047,0.199,1505.6421,0.14634,35.791,-1706.226463923,-1715.652904121,-1725.728816134,-1585.680102496
c1c(nnnn1)O,4.2366,46.93,-0.2669,-0.0921,0.1749,562.4829,0.055581,18.347,-885.160430346,-889.957109142,-894.697312128,-824.544315964
CC12CC3CC4C(C14)C23,0.207,84.59,-0.2352,0.0933,0.3285,950.6969,0.185367,29.875,-2073.6380034951,-2087.9941543971,-2099.849054425,-1930.4680600911
CC1CC=C(CC#C)C1,0.616,90.42,-0.2333,0.0228,0.2561,1505.574,0.181602,35.67,-2083.2156733621,-2095.9522235351,-2107.807123563,-1942.612869277
CC1NC(=O)C11CCO1,3.9689,72.65,-0.23,0.0163,0.2463,1098.163,0.147234,31.793,-1752.63891209,-1763.187965889,-1773.263250393,-1630.66371267
CC1NC(C=C1C)C#N,3.76,82.83,-0.2381,0.0006,0.2387,1286.9116,0.159491,33.885,-1880.8364907541,-1891.9910907381,-1902.659998756,-1752.5127827811
CC1C2OC(=O)C2N1C,4.5457,72.56,-0.2275,0.004,0.2315,1105.2406,0.146817,31.32,-1745.379260469,-1756.091466608,-1766.167378621,-1622.98300251
C1OC2C1C21COCO1,1.8865,67.61,-0.2257,0.0668,0.2925,1068.6305,0.13652,27.758,-1644.8680063941,-1655.3549368021,-1664.837225301,-1529.0223148861
CC1CCC(O)C(=O)O1,4.0715,71.61,-0.2699,0.0069,0.2767,1218.3853,0.15965,32.88,-1843.5335907401,-1854.932919234,-1865.6018272521,-1714.8440450201
CC(=NO)CNCC#N,3.0087,76.3,-0.2458,0.0047,0.2505,1652.8577,0.145595,35.653,-1678.976885598,-1688.4918045651,-1698.567716578,-1558.5874014211
CC1CCCC(CO)C1,1.2162,89.22,-0.2615,0.0796,0.3411,1555.0454,0.230361,37.895,-2307.1096295441,-2323.1901751781,-2337.416431717,-2139.2428144271
CCC1C2NC2C2OC12,3.0266,77.49,-0.2378,0.0688,0.3066,1118.176,0.172178,31.276,-1900.133020013,-1912.910358271,-1924.171634785,-1764.353877611
COCCOCC#N,3.1599,64.96,-0.2642,0.0189,0.2831,1021.389,0.140473,30.885,-1589.3993483391,-1598.807590776,-1608.291134293,-1476.9497355391
CC1C2C=CC3OC2C13,1.6682,78.14,-0.2329,0.0028,0.2356,924.0199,0.161369,28.886,-1888.1394404961,-1900.7348011441,-1911.403709162,-1758.1854641411
N=COC(=O)CCC#N,3.6533,69.76,-0.2916,-0.04,0.2515,1821.8705,0.110905,31.246,-1544.446486106,-1551.878075193,-1560.174999191,-1443.668540706
CC(CC#N)CC1CC1,4.127,87.13,-0.285,0.0352,0.3203,1783.1014,0.193507,36.735,-2110.756415863,-2123.986815619,-2136.434711652,-1963.906759683
c1c(c(c(cn1)F)N)N,3.4813,72.61,-0.2118,-0.0015,0.2103,1068.1445,0.114889,29.911,-1532.757248454,-1541.296390926,-1549.593314924,-1429.331842583
CC#CC1C(O)C1C=O,4.0681,79.83,-0.24,-0.0211,0.2189,1419.8309,0.13246,34.596,-1715.9434407881,-1724.7285667881,-1734.2114827961,-1602.6102953161
OC1CC2CC3CC2C13,1.3151,80.59,-0.2545,0.0758,0.3302,966.3491,0.186974,29.617,-2037.531135635,-2051.887914046,-2063.742814074,-1894.226277796
CC12OC=NC1CC2=O,1.8282,68.72,-0.2459,-0.0428,0.2031,950.4898,0.123909,28.994,-1639.5567702181,-1648.92422457,-1657.814144573,-1530.171911374
C1C2OC1C=C2,1.7949,49.13,-0.2346,0.0008,0.2354,397.1306,0.098138,17.166,-1176.92450495,-1184.915204556,-1191.435023066,-1098.894388309
CC(=O)N(C=O)C(=O)C,3.6256,67.95,-0.2769,-0.0437,0.2332,1152.7138,0.120035,33.743,-1620.1548194471,-1628.107241004,-1636.996533498,-1512.693903197
COC(C)C1=NON=N1,2.3348,66.67,-0.2775,-0.0751,0.2024,1187.2108,0.122136,30.441,-1485.750549264,-1494.4547266031,-1503.3446466061,-1377.2134550791
c1c2c(co1)CC=CC2,0.8792,78.77,-0.2134,0.0198,0.2332,1068.8107,0.13918,27.399,-1816.7307988231,-1827.5289736951,-1837.011889703,-1700.6372412601
CC12CC1CC=C2,0.1828,68.85,-0.223,0.0254,0.2484,683.4703,0.149586,25.428,-1667.308355743,-1678.4265602051,-1687.910731231,-1555.161202281
CN(C=O)C(=N)CO,4.0193,64.08,-0.25,-0.0181,0.2319,1133.9435,0.129866,30.662,-1500.6971861351,-1509.390695821,-1518.280615824,-1394.486267813
CC(=O)C1CC1(C)O,1.8063,69.73,-0.2422,-0.0131,0.2291,1032.6066,0.150547,33.377,-1720.421345012,-1730.699942432,-1740.776481954,-1601.058465559
CC#CC1(CC1)C1CO1,1.8119,85.46,-0.2314,0.0504,0.2817,1473.5639,0.15717,34.44,-1876.2839129591,-1887.0820878311,-1897.750995849,-1750.1395437431
N=COC12CC(C1)CC2,3.5986,81.05,-0.253,0.0244,0.2775,1248.7172,0.172861,31.034,-1921.031579749,-1933.816448115,-1945.078352138,-1785.477713078
OCC1CC=CC1=NO,2.4707,79.28,-0.2304,-0.0375,0.1928,1215.2234,0.148083,32.356,-1734.3940879151,-1745.009657668,-1755.085569681,-1612.291504168
C#CC(CC1CC1)C#C,0.7007,86.79,-0.2568,0.0353,0.292,1452.9496,0.156324,36.328,-1909.652331543,-1920.4015607131,-1931.070468731,-1782.6984757171
N=COCC1OCCO1,2.4358,69.12,-0.249,0.0253,0.2743,1116.906,0.148035,30.522,-1693.302288559,-1703.884600335,-1713.960512348,-1571.5881328831
OC1CC11CCC(=O)N1,4.6216,73.48,-0.2303,0.0371,0.2674,1212.2375,0.147972,32.3,-1767.2008859441,-1777.9181121551,-1787.994024168,-1644.865496358
C1C2OCC3=C2N1C=N3,1.9251,69.76,-0.2267,-0.0402,0.1865,824.6433,0.115803,24.286,-1520.4844274321,-1530.0225642321,-1538.31948823,-1416.3499363911
O=C1ON=C2C3CC3N12,6.2563,63.57,-0.2555,-0.02,0.2355,921.8962,0.090423,24.399,-1354.2378405531,-1361.8376020521,-1368.94853404,-1263.6148733
CC1(CC2NC12)C1CO1,0.5867,78.17,-0.2282,0.0848,0.313,1121.5474,0.170693,32.66,-1881.607071806,-1894.1396815541,-1905.401585577,-1745.89946543
CC1C2OC2C1=O,2.772,53.85,-0.2432,-0.0299,0.2133,638.0078,0.10061,23.012,-1293.767935768,-1301.360167159,-1308.471726656,-1208.161275461
CCNc1c(n[nH]n1)N,1.1973,76.04,-0.1899,0.0198,0.2097,1415.4599,0.149464,33.592,-1655.917812375,-1665.984939262,-1676.060223766,-1533.930690284
CC1C=CCC2CC1O2,1.4854,83.41,-0.2358,0.0281,0.2639,1058.0134,0.184832,31.617,-2039.9683805911,-2053.7459681951,-2065.600868223,-1897.3261722561
CC1CC(C)(C)C1CO,1.2751,88.52,-0.2595,0.0733,0.3328,1342.6193,0.227195,40.909,-2285.8075815211,-2301.2907385871,-2315.517622635,-2118.4107706451
CC12NC1C(=O)C2O,4.5842,61.94,-0.228,-0.027,0.201,855.7856,0.117993,28.161,-1453.964708378,-1462.5691117861,-1470.866663293,-1353.213745865
C#CCCC1CN=CO1,1.2924,78.12,-0.2507,0.0205,0.2712,1577.6479,0.147469,31.883,-1790.9740644091,-1801.4283643491,-1811.504276362,-1669.8974578771
OC12C3NC3C1CC2=O,3.0191,68.33,-0.227,-0.0268,0.2002,939.2477,0.123479,29.662,-1585.95997151,-1595.3870392171,-1604.27695922,-1476.35924957
Cc1c(c(on1)C)NC,3.2465,79.1,-0.2186,0.0038,0.2224,1231.0952,0.15805,34.617,-1814.725280059,-1825.424936018,-1836.093844036,-1687.078026788
CC12CC1N(C=O)C=C2,3.7968,81.59,-0.2124,-0.0088,0.2036,1209.8476,0.148024,31.163,-1816.9723897881,-1827.892928915,-1837.968840928,-1694.502085767
CC1(CCCO)CCO1,2.5755,82.29,-0.2405,0.0785,0.319,1715.1535,0.203979,37.982,-2102.4048985821,-2116.2251567981,-2129.2660488361,-1949.05550418
CN=C1OC2C3CN3C12,2.0124,74.74,-0.2435,0.0067,0.2502,1077.1669,0.136337,28.843,-1641.887338644,-1652.195428987,-1661.678344995,-1525.804448734
COC1COCC2NC12,1.6104,75.36,-0.2358,0.0681,0.3039,1215.0489,0.172429,31.895,-1849.2301174421,-1861.691191164,-1872.953095187,-1713.674995753
c1c(onc1C#N)C=O,3.6801,68.06,-0.2971,-0.1113,0.1858,1286.5095,0.065706,25.099,-1265.904026132,-1271.1437262821,-1277.0680387511,-1189.532415778
CC1(C(O1)(CO)CO)C,2.9396,74.7,-0.2557,0.0654,0.3211,1278.7207,0.179879,38.397,-1922.7660146251,-1934.9572594771,-1946.8121595051,-1781.5601743911
CC12NC1CC2C=O,4.0159,69.28,-0.2236,-0.0181,0.2054,947.4511,0.14149,28.908,-1630.376941057,-1640.5921600681,-1650.075703585,-1516.917666276
CCCC(NCC)C#N,4.9256,87.68,-0.2358,0.038,0.2738,1770.5283,0.204323,39.645,-2122.505894379,-2135.8448531921,-2148.885117721,-1969.829817134
CCOC1(COC1)C,2.1833,71.45,-0.2449,0.0719,0.3168,1144.2758,0.174967,32.753,-1821.2143506281,-1833.25499332,-1844.517524852,-1688.955533716
CC(C#C)C#CC(C)=O,2.9808,85.77,-0.2575,-0.0497,0.2077,1778.2534,0.131408,36.302,-1760.5022273691,-1768.9641862341,-1778.447102242,-1648.4084121721
CN1C2C1C(C#N)C2O,3.8266,73.66,-0.2545,0.018,0.2725,1140.5261,0.135207,31.828,-1660.033643906,-1669.7456006991,-1679.228516707,-1544.350477229
CC(O)C12CCC1(C)N2,1.2968,82.73,-0.2139,0.0636,0.2774,1223.7376,0.193033,37.347,-2030.178612682,-2043.58345994,-2056.031355973,-1882.032522908
N=C(OC=O)C1COC1,2.7241,67.19,-0.2665,-0.0372,0.2293,1448.6427,0.123249,29.724,-1572.3285935031,-1580.978177559,-1589.867470053,-1465.605627837
CC(CO)C12CC1OC2,2.1175,78.1,-0.2303,0.0732,0.3035,1357.1793,0.181037,35.403,-1954.2130006511,-1966.896212559,-1978.7504850781,-1813.1420748521
CC12OC1(C)C1(O)CC21,3.0052,75.01,-0.2338,0.0672,0.301,1054.6295,0.156476,34.76,-1831.1904887101,-1842.4178797381,-1853.086787756,-1702.3327705781
CC1C2N3C1CC23C,1.6289,74.99,-0.2351,0.0922,0.3274,917.0642,0.1661,29.107,-1799.136073972,-1811.39885485,-1822.068390377,-1671.728529139
C#CC1(CC2CO2)CC1,2.2885,81.92,-0.2401,0.0544,0.2945,1312.7632,0.157104,34.305,-1867.324966966,-1878.4594866621,-1889.12839468,-1739.6802237311
CC1(CC1)C(C=O)C#C,2.3302,81.77,-0.2479,-0.0313,0.2166,1215.409,0.155623,36.129,-1889.2313061561,-1899.9284520791,-1910.596732588,-1762.065979797
CC1OCC2(CC2)C1O,1.4625,77.93,-0.2403,0.0591,0.2993,1106.7207,0.182013,34.913,-1979.8592934811,-1992.7025201841,-2004.557420212,-1838.8975542481
N#CC12CC(C1)CN2,4.5987,68.97,-0.2431,0.0226,0.2657,841.1648,0.133952,25.379,-1582.951693364,-1593.1907577171,-1602.081305229,-1474.845697862
c1cnn2c1OCC2,2.7211,62.94,-0.2143,0.0326,0.2469,766.294,0.11118,22.269,-1421.040566166,-1429.769216356,-1437.473771858,-1325.9917779361
CC1(O)C2NC2C1C#N,4.171,72.65,-0.2525,0.0264,0.2789,1042.9217,0.135152,32.483,-1668.582826522,-1678.362554287,-1687.845470295,-1552.632341011
CC1CC2COC12,1.6825,63.36,-0.2396,0.0742,0.3138,684.7706,0.149365,24.72,-1592.6297646711,-1603.676433107,-1613.160604133,-1480.6162706261
CCCCc1c[nH]nc1,2.231,85.18,-0.2312,0.0271,0.2583,1868.6439,0.184234,33.884,-2010.8990261661,-2023.6813844961,-2035.536284524,-1870.3696406341
CC1(CC1)CC2CCC2,0.1662,92.87,-0.2583,0.0828,0.3412,1543.507,0.229055,37.494,-2330.8746503921,-2346.9972391291,-2361.223495668,-2163.7897114891
CC12C3N=CN1CC23N,2.5693,74.98,-0.2191,-0.0022,0.2169,943.4783,0.149189,30.733,-1720.782790196,-1731.94366527,-1742.019577283,-1597.38063531
CC(C)C1(O)COC1=O,2.9949,70.58,-0.2665,-0.0073,0.2592,1094.9554,0.156976,35.309,-1826.7257621751,-1837.548409898,-1848.2173179161,-1698.562068997
CC12CC(O1)C2(O)C=O,1.0823,68.99,-0.2522,-0.0443,0.2079,1000.8931,0.132965,32.178,-1649.8385051831,-1659.602545223,-1669.085461231,-1534.386261818
CC1C(O)C(O)C1C#N,2.1976,71.61,-0.2653,0.0167,0.282,1105.8201,0.146851,34.212,-1751.8482507501,-1762.068489833,-1772.144401846,-1629.876188875
c1c(=O)nc(on1)F,2.0836,47.53,-0.2857,-0.0952,0.1905,770.1361,0.048095,20.62,-977.0133152391,-981.351284956,-986.090860433,-915.153478019
OCC1C=CCOC1=O,4.7791,70.74,-0.2582,-0.0074,0.2508,1166.7627,0.136713,30.155,-1708.4754561791,-1718.450966752,-1727.93388276,-1593.369597782
Cc1cc(=O)cc(o1)N,5.6914,76.78,-0.2174,-0.0159,0.2015,1182.3952,0.124708,31.412,-1665.3009544521,-1674.3320639801,-1683.2219839831,-1556.0164970481
CNC(=O)C1(CN1)C#N,2.9233,72.17,-0.2763,-0.0095,0.2668,1200.4811,0.124527,32.056,-1590.1918922061,-1598.669538796,-1607.559458799,-1481.76837715
N=COC12CC3C1N3C2,2.7103,73.83,-0.2411,0.0115,0.2526,1165.9959,0.136271,28.654,-1639.19783507,-1649.506552922,-1658.98946893,-1524.003497904
CN1CC1CNC(C)=O,2.8289,80.51,-0.2249,0.0326,0.2575,1453.8878,0.181095,36.77,-1940.35822944,-1952.464760577,-1964.319660605,-1800.451960345
OCC12CC3CC3C1O2,1.8417,73.69,-0.2509,0.0726,0.3235,1137.7854,0.160274,31.029,-1845.4851437301,-1857.459897977,-1868.128805995,-1716.336261422
CC#CC1C(C)C1C=O,3.3174,86.98,-0.2352,-0.0193,0.2159,1490.8085,0.156262,35.867,-1900.626242087,-1910.9970833301,-1921.665991348,-1774.5245434831
COCC(=O)C1CC1O,4.0706,75.26,-0.2427,-0.0223,0.2204,1594.6736,0.156491,34.552,-1801.2037161271,-1812.029501395,-1822.698409413,-1673.658746823
CCCN(C)C(=N)C=O,3.528,83.48,-0.2263,-0.0668,0.1595,1607.2787,0.180696,37.316,-1943.9984091491,-1955.912295023,-1967.766567542,-1803.8386264181
COC(C)CCOC=O,5.0809,77.83,-0.2653,0.0134,0.2787,1974.7111,0.17917,37.257,-1946.1940631401,-1957.9579743631,-1969.812874391,-1806.966131274
CC#CC1COC1C#N,4.0545,77.33,-0.2626,-0.0017,0.2608,1361.7034,0.12278,31.701,-1652.223039383,-1660.5362786151,-1669.426198618,-1545.633733134
CCOCCCOC,1.8896,77.7,-0.2485,0.0872,0.3356,2144.1434,0.19757,35.699,-1952.4609955231,-1965.321792478,-1977.77031602,-1808.457092658
CC1CC(C=O)N2CC12,2.2583,78.14,-0.241,-0.0254,0.2156,1194.4766,0.171184,32.304,-1923.1720129481,-1935.6010837111,-1946.862987734,-1787.9268807051
NC1=[NH+][C-](C#N)C(=N)N1,11.8653,80.5,-0.16,-0.0103,0.1497,1191.8951,0.102266,31.55,-1411.617263513,-1418.715017812,-1426.418945805,-1315.23376364
CC1=CC=CC(=O)CC1,3.97,89.73,-0.231,-0.0652,0.1658,1269.4859,0.160183,32.042,-1941.7682421631,-1953.3828062441,-1964.051714262,-1813.3140123181
COc1ncc(=O)[nH]n1,2.9906,68.52,-0.2367,-0.0823,0.1544,1198.8568,0.102242,27.699,-1416.174233871,-1423.853689013,-1431.557617006,-1319.481372061
C#CCn1cncc1O,2.9977,72.09,-0.2027,0.0248,0.2275,1144.4535,0.112361,30.791,-1555.853972217,-1563.847809368,-1572.144105857,-1454.1981417261
CN(C)c1cnno1,5.4138,66.33,-0.2172,-0.012,0.2052,942.4512,0.117832,28.041,-1410.568695974,-1418.824831887,-1427.122383394,-1310.095719948
C#CC12CC=C3CC1C23,0.5883,86.8,-0.2154,-0.0378,0.1776,1020.0665,0.135392,29.872,-1754.0759077,-1764.6337466251,-1774.116662633,-1638.0381984381
CCc1c(nco1)NC,1.8398,80.29,-0.187,0.0138,0.2008,1330.9464,0.15973,33.366,-1834.9342074041,-1845.904319742,-1856.572600251,-1707.281306552
CN=C1OC(=O)NN=N1,2.4227,68.41,-0.2725,-0.0974,0.1751,1142.9228,0.088738,27.555,-1285.87889262,-1292.4784047731,-1299.589336761,-1196.297590307
[NH3+]CC1=C([O-])ON=N1,5.982,56.8,-0.2337,-0.0182,0.2155,854.9293,0.096524,25.273,-1237.8179783101,-1245.0588046611,-1252.1703641581,-1149.4653386191
CC1=C(CCC1)CO,1.4342,78.87,-0.2139,0.0398,0.2537,1085.2953,0.176888,32.406,-1899.3862843031,-1911.548663741,-1922.810567764,-1767.152567751
CC1CN(C)C(=N1)C#N,4.9456,81.27,-0.2321,-0.0449,0.1871,1259.1036,0.148086,32.498,-1770.035344097,-1780.3547296021,-1790.430641615,-1648.0770874201
CC12CN3C4C1C2C34C,1.5768,81.61,-0.2182,0.0793,0.2975,1034.2722,0.171598,31.506,-1950.464261885,-1963.3940848301,-1974.655361344,-1814.264060944
CC(C)c1c(nco1)N,1.795,78.62,-0.196,0.0134,0.2094,1227.0547,0.159615,34.205,-1840.537862774,-1851.5625683951,-1862.2314764131,-1712.3434216551
CCC1(CO)COC=N1,1.237,74.75,-0.2523,0.0149,0.2672,1158.1229,0.171346,33.989,-1885.0495861801,-1897.061990967,-1908.3238949901,-1749.9757638941
CC1(C)NC(=O)C1(C)O,2.7307,75.51,-0.2411,0.0263,0.2674,1105.275,0.167616,38.297,-1896.358553378,-1907.6901109,-1918.952014923,-1761.476121337
C(=Nc1[nH]c(=O)on1)N,8.3597,67.18,-0.2281,-0.0318,0.1963,1385.4664,0.090142,28.63,-1313.137256071,-1319.637621802,-1326.74855379,-1223.254121929
N=COC12CC1OC2=O,3.7673,64.41,-0.2746,-0.0186,0.256,1157.8014,0.099446,28.172,-1433.734445727,-1441.2099604441,-1448.913888437,-1338.255813832
OCC1OCC=CC1O,2.9933,72.71,-0.2473,0.0019,0.2492,1187.5545,0.159829,33.086,-1807.0351572641,-1818.4777838791,-1829.146064388,-1678.1441811551
CC1=CC2CC1C(=O)C2,2.6986,80.26,-0.2191,-0.0139,0.2052,1020.3957,0.160983,30.299,-1937.9900104741,-1950.1442322951,-1960.813140313,-1808.7099787851
CC(CO)C1CCC1O,0.5088,81.42,-0.2511,0.0684,0.3195,1406.8014,0.204847,38.447,-2101.4234745061,-2115.421945278,-2128.462837316,-1947.252043314
CC(=O)NC(=NC)OC,2.6508,78.07,-0.2377,-0.003,0.2347,1408.3216,0.15647,36.565,-1784.0413449771,-1794.0902741031,-1804.759182121,-1657.295822139
CC12CC1CNC(=O)C2,3.7654,78.44,-0.2295,0.036,0.2655,1129.5346,0.172779,32.769,-1950.528895312,-1963.0866054201,-1974.348509443,-1814.7855209231
CN=C(C(=O)N)N,1.7515,56.91,-0.2363,-0.0194,0.2169,807.0653,0.113148,28.436,-1307.499087706,-1314.899928852,-1322.605111863,-1215.700168587
O=C1CC2C3OC3C12,3.7769,60.32,-0.2375,-0.0237,0.2138,735.91,0.106791,23.891,-1429.2283035981,-1437.8521597851,-1445.556087778,-1334.56731593
CC1CC(C)(C)C1=NO,0.649,85.99,-0.2403,0.0096,0.2499,1282.8441,0.191317,38.97,-2028.7497746891,-2041.7492511331,-2054.197147166,-1881.2845321801
C1CCC=CC#CCC1,1.2405,91.98,-0.2167,-0.0147,0.202,1183.7097,0.185105,33.256,-2076.95438856,-2090.3630008721,-2102.2179009,-1934.9522394051
CC(CC(C)(C)O)C=O,3.4147,83.08,-0.2413,-0.0145,0.2268,1542.7919,0.20122,41.407,-2124.6387974701,-2137.9250455271,-2150.9659375651,-1971.7142266611
OCC12COC1CCO2,1.9505,70.17,-0.2539,0.0721,0.326,1077.4974,0.160244,30.969,-1800.4456852551,-1812.241599437,-1822.910507455,-1671.3062155821
CC#CCC1(CC1)OC,0.8618,87.58,-0.2364,0.0578,0.2941,1580.974,0.179279,37.805,-2008.3638898061,-2020.2608329371,-2032.115732965,-1869.392609121
OC1CN2CC12C=O,3.1741,62.78,-0.2492,-0.0451,0.2041,884.0651,0.11776,27.421,-1444.961836755,-1453.571260235,-1461.868811742,-1344.339513587
Cn1cc(c(c1)OC)N,1.6686,81.15,-0.1756,0.05,0.2256,1306.715,0.15915,35.229,-1820.079186847,-1830.817748364,-1841.486656382,-1692.047270559
CC1C2CC1OCOC2,2.0126,77.45,-0.2463,0.0849,0.3312,1072.0764,0.184855,31.576,-1978.7184821191,-1992.509874921,-2004.3647749491,-1835.729888816
OC1CC2CC1C(=O)O2,4.0558,66.39,-0.2691,0.0024,0.2715,924.6716,0.13849,28.271,-1717.2072439141,-1727.8792894771,-1737.362205485,-1600.528220454
N#CCC12CCC1CC2,4.0624,82.33,-0.2802,0.0312,0.3114,1228.6224,0.171847,32.065,-1974.84612408,-1987.2475844471,-1998.50948847,-1840.66587461
C#CCN=c1[nH]cno1,3.7751,70.98,-0.229,-0.0052,0.2238,1246.116,0.100123,29.528,-1416.385704404,-1423.66104375,-1431.364971743,-1320.991786224
OC12C=CC3(O)C1CC23,1.2755,71.76,-0.227,-0.0008,0.2262,930.8608,0.135437,30.727,-1695.602109044,-1706.1122572851,-1715.594545784,-1578.886062553
OC1CC(=O)CC1C#N,4.548,68.52,-0.2583,-0.0375,0.2208,1113.4057,0.123771,31.016,-1650.3423949101,-1659.2699654531,-1668.159885456,-1541.565592287
CCCC12CC(C1)C2C,0.2028,93.97,-0.2763,0.092,0.3683,1545.9932,0.229078,37.426,-2318.775021854,-2334.8863154291,-2349.113199477,-2151.4880250531
CC1CC(O)(CCO)C1,2.2498,81.53,-0.2483,0.0663,0.3146,1508.8531,0.203719,39.239,-2104.6645584911,-2118.531879882,-2131.5727719201,-1950.708362886
CC(=O)CC1COC1,3.4138,67.9,-0.2417,-0.0174,0.2243,1197.634,0.151845,30.187,-1711.26724372,-1721.718406115,-1731.794318128,-1592.943519171
OC12CC(C1)C21CN1,2.1333,68.77,-0.2365,0.0696,0.3061,805.4633,0.142895,27.95,-1597.8374618621,-1608.5760233791,-1618.059566896,-1483.328364524
O=C1C=C(ON=N1)C#N,3.8078,60.8,-0.2923,-0.0954,0.1969,1511.5929,0.04774,30.834,-1192.504298402,-1194.6591643081,-1199.9911082811,-1128.419314268
FC1=NC(=N)C=NO1,0.1064,53.06,-0.2809,-0.0775,0.2033,788.2409,0.060646,21.441,-1032.933779774,-1038.099433862,-1043.431377835,-964.320063187
CC1=C(C=O)C2CC2C1,3.7652,85.14,-0.2373,-0.0503,0.187,1184.8305,0.159228,31.929,-1927.806794422,-1939.4345361921,-1950.10344421,-1799.20635498
COC(=O)NCC1CO1,0.7581,70.85,-0.2522,0.0585,0.3108,1754.1948,0.146313,33.351,-1708.2840659341,-1718.090776586,-1728.166688599,-1588.099149691
C#CC12CC=CCC1N2,2.1058,83.51,-0.2378,0.0135,0.2513,1120.3622,0.1487,31.361,-1825.4330936351,-1836.4703494361,-1846.546261449,-1702.9929100461
CC1CCCOC1(C)C,1.1653,88.18,-0.2392,0.0785,0.3176,1216.2864,0.229046,38.855,-2305.658828736,-2321.7669847661,-2335.993868814,-2137.2943989821
N=C1C2C3OC(=O)N1C23,4.4679,62.56,-0.2752,-0.0283,0.2469,836.1376,0.090693,24.224,-1377.770055562,-1385.474611064,-1392.585543052,-1286.980170915
CC1COCO1,1.2942,49.23,-0.2502,0.0904,0.3406,539.3012,0.120486,20.939,-1286.911144925,-1295.579554251,-1303.284737262,-1196.940159523
OC1C2C=CCC12C=O,3.1673,74.71,-0.2405,-0.0222,0.2183,1048.7117,0.135804,30.398,-1739.6287679931,-1749.8082189911,-1759.291134999,-1623.7171880401
CC1(C)CC(O)C1=NO,1.128,78.64,-0.2484,-0.0029,0.2454,1225.4614,0.167985,37.559,-1844.6273389271,-1856.1145186811,-1867.3764227041,-1709.7524369941
COCC(C)C(C)O,0.5002,75.34,-0.2482,0.0715,0.3197,1379.363,0.197318,37.429,-1958.175719986,-1971.101150368,-1983.549046401,-1813.3629580201
CC1N=C2CC3(C)C1N23,2.5202,81.21,-0.2333,-0.0388,0.1945,1052.1034,0.158947,31.422,-1810.220392948,-1822.1116884981,-1832.779969007,-1680.700652821
CC1CC(C)(C1)NC=O,3.5274,83.35,-0.2449,0.0306,0.2754,1366.4339,0.192891,37.193,-2068.8814852751,-2082.2110314531,-2094.658927486,-1921.0303247311
CC1(CO)CC1CC#C,1.5943,85.61,-0.2555,0.0575,0.313,1635.2473,0.17944,38.686,-2006.887988638,-2018.929886348,-2030.784786376,-1866.708125619
CC1(C)C2OC2C2CN12,1.044,77.18,-0.2233,0.0711,0.2944,980.4801,0.170842,32.496,-1903.5472964821,-1916.297024344,-1927.558300858,-1767.249204137
N=C1OCC(C=C1)C#C,2.8366,80.8,-0.2556,-0.0393,0.2164,1255.4924,0.124903,30.276,-1665.683734942,-1674.919412404,-1683.809332407,-1556.654046192
CC(C)(O)CC(O)C#C,3.8624,81.17,-0.2457,0.0443,0.29,1461.4827,0.178177,40.688,-1966.823421515,-1978.7109520111,-1990.565852039,-1826.526214313
CCN1CC(=O)C12CC2,2.7243,81.68,-0.2181,-0.021,0.1971,1273.3184,0.169225,34.169,-1913.386637602,-1925.4297903301,-1936.691694353,-1778.490400363
CC1=CNC(=O)C(=N)N1,5.3683,78.15,-0.1967,-0.025,0.1717,1157.1636,0.12657,30.756,-1621.065962515,-1630.216926262,-1639.106846265,-1511.357936536
OC1C2CCCN2C1=O,2.3755,71.29,-0.2414,0.0016,0.2429,1004.6829,0.149839,29.857,-1764.5214225141,-1775.5473831531,-1785.623295166,-1641.9369118551
CC1C2N=COC12C#C,1.2824,76.16,-0.2428,0.0021,0.245,1029.5223,0.12353,30.56,-1651.70408944,-1660.8694858941,-1669.759405897,-1542.573371741
c1c(nno1)N,4.0976,40.94,-0.2311,-0.0346,0.1965,441.012,0.062456,17.458,-857.728874411,-862.647289953,-867.388120448,-799.350457123
OC12CCC1C(=N)OC2,4.0843,72.8,-0.2529,0.0263,0.2792,1035.1552,0.148713,30.784,-1753.7477204931,-1764.7517183171,-1774.827002821,-1631.0257853631
CC12CC1N1CC1C=C2,1.0695,84.67,-0.2242,0.0158,0.24,1049.5579,0.172577,31.505,-1959.427600441,-1972.4088791241,-1983.670783147,-1823.217986865
Cc1cocc1C=O,3.2172,65.62,-0.2404,-0.0494,0.191,938.7477,0.10715,26.01,-1489.113369995,-1496.992372999,-1504.696928501,-1395.379840629
C1CC23C=CC(C=C2)N13,0.9285,79.03,-0.2032,-0.0122,0.1909,855.5269,0.149812,27.796,-1802.785666316,-1814.8790197641,-1824.954931777,-1678.926057369
CC1(C)C2C3C(O)C2N13,2.2506,79.08,-0.2348,0.0778,0.3126,1147.795,0.170069,33.251,-1866.8656303781,-1879.4289880671,-1890.69089209,-1730.8605847361
CCn1c(nc(n1)O)C,3.4408,74.66,-0.2226,0.0167,0.2392,1252.3031,0.148227,32.79,-1732.313268071,-1742.57366773,-1752.649579743,-1610.562089364
OC1CC1C(=O)C1CO1,1.9042,70.84,-0.2472,-0.0389,0.2083,1224.6471,0.134607,31.261,-1669.5937435211,-1679.444379803,-1688.927295811,-1554.261981884
CC(=NCC#N)OC,3.6273,67.57,-0.2692,0.005,0.2743,1124.0881,0.128706,30.838,-1549.6228078471,-1558.133712414,-1567.024259926,-1443.9145242341
CC1CC(O)C11CC1O,1.2751,78.6,-0.2419,0.0653,0.3072,1219.4348,0.180895,36.621,-1967.9196797381,-1980.572143705,-1992.4270437331,-1826.447775688
C#CCC12CC3C1CC23,0.5798,85.2,-0.2573,0.0559,0.3132,1156.7016,0.158789,31.292,-1896.9000936451,-1908.8528850771,-1919.521793095,-1768.3580125401
CC1(C)C(O)CC1CO,0.5339,81.82,-0.2515,0.075,0.3266,1358.5894,0.203339,39.956,-2104.1474910751,-2117.8905656841,-2130.9314577221,-1949.935271798
COC(C=O)C1(C)CN1,2.3288,76.79,-0.2425,-0.0363,0.2062,1248.0921,0.168089,36.085,-1856.3881126051,-1867.8012462971,-1879.06315032,-1722.092401479
CC1=CC(=O)CC11CO1,3.5203,77.43,-0.24,-0.0505,0.1895,1143.5328,0.134977,30.856,-1752.1023918951,-1762.065352288,-1771.548268296,-1636.640108386
OCC(O)CCCC#C,1.9263,81.64,-0.2575,0.0501,0.3076,2184.8181,0.179691,38.938,-1964.0303789561,-1975.898456673,-1987.753356701,-1824.258396787
OC1CC2(CCC2)C1O,1.1282,78.21,-0.2467,0.0566,0.3033,1218.9393,0.182357,34.698,-1970.0638779911,-1983.086572268,-1994.940844787,-1828.3554030481
O=CCC1C2CC(=O)C12,3.5491,73.76,-0.2512,-0.0281,0.2231,1292.1419,0.134293,30.45,-1733.465374595,-1743.3059707331,-1752.788259232,-1618.9895352341
c1c(c([nH]n1)N2CC2)O,4.1518,72.91,-0.2038,0.0189,0.2227,1129.3464,0.125821,29.723,-1559.922740573,-1569.170340706,-1578.060260709,-1450.5121538601
O=CC1CCC(=O)O1,2.5286,57.35,-0.2706,-0.0499,0.2207,917.3842,0.106866,25.297,-1444.6750651421,-1452.6249766631,-1460.329532165,-1351.041937216
CCCOC(C)CO,2.266,75.76,-0.2527,0.082,0.3347,1535.6074,0.19798,36.549,-1961.5341481541,-1974.545547269,-1986.994070811,-1817.141189709
COC1CC(=N)NC1=O,0.8842,72.75,-0.2451,-0.0132,0.2319,1242.8364,0.136578,31.18,-1666.904239947,-1676.621844321,-1686.104760329,-1551.492784667
CC1OC1C1OCCO1,2.5919,72.24,-0.2537,0.0779,0.3316,1320.7386,0.158493,31.642,-1796.1108530831,-1807.4072701011,-1818.076178119,-1668.634909769
Cc1c(onc1O)C#C,2.1365,75.38,-0.2423,-0.0395,0.2028,1161.4493,0.099369,30.652,-1482.938681435,-1490.118639413,-1497.822567406,-1387.3094473801
O=CCOC1C2CC1C2,2.7472,77.37,-0.2576,-0.0286,0.229,1572.6596,0.158095,30.861,-1825.51780735,-1837.073385585,-1847.741666094,-1697.783330328
OC12C=CCC11CC2C1,1.7062,80.41,-0.2348,0.006,0.2408,918.9364,0.161171,29.844,-1871.493509253,-1884.056866942,-1894.72577496,-1741.4196786791
Cc1c(=O)nc(on1)F,2.3063,59.21,-0.279,-0.0834,0.1956,1059.6353,0.07572,26.652,-1262.59203363,-1268.580352017,-1275.097660491,-1179.469053945
OC1CCC1C(=O)C#C,3.5014,76.35,-0.2554,-0.07,0.1854,1206.743,0.134489,32.525,-1714.9042858841,-1724.521488818,-1734.004404826,-1600.128497221
CC1(O)CC(C#N)C1O,3.4564,72.11,-0.2704,0.0272,0.2976,1123.1075,0.145639,35.255,-1752.8773655101,-1762.9357072711,-1773.011619284,-1630.988134823
c12c([nH]nc1[nH]nn2)N,3.934,67.73,-0.2049,-0.0229,0.1821,962.149,0.093217,26.529,-1277.615854108,-1284.83095259,-1291.941884578,-1186.391733233
CC1C2COC1C(=O)O2,4.5273,67.13,-0.2512,0.0026,0.2537,968.6481,0.137738,28.209,-1709.7235715801,-1720.310903428,-1729.793819436,-1593.0872187321
OC1CC(O)C1C=O,5.4813,61.35,-0.2374,-0.0116,0.2258,942.2932,0.128391,30.253,-1524.3919259751,-1533.320751536,-1542.211299048,-1417.940044197
COC1CC(O)C1OC,1.949,76.08,-0.2351,0.0673,0.3024,1261.6509,0.180386,36.245,-1909.3429696061,-1921.741292428,-1933.596192456,-1768.090066197
CCC(=O)C#CCC#N,5.5758,80.58,-0.2699,-0.0623,0.2076,2046.2996,0.121338,33.688,-1677.1508344081,-1685.007247088,-1693.897167091,-1571.485848916
CC(C#C)N(C)CC#N,4.2414,82.5,-0.2362,0.0111,0.2473,1460.1504,0.156345,37.119,-1838.898809266,-1849.303535995,-1859.972444013,-1711.508207176
C1C23OC=NC12CC=C3,1.4616,71.62,-0.2376,0.0019,0.2395,856.4031,0.126907,26.06,-1672.504757772,-1682.829163349,-1691.719083352,-1561.929514355
C#CC1OC2CN3C2C13,0.6984,72.3,-0.2395,0.0303,0.2698,934.2222,0.125148,27.732,-1616.4995795221,-1626.39665147,-1635.286571473,-1506.570670375
CC1(COCO1)C(N)=O,2.6073,67.26,-0.2402,0.0294,0.2696,1079.3134,0.14743,33.038,-1723.4886090041,-1733.822427216,-1743.898339229,-1601.7242526081
c1c(oc(n1)C(=N)N)N,4.0837,74.14,-0.2104,-0.0257,0.1847,1224.8547,0.114648,30.985,-1492.821948185,-1500.970780059,-1509.267704057,-1389.71280685
COCc1ncnnn1,1.8255,68.99,-0.2571,-0.0967,0.1604,1182.2985,0.112261,28.092,-1438.0975158041,-1446.272075547,-1454.568372036,-1335.880064758
CN1CC1C1(C)CN1C,0.5092,86.85,-0.2174,0.0869,0.3043,1269.6144,0.204151,37.881,-2072.2625037671,-2086.4473447121,-2099.48823675,-1917.68005418
C1C2N1CC13CC21CO3,1.8726,73.07,-0.2154,0.0475,0.2629,908.3482,0.149822,27.802,-1743.8167630591,-1755.6886058301,-1765.764517843,-1620.069478223
CCC12CC(O1)C1OC21,2.9577,73.71,-0.2433,0.0754,0.3187,1063.5794,0.159283,30.421,-1825.6012660471,-1837.7209748731,-1848.3898828911,-1696.165612126
CC12CC(C)(O)CC1O2,2.7942,77.76,-0.2516,0.084,0.3355,1149.0421,0.181655,35.274,-1996.6382566321,-2009.8121805781,-2021.667080606,-1854.150415511
CC1=C(C#C)C2CC2C1,0.8902,91.79,-0.2112,-0.0126,0.1986,1186.3246,0.158694,33.412,-1953.350803285,-1964.8668484531,-1975.535756471,-1824.9461466511
c1c[nH]cc(c1=NO)N,3.5764,81.95,-0.1593,0.0086,0.168,1144.0353,0.126292,32.321,-1572.732709299,-1581.760053773,-1590.649973776,-1462.878473723
CC(O)C1=CCNC1=O,4.7894,75.06,-0.2536,-0.03,0.2236,1162.6995,0.148232,32.591,-1784.8119260291,-1795.3553322471,-1805.43124426,-1662.6729467601
c1nc(no1)NC(=O)N,4.6524,61.68,-0.2565,-0.0233,0.2332,1241.2678,0.090749,27.635,-1312.618933637,-1319.334534955,-1326.444839434,-1222.815493138
OCCC1C2NC(=O)C12,5.3231,72.03,-0.2358,0.0153,0.251,1148.5447,0.148,31.678,-1740.992972559,-1751.680705847,-1761.75661786,-1618.8539932901
O=C1CC2=CCOC2O1,4.7204,68.0,-0.2585,-0.0193,0.2392,1039.3234,0.114258,26.064,-1586.5102969031,-1595.562741737,-1603.859665735,-1483.2894589661
OC12CC1OC2C=O,3.2973,58.44,-0.2439,-0.0333,0.2106,823.9071,0.1048,26.892,-1376.3600428391,-1384.208925411,-1391.9134809131,-1282.334094279
C#Cc1c([nH]c(=O)[nH]1)N,4.0871,76.9,-0.1814,0.0025,0.1839,1181.0299,0.101252,32.163,-1470.800774848,-1477.830758175,-1485.534686168,-1374.729774457
NC(=[NH2+])C1=NOC(=N)[N-]1,11.3447,72.52,-0.1658,-0.072,0.0938,1180.8193,0.102209,30.012,-1342.709872714,-1350.16091458,-1357.864842573,-1245.77479243
C(C=O)OC(=O)NC=N,4.7699,67.33,-0.264,-0.0367,0.2274,1691.1606,0.110358,31.414,-1486.4527318351,-1493.812784896,-1502.109081385,-1385.861784117
O=CC#CC1OC1C#C,2.6209,77.59,-0.274,-0.0754,0.1986,1537.7847,0.085322,30.554,-1427.8703741221,-1433.77648883,-1440.886793309,-1340.6604283201
O=CC1C2C3CN1C23,3.4531,64.25,-0.2341,-0.0285,0.2055,768.5584,0.119323,24.169,-1474.5024504391,-1483.901280241,-1492.1988317479,-1373.2733260681
CC1CC(O)C(=O)C1=O,3.055,68.97,-0.2417,-0.0992,0.1426,1179.325,0.134407,32.377,-1708.5865252721,-1718.16356763,-1727.646483638,-1593.294296702
OCC1C2CC2C1=NO,2.1399,75.53,-0.2452,0.0013,0.2464,1157.0631,0.147314,32.623,-1700.9560158321,-1711.6343364851,-1721.710248498,-1578.5039095721
CN1CC(=O)C2(O)CC12,2.7166,73.05,-0.2212,-0.027,0.1942,1090.7229,0.146607,32.479,-1746.4981090161,-1757.184587286,-1767.2598717901,-1623.889753015
c1c(c[nH]c1N)CO,2.9092,68.21,-0.1853,0.0489,0.2342,1113.6809,0.132035,29.899,-1553.716049054,-1562.82371468,-1571.714262192,-1446.875111696
CC1C(CC1=NO)C#C,0.3193,83.67,-0.2464,0.0041,0.2505,1407.3455,0.144716,35.351,-1750.1150708921,-1760.1125442801,-1770.188456293,-1628.921120177
O=CC12CCC(C1)C=C2,2.7724,79.58,-0.2457,-0.0217,0.2239,1037.1325,0.161391,29.602,-1926.2455520301,-1938.5152355071,-1949.184143525,-1796.962382796
OC12CCC1CC1OC21,0.8651,73.36,-0.2483,0.0728,0.3212,953.5636,0.160217,30.668,-1850.313825485,-1862.4774599411,-1873.146367959,-1720.5688096271
OCC1CN2C=CC=C12,1.9755,79.77,-0.2038,0.0421,0.2459,1185.8443,0.149682,30.065,-1797.492000392,-1808.479055473,-1818.554339977,-1675.49295563
CC1CC2CC2C2CC12,0.3056,87.97,-0.2382,0.0778,0.3159,1151.1646,0.208724,33.442,-2210.567997403,-2225.9953061681,-2239.036198206,-2054.8554041071
C#CC1OC2CC3C2C13,1.8061,76.03,-0.2466,0.0389,0.2856,959.9872,0.13688,28.61,-1744.114829834,-1754.817623338,-1764.300539346,-1627.881337764
Cc1cocc(c1=O)N,2.7307,76.18,-0.2087,-0.0305,0.1782,1102.511,0.125333,31.069,-1659.6866314291,-1668.793042037,-1677.68296204,-1550.2816922971
CC1COCCN1C=O,3.0598,77.07,-0.2347,0.0278,0.2625,1211.0138,0.172718,32.346,-1894.186744729,-1906.6358957801,-1917.897799803,-1758.548164343
CCOCC(CO)C#C,2.069,82.67,-0.2553,0.0567,0.312,1819.1003,0.178626,39.224,-1956.8039853121,-1968.3733687451,-1980.228268773,-1817.430471358
OC1CC23OCC2NC13,0.4525,71.52,-0.2094,0.0533,0.2627,1012.9621,0.148179,30.038,-1698.2878475641,-1709.519003646,-1719.594915659,-1575.289180965
CC1COC(=O)OCO1,4.5717,65.4,-0.273,0.018,0.291,1173.3555,0.136148,30.181,-1658.8250615721,-1668.7911595101,-1678.2740755181,-1543.025178221
CC1NC(C#N)C1C#C,4.6899,78.77,-0.2544,0.0094,0.2638,1171.5475,0.134912,33.192,-1712.349696745,-1721.788687123,-1731.271603131,-1597.4233059221
c1c(coc1CCO)N,1.2408,76.3,-0.1898,0.0291,0.2189,1614.566,0.147823,33.707,-1761.142286549,-1771.322992565,-1781.398904578,-1639.805891291
C#CC1CC2OC12,2.0431,59.34,-0.2502,0.0427,0.2929,678.4733,0.100864,23.294,-1311.874707963,-1319.562948231,-1326.675135237,-1226.370331623
OC1C=CC2CC1O2,2.2451,64.08,-0.2433,-0.0053,0.238,753.9291,0.132777,25.418,-1572.705098903,-1583.0188368271,-1591.909384339,-1464.5457651361
CCC(C)(O)C#CC,1.7459,80.29,-0.2469,0.0452,0.2921,1338.9026,0.173161,37.338,-1878.996006857,-1890.0909934861,-1901.353525018,-1748.407618903
C1CC23OC2(C1)C1OC31,0.6089,69.5,-0.2525,0.0618,0.3143,898.2969,0.13728,27.171,-1693.0952105891,-1704.06971549,-1713.552631498,-1576.2053441051
CCc1c(nn[nH]1)OC,3.2903,75.94,-0.2145,0.0027,0.2172,1285.8517,0.148018,32.247,-1701.7259693751,-1711.947463476,-1722.0233754891,-1580.460482634
c1cc(nc(c1F)O)N,3.1824,69.77,-0.2024,-0.0119,0.1905,1113.8893,0.102135,29.134,-1477.713413992,-1485.5089582991,-1493.2128862921,-1380.942741066
O=C1CC2CCC2C=C1,3.7242,82.31,-0.2333,-0.0467,0.1865,1138.8154,0.161805,29.602,-1930.149285519,-1942.373788348,-1953.042696366,-1800.9583601081
CC(CO)C1CC2NC12,2.4765,81.72,-0.2292,0.0776,0.3068,1393.8734,0.194307,35.661,-2019.3189419281,-2032.983577912,-2045.430846436,-1871.239368108
CNC1=NOC(=N)O1,3.9567,58.18,-0.2305,0.0279,0.2584,980.4227,0.095657,26.024,-1243.838299656,-1250.770391579,-1257.881323567,-1155.963194314
CCN1C2CC3NC3C12,2.4137,81.8,-0.2016,0.0697,0.2713,1084.0654,0.18452,32.056,-1955.077708053,-1968.690888299,-1980.545788327,-1812.5045257081
Cc1nc(no1)CC#N,4.0762,67.76,-0.2996,-0.0375,0.2621,1298.4693,0.100861,28.232,-1470.251076964,-1477.515121148,-1485.219049141,-1375.034743831
c1c(ncnn1)N=CN,7.1525,80.35,-0.2229,-0.0624,0.1604,1290.2075,0.102976,27.648,-1420.559894272,-1428.090002272,-1435.793302756,-1324.52717193
OC12CC3C(C1)C23C=O,3.3138,74.46,-0.248,-0.0316,0.2164,967.9336,0.135708,29.823,-1714.4945225071,-1724.7888076521,-1734.271096151,-1598.611180459
CN1CC2OC=NCC12,2.6969,76.52,-0.2198,0.033,0.2528,1070.7697,0.161183,29.868,-1804.660663208,-1816.632907419,-1827.301815437,-1675.158493333
CC(=O)C1(CCC1)CO,2.4723,78.23,-0.2385,-0.0088,0.2297,1189.0992,0.180653,36.468,-1991.19273353,-2003.616784221,-2015.471684249,-1850.381596457
C1C(=O)N(C=N1)CCO,3.2846,70.45,-0.2402,-0.01,0.2302,1214.295,0.136684,30.812,-1665.074423703,-1674.7832429511,-1684.266158959,-1549.740779539
O=CC1OC2CC1C2,3.4521,64.57,-0.2429,-0.0277,0.2152,808.9747,0.131352,24.997,-1573.519605585,-1583.674583732,-1592.565131244,-1465.847846311
CC(O)CCOCCO,3.032,80.47,-0.2572,0.0661,0.3233,2270.0894,0.202967,40.021,-2053.7139652361,-2066.998330766,-2080.0392228041,-1901.110679035
COC1=COC=NC1=N,3.8787,72.59,-0.2244,-0.0273,0.1971,1112.7026,0.113931,28.469,-1519.2482347021,-1527.755374215,-1536.052298213,-1416.235102244
C1C2C3OC3C1C1OC21,1.5866,67.88,-0.2613,0.0704,0.3317,860.2268,0.139271,25.33,-1710.8022595511,-1722.294459377,-1731.776747876,-1593.3419873861
COC12CC1OCCC2,1.9461,78.48,-0.2369,0.0877,0.3246,1192.682,0.182966,33.377,-1972.9999926021,-1986.259257772,-1998.1141578,-1830.8403386881
CC1(O)C2OC(C#N)C12,3.8559,68.81,-0.2506,-0.0066,0.2441,1080.21,0.122454,31.621,-1596.5686386641,-1605.524447112,-1614.4143671151,-1487.3569723041
CC1CC=C(C)C1CO,1.3748,87.85,-0.2213,0.0358,0.2571,1311.1675,0.205412,37.643,-2174.8771680101,-2189.0776966801,-2202.118588718,-2020.4992863571
OC1C(O)C1(C=O)C#C,2.0406,71.02,-0.2494,-0.0518,0.1976,1072.2563,0.108875,33.498,-1530.4944510001,-1538.232264479,-1546.529188477,-1428.233701833
CN1C(=O)C=C(C1=O)N,3.2912,72.04,-0.2298,-0.0634,0.1664,1090.7626,0.11276,31.324,-1571.730577426,-1579.42132773,-1587.718251728,-1469.955520225
Cc1coc2c1CCC2,0.946,82.47,-0.2013,0.0301,0.2314,1171.3807,0.161567,30.393,-1941.463900298,-1953.364608483,-1964.033516501,-1812.613712274
CC1C=CC(CO)C1C,1.2945,87.07,-0.2308,0.0283,0.259,1396.0214,0.205691,37.318,-2169.1856613801,-2183.5518524261,-2196.592744464,-2014.5724638521
OC1COC(=O)C1C#C,5.212,67.04,-0.26,0.0087,0.2688,1057.6741,0.111256,30.783,-1558.8277373681,-1566.909425779,-1575.206349777,-1456.587068489
C1OC1C12CN1C1CC21,2.0165,74.62,-0.2263,0.0642,0.2905,1063.8039,0.147691,29.409,-1726.350050044,-1737.6972952911,-1747.772579795,-1603.5697565771
OC1C(=O)C2OC12C#N,2.5662,61.45,-0.2653,-0.0686,0.1967,1043.3327,0.074905,28.234,-1299.3835138091,-1304.989679215,-1311.507615198,-1216.894318214
CC1OC2C(C3CC3)C12,1.4837,82.97,-0.2277,0.0872,0.3149,1243.7464,0.182432,33.177,-2001.5152565801,-2014.825977488,-2026.680877516,-1859.853844812
CC1(C#N)C2CC(=O)C12,2.7685,74.92,-0.2633,-0.0399,0.2234,1139.3822,0.123328,30.708,-1678.769807628,-1687.832292606,-1696.7215851,-1569.833617719
COCC1CN=C(C)O1,1.9476,77.13,-0.2407,0.031,0.2717,1566.075,0.170109,33.851,-1885.1179846611,-1896.812869894,-1908.074773917,-1750.983543348
c1c(c(oc(=O)n1)N)F,6.2646,63.73,-0.2279,-0.0594,0.1685,1052.4703,0.075825,28.583,-1290.984933353,-1296.565998399,-1303.083934382,-1208.510170465
CC1CC2OC2(C)C1,1.8372,74.02,-0.2503,0.0884,0.3387,940.049,0.177341,30.984,-1896.4602098361,-1909.2777086701,-1920.540240202,-1762.802675363
CC(C)(C#N)C(=O)NC,0.8966,77.48,-0.2626,0.0165,0.2792,1252.7977,0.157171,37.295,-1851.042363434,-1861.233109594,-1871.902017612,-1723.956730718
CCC1=CCNCC1=O,3.463,83.24,-0.2249,-0.0451,0.1798,1266.251,0.171913,33.288,-1944.955360374,-1957.1541353341,-1968.415411848,-1809.9035009031
CC1CCC2OC2C1C,1.7253,84.33,-0.2563,0.0788,0.3351,1174.8001,0.207302,34.879,-2169.3381460671,-2184.2998431541,-2197.340735192,-2013.9374247441
CCCC(C)OCC,0.9629,83.21,-0.2458,0.0875,0.3333,1543.3559,0.220822,38.292,-2146.343706271,-2160.866147058,-2174.50066261,-1989.0428876961
CC1C2C3CC(CO3)N12,0.39,77.59,-0.2176,0.0894,0.307,933.9041,0.174388,29.249,-1899.7176090551,-1913.1745395601,-1924.435816074,-1762.7669073501
N#CC1NCC2CC1C2,4.916,77.87,-0.2399,0.0247,0.2646,1043.1451,0.163262,29.739,-1863.395505608,-1875.61185082,-1886.280758838,-1733.787286712
[O-]C(=O)C1CCC[NH2+]C1,14.9517,78.99,-0.163,-0.0155,0.1475,1305.4921,0.173877,32.195,-1865.4418124571,-1877.907906251,-1889.169810274,-1730.14898953
OC1C2COC(C=O)C12,4.1019,68.01,-0.2432,-0.0391,0.2041,968.2563,0.135619,29.898,-1676.7140881441,-1686.772429905,-1696.255345913,-1561.150148177
CC(C)N(C)C(C)C#N,4.2814,86.63,-0.2256,0.0353,0.2608,1423.2968,0.203639,40.309,-2117.4720171811,-2131.0174264551,-2144.058318493,-1963.5917501651
O=C1C2C3NC2(C#N)C13,4.2191,67.37,-0.2565,-0.0264,0.2301,969.9282,0.089944,25.647,-1390.763884425,-1398.109504779,-1405.219809258,-1300.6943801101
CN1CC11CCC(=O)C1,3.1886,79.67,-0.2286,-0.0163,0.2122,1289.2209,0.1704,33.162,-1928.7499404491,-1941.0836298441,-1952.345533867,-1793.518613404
CC1(C)C2COC(=N)C12,3.2379,80.83,-0.2495,0.027,0.2765,1114.5638,0.171651,33.209,-1937.9015317051,-1950.3230723601,-1961.584976383,-1802.147489663
CC1CCCNC(=O)O1,4.4835,75.99,-0.2456,0.0408,0.2864,1207.8705,0.172796,32.923,-1911.4583024451,-1923.813327146,-1935.075231169,-1775.89439563
CC12C3CC1(C)OCC23,1.5227,81.5,-0.2305,0.0876,0.3181,1002.6912,0.182891,33.08,-2031.1537616681,-2044.6445776591,-2056.499477687,-1888.6445852411
CC1C2C(CCN12)C=O,2.528,79.11,-0.2322,-0.0229,0.2092,1226.4464,0.171132,32.399,-1920.0790210871,-1932.3436844921,-1943.604961006,-1785.2624774911
CN1CCC1(CO)C#N,4.3413,75.9,-0.2418,0.0175,0.2592,1103.4673,0.158753,34.417,-1803.064280312,-1814.004899727,-1824.673807745,-1674.7907730591
CN=c1n(c(co1)N)C,4.165,78.4,-0.1717,0.0511,0.2228,1242.3421,0.146908,34.458,-1710.0216383551,-1719.801993629,-1729.877905642,-1588.928716589
CC1=CC2(C)CC(C1)O2,1.6549,84.28,-0.2259,0.0149,0.2408,1149.8803,0.182549,33.684,-2041.9676242651,-2055.3787466131,-2067.233646641,-1899.5808120931
O=C1CNCC2NC12,3.3414,64.69,-0.2158,-0.0182,0.1976,823.2157,0.133703,25.875,-1530.240309855,-1540.274806274,-1549.164726277,-1422.239108356
CC12C3CC3C1OC2=N,2.7306,75.88,-0.2555,0.0262,0.2817,969.043,0.148097,30.283,-1776.858249454,-1788.0875230091,-1798.163435022,-1653.8758980891
O=C1CN2C3CC1CC23,2.7034,73.83,-0.2201,-0.0125,0.2076,912.4602,0.151033,27.269,-1813.150859978,-1825.003877479,-1835.079789492,-1689.6621088501
CC(C)c1c[nH]nc1,2.2553,73.18,-0.2324,0.0267,0.2591,1037.3861,0.155452,29.652,-1734.1838724,-1745.1564947741,-1755.232406787,-1614.3214957831
N=C1OC2CCC(C2)O1,4.9829,72.28,-0.2386,0.0565,0.2951,961.5495,0.151039,28.0,-1771.781074135,-1783.389990635,-1793.465902648,-1648.56654444
CC12CC3OC1OC3C2,2.2544,72.64,-0.2534,0.09,0.3434,889.0476,0.162483,27.935,-1859.6084887931,-1872.419085028,-1883.0879930461,-1729.193293323
CC#CC12CC1OC2,1.8452,76.01,-0.2225,0.0382,0.2608,1201.5868,0.129238,28.641,-1594.7338023481,-1603.8904136761,-1612.780961188,-1489.578354164
CC1CC(=O)C(=N)N1,4.4334,67.67,-0.2331,-0.057,0.1761,925.9814,0.131492,28.374,-1565.737238967,-1575.154894039,-1584.045441551,-1458.832295691
COC=NCCCCO,2.5041,85.51,-0.2477,0.0234,0.271,2779.6414,0.191335,38.57,-1992.299031897,-2004.600718333,-2017.048614366,-1846.8298955171
O=CC1CC2C3CN1C23,2.4922,74.22,-0.2342,-0.0273,0.2069,1014.1062,0.149256,28.023,-1777.7681375041,-1789.3149306131,-1799.390842626,-1654.84790953
CCOC1CCCO1,0.5775,71.63,-0.2575,0.0894,0.3469,1184.896,0.177681,30.567,-1845.396664961,-1857.82197067,-1869.084502202,-1713.070704586
NC1=CC(=N)OC1CO,4.8225,75.63,-0.2102,0.0008,0.211,1217.8486,0.137365,32.249,-1654.837869386,-1664.673445452,-1674.15636146,-1538.717328936
c1c2c([nH]c(n2)N)[nH]n1,5.1397,70.37,-0.1943,0.0282,0.2225,1053.1274,0.10551,27.339,-1418.941548561,-1426.957348527,-1434.66127652,-1321.353231408
O=CC1C2CN=COC12,3.246,69.7,-0.2508,-0.0305,0.2203,1036.2436,0.125453,27.889,-1623.84896493,-1633.3651389151,-1642.255058918,-1514.4528109241
NC(C(N)=O)C(F)(F)F,2.8992,50.98,-0.2536,0.0083,0.2619,1070.7043,0.097201,32.416,-1324.4725786471,-1331.259088482,-1338.963016475,-1229.131371223
CC(C)(C#C)OC=NC,3.1836,86.8,-0.2467,0.0259,0.2727,1581.6444,0.165791,39.192,-1901.553700389,-1912.493692295,-1923.755596318,-1767.886125772
O=CN1CC11CNC1=O,5.5685,68.94,-0.2551,-0.0091,0.246,1113.6811,0.112068,29.296,-1516.6359147351,-1524.776588992,-1533.07351299,-1414.2452712051
c1[nH]c2c(n1)c(on2)N,1.9379,67.98,-0.1971,-0.0101,0.187,963.6918,0.092516,26.326,-1340.085630076,-1347.422465304,-1354.533397292,-1249.062312081
OCC1(CO1)C(O)C#C,0.3399,69.23,-0.2656,0.0233,0.2889,1190.545,0.133192,34.779,-1640.7923354391,-1650.042445608,-1659.525361616,-1525.801938698
O=C1CC(C#N)C2CN12,1.6008,69.1,-0.2713,-0.0299,0.2415,1087.602,0.113763,27.809,-1575.316163852,-1583.944412602,-1592.2413366,-1472.720324879
COCC1CC(C)C1=O,1.889,80.85,-0.2382,-0.0179,0.2203,1636.4186,0.180085,35.921,-1988.1411572631,-2000.3832303441,-2012.238130372,-1848.0158875271
CC1CCOCC1O,1.7597,70.38,-0.2475,0.0767,0.3242,938.7038,0.17873,30.894,-1845.0490249751,-1857.8953892231,-1869.157920755,-1711.146761992
CCC1C(=O)CC11CC1,2.5902,83.46,-0.2365,-0.019,0.2174,1295.5778,0.180871,35.089,-2038.7271677891,-2051.539019042,-2063.39391907,-1897.766683574
C1CC1C(C#N)C#N,4.6023,65.99,-0.3265,-0.0082,0.3183,1007.9529,0.107213,27.378,-1467.50509758,-1475.077876192,-1482.781804185,-1374.255377653
COC1CCC2COC12,2.6226,78.19,-0.2397,0.0705,0.3102,1209.6955,0.183632,31.963,-1975.5489341601,-1988.8947955721,-2000.7496956,-1833.6616191521
Cc1c(onn1)COC,4.655,72.35,-0.255,-0.0306,0.2244,1338.4345,0.133783,31.766,-1621.526554121,-1630.7754092721,-1640.2583252801,-1507.275990491
CC1CCC(=O)C1CO,3.804,78.06,-0.2467,-0.0288,0.2179,1244.2711,0.182926,34.631,-2010.2658695851,-2023.2496583041,-2035.104558332,-1868.5724548581
C1OC23C4CC2C(C4)C13,1.5464,77.85,-0.2256,0.0762,0.3017,897.1143,0.162628,26.912,-1854.7572167141,-1867.8363868011,-1878.505294819,-1724.2968405961
OCC1=NC(=O)N=NO1,1.5197,57.25,-0.2752,-0.0531,0.2221,1584.1758,0.07136,32.747,-1280.5927568041,-1284.106807204,-1290.6247431871,-1203.65011326
C12C3C4C1C1C2C3C41,0.0,68.99,-0.2559,0.0755,0.3314,591.7634,0.133414,20.899,-1613.731009814,-1625.10398293,-1633.994530442,-1504.924086759
C1CC11C2CC1C=CC2,0.1801,86.79,-0.2288,0.0226,0.2514,1012.4951,0.185164,30.887,-2078.381971535,-2092.4745686571,-2104.329468685,-1935.5697082611
OC1CCC1(O)C#C,1.0653,67.09,-0.2477,0.0241,0.2718,907.2232,0.128352,31.384,-1554.805404678,-1563.819571463,-1572.710118975,-1448.111304426
O=C1OC2C3CC2(C3)O1,5.0358,65.02,-0.2955,0.0251,0.3206,932.7648,0.1145,24.986,-1537.3399466811,-1546.8667883191,-1555.163712317,-1433.37488307
CC12NC1C1CC21CO,2.7755,79.0,-0.198,0.0699,0.2679,1145.9971,0.169871,34.363,-1869.600942109,-1881.7871668891,-1893.049070912,-1734.272351169
CNc1c(n[nH]n1)O,0.7791,60.44,-0.1941,0.0136,0.2077,921.4256,0.108506,27.912,-1312.76137818,-1320.195477303,-1327.899405296,-1218.536509267
CCC12CC3OC3C1N2,2.4414,77.15,-0.235,0.0667,0.3017,1166.3258,0.172252,31.486,-1908.5642309371,-1921.3453342491,-1932.607238272,-1772.6834320771
CC12NC(=O)C3C1NC23,2.4906,72.28,-0.2283,0.0078,0.2361,985.9293,0.137716,28.916,-1669.776976149,-1680.426431388,-1689.909347396,-1552.803650968
COc1cccn1C=O,3.9296,75.11,-0.2047,-0.0277,0.177,1194.8596,0.124709,29.948,-1652.4627478211,-1661.5164476731,-1670.406367676,-1543.5002025341
COCC1(COC1)O,3.0335,64.59,-0.2461,0.0681,0.3142,1095.6637,0.152263,30.855,-1636.0734677591,-1646.641974337,-1656.718513859,-1516.4972352461
CCC1C=CC2COC12,1.4418,83.8,-0.2412,0.0169,0.2581,1227.1645,0.183927,32.02,-2035.8343512991,-2049.2699464981,-2061.124846526,-1894.0361425691
CCCCC1CC1O,1.2954,79.32,-0.2515,0.0823,0.3337,1643.0621,0.19898,35.313,-2007.2249609711,-2020.6593011521,-2033.107197185,-1862.483107522
CC1C2CN2C2CC12O,2.5743,77.04,-0.2264,0.0703,0.2967,1027.6472,0.171404,32.978,-1898.1626417531,-1910.8282834091,-1922.089559923,-1762.008876478
CC1NC1C(=O)C1CN1,3.4138,79.39,-0.25,-0.0315,0.2184,1378.8761,0.15945,32.848,-1791.9278780891,-1803.171584351,-1813.83986486,-1663.713984191
O=C1OCCC1CC#N,6.9993,68.72,-0.279,-0.0046,0.2743,1230.4197,0.125483,29.156,-1663.540164198,-1672.657869968,-1681.547789971,-1554.8323875651
CC(=O)C(=N)OC=O,3.4468,58.56,-0.2832,-0.089,0.1943,1003.5646,0.092518,27.956,-1323.511234859,-1329.8553508491,-1336.9669103461,-1237.115795739
C(C(=O)C(=N)NC=N)O,4.1743,70.71,-0.2598,-0.0764,0.1834,1490.5277,0.12394,32.584,-1541.9590404301,-1550.372053593,-1559.261346087,-1433.3497827101
CN=C1OC23CN(C2)C13,1.8273,78.18,-0.2398,-0.0118,0.228,1151.3346,0.135096,29.588,-1579.3479091771,-1589.597641183,-1599.080557191,-1463.208543457
COCC1(C)CO1,2.4027,61.35,-0.2572,0.0825,0.3397,903.0089,0.146021,28.623,-1542.2916202001,-1552.282818498,-1561.766989524,-1431.412662427
CC1CCC2OCC1O2,1.5207,76.16,-0.2476,0.0775,0.3251,1010.7981,0.185711,30.849,-2002.7677645441,-2016.655166223,-2028.5100662511,-1859.7666210611
CCC1COCCO1,0.2079,71.68,-0.2326,0.0923,0.3249,1098.2556,0.17817,30.381,-1839.587186639,-1852.316206704,-1863.578738236,-1706.1574379331
CN=C1OC(C#C)C1O,1.9328,74.67,-0.257,0.0038,0.2608,1238.9186,0.121569,33.177,-1591.925072064,-1600.250233967,-1609.14015397,-1483.965286159
CCC1C(O)CC1=NO,1.5577,79.68,-0.2416,0.0057,0.2473,1366.3099,0.168557,36.661,-1842.2904954111,-1853.779557692,-1865.041461715,-1707.9063055161
CC1OC1C(=O)NC=O,5.735,69.29,-0.2565,-0.0445,0.212,1385.3313,0.122062,31.778,-1589.1979179501,-1597.6686619411,-1606.5585819441,-1481.151535803
Cc1c([nH]cc1C#C)C,2.8164,90.13,-0.1956,0.0192,0.2148,1269.5695,0.146294,35.133,-1867.6512716461,-1877.5822290801,-1887.658141093,-1746.9957236531
CC1OC1(CO)C1CN1,2.1388,74.75,-0.2484,0.0711,0.3196,1238.9928,0.170175,34.9,-1843.6954880621,-1855.6100014451,-1866.871905468,-1708.543227151
CN(C=O)C(=O)C=O,1.4922,57.7,-0.267,-0.1046,0.1625,980.0466,0.093419,27.487,-1328.4164727121,-1334.789454116,-1341.901013613,-1242.027308682
NC1(CC1C#N)C1CN1,4.0475,77.67,-0.2469,0.0193,0.2663,1272.9573,0.148052,33.361,-1729.165682927,-1739.5540944221,-1749.630006435,-1607.135890224
CC1C2C3CC3C12C#N,4.5373,81.17,-0.2297,0.0134,0.2431,1095.7423,0.148117,31.284,-1814.8721171651,-1825.8234042331,-1835.899316246,-1692.6082636051
[O-]C(=O)CC1C[NH2+]C1,5.3696,64.19,-0.2534,0.0186,0.2721,1114.1803,0.143979,28.44,-1625.420874975,-1635.635466477,-1645.119009994,-1511.815390597
CC1(OCC1C=O)C#N,3.8742,69.63,-0.2765,-0.0509,0.2256,1108.8514,0.12162,31.647,-1622.7683944321,-1631.2956142331,-1640.184906727,-1514.866339355
Cc1c(cccn1)C=O,1.4456,80.99,-0.2544,-0.0728,0.1816,1143.1828,0.125376,28.968,-1725.3818036571,-1734.6595242221,-1743.548816716,-1616.364037578
CN1C2C3CC1(C#C)C23,1.0049,82.63,-0.213,0.0284,0.2414,1018.1683,0.146788,31.605,-1784.536449578,-1795.5925306491,-1805.668442662,-1661.9588415181
CC1C=C(C)C2OC12C,1.7089,84.39,-0.2314,0.0115,0.243,1201.3622,0.180938,35.546,-2044.231676737,-2057.0642357871,-2068.919135815,-1902.5602248251
Cn1c(c(cn1)CO)N,2.4974,76.0,-0.1983,0.0369,0.2353,1221.8486,0.149134,33.391,-1711.769878429,-1721.999530147,-1732.07544216,-1589.686119952
O=CN1C2C=CC(=O)C12,2.1244,70.06,-0.2497,-0.0775,0.1721,1133.6846,0.100919,26.899,-1506.025365054,-1513.884915279,-1521.588843272,-1409.840158025
COC1CC2C1N2C,1.8173,72.27,-0.2302,0.0844,0.3147,1053.8352,0.164614,30.414,-1734.5333949131,-1746.267813213,-1756.936721231,-1607.827405142
CC1=CC(=O)NC1,4.6322,60.8,-0.2383,-0.0204,0.2178,758.1085,0.114051,24.429,-1411.999416494,-1420.112480355,-1427.817035857,-1320.3592571521
O=CC1CC(CC#N)O1,4.0032,69.53,-0.2612,-0.0467,0.2145,1364.7301,0.122661,30.402,-1625.2068944061,-1633.9035416371,-1642.79346164,-1517.6449492071
c1c[nH]nc-2ccnc12,4.5015,80.61,-0.2091,-0.0584,0.1507,938.9256,0.106235,24.037,-1528.297541991,-1537.06447023,-1544.767770714,-1430.656514082
CC1=CC(=O)CC2NC12,4.91,80.58,-0.2323,-0.0455,0.1867,1130.723,0.148715,30.739,-1812.3570610931,-1823.331565994,-1833.407478007,-1689.989668548
C1C2OC2C2=C1NC=C2,3.0448,74.5,-0.1977,0.0356,0.2333,985.2665,0.127785,26.508,-1685.8656794001,-1696.038227799,-1704.928147802,-1575.577207596
COC=NCCC1CO1,3.6761,82.12,-0.2488,0.0209,0.2697,2322.8473,0.168422,34.887,-1853.648408311,-1864.927882586,-1876.189786609,-1720.708116625
O=CC1(CN1)C1CCC1,2.1178,79.69,-0.2564,-0.0352,0.2212,1273.1844,0.171307,32.496,-1910.7755726531,-1923.096711868,-1934.358615891,-1775.7274782361
CC1CC2OC(C#N)C12,4.3541,75.2,-0.2676,-0.0015,0.266,1068.9566,0.147947,30.72,-1785.433159939,-1796.301615819,-1806.377527832,-1663.4811783521
CC1CN(C)C(=O)N1,3.9038,68.94,-0.2306,0.0624,0.293,951.0907,0.155409,29.9,-1701.33377625,-1712.2210574,-1722.297596922,-1580.9116616051
CC1NC2=CC(=N)OC12,4.269,79.27,-0.2252,-0.0299,0.1953,1080.6455,0.136714,30.004,-1672.7588989171,-1683.006748396,-1692.489664404,-1556.5341919731
CC12CC(C1)CC=CC2,0.1616,90.44,-0.2343,0.0374,0.2717,1122.7037,0.208046,33.764,-2223.507860492,-2238.8567306321,-2251.89762267,-2067.7576166561
CCC1CN=C(C)O1,1.4525,72.56,-0.2383,0.0331,0.2714,1099.7766,0.165451,30.768,-1800.351558905,-1811.855681402,-1822.52458942,-1674.352144268
C1CC(C1)C12CN(C1)C2,2.0364,86.01,-0.2223,0.0789,0.3012,1281.4915,0.196489,31.399,-2045.8136269261,-2060.3981911041,-2072.846087137,-1897.2207507441
CC1C(C=O)C1C1CO1,3.8231,76.66,-0.237,-0.0136,0.2234,1166.7641,0.157763,33.143,-1843.6829378821,-1854.836282848,-1865.505190866,-1715.930890608
CC1C(C(N)=O)C1(C)C,3.1672,84.52,-0.241,0.0285,0.2695,1274.6595,0.192216,39.733,-2076.27040375,-2089.088530093,-2101.535798617,-1928.7204475261
C#Cc1cncnc1,1.9572,71.83,-0.2558,-0.0556,0.2002,884.5438,0.085725,23.381,-1351.673838779,-1358.404500313,-1364.923063805,-1270.376910284
OC1CC2CC12C1CC1,1.3326,82.84,-0.2378,0.0784,0.3161,1206.9982,0.182752,33.827,-2009.4570104841,-2022.672977533,-2034.527877561,-1868.011461812
CCC(C=O)(C=O)C#C,2.0625,76.42,-0.2559,-0.0609,0.195,1160.8999,0.130777,35.785,-1722.4758094781,-1731.183124362,-1740.6660403701,-1608.4310688001
COC=NCC1CN1,1.4827,71.98,-0.247,0.0214,0.2685,1342.8164,0.153129,30.767,-1636.674621381,-1647.025382336,-1657.101294349,-1517.7334279761
C(C1CN1)N1C=CN=N1,4.0738,74.33,-0.258,-0.0018,0.2561,1332.4692,0.138612,28.086,-1619.531075501,-1629.814065484,-1639.296981492,-1503.7186419701
COC1CC2CN2C1C,2.2506,81.75,-0.2234,0.0773,0.3006,1156.6729,0.194856,34.379,-2036.7511419481,-2050.7081971261,-2063.156093159,-1888.0001334981
C1OC2C=CCC22OC12,2.2592,71.97,-0.2488,0.0076,0.2564,936.1955,0.137716,27.142,-1729.5334032011,-1740.3830338111,-1749.865949819,-1612.9767439961
CCc1c(nn[nH]1)O,3.3468,63.65,-0.2213,0.0002,0.2215,949.3494,0.119993,27.589,-1432.1292777051,-1440.650849925,-1448.948401432,-1331.667596841
CNC1=NC(C)C2OC12,2.2829,78.25,-0.22,0.0192,0.2391,1224.1956,0.159662,32.822,-1811.279000631,-1822.646326166,-1833.315234184,-1682.366689216
OC1CCC2(CN2)C=C1,1.6359,81.91,-0.2355,0.008,0.2436,1257.5442,0.172785,32.665,-1917.8112035611,-1930.4592749651,-1941.720551479,-1782.0057057811
CCC1C2CC1C21CC1,0.1662,91.41,-0.2628,0.0956,0.3584,1372.4238,0.206326,34.549,-2172.81893849,-2187.8320913151,-2200.872983353,-2017.90579166
OCC1C2C3N1C2C3=O,2.3074,69.85,-0.2598,-0.0243,0.2355,1199.1907,0.124161,28.406,-1561.7494192721,-1571.2863010541,-1580.176221057,-1452.2710615871
CC1C(CC11CC1)C#C,0.7328,90.22,-0.2504,0.0512,0.3016,1340.0196,0.180986,36.049,-2057.441996205,-2070.2695351831,-2082.124435211,-1916.333419866
OCC12NC3C4C1N4C23,1.9487,69.83,-0.2192,0.0592,0.2784,957.5287,0.137578,27.852,-1616.824629184,-1627.558170629,-1637.041086637,-1500.011946307
CC#Cc1c(cc[nH]1)O,2.6075,88.56,-0.1812,0.0116,0.1928,1441.9815,0.124213,32.608,-1687.5963492221,-1696.1191764601,-1705.009096463,-1580.1297853911
OC1C2CC(O)CC12O,2.2682,70.36,-0.2176,0.0557,0.2733,1042.9695,0.159631,33.451,-1803.2751233361,-1814.931103011,-1825.600011029,-1673.7673058801
CC12CCC34CC(C13)N24,1.5474,82.83,-0.2242,0.0832,0.3074,958.2527,0.172574,29.84,-1923.9482415811,-1937.2834353401,-1948.545339363,-1787.3269821011
CC#CC(O)C1CO1,1.5828,69.56,-0.2518,0.0392,0.291,1259.7308,0.128217,30.722,-1551.8586224141,-1560.450475642,-1569.3410231541,-1447.386531531
C1CN2C3C4NC4C2C13,2.7511,77.97,-0.2103,0.0794,0.2897,935.1146,0.163882,26.619,-1819.244599877,-1832.345732779,-1843.014640797,-1688.43219121
O=C1C(CC1C#N)C#C,4.1543,74.84,-0.2653,-0.0565,0.2089,1254.8487,0.09895,30.364,-1538.2266168981,-1545.3319013051,-1553.035829298,-1443.5129184741
CC(OC=O)(C#C)C#N,4.0036,70.11,-0.2937,-0.0306,0.2631,1185.9268,0.096451,33.111,-1488.0892753071,-1494.5714432771,-1502.27537127,-1393.347966487
CCC1(CC#N)CCO1,5.1993,78.6,-0.2592,0.0292,0.2884,1245.8475,0.16999,34.548,-1929.804155569,-1941.588774589,-1952.850678612,-1795.5580176541
C1C2OCC=C3CN1C23,1.1082,76.56,-0.2211,-0.0013,0.2198,909.6422,0.150451,27.299,-1757.5485425061,-1769.412855169,-1779.488767182,-1633.93930965
COC1CC1(C)OC,0.7472,72.23,-0.2346,0.0853,0.3199,1125.7567,0.173751,34.526,-1813.8681027651,-1825.5937359391,-1836.855639962,-1681.487549107
CC1OCC(C=C1)C#C,0.8924,84.47,-0.2475,0.0105,0.2581,1349.17,0.158678,33.576,-1896.8555405061,-1908.2605165811,-1918.92879709,-1768.50233961
COC(C)CC(C)C=O,3.8417,83.89,-0.2422,-0.0155,0.2267,1669.6207,0.201521,40.016,-2116.9179267341,-2130.081810536,-2143.122702574,-1964.9258342991
OC1CC1C12CC1CO2,2.4076,75.45,-0.2352,0.0663,0.3015,1121.5063,0.159067,31.771,-1819.9568225921,-1831.747716702,-1842.415997211,-1691.1185572391
O=C1CC(C#C)C2OC12,2.5401,71.12,-0.2503,-0.0381,0.2122,1117.5258,0.11158,29.233,-1591.9451523521,-1600.4403691941,-1608.737293192,-1489.543841169
COCC(O)COC=N,1.8435,75.13,-0.2625,0.0217,0.2842,1782.9348,0.168552,36.428,-1810.0930086211,-1821.189877777,-1832.4517818,-1676.806959476
CCc1cc(cn1C)N,1.8099,88.56,-0.1669,0.0494,0.2163,1379.2374,0.18294,36.873,-2012.641618659,-2024.9840931801,-2036.838993208,-1871.653524048
C1COCC(=O)CO1,2.665,61.2,-0.2391,-0.0259,0.2132,897.8043,0.130938,26.713,-1535.8533778601,-1545.523919059,-1554.414466571,-1428.828580365
CNC1(CC1C=O)C#N,4.4949,75.88,-0.2528,-0.0537,0.1991,1296.3498,0.133875,33.658,-1682.3095858971,-1691.4461169371,-1700.929032945,-1567.748405312
c1cn2c(n1)C=CC2,3.8467,70.25,-0.2037,-0.0232,0.1805,756.0431,0.111306,22.203,-1494.229450872,-1503.170826613,-1510.875382115,-1398.9949199781
CC1(CC1O)C=O,3.9352,58.71,-0.2487,-0.0178,0.2309,772.5011,0.12267,27.719,-1433.659772156,-1442.127378602,-1450.425557618,-1335.605843325
[NH3+]CC1=CC(=O)N=N[N-]1,8.6806,71.98,-0.2245,-0.0541,0.1704,1228.3285,0.114453,29.067,-1458.960935036,-1467.3262575151,-1475.6231815131,-1355.9239572361
OC1CC2CC=CC12,1.6836,71.83,-0.2369,0.0141,0.251,856.4664,0.155996,27.358,-1763.0379912381,-1774.774919574,-1784.851459096,-1642.261961517
OC12CC3OC(C1)C23O,0.4475,67.41,-0.2384,0.0587,0.2972,912.0615,0.135039,30.717,-1648.6976938211,-1658.963113552,-1668.44602956,-1532.162997431
CC1NC2(COC12)C=O,1.0618,73.37,-0.2376,-0.0448,0.1928,1115.2928,0.146928,31.17,-1725.993624932,-1736.762306881,-1746.838218894,-1603.574776649
NC(=O)C1CC(C1)=NO,3.8223,74.17,-0.241,0.0093,0.2502,1476.0037,0.13459,33.759,-1627.1415046531,-1636.3213338141,-1645.804249822,-1512.7836369841
O=CN1CC2NC2C1=O,6.7761,67.18,-0.2452,-0.0334,0.2118,1047.1931,0.113987,27.461,-1529.445255952,-1538.094212499,-1546.391136497,-1426.3656075401
O=C1CC2CCN3C2C13,3.242,74.29,-0.2331,-0.0248,0.2083,933.5449,0.150844,27.326,-1808.5361587921,-1820.343368136,-1830.419280149,-1685.1785570451
OCCC1COC2CC12,1.2948,77.67,-0.2283,0.0762,0.3045,1494.6572,0.183205,33.52,-1973.2152281891,-1986.306948456,-1998.161848484,-1831.698143491
CC1OC2C(NC12)C#C,2.1004,78.83,-0.2327,0.0278,0.2606,1235.6801,0.146753,32.206,-1749.476894239,-1760.183452797,-1770.258737301,-1627.363642839
COCC12CC(C1)CO2,0.6861,79.37,-0.2356,0.0862,0.3218,1333.4648,0.182901,32.531,-1966.5178246321,-1979.8122303061,-1991.667130334,-1824.771699149
NC1=C(F)C=NNC1=N,0.6513,71.85,-0.1964,-0.0315,0.165,1036.8176,0.102652,29.336,-1395.747560903,-1403.4533714231,-1411.157299416,-1298.712079179
COC1CC2(O)C(C)C12,1.2471,79.5,-0.2393,0.0772,0.3165,1269.8274,0.180653,36.231,-1959.8379913271,-1972.4277043941,-1984.282604422,-1818.381147493
CC1OC23CC(C2C)C13,1.4793,83.87,-0.2373,0.0637,0.301,1114.1564,0.182104,33.301,-1952.963630232,-1966.43750348,-1978.292403508,-1810.586230695
COC12CC1(C)OC2C,1.8071,79.6,-0.2256,0.0832,0.3087,1187.5017,0.179461,36.502,-1960.4818155611,-1972.9435167921,-1984.79841682,-1819.2207545351
N=COC1=CN=CN1,2.197,63.06,-0.2239,0.0008,0.2247,1024.4979,0.097342,24.443,-1317.094327825,-1324.349586883,-1331.46114638,-1229.421280381
C1C(=CNC1=O)CC=O,4.3018,74.01,-0.2206,-0.0345,0.1862,1406.3969,0.123301,30.543,-1660.3662236761,-1669.185235162,-1678.0751551651,-1552.5476272961
C#CCC#CC(=O)C=O,2.2193,76.23,-0.2626,-0.1078,0.1548,1755.8788,0.084725,31.71,-1450.4763858471,-1456.0285854791,-1463.138889958,-1364.437371839
NC(=O)C1(O)CC1C#C,3.0853,72.31,-0.2378,0.0169,0.2547,1112.6477,0.121861,34.897,-1614.726239088,-1623.1448998321,-1632.034192326,-1506.150866854
CC1CCCC=C(C)C1,0.2266,95.24,-0.2225,0.0299,0.2524,1395.8617,0.230142,37.739,-2359.897569151,-2376.0791437341,-2390.306027782,-2192.0696595921
CC(C)COC(C)C,0.9132,82.96,-0.2464,0.0858,0.3322,1511.0854,0.220197,38.956,-2147.313207676,-2161.8149406661,-2175.449456218,-1989.936460512
CCC1CC(O)C11CO1,2.1591,78.99,-0.2518,0.0597,0.3115,1343.4211,0.180823,35.76,-1967.531251667,-1980.174302999,-1992.029203027,-1826.302821109
NC1=CC(=O)C2CN2C1,5.4245,78.43,-0.2214,-0.0257,0.1957,1080.9338,0.13801,30.436,-1695.67364507,-1705.947849927,-1715.430765935,-1579.231192503
CC1C2CCCC(=O)C12,3.313,82.48,-0.2296,-0.0091,0.2205,1121.603,0.184272,32.903,-2056.0733990761,-2069.4631861181,-2081.318086146,-1914.1114104971
N=C1CC(OCO1)C=O,3.233,66.99,-0.2701,-0.0449,0.2251,1208.9764,0.124044,29.269,-1582.9711461431,-1592.082576823,-1600.972496826,-1474.03746627
CC1CC(O)C(C)C=C1,1.411,87.66,-0.2393,0.0265,0.2659,1302.2686,0.206242,37.1,-2178.5217402821,-2193.0033929841,-2206.044285022,-2023.669461825
CCc1ncc(cn1)N,3.204,84.14,-0.2196,-0.0296,0.19,1342.8691,0.149422,31.994,-1793.386209005,-1803.9936211411,-1814.069533154,-1671.5597292181
CC1OC2CC1N=CO2,1.6646,70.29,-0.2532,0.014,0.2672,912.9945,0.150668,28.232,-1767.8453376871,-1779.4460965701,-1789.522008583,-1644.277520425
CC1=NC(C)=NC(=N)O1,4.0077,76.82,-0.2508,-0.0613,0.1895,1160.6826,0.123602,30.724,-1613.348856833,-1622.20489135,-1631.094811353,-1504.32105061
NC1C2OCC(N)=NC12,3.925,73.78,-0.2076,0.0192,0.2267,1047.2665,0.15,32.117,-1688.2903741761,-1699.109256845,-1709.184541349,-1565.207621371
CC1CCC(=NO)C1C,0.8338,85.44,-0.2367,0.0129,0.2496,1359.1772,0.193748,36.813,-2044.0478166,-2057.5656154781,-2070.013511511,-1895.8615662501
C(CO)C(C#N)(C#N)N,3.9071,69.64,-0.288,-0.0255,0.2625,1313.0458,0.122669,35.068,-1573.75492146,-1581.659024824,-1590.548944827,-1465.775682776
OC1C2C3C4C=CC13N24,1.156,72.38,-0.2212,-0.0084,0.2128,895.481,0.125178,26.844,-1589.5154375041,-1599.7093212091,-1608.599241212,-1479.0807561031
CC1OC(=N)CC11CO1,3.6516,73.21,-0.2574,0.0248,0.2822,1119.629,0.147271,31.436,-1753.116446439,-1763.920896401,-1773.996808414,-1630.760349056
O1C2C3C2N2C4C2C3C14,1.5748,67.99,-0.224,0.0781,0.3021,730.0131,0.12863,22.743,-1640.673108729,-1651.7568001961,-1660.646720199,-1529.388780142
C1C2CCCC1C1OC21,1.972,79.15,-0.251,0.08,0.331,963.8365,0.187431,28.985,-2045.728285702,-2060.1992707511,-2072.054170779,-1902.2784732841
NC(C#N)C1C2CN1C2,4.3166,76.92,-0.2431,0.0223,0.2654,1203.4026,0.149657,30.779,-1699.256093951,-1710.1264323581,-1720.202344371,-1577.041813602
CC1CC2=C(C)CCC12,0.256,93.7,-0.2107,0.0305,0.2412,1229.962,0.206518,35.141,-2215.684705789,-2230.5033308241,-2243.544222862,-2060.8173671161
COC1(C)C2NC2C1O,2.4258,74.61,-0.2266,0.0763,0.3029,1070.7658,0.169805,34.902,-1837.8891472851,-1849.992540877,-1861.253817391,-1702.1495379501
C(CC1CCC1)C1CO1,1.6787,86.98,-0.2617,0.0895,0.3512,1960.9747,0.205751,34.818,-2144.8389396891,-2159.3450652421,-2172.38595728,-1991.2040286921
OC1COCC1C#N,4.28,61.04,-0.2725,0.0231,0.2956,876.3661,0.120091,26.757,-1480.4355480341,-1489.152903062,-1497.450454569,-1379.922411432
CN1N=NC(=N1)C1CO1,3.3857,69.21,-0.2702,-0.0269,0.2433,1267.7773,0.113435,27.378,-1442.226525024,-1450.608790246,-1458.905714244,-1339.505184251
CC#CC(O)C(N)=O,4.4916,66.24,-0.2469,0.0135,0.2603,1208.0584,0.116764,31.867,-1479.3825879321,-1486.925246112,-1495.2221701101,-1380.703032628
Cc1c(n[nH]n1)COC,1.2221,74.9,-0.2501,0.0027,0.2529,1342.2243,0.148048,32.091,-1703.249561227,-1713.447209986,-1723.52249449,-1581.6904002741
CC1C2COC2C11CC1,1.7576,82.02,-0.2361,0.0718,0.3079,1087.7379,0.18273,32.638,-2007.739518351,-2021.1575432981,-2033.012443326,-1865.9124442071
CCC1CC2CCC12,0.1428,81.42,-0.2591,0.0809,0.3401,1110.1842,0.201458,31.418,-2052.8398451991,-2067.29074996,-2079.739273502,-1906.7695551971
CC(C#N)C(C=O)C=O,3.3277,70.82,-0.2775,-0.0812,0.1964,1254.0945,0.120573,33.139,-1641.7022234891,-1649.7493989051,-1658.639318908,-1534.494193366
Cc1c2c(co1)CC=C2,0.7601,83.93,-0.1966,-0.0022,0.1944,1099.1067,0.137697,28.791,-1815.9238222491,-1826.4007125131,-1835.883628521,-1699.9808668461
OCC1C2CCCC12O,2.0973,77.88,-0.2444,0.0683,0.3127,1151.3046,0.183139,34.851,-1979.4947107521,-1992.404453409,-2004.259353437,-1838.1294832321
OC12C3C=C4CC(C13)C24,0.3496,77.18,-0.1932,-0.0207,0.1725,873.0344,0.136843,27.91,-1718.4271214101,-1729.4788099181,-1738.961725926,-1601.5077620031
CN(C)C(=O)CC#N,7.054,67.6,-0.2574,0.0099,0.2673,1159.7824,0.128878,31.03,-1563.203985134,-1571.579975266,-1580.470522778,-1457.888522155
CC12CC(C1)C(=O)C2,3.1833,71.75,-0.2318,-0.0032,0.2286,876.2447,0.154909,27.992,-1775.057298624,-1786.6944530291,-1796.770992551,-1654.2109878951
CC12CC(C1)C2NC=O,3.6311,82.11,-0.2438,0.0304,0.2743,1261.9562,0.171366,32.959,-1915.7410513701,-1928.055287986,-1939.317192009,-1780.9627858231
CC1C2CC(C2)C1=O,2.9826,71.17,-0.2298,-0.004,0.2258,833.8491,0.155647,27.358,-1771.7722890091,-1783.4445839181,-1793.52112344,-1650.981199072
CC12OC1C=CCC2=O,2.3196,73.44,-0.2413,-0.0318,0.2095,1011.512,0.135391,30.532,-1748.3480055481,-1758.4716082451,-1767.954524253,-1632.484116279
CC1N2CC2C11CCC1,1.6279,85.12,-0.2227,0.0819,0.3045,1140.7819,0.194795,33.538,-2068.7716712,-2083.004830338,-2095.452726371,-1920.008740079
CC1(O)C2CC2C1C#C,0.6757,80.96,-0.2421,0.0452,0.2872,1090.2561,0.15688,35.34,-1873.937029299,-1885.192030723,-1895.860938741,-1745.379260469
C1C2CC3OC12CCO3,1.9219,73.85,-0.2481,0.0799,0.3279,904.3398,0.162415,28.254,-1851.0731113751,-1863.796483859,-1874.464764368,-1720.726941895
CCC1(NCC1=O)C#C,2.2421,79.24,-0.2412,-0.0328,0.2083,1158.3234,0.144981,34.853,-1776.582145494,-1786.5934240801,-1796.669336093,-1655.339876586
CCC1C2C(C)CC12O,1.2179,86.01,-0.2407,0.072,0.3128,1322.5622,0.204435,38.012,-2146.5890622901,-2160.7644906001,-2173.805382638,-1992.2776965911
CCC1CC(CO1)C#N,3.3646,80.28,-0.2728,0.0317,0.3045,1526.7652,0.171795,33.28,-1945.5439638161,-1957.5726838371,-1968.83458786,-1811.2827656851
c1c[nH]c2c1c(co2)N,1.239,73.09,-0.1793,0.0435,0.2228,1025.4377,0.115704,28.848,-1580.8834237,-1589.663529628,-1597.960453626,-1477.371421587
CC12CCOC1C2C#N,4.5164,76.01,-0.2466,0.0277,0.2743,1050.3484,0.148434,31.17,-1806.8619647801,-1817.66139467,-1827.737306683,-1684.557323135
N#CC12NCC3C1NC23,5.7467,73.19,-0.2433,0.02,0.2633,952.5505,0.127631,26.846,-1587.79857288,-1597.8286767361,-1606.718596739,-1477.362636461
N#CCC1(CO1)C1CO1,3.0035,68.32,-0.2763,0.0212,0.2975,1174.4745,0.122807,30.474,-1601.9445082671,-1610.8087004011,-1619.697992895,-1493.62829725
CC12CC3CC1(O)C2O3,0.627,73.46,-0.2159,0.0723,0.2882,958.9997,0.160405,31.117,-1860.2090149061,-1872.3255861871,-1882.994494205,-1730.4219559451
CC1=CC(OC1)C=O,3.5588,68.41,-0.2283,-0.0253,0.203,983.6426,0.12892,28.056,-1593.9638488051,-1603.211448938,-1612.10199645,-1487.5282822611
CC1=CC2C3OC1C23,1.3618,69.02,-0.2183,0.0084,0.2267,776.815,0.13134,25.391,-1610.974990286,-1621.2523326881,-1630.1428802,-1503.098663078
CCC1(CC1O)C(C)C,1.2933,88.66,-0.2515,0.0775,0.329,1363.4548,0.22648,41.898,-2283.620712656,-2298.8465910321,-2313.07347508,-2116.8288204561
CC(C)C1C(O)C1C=O,2.8145,80.69,-0.2408,-0.019,0.2218,1359.3933,0.179779,37.536,-1985.5564476921,-1997.7621252511,-2009.617025279,-1844.9360733551
C#CC1=C2COC2CC1,1.1151,86.04,-0.2267,-0.0323,0.1944,1163.2426,0.136001,30.21,-1749.359550056,-1759.5647289231,-1769.047017422,-1633.791845035
CCCC(=O)N(C)C=N,1.9393,83.96,-0.2471,-0.0117,0.2354,1730.5864,0.181285,37.159,-1967.508661343,-1979.484043099,-1991.3389431271,-1827.3225232341
FC(F)(F)C1OC1C#C,2.1137,53.77,-0.2799,0.0013,0.2812,1045.1736,0.071659,29.014,-1236.744310411,-1242.30466766,-1248.822603643,-1154.92403941
COc1cn[nH]c1C=O,3.5104,73.59,-0.2342,-0.0569,0.1773,1220.1116,0.113543,28.948,-1525.85715949,-1534.068742264,-1542.365666262,-1423.337249106
CCC#CC1CC(C)O1,1.645,89.96,-0.2406,0.0334,0.274,1983.8759,0.180659,36.263,-2017.0862649061,-2029.2913149561,-2041.146214984,-1878.4030108521
O=CNC1C2NC(=O)C12,3.6273,65.65,-0.2531,-0.0004,0.2526,1010.6726,0.113446,28.442,-1519.654860534,-1528.137527196,-1536.434451194,-1416.941049869
CC(C)N1CC2(O)CC12,1.9151,83.22,-0.2031,0.0778,0.2808,1355.5179,0.192384,37.021,-2021.0853797631,-2034.629534019,-2047.077430052,-1872.733467037
Cc1cc(n[nH]1)C2CC2,2.3121,83.86,-0.2197,0.0296,0.2494,1384.1986,0.160772,32.072,-1878.207855553,-1889.6561297491,-1900.325037767,-1750.0730277891
CC1C2COC12C#N,4.6893,67.06,-0.2596,-0.0068,0.2528,881.3022,0.118761,27.029,-1506.201067574,-1514.9491705431,-1523.24672205,-1405.570586789
C#CC1C2CC3C2CN13,1.8807,81.14,-0.2298,0.041,0.2708,982.1948,0.149565,28.638,-1789.713398828,-1801.4409145291,-1811.516826542,-1666.4743962821
CNC(=N)C(=O)C(=O)N,3.7518,69.13,-0.2276,-0.095,0.1326,1363.5731,0.123444,34.324,-1558.1337124141,-1566.119391948,-1575.009311951,-1450.360296682
CCC(O)CC(O)C=O,2.7042,77.39,-0.2564,-0.0468,0.2095,1751.1652,0.179693,37.719,-1945.5301586181,-1957.6712027501,-1969.5261027781,-1804.8909590111
CC1CCC2CC2CO1,1.1329,85.58,-0.2452,0.0796,0.3248,1218.1422,0.207836,34.247,-2164.1009559531,-2179.2025875471,-2192.243479585,-2008.6418762931
CC1CC11CC(O1)C#C,1.7049,83.14,-0.2299,0.0232,0.2531,1397.2575,0.156728,34.449,-1870.5409505911,-1881.6848829221,-1892.35379094,-1742.7882758081
Cc1cc([nH]c(=O)n1)N,7.3584,77.27,-0.2155,-0.0263,0.1892,1172.9628,0.125503,31.548,-1631.111754096,-1640.041834675,-1648.931127169,-1521.843611926
N#CC1COCC11CO1,2.3175,68.41,-0.2714,0.0203,0.2917,1075.0117,0.124809,28.868,-1617.991795924,-1627.305284502,-1636.195204505,-1508.955204575
Cc1cncc(c1F)O,2.5279,71.42,-0.2363,-0.0182,0.2181,1083.1485,0.112621,29.493,-1584.764566865,-1593.1361644341,-1601.432460923,-1482.178768036
CC(CC(=O)C#N)C#C,3.0038,76.63,-0.2762,-0.0919,0.1843,1508.4744,0.120656,34.4,-1669.3816454791,-1677.420663278,-1686.310583281,-1562.24013131
C(C#CC1CO1)C1CC1,1.9251,86.9,-0.2457,0.0296,0.2753,2046.1689,0.157996,33.248,-1869.5764692581,-1880.5735644831,-1891.241844992,-1743.8311957661
CCCC12CC(=O)C1N2,2.7547,81.22,-0.2401,-0.0189,0.2213,1554.4403,0.170246,33.683,-1917.3104513791,-1929.3793319761,-1940.641235999,-1782.7380087841
CC(N=C(N)C#C)C#N,6.2978,81.41,-0.2571,-0.0357,0.2214,1456.9842,0.121802,35.441,-1614.340321053,-1622.376828816,-1631.266748819,-1506.442658539
CC1=NC(=N)OC=C1N,5.8639,78.57,-0.2062,-0.0543,0.1519,1148.8266,0.124689,31.414,-1594.441383154,-1603.427939543,-1612.317232037,-1485.03142395
O=CC12CN1C=NC2,2.8614,62.21,-0.2591,-0.0412,0.2179,807.7716,0.107959,24.373,-1406.176132974,-1414.513845057,-1422.218400559,-1311.5145177971
CC12C3OC3C3C1CC23,1.8591,77.48,-0.2485,0.0766,0.3251,932.8829,0.160744,28.825,-1870.30312468,-1882.930488287,-1893.599396305,-1740.290162479
NCC1=NC(=N)N=NO1,1.6852,66.23,-0.2391,-0.0444,0.1947,1635.3679,0.094935,35.716,-1389.333791414,-1394.286719951,-1401.990647944,-1298.788007768
CC1C(N1C)C1(C)CO1,2.4058,83.36,-0.2229,0.0875,0.3104,1345.9825,0.191394,37.55,-2023.618006087,-2036.7869099611,-2049.234805994,-1875.938783009
CN=C1CCC(=O)N1,1.0326,69.19,-0.2477,-0.0062,0.2415,1028.2759,0.131438,27.936,-1578.098538758,-1587.359944089,-1596.250491601,-1471.681797484
CC1C2C1C(=O)NC2=N,1.2655,76.54,-0.2534,-0.0149,0.2385,1148.9294,0.137714,30.278,-1722.1388371451,-1732.3207981791,-1741.803714187,-1605.9153852191
CC1C(O)C(C)(O)C1=O,1.8525,71.71,-0.2493,-0.0321,0.2172,1112.1711,0.156205,36.387,-1817.4310988671,-1828.1514626231,-1838.8197431321,-1689.1155485111
CC12OCOC3CC1C23,1.8312,73.74,-0.2455,0.0875,0.333,954.4096,0.160906,29.704,-1844.3731977821,-1856.7106522311,-1867.37893274,-1714.4280065531
CC(C)(c1conn1)O,2.8822,69.59,-0.2706,-0.0397,0.2309,1152.4323,0.133643,32.875,-1628.0997108961,-1637.667340619,-1647.150256627,-1512.388933823
CC(=O)C(C)(C)COC,1.6228,82.81,-0.2392,-0.01,0.2293,1473.5737,0.20124,41.018,-2122.9332280081,-2136.1071519541,-2149.148043992,-1969.856800021
O=C1CCN2CC12C#C,2.5462,76.08,-0.247,-0.0289,0.2181,1043.6055,0.123723,30.35,-1652.50730096,-1661.7919241241,-1670.681844127,-1543.2812018931
COC12CC3CC1C23,0.8718,71.27,-0.2342,0.101,0.3352,875.9345,0.154343,27.589,-1721.42661443,-1733.007920534,-1743.084460056,-1600.829424774
OC1CC1CCC1CO1,2.1621,79.61,-0.2541,0.0805,0.3346,1787.8359,0.181266,35.151,-1959.0052868841,-1971.643318144,-1983.498218172,-1818.479666406
Cc1cc([nH]n1)CC#C,2.2278,81.05,-0.2314,0.0306,0.262,1429.1406,0.13574,32.444,-1739.19139422,-1748.654857449,-1758.137773457,-1625.266507761
OC12CC1C1(CC21)C=O,2.3152,74.51,-0.2212,-0.0196,0.2015,1087.749,0.134458,31.149,-1697.2744205291,-1707.430026185,-1716.912942193,-1581.344015306
C1C2CC=CC1C=C2,0.183,75.37,-0.2227,0.0113,0.234,743.915,0.157848,25.426,-1824.832567522,-1837.1179387241,-1847.194478246,-1703.4566391971
CC1NC2(CNC12)C#N,2.8597,77.62,-0.241,0.0074,0.2485,1131.6779,0.148891,31.586,-1729.911163619,-1740.733183833,-1750.809095846,-1607.194248561
CC1(CCC=CCC1)C,0.2189,93.33,-0.2334,0.0254,0.2588,1263.447,0.23018,37.907,-2354.9766435731,-2371.2523445061,-2385.479228554,-2187.0144470881
OC12C3OC1CC=CC23,2.1583,72.4,-0.2171,0.0165,0.2336,916.5073,0.137095,28.811,-1713.624795033,-1724.325078501,-1733.807994509,-1596.919416195
CCN1CC(O)C1CO,2.5386,79.87,-0.2073,0.061,0.2684,1362.2817,0.193014,37.045,-1980.5106478231,-1993.762382885,-2006.210278918,-1832.74043594
c1c(c[nH]c1O)OC=O,5.0458,66.22,-0.2033,0.0077,0.211,1413.1237,0.100303,29.987,-1477.4423301041,-1484.658056095,-1492.3619840881,-1381.841961463
CC#CC1(C)C2CN1C2,1.7128,89.79,-0.2218,0.0377,0.2595,1362.2821,0.17006,34.144,-1910.6783087581,-1922.6637306581,-1933.925007172,-1776.5790079491
CCC1(OC)C(C)C1C,1.0727,89.33,-0.2362,0.0765,0.3127,1356.979,0.225762,41.82,-2280.995842509,-2295.990170064,-2310.217054112,-2114.381535356
CCC1C2CC2C1=O,3.0938,72.03,-0.2346,-0.0093,0.2253,973.322,0.153616,29.3,-1760.603256318,-1771.6976154381,-1781.773527451,-1640.7458997731
OC12CC1CC1CC2C1,1.2045,80.86,-0.2427,0.0852,0.3279,995.3155,0.185325,31.504,-2027.3140340971,-2041.379020823,-2053.233293342,-1884.166681017
CC1OC2COCC12O,2.1012,70.35,-0.2501,0.0566,0.3067,1003.0288,0.158909,32.233,-1801.7427463581,-1813.378018236,-1824.046926254,-1672.4325942371
CC(O)C1OCC(=N)O1,2.4525,68.97,-0.2585,0.0197,0.2781,1138.018,0.147167,32.555,-1708.6850441851,-1719.152521814,-1729.228433827,-1586.4946091781
OC1C2C=CC1C1CC21,1.8444,77.44,-0.2454,0.0047,0.2501,928.687,0.162708,29.027,-1899.5387689901,-1912.2903793791,-1922.958659888,-1769.322493873
CC1(C)C2COC12C=O,4.4623,78.38,-0.2393,-0.0274,0.2119,1120.5903,0.157008,33.754,-1842.8784713441,-1854.1378653311,-1864.806773349,-1714.2428913981
COC(C)C#CC#N,5.7195,76.51,-0.2759,-0.0466,0.2293,1472.6448,0.116662,30.622,-1509.6134615161,-1517.261541208,-1525.559092715,-1410.880567947
CN=C1NN=NC(O)=N1,1.1484,71.26,-0.2378,-0.0842,0.1536,1148.265,0.102117,28.173,-1346.517597326,-1354.028252547,-1361.73218054,-1249.8724262
COc1cnc(cn1)N,1.7322,78.38,-0.2022,-0.0352,0.167,1272.2831,0.125958,30.239,-1610.234529666,-1619.3729432331,-1628.262863236,-1500.620630037
O=CC12COC3C(N1)C23,2.0959,67.47,-0.223,-0.0403,0.1828,954.6699,0.125297,27.129,-1594.608928057,-1604.414383691,-1613.304303694,-1484.882704317
NC1=NOC(=N)C=C1O,4.8011,71.18,-0.2132,-0.0506,0.1626,1102.2746,0.101383,30.181,-1394.528310916,-1402.072851623,-1409.776779616,-1297.691122036
COC12CC(C)(C1)C2O,1.2918,79.59,-0.2486,0.0841,0.3327,1226.8683,0.180752,36.01,-1954.786543877,-1967.4641082041,-1979.319008232,-1813.2650666161
COCC12CC1CCC2,0.9727,86.53,-0.2489,0.0853,0.3342,1464.6215,0.206805,34.759,-2161.082637663,-2175.792076132,-2188.83296817,-2006.5190133461
CCCCC(C)(C)CO,1.3566,92.92,-0.2632,0.0718,0.335,2005.6763,0.2491,44.524,-2422.0391579121,-2438.3562744391,-2453.769150497,-2242.8621205791
CC1C2C3CC(=O)C2C13,3.3152,80.13,-0.231,-0.008,0.223,1147.2645,0.160737,29.552,-1905.0257076861,-1917.3204915231,-1927.989399541,-1775.5768760761
CC1C2COC1C2C#N,3.3548,76.26,-0.2602,0.0265,0.2867,1097.8543,0.149205,29.999,-1797.6137371381,-1808.770219649,-1818.846131662,-1674.872976738
CCC1OC2C=CCC12,1.8027,82.48,-0.237,0.0126,0.2496,1183.2871,0.184103,31.959,-2038.803723887,-2052.314620166,-2064.169520194,-1896.877503321
N#CCN1CC1C1CO1,3.4378,74.3,-0.2569,0.0154,0.2722,1510.1071,0.135024,30.996,-1653.810009644,-1663.4422727941,-1672.924561293,-1539.100736935
CC12CC(O1)C=C2C#C,1.5397,82.99,-0.2248,-0.0345,0.1903,1061.9228,0.134527,31.623,-1745.780866229,-1755.8737209851,-1765.356636993,-1630.085149372
C1CC2C3C4C1C2CN34,1.7584,79.17,-0.2348,0.089,0.3238,871.9667,0.177128,26.176,-1984.7306458481,-1998.8138303351,-2010.075734358,-1847.4693271881
CCC(CO)OC=N,3.2782,70.38,-0.2605,0.0173,0.2777,1182.6196,0.163704,33.435,-1724.2353447141,-1735.104428103,-1745.77396363,-1598.947525283
CC1COC(=O)N1C=O,6.8158,66.52,-0.2661,-0.0233,0.2428,1089.4527,0.124334,29.652,-1619.0968392731,-1628.083395662,-1636.973315665,-1510.065895505
CCC(C)(NC=O)C=O,4.3623,76.58,-0.2452,-0.0232,0.2219,1226.6786,0.167717,37.458,-1899.829933166,-1911.0228111991,-1922.284087713,-1765.524809405
OC1COC11CCC1=O,3.5257,69.35,-0.2311,-0.0312,0.1998,1068.3109,0.133972,31.436,-1671.8257930341,-1681.432328315,-1690.915244323,-1557.003568705
Cc1c[nH]c(n1)C#C,3.3026,76.21,-0.2131,-0.013,0.2001,1022.8384,0.107459,27.633,-1475.196475393,-1482.938681435,-1490.642609428,-1381.35438697
c1cnnc(n1)O,3.6923,50.41,-0.2417,-0.0763,0.1654,573.8035,0.069134,18.507,-1037.282417144,-1043.024124494,-1048.357323485,-970.200450026
OC12CC1C1C=CCC21,1.1816,78.96,-0.2375,0.025,0.2626,1013.5605,0.16068,30.45,-1897.0130452651,-1909.258255891,-1919.927163909,-1767.462557197
CC1=CC(CO)CC1,1.8954,77.91,-0.2296,0.0248,0.2544,1199.0777,0.177229,32.156,-1899.5324939,-1911.8479855341,-1923.109889557,-1766.9718451591
CC1C=CCOC1C#N,4.6542,77.83,-0.264,0.0009,0.265,1136.1504,0.148193,31.53,-1811.7201394581,-1822.4580734661,-1832.533985479,-1689.48640633
CCN1CC=CNC1=O,2.9495,78.01,-0.2067,0.0147,0.2214,1182.5831,0.160841,32.716,-1850.786339762,-1861.9936505021,-1872.661931011,-1722.8956129991
CC1OC11CCC1=NO,1.9173,78.28,-0.2432,-0.0115,0.2317,1316.4717,0.145165,33.53,-1706.7159209431,-1717.013971142,-1727.089883155,-1584.933994295
CN(CCC#C)C=O,3.1661,72.91,-0.2459,0.0236,0.2695,1382.4308,0.140138,32.011,-1645.10896985,-1654.3948480321,-1663.878391549,-1533.197759772
CN(C=N)c1n[nH]nn1,2.7986,71.79,-0.2289,-0.0331,0.1959,1203.9138,0.114867,28.462,-1409.696458464,-1417.908041238,-1426.204337727,-1306.690228605
CC(=O)CCC(=O)C#N,4.1951,71.65,-0.2647,-0.088,0.1767,1715.0665,0.120193,33.471,-1653.5188454681,-1661.407888616,-1670.297808619,-1547.358755375
C1OC2OCCN3C1C23,1.4846,69.51,-0.2236,0.0825,0.3061,874.8837,0.151505,26.74,-1731.9028771851,-1743.801075334,-1753.876359838,-1608.066486071
ON=C1CC(C1)OC=N,2.9608,76.98,-0.2515,-0.0045,0.2471,1710.6538,0.133935,32.544,-1600.279099381,-1609.637141098,-1619.120057106,-1485.758706881
CN=COCCO,2.6277,62.32,-0.2554,0.0191,0.2745,1201.8264,0.13495,28.43,-1441.63290151,-1450.529724112,-1459.420899133,-1338.020497957
O=C1OC2CC1C21CN1,5.1689,68.92,-0.2546,0.0103,0.2649,961.2252,0.126211,27.015,-1611.788869459,-1621.783832811,-1630.673125305,-1501.530518087
CC(C(O)CO)C1CO1,4.0257,74.94,-0.2515,0.0727,0.3242,1452.632,0.180906,36.983,-1918.3527438281,-1930.7454190691,-1942.6003190971,-1777.2278522551
CC1=CCCC2COC12,1.6864,84.41,-0.2366,0.0198,0.2564,1146.7141,0.184447,31.96,-2041.2880320181,-2054.8039483691,-2066.658848397,-1899.2043066931
CCC1C2OCC12O,1.1318,67.94,-0.2246,0.0628,0.2874,1008.3019,0.152681,30.471,-1679.917521589,-1690.8336681531,-1700.910207675,-1559.934663244
OCC(O)C1=CC=CO1,2.7089,71.25,-0.2296,0.0025,0.232,1311.2738,0.136308,31.382,-1697.0478897801,-1706.8420502521,-1716.32496626,-1581.866102794
N=C1C=CC=COC1=O,3.9604,77.69,-0.2387,-0.0772,0.1615,1042.9237,0.10264,26.93,-1521.046675496,-1528.942621243,-1536.646549236,-1425.096156833
CC1C2CC1C2C#C,0.673,79.01,-0.2527,0.0464,0.2991,977.3586,0.153768,29.576,-1761.981893591,-1773.297135879,-1783.373675401,-1641.772504497
CCC1=C(C(=O)CC1)C,3.7534,88.1,-0.2296,-0.0318,0.1977,1352.2221,0.181572,35.466,-2077.5636997991,-2089.9890055081,-2101.843278027,-1937.5658143901
N#CC12CN3C4C3C1C24,3.5257,72.35,-0.2565,0.0154,0.2719,935.5889,0.115107,25.374,-1586.330829329,-1595.750994437,-1604.047290926,-1482.616769318
c1c(c([nH]c1N)CO)O,3.3743,74.15,-0.1719,0.0437,0.2157,1289.1348,0.135873,35.11,-1650.5337851551,-1659.524106598,-1669.0070226061,-1535.693990574
OC12C3C4C3C1C=CC24,1.0062,74.34,-0.2281,0.013,0.2411,831.1241,0.137836,27.414,-1756.253991439,-1767.4092189321,-1776.89213494,-1639.2505458261
CC1(O)CC2(CC12)C=O,3.4392,78.07,-0.2426,-0.0169,0.2256,1200.1246,0.156929,34.345,-1854.3518459001,-1865.6200250131,-1876.288933031,-1725.7275611161
CC12OCC1C21CCC1,1.5453,83.07,-0.2226,0.079,0.3015,1127.7472,0.182224,33.132,-2007.1371097111,-2020.429005349,-2032.283905377,-1865.278660117
CC(C)C#CC(=O)CO,4.5137,85.28,-0.2666,-0.0591,0.2074,2020.1476,0.155747,37.065,-1858.3829637161,-1868.5260191921,-1879.194299701,-1732.9803101381
c1cocc1NC=N,3.3107,66.52,-0.1988,0.0163,0.2151,965.6104,0.109305,25.742,-1429.077073929,-1437.203942988,-1444.907870981,-1334.684660113
CC1NC1(C)C1CO1,2.4695,71.59,-0.245,0.0768,0.3218,1032.9276,0.16402,31.959,-1747.860431055,-1759.296155071,-1769.965690598,-1621.618170435
CN=c1ocnc(=O)o1,5.017,65.02,-0.285,-0.0749,0.2101,1145.2205,0.088552,27.152,-1365.2663112281,-1371.825035296,-1378.935967284,-1276.249139506
CC1C2C3C(O)C1CN23,1.2331,76.25,-0.2371,0.0636,0.3007,968.8863,0.173622,30.898,-1919.7087907771,-1932.673126717,-1943.934403231,-1783.3899906351
COC1C(C)C1(C)OC,1.041,83.35,-0.2308,0.0794,0.3102,1374.0524,0.201922,40.06,-2091.0011775251,-2104.4273600891,-2117.468252127,-1937.27716025
CCN1N=NC=CC1=N,1.7257,79.98,-0.2295,-0.0687,0.1608,1108.2626,0.137584,29.999,-1633.150530837,-1643.255935773,-1652.738224272,-1516.834835088
c1c(c[nH]c1CO)N,1.8898,69.16,-0.1758,0.0374,0.2133,1098.866,0.132119,30.045,-1553.78130999,-1562.917213521,-1571.807761033,-1446.877621732
CCNc1cnccn1,2.6039,85.16,-0.2108,-0.0317,0.1791,1448.2776,0.14977,30.884,-1787.87354244,-1798.563785764,-1808.639697777,-1665.931600997
C1CC2C3C=CC2C3O1,1.2113,78.79,-0.2222,0.0159,0.238,949.4887,0.162993,27.585,-1895.8138755661,-1908.6803201021,-1919.34922812,-1765.5950904131
CCC12C3CC1C=CC23,0.537,86.12,-0.2158,0.0213,0.2371,1075.2489,0.184123,31.798,-2077.5963302671,-2091.3268546961,-2103.181754724,-1935.4718168571
C1CC2(C1)CC(=O)C=C2,3.7817,82.93,-0.2334,-0.043,0.1904,1222.2863,0.16033,30.608,-1930.81381755,-1942.767236491,-1953.436144509,-1802.178865113
Cc1c(c(oc1O)N)O,1.4191,69.27,-0.1789,0.0472,0.2261,1173.1287,0.122323,34.858,-1587.2796229371,-1595.409629541,-1604.299549544,-1478.7067607391
OCCC1C2CC3C2N13,2.4378,77.86,-0.2368,0.0788,0.3157,1356.1974,0.17191,31.51,-1877.5364209231,-1890.155626913,-1901.417530936,-1742.2674433381
CC(C)C1COC(=N)C1,3.3645,83.75,-0.2532,0.0332,0.2864,1472.5384,0.194626,35.521,-2073.7553476781,-2087.3936282841,-2099.841524317,-1925.672636313
CC1C2C3COC1C23C,1.654,81.65,-0.2303,0.0898,0.3201,1053.4758,0.183466,32.542,-2027.0021621241,-2040.4754078631,-2052.330307891,-1884.686258469
CC12CCC1(O2)C1CN1,1.9338,79.63,-0.2367,0.0782,0.3149,1159.2761,0.170725,33.025,-1892.575301617,-1904.9460140431,-1916.207918066,-1757.13815162
Cc1c(nco1)C(C)C,1.6974,81.73,-0.2263,0.0107,0.237,1260.1926,0.170398,34.413,-1960.1599034441,-1971.9991157471,-1983.26101977,-1825.6125612091
C#CC12CN1CCC2,1.8189,74.67,-0.2331,0.0403,0.2733,905.3857,0.143142,28.302,-1671.8810138261,-1682.519173903,-1692.002089911,-1557.8155653511
CC1CCC(C)(C)O1,1.2811,78.1,-0.2375,0.0803,0.3178,1044.8981,0.199287,34.497,-2033.086489388,-2046.9789111391,-2059.427434681,-1887.210099667
COC12C3NC1C(O)C23,1.4653,71.4,-0.217,0.0755,0.2925,1071.3532,0.147544,31.224,-1690.0837948981,-1700.9622909221,-1711.037575426,-1567.5093243831
CCC12CCC1(CC)O2,1.6999,86.53,-0.2368,0.0841,0.3208,1405.8899,0.203933,37.39,-2154.8301379871,-2168.9572481041,-2181.997512633,-2000.9661862051
OC1=COC(=N)N1,4.0805,49.23,-0.1871,0.0426,0.2297,665.4617,0.078724,23.206,-1096.077500408,-1101.848700681,-1107.774895677,-1023.263238575
OCC12OCC1C2C=O,2.418,69.85,-0.2377,-0.0248,0.2129,1191.8636,0.134219,31.582,-1655.6530035771,-1665.281501673,-1674.763790172,-1540.619936224
CC12OC1C1(C)OCC21,3.0287,74.89,-0.2376,0.064,0.3016,1044.3083,0.157471,32.358,-1825.6439366591,-1837.3532545991,-1848.022162617,-1696.3551198441
NCC1N=CNC1C#N,4.0013,73.46,-0.2349,-0.0065,0.2284,1169.5681,0.138596,31.196,-1648.714636564,-1658.464871406,-1667.947787414,-1532.957423825
OC1CC1C1=CNN=C1,2.2306,73.86,-0.2318,0.0108,0.2426,1180.7316,0.137753,30.085,-1687.0924594951,-1697.1489187291,-1706.631834737,-1571.7192822641
CC1C(O)C=C(C)C1C,2.0561,87.4,-0.241,0.0165,0.2575,1252.5066,0.204896,38.445,-2179.1542693541,-2193.2663192551,-2206.307211293,-2024.689791459
O=C1OC2C3CC1C2O3,2.634,62.96,-0.2657,0.0001,0.2658,869.1563,0.115717,24.085,-1570.3004844151,-1579.9873408481,-1588.284264846,-1466.18105359
CC12C3CC(C1O3)C2=O,1.502,71.1,-0.2335,-0.0161,0.2174,927.3123,0.136654,28.422,-1721.3168003551,-1731.9373901801,-1741.4196786791,-1604.8586600631
CC1C2C(C)C(C=O)N12,3.2752,78.95,-0.2311,-0.0268,0.2044,1080.9905,0.16948,34.01,-1898.2931636251,-1910.3356888441,-1921.596965358,-1763.1634930381
O=CC1C2OC2C2OC12,3.9886,64.27,-0.2505,-0.0295,0.221,991.9014,0.112074,26.748,-1535.9242863771,-1544.7978911461,-1553.0948151441,-1433.073051241
CCN1CCN(C1=O)C,3.5749,81.02,-0.2219,0.0655,0.2874,1287.3784,0.183681,34.492,-1975.585329682,-1988.1901029651,-2000.045002993,-1834.301050823
CC(C)C12CC1CC=C2,0.2211,90.41,-0.2229,0.0257,0.2486,1251.0004,0.206082,35.812,-2219.8896435981,-2234.6655980211,-2247.706490059,-2065.13839409
c1cnn2c1CCC2=O,4.8741,73.5,-0.2551,-0.0366,0.2184,988.8007,0.116163,25.433,-1603.8377029201,-1612.9767439961,-1621.273667994,-1500.4875981291
CCCc1cocn1,1.1964,69.87,-0.2386,0.0071,0.2456,1224.0002,0.143294,27.766,-1676.749856157,-1687.011510834,-1696.495054351,-1563.5999433131
CC1(O)CC(CCO)C1,0.1419,82.32,-0.2521,0.0736,0.3256,1692.5357,0.203606,39.159,-2104.7781376201,-2118.6291437771,-2131.669408306,-1950.9675241031
c1c2c(c[nH]1)nc[nH]2,3.5581,66.03,-0.182,0.0161,0.1981,739.6805,0.100057,23.123,-1378.413252287,-1386.351868646,-1393.463428143,-1289.519072329
CC(=O)c1noc(=O)o1,3.5819,58.4,-0.2968,-0.1005,0.1963,1176.9906,0.07537,26.883,-1292.0648763421,-1297.7977985661,-1304.3157345491,-1209.622743922
C1C2CC3(CC4NC34)C12,1.5449,82.53,-0.2225,0.0855,0.308,1086.4944,0.172744,30.147,-1926.7337540321,-1939.9390534281,-1951.200329942,-1790.5335530911
CC1C2OC1C21CCC1,1.8447,83.13,-0.2309,0.0845,0.3155,1220.9473,0.182319,32.544,-1988.7266231601,-2002.251324637,-2014.106224665,-1846.535593796
C#CCc1conc1O,1.7225,68.15,-0.2585,-0.004,0.2545,1241.1654,0.100021,29.652,-1474.961159518,-1482.336900304,-1490.040828297,-1379.56598632
CCC1C2N3CC3C12C,1.728,86.38,-0.214,0.0697,0.2837,1258.9518,0.193637,35.158,-2046.511416934,-2060.3812483611,-2072.829144394,-1898.2642982111
COC(=O)C#CC=O,3.233,64.8,-0.2849,-0.0818,0.2031,1445.0813,0.080938,27.349,-1282.2481255461,-1287.479668079,-1293.998231571,-1203.502648645
OC1=C(O)N2CCC2=C1,3.2363,73.66,-0.1795,0.0361,0.2156,1099.3124,0.125203,30.154,-1615.993179759,-1625.2784304321,-1634.168350435,-1506.387437747
CCC(C)CC(O)C=O,2.1789,84.02,-0.2719,-0.0356,0.2363,1766.0069,0.202582,39.647,-2124.4718800761,-2137.9601860311,-2151.001078069,-1971.5560943931
CC1CC2CC2(C)C1=O,2.8197,82.16,-0.2319,-0.0088,0.2232,1135.4167,0.182418,34.56,-2060.2206060571,-2073.1974921771,-2085.052392205,-1918.679676017
CC(=O)CC1NC1C#N,2.4417,73.85,-0.2565,-0.0217,0.2348,1477.4951,0.13403,32.96,-1693.877086803,-1703.0192654241,-1712.502181432,-1580.0174612801
CC1=Cc2c[nH]nc2C1,1.5024,83.88,-0.1987,0.0034,0.2021,1174.0322,0.138753,29.01,-1763.396926386,-1773.8750716681,-1783.357987676,-1646.9494537471
C1CC1N=C2COCO2,1.248,78.1,-0.2344,0.0215,0.2559,1471.2403,0.148293,30.043,-1744.2654319941,-1755.0930997891,-1765.169011802,-1622.3536109831
CCCC12OCC1C2C,1.4034,86.55,-0.2275,0.078,0.3055,1480.8619,0.204602,36.699,-2145.200384873,-2159.4492317361,-2172.490123774,-1991.202146165
N=C1NCCC=CC1=O,4.9265,78.96,-0.2342,-0.0756,0.1586,1111.8946,0.138807,29.757,-1708.120913594,-1718.349310294,-1727.832226302,-1592.061869026
CC(=O)N1CC=CC1,3.7598,70.47,-0.2298,0.0102,0.2401,979.2246,0.142591,28.366,-1678.609792833,-1688.80242152,-1698.285965037,-1565.257822091
C1OC2C3OC3CC12,3.0193,62.41,-0.2402,0.0635,0.3036,730.6801,0.132808,23.706,-1565.651897743,-1576.159535948,-1585.05008346,-1457.3940450631
OC12CC3C1C(C#C)C23,1.7857,79.12,-0.2445,0.0505,0.295,1046.7934,0.134636,31.03,-1717.185908608,-1727.409285236,-1736.892201244,-1601.3559048251
C1CC12CNC(=O)OC2,5.3209,72.33,-0.2492,0.061,0.3101,1130.4119,0.149875,30.218,-1772.655194172,-1783.689939937,-1793.76585195,-1650.063780914
C(C#CC=O)OCC#N,3.1437,76.02,-0.2789,-0.0743,0.2046,2263.9829,0.097571,31.188,-1475.3997883091,-1481.7137838671,-1489.4177118601,-1382.1670111251
CC1=CN=C(O1)C1CN1,2.5616,78.05,-0.2206,0.0014,0.222,1320.6633,0.137508,29.453,-1699.579888595,-1709.617522559,-1719.100438567,-1583.977670579
O=C1OCC2CCOC12,4.957,66.53,-0.2508,0.0014,0.2522,979.7839,0.138867,27.09,-1714.2585791231,-1724.837125845,-1734.320041853,-1598.4135151241
OCC12CN1CC2O,1.1611,63.97,-0.2414,0.0486,0.2899,913.1026,0.141961,29.722,-1562.4409341901,-1572.53127891,-1582.014822427,-1448.8354498121
O=CN1CC1C1CN1,3.3681,67.57,-0.2515,-0.0011,0.2505,1070.3378,0.130704,27.395,-1512.517573168,-1521.922050551,-1530.812598063,-1405.674753283
C(=O)C#Cc1n[nH]nn1,3.2337,74.24,-0.2801,-0.094,0.186,1599.0894,0.066432,24.877,-1186.997906927,-1192.060649539,-1197.985589517,-1111.093790778
C1CC12CNC=CC2=O,5.1519,80.22,-0.2147,-0.026,0.1887,1045.5445,0.150113,30.354,-1818.310238976,-1829.488056793,-1839.563968806,-1695.5142577841
CC1CC11OCOC1=O,3.0864,69.29,-0.2551,0.0022,0.2573,1080.0628,0.135531,30.301,-1703.0995865761,-1713.029916501,-1722.5128325091,-1587.458463002
C1OC23C4C5N4C2CC135,1.5427,70.05,-0.2314,0.041,0.2723,775.5241,0.126397,24.575,-1579.507923972,-1590.157379211,-1599.047299214,-1468.593198186
CC1NC(=O)C(O)C1=O,3.9946,65.97,-0.2537,-0.0406,0.2131,1111.4468,0.123328,31.749,-1609.0824231421,-1617.865666615,-1626.755586618,-1500.104817639
CNC(=O)n1ccnc1,3.3849,72.76,-0.2368,-0.0187,0.2181,1267.4191,0.126055,29.666,-1621.063452479,-1629.978472842,-1638.868392845,-1512.44101707
CC12CC3(C#N)C1CC23,4.589,82.22,-0.2923,0.0237,0.3159,1104.2431,0.147918,30.512,-1822.2836259641,-1833.40559548,-1843.481507493,-1699.7260981921
C1C2NC2C2=CNC=C12,1.6781,78.96,-0.198,0.044,0.2419,1011.2561,0.140561,27.386,-1747.1582484841,-1758.152206164,-1767.635122172,-1630.1435077091
CC1C2CC3(COC13)C2,1.7774,82.26,-0.2443,0.0798,0.324,1042.3563,0.184682,30.826,-1999.5367207031,-2013.5740970331,-2025.428997061,-1856.558795053
NC(C#N)C1(CO1)C#C,2.7658,71.7,-0.2724,0.0098,0.2822,1133.7373,0.110628,32.965,-1525.070890713,-1532.69700759,-1540.993931588,-1423.303991129
C1OCC11C2C3OC2C13,0.0171,70.85,-0.2379,0.0599,0.2978,1067.7838,0.135873,26.935,-1654.5699230431,-1665.368097915,-1674.851013923,-1538.3483536441
O=C1C2CCC1N2,1.8555,57.23,-0.2388,-0.0011,0.2377,595.1662,0.116283,21.244,-1367.255514758,-1376.293526885,-1383.998709896,-1274.233580598
CCCc1cn[nH]n1,0.5515,69.87,-0.2571,-0.0001,0.2569,1220.9757,0.144328,27.786,-1613.77117039,-1623.939953735,-1633.423497252,-1500.7856649041
OC(C1CN1)C(F)(F)F,0.7771,54.2,-0.261,0.0622,0.3232,1148.7198,0.108376,31.273,-1395.5787609821,-1403.4031707031,-1411.7000947011,-1293.9084977841
CC1CCCC11CC1,0.2365,81.24,-0.2573,0.0863,0.3436,989.3796,0.201922,31.859,-2071.4618022831,-2085.9917731781,-2098.44029672,-1925.3042885301
OC(C#N)C12CC(C1)O2,4.6618,68.84,-0.2635,0.0105,0.274,1073.8677,0.123587,30.069,-1582.7759908441,-1591.975272784,-1600.864565278,-1473.674138559
CC1CCC2=CON=C12,3.3388,77.32,-0.25,-0.0081,0.2419,1102.3831,0.149995,29.04,-1807.317536314,-1818.6434462551,-1828.719358268,-1684.4537841501
CC(OCC(N)=O)C#N,1.4577,69.61,-0.2521,0.0045,0.2566,1455.3736,0.133915,34.911,-1659.7769927251,-1668.62173208,-1678.104648088,-1545.7755501681
CNC(=O)NC(=O)CN,1.2452,71.73,-0.2507,-0.0107,0.24,1605.5631,0.147576,35.2,-1697.598842682,-1707.019635299,-1717.094919803,-1577.65802744
CC(C)CC(O)C#C,1.2402,77.59,-0.2633,0.0326,0.2959,1313.3192,0.173607,36.586,-1869.524386011,-1880.960110027,-1892.222641559,-1738.1145887761
CC1(O)CC=C(C1)C#C,1.6589,87.11,-0.226,-0.0165,0.2095,1316.9245,0.157311,35.528,-1906.600127767,-1917.744687607,-1928.413595625,-1778.422001882
OC1C2CN2C1C=O,1.4288,60.67,-0.2556,-0.0571,0.1985,774.1138,0.118902,26.395,-1442.8377187901,-1451.765289333,-1460.06284084,-1341.7830419211
CC12COC(CC1O)C2,1.0323,76.48,-0.2427,0.068,0.3106,1013.5923,0.184217,32.972,-1996.3213645871,-2009.880579059,-2021.735479087,-1853.588167447
CC1C(C)N1CC(N)=O,3.8476,79.98,-0.2236,0.0436,0.2672,1426.7516,0.181048,37.7,-1945.857090807,-1957.994369885,-1969.848642404,-1805.3421379821
CC1=CC(CC#N)CC1,4.3692,86.64,-0.2416,0.0173,0.2589,1500.268,0.171374,33.636,-2004.9690661161,-2017.0084537901,-2028.270357813,-1870.5949163651
OC1C2CCC12O,1.1851,56.7,-0.2425,0.0728,0.3153,658.6981,0.124619,26.109,-1410.249921402,-1419.2935811101,-1427.591760126,-1311.333167696
C(CO)N(CCO)C=O,4.3285,73.1,-0.2501,0.0047,0.2548,1475.1966,0.170111,35.888,-1831.5155383721,-1842.904826722,-1854.166103236,-1697.647788384
OC1CC(O)C11CO1,2.8053,60.64,-0.2469,0.05,0.2969,888.5662,0.12895,29.609,-1506.3353545001,-1515.588602214,-1524.478522217,-1399.196977876
CN=COCC1CN1,3.8528,74.6,-0.2506,0.0235,0.2741,1630.325,0.152709,30.728,-1638.522007877,-1648.875278868,-1658.95181839,-1519.875116193
C1C2C1C1OC3C2CC13,1.4835,76.33,-0.2287,0.0766,0.3053,866.6139,0.163334,26.784,-1876.863103766,-1889.9830619381,-1900.651969956,-1746.380137324
CCCc1ccon1,2.8771,70.22,-0.2605,-0.0054,0.2551,1229.5144,0.142655,28.01,-1654.863597255,-1665.0788162661,-1674.562359783,-1541.870561661
CC(NC(=N)C=O)C#C,3.2918,78.89,-0.2416,-0.072,0.1696,1532.2954,0.132712,35.753,-1674.142556262,-1682.833555912,-1692.31647192,-1560.218924821
CC1C2(C)C3CC1(C)N23,1.6464,85.66,-0.2339,0.0848,0.3187,1105.1737,0.193451,35.47,-2082.0949422881,-2095.9603811521,-2108.408277185,-1933.3815843781
CC12CCCC3CC1C23,0.1484,88.41,-0.2415,0.0885,0.3301,1077.8594,0.209093,32.715,-2211.563226677,-2227.1474126921,-2240.18830473,-2055.5902171461
CC1(COC=NC1)C#N,4.3915,72.2,-0.2644,0.0076,0.272,1023.024,0.137151,30.708,-1706.870915666,-1716.788695411,-1726.271611419,-1590.906624957
OC1COCOCC=C1,2.459,73.02,-0.2503,-0.0033,0.2471,1157.2772,0.160017,32.295,-1795.4475760701,-1807.092888092,-1817.761168601,-1666.182604597
CC1OC1C1CN1C,2.2253,73.26,-0.2274,0.0851,0.3125,1136.9177,0.164016,31.477,-1741.8670925961,-1753.339212134,-1764.008747661,-1615.802417023
NC1(CC11CCO1)C#N,4.6287,74.22,-0.2427,0.0253,0.2679,1112.6225,0.135843,32.006,-1669.931970872,-1679.641417629,-1689.124333637,-1554.352970689
Cc1cn[nH]c1N(C)C,3.2359,83.1,-0.1931,0.0393,0.2324,1223.193,0.171599,34.758,-1885.550338362,-1897.3506451071,-1908.61254913,-1750.5085190351
C#CCC(=O)NC1CC1,3.0714,78.93,-0.2416,0.0282,0.2698,1439.6123,0.145726,34.513,-1790.627679441,-1800.597542433,-1810.673454446,-1670.498611499
OCCC1NC1C1CN1,2.8692,78.96,-0.2361,0.0648,0.3009,1568.0511,0.183567,34.732,-1900.0432862261,-1912.759756111,-1924.614656139,-1758.861291334
CC1NC1C(CO)C=O,4.8816,76.17,-0.2374,-0.0083,0.2291,1353.694,0.168739,36.139,-1857.703371469,-1869.1278003231,-1880.389704346,-1723.468528716
C1CC2(C1)C1CC2OC1,1.6128,81.56,-0.2328,0.0888,0.3216,1053.5564,0.184949,30.27,-2017.1113652661,-2031.1612917761,-2043.016191804,-1874.3511852391
CC1C(O)C2(C)CC12C,1.3298,86.23,-0.2365,0.0703,0.3068,1207.1565,0.20362,39.032,-2155.332145187,-2169.311790689,-2182.352682727,-2000.872059855
O=CN1CCC1C1CC1,4.3385,81.85,-0.2369,0.0263,0.2632,1381.7863,0.171399,32.392,-1925.170001604,-1937.336146096,-1948.59742261,-1790.765103912
CC1CC(O)C1(N)C#N,5.0192,76.03,-0.2549,0.0176,0.2725,1164.0517,0.158394,36.216,-1811.6843714451,-1822.477526245,-1833.1458067541,-1683.1824509161
NC(C#CC#C)C(N)=O,3.2721,84.36,-0.2408,-0.0303,0.2105,1592.3784,0.110816,35.236,-1545.0306969851,-1552.1968497651,-1560.493773763,-1444.0619888491
O=CC1COC2CC1C2,2.7611,74.81,-0.2401,-0.0278,0.2123,1080.3132,0.160721,29.607,-1856.7307325191,-1868.846676291,-1879.515584309,-1727.609460607
OC1=C(NC=N1)OC=N,2.5914,67.43,-0.2028,0.0097,0.2125,1195.297,0.101544,29.28,-1415.923230271,-1423.201079653,-1430.905007646,-1320.358002134
Cc1cocc1CO,2.3398,66.56,-0.2123,0.0309,0.2432,999.2266,0.130214,28.934,-1601.3596698791,-1610.5018485,-1619.391768503,-1494.986854235
CC12CC1CC=CC=C2,0.5169,90.89,-0.2041,-0.0194,0.1848,1122.7578,0.184311,33.051,-2093.214401768,-2106.7290631011,-2118.583963129,-1951.1294214251
CC1CCC1(CO)C=O,2.9218,78.53,-0.2407,-0.0228,0.2178,1213.0701,0.18052,36.547,-1984.5072526441,-1996.8767100521,-2008.7316100801,-1843.6603475581
CC(=O)C(C)(O)C#C,2.6775,67.08,-0.2452,-0.026,0.2192,924.0109,0.125155,34.343,-1575.588502758,-1583.758669938,-1592.64921745,-1470.018898634
CC(O)C1C(O)C2CN12,2.2613,74.29,-0.2423,0.0481,0.2904,1167.668,0.169951,35.094,-1840.1287269061,-1852.072733212,-1863.3346372351,-1704.931912856
CC1OC2C1C2(C)O,0.4414,68.03,-0.223,0.0715,0.2945,968.8272,0.151605,31.498,-1684.733653164,-1695.581401247,-1705.657940769,-1564.371151874
CC1CN2CC2C11CN1,2.6237,81.23,-0.2245,0.0644,0.2889,1071.5913,0.184561,32.482,-1960.803727678,-1974.3736098031,-1986.227882322,-1818.1546167441
OCC1C2CC(C#N)N12,2.7728,72.32,-0.2532,0.0049,0.2582,1129.6292,0.136262,31.079,-1656.6137198561,-1666.413527909,-1675.896443917,-1541.1050006811
CN1CC(NC=O)C1=O,2.4036,72.38,-0.2549,0.0149,0.2698,1361.0917,0.135643,31.86,-1666.509536786,-1675.752116847,-1685.235032855,-1552.073230492
C1OC23CC4C2CCC134,1.7042,78.38,-0.2337,0.0619,0.2956,886.3147,0.161604,27.819,-1837.6218284511,-1850.4851354421,-1861.15404346,-1707.3635102311
CC1(C)C2CN1C2C#N,4.3572,80.97,-0.2484,0.0043,0.2527,1106.9856,0.159093,32.916,-1817.694025138,-1829.1661446761,-1839.835052694,-1688.9505136441
CC#CCC1(C)CN1,1.4657,80.06,-0.2394,0.0508,0.2902,1327.0527,0.163629,33.544,-1800.5115737001,-1811.4045024311,-1822.074037958,-1676.1028943781
CC1CC(C)C2(C)CC12,0.2629,92.26,-0.2523,0.0833,0.3355,1286.106,0.229268,38.224,-2354.5216995481,-2370.6882139151,-2384.914470454,-2186.4747893481
CC1(O)C(C=O)C1C#C,3.9583,77.12,-0.2418,-0.0276,0.2141,1214.5357,0.131415,35.755,-1712.0277846281,-1721.014341017,-1730.497257025,-1597.494841948
COC1C(O)C2COC12,2.1883,71.13,-0.2443,0.0531,0.2974,1094.1074,0.159006,31.765,-1773.7815728271,-1785.332758499,-1796.001666517,-1644.990998158
C#CC1(CC2CC12)C#C,0.9254,84.13,-0.2538,0.03,0.2838,1087.5467,0.133777,33.217,-1772.990911487,-1782.7863269771,-1792.268615476,-1657.8762679641
COC(C)C(C)(C)C=O,2.9554,82.74,-0.248,-0.0205,0.2275,1369.5396,0.200955,41.03,-2117.396088592,-2130.5988779521,-2143.639142481,-1964.231809345
C1C(CC1=O)NCC#N,1.9759,74.56,-0.2482,-0.0333,0.2148,1722.5058,0.134719,31.99,-1691.13047991,-1700.607748337,-1710.090664345,-1576.6226375901
CC1N2CC3C2C13C#N,3.2492,77.47,-0.2476,0.013,0.2606,1033.6135,0.137065,29.322,-1703.2652489521,-1713.6417377761,-1723.124026275,-1587.046189589
CC1(CO)OC1CC#C,1.6674,78.1,-0.2611,0.0473,0.3083,1562.516,0.155632,36.856,-1827.439867417,-1837.947505622,-1848.61641364,-1700.288346256
NC1=NC(=N)N=CC=C1,5.8366,78.1,-0.2371,-0.0783,0.1587,1023.4169,0.115209,28.906,-1530.936844845,-1539.598979081,-1547.895903079,-1427.384682156
OC1C(O)C11CC(=N)O1,3.7505,67.43,-0.2404,0.026,0.2663,1190.1085,0.122655,31.778,-1548.8020260751,-1557.713281384,-1566.6032013871,-1439.5985173321
CC(O)C1CC1(N)C#N,5.1751,76.63,-0.2537,0.0336,0.2873,1321.7313,0.158024,36.839,-1809.2941896641,-1819.954940065,-1830.623220574,-1681.126731432
CC1N=C(N)NC1=O,3.7362,63.46,-0.2335,0.0052,0.2387,914.5493,0.12035,28.408,-1468.521034651,-1477.094690118,-1485.392241625,-1367.384781612
c1coc2c1CCCN2,1.6943,78.16,-0.1808,0.0359,0.2167,1072.4732,0.151741,28.562,-1825.8428570121,-1837.4197705531,-1847.495682566,-1702.6164046461
CCC1C(C)C1CC,0.0243,85.68,-0.2563,0.0785,0.3348,1304.9732,0.222433,37.191,-2191.188009447,-2206.1409214081,-2219.77543696,-2033.1925384091
Cc1cnn(n1)C(C)C,0.3256,82.77,-0.242,0.0088,0.2508,1365.6647,0.171092,34.068,-1896.292037424,-1908.073518899,-1919.335422922,-1762.060332216
C1C2C3C4=CCC13N2C4,0.8731,82.29,-0.2035,-0.0395,0.1641,829.6713,0.15007,26.601,-1754.493201185,-1766.7409218471,-1776.816206351,-1630.5156205461
O=C1OCC2NC2CO1,5.4725,65.08,-0.2772,0.0369,0.3141,1053.1319,0.126349,27.762,-1573.5309007471,-1583.133670974,-1592.023590977,-1463.7946368631
CC(CO)C(C)C#C,1.0228,77.04,-0.2559,0.0538,0.3097,1194.3169,0.174017,36.582,-1867.730965289,-1879.1974372461,-1890.459968778,-1735.9114046771
CC1CC2(COC2)C=C1,2.053,84.37,-0.2415,0.0152,0.2567,1308.8304,0.183274,32.558,-2033.9656294971,-2047.2568976261,-2059.111797654,-1892.641190062
CC1OC2CC2NC1=O,3.3603,72.69,-0.2309,0.0239,0.2548,1089.79,0.14848,31.122,-1763.3410780851,-1774.284835045,-1784.360747058,-1640.6705986931
OCC1CN2CC(=O)C12,1.331,71.69,-0.2333,-0.0328,0.2005,1174.2056,0.147052,31.236,-1723.3449094431,-1734.0307602041,-1744.106672217,-1601.436853486
C1C2COC11C=CCC21,1.6798,79.05,-0.2218,0.0104,0.2322,942.9014,0.162579,27.796,-1893.612573994,-1906.507883944,-1917.176791962,-1763.328527905
C1OC2CC3CC2C1O3,1.8352,72.76,-0.243,0.083,0.326,868.0521,0.163998,26.391,-1875.6934269901,-1888.7192588121,-1899.38816683,-1745.2004204041
c1c(n2c(n1)NCC2)O,3.1863,70.76,-0.1713,0.0641,0.2354,1030.7674,0.128043,28.257,-1594.499741491,-1604.062351142,-1612.952271145,-1484.339281523
NC1(CCN2CC12)C#N,3.3589,75.06,-0.2467,0.021,0.2677,1041.6317,0.149845,31.393,-1744.641309885,-1755.570634138,-1765.646546151,-1621.722964438
NC1=NC(=N)N=NN1,6.1701,62.41,-0.241,-0.0624,0.1785,812.8657,0.086034,24.855,-1130.631283493,-1137.139179332,-1143.657742824,-1048.386188899
CC1CC1COCC#N,4.8079,81.88,-0.2776,0.0119,0.2895,1929.1537,0.169215,35.139,-1917.045642581,-1928.507094466,-1939.768998489,-1783.724452932
CC1C2NC1C2=NO,0.3516,70.3,-0.2309,0.0224,0.2533,1002.9025,0.130468,28.317,-1460.3615351241,-1469.9053195051,-1478.795867017,-1352.766959457
CC(C)(CCO)CO,0.0065,74.37,-0.2604,0.0689,0.3294,1317.9866,0.197173,38.446,-1958.6601569341,-1971.481420822,-1983.929944364,-1813.766446307
C1C=C(C(=O)CO1)CO,2.3242,72.39,-0.235,-0.0519,0.183,1221.8255,0.135497,31.273,-1694.5052233121,-1704.20149238,-1713.684408388,-1579.2249174131
C1OC2=NCC=CCC12,3.382,78.64,-0.237,0.0171,0.2541,1083.0236,0.150381,28.661,-1800.789560187,-1812.168808393,-1822.244720406,-1677.916395388
CCCCC(O)C#CC,1.8556,92.56,-0.2473,0.0415,0.2888,2359.7068,0.202336,41.061,-2153.7552150701,-2166.6542900741,-2179.695182112,-2002.7081511891
C#CC1CC1CC#N,3.617,72.14,-0.2611,0.0221,0.2832,1126.8718,0.117845,29.207,-1558.301884826,-1566.5799835541,-1574.876907552,-1458.8755938121
N=C1NC(CC=O)=CO1,3.5024,70.37,-0.2018,-0.0434,0.1584,1344.7422,0.111763,30.133,-1532.253358727,-1540.2352732071,-1548.532197205,-1430.625138632
COC(=O)CNC=O,3.6395,59.88,-0.2523,-0.0038,0.2485,1335.8558,0.117325,29.272,-1460.2636437201,-1467.967571713,-1476.264495711,-1361.737200612
NC1=C(F)C(=N)N=NO1,3.1122,68.25,-0.2151,-0.0843,0.1308,1010.9944,0.074476,29.775,-1175.806283912,-1181.252434523,-1187.770370506,-1092.817591153
C1OC23C4CC(C12)C3O4,2.3749,71.41,-0.2469,0.0424,0.2892,863.4757,0.137219,26.359,-1647.3780423941,-1658.6317888001,-1668.114704808,-1530.141790942
CC(=O)C1(O)CC(O)C1,3.6626,71.63,-0.2472,-0.0321,0.2151,1146.1211,0.156551,35.52,-1815.3622016941,-1826.347374248,-1837.016282266,-1687.0686141531
c1nnc2n1c(n[nH]2)N,5.3948,64.97,-0.2164,-0.006,0.2105,937.2585,0.092926,26.012,-1291.246604606,-1298.515668862,-1305.62660085,-1199.999265898
CCC1(CC1)CC(=O)N,3.482,81.86,-0.2388,0.0293,0.2681,1311.7533,0.193335,38.095,-2070.9855229521,-2084.1268164301,-2096.574084954,-1923.8271323441
OC12C3C4C3N3C1C2C43,1.1918,68.69,-0.2248,0.0658,0.2905,798.7098,0.126486,25.372,-1618.5308261551,-1629.1307081831,-1638.020628186,-1507.6468483101
COCCNC(=O)C#C,3.8771,78.49,-0.2556,-0.0218,0.2338,1738.8667,0.14505,35.501,-1738.019207408,-1747.5278512851,-1757.603763298,-1618.107885089
CC12CC1C(=O)C2,3.5071,62.13,-0.2378,-0.005,0.2328,711.9686,0.124714,24.837,-1486.8279822171,-1496.074327332,-1504.372506348,-1388.1057563011
CC1(C)COC(=N)C1=O,4.4069,74.18,-0.2534,-0.0674,0.186,1087.6322,0.146764,33.034,-1773.4013023731,-1783.811676683,-1793.887588696,-1651.281775883
Cc1[nH]cc(n1)NC,2.6,72.76,-0.1729,0.0434,0.2163,1110.1914,0.143224,30.273,-1629.895014145,-1639.698587252,-1649.182130769,-1516.721883468
CC(C)(C)n1nccn1,0.6422,80.86,-0.2537,0.0045,0.2582,1147.57,0.171244,33.865,-1891.861823884,-1903.995337908,-1915.256614422,-1756.7672938011
C1NC11CCCN2CC12,1.3324,82.28,-0.2167,0.08,0.2967,1089.0067,0.185673,31.391,-1962.3078667511,-1976.137537602,-1987.99243763,-1819.395202037
c1c(nn(n1)CC#N)O,3.2321,65.23,-0.2519,-0.0249,0.227,1216.4507,0.090788,27.145,-1345.408788923,-1352.153883164,-1359.264815152,-1256.001934112
COC1(CC1)C(=O)CO,3.2741,73.11,-0.2557,-0.0274,0.2283,1266.6404,0.156248,35.365,-1803.3203039841,-1814.0864758971,-1824.755383915,-1675.4333422751
CC#CC1C2C=CCN12,1.875,85.83,-0.2107,0.0098,0.2204,1243.993,0.147615,31.311,-1823.5022484421,-1834.1448010821,-1844.220713095,-1702.5662039261
CC(C=O)C(C=O)C=O,2.7388,70.91,-0.2534,-0.0678,0.1856,1314.3683,0.130809,33.995,-1698.7333789541,-1707.549880404,-1717.032796412,-1584.925209169
OCC1CC(CC=O)O1,2.7877,72.82,-0.2517,-0.0284,0.2233,1575.1272,0.15735,33.478,-1801.7251761061,-1812.6243799271,-1823.2932879451,-1674.7004117631
OC12CC3C1C2C3C#N,4.1363,72.78,-0.2651,0.0319,0.297,1112.0748,0.124883,28.988,-1647.9773134891,-1657.5819662431,-1666.471258737,-1538.3376859911
CC1(OCC1=O)C1CN1,2.233,71.97,-0.2473,-0.0357,0.2116,1085.6789,0.146122,32.335,-1730.8919601861,-1741.3544177431,-1751.430329756,-1608.9123682031
OC1CC(=CC1=O)C#C,3.3252,80.97,-0.2495,-0.0806,0.1689,1265.9125,0.111545,30.749,-1613.3865073731,-1621.561067116,-1629.857363605,-1511.3453863561
COC1(C)CCC1(C)C,0.9918,88.64,-0.2405,0.0794,0.3199,1244.3942,0.226246,41.098,-2284.9171462501,-2300.432306275,-2314.659190323,-2117.2768618821
c1cnc(cn1)C(=O)N,3.6815,71.56,-0.2475,-0.0693,0.1782,1114.7582,0.103718,27.281,-1506.212990245,-1514.04744011,-1521.751368103,-1409.62366742
CN(C)C1CC1(C)C#N,4.3965,85.25,-0.2316,0.0367,0.2683,1352.4638,0.180871,37.313,-1986.985913194,-1999.2706568871,-2011.125556915,-1845.791995631
OCC1CC1CN1CC1,1.605,83.37,-0.2341,0.079,0.3131,1719.5313,0.193788,35.763,-2015.00670008,-2028.469278166,-2040.917174199,-1867.6581742451
CC1C(=O)C2CC12C#C,2.6324,81.42,-0.2428,-0.0225,0.2202,1149.8767,0.133836,32.836,-1764.700890088,-1774.377706377,-1783.860622385,-1649.624524614
N=C1OC2C3C2C2C3C12,3.5968,72.69,-0.234,0.031,0.265,879.8142,0.127245,25.625,-1646.190795366,-1656.628152563,-1665.518072566,-1535.643789854
CC12C3CC1OC23,1.9418,60.09,-0.2255,0.0852,0.3107,606.9366,0.125723,22.811,-1445.720495136,-1455.411744132,-1463.709923148,-1346.4410412281
CC(C=O)C1CN=CO1,3.2586,71.44,-0.2482,-0.0333,0.2149,1135.4128,0.146989,31.418,-1764.6563369491,-1775.046003462,-1785.121915475,-1643.4887416121
OCC1C(O)C1C#N,3.7536,61.83,-0.2702,0.0183,0.2885,935.0056,0.118304,29.488,-1466.951007133,-1475.099211498,-1483.396763005,-1366.995726032
CN=C(C(=O)N(C)C)N,1.1371,81.74,-0.2323,-0.0189,0.2134,1398.3387,0.16941,37.77,-1847.97635446,-1858.962782032,-1870.224686055,-1714.050873644
CC1=CCCC(CO)C1,1.3976,88.59,-0.2236,0.0375,0.2611,1460.5027,0.206349,36.614,-2179.2678484831,-2193.6704350511,-2206.71069958,-2024.7719951381
C1CC(C1)C#CC2CC2,0.1143,96.25,-0.2233,0.0511,0.2744,2006.2083,0.182973,33.954,-2060.1628752291,-2073.030574783,-2084.884847302,-1920.8100690721
CCCCC(=O)C1CN1,2.4391,84.77,-0.2547,-0.0209,0.2338,2046.5896,0.193012,36.491,-2054.0459174971,-2067.094967152,-2079.542863185,-1907.636145126
CC1(CC1[NH3+])C([O-])=O,14.7207,67.26,-0.1671,-0.0318,0.1353,960.794,0.141353,31.314,-1565.7811645971,-1575.4153102741,-1584.898853791,-1452.717847995
CCC1C(O)C2C(C)N12,1.7992,81.92,-0.2231,0.0591,0.2822,1185.5498,0.193767,36.399,-2020.0531274581,-2033.597281714,-2046.045177747,-1871.8229514781
CC1OC1(C#N)C(N)=N,5.617,71.64,-0.2591,-0.0111,0.248,1139.5006,0.122968,33.539,-1577.9993923361,-1586.481431489,-1595.370723983,-1469.1039905121
OC12CC3OC1(C=O)C23,4.0473,67.58,-0.2331,-0.0279,0.2052,991.6067,0.110945,28.739,-1516.2537617541,-1524.9083658821,-1533.2052898801,-1413.227451607
NC1(CC1OC=N)C#N,5.8129,71.89,-0.2373,-0.0083,0.2289,1206.5548,0.12426,32.31,-1563.273011124,-1571.950833085,-1580.840753088,-1454.223242086
C#CC1C2CC1C2(C)C,0.8846,90.57,-0.2508,0.0475,0.2983,1269.1895,0.181228,35.743,-2035.9146724511,-2048.899716188,-2060.754616216,-1894.3982152621
CC(C=O)C1OC1C#C,1.3405,75.31,-0.2524,-0.0308,0.2216,1291.5847,0.131712,34.118,-1704.3263666711,-1713.356221181,-1722.839137189,-1590.619225835
CC(C)C1(C)CCO1,1.5543,77.37,-0.2386,0.0762,0.3147,1026.6282,0.198642,35.076,-2012.2387578811,-2025.893353721,-2038.341877263,-1866.551875878
COC1=COC(=N)C=C1,3.9182,78.6,-0.2013,-0.0446,0.1568,1283.5686,0.124873,29.869,-1635.6593118191,-1644.898126826,-1653.788046829,-1526.399327266
NC12COCC1OC2=O,2.8561,63.6,-0.251,0.0015,0.2525,983.1322,0.125492,28.961,-1581.539798114,-1590.8363439491,-1599.726263952,-1471.990531912
CC1CCCC11CCC1,0.055,91.09,-0.2763,0.0724,0.3488,1220.3028,0.23082,35.973,-2348.6764532131,-2365.1253466301,-2379.352230678,-2180.978438017
OCC12CCC3OC1C23,2.9066,74.19,-0.2209,0.0693,0.2902,1073.2801,0.160327,30.482,-1835.973362308,-1847.996434748,-1858.664715257,-1706.706508308
COC(=O)C1(C)CO1,2.8304,61.95,-0.2668,-0.0044,0.2623,995.4059,0.127973,30.119,-1542.2903651821,-1551.074863673,-1559.964783676,-1436.183613354
CC1(C)C(O)C(O)C1O,3.3114,73.73,-0.2395,0.0424,0.282,1121.1095,0.180808,37.904,-1928.7449203771,-1941.271882544,-1953.1267825721,-1786.834387536
CC1C2C(O)C(=O)C12O,2.1504,69.51,-0.2266,-0.0206,0.206,1056.4148,0.133288,33.87,-1670.8349563231,-1680.142169811,-1689.6250858191,-1555.599831072
CC1CC(O)C2CC12C,1.4798,85.02,-0.2511,0.0773,0.3285,1229.5881,0.205771,37.01,-2170.0691940521,-2184.602930001,-2197.643822039,-2015.061920872
CC1CC2(C#N)C1N2C,5.0361,81.92,-0.2595,0.0119,0.2714,1203.2591,0.158735,33.423,-1847.815084647,-1859.1265618811,-1869.795469899,-1719.1318140171
CC1C2N3CC3C12C#C,1.5685,83.94,-0.2155,0.0257,0.2411,1101.8599,0.146341,32.69,-1770.706778727,-1781.4779707121,-1791.553255216,-1648.511951157
COC(=O)C1(CC1)OC,1.503,73.27,-0.251,0.0121,0.2631,1228.2281,0.156666,35.012,-1814.8601944941,-1825.541652692,-1836.209933201,-1687.134502598
COC1(C)C(O)CC1O,2.0354,74.64,-0.2346,0.0659,0.3006,1111.3843,0.179873,37.884,-1917.2188350651,-1929.606490234,-1941.461390262,-1775.463924456
O=C1OCOC1CC#C,2.4367,67.03,-0.2712,-0.0068,0.2644,1254.5539,0.111477,29.666,-1560.1888043891,-1568.3131634121,-1576.61008741,-1458.32464091
CC(O)C1CC(N1)C#N,6.525,76.68,-0.2445,0.0225,0.267,1419.7048,0.158891,34.514,-1808.1100801811,-1819.0632497761,-1829.731530285,-1679.938229386
N=C1C2CC(C2)N1C=O,5.1228,75.37,-0.2505,-0.0143,0.2362,1026.682,0.138693,27.932,-1698.366286189,-1708.9818559421,-1718.46477195,-1581.820294637
Cc1c(n[nH]c1N)CO,3.6848,75.67,-0.2053,0.0304,0.2357,1247.1908,0.148555,34.598,-1714.527780484,-1724.529018926,-1734.604930939,-1592.592114131
C1CC11C2C=CC3C2N13,1.4145,79.96,-0.2252,0.002,0.2271,918.0981,0.149361,28.127,-1810.2404732361,-1822.0865881381,-1832.162500151,-1686.8006678101
OCCC(C=O)N1CC1,2.8567,76.81,-0.2473,-0.0272,0.22,1494.2059,0.168348,35.59,-1851.6077490431,-1862.9851147221,-1874.247018745,-1717.9935126911
CCC1OC(=NC)C1O,0.9467,78.72,-0.255,0.0181,0.2731,1391.8769,0.168716,36.068,-1873.709243532,-1884.96801001,-1896.229914033,-1739.869731449
O=CC1COC1CC#C,2.638,75.01,-0.2506,-0.039,0.2116,1312.8252,0.132847,32.463,-1703.4647968141,-1712.731849726,-1722.214765734,-1589.671687245
COC1CC11C2CN1C2,1.3561,81.41,-0.2316,0.0759,0.3075,1257.7256,0.170545,31.931,-1851.1289596761,-1863.6860422751,-1874.947946298,-1715.6183911261
O=C1NC2(CC2)C2CC12,3.8707,77.06,-0.228,0.0301,0.2581,1073.3101,0.14914,30.311,-1812.610574729,-1823.868713698,-1833.944625711,-1689.788238159
CN(C=N)C(=N)C#N,1.5439,69.69,-0.2548,-0.0678,0.187,1015.922,0.107522,28.556,-1374.71534175,-1381.911614962,-1389.616170464,-1281.428598792
CN1CC2(CO2)C1CO,2.7902,76.16,-0.225,0.0683,0.2933,1239.4155,0.169685,34.228,-1838.3986845931,-1850.370928804,-1861.632205318,-1703.432793855
OC1C=C2COC3C1C23,1.6055,73.08,-0.2318,-0.0301,0.2017,913.6455,0.137966,27.755,-1695.034840908,-1705.9127094231,-1715.395625431,-1578.3633475561
CCC1COCC2OC12,1.0779,78.03,-0.2493,0.0821,0.3314,1265.4245,0.183595,32.734,-1980.0732740501,-1993.3620321431,-2005.2163046621,-1838.12446316
CCOC12CN(C1)C2C,1.6816,83.71,-0.238,0.0835,0.3215,1408.0587,0.193567,35.116,-2003.4479843,-2017.113247793,-2029.560516317,-1855.597451265
COC(=N)N1CC(=O)C1,0.8651,72.24,-0.2371,-0.0381,0.199,1399.8534,0.134605,31.913,-1638.862745264,-1648.3262084931,-1657.808496992,-1523.684723332
CCC(C)(C#N)N(C)C,3.9828,86.15,-0.2239,0.0356,0.2594,1293.5065,0.203363,40.756,-2116.6255075401,-2130.096243243,-2143.136507772,-1962.61597367
CC(O)CN(C)CC#N,4.0957,80.83,-0.2494,0.0162,0.2657,1586.9071,0.180773,37.724,-1938.1883033181,-1950.257811424,-1962.112711452,-1797.581734179
CC(=N)OC(C=O)C#N,4.2193,68.35,-0.2931,-0.0657,0.2275,1334.0349,0.108856,32.483,-1520.7724540631,-1528.026458103,-1536.323382101,-1419.920462601
CC1C(O)C2CC12C=O,3.6378,77.12,-0.2445,-0.0258,0.2187,1191.4241,0.157555,33.92,-1851.996177114,-1863.152032116,-1873.820312625,-1723.641093691
CCC12C3C4CN1C2C34,1.4358,81.06,-0.2198,0.0822,0.302,1063.005,0.172553,30.184,-1947.1754872161,-1960.2766201181,-1971.538524141,-1811.1911493711
CN1C(C)(C)C1(C)C=O,3.2038,84.46,-0.2275,-0.0208,0.2067,1237.7446,0.18978,39.878,-2045.621609172,-2058.2251274371,-2070.67302347,-1898.4971040501
N=COCC1COC1,2.9089,67.25,-0.2531,0.0167,0.2699,1333.2851,0.141812,28.294,-1578.627528845,-1588.420434299,-1597.903977816,-1466.710043677
CC1=C(C2(CC2)OC1)C,1.7584,87.96,-0.2015,0.0274,0.229,1216.8905,0.180781,35.402,-2041.4235739621,-2054.1551040631,-2066.010004091,-1900.2892697541
OC1C2CC2(C#C)C1=O,2.0432,74.61,-0.2364,-0.0263,0.2101,1116.2407,0.110339,31.534,-1579.3786571181,-1587.4113998271,-1595.707696316,-1477.33816361
C1CC(O1)C1C2CCC12,1.6387,82.68,-0.2338,0.0851,0.3189,1302.6327,0.184132,31.077,-2004.2405281671,-2017.818567909,-2029.672840428,-1862.683282893
CC(=O)N(C=N)C=N,4.3223,67.73,-0.2447,-0.0216,0.2231,919.532,0.117148,29.856,-1441.0712809551,-1448.917025982,-1457.214577489,-1341.4805825831
COCC(C=O)C(C)C,3.6518,84.06,-0.2419,-0.0139,0.2281,1607.017,0.201947,39.742,-2114.2968216411,-2127.5962473871,-2140.6371394251,-1961.4676322
CCN1C2CC(=O)C12C,2.2873,80.87,-0.2256,-0.0165,0.2091,1218.4795,0.168954,34.679,-1914.288995544,-1926.1834286391,-1937.445332662,-1779.594816203
CC(=O)C12CC3C(C1)C23,2.5618,78.96,-0.2379,-0.0109,0.227,1081.1401,0.15873,31.184,-1894.4697512881,-1906.196011971,-1916.864919989,-1766.498075864
OCC1C2CCC1C2O,2.5449,77.66,-0.243,0.0656,0.3086,1193.4966,0.183907,33.774,-1970.8181438091,-1984.038503421,-1995.89277594,-1828.812857109
C(C1CO1)C1=NNC=N1,2.6022,69.91,-0.2557,0.0067,0.2624,1327.9275,0.12631,27.702,-1577.735211047,-1587.085722656,-1595.975642659,-1469.374446891
CC1(C#N)C2CCN12,5.2134,69.37,-0.2546,0.0238,0.2784,895.4967,0.130967,27.805,-1568.126793239,-1577.727680939,-1586.618228451,-1460.66524948
OC1C(CCC1=O)C=O,1.7091,69.25,-0.256,-0.039,0.217,1203.1818,0.134564,31.414,-1709.8158154031,-1719.4719238951,-1728.9542123941,-1594.837968842
OCC(O)CC(O)C=O,2.8486,69.76,-0.2566,-0.052,0.2045,1675.3593,0.156735,36.034,-1761.1278538421,-1771.7716615,-1782.440569518,-1633.3287433931
C1C(CO1)(C#N)O,2.2852,50.59,-0.2744,-0.0029,0.2716,668.6074,0.089259,23.553,-1184.892614232,-1191.297598595,-1197.816789596,-1106.304014581
CC(=O)C(CO)C1CO1,2.7478,72.33,-0.2491,-0.0246,0.2245,1310.3107,0.156739,34.898,-1804.1561459721,-1814.875882219,-1825.544790237,-1676.7347959411
CC1OCC2CC12C=O,1.5953,76.29,-0.2506,-0.0288,0.2218,1116.0038,0.158846,31.924,-1869.076344585,-1880.6538856351,-1891.322793653,-1740.275729772
OCC1CC=CC(=O)O1,4.5068,71.19,-0.2672,-0.052,0.2152,1217.8207,0.136649,30.515,-1712.3409116191,-1722.3339924441,-1731.816908452,-1596.680962775
C1OC1C12CC(C1)C=C2,1.7518,79.52,-0.2272,0.012,0.2392,1091.0009,0.160475,29.532,-1874.784793958,-1887.1046781551,-1897.773586173,-1745.531117647
C1CC2OC3C(O1)C23,1.5444,62.41,-0.2161,0.07,0.2861,705.6998,0.13314,23.769,-1555.1655948441,-1565.759201782,-1574.649749294,-1446.720744482
CC12CC(C1)(C2)C=O,2.9887,74.16,-0.2441,-0.0251,0.219,1009.6468,0.153162,29.15,-1743.054967133,-1754.2170972251,-1764.293636747,-1623.0401058291
OC1C(=N)OC11COC1,0.7897,66.18,-0.2613,0.0044,0.2657,1106.3727,0.123195,30.116,-1551.470194343,-1560.417845174,-1569.307765177,-1442.624993239
CN=C1OC(C)C2NC12,3.2417,79.7,-0.2357,0.0217,0.2574,1206.3954,0.15971,32.26,-1809.8965983041,-1821.352402608,-1832.021310626,-1681.041390208
CC12CC3(C)C1N2C3=O,4.3009,76.05,-0.2408,0.0078,0.2486,1058.2027,0.146304,31.92,-1786.2595892921,-1797.0326638041,-1807.108575817,-1663.7553997851
NC1(CO)C(O)C1C#N,4.6285,70.08,-0.2516,0.0232,0.2748,1213.9784,0.135391,34.355,-1628.521396944,-1637.805392599,-1647.288308607,-1513.059740944
CC1(C)CCC(C1)C#N,3.9527,84.93,-0.307,0.033,0.34,1224.2988,0.194998,35.715,-2130.643431091,-2144.3808581191,-2156.828754152,-1982.6736713461
CC1C2C(O)CC12C,1.4487,75.5,-0.242,0.074,0.316,962.9712,0.176358,32.837,-1873.295087592,-1885.7122356841,-1896.974767216,-1740.032883789
N#CC12CC1(OC2)C#N,4.6188,69.79,-0.2873,-0.0481,0.2392,1040.4548,0.089165,27.617,-1422.145609515,-1428.955337183,-1436.066269171,-1332.693574056
NC1(CNC(=O)C1)C#N,4.3203,69.41,-0.2575,0.0084,0.266,1105.1432,0.125955,31.283,-1609.457673524,-1618.39591172,-1627.285831723,-1500.164430994
O=C1C=CC2CNC=C12,4.9268,80.43,-0.2062,-0.0473,0.1589,1036.6354,0.127549,27.142,-1693.8375537361,-1703.7503134091,-1712.639605903,-1583.934999967
O=C(C#C)C1NC1C#N,6.9153,71.96,-0.2781,-0.0817,0.1964,1195.3547,0.087371,29.884,-1406.1729954291,-1412.373411858,-1419.483716337,-1317.924522232
CCC(=O)C1OC1C#N,5.6361,70.56,-0.2682,-0.0506,0.2175,1315.9647,0.121385,32.127,-1625.0958253131,-1633.46240281,-1642.352322813,-1517.562745528
CC(=O)CC(=O)C1CO1,0.5311,69.62,-0.2478,-0.0463,0.2015,1131.509,0.132383,32.944,-1690.4916757481,-1699.650169603,-1709.132458102,-1576.298842946
CC1(C)OCC1OC=O,2.7765,73.3,-0.2593,-0.0008,0.2586,1339.2617,0.156042,34.497,-1817.9167908331,-1828.6992779801,-1839.368185998,-1690.4038244881
OC1CNC(=O)C(=O)C1,6.1004,66.59,-0.2427,-0.0628,0.1799,1172.9131,0.124806,30.764,-1602.941620068,-1611.953276817,-1620.84319682,-1493.808392333
C1CC1C1=CC2CC1O2,1.9972,81.83,-0.215,0.0089,0.2239,1169.4905,0.160685,29.576,-1873.9765623661,-1886.2544034601,-1896.922683969,-1744.8709781791
O=CC(=O)C1(CN1)C#N,4.1235,65.02,-0.2817,-0.1231,0.1586,1046.4377,0.087422,29.113,-1381.9078499081,-1388.166624674,-1395.2775566621,-1293.153604457
CC12CC1(C)C(C2)=NO,1.385,84.99,-0.2233,0.0213,0.2446,1259.8026,0.168785,36.036,-1891.4332352371,-1903.2379345451,-1914.499838568,-1756.4140062341
C#CC1CC2C(C#N)C12,4.3559,77.9,-0.2621,0.0229,0.285,1034.6665,0.124174,30.401,-1694.1199327861,-1703.3217247621,-1712.211017256,-1585.336227564
[NH3+]CC(CC([O-])=O)C#N,6.5731,69.6,-0.2573,0.0095,0.2668,1369.5667,0.13652,32.791,-1667.7218841741,-1677.0341177341,-1686.5164062331,-1552.8318888731
NC(=N)NC(=O)OC=N,1.8254,69.4,-0.2386,-0.0221,0.2165,1540.2338,0.112713,32.305,-1450.107410555,-1457.705289527,-1466.002213525,-1347.901254671
C(C#N)NCC(=O)CO,3.9521,70.05,-0.2573,-0.0458,0.2115,1783.5761,0.134032,33.903,-1642.7125129791,-1651.576077604,-1661.058993612,-1528.930071063
Cn1c(c[nH]c1=O)C#C,2.9724,78.53,-0.1951,-0.013,0.1821,1137.325,0.112518,31.435,-1583.966375417,-1591.903109249,-1600.200033247,-1481.696213615
c1c(nc(o1)OC=O)N,4.4075,63.5,-0.2155,-0.0262,0.1893,1339.5321,0.089037,28.304,-1363.5450540411,-1370.091855438,-1377.202787426,-1274.148866883
CC1(NC1CO)C1CN1,1.821,78.89,-0.2455,0.0467,0.2922,1417.1895,0.182319,35.939,-1900.9613318931,-1913.562340122,-1925.416612641,-1759.616184661
O=C1CCC11CCO1,3.2576,65.12,-0.2287,-0.0323,0.1964,866.3551,0.129851,26.896,-1577.5180929331,-1587.100782872,-1595.991330384,-1470.807049938
CC(=N)Nc1[nH]ncn1,1.0153,75.72,-0.2296,-0.0062,0.2234,1289.2904,0.127114,29.706,-1550.510733082,-1559.644754086,-1568.534674089,-1441.211215462
CC1CC(N)=CC(=O)O1,6.689,77.78,-0.2235,-0.0139,0.2096,1225.8971,0.148252,33.05,-1790.431269124,-1801.0154634271,-1811.090747931,-1668.0011256791
CC1(COC1)OC(=O)N,3.0374,68.01,-0.2492,0.0485,0.2977,1203.6347,0.146263,33.823,-1715.7244401471,-1725.918323852,-1735.994235865,-1593.805089028
O=CN1C2C3CCC1C23,4.0013,75.54,-0.2277,0.0245,0.2522,964.4654,0.150167,27.885,-1799.387705081,-1810.986581437,-1821.06249345,-1676.281734443
CC12NC(=O)C1(C)C2O,4.4554,73.48,-0.2325,0.0147,0.2472,1092.2598,0.145653,34.598,-1749.950036025,-1760.101249118,-1770.176533622,-1627.843687224
C#CC1C2CC3C2OC13,1.4007,76.69,-0.2398,0.0474,0.2872,973.4066,0.137352,27.963,-1736.9769149591,-1747.8717262171,-1757.354642225,-1620.4943018161
Cc1ccc(cn1)OC,1.3418,84.31,-0.2216,-0.0156,0.206,1364.8735,0.148201,31.439,-1837.973233491,-1848.526052344,-1858.601964357,-1717.420596974
C1CC(C1)(C#CCO)O,0.9417,81.24,-0.2518,0.0267,0.2784,1634.8245,0.157324,35.83,-1829.8752298461,-1840.4870345451,-1851.155315054,-1703.118411846
CNc1c(cn[nH]1)O,1.8799,63.97,-0.195,0.0315,0.2265,930.0763,0.120145,28.621,-1426.425848404,-1434.6223709621,-1442.919922469,-1326.549633437
CC12CC3(C)C1C2C3O,1.769,82.64,-0.2393,0.0789,0.3182,1138.1152,0.181559,34.987,-2013.2101418131,-2026.3803007051,-2038.235200733,-1870.9789518731
CC12CCCC1N1CC21,1.7037,83.78,-0.223,0.0807,0.3038,1030.2274,0.196485,32.487,-2082.92199915,-2097.5040532921,-2109.951949325,-1933.5805047311
N=C1OC(=CC=C1)C#C,3.2369,87.37,-0.2148,-0.068,0.1468,1157.3329,0.101147,28.747,-1551.384853119,-1559.11513649,-1566.819064483,-1455.386643772
CC(=O)C1CC(=O)CO1,2.7493,68.07,-0.2473,-0.0375,0.2098,1184.5854,0.133549,31.591,-1710.2249512711,-1719.7549304541,-1729.2378464621,-1595.80558772
CC12C=CC3C1CC23O,1.2775,79.47,-0.2154,0.0112,0.2266,940.1645,0.15901,31.971,-1882.496879568,-1894.4942241391,-1905.163132157,-1753.0285951791
CC1C2CC(C)(C)CN12,1.4848,88.09,-0.2148,0.0727,0.2875,1216.9048,0.21778,37.018,-2223.3321579721,-2238.8215901281,-2252.454850662,-2061.5898306951
c1c(onn1)NC=O,6.0318,57.4,-0.2562,-0.0498,0.2064,890.2732,0.071969,23.236,-1122.236468091,-1127.811885556,-1133.737453043,-1047.600547631
CN=c1cconc1F,1.5068,72.22,-0.2379,-0.0604,0.1775,1092.4972,0.099552,28.349,-1409.984485095,-1417.5252607481,-1425.2291887411,-1314.079774589
CN1CC1(C)C#C,1.5588,68.07,-0.2296,0.0459,0.2755,790.4313,0.13406,29.369,-1510.924327817,-1520.141807518,-1529.032982539,-1406.313557445
C#CCc1ccncn1,1.9587,78.04,-0.2534,-0.0412,0.2121,1247.1228,0.113769,28.346,-1628.456136008,-1636.9739431741,-1645.270239663,-1526.3836395411
O=CN1C2C=CC1C=C2,4.0849,72.8,-0.2244,-0.0289,0.1956,940.246,0.125828,27.222,-1669.264928805,-1679.241066887,-1688.130359381,-1559.388102905
CCN1N=NC=CC1=O,0.2761,74.53,-0.2557,-0.0774,0.1783,1086.5541,0.125287,29.018,-1585.461101855,-1594.750745091,-1603.640037585,-1475.905560563
O=C1CCC1CCC#N,5.4508,77.33,-0.2556,-0.0355,0.2201,1558.8295,0.146911,32.275,-1819.7478620951,-1830.070385145,-1840.146297158,-1698.7591068231
CC12CC(C=C1)C2CO,1.5525,82.45,-0.2242,0.008,0.2323,1154.0588,0.182734,34.192,-2015.538200203,-2028.7729925221,-2040.62789255,-1873.6471201411
CC1=CC2CC2C1C=O,2.6818,82.0,-0.2321,-0.0232,0.2089,1151.1002,0.158864,32.002,-1920.8113240901,-1932.3669023251,-1943.035810343,-1792.7015966861
CC(C)n1cnc(n1)O,3.2153,73.88,-0.2295,0.0149,0.2444,1298.1136,0.148752,32.195,-1727.450073321,-1738.0129323181,-1748.088844331,-1605.109036154
CC1=CCn2c1ncc2,3.452,82.15,-0.2006,-0.0149,0.1857,1054.7933,0.138929,28.212,-1776.7867134281,-1787.3125493941,-1796.795465402,-1660.423326995
OC1C2C3CC=C1C23O,1.8743,75.41,-0.2117,-0.0362,0.1755,967.1997,0.134837,31.001,-1665.820531904,-1676.006885501,-1685.489801509,-1549.664223441
CCC1C(O)CNC1=O,4.8141,75.69,-0.2357,0.0363,0.2721,1212.1307,0.171435,34.659,-1906.0341146491,-1917.965570775,-1929.2274747981,-1770.9264068771
CC(=O)c1cnc(o1)N,4.8777,73.83,-0.2234,-0.0439,0.1794,1240.7841,0.112576,30.486,-1553.8515909981,-1561.8906087971,-1570.187532795,-1451.4364746171
CCn1cc(nn1)C,4.2928,71.37,-0.242,0.0074,0.2493,1089.7977,0.142596,28.778,-1612.775313607,-1622.685563244,-1632.169106761,-1500.102307603
C1OC2C3CC12CCC3,1.8861,82.29,-0.2354,0.0568,0.2922,982.2554,0.18555,30.048,-1971.911891996,-1986.173916548,-1998.028816576,-1828.671040075
OC1CC2NC2C11CO1,2.934,70.95,-0.2447,0.0589,0.3036,981.2439,0.149259,29.921,-1725.498520331,-1736.8583157581,-1746.934227771,-1602.1804516511
CC12CC1C1CC1OC2,1.3931,81.76,-0.2331,0.084,0.3171,1081.8774,0.184175,32.283,-2025.5752066581,-2039.3383615551,-2051.193261583,-1882.7993389061
CC12CNC1C(=N)O2,3.8313,66.08,-0.2345,0.0194,0.2539,839.1073,0.130992,27.502,-1519.9271994401,-1529.6404112511,-1538.530331254,-1412.128683348
CC#CC1C(N)C1C#N,3.9609,82.44,-0.2338,0.0143,0.2481,1325.4757,0.134589,34.606,-1722.465769334,-1731.2188923751,-1740.701180874,-1609.330916706
NC(C#N)C1=NNC=N1,4.7519,66.75,-0.2666,-0.0147,0.2519,1135.2592,0.104059,28.036,-1420.558011745,-1428.025368845,-1435.729296838,-1324.683421671
C1CN1C2=NCC(=O)N2,3.5871,72.3,-0.2422,-0.0037,0.2385,1233.2117,0.125902,28.67,-1593.619346364,-1603.004998477,-1611.89491848,-1484.0430972751
OC1C2CC1(CC2)C#C,0.9761,81.75,-0.2509,0.0381,0.289,1065.1649,0.160045,32.565,-1886.679227053,-1898.5265969731,-1909.195504991,-1757.5497975241
CN1CC2(O)C3NC3C12,1.089,75.04,-0.1956,0.0659,0.2615,1005.6723,0.159127,32.141,-1754.497593748,-1766.323000853,-1776.991908871,-1624.711162296
OC1CC11CC2CC12O,2.1481,75.78,-0.2285,0.0699,0.2984,1127.1608,0.157806,33.922,-1824.2502391701,-1835.6922382761,-1846.360518785,-1695.3887559841
COC1CC2OC2(C)C1,2.518,78.94,-0.2406,0.0845,0.3251,1271.3173,0.181555,34.306,-1982.4258052911,-1995.4058289561,-2007.260728984,-1840.6432842861
C1N2CC=C3COCC123,1.6919,77.26,-0.2213,0.002,0.2233,991.0553,0.150002,28.019,-1781.597197422,-1793.19481876,-1803.270103264,-1658.3983554521
COc1c(=O)cnon1,1.6814,65.55,-0.2641,-0.0917,0.1723,1074.2075,0.087943,27.456,-1296.34574274,-1303.101504634,-1310.2124366221,-1206.469511197
CC1=CCCCC1C=O,2.7802,86.1,-0.2372,-0.0207,0.2165,1292.9553,0.182639,34.045,-2061.6607392121,-2074.6144074991,-2086.469307527,-1920.5207874231
C(CN=C(C=O)N)CO,4.7259,77.15,-0.2311,-0.0507,0.1804,1547.5879,0.158304,35.837,-1770.433812312,-1781.03996943,-1791.708249939,-1642.556263238
CC1C2C3(C)OC1C23O,0.9522,75.34,-0.2222,0.0666,0.2888,1074.8967,0.157617,33.443,-1822.5729076131,-1834.068872493,-1844.737780511,-1693.5225442181
CCC(=O)C1(CCC1)C,2.5179,85.9,-0.2353,-0.0059,0.2294,1388.4465,0.203924,37.849,-2176.4967687391,-2190.47704175,-2203.517933788,-2022.984221997
CN1CC(=O)NC(=O)C1,3.0971,71.12,-0.2401,-0.0277,0.2125,1181.4484,0.137111,30.411,-1679.876105995,-1689.86291173,-1699.345827738,-1563.779410887
OC1CC2C3CC3C2C1,1.4596,80.34,-0.2367,0.0695,0.3062,1023.9025,0.18529,31.347,-2022.8631127601,-2036.773732272,-2048.6286323,-1880.188901466
OC1C2OC2C(O)C1O,1.4817,62.3,-0.2614,0.0583,0.3197,983.244,0.1369,30.639,-1622.6861907531,-1632.986123479,-1642.469039487,-1505.948181447
COCCOC=O,4.5915,55.47,-0.2703,0.015,0.2853,942.0323,0.123175,26.58,-1389.98891081,-1398.258851921,-1406.557030937,-1292.680462671
O=CC12CC=CC1O2,3.824,63.26,-0.2544,-0.0414,0.213,833.1603,0.106563,24.898,-1456.0423906771,-1464.3186068781,-1472.02316238,-1361.7861463141
CC(C)C1NC1CC#N,3.4898,82.94,-0.264,0.0333,0.2974,1435.6622,0.181831,36.503,-1990.744064595,-2003.1279547101,-2014.982854738,-1850.061566867
CCc1cnc(nc1)C,2.0698,85.76,-0.2394,-0.0327,0.2067,1396.4755,0.160005,32.156,-1911.164000724,-1922.3826066261,-1933.051514644,-1783.938433501
OCC1(CC#C)CCO1,2.9692,76.69,-0.2385,0.0458,0.2843,1188.9626,0.157015,35.001,-1824.4278242171,-1835.311967822,-1845.98087584,-1696.9669411191
OC12C3C1N1CC=C2C31,1.3908,75.26,-0.1976,-0.0438,0.1538,852.7011,0.124192,27.783,-1576.279390167,-1586.3709899051,-1595.260909908,-1465.812078298
CC1(OC1C=O)C=O,2.1372,61.11,-0.2701,-0.0709,0.1992,971.6047,0.103204,28.353,-1406.7760315781,-1414.0570185051,-1421.761574007,-1313.5206640701
N=C1NN=C(C=O)C=C1,1.5625,79.74,-0.2311,-0.0876,0.1435,1226.4191,0.102581,27.387,-1463.5392407,-1471.365532948,-1479.069460941,-1366.962468055
CC(O)C#CC1COC1,1.0008,81.73,-0.2529,0.027,0.2798,1911.8737,0.157594,34.739,-1826.2036746871,-1836.8418347641,-1847.510742782,-1699.746805989
C1C2C3C1C1OC3CC21,1.4986,76.09,-0.2417,0.0974,0.3391,822.1519,0.164948,24.859,-1910.044524668,-1923.5547934381,-1934.223701456,-1779.2051331141
CC1C=CC2CC1C2O,1.1235,83.01,-0.2293,0.0186,0.2479,1089.0501,0.184216,32.999,-2035.6109580951,-2049.2210007961,-2061.075900824,-1893.008910336
O1C2C3C2C2C4C1C4C32,1.409,71.99,-0.2139,0.0733,0.2872,776.0901,0.1399,24.374,-1739.0828351631,-1750.836706242,-1760.31962225,-1621.5698522421
N=C1CCOC(=O)N1,2.196,60.71,-0.2677,-0.0097,0.258,868.9787,0.109961,24.888,-1403.0887886941,-1411.353709733,-1419.058265235,-1308.336812221
CC(C)N=C(C=O)NC,0.5381,87.02,-0.2209,-0.0665,0.1544,1527.8749,0.179232,39.007,-1949.765844368,-1961.335227801,-1973.190127829,-1810.370367599
C1CNc2c1[nH]nn2,4.9354,63.23,-0.1991,0.0021,0.2012,783.5134,0.111865,22.848,-1356.281637366,-1365.009032538,-1372.712960531,-1260.7264493731
CC#CC1C2CC(C)N12,1.9341,88.53,-0.218,0.0388,0.2568,1341.4829,0.16978,34.645,-1934.5286708301,-1946.3195649401,-1957.581468963,-1800.7042189631
O=CC12CNC1C(=O)N2,1.7031,67.86,-0.2389,-0.0498,0.189,1065.1989,0.112665,28.752,-1506.8179089211,-1515.30245811,-1523.599382108,-1403.811051553
C(C=O)C(=O)NC(=O)N,4.7559,65.58,-0.2543,-0.0381,0.2162,1567.748,0.110528,32.625,-1506.998004004,-1514.328564142,-1522.62548814,-1406.344305386
CCC1C(C)C11COC1,2.0173,86.17,-0.2375,0.0696,0.3071,1407.647,0.204589,36.675,-2144.0206679531,-2158.1760159751,-2171.216908013,-1990.1165555951
CC(=O)Cc1ncno1,3.9074,67.17,-0.2655,-0.0298,0.2357,1273.7604,0.111416,28.806,-1528.414258665,-1536.445746356,-1544.742670354,-1427.0207269361
CCCC#CC1CCC1,0.0547,98.09,-0.2356,0.0581,0.2937,2424.1742,0.205234,37.172,-2199.5991400831,-2213.5028569961,-2226.543749034,-2047.8084780371
OC1C=CCCC2CC12,1.4946,83.51,-0.2439,0.0093,0.2532,1073.0385,0.184802,33.017,-2033.434129374,-2046.9575758331,-2058.812475861,-1891.01719677
CC1(CCC11CC1)C#C,0.6036,88.51,-0.252,0.0496,0.3016,1133.1107,0.180814,36.362,-2056.709065693,-2069.5604500131,-2081.415350041,-1915.3413281371
CC1C(CN1C)OC=O,3.4067,78.84,-0.2283,0.0059,0.2341,1548.2091,0.168651,34.737,-1875.904897523,-1887.5238541671,-1898.7851306811,-1741.7252755621
CC1=NNC(=N)C=C1N,3.747,83.51,-0.1918,-0.0322,0.1596,1183.6991,0.138011,32.503,-1656.896098906,-1666.801328471,-1676.284244479,-1540.364540061
OC1CC(O)C11CC1,1.0617,67.64,-0.2549,0.0645,0.3193,923.6897,0.153225,31.048,-1691.5233005441,-1702.4789801751,-1712.555519697,-1571.278770946
CC1C(C(N)C#N)N1C,2.3693,80.42,-0.2301,0.023,0.253,1286.6482,0.170012,36.838,-1859.96177636,-1871.287686301,-1882.549590324,-1725.608961915
C(#N)C(C#N)(C#N)N,3.4886,56.46,-0.3279,-0.0634,0.2645,844.7648,0.059576,26.862,-1110.458124161,-1114.396370645,-1119.728942127,-1043.086875394
CCC1C2CC(C=O)N12,3.172,79.09,-0.2334,-0.0266,0.2067,1190.8616,0.1699,33.156,-1899.5387689901,-1911.6923633021,-1922.954267325,-1764.6073912471
Cc1nccn1CC#C,3.4644,79.68,-0.2148,0.0198,0.2347,1179.0104,0.135761,31.925,-1742.574922748,-1752.1814580291,-1761.664374037,-1627.870670111
CC1(CO)C2CCC1O2,1.3252,77.02,-0.2454,0.0676,0.313,1115.6683,0.183259,33.774,-1971.4538104261,-1984.763903825,-1996.618803853,-1829.098373704
c1c(coc1N)N,2.4064,56.9,-0.1699,0.0513,0.2213,732.6467,0.103242,25.359,-1274.611968525,-1281.948176244,-1289.06036325,-1188.635705417
CC1=CCC(=O)OC1,4.5181,67.8,-0.2555,0.0083,0.2638,998.3994,0.130348,27.745,-1617.9673230731,-1627.273281543,-1636.163201546,-1512.5376534561
CC#CC1C(O)C1(C)C,1.5151,89.9,-0.2306,0.0453,0.2759,1489.5313,0.17881,39.472,-2020.5450945141,-2032.2575499991,-2044.112450027,-1880.88292642
CC1CC(CC2CO2)O1,2.6251,79.45,-0.2474,0.0804,0.3278,1646.3079,0.181427,33.913,-1965.4943574531,-1978.3269165031,-1990.1818165311,-1824.7980545271
CC1(C)C2CC2N2CC12,1.4486,83.93,-0.2251,0.085,0.3101,1042.5357,0.195116,34.054,-2080.4238858211,-2094.8308649521,-2107.278760985,-1931.0579185511
CC#CCC(C)N1CC1,1.0959,91.38,-0.2284,0.0609,0.2892,1632.8817,0.191671,38.122,-2072.0196577841,-2084.7819358261,-2097.229831859,-1926.7607369191
CN1C=CN=C1C1CN1,3.9664,79.84,-0.2083,0.0223,0.2306,1169.7218,0.15022,30.156,-1760.541132927,-1771.3123249121,-1781.388236925,-1638.660059857
OC1CC1CC(=O)C=O,2.4866,69.77,-0.2446,-0.0894,0.1552,1398.4093,0.132594,33.289,-1682.7864927371,-1691.9324364121,-1701.414724911,-1568.9984032401
CC1(C=O)N=CNC1=O,4.7078,67.17,-0.2552,-0.0412,0.214,995.4794,0.111624,30.142,-1548.64201128,-1556.662831318,-1564.959755316,-1446.323531285
c1c(c(=O)onn1)F,3.4026,49.25,-0.2959,-0.1154,0.1804,743.0844,0.046905,21.602,-959.217787508,-963.406410083,-968.145358051,-897.354812743
Cc1c(nno1)N(C)C,3.5895,75.56,-0.235,-0.0312,0.2038,1184.3535,0.145503,33.367,-1686.648810632,-1696.7297427171,-1706.80565473,-1565.038193941
CCC(C)(CC)C(C)C,0.0394,98.44,-0.2879,0.0774,0.3653,1469.5587,0.272793,46.306,-2600.8547500611,-2618.9414419681,-2635.540310036,-2408.120380783
C1CC11OCCC2CC12,1.2679,82.23,-0.2343,0.0815,0.3158,1082.7053,0.184589,31.75,-2025.9404168961,-2039.765067675,-2051.619967703,-1883.332721556
C(C=O)c1[nH]nc(n1)N,2.4745,69.21,-0.218,-0.0351,0.1829,1378.9688,0.11371,29.947,-1490.902398154,-1498.928865773,-1507.225789771,-1389.016899369
OC1(CC2(CO2)C1)C#C,2.5131,74.33,-0.2577,0.0239,0.2816,1185.4373,0.132909,33.525,-1689.809573465,-1699.4449741601,-1708.927890168,-1574.5700556511
CC1C2(O)COC12CO,2.4188,71.89,-0.2329,0.0583,0.2912,1160.2693,0.157013,35.259,-1776.7245900371,-1787.591790899,-1798.260698917,-1648.6142351241
[NH3+]CC1(O)CC1C([O-])=O,14.6049,71.25,-0.1616,-0.0229,0.1387,1237.0915,0.147023,34.307,-1664.9595895561,-1675.1359030091,-1685.2118150221,-1543.0760064501
CC(=O)C1OC1(C)C#N,3.2456,71.61,-0.2714,-0.0565,0.215,1261.9793,0.120516,33.313,-1631.5384602161,-1639.787066021,-1648.676986024,-1523.589969473
COC1(C)CCC11CN1,2.1138,82.4,-0.2382,0.079,0.3173,1176.9335,0.192912,36.472,-2023.5207421921,-2037.0536012861,-2049.501497319,-1875.2598182711
CC12CCC(CC1)CC2,0.1092,90.29,-0.2749,0.0668,0.3417,1097.7463,0.233271,34.444,-2368.530837973,-2385.4999363511,-2399.726820399,-2200.047181509
C1C23CCCC12OCC3,1.3321,80.55,-0.2203,0.0822,0.3025,1020.8064,0.185917,30.424,-2041.7636838401,-2055.8914214661,-2067.746321494,-1898.6815916961
NC1=CNC(=N)C(=O)N1,6.0924,74.68,-0.1872,-0.0243,0.1628,1122.8816,0.115541,30.559,-1499.507429071,-1507.8388660641,-1516.135790062,-1396.067590493
CCC(=NO)C(C)C,0.5175,77.58,-0.2402,0.0158,0.256,1158.5713,0.186407,36.564,-1885.458722048,-1897.8915578651,-1909.747085402,-1746.4397506791
CC(=O)CC(=O)N(C)C,1.492,78.35,-0.2423,-0.0252,0.2171,1348.6082,0.168164,37.039,-1907.827535371,-1918.857888573,-1930.119792596,-1774.308680387
CCC1OC1C(C)(C)C,1.6288,89.55,-0.2535,0.0791,0.3326,1525.2244,0.226002,41.433,-2285.2999267401,-2300.551532985,-2314.778417033,-2118.647969047
CC1OC(=N)C1(N)C#N,3.4476,71.16,-0.2818,-0.0133,0.2685,1076.8,0.123818,32.652,-1580.7974549671,-1589.371737943,-1598.261030437,-1471.815456901
NC12C=CCC1OC2=N,2.3468,74.73,-0.2396,-0.0037,0.2359,981.5958,0.137736,30.085,-1692.6672494511,-1702.939571781,-1712.422487789,-1576.2285619381
CN1N=NC=NC1=N,0.6145,64.44,-0.2506,-0.0916,0.159,783.0505,0.09732,24.087,-1240.075128183,-1247.479106874,-1254.590038862,-1151.483407563
CC1C=CCC2(C)OC12,1.6962,83.99,-0.2412,0.0269,0.268,1168.0542,0.182537,34.055,-2046.380895062,-2059.5943520751,-2071.449252103,-1904.3831384701
O=CCC12CC(O1)C2=O,4.2791,66.68,-0.2576,-0.0339,0.2237,1157.2213,0.109483,29.349,-1527.3933015221,-1535.529583216,-1543.8265072141,-1425.8366174531
CC1=CC(=O)C2COC12,2.7265,75.72,-0.2401,-0.0495,0.1906,1070.972,0.136535,29.175,-1749.4825418201,-1759.702780903,-1769.185696911,-1633.741016806
OCC1CN=CN1C=O,4.4244,71.73,-0.2414,-0.0175,0.2239,1166.3727,0.136712,30.747,-1657.5612584461,-1667.229289609,-1676.712205617,-1542.168628436
CC#CCc1ccno1,2.9497,79.25,-0.2518,-0.0106,0.2412,1549.3708,0.123543,30.39,-1659.2549052371,-1667.8862915321,-1676.776211535,-1552.7685104641
[O-]N=C(C1C[NH2+]1)C1CO1,2.5514,78.64,-0.2179,-0.0976,0.1203,1390.2225,0.133843,33.01,-1573.3119001061,-1582.5105545371,-1591.993470545,-1458.693616202
c1c[nH]cc1C#N,6.359,58.94,-0.2362,-0.0066,0.2296,700.6498,0.081599,20.53,-1225.105273479,-1231.408601384,-1237.33479638,-1152.218220602
O=COC(C#C)C1CC1,4.0847,76.34,-0.2759,-0.0005,0.2754,1397.0832,0.132941,33.269,-1715.165957137,-1724.343276262,-1733.82619227,-1601.480779116
C1C(=NO)C=CC(=O)N1,3.482,75.7,-0.2445,-0.0708,0.1737,1246.5611,0.114058,29.432,-1516.229916412,-1524.6391645211,-1532.936088519,-1413.292712543
CC1CCC1CCC=O,2.9063,87.37,-0.2463,-0.0178,0.2285,1825.4667,0.204376,36.624,-2167.2767790021,-2181.3649835611,-2194.405875599,-2014.0127258241
OC1C2OC(=O)C(O)C12,4.6889,59.79,-0.2594,-0.002,0.2574,914.8908,0.112855,28.985,-1514.8362189231,-1523.421169552,-1531.717466041,-1411.6455014181
CC1(O)CCOC1=N,2.4864,64.73,-0.2668,0.021,0.2879,842.0618,0.142529,29.66,-1617.0204119921,-1627.255711291,-1636.739254808,-1502.899115216
CN1CC(N)C1(C)C#N,3.9743,80.05,-0.2347,0.0283,0.2631,1138.1068,0.170115,36.58,-1869.820570259,-1881.3504206251,-1892.611697139,-1734.737335338
CC1CC1(O)C(C)=O,2.4423,69.55,-0.2356,-0.011,0.2246,1008.4382,0.150583,33.406,-1719.941300627,-1730.185385052,-1740.261924574,-1600.625484349
N#CCC1CC2CC2C1,4.1215,81.88,-0.2772,0.0357,0.3128,1290.6054,0.173214,31.629,-1989.87496463,-2002.49417062,-2013.756074643,-1854.735881408
c1c2c(no1)onn2,3.347,52.03,-0.2868,-0.0985,0.1883,666.7991,0.049232,19.437,-951.63622377,-956.325598527,-961.065174004,-888.906659076
CCC1(CC[NH2+]1)C([O-])=O,5.0057,74.34,-0.2427,0.0205,0.2632,1162.4684,0.171227,33.897,-1890.6394363521,-1902.6443110311,-1913.906215054,-1755.745709149
CC12C(OC1=N)C1CN21,2.3569,72.96,-0.2467,0.0078,0.2545,935.5527,0.136153,29.554,-1651.438653133,-1661.84463488,-1671.327550888,-1534.776572416
N=C1NC=NC11COC1,5.1884,71.28,-0.2395,-0.0201,0.2194,999.0996,0.12617,28.344,-1574.863102354,-1584.303975259,-1593.193895262,-1465.168254064
OC1CCC2NC1C2=O,4.6923,70.71,-0.2356,-0.0112,0.2244,964.2476,0.149474,30.213,-1743.444650222,-1754.624350566,-1764.700262579,-1620.4102156101
CC#CC1(O)C(C)C1O,2.377,81.67,-0.2316,0.0302,0.2618,1363.4529,0.154956,38.447,-1834.3744693761,-1844.370687746,-1855.0395957641,-1707.886225228
CC1C2CC3(C)C2C13O,1.1138,82.2,-0.2306,0.0703,0.301,1076.681,0.181556,35.036,-2010.7013608311,-2023.8106513501,-2035.664923869,-1868.581867493
N=C1OCC=C1C#N,5.8223,65.29,-0.2708,-0.0756,0.1952,874.1134,0.085346,23.71,-1310.3724514171,-1316.943098156,-1323.461034139,-1229.125096133
CC#CC1NC(=O)C1C,4.0157,82.19,-0.2421,0.0277,0.2698,1482.3652,0.145661,34.675,-1803.653511263,-1813.3309550611,-1823.406867074,-1683.9837799091
OC1C2CCC3OC1C23,2.338,72.8,-0.2474,0.0626,0.31,913.4644,0.162612,28.212,-1851.1383723111,-1863.761970864,-1874.430878882,-1721.1611781231
CC12C3COC1C1C3N21,1.2162,72.95,-0.245,0.0785,0.3236,869.0931,0.14972,27.636,-1769.5766350181,-1781.334271151,-1791.410183164,-1646.023877972
OC1CC1C#CC#C,1.4683,82.45,-0.2302,-0.0147,0.2155,1296.3187,0.104872,30.07,-1466.339813367,-1473.5963274431,-1481.300255436,-1373.6291236711
O=C1CC2CC3C2CC13,3.1275,77.86,-0.2321,-0.0084,0.2236,928.1023,0.162459,27.927,-1914.340451282,-1927.0939441981,-1937.762852216,-1784.377062292
O=C1CC2C3OC2C13,1.9051,60.67,-0.2353,-0.0245,0.2108,755.3709,0.108167,22.739,-1432.5070381231,-1441.4051157431,-1449.109671245,-1337.506568086
CC1OC2C(CO)NC12,3.1276,74.62,-0.2355,0.0614,0.2969,1170.9273,0.171531,32.93,-1843.0610764631,-1855.4374364701,-1866.699340493,-1707.5680781651
CC1OC1C#CC1CO1,0.5914,80.5,-0.2511,0.0027,0.2538,1677.9919,0.133482,32.259,-1688.071373535,-1697.3911372031,-1706.874053211,-1574.5468378181
Cc1c(nco1)C#C,2.2349,68.82,-0.2282,-0.0143,0.2139,892.8313,0.095057,26.246,-1406.085144169,-1413.110734933,-1420.22229443,-1318.827507683
CC(O)C(=O)C1CCC1,3.0435,79.59,-0.2584,-0.0287,0.2296,1423.3924,0.181519,35.403,-1994.5775170761,-2007.202370647,-2019.057270675,-1853.81218816
N=C1NN=NC(=O)O1,3.243,53.82,-0.2893,-0.106,0.1833,768.0686,0.061051,22.012,-1009.481258408,-1014.473092503,-1019.805663985,-940.825498718
CC12CC1C1NC21C#N,3.4019,77.96,-0.2297,0.0055,0.2352,1040.4914,0.135891,30.862,-1698.811817579,-1708.9567555821,-1718.43967159,-1582.7427328671
CCC(=O)NC(C)C#N,3.8762,78.43,-0.2646,0.0079,0.2725,1630.3618,0.157394,36.428,-1849.975598134,-1860.222820104,-1870.891728122,-1723.6015606241
CC(O)C1=NC(C)=NN1,1.9414,74.15,-0.2476,0.0151,0.2626,1345.0961,0.148104,33.112,-1728.7113664111,-1738.9592158901,-1749.035127903,-1606.765032405
ON=C1C2CC1(O)CO2,1.8706,68.83,-0.2438,-0.0012,0.2426,1047.3648,0.123686,30.626,-1520.3557880871,-1529.6040157291,-1538.493935732,-1410.59630637
CC1C(CC(C)=O)N1C,2.6784,83.32,-0.2238,-0.0113,0.2124,1461.8846,0.190929,38.324,-2043.8878018051,-2056.6808277881,-2069.128723821,-1897.3016994051
OCC1=NCC2(CC2)N1,3.7689,77.55,-0.2196,0.0248,0.2444,1350.1633,0.159988,32.605,-1811.0694126251,-1822.5666325231,-1833.235540541,-1682.2116944931
CCC(=O)C1=CCOC1,1.1091,80.37,-0.2432,-0.0542,0.189,1477.7837,0.157849,32.841,-1877.7974646671,-1888.809620108,-1899.477900617,-1750.425060338
O=C1CCNC1C#N,5.3084,61.41,-0.2492,-0.0486,0.2006,860.16,0.108418,25.874,-1428.564399076,-1436.508663016,-1444.213218518,-1334.675874987
NC(C#N)C1(CO)CO1,4.2787,67.78,-0.2573,0.0192,0.2765,1162.2317,0.135365,33.738,-1619.814709569,-1629.072349846,-1638.555265854,-1504.817410229
CCC1(CC(C)O1)C#N,4.2582,79.79,-0.2727,0.0139,0.2867,1283.5266,0.169182,35.509,-1933.4016646661,-1945.0632919221,-1956.325195945,-1799.0231223521
CCC(C1CC1)C(N)=O,3.2685,82.29,-0.2383,0.0345,0.2728,1332.8093,0.193118,38.194,-2069.1462940731,-2082.0190136991,-2094.466909732,-1922.4717129041
CC1OCC2(CO2)C1O,1.6166,70.25,-0.2506,0.0684,0.319,1045.4777,0.158834,32.661,-1799.0538702931,-1810.6012909111,-1821.270198929,-1669.97087643
CCC1CC1CC#C,0.8521,81.65,-0.2552,0.0583,0.3135,1414.4822,0.175339,34.003,-1913.871702059,-1925.8282585451,-1937.090790077,-1782.178270756
CCOC1C(O)CC1=O,1.4326,72.98,-0.2348,-0.0379,0.1969,1338.6941,0.156299,34.862,-1805.7870418631,-1816.535643524,-1827.204551542,-1678.466720781
O=CC(OCC#C)C#N,4.3923,69.77,-0.2857,-0.059,0.2266,1500.1262,0.096202,32.276,-1470.8265027171,-1477.18128636,-1484.885214353,-1377.180197102
N=C1OC2C3CCC12N3,2.4939,75.0,-0.2454,0.0052,0.2507,966.4928,0.137822,28.017,-1609.596980522,-1620.43531597,-1629.918231978,-1492.526391446
C#CC#CC1(CC1)C#N,4.0937,91.33,-0.2499,-0.0362,0.2137,1529.2204,0.09905,31.93,-1566.783923979,-1573.7248010281,-1581.428729021,-1472.1656069231
O=CCC1CCC1C#C,2.4208,82.68,-0.2491,-0.0227,0.2265,1385.8507,0.157109,34.031,-1891.273220442,-1902.2652955951,-1912.934203613,-1764.1951178341
CC1=C2CN3CC(C1)C23,1.4582,85.33,-0.1999,0.0022,0.2021,982.0497,0.173,29.931,-1936.086775677,-1949.2927025821,-1960.554606605,-1799.7303249951
CC1CCC(=N)N1C=O,5.1811,77.6,-0.246,-0.0211,0.2249,1154.7621,0.160699,32.137,-1850.094197335,-1861.602084886,-1872.270992904,-1721.0946621691
CC1OC2C(CO)C12,1.9007,67.62,-0.2378,0.0726,0.3104,991.7586,0.153266,30.13,-1678.8808767211,-1689.834673825,-1699.911213347,-1558.827109859
CC1OC2CC2C2CC12,1.3057,81.55,-0.2356,0.0815,0.3172,1074.6336,0.184175,32.072,-2026.3539453271,-2040.144083111,-2051.998983139,-1883.646476056
OC1(CCCC1=O)C#C,2.6499,73.68,-0.2485,-0.0377,0.2107,1036.469,0.134345,33.059,-1733.5588734361,-1743.2149819281,-1752.697897936,-1618.274802483
OC1CC2(NC12)C1CO1,2.35,72.03,-0.2362,0.0706,0.3068,1234.155,0.148116,30.681,-1704.03834004,-1715.0461029181,-1725.122014931,-1581.426218985
CC1C2COC1C1NC21,1.4763,76.67,-0.2342,0.0812,0.3154,959.4154,0.17449,29.587,-1911.3572734961,-1924.704389926,-1935.966293949,-1774.552781388
C1CC(C1)C12CCC1O2,1.812,82.79,-0.2422,0.0837,0.326,1288.2396,0.18318,31.904,-2009.7475471511,-2023.2659735381,-2035.120873566,-1868.0265220281
CC1=NCC(CO1)(C)C,1.7007,83.24,-0.237,0.0331,0.27,1243.728,0.193683,36.463,-2074.3608938631,-2087.9019105741,-2100.349806607,-1925.898539553
C#CCC(C#N)(C#N)N,3.7568,72.22,-0.2854,-0.0235,0.2619,1163.2566,0.098551,33.674,-1482.435419217,-1488.8949968631,-1496.598924856,-1387.557313435
OC1(CC1C=O)C#N,4.1055,61.15,-0.2661,-0.045,0.2211,992.7892,0.093361,27.892,-1348.0901348801,-1354.706589776,-1361.817521764,-1261.198336141
CC1(C)NC1(C)C(N)=O,2.2598,79.08,-0.236,0.0216,0.2576,1188.7766,0.180417,39.111,-1952.9441774531,-1964.9904677261,-1976.845367754,-1811.745239818
CC1CCC(C)C(C)O1,1.0581,88.93,-0.24,0.0802,0.3201,1309.2679,0.22924,38.409,-2309.096950547,-2325.1687110551,-2339.395595103,-2140.9546589791
CC1=C(O)C(=N)NN=C1,1.1283,78.01,-0.2066,-0.0324,0.1741,1085.7563,0.126123,30.235,-1599.066124484,-1608.197007943,-1617.086927946,-1490.295596951
COC1COC(=N)C1C,3.885,76.96,-0.2522,0.0329,0.2851,1213.1874,0.170764,33.845,-1884.452197612,-1896.4238143141,-1907.685718337,-1749.404730704
CC1=CC2CC(=O)N2C1,3.6951,78.58,-0.2414,0.0088,0.2502,1135.1335,0.148876,29.938,-1823.3052106161,-1834.4240425871,-1844.499327091,-1700.7144248671
Cc1cc(=O)cc([nH]1)N,7.1271,80.68,-0.2037,-0.002,0.2017,1217.4898,0.137546,32.503,-1733.3392452861,-1743.117090524,-1752.600006532,-1617.4245277881
CCCC(O)C(C)C#N,5.0067,83.54,-0.2821,0.0351,0.3171,1746.0518,0.191737,39.53,-2066.8025479581,-2079.353982976,-2091.801879009,-1920.376460353
CCC1CC(C=C1)=NO,1.4236,88.31,-0.2175,-0.0257,0.1918,1581.8049,0.170647,34.473,-1916.3472250641,-1928.3100566401,-1939.571960663,-1781.9172270121
C1CC2(C1)C1C3CC2C13,0.2896,85.32,-0.2393,0.0894,0.3287,1058.5676,0.184616,30.115,-2050.7678104811,-2064.9375912101,-2076.791863729,-1908.071636372
COC(=O)n1ccnn1,2.5693,65.88,-0.2745,-0.05,0.2245,1189.3159,0.101444,27.228,-1417.397876421,-1424.886568827,-1432.59049682,-1321.305540724
OCC1OC2C(O)CC12,2.2938,70.38,-0.2515,0.0436,0.2951,1154.3327,0.15967,32.047,-1782.1462677971,-1793.7815396751,-1804.450447693,-1653.449819478
OCCC1COCC=C1,1.7634,81.39,-0.2443,0.0199,0.2642,1619.7804,0.183033,34.138,-1984.0410134571,-1996.902437921,-2008.757337949,-1842.91235683
CC1OCC11OCC=C1,2.6864,77.34,-0.2357,0.0062,0.2418,1102.36,0.1588,31.32,-1853.927649816,-1865.566059239,-1876.234339748,-1725.4753024981
[O-]N=C(C#N)C1C[NH2+]C1,7.2607,76.64,-0.2352,-0.0716,0.1637,1209.7813,0.125855,29.411,-1529.803563591,-1538.925034415,-1547.814954418,-1420.577464524
CCC12CC(C)(C1)OC2,1.6092,85.6,-0.2321,0.0797,0.3118,1280.8941,0.205686,35.739,-2162.0094684561,-2176.7916979691,-2189.832590007,-2006.8923812011
CC1(COC1=N)C#C,2.3103,68.11,-0.2664,0.0151,0.2815,876.2656,0.117301,29.362,-1502.737845403,-1511.06677236,-1519.364323867,-1402.53909081
CC12CC(O1)C2OC=O,4.8731,70.27,-0.257,0.0137,0.2707,1154.603,0.133849,30.849,-1656.7128662781,-1666.58232783,-1676.065243838,-1541.2072846481
CC1CC2C3CC2C13C,0.1847,89.01,-0.2756,0.0909,0.3665,1079.654,0.207459,33.511,-2201.271451568,-2216.6278518161,-2229.668743854,-2045.612824046
c1cncn2c1cnn2,3.4072,73.2,-0.2398,-0.0609,0.1789,907.1892,0.093827,22.536,-1412.626925494,-1420.6113500101,-1427.7222819981,-1321.354486426
CCC1CC=C(C)C1C,0.2618,94.84,-0.2243,0.0345,0.2588,1486.1714,0.228593,39.011,-2360.761021535,-2376.5278126691,-2390.754696717,-2193.5330105801
c1c2cnncc2c[nH]1,7.2816,77.32,-0.216,-0.0434,0.1726,961.3139,0.105661,24.405,-1526.392424667,-1535.057068939,-1542.760996932,-1428.879408594
CCc1c(oc(=O)o1)N,4.591,68.13,-0.2327,0.0177,0.2504,1231.6077,0.123874,31.452,-1611.1563403871,-1619.913855991,-1628.803775994,-1502.332474589
C1CC11OCC2COC12,2.1069,75.06,-0.2375,0.0749,0.3124,1025.4044,0.160738,29.327,-1842.1461683411,-1854.406439183,-1865.074719692,-1712.607602944
COC1C(=O)OC11CC1,3.3994,69.64,-0.2532,-0.0021,0.2511,1171.1127,0.134088,31.385,-1679.3590385791,-1689.017657107,-1698.500573115,-1564.162818886
O=CC12CCN1CC=C2,3.2025,77.29,-0.222,-0.0294,0.1927,1032.3142,0.148324,29.55,-1795.2128877041,-1806.329209639,-1816.405121652,-1672.8549077941
CC12C3CC(CC1=O)N23,2.351,75.34,-0.2427,-0.0205,0.2223,963.0777,0.148609,29.593,-1799.6299235551,-1810.9269680821,-1821.002252586,-1676.6588673521
CC(=O)C1CCC1C#C,2.4393,81.5,-0.242,-0.0135,0.2284,1162.3869,0.156866,34.834,-1899.619717651,-1910.5352367061,-1921.204144724,-1772.177032314
CC1(CC#N)CCO1,5.2603,68.14,-0.2611,0.0274,0.2885,988.4391,0.141261,29.748,-1653.71839333,-1663.628642967,-1673.112186484,-1540.838936865
OC12CCC3(O)C1NC23,2.4271,70.62,-0.235,0.0656,0.3006,961.5872,0.149158,30.46,-1714.0100855591,-1725.4389069761,-1735.514818989,-1590.364457181
COC(CO)(CO)C#C,2.4902,73.53,-0.2519,0.0248,0.2767,1202.4405,0.155722,38.082,-1771.2294937241,-1781.493658437,-1792.162566455,-1643.7836708421
CCOCCOC=N,3.8005,71.04,-0.2534,0.0334,0.2868,1334.4182,0.163657,32.531,-1718.3078947,-1729.185135706,-1739.854671233,-1593.336967314
CC1CC2C3N2C1C3=O,2.8969,74.6,-0.2414,-0.017,0.2244,977.6492,0.14924,29.03,-1797.32382798,-1808.720646438,-1818.795930942,-1674.3389665791
CCC12C3C4C3N1CC24,1.4415,80.88,-0.2141,0.0813,0.2954,1001.4497,0.172346,29.999,-1922.2520847541,-1935.4435789521,-1946.705482975,-1786.1045945691
c1nc2n(n1)C=CC2,3.2853,64.51,-0.2371,-0.0284,0.2087,729.7763,0.099499,21.142,-1371.432842171,-1379.590459171,-1386.702018668,-1282.5079142721
OC1CC1C#CC1CO1,1.597,80.79,-0.2384,0.0187,0.2571,1635.5834,0.133885,32.727,-1688.058195846,-1697.3265037761,-1706.808792275,-1574.527385039
CC1C(N1C)C(F)(F)F,3.0958,62.22,-0.243,0.0792,0.3222,1253.7449,0.130781,33.318,-1578.4028806231,-1587.6799736791,-1597.1628896871,-1463.671645099
CCCn1c(ncn1)C,3.4315,81.12,-0.2475,0.0149,0.2625,1414.587,0.172104,33.189,-1906.777085305,-1918.672773418,-1929.934677441,-1772.318221839
CC1(NC1C(N)=O)C#C,4.3755,77.45,-0.2411,0.0035,0.2446,1268.0326,0.133664,35.735,-1673.602898522,-1682.563727042,-1692.04664305,-1558.880448124
O=C1CC2CC(N1)C=C2,3.5925,75.36,-0.2353,0.0006,0.236,958.4474,0.151736,28.247,-1833.468973889,-1845.1946070631,-1855.270519076,-1710.0925468721
CC1CC=C(C#C)C1C,0.7487,93.96,-0.2234,-0.0143,0.2091,1320.1939,0.181623,36.307,-2087.2147882191,-2099.9776937701,-2111.831966289,-1946.016478093
CC12NC3C1OC=NC23,0.6046,71.19,-0.2316,0.0068,0.2385,898.5618,0.138529,27.513,-1658.793058613,-1669.608176228,-1679.091092236,-1541.721842028
c1c2c(on1)CN=CO2,1.8161,63.99,-0.2405,-0.0259,0.2145,942.6833,0.092167,23.591,-1383.290252235,-1390.972217413,-1398.083149401,-1292.615829244
O=C1CC2C3C4CC13C24,3.103,76.78,-0.2287,-0.0071,0.2216,913.0474,0.137985,26.091,-1747.3722290531,-1758.5864423921,-1768.0693584,-1630.562683721
O=C1NC2CCC=C2N1,3.0452,76.22,-0.214,0.0227,0.2367,1121.1602,0.140122,28.216,-1730.6127186811,-1741.3349649641,-1750.817880972,-1613.74607003
CC1C2OC1(C)C2C#N,2.5679,77.01,-0.2602,0.0146,0.2748,1126.8562,0.14602,32.792,-1775.403683592,-1785.953992409,-1796.029904422,-1653.244624035
CC1OC2CC2C1C,1.4031,73.25,-0.2241,0.0794,0.3035,893.9001,0.177751,30.714,-1883.8428863731,-1896.725018634,-1907.987550166,-1750.253122872
CC(=O)OCC(O)C=O,2.9334,66.42,-0.2793,-0.0459,0.2334,1612.3317,0.132007,34.1,-1660.6686830141,-1669.421178546,-1678.904094554,-1547.290984403
CC1(O)C2CN3CC3C12,1.8391,77.76,-0.2185,0.0744,0.2929,1073.2623,0.171516,32.782,-1895.046432059,-1907.729016458,-1918.990292972,-1758.946005049
C1CC1(C#N)OCC#N,2.4752,70.01,-0.2953,-0.0148,0.2805,1158.6197,0.111295,30.931,-1559.043600464,-1566.908170761,-1575.205094759,-1457.413497842
CN(C)c1cc(n[nH]1)O,3.5215,76.31,-0.1882,0.0511,0.2393,1334.4758,0.147956,33.969,-1708.9918960861,-1719.0665530811,-1729.142465094,-1587.1396884301
CC1=CCC(OC1)C=O,2.9909,78.81,-0.2441,-0.0275,0.2166,1387.4825,0.157856,32.8,-1874.2633339791,-1885.509550277,-1896.178458295,-1746.179961953
CC1C2C3C=CC2N13,1.5551,72.15,-0.2128,-0.0049,0.2079,815.9107,0.143802,25.713,-1650.0537407701,-1661.2434812581,-1670.727024775,-1535.330662863
CC12NC1C(C#C)C2O,2.9776,78.45,-0.2349,0.0472,0.2821,1141.6242,0.146203,33.999,-1753.06561821,-1763.5042304251,-1773.580142438,-1631.0170002371
CC1(CO)C2CC1(C)O2,1.5619,78.48,-0.2335,0.0678,0.3013,1147.8587,0.180363,36.384,-1944.8455462991,-1957.562643693,-1969.417543721,-1803.129541248
CCC(O)(C#N)C1CN1,4.1889,75.56,-0.2545,0.009,0.2635,1221.3326,0.158016,35.757,-1803.827958765,-1814.559617683,-1825.228525701,-1675.66238306
CC1C(C)=CN(C)C1=O,3.1784,83.68,-0.2005,0.0043,0.2047,1246.4482,0.169982,35.269,-1964.3786464511,-1976.045293779,-1987.307197802,-1829.7101949791
C1C2COCC3OCC123,2.4294,74.69,-0.2397,0.068,0.3077,993.3103,0.161479,28.906,-1838.2807129011,-1850.668995579,-1861.337903597,-1708.486751341
CCC1C2N3C1CC23C,1.5825,86.14,-0.2346,0.0873,0.3218,1339.2567,0.194491,34.013,-2075.701253087,-2089.7624747591,-2102.210370792,-1927.1221821031
c1c([nH]nc1O)C#N,2.8889,60.96,-0.2494,-0.0472,0.2022,952.4084,0.074413,23.874,-1199.493493644,-1205.188137819,-1211.113705306,-1124.4804402751
Cc1nc2c(o1)cn[nH]2,1.8244,70.7,-0.2266,-0.0155,0.2111,1060.0776,0.104039,25.879,-1470.407954214,-1478.516625512,-1486.220553505,-1373.415143102
CC1C2CCN2C1C#N,3.4569,78.29,-0.2307,0.0087,0.2394,1044.1219,0.160463,31.337,-1845.9827583671,-1857.6607008571,-1868.329608875,-1717.3114104081
c1cnc-2cnonc12,1.6331,72.23,-0.2586,-0.1111,0.1475,904.9109,0.079605,22.969,-1293.528854839,-1300.549425531,-1307.067361514,-1209.053593259
CC1CC(=O)C1CC=O,4.1075,76.8,-0.2464,-0.0305,0.2159,1373.0566,0.15649,33.924,-1874.6912951171,-1885.5980290461,-1896.2663095551,-1747.4563152591
CC1=CCOCC1=O,3.0065,68.45,-0.2345,-0.0526,0.182,913.6645,0.130467,27.675,-1604.2851168371,-1613.7730529171,-1622.663600429,-1497.283537175
c1c(c(no1)O)N2CC2,2.0575,67.78,-0.248,-0.0022,0.2457,1072.0991,0.113339,28.149,-1483.387977879,-1492.049484606,-1500.346408604,-1380.322134665
CC1(CCOC1)C1CC1,1.3896,84.5,-0.2431,0.0826,0.3257,1235.6414,0.206664,35.073,-2158.83176288,-2173.538691313,-2186.579583351,-2004.5034544381
c1c(con1)C(=O)CO,4.2456,65.06,-0.2633,-0.0577,0.2056,1314.2314,0.09999,28.447,-1445.3797577491,-1452.683335,-1460.387262993,-1349.973289389
c1c2c(ncn1)OCC2,3.9627,72.86,-0.2472,-0.0302,0.217,993.1197,0.117087,24.538,-1607.8023047821,-1617.029824627,-1625.326748625,-1504.758424383
CN1CC1C1CCC1,1.2559,79.64,-0.2194,0.0824,0.3018,1156.5337,0.189191,31.395,-1924.932175693,-1938.3552207121,-1950.210748249,-1785.489635749
c1c(nc([nH]1)CO)CO,1.871,72.02,-0.2045,0.0387,0.2432,1493.0278,0.136251,32.586,-1655.2946959381,-1664.5586113051,-1674.0415273131,-1540.715945101
O=CC12CC3C1N3C2=O,3.7793,66.42,-0.2571,-0.0461,0.211,944.752,0.100164,26.609,-1473.7776775441,-1481.6993511601,-1489.403279153,-1377.5648601191
CC(C=O)(C=O)NC,1.8094,65.51,-0.2335,-0.0586,0.1748,971.6288,0.13838,32.749,-1601.3088416501,-1610.4535303071,-1619.937073824,-1488.897506899
OC12CC3C4OC1C4C23,0.3585,69.65,-0.2313,0.0616,0.2928,836.2864,0.137277,27.04,-1686.1292331801,-1697.2926182901,-1706.775534298,-1568.9205921241
CN1C2C(=O)C1C2(C)O,4.6149,74.18,-0.2233,0.0113,0.2346,1077.9258,0.144078,34.471,-1698.4786103001,-1708.691319275,-1718.767231288,-1576.529138749
NC1=CC(=N)ON=C1N,5.465,76.03,-0.2094,-0.0469,0.1625,1123.4499,0.11445,30.696,-1460.122454195,-1468.537349885,-1476.834273883,-1356.52385584
NCC1=NC(=N)NC=N1,2.6605,74.85,-0.2362,-0.0527,0.1835,1197.1581,0.127744,29.64,-1556.464538474,-1565.589774352,-1574.479694355,-1446.881386786
COC1OC(C)C(C)=C1,1.1688,81.97,-0.2458,0.0157,0.2615,1320.5999,0.180706,35.827,-1995.6198095251,-2008.102846062,-2019.95774609,-1854.619164734
CC1COC2(CC2)C1,1.5368,75.26,-0.2218,0.0872,0.309,1046.428,0.177452,30.602,-1886.785903583,-1899.56386935,-1910.826400882,-1754.06963261
CC1OC2CC=C(C)C12,1.6998,84.08,-0.2328,0.0246,0.2574,1111.5386,0.183006,33.068,-2045.2984420371,-2058.6330082871,-2070.487280806,-1903.279977648
CC1C=CCC1OC=O,3.986,78.26,-0.2521,0.0093,0.2614,1282.5771,0.158692,32.298,-1885.5741837041,-1896.9107612981,-1907.579041807,-1757.7349126791
Cc1ncc(o1)OC=O,2.4986,67.06,-0.2469,-0.0231,0.2238,1379.8833,0.09985,28.189,-1482.7573313341,-1490.060281076,-1497.7642090691,-1387.424281527
CC1CC1(C=O)C1CN1,1.264,80.85,-0.2411,-0.0323,0.2088,1241.8227,0.169961,34.397,-1906.8235209711,-1918.8491034471,-1930.11100747,-1771.7929968061
C1CN1C1C2CC1OC2,1.7378,79.48,-0.2309,0.0886,0.3196,1174.8051,0.172911,29.691,-1886.427595944,-1899.569516931,-1910.831420954,-1750.270693124
CC(C)Cc1ncno1,2.1409,76.98,-0.2823,-0.0205,0.2617,1392.6408,0.159168,32.254,-1826.069387761,-1837.2986613161,-1847.966941825,-1698.449744886
OC1CC2C3CC1C23,1.3733,69.67,-0.2478,0.0757,0.3236,791.6082,0.156398,26.671,-1748.278352049,-1760.222985864,-1770.298897877,-1627.1239344011
Cc1cn(cc1C#N)C,6.514,84.3,-0.227,-0.0025,0.2245,1285.0735,0.136561,32.07,-1781.637985507,-1791.031167728,-1800.514083736,-1667.1659112
c1c(c2c([nH]1)CCN2)O,2.4162,75.48,-0.1756,0.0499,0.2255,1093.9144,0.139279,30.242,-1698.156070674,-1708.39952759,-1717.882443598,-1581.697930382
CC(=N)OCC1(C)CN1,1.1105,80.63,-0.2465,0.0257,0.2721,1538.4095,0.181122,36.664,-1931.7889665361,-1944.091280481,-1955.946180509,-1790.979084481
O=CC1OCCOC1=O,3.6196,62.89,-0.2635,-0.0389,0.2246,1071.7517,0.111859,28.318,-1526.4928261071,-1534.843715879,-1543.140012368,-1424.154265824
C#Cc1c(=O)cc[nH]n1,5.0357,78.63,-0.2309,-0.0569,0.174,1060.038,0.090186,27.939,-1433.453949204,-1440.37788351,-1447.488815498,-1343.7364774381
c1cc2n(c1)CC2,2.0543,64.43,-0.196,0.0558,0.2518,623.248,0.116366,21.109,-1427.433000349,-1436.3837887251,-1444.088344227,-1334.976451798
C#CC1CC2C3OC1C23,2.1176,76.37,-0.2309,0.0527,0.2836,1016.829,0.136782,28.726,-1742.365334742,-1753.0298501971,-1762.512138696,-1626.2071437521
O=CC12CCN1C1CC21,3.0783,75.29,-0.2264,-0.0296,0.1967,1014.471,0.147918,29.449,-1759.0639767411,-1770.3729439391,-1780.448228443,-1636.281800747
OC(C=O)(C#N)C1CN1,1.7443,66.49,-0.2708,-0.0757,0.1951,1093.5904,0.111068,31.267,-1500.0514793741,-1507.912284617,-1516.209208615,-1397.861011215
OC12C=CC3OC1CC23,0.8906,71.27,-0.2324,0.0029,0.2353,850.9606,0.137654,27.953,-1717.286310048,-1728.2997205071,-1737.782636515,-1600.1692853061
c1(=O)c(nonn1)F,0.8374,46.19,-0.2891,-0.1306,0.1584,720.7683,0.033974,21.297,-807.95548804,-811.254930362,-815.401509834,-752.626764492
O=CC1CCC11CO1,1.1688,65.58,-0.2521,-0.0287,0.2234,914.0884,0.129124,27.434,-1570.3080145231,-1579.780262878,-1588.67081039,-1463.714315711
COCCOCCCO,1.2468,81.46,-0.2505,0.0773,0.3278,2896.6356,0.202475,39.356,-2041.5879813201,-2054.564239931,-2067.605131969,-1889.717625631
CC(C)OCC(=O)C=O,1.3584,73.74,-0.2438,-0.0981,0.1457,1564.0838,0.15431,36.286,-1816.9679972251,-1827.272322514,-1837.941230532,-1690.2143167701
CC(=O)C12CC(O)C1O2,1.6873,69.57,-0.256,-0.0338,0.2222,1219.8845,0.133374,32.274,-1672.8323174701,-1682.419399972,-1691.90231598,-1557.713281384
CC1C2CC=CC1C=C2,0.1587,86.02,-0.2225,0.0111,0.2336,966.3579,0.18564,31.241,-2101.890341202,-2115.9151673521,-2127.77006738,-1959.032269771
OCCC1(CC=O)CN1,4.5099,75.88,-0.238,-0.0188,0.2192,1523.3669,0.168784,35.795,-1856.5424798191,-1867.9587510561,-1879.220655079,-1722.839137189
C1C2OC3CCCN1C23,1.0713,77.3,-0.2022,0.0628,0.265,962.4563,0.174515,28.361,-1901.887535177,-1915.332543011,-1926.594447034,-1765.370442191
O=C1CCC2(CN2)CN1,4.04,75.92,-0.2371,0.0328,0.2698,1174.9634,0.162292,30.991,-1828.4796498301,-1840.3627877631,-1851.031695781,-1699.1155319351
NC1=CC=C(N)C(=N)O1,2.9782,82.73,-0.1659,-0.0145,0.1513,1145.26,0.126107,32.112,-1602.85251379,-1611.947629236,-1620.837549239,-1492.966275255
CC12CC(=O)CC1CO2,3.3152,74.47,-0.2393,-0.0186,0.2207,1077.6341,0.158829,31.551,-1877.0475914121,-1888.79581491,-1899.464722928,-1748.230033856
CC(O)C12CN1CC2O,2.3998,74.57,-0.2344,0.054,0.2883,1142.2135,0.169629,35.423,-1842.2277445111,-1854.097704755,-1865.358981269,-1707.2041229451
CC1(O)CC2(CN2)C=C1,1.3304,81.92,-0.2315,0.0097,0.2412,1201.8775,0.170433,34.58,-1916.8837452591,-1929.134603466,-1940.396507489,-1781.50432609
CC1C(=O)C2CC12CO,3.0209,76.31,-0.2386,-0.0126,0.226,1204.0161,0.157964,33.95,-1855.2667540221,-1866.415706425,-1877.083986934,-1727.085490592
c1c2c([nH]n1)COCO2,2.7863,66.5,-0.2165,0.015,0.2315,989.6951,0.116798,25.64,-1516.8586804301,-1526.058589879,-1534.355513877,-1412.933777395
Cc1c(c(oc1N)C)O,0.9966,77.34,-0.1866,0.0316,0.2182,1228.7391,0.145396,36.054,-1772.6250737401,-1782.112382311,-1792.188294324,-1652.046709354
CC1=CC2COC2C1=O,4.2451,75.57,-0.2323,-0.0524,0.1799,1069.1854,0.136407,29.267,-1746.392059995,-1756.5363704891,-1766.019286497,-1630.823099956
COCC(O)(C#C)C#N,4.7391,72.1,-0.2891,-0.0062,0.2829,1277.3736,0.12039,35.222,-1592.503635362,-1600.4284465231,-1609.318366526,-1484.865134065
CC12CCCN1C2CO,2.5271,81.74,-0.2187,0.0691,0.2877,1228.4954,0.194585,35.4,-2038.4334935771,-2052.1226024121,-2064.569870936,-1890.4066305131
C1N2C=NCC3OCC123,2.4719,72.54,-0.2363,0.0025,0.2388,941.0427,0.138458,27.158,-1661.216498371,-1672.025968405,-1681.508884413,-1544.314081707
OCC1C(O)C=CC1=O,5.3252,70.78,-0.2513,-0.0628,0.1884,1126.964,0.135992,31.67,-1698.9511245771,-1708.689436748,-1718.171725247,-1583.768710082
CC12CCC1CC=C2,0.1237,79.38,-0.2342,0.028,0.2622,863.8303,0.17877,29.372,-1946.4739321541,-1959.6898992031,-1970.952430735,-1812.6858758091
C1CC1C1CC11CCC1,0.1087,91.03,-0.2391,0.0927,0.3318,1409.4863,0.206268,34.681,-2191.3781446741,-2206.2080648711,-2219.248956909,-2037.1671804151
CC12CC1OC2C#C,2.0096,70.5,-0.2351,0.0202,0.2553,898.2057,0.12854,29.294,-1588.0803244211,-1597.4615839711,-1606.352131483,-1481.239387063
COC=NC1C2COC12,1.6928,75.6,-0.2185,0.0202,0.2387,1353.5938,0.146444,31.311,-1708.9893860501,-1719.460001224,-1729.5359132371,-1587.531254046
COC1(C)CC2CC2O1,0.5582,77.57,-0.2375,0.0898,0.3273,1094.9663,0.181872,34.374,-1982.6498260041,-1995.7942570271,-2007.649157055,-1840.4732293471
C1OC2C1C1OCCC21,1.3815,72.81,-0.2418,0.0673,0.3091,916.375,0.162364,27.631,-1840.014520268,-1852.6036058261,-1863.272513844,-1710.099449471
c1c2c([nH]c1O)nc[nH]2,3.22,70.57,-0.1688,0.0358,0.2046,1056.2629,0.10405,28.024,-1479.890242713,-1487.7843059331,-1495.488233926,-1382.7932651071
OCC1C(CO)N1C=O,2.3861,70.92,-0.2655,-0.0149,0.2505,1401.668,0.145764,34.394,-1685.2720558861,-1695.046763579,-1705.122675592,-1564.3975072521
Cc1cc(cn1C)C#N,7.0646,84.76,-0.222,-0.0001,0.2218,1331.6856,0.136796,31.896,-1782.023903542,-1791.565805396,-1801.048721404,-1667.0178190761
CC1C2OC2CC1(C)C,1.7406,83.87,-0.2525,0.0775,0.33,1115.8272,0.205625,36.293,-2167.960136303,-2182.74613087,-2195.787022908,-2012.50293917
CC12CC1(O)C1(CC1)C2,1.0515,83.89,-0.2292,0.0734,0.3026,1144.2091,0.181152,35.595,-2012.852461683,-2025.8293478031,-2037.684247831,-1870.9990321611
O=C1NC2CC3CN1C23,4.5592,70.49,-0.2333,0.0315,0.2649,888.525,0.140094,26.277,-1693.0217920361,-1704.1186611921,-1713.600949691,-1575.786795602
CCC1=CNC(=O)C1C,3.3084,82.16,-0.2069,0.0029,0.2099,1303.5756,0.170717,34.947,-1964.145840612,-1975.975012771,-1987.236916794,-1829.530099896
CC12CCC1CC2=NO,0.8646,83.04,-0.2374,0.0097,0.247,1197.3513,0.169862,34.211,-1888.9614772861,-1901.1069139811,-1912.368818004,-1753.9748787511
CC1CCC(=O)C=CN1,2.872,81.84,-0.237,-0.0522,0.1847,1215.8447,0.172232,33.163,-1937.956124988,-1950.3375050671,-1961.59940909,-1802.5974136161
CC12CN(CC1O2)C=O,4.6073,73.39,-0.2445,0.0261,0.2706,1211.5971,0.147698,30.92,-1764.545895365,-1775.317714859,-1785.393626872,-1642.34165516
OCC12CC1(O)CC=C2,2.3944,75.97,-0.2227,0.0156,0.2383,1068.2679,0.159348,33.174,-1853.886861731,-1865.574844365,-1876.243752383,-1724.6582857801
Cc1nc2n(n1)nno2,1.5923,63.37,-0.2864,-0.0803,0.2061,992.8048,0.078367,24.132,-1196.699196067,-1203.216504541,-1209.734440524,-1112.299863076
CC1OCC1=O,0.9705,46.89,-0.2575,-0.0323,0.2252,525.6219,0.094977,20.774,-1159.186080538,-1166.091189574,-1172.611008084,-1082.348858506
CC1C2CC(C2)C1CO,1.2704,84.77,-0.2605,0.0755,0.336,1192.9257,0.207854,34.532,-2155.1307147981,-2170.1714780191,-2183.212370057,-1999.6967354981
O=C1C2C3CC1C1C3N21,3.5017,69.56,-0.2371,-0.0236,0.2135,812.1681,0.12782,24.388,-1660.5858518261,-1671.214599268,-1680.104519271,-1549.8618887761
OC(CCC#C)C#N,2.7374,67.91,-0.2723,0.0054,0.2777,1343.0857,0.116552,31.253,-1509.3599478801,-1517.1059189761,-1525.403470483,-1410.3120447931
C1C2CC3(CCC3)CN12,1.5703,84.47,-0.2232,0.0836,0.3067,1139.7599,0.196914,31.623,-2085.8505836531,-2100.5531195231,-2113.001015556,-1936.6050981111
O=CNC1C=CC2CC12,3.7861,79.09,-0.2345,0.0047,0.2392,1249.8645,0.149282,30.15,-1813.4382591,-1824.447276996,-1834.523189009,-1691.653194907
COCC1(CCC1)C=O,3.2022,79.94,-0.2391,-0.018,0.2211,1366.4011,0.180486,35.318,-1978.8672017521,-1991.265524574,-2003.120424602,-1838.396174557
CCC12CC1C(O2)C=O,3.08,76.65,-0.24,-0.029,0.211,1231.3315,0.156861,32.971,-1841.7615053241,-1852.9851312981,-1863.654039316,-1713.8180678051
OC1CN2C(CC#N)C12,5.8872,72.05,-0.2531,0.0313,0.2844,1180.3823,0.13638,30.924,-1661.717878062,-1671.607419902,-1681.09033591,-1546.261242134
Cc1c(n(nn1)C=O)C,5.9014,75.25,-0.2594,-0.0651,0.1943,1202.6681,0.123214,30.76,-1593.493844564,-1602.174176561,-1611.064096564,-1484.739004756
CC12CC3C(CCO1)C23,1.1857,81.07,-0.237,0.0878,0.3247,1002.8492,0.184782,31.421,-2027.0410676821,-2041.0000053871,-2052.854905415,-1884.0625145231
Cn1ccc(nc1=O)O,4.3403,71.73,-0.2335,-0.0379,0.1956,1106.9527,0.114516,28.671,-1567.361232259,-1575.867744263,-1584.164668261,-1464.301664135
CC(=O)c1c[nH]cn1,4.6217,65.41,-0.236,-0.0287,0.2072,932.5311,0.108476,25.771,-1455.503987955,-1463.44511435,-1471.149669852,-1361.491217084
CN1CC11C2OC2C1=O,3.8944,70.87,-0.2329,-0.035,0.1979,1039.2217,0.122383,29.785,-1579.8894494441,-1589.085593839,-1597.975513842,-1470.608757094
CCC12COC1COC2,1.7649,77.15,-0.2501,0.0669,0.317,1156.4005,0.183526,32.365,-1977.7979264161,-1991.096724653,-2002.951624681,-1835.840957909
CCc1c(nno1)C,4.1537,67.56,-0.255,-0.0294,0.2257,979.7595,0.129428,28.555,-1538.6200650411,-1547.7114154331,-1556.601962945,-1432.250386942
C#CC1OC2CCC1O2,1.6706,72.1,-0.2514,0.0285,0.2799,986.1777,0.137414,28.705,-1719.0232549601,-1729.6181169161,-1739.101032924,-1602.735169607
CCC#CC(O)C(C)O,3.0994,84.64,-0.2488,0.0289,0.2777,1840.187,0.17947,39.673,-1973.3965782901,-1985.034360204,-1996.889260232,-1834.3493690161
OCC1OCC(=C1)C#N,1.7143,74.97,-0.2592,-0.0593,0.1999,1397.6377,0.124536,30.323,-1632.4822337521,-1641.3828214081,-1650.272741411,-1523.979652562
CC1(C=O)C2C3C1CN23,2.7414,74.54,-0.2399,-0.0274,0.2126,978.6208,0.147018,30.207,-1760.6289841871,-1771.734638469,-1781.810550482,-1637.9390520161
CC12NC(=O)C1C2CO,3.5478,72.55,-0.245,0.0034,0.2484,1168.7895,0.146977,33.097,-1744.827680058,-1755.270057327,-1765.345341831,-1622.899543813
CC12C3C4C3N1C4C2=O,3.1032,71.2,-0.2354,-0.0255,0.2098,879.2395,0.124557,27.375,-1627.5594256471,-1637.4564975951,-1646.346417598,-1517.575295708
CC1N2C(CC12C)C=O,3.0272,80.09,-0.2366,-0.0232,0.2133,1231.1643,0.16885,34.457,-1908.906850851,-1920.8420720311,-1932.103976054,-1774.077757075
COC(C#N)(C#N)C#N,3.5093,64.19,-0.3438,-0.0765,0.2673,1050.0694,0.074774,30.739,-1315.454646808,-1320.368042278,-1326.885978261,-1233.529581804
CC1C2OC1C(O)C2C,1.821,77.42,-0.2417,0.06,0.3017,1114.7738,0.182562,34.396,-1974.4896989681,-1987.630992446,-1999.485892474,-1832.209563326
COC(=O)C(O)C1CO1,2.8121,65.42,-0.2626,0.0001,0.2627,1270.6982,0.133593,32.883,-1635.1623246911,-1644.311405911,-1653.794321919,-1520.665150024
CC1(C#N)C2C3OC1C23,3.205,71.43,-0.2552,0.0296,0.2849,962.3378,0.124097,28.848,-1640.8281034521,-1650.4145584451,-1659.304478448,-1531.164630612
CC1C2C=C3CCC3C12,0.4407,88.15,-0.2152,0.0192,0.2344,1045.8495,0.184801,31.468,-2070.071869848,-2083.9536239461,-2095.808523974,-1927.537593061
CN1CC(C1)(CC=O)O,3.2438,76.5,-0.2101,-0.0379,0.1723,1341.0383,0.168249,35.015,-1863.580620763,-1875.397870251,-1886.659146765,-1728.736466771
CNC(C#N)C(O)C#C,4.1507,75.12,-0.2552,0.0144,0.2696,1301.3887,0.133591,35.906,-1660.347398406,-1669.0239653491,-1678.506881357,-1546.316462926
c1cc(c(c(c1)O)N)O,2.8389,75.17,-0.2078,0.0103,0.2182,1090.3183,0.126067,31.185,-1668.833202613,-1677.97161618,-1686.861536183,-1559.657931775
OC12CCC1=CCC2,1.5827,74.12,-0.2288,0.0163,0.2451,836.9001,0.154708,28.67,-1751.4246821751,-1762.9225295821,-1772.999069104,-1630.7126583721
CC(=O)C(C#C)C1CC1,2.1543,81.89,-0.2419,-0.0186,0.2234,1305.8651,0.155669,36.08,-1894.716989834,-1905.302439155,-1915.970719664,-1767.980252122
CC1CNC2=C1N=NN2,5.0609,74.65,-0.2033,0.0142,0.2175,1068.2289,0.139399,28.835,-1634.802762034,-1645.212508835,-1654.695424843,-1518.008904427
COC1CC(O)C2CC12,2.1805,78.58,-0.2424,0.0725,0.3149,1288.3792,0.182852,34.14,-1976.6583700721,-1989.703027164,-2001.557299683,-1834.939227476
c1c(non1)N(=O)=O,2.0828,48.13,-0.3254,-0.1226,0.2028,800.8618,0.048319,19.982,-861.305675711,-865.6304677389,-870.3700432159,-799.271390989
Cc1c(nc([nH]1)O)NC,1.8368,77.21,-0.1626,0.0612,0.2238,1290.4417,0.147872,34.62,-1729.062143942,-1738.997493939,-1749.073405952,-1607.440859598
Cc1ccnc(c1)OC,1.0696,83.87,-0.2248,-0.0105,0.2143,1313.0566,0.148573,31.339,-1846.0304490511,-1856.638488696,-1866.7137732,-1724.29433056
OC1C2OC3C2C13C#C,1.9599,72.15,-0.2353,0.0265,0.2618,991.3566,0.111665,29.158,-1546.228611666,-1554.976087126,-1563.273011124,-1443.265679928
CN1C2C3NC3(CO)C12,1.7589,74.48,-0.2349,0.0666,0.3015,1099.3151,0.160075,31.808,-1757.160741944,-1768.919005586,-1779.587286095,-1627.738265712
COC1(C)CC=CC1O,2.5653,79.07,-0.2427,0.021,0.2637,1125.6703,0.181477,35.99,-1987.2049138351,-2000.0268052321,-2011.881077751,-1845.3251289351
OCC1(CN=CO1)C=O,1.8359,65.38,-0.2595,-0.0534,0.2062,1057.5605,0.123817,30.039,-1583.246622594,-1592.26643696,-1601.156356963,-1474.10649226
CC(C)CC1(COC1)O,0.8233,81.55,-0.2504,0.0578,0.3082,1431.7794,0.203569,38.372,-2101.5339160901,-2115.5060314841,-2128.5469235221,-1947.5476000531
CCC1NC(=O)C1OC,2.8466,77.16,-0.2306,0.0261,0.2566,1370.6112,0.169387,35.397,-1883.758800167,-1895.2491174661,-1906.511021489,-1749.544665211
CC1C2OC3CN1C23,0.4991,66.69,-0.2103,0.0692,0.2794,729.5967,0.143782,25.28,-1604.4752520641,-1615.666875079,-1625.149791087,-1489.558273876
CCC(=O)C1CN1,2.4043,61.98,-0.2556,-0.0214,0.2342,897.8985,0.136271,26.782,-1500.4279847741,-1509.8399922651,-1518.731167286,-1396.047510205
CC(O)C1=NC(O)=NO1,2.5588,62.95,-0.2678,-0.0241,0.2437,1251.3825,0.111933,30.599,-1465.4625557851,-1473.4639230441,-1481.7608470421,-1363.1585084971
CNc1cc(co1)OC,1.0215,77.64,-0.1736,0.0495,0.2231,1496.5221,0.147169,33.385,-1753.22877055,-1763.405084003,-1773.480996016,-1631.739890605
[O-]C(=O)C[NH+]1CC=CC1,5.3527,73.55,-0.2356,0.0022,0.2379,1334.7665,0.148441,30.42,-1769.677036458,-1780.494664109,-1790.569948613,-1647.75705783
OC1=CN=C(F)C(=N)O1,4.2596,64.06,-0.2229,-0.061,0.1619,1049.0233,0.07676,27.131,-1271.230322524,-1277.345397729,-1283.862706203,-1187.744015128
C1C2CCC3OC2OC13,2.1207,71.45,-0.2511,0.0841,0.3353,841.3244,0.164899,25.922,-1869.9856051261,-1883.2379676971,-1893.9068757151,-1739.143076027
CCC1N2C3CC=C1C23,0.7779,85.51,-0.2067,-0.0324,0.1743,1117.2629,0.1712,31.355,-1904.172295446,-1916.98979428,-1928.251698303,-1768.479749286
OC1C2C3C1OC23C#N,4.7998,66.77,-0.2556,-0.0109,0.2447,1064.6235,0.100645,27.517,-1454.0374994221,-1461.990548488,-1469.6944764811,-1357.4475490881
O=CNCC12CCC1N2,2.5344,76.62,-0.247,0.0304,0.2774,1326.9476,0.160477,31.825,-1805.074819148,-1816.503640565,-1827.172548583,-1677.098123652
CC(O)C1=NCCO1,3.0884,65.54,-0.2545,0.0193,0.2738,1005.4352,0.142455,29.154,-1613.4015675891,-1623.350095275,-1632.833638792,-1500.247262182
C#CCc1cc([nH]c1)N,2.0646,81.42,-0.1859,0.0494,0.2352,1408.4475,0.136127,33.753,-1738.063133038,-1747.472630493,-1756.955546501,-1623.498814908
CCCC(NC=O)C#N,3.8573,78.11,-0.2738,0.0018,0.2756,1527.4913,0.158005,35.504,-1842.72410413,-1853.130085877,-1863.7989938951,-1715.928380572
CC1OC(=N)CC1CO,3.619,76.47,-0.2516,0.0341,0.2857,1247.0155,0.171268,34.282,-1889.902740786,-1901.931460807,-1913.19336483,-1754.731027096
OC1CN2C3COC3C12,2.2161,69.89,-0.221,0.0377,0.2587,915.0762,0.149984,27.859,-1695.938453868,-1707.691697438,-1717.7676094511,-1572.2834128551
CC1(O)C2C3CCC2C13,1.3111,82.26,-0.2523,0.0788,0.3311,1105.894,0.183747,32.474,-2019.2844289331,-2033.023110979,-2044.878011007,-1876.516091289
CC1NC1C(C)(N)C#N,3.8599,79.37,-0.2598,0.0344,0.2942,1182.2608,0.170275,37.162,-1868.876796723,-1880.3376210991,-1891.599525122,-1734.1223765181
CCC1(O)C=CCC1=O,3.1583,77.12,-0.2334,-0.027,0.2063,1145.9137,0.157577,34.491,-1880.3024805951,-1891.371111846,-1902.040019864,-1752.314489937
CC1(C2(CC2)CO1)C,1.6414,74.47,-0.2378,0.0822,0.32,915.3005,0.175397,32.552,-1874.230703511,-1886.68110958,-1897.943641112,-1741.088353927
CC12NC1C(O)C1CC21,2.752,77.26,-0.2303,0.0682,0.2986,1053.2302,0.17248,32.518,-1907.490563038,-1920.2766864221,-1931.538590445,-1771.257731629
O=CC#CC12CN(C1)C2,2.2501,83.67,-0.2545,-0.0705,0.184,1629.284,0.124275,28.919,-1608.4116160211,-1617.531831827,-1626.421124321,-1500.9023815781
OC12CC1N(C=N)C2=N,3.7238,74.31,-0.23,-0.0109,0.2191,1112.2949,0.124122,31.01,-1553.013866483,-1562.017993124,-1570.907285618,-1443.5857095181
CCC1C(O)C1(O)C#N,4.6963,74.29,-0.2568,0.0103,0.2671,1291.7127,0.145394,35.632,-1743.9636001651,-1753.818001501,-1763.893913514,-1622.604614583
CC#CC(C=O)N(C)C,2.2774,85.77,-0.202,-0.026,0.176,1526.8022,0.166523,38.159,-1903.2674274681,-1913.9752410441,-1925.237145067,-1770.912601679
CC1C(OC1C#N)C#N,2.7261,70.72,-0.3105,-0.0399,0.2706,1246.6995,0.111882,30.301,-1564.4037823421,-1572.290315454,-1580.587239452,-1462.825135458
CC1(C)OC11CN2CC12,2.6569,78.98,-0.2319,0.0731,0.3051,1155.9003,0.169015,33.981,-1889.6027914841,-1901.834196912,-1913.096100935,-1754.1386586
CNc1cncnc1O,3.1609,76.45,-0.2063,-0.0144,0.192,1142.3994,0.126822,29.859,-1616.18080495,-1625.4033047231,-1634.293224726,-1506.462738827
C#CCCC1(CN1)C#C,1.3769,84.6,-0.2484,0.0369,0.2853,1485.2215,0.14491,35.651,-1791.2520508961,-1801.2212863791,-1811.297198392,-1670.4854338101
CC1(C)COC1(C)C=O,3.5924,78.5,-0.2369,-0.026,0.2109,1121.3145,0.178896,37.259,-1985.5376224221,-1997.902059758,-2009.756332277,-1844.309191864
C1C2CC3CC=CC2C13,0.1464,86.05,-0.2308,0.0226,0.2534,947.6805,0.187881,28.321,-2096.699586754,-2111.3732572101,-2123.228157238,-1953.267972097
C#CCC12CC3C1N3C2,1.5652,79.83,-0.2364,0.0452,0.2815,1140.7525,0.147564,30.569,-1787.1638297611,-1798.3021145111,-1808.378026524,-1664.9206839981
C#CC1(CCO1)C1CN1,2.7658,77.37,-0.2433,0.0172,0.2605,1101.7571,0.146904,32.361,-1745.6428142491,-1756.2063007551,-1766.281585259,-1623.8728102721
CCOc1ccn[nH]1,3.3964,67.6,-0.2106,0.0423,0.2529,1135.2702,0.131745,27.721,-1546.4607899961,-1555.826361821,-1564.716909333,-1439.654365633
OCC12CC(COC1)O2,2.0729,70.38,-0.2367,0.0686,0.3053,1069.1062,0.160554,30.853,-1794.9794543561,-1806.9297357521,-1817.598016261,-1665.5111699671
c1cnc(c(n1)F)F,2.0479,51.48,-0.2742,-0.0633,0.2109,750.0746,0.060982,20.682,-1106.673617382,-1112.047604458,-1117.38017594,-1038.136456893
CC(=N)NC(=O)CO,4.2004,64.0,-0.2606,-0.0245,0.2361,1229.2214,0.129471,30.948,-1513.254268734,-1521.905735317,-1530.796282829,-1407.000052291
CC12CC3(COCC13)O2,1.7221,75.74,-0.2398,0.0712,0.311,1051.1982,0.159247,30.743,-1803.833606346,-1815.8761315651,-1826.5450395831,-1674.3590468671
C#CC1(COCO1)C#C,1.1608,73.04,-0.2641,0.0034,0.2675,1064.9712,0.110064,31.558,-1555.6067336711,-1563.559782737,-1571.856079226,-1453.910742604
CCC12CC1C=C(C)C2,0.2753,91.94,-0.214,0.0291,0.2431,1374.9005,0.20571,36.143,-2225.5234194001,-2240.1437515911,-2253.184643629,-2070.9315571781
OCC1NC1CC=O,1.9496,65.98,-0.2463,-0.0257,0.2206,1349.3347,0.141003,30.325,-1582.321674328,-1591.932602172,-1601.416145689,-1470.138125344
CCC1C2C=CC1C2C,0.2473,90.12,-0.2206,0.0173,0.2379,1251.4449,0.206431,35.101,-2198.2424656251,-2213.1483144111,-2226.189206449,-2043.35128161
CNC1(CC1)C(F)(F)F,1.366,61.2,-0.2349,0.0936,0.3285,1064.6621,0.131833,33.187,-1581.8428849611,-1591.313878298,-1600.7967943061,-1466.7018860601
O=CC12OC3C4C3C1C24,2.9828,67.99,-0.2441,-0.0313,0.2128,916.4422,0.112722,25.78,-1578.9532060161,-1588.2309265811,-1596.527850579,-1475.598708662
CC1CC11OCOC1C,1.2864,78.38,-0.2428,0.0819,0.3247,1152.5744,0.181716,34.425,-1982.0775377961,-1994.975357782,-2006.8302578101,-1840.612536345
OC12CCC3C1C=CC23,1.5778,78.52,-0.2122,0.0194,0.2317,922.5219,0.161495,29.661,-1900.945016659,-1913.460683664,-1924.129591682,-1770.9671949621
CCN=C(C#N)OCC,3.3908,82.11,-0.275,-0.0457,0.2293,1612.6112,0.156983,35.897,-1826.7075644141,-1837.023812374,-1847.692720392,-1699.905565766
COCC1CC1CO,2.2075,73.14,-0.2501,0.0761,0.3262,1469.3149,0.175372,33.512,-1813.5160702161,-1825.2555085881,-1836.51804012,-1681.828914003
CC1CCC2=C1ON=C2,3.4676,77.77,-0.2379,-0.0052,0.2327,1100.9312,0.150118,28.93,-1806.0072975221,-1817.2980669591,-1827.373351463,-1683.2602620321
OC12CC1C(=O)C1NC21,3.1811,68.61,-0.2298,-0.0263,0.2035,976.9029,0.124924,29.236,-1607.0116434421,-1616.677164569,-1625.567084572,-1496.957232495
N#CC1CC2=CN=CN12,3.3962,73.27,-0.237,-0.0124,0.2246,1078.871,0.103746,25.618,-1506.5876131181,-1514.674321601,-1522.378249594,-1410.160815124
O=CCC(OC=O)C#C,3.4396,69.91,-0.2638,-0.0418,0.222,1467.6901,0.107744,32.762,-1550.6820430391,-1557.8287430401,-1566.1250395291,-1450.760019915
CC1=CC2CC(C2)C1=O,3.2085,81.82,-0.235,-0.0439,0.1911,1053.213,0.161086,30.476,-1930.6638428991,-1942.7126432081,-1953.381551226,-1801.4948803031
CC1C2COC(=O)C12O,3.2967,68.06,-0.255,0.0004,0.2553,990.4035,0.135742,31.226,-1704.4888915021,-1714.4135738461,-1723.8964898541,-1588.517698194
CC1C2OCC2=CC1O,2.5142,77.13,-0.2408,0.0038,0.2447,1089.0572,0.159287,32.19,-1835.7876196441,-1847.43669672,-1858.104977229,-1706.7617291
CC12OC3C=CC1(O)C23,2.1811,72.9,-0.2207,-0.0015,0.2192,931.3229,0.135098,30.608,-1707.4300261851,-1717.831615369,-1727.314531377,-1590.9116450291
C(C1CO1)C1CCC1,1.6712,75.37,-0.2614,0.0923,0.3537,1228.8068,0.177348,29.96,-1867.967536182,-1880.657650689,-1891.920182221,-1735.395592279
OCCC1(O)CC=CC1,2.1343,79.1,-0.2493,0.0169,0.2661,1418.1578,0.181857,35.908,-1990.7227292891,-2003.4655545521,-2015.32045458,-1849.3662868951
C1C2C3CC1C=CCC23,0.2626,85.8,-0.2267,0.0304,0.2571,960.0471,0.187755,29.1,-2099.1970725741,-2113.6109543041,-2125.465854332,-1956.1011752321
CN1C(=N)ON=NC1=N,0.5462,69.89,-0.2598,-0.0965,0.1633,1003.908,0.100472,28.934,-1329.467550287,-1336.76987252,-1344.473800513,-1233.542759493
OC1C2C3C1C(C=O)N23,1.4199,67.48,-0.2474,-0.0349,0.2125,1006.8209,0.123537,28.692,-1575.3042411811,-1584.7651943741,-1593.655114377,-1465.845336275
C#Cc1cc(ncn1)F,2.2244,72.4,-0.2771,-0.0702,0.2069,1139.5559,0.077842,25.959,-1373.481031547,-1379.7881245061,-1386.306060489,-1290.354286808
CC1C(C#N)C(C)N1C,4.3312,84.33,-0.2301,0.0305,0.2606,1238.1572,0.18103,36.509,-1994.359771453,-2006.7355039511,-2018.590403979,-1853.1501661651
O=C1CC=CC11CN1,2.1799,67.83,-0.2432,-0.0295,0.2137,815.7862,0.119988,25.697,-1529.4013303221,-1538.538488871,-1546.836040378,-1428.352928543
Cc1cc[nH]c1CC#C,1.1785,85.01,-0.1941,0.0452,0.2393,1304.2893,0.147021,33.819,-1858.746291427,-1868.9778256721,-1879.053737685,-1737.9715167241
NC(=O)C(O)C(O)C=O,1.9811,62.63,-0.271,-0.0469,0.2241,1270.3902,0.122518,33.418,-1550.2026261631,-1558.691567915,-1567.581487918,-1441.444021301
CC(C#C)C1CCC1C,0.5636,91.24,-0.255,0.0561,0.3111,1364.7419,0.204235,38.482,-2193.2443564401,-2207.3394635981,-2220.379728127,-2039.31012365
Cc1cc(=O)c(no1)O,3.5959,69.32,-0.249,-0.0579,0.191,1126.9266,0.100139,29.055,-1454.8896566441,-1462.400311865,-1470.1036123491,-1358.680604273
CN1CC2OC(C1)C2=O,1.6085,71.18,-0.212,-0.0229,0.1891,970.9053,0.14831,29.984,-1735.0554824011,-1746.168666791,-1756.244578804,-1612.112664103
CC1C2CC2CCC1O,1.4857,84.37,-0.2541,0.0636,0.3176,1118.0842,0.20777,35.309,-2167.622536461,-2182.5654082781,-2195.606300316,-2012.1226687161
CC1(OC11CCC1)C#C,1.7895,82.5,-0.2543,0.0256,0.2799,1186.582,0.156332,34.873,-1877.9543419171,-1889.07819396,-1899.747101978,-1749.853399639
CC1(COC1=N)C#N,4.1626,63.05,-0.288,-0.0058,0.2822,851.5036,0.106975,27.311,-1420.2430022271,-1427.897357009,-1435.601912511,-1326.320592652
OC1CC2(CC#N)OC12,3.9972,68.72,-0.266,0.0198,0.2858,1273.3405,0.123399,30.538,-1607.1886009801,-1616.230378161,-1625.119670655,-1498.44756637
OCC1CC2(CC2)C1=O,3.6904,77.75,-0.2435,-0.029,0.2145,1276.7719,0.158682,32.989,-1857.928019691,-1869.2608322311,-1879.92911274,-1729.7680915671
CC1(C)C2CN2C1C#N,4.018,79.0,-0.2535,0.0089,0.2624,1073.8776,0.158681,33.492,-1848.35913495,-1859.7521883541,-1870.421096372,-1719.3997603601
CN=C1OC2(CC2)C1C,2.0821,83.36,-0.2373,0.0326,0.2699,1310.2584,0.169169,34.741,-1917.18432207,-1928.990276396,-1940.252180419,-1782.618782074
Cn1c2conc2nn1,5.9543,67.3,-0.2467,-0.0696,0.177,969.2638,0.091007,24.729,-1303.501855376,-1310.865045982,-1317.975350461,-1212.789781845
CC(CC#N)(C=O)C#N,3.9437,70.1,-0.2977,-0.0714,0.2263,1170.8573,0.109896,32.757,-1585.575936002,-1592.9146537571,-1601.210950246,-1484.4208576931
CC1=C(NC=N1)OC=N,2.4734,74.28,-0.221,0.006,0.227,1242.9864,0.124737,30.546,-1598.752369984,-1607.554438727,-1616.44435873,-1490.18327284
COC1C2CC1C2=O,2.9317,65.65,-0.2405,0.0041,0.2446,956.6637,0.130171,26.992,-1554.6165244691,-1564.280790578,-1573.170710581,-1447.491325534
CC1CC11COC(C)O1,1.0493,79.6,-0.2394,0.0869,0.3262,1322.6717,0.181278,34.626,-1985.1811973101,-1998.0131288511,-2009.868028879,-1843.9891622741
CC(O)C1=NC=C(C)O1,3.2399,75.49,-0.2354,0.0019,0.2373,1332.5363,0.146689,33.181,-1779.225213402,-1789.420352125,-1799.496264138,-1657.791554249
CC1=C(C)C(O)C2CC12,1.7328,85.02,-0.2171,0.0217,0.2389,1171.3606,0.181981,35.549,-2043.8250509051,-2056.6695326261,-2068.524432654,-1902.2226249831
c1ccccoccc1,0.1984,89.81,-0.2169,-0.0227,0.1942,1098.9518,0.137359,29.578,-1778.2688896861,-1788.4866187331,-1797.969534741,-1662.977288625
CCCC(=N)NC(=O)N,5.3849,78.68,-0.2445,0.0108,0.2553,1858.2408,0.17054,37.301,-1865.639477792,-1876.84804355,-1888.109947573,-1731.6129680271
COC1CC2CC1O2,2.548,67.55,-0.2387,0.0893,0.328,928.4875,0.154746,27.32,-1688.5671056451,-1700.106368646,-1710.182908168,-1567.8657494951
OC1CC2(O)CC=CC12,2.3557,75.46,-0.2401,0.0105,0.2506,1047.9256,0.159471,32.562,-1858.9527418881,-1870.7229282011,-1881.391836219,-1729.811389688
c1cnc([nH]1)CNC=O,2.2328,71.23,-0.2181,0.0078,0.2259,1188.5838,0.1273,28.791,-1621.507101342,-1630.786704434,-1639.675996928,-1512.0720417781
C1NC2=NCC3OC1C23,3.6162,71.27,-0.2401,-0.0136,0.2265,864.1646,0.139886,25.79,-1666.972010919,-1678.200656965,-1687.683572973,-1549.508601209
OC1C2CC2C1=O,2.0937,54.13,-0.2324,-0.018,0.2145,630.7178,0.101504,23.213,-1299.050934039,-1306.660108173,-1313.77166767,-1213.4191733721
CC1CCC(C)=C1C=O,3.6944,88.48,-0.2411,-0.0492,0.1919,1262.5264,0.181787,35.18,-2067.2518444021,-2079.9369388371,-2091.791838865,-1926.1206777391
O=C1OCC23CC(C2)C13,4.4449,72.21,-0.2545,0.0065,0.261,952.6463,0.138404,26.697,-1714.289954573,-1725.31717023,-1734.800086238,-1597.4546813721
C1CC1C1COCO1,1.4136,67.86,-0.2492,0.0902,0.3394,1063.587,0.155034,27.525,-1700.3642748451,-1711.6450041381,-1721.720916151,-1580.4579725981
Cn1c(cnn1)OC=O,1.8491,66.11,-0.2645,-0.0327,0.2318,1211.3457,0.100534,27.916,-1407.631953854,-1414.896625547,-1422.599926031,-1312.060450627
C1CC=C(C1)CC#N,3.978,74.48,-0.2501,0.0057,0.2557,1104.903,0.143654,27.915,-1724.912426925,-1735.20671207,-1744.690255587,-1611.914998768
CC1CC2OC3CN1C23,0.8469,77.11,-0.2156,0.0665,0.2822,985.542,0.173374,29.447,-1903.6075373461,-1916.8818627321,-1928.143766755,-1767.069109054
C1CC11CC2CCC2=C1,0.4787,91.5,-0.2093,0.0223,0.2317,1230.2293,0.184261,31.612,-2072.669129599,-2086.5050755401,-2098.359975568,-1930.377698795
COC12C(C)C1NC2=O,3.4126,72.68,-0.2326,0.004,0.2366,1096.4291,0.146217,33.004,-1736.2326892851,-1746.554584826,-1756.630496839,-1614.347223652
NC(=O)OCC(O)C#C,2.0598,66.52,-0.265,0.0257,0.2907,1343.4967,0.121523,35.409,-1573.2660919491,-1581.15325257,-1590.043172573,-1466.039236556
Cc1cc(c([nH]1)N)C#N,6.2921,81.62,-0.1973,0.0108,0.2081,1266.0436,0.125806,32.318,-1670.1691692741,-1678.86267896,-1687.752598963,-1561.2423920001
N#CC1CC11CCCC1,4.3699,83.79,-0.2781,0.0289,0.307,1253.4695,0.172983,31.927,-1993.730379926,-2006.2780498901,-2017.539953913,-1858.982234811
CCC1C2NC1(C)C2=O,2.0663,80.82,-0.2407,0.0068,0.2475,1264.6415,0.169992,34.209,-1900.480659999,-1912.4823971331,-1923.744301156,-1765.569990053
CC1OC2C3OC3C2O1,2.1479,66.87,-0.2429,0.0625,0.3055,925.2679,0.135836,28.178,-1657.667307467,-1668.2151062481,-1677.6980222561,-1541.3421990831
CC12CC=CC1(N2)C=O,3.4292,77.96,-0.2403,-0.0268,0.2136,1076.3108,0.147264,31.643,-1802.9218357691,-1813.7520136,-1823.827925613,-1680.4860447431
C1C2OCC3CCC2C13,1.3534,79.91,-0.2362,0.0794,0.3157,915.2513,0.187674,28.331,-2040.6222449691,-2055.2174768,-2067.071749319,-1897.074541147
CC12OC1(C)C1NC21,1.259,67.73,-0.2343,0.081,0.3153,817.759,0.140989,29.119,-1610.588444742,-1620.949245841,-1630.432161849,-1496.490993308
CC1=CCCC(=N)OC1,3.0164,83.23,-0.2468,0.0036,0.2504,1255.644,0.171873,33.21,-1936.4325331361,-1948.7084917031,-1959.969768217,-1801.2771346801
CC(C)C12CC(C1)C2=O,2.845,82.48,-0.2347,0.0151,0.2498,1148.1886,0.181932,34.426,-2026.2428762341,-2039.2492552771,-2051.104155305,-1884.8293305211
CCC(CO)OC=O,3.1945,65.67,-0.2766,0.001,0.2776,1164.2598,0.151485,32.467,-1675.7627845,-1685.848109148,-1695.9246486701,-1557.142875703
CC(O)C1CCC1=NO,1.2473,78.9,-0.2494,0.0002,0.2496,1273.2218,0.169107,36.165,-1844.3870029801,-1856.0756131231,-1867.337517146,-1709.6683507881
OC1CC(=O)CC11CC1,2.3988,75.41,-0.235,-0.0164,0.2186,1159.419,0.158672,32.936,-1872.5527444451,-1884.1164802971,-1894.785388315,-1743.82868573
C1C(=NCCO)NC=N1,3.5791,77.7,-0.2351,-0.0146,0.2205,1571.5776,0.148568,31.857,-1711.891615175,-1722.3427775701,-1732.418689583,-1590.174949463
N=C1NCCOC1C#C,3.7171,76.82,-0.2343,0.0207,0.2549,1149.5478,0.136668,31.589,-1663.993225696,-1673.899710279,-1683.382626287,-1548.219070214
OCC1C2OC1C2CO,2.5089,71.98,-0.2387,0.0621,0.3008,1382.6174,0.158052,33.426,-1750.3409741321,-1761.525694548,-1772.193975057,-1622.2544645611
CC12COC(=O)C1(C)N2,5.2703,71.91,-0.2431,0.0079,0.251,1051.143,0.147341,32.206,-1768.5186548441,-1779.140499687,-1789.2164117,-1645.983717396
CC1CC(CC1C)C#N,4.3985,86.1,-0.3055,0.0355,0.341,1375.3146,0.195244,35.604,-2130.021569672,-2143.6454175711,-2156.093313604,-1982.2996759821
CCC(CO)(OC)C=O,2.7972,74.85,-0.2481,-0.042,0.2061,1232.7566,0.178734,38.671,-1931.4256388251,-1943.311914303,-1955.166186822,-1790.629561968
CC12CCCC1OC2=N,2.6589,79.12,-0.2586,0.0331,0.2916,1041.208,0.172676,31.86,-1945.5508664151,-1958.2541586111,-1969.516062634,-1809.5615084981
O=CC1(CC(=O)O1)C#N,1.6507,60.68,-0.3032,-0.0894,0.2138,1067.9603,0.075196,27.792,-1342.2455160541,-1347.8805468741,-1354.397855348,-1259.964025938
CN=C1C(O)C2CCN12,2.1232,78.59,-0.2203,0.0062,0.2266,1122.9359,0.159094,32.603,-1783.050508266,-1794.36826059,-1805.037168608,-1654.338372222
CC(OC=O)C(=O)C#C,2.0801,69.75,-0.2781,-0.0787,0.1994,1269.261,0.10786,33.181,-1557.9862477991,-1565.163068232,-1573.459364721,-1457.911112479
O=CC12CC(COC1)O2,2.6663,68.22,-0.2465,-0.0435,0.203,1026.5281,0.136185,28.696,-1674.8961945711,-1685.2959012281,-1694.778817236,-1558.6652125371
OC1C(O)C23CC(C2)C13,2.4312,76.59,-0.23,0.0507,0.2807,1014.6577,0.15966,31.571,-1781.8412984231,-1793.843035557,-1804.511943575,-1652.278887684
CC(OC=O)C(O)C#N,5.0866,66.81,-0.2911,-0.0107,0.2803,1314.935,0.120978,33.932,-1590.6556213571,-1598.6300057291,-1607.5199257321,-1483.207255287
CCOC1=COC(=N)O1,3.4726,69.69,-0.2117,0.0319,0.2437,1433.5737,0.123203,30.608,-1579.8398762331,-1588.707833421,-1597.597753424,-1471.312194683
OC(C=O)(C#N)C1CC1,3.3727,69.61,-0.2903,-0.0673,0.223,1112.6097,0.121906,32.564,-1623.258478961,-1631.823349302,-1640.713269305,-1514.851906648
CC12CC3C(=O)N1C23C,4.5057,76.51,-0.2417,0.0077,0.2494,1030.4511,0.146612,31.75,-1787.5014296031,-1798.294584403,-1808.370496416,-1665.0173203841
O=C1OCC1C#N,4.2614,47.88,-0.3039,-0.025,0.2789,673.4281,0.06738,20.201,-1092.09783833,-1097.281690179,-1102.61488917,-1026.252691451
CC1C2N1CC2=NO,1.1958,69.39,-0.2278,0.0013,0.2291,957.7303,0.129956,28.636,-1480.9764607921,-1490.4349039491,-1499.325451461,-1373.52934974
O=C1CC(C#C)C2CN12,3.5112,74.12,-0.2525,-0.0148,0.2377,1118.2972,0.124063,29.89,-1657.2569165811,-1666.551579889,-1675.441499892,-1548.353984649
CC1C(O)C1CN1CC1,2.0527,83.01,-0.2223,0.0681,0.2904,1399.7359,0.193281,36.446,-2017.4175896581,-2030.81365179,-2043.261547823,-1869.754054305
N=C1CN2CC2C(=O)O1,2.1327,67.9,-0.2676,-0.0311,0.2366,977.8474,0.11419,27.24,-1523.579929329,-1532.442866445,-1540.739790443,-1420.140090751
CC1OCC(O1)C=O,2.1822,61.49,-0.2514,-0.0312,0.2202,940.9264,0.129149,27.715,-1540.9085903641,-1550.137365227,-1559.027912739,-1434.494986635
CC12C3CC4C1C4(O)C23,1.4632,78.14,-0.2095,0.0807,0.2901,997.1644,0.159807,31.088,-1886.8128864701,-1899.0041313221,-1909.67303934,-1757.1902348671
CC12CN3C4C3C1C24,1.7055,69.53,-0.2226,0.0745,0.2972,737.733,0.144114,25.271,-1667.706196449,-1679.016418665,-1688.499962182,-1552.819338693
C(=O)c1[nH]c(=O)on1,4.4332,51.5,-0.2798,-0.1053,0.1745,920.9651,0.060031,22.534,-1072.888532822,-1077.692114217,-1083.024685699,-1004.644419036
N=COC1COC1=N,2.6113,61.28,-0.2671,-0.0028,0.2643,1008.973,0.107062,26.192,-1351.869621587,-1359.551586765,-1367.256142267,-1258.272261674
CC1CCC(C1)C#C,0.8844,81.14,-0.253,0.058,0.311,1171.5013,0.177282,32.22,-1933.9432049331,-1946.389845948,-1957.65237748,-1801.9799447601
CC1(O)CC(O)C1(C)C,1.9166,81.36,-0.2462,0.0744,0.3206,1139.4549,0.202498,41.019,-2110.0266228961,-2123.8908067421,-2136.93169878,-1955.0651578731
NC(=O)NC1CC1O,3.9613,62.98,-0.2271,0.0616,0.2886,1132.3124,0.130401,31.075,-1497.764209069,-1506.67420936,-1515.564756872,-1391.203140725
NC(=O)C1=CC(=N)OC1,5.1313,73.61,-0.2558,-0.0673,0.1885,1274.9968,0.113412,29.992,-1548.4098329501,-1556.565567423,-1564.861863912,-1446.029857073
N#CCC1OCC1C#N,4.1357,69.99,-0.2901,-0.009,0.2811,1273.0525,0.11262,29.396,-1566.48209215,-1574.455849013,-1582.752145502,-1465.113033272
CNC1CN(C)C1C#N,3.2628,80.53,-0.2296,0.0166,0.2462,1302.3608,0.170749,34.964,-1862.338152943,-1874.01170287,-1885.273606893,-1727.537924581
OC1C2CC1C(C2)C#N,3.146,75.37,-0.2665,0.0301,0.2966,1149.3691,0.149599,30.336,-1800.6885312381,-1811.8255609701,-1821.901472983,-1677.9778912701
CC12C3C1C1(C)CN2C31,1.5911,81.96,-0.2126,0.0819,0.2944,1006.9502,0.171123,31.397,-1926.7601094101,-1939.7213078051,-1950.982584319,-1790.5166103481
COC(C#C)C(O)C#C,2.3064,76.64,-0.2647,0.0255,0.2903,1278.4894,0.131228,36.862,-1676.9412464021,-1685.569495152,-1695.05241116,-1563.028910123
CC1CC2CC1C(=O)N2,3.7716,77.47,-0.2319,0.0319,0.2638,998.1148,0.174426,30.796,-1963.3463941461,-1976.3759910221,-1987.637895045,-1826.9899434641
c1c[nH]cc1C2CCC2,1.8292,86.1,-0.1975,0.0457,0.2432,1367.6041,0.173765,31.201,-1993.9010623741,-2006.6212973131,-2017.883201336,-1859.3976457691
CC1OC23CC(C2)C13O,2.7175,76.29,-0.2233,0.0636,0.2869,995.5445,0.157557,32.713,-1772.4713340351,-1784.163709232,-1794.83261725,-1643.3971252981
CC12CC(O1)C1OC21,3.0281,63.0,-0.2439,0.0757,0.3195,737.416,0.130696,25.582,-1549.0316943691,-1559.319704424,-1568.210251936,-1440.81713981
CN=COC(C#C)C#N,3.4577,77.62,-0.2713,-0.0257,0.2456,1570.3725,0.108669,33.388,-1532.4855370571,-1539.631609549,-1547.927906038,-1432.055859152
CN1CC(=O)C11CC1O,2.5512,74.55,-0.214,-0.0223,0.1917,1115.6487,0.145196,33.579,-1726.2703564011,-1736.594761978,-1746.670673991,-1604.254368896
CC1C2OC2(C)C1C,1.7728,74.6,-0.2424,0.0883,0.3307,955.8703,0.175284,32.802,-1875.561022591,-1887.892829459,-1899.155360991,-1742.442518349
CCC1(C)CN1C=O,3.7365,73.4,-0.2486,0.0047,0.2533,1086.8931,0.163636,32.578,-1780.3352768231,-1791.550117671,-1802.219653198,-1654.3308421141
OC12C3C1N1CC2CC31,2.3212,72.82,-0.2207,0.0725,0.2931,844.4004,0.15098,27.056,-1771.243926431,-1783.389363126,-1793.465275139,-1647.181004568
CN1N=NC(O)=NC1=N,1.771,69.67,-0.2467,-0.0818,0.165,1064.0673,0.102507,27.926,-1351.176851651,-1358.90839004,-1366.612318033,-1253.963157371
OCC#CCC(O)C#C,2.887,80.8,-0.2509,0.0234,0.2744,2044.0682,0.132082,36.83,-1685.7640229421,-1694.153818272,-1703.6367342801,-1573.317547687
CCC1CC11CCCO1,1.4167,86.58,-0.2208,0.0882,0.309,1464.426,0.206035,35.345,-2163.8179493941,-2178.3680005771,-2191.408265106,-2010.0587916151
C(c1[nH]c(nn1)CO)O,4.8155,67.73,-0.238,0.0231,0.2611,1327.063,0.124682,31.323,-1530.6676434841,-1539.241298951,-1548.131218954,-1422.161924749
CC1CC2(O)C(C#C)C12,0.7117,81.99,-0.233,0.0468,0.2799,1145.561,0.157205,35.323,-1872.491876072,-1883.674713961,-1894.343621979,-1744.033253664
CCC1C2C(O)CCN12,2.0994,81.17,-0.2178,0.065,0.2828,1200.2069,0.195116,34.895,-2037.0787016461,-2050.8895472271,-2063.336815751,-1888.785774766
CC12C3C1C1(O)CN2C31,0.5245,74.48,-0.2154,0.0678,0.2832,953.9069,0.147703,30.084,-1743.064379768,-1754.48378855,-1764.559700563,-1619.7130531111
CC1C2CC(C=C2)C1O,1.4864,81.0,-0.2354,0.0083,0.2437,992.3023,0.185235,32.208,-2044.401731676,-2058.2157148021,-2070.07061483,-1901.6101761991
CCn1c(=O)n(nn1)C,0.2688,71.81,-0.2402,-0.0202,0.2201,1204.5314,0.13604,31.248,-1599.312735521,-1608.714075359,-1618.196991367,-1484.243272646
c1ccc(c(c1)C#N)N,4.1713,83.94,-0.2205,-0.0409,0.1796,1103.7303,0.115662,29.205,-1672.7237584131,-1681.3476146,-1689.644538598,-1569.7859270351
CC#CC1=CC(O)CC1,2.3285,92.9,-0.2246,-0.0192,0.2054,1713.3959,0.158518,34.455,-1911.262519637,-1922.0500268561,-1932.718934874,-1785.094932588
CC(O)C12CC1C1CC21,1.2145,81.48,-0.2065,0.0741,0.2805,1194.4999,0.18179,34.711,-1992.405708427,-2005.60034017,-2017.454612689,-1850.540983743
CCC1C(C1(C)C)(C)C,0.0708,96.85,-0.2457,0.0767,0.3224,1414.7513,0.249013,44.306,-2470.57195899,-2487.1275289371,-2502.540404995,-2290.79690558
CCn1nc(nn1)CO,3.5432,71.21,-0.2723,-0.0262,0.2461,1408.9785,0.13663,30.841,-1584.389316483,-1593.906117977,-1603.388406476,-1469.39389967
CCOCCCC(=O)C,3.4172,84.98,-0.2442,-0.0091,0.2352,2508.2767,0.201544,39.516,-2126.5545824471,-2139.610534701,-2152.65079923,-1975.2784777811
N=COC1CC2NC2C1,4.874,78.41,-0.247,0.028,0.2751,1441.0288,0.160867,30.864,-1800.96338018,-1812.642577688,-1823.311485706,-1672.696775526
C1CC1N1CC2(CO2)C1,2.2395,81.45,-0.2177,0.0801,0.2977,1456.1224,0.170264,32.182,-1882.2828989991,-1894.7659355361,-1906.027839559,-1747.0986351291
OCC1COC2CC1C2,2.6183,77.64,-0.2329,0.0722,0.3051,1191.4275,0.184658,32.158,-1973.053330867,-1986.632625627,-1998.487525655,-1830.585570034
COC=NC1CCC1O,3.7382,81.82,-0.2414,0.0103,0.2517,1641.5799,0.169585,34.778,-1862.3601157581,-1873.999780199,-1885.261684222,-1728.412044618
C1C2OC3(CC4OC34)C12,3.3337,71.57,-0.2371,0.0689,0.306,1014.4661,0.135568,28.05,-1678.7177243811,-1689.461933479,-1698.944849487,-1562.239503801
OC1C2NC2C1O,3.5606,52.37,-0.2355,0.0622,0.2977,613.3968,0.114207,24.217,-1289.009535021,-1297.4376084,-1305.142163902,-1196.549221416
OC1CC2C1C2(O)C#C,1.752,75.89,-0.2443,0.0317,0.276,1202.7141,0.133487,33.927,-1686.7266217481,-1696.326881939,-1705.809797947,-1571.2624557121
CC1C2CC=CC1C2C,0.2067,89.77,-0.2281,0.023,0.2511,1111.922,0.207594,34.405,-2218.881864144,-2234.0481291651,-2247.089021203,-2063.3098328641
N#CC12CCC1(O2)C#N,5.3273,69.76,-0.3004,-0.05,0.2504,1051.4426,0.088714,27.856,-1425.363475667,-1432.1280226871,-1439.238954675,-1335.949090748
CC12CC(C1)OC=NC2,2.2207,79.0,-0.2397,0.034,0.2736,1032.2895,0.172782,31.296,-1929.2193171811,-1942.1497676351,-1953.411671658,-1792.8170583421
CCC1=C(C)CC(C)C1,0.1459,96.92,-0.2145,0.0367,0.2513,1530.453,0.228355,39.221,-2365.126601648,-2380.7609883831,-2394.987872431,-2198.3365919751
CCCCOC(=O)C=O,2.1374,74.7,-0.2638,-0.0831,0.1808,2046.7318,0.156114,35.093,-1835.1343827751,-1845.44749319,-1856.1164012081,-1708.873296885
N=C1ON=NC=CC1=N,2.4276,74.76,-0.2679,-0.1165,0.1514,991.3186,0.088554,27.748,-1298.971867905,-1305.756495213,-1312.867427201,-1209.0360230071
OCC1CC=CC1C=O,1.8826,77.26,-0.2385,-0.0295,0.2091,1263.1644,0.158631,32.954,-1868.3245888031,-1879.5080542011,-1890.17633471,-1740.5926218171
C#Cc1c(cc([nH]1)N)O,2.5731,83.09,-0.1713,0.0147,0.186,1226.7182,0.112166,33.792,-1565.6311899461,-1573.329470358,-1581.626394356,-1463.30706237
CC(C)Oc1ccon1,1.642,74.74,-0.2461,0.0002,0.2463,1359.759,0.146804,32.043,-1750.064870172,-1760.613296462,-1770.689208475,-1628.14112649
CN=C1OCC2COC12,3.5879,75.0,-0.2436,0.0076,0.2512,1152.3476,0.148618,29.588,-1742.5422922801,-1753.405728088,-1763.481640101,-1620.444728605
NC(=O)CCC1CO1,1.8766,65.38,-0.2471,0.032,0.2791,1378.8133,0.140768,30.995,-1608.8941704421,-1618.293000244,-1627.776543761,-1497.250279198
CC1CC(O)(CO)C1=O,2.2154,71.99,-0.2309,-0.0341,0.1968,1213.9086,0.157166,35.306,-1814.2797486691,-1825.148204549,-1835.817112567,-1686.197004152
OC1C2CC(=O)C(=O)C12,4.8282,65.54,-0.2303,-0.0794,0.151,962.4214,0.112249,28.962,-1571.1331888581,-1579.6742138571,-1587.971137855,-1468.403690468
OCC(O)COC=N,3.7552,63.4,-0.2631,0.0167,0.2798,1317.4801,0.140392,31.963,-1537.0801579551,-1546.386743934,-1555.870287451,-1424.939279583
CC1OCC1C(=O)C#N,2.3984,70.24,-0.2687,-0.0959,0.1728,1161.2904,0.122633,31.042,-1624.010234743,-1632.6058530251,-1641.495145519,-1516.280744641
C1CC(=CC(=O)C1)C#N,3.7503,80.32,-0.2605,-0.0941,0.1664,1250.0567,0.125787,29.223,-1712.8918645211,-1722.188410356,-1731.078330359,-1603.9211616171
CC1(C)CC1C(N)=O,3.3264,73.22,-0.2433,0.0287,0.272,1044.3771,0.164346,33.999,-1799.8031160391,-1810.966501149,-1821.636036676,-1673.5457952031
CCC(=NO)C1(CC1)O,1.1944,78.15,-0.2406,0.004,0.2446,1280.4376,0.168509,37.1,-1840.9124856471,-1852.559680196,-1863.821584219,-1706.068331655
c1c(c(no1)CC#N)N,2.518,67.62,-0.2295,-0.0214,0.2081,1124.5062,0.101958,28.964,-1453.762022971,-1461.208672274,-1468.912600267,-1357.712985395
OC(C#C)C(=O)C=O,1.4103,57.43,-0.2665,-0.1134,0.1532,907.8809,0.079562,28.765,-1263.8345014501,-1269.212881089,-1275.7314445811,-1184.2895780831
CC12CC1N(C=O)C2=N,4.6876,76.82,-0.2517,-0.0185,0.2332,1148.8255,0.135369,31.251,-1688.749710764,-1698.5068482051,-1707.9891367041,-1573.165690509
O=C1NC23COC2C1C3,4.2193,69.27,-0.2341,0.0092,0.2433,908.6132,0.125608,27.203,-1567.142231618,-1577.2463815361,-1586.136301539,-1456.597736142
CN=C1OC2CC(O)C12,2.0637,74.39,-0.2558,0.0144,0.2702,1130.3206,0.147263,31.57,-1734.453073761,-1745.087468784,-1755.163380797,-1612.435203729
N#CC1C2OC1C2=O,2.1431,56.39,-0.2874,-0.0423,0.2452,854.5224,0.071302,22.994,-1186.47519193,-1192.265217473,-1198.190157451,-1111.839898979
COC1(C)COC1=N,1.631,65.48,-0.2524,0.0196,0.272,893.2545,0.140682,30.446,-1591.880518925,-1601.673424379,-1611.156967896,-1478.4739549
N=C1OC2CC1(C2)C#N,5.4245,71.02,-0.2795,0.0059,0.2854,973.7085,0.11475,27.184,-1565.8727809111,-1574.858709791,-1583.155633789,-1462.416627099
NC1=CN2C3CC3C2=C1,2.0038,81.03,-0.1767,0.0214,0.1981,1084.4244,0.138532,29.105,-1715.502301961,-1726.135441966,-1735.618357974,-1598.833946154
NC(C#N)C1OCC=C1,6.1509,74.07,-0.2503,-0.0105,0.2398,1178.5397,0.136627,31.244,-1690.373704056,-1700.09758352,-1709.579872019,-1575.040687401
COC1COC(=N)OC1,4.4833,70.91,-0.2479,0.0425,0.2904,1342.1971,0.147738,31.503,-1696.0997236811,-1706.503195392,-1716.578479896,-1574.467144175
CCC1=CCC2COC12,1.6228,84.23,-0.2345,0.0188,0.2533,1243.2597,0.183867,32.19,-2039.0566100141,-2052.3930587911,-2064.247958819,-1897.4912071231
CCNc1ccoc1O,0.7362,76.14,-0.1803,0.0309,0.2112,1434.3583,0.147235,33.387,-1758.5946000091,-1768.808564002,-1778.883848506,-1637.366136299
C(C(=O)N(C=N)C=O)N,2.3731,69.95,-0.2586,-0.042,0.2165,1361.4482,0.123157,33.025,-1544.45025116,-1552.543234733,-1561.433154736,-1436.649225032
OC1C=CC23CCC12O3,2.4254,71.97,-0.236,-0.0137,0.2223,941.8818,0.136373,29.38,-1702.4651749771,-1713.0041886321,-1722.48710464,-1586.001387104
CC(N)(CCCO)C#N,2.4661,79.95,-0.2658,0.0343,0.3002,1731.0011,0.180926,39.315,-1943.8534545701,-1955.6110907031,-1967.465363222,-1803.482828815
CC1(O)C2C1C1OCC21,2.5149,74.1,-0.2362,0.0497,0.2859,1009.6351,0.159788,30.932,-1820.2762246731,-1832.4611944351,-1843.1301024531,-1690.450887663
CCC12COC1CC2C,1.9515,84.64,-0.2366,0.076,0.3125,1200.5246,0.205216,35.821,-2147.6495525001,-2162.139990328,-2175.180882366,-1993.5088692491
COC1(C)CC2OC12,2.7186,67.33,-0.2484,0.0823,0.3308,902.7842,0.151676,30.4,-1678.587830018,-1689.514644235,-1699.591183757,-1558.369028289
N#CC1C2NC1C1OC21,5.1501,68.19,-0.2572,0.0221,0.2793,987.2117,0.115087,25.854,-1525.862807071,-1535.146802726,-1543.443099215,-1422.088506196
CCC1=CC(=N)N=CN1,6.3721,84.82,-0.2043,-0.0132,0.1911,1297.8348,0.150023,31.537,-1783.930903393,-1794.6274218071,-1804.70333382,-1661.722270625
C#CC1(CN1)C1CN1,2.3975,71.14,-0.2405,0.0232,0.2637,909.3929,0.130432,29.191,-1530.28737303,-1539.6460422561,-1548.536589768,-1423.3008535841
C#CC1C=CC2OC12,2.022,67.22,-0.252,-0.008,0.2439,830.909,0.106897,25.715,-1476.6133907151,-1484.888979407,-1492.593534909,-1382.523436237
OC1C(O)C2COCC12,2.5103,69.39,-0.257,0.0565,0.3136,966.1234,0.162043,30.074,-1803.8103885131,-1816.051206576,-1826.720114594,-1673.906612878
CC1=CNC(=N)NC1=O,2.5652,77.0,-0.2188,-0.0282,0.1906,1155.4078,0.126681,30.573,-1629.676013504,-1638.801876891,-1647.691796894,-1520.084704199
CC1CC2CC1OCO2,1.8694,76.32,-0.2493,0.0719,0.3212,995.8112,0.185906,30.901,-1996.0609483521,-2009.9941581881,-2021.849058216,-1852.9719536091
NC1COC1=NCC#C,1.5597,77.99,-0.2446,0.0136,0.2582,1493.7459,0.134888,33.306,-1653.385186051,-1662.604548279,-1672.087464287,-1539.418883998
OC1C2C3OC2C13,2.5231,52.81,-0.2311,0.0692,0.3003,594.1782,0.101773,21.199,-1242.91962648,-1251.0916761871,-1258.203863193,-1156.533599995
CC1C2C=CCC(=O)C12,3.1234,80.87,-0.2278,-0.0125,0.2153,1049.3881,0.160264,31.443,-1929.405059845,-1941.2304669501,-1951.898747459,-1800.6107201221
OC12CCC1=CC1NC21,1.7145,77.55,-0.2319,0.0024,0.2343,954.5368,0.149199,29.99,-1767.377215973,-1778.809174935,-1788.885086948,-1644.07985509
OCC1C2CC(=O)OC12,3.7723,67.29,-0.2715,0.0027,0.2741,1093.7456,0.136727,29.83,-1698.4478623591,-1708.562052421,-1718.0449684291,-1583.01067921
CC#CC12OC1C1OC21,3.6133,76.5,-0.2342,0.0078,0.242,1374.3386,0.109499,29.842,-1532.440983918,-1540.6061310261,-1548.9030550241,-1431.280885537
CC1CC(C1)C(C)=NO,0.5832,86.34,-0.2357,0.0188,0.2544,1591.8807,0.192196,37.572,-2026.8013592441,-2039.9068847091,-2052.354780742,-1879.7439975851
CC1C2CCCCOC12,1.1252,85.66,-0.231,0.0826,0.3136,1194.3595,0.208026,34.143,-2162.140617837,-2177.2064814181,-2190.247373456,-2006.7003634471
OC12CC1N(CC2)C=O,4.4939,74.16,-0.2269,0.0304,0.2573,1203.8568,0.148118,31.496,-1759.163750672,-1769.963808071,-1780.039720084,-1636.8202034691
CN1CC=C(C1=O)C=O,6.6014,75.22,-0.2439,-0.0732,0.1707,1195.0943,0.123693,30.178,-1659.370994402,-1668.2006735411,-1677.090593544,-1550.7598541551
O=C1CNC2COCC12,2.3732,70.06,-0.2266,-0.0262,0.2004,1045.8891,0.15049,28.597,-1760.3597828261,-1771.6392571011,-1781.714541605,-1637.959759813
C1CC1(CO)C(=O)C#N,3.2492,70.94,-0.2834,-0.0909,0.1926,1119.5909,0.122528,32.65,-1626.4587748611,-1634.9270088161,-1643.816928819,-1518.317638855
COCC1OC11COC1,2.2431,73.28,-0.2556,0.0636,0.3192,1617.4996,0.156873,32.715,-1770.2091640901,-1781.2464198911,-1791.9153279091,-1642.500414937
CC1=CC(CC1=O)C=O,1.6283,77.93,-0.2491,-0.06,0.1891,1312.5657,0.134258,31.522,-1770.8981689721,-1780.3974002141,-1789.880316222,-1656.6645480851
CC12C=CC(O)C1C2O,2.4353,76.2,-0.2213,0.0023,0.2236,1050.3841,0.159176,33.522,-1854.2759173111,-1865.8791862301,-1876.547466739,-1725.0065532751
CC1N2CC(C=O)C12C,1.2459,79.44,-0.2285,-0.0276,0.201,1092.6361,0.168967,34.444,-1906.4112475581,-1918.2987780541,-1929.560682077,-1771.604116597
C#CC1=CCNC(=O)C1,3.571,81.31,-0.2399,-0.0276,0.2123,1263.2523,0.12475,30.924,-1687.7582465441,-1696.754215568,-1705.644135571,-1579.2481352461
CC1=NOC(=N)NC1=O,1.0189,68.98,-0.2653,-0.0752,0.1901,1098.1738,0.100786,29.024,-1414.422228743,-1421.894605915,-1429.598533908,-1317.997313276
CCCNC=O,3.6925,54.88,-0.2492,0.034,0.2832,810.6686,0.131133,24.754,-1372.191500552,-1380.884382729,-1389.182561745,-1276.945046987
OC1CC(O)C(=O)C=C1,4.1978,71.73,-0.2569,-0.0645,0.1924,1184.1378,0.135922,31.64,-1703.4911521921,-1713.410186955,-1722.893102963,-1587.664285954
OC1CC1(O)C=O,3.2191,51.37,-0.2487,-0.0274,0.2212,701.5161,0.09908,26.226,-1250.2828170861,-1257.291465107,-1264.403652113,-1164.933435469
CN1CC1C1CC1O,0.6807,71.78,-0.2242,0.0749,0.2992,1024.6469,0.164507,31.81,-1736.959344707,-1748.4810374561,-1759.150572983,-1610.856391085
OC(C=O)C(=N)NC=O,2.4079,65.06,-0.2624,-0.0553,0.2071,1324.6162,0.111593,30.948,-1486.591411324,-1494.40640841,-1502.703332408,-1384.5753906671
O=COCC1OCC=C1,5.6285,71.34,-0.2491,-0.0034,0.2457,1363.8155,0.135271,29.959,-1697.1890793051,-1706.9637869981,-1716.446703006,-1582.417055696
CC1C2OC(CCO)C12,0.9913,78.83,-0.2337,0.0801,0.3139,1443.8899,0.181582,34.977,-1954.9760515951,-1967.738329637,-1979.593229665,-1813.812254464
CCC1=CCCC(C)C1,0.1518,95.8,-0.2249,0.0342,0.259,1523.4798,0.229885,37.852,-2364.521055463,-2380.5664605931,-2394.793344641,-2197.124872096
O=CC12CC3C(CC1)C23,2.828,78.66,-0.2463,-0.0225,0.2238,1034.9827,0.16092,29.381,-1909.169149613,-1921.440088108,-1932.108996126,-1779.9085707031
C1CC2NCCN=C2O1,3.9253,77.26,-0.2273,0.0299,0.2571,1098.3219,0.163934,28.666,-1824.869590553,-1837.2509706321,-1847.919251141,-1694.7763072
CC1(C)N=CNC1=N,3.2196,70.39,-0.231,-0.0009,0.2302,830.9174,0.142675,30.145,-1625.39891216,-1635.4905118981,-1644.973427906,-1511.282635456
N#CC1C2COCOC12,5.4975,68.59,-0.2682,0.0272,0.2954,956.7492,0.126279,27.775,-1619.1953581861,-1628.7962458861,-1637.686165889,-1509.563888305
c1cnoc1CN2CC2,2.5447,75.47,-0.2441,-0.013,0.2311,1303.0845,0.136947,28.505,-1662.99297635,-1673.214470451,-1682.697386459,-1547.700120271
CC1(CN1CCO)C#N,3.5203,77.68,-0.256,0.021,0.277,1441.5437,0.15771,35.443,-1799.6136083211,-1810.3233044241,-1820.992212442,-1671.9230569291
C[NH+](CCN)CC([O-])=O,5.8356,76.27,-0.2424,0.0205,0.2629,1742.3889,0.182026,37.075,-1895.893569209,-1907.9555472071,-1919.8098197261,-1755.483410387
CC1(O)C(O)C11CCO1,2.5728,72.28,-0.2213,0.0579,0.2792,1127.8117,0.156142,35.677,-1777.8672839261,-1788.696206739,-1799.3651147571,-1649.5209856291
CCC1(O)C2COC12,0.5803,67.27,-0.2253,0.0654,0.2907,934.1058,0.152644,30.494,-1678.9003295,-1689.879854473,-1699.956393995,-1558.678390226
CCC(C)C1(CN1)C#C,1.9574,88.38,-0.2416,0.044,0.2856,1362.6217,0.192055,38.893,-2066.7096766261,-2079.7888467131,-2092.236742746,-1919.3555032101
CN1C2CC1(C)C(=O)C2,3.2466,79.11,-0.2141,-0.0063,0.2079,1045.5625,0.170403,33.345,-1920.7228453211,-1933.1468960121,-1944.408800035,-1784.934917793
CC(C)C1(CC1)C(C)O,1.4379,87.93,-0.2623,0.0668,0.3291,1343.0426,0.226651,41.795,-2284.0875793521,-2299.4609223431,-2313.687806391,-2116.9731475261
C(=O)Oc1c(n[nH]n1)N,3.2101,62.49,-0.2273,-0.0167,0.2106,1203.9669,0.090214,28.406,-1300.213708216,-1306.691483623,-1313.802415611,-1210.508159121
CC1(C)CC(O)C2CN12,1.996,81.0,-0.2287,0.0685,0.2972,1147.8196,0.194063,36.086,-2043.1893842881,-2057.0705108771,-2069.51840691,-1894.2011774361
CCC1C2NC2C1O,2.6455,70.59,-0.2365,0.0734,0.3099,954.7739,0.166299,30.368,-1748.653602431,-1760.607648881,-1771.277184408,-1621.625073034
CC1=CC2C3CC=C1C23,0.3955,87.56,-0.1854,-0.0137,0.1717,1022.4719,0.160568,29.848,-1929.8625139061,-1942.1817705941,-1952.850678612,-1800.4852183221
COC(CO)CNC=O,4.443,73.59,-0.248,0.0334,0.2814,1578.1813,0.169375,36.477,-1830.1356460811,-1841.277068376,-1852.538972399,-1696.7115449561
O=CC1=NCC(N1)C#C,2.3061,74.31,-0.2439,-0.0729,0.171,1202.3584,0.112394,29.996,-1553.203374201,-1561.3773064351,-1569.674230433,-1450.970862939
CC1NCCOCC1=O,2.2548,75.41,-0.2189,-0.0191,0.1998,1105.0912,0.171997,33.298,-1878.2511536741,-1890.5453100021,-1901.806586516,-1742.771960574
C#CC1(CN2CC12)C#N,4.1101,75.04,-0.2611,0.0001,0.2612,1043.1773,0.111899,30.1,-1564.142738598,-1572.4817056991,-1580.778629697,-1461.629730813
CC1(O)CCCC1(C)O,2.2535,79.92,-0.252,0.0587,0.3106,1100.0354,0.204521,39.225,-2128.4076165241,-2142.5893199241,-2155.630211962,-1973.4279537401
OC12C3CC4OC1C4C23,1.3112,69.61,-0.229,0.0728,0.3018,865.9265,0.137867,27.127,-1705.1596986231,-1716.276648067,-1725.758936566,-1588.0244761201
COC(C#N)C1CC1C,3.3003,80.28,-0.2826,0.0192,0.3018,1376.4365,0.169095,35.876,-1918.958917522,-1930.3965240651,-1941.658428088,-1785.058537066
CC1NC11C2CC1(C)C2,1.6261,87.4,-0.2329,0.0733,0.3062,1178.1039,0.194117,34.84,-2060.342970312,-2074.359638845,-2086.807534878,-1911.650320199
OC1(COC(=N)C1)C=O,1.426,66.96,-0.2722,-0.053,0.2192,1134.4094,0.123549,30.565,-1590.6995469871,-1599.755756875,-1608.645676878,-1481.49227319
CC1CNC(C=C1)C#N,4.4801,82.02,-0.2408,-0.0039,0.237,1351.1007,0.161064,32.46,-1875.6921719721,-1887.206334613,-1897.875242631,-1747.021451522
C#CCOC(=O)NC=N,3.8858,71.65,-0.259,-0.0056,0.2535,1529.2304,0.110773,32.377,-1510.127391387,-1517.507524736,-1525.804448734,-1409.852708205
CCC1CNC1C#N,4.5178,72.19,-0.2495,0.0156,0.2651,1068.2445,0.154637,30.094,-1711.030672827,-1721.81567001,-1731.891582023,-1591.2479898531
CN1N=C2ON=NC2=N1,4.7806,76.06,-0.2274,-0.0955,0.1319,1104.871,0.077565,26.484,-1202.89082737,-1208.783764389,-1215.301072863,-1119.406402501
CN1C=CC2(CN2)C1=O,4.2129,77.4,-0.2076,-0.0166,0.191,1089.0671,0.136736,30.669,-1698.140382949,-1708.082635545,-1717.565551553,-1582.2470007571
c1cc(nc(c1O)F)N,2.0874,69.54,-0.1995,-0.0155,0.184,1114.9331,0.101953,29.358,-1476.950363048,-1484.693824108,-1492.3977521011,-1380.201652937
OC1CC2(CN2)CC1=O,2.3274,71.98,-0.2512,-0.0325,0.2187,1193.5422,0.147827,31.51,-1750.403725032,-1761.2935162181,-1771.369428231,-1627.907693142
NC1C(=O)NC=C1C#N,3.5072,72.7,-0.2427,-0.0575,0.1853,1142.138,0.102559,29.578,-1484.267745497,-1491.61399336,-1499.317921353,-1388.21933543
CCc1cn(nc1N)C,1.7281,84.46,-0.1922,0.0371,0.2293,1352.0621,0.171875,35.253,-1897.660007044,-1909.2871213051,-1920.549025328,-1763.3511182291
CCN1C(=NCC1=O)C,3.1654,77.62,-0.2376,-0.0067,0.2309,1182.057,0.159226,33.304,-1857.41408982,-1868.545471971,-1879.21375248,-1729.040181127
OC(C=O)C(O)C#C,1.833,60.18,-0.2708,-0.0486,0.2222,1008.2292,0.103693,30.361,-1385.8580190631,-1392.965813506,-1400.670369008,-1292.758273787
CC1=CCOC2(C1)CC2,1.2838,85.0,-0.233,0.0292,0.2622,1213.7369,0.182633,33.7,-2039.01519442,-2052.325915328,-2064.180815356,-1896.9797872881
NC(C#N)C1(O)CCC1,5.6946,75.02,-0.2576,0.0264,0.284,1161.4827,0.158896,35.321,-1809.802471954,-1820.772584292,-1831.44149231,-1681.218975255
CCN1CC2CC2C1=O,3.6635,79.8,-0.2328,0.0314,0.2642,1184.6654,0.172574,32.097,-1951.341519467,-1963.7668251761,-1975.028729199,-1816.202436245
C1COC(=O)OCO1,5.0155,53.91,-0.2769,0.0221,0.299,787.7183,0.108458,24.299,-1374.4109998851,-1382.6081499521,-1390.312705454,-1280.1026722751
C#CC12CC(O1)C2C#N,4.8332,73.79,-0.268,-0.0119,0.2561,1047.7546,0.099467,29.045,-1489.2677372091,-1496.9089143021,-1504.612842295,-1393.3743218651
N#CC1OC2CC1C=C2,4.5558,72.05,-0.265,-0.0119,0.2531,940.8449,0.126856,26.885,-1679.645810192,-1689.657716287,-1698.547008781,-1569.65728769
c1cnn(n1)C(=O)C=O,5.0096,64.92,-0.2739,-0.1096,0.1642,1133.365,0.077564,25.247,-1283.301085648,-1289.303209233,-1295.821145216,-1200.632422479
CC12CC(C1)OC(=N)C2,3.3146,80.11,-0.2474,0.0281,0.2755,1086.2345,0.172363,31.792,-1936.2524380531,-1949.0925272111,-1960.354431234,-1800.1915441101
CCC12OC3=NCC1C23,3.8241,77.18,-0.214,-0.0507,0.1634,1068.623,0.145939,30.885,-1719.244138128,-1730.259431114,-1740.335343127,-1596.692257937
CC1OC(C)C(=C1)C#N,3.3786,81.85,-0.2557,-0.0501,0.2056,1259.4914,0.146824,32.836,-1822.4674861011,-1832.825149655,-1842.901061668,-1700.93217049
OCC1C2CC(C#C)N12,2.0619,77.67,-0.2326,0.0262,0.2588,1161.0593,0.146554,33.151,-1738.1560043701,-1748.6253645261,-1758.701276539,-1616.358389997
CC(C)(CC(=O)OC)O,2.9648,75.94,-0.2545,0.0026,0.2571,1481.0972,0.179151,38.684,-1966.0384077561,-1977.9868066251,-1989.841706653,-1825.533495075
c1nc2c(o1)NCC2,2.5241,63.24,-0.1918,0.0164,0.2082,783.6682,0.111105,22.765,-1422.451833907,-1431.1629138451,-1438.867469347,-1327.342804813
OCC1C2NC1C2=NO,1.3026,74.03,-0.2366,0.0172,0.2538,1356.9223,0.135634,31.882,-1550.2151763431,-1559.942820861,-1569.42510936,-1434.5502074271
C#CC(=O)C(=N)NC=O,3.9909,70.35,-0.2567,-0.1084,0.1484,1341.7761,0.087208,30.504,-1386.515020986,-1392.520909625,-1399.631841613,-1298.164891331
[NH3+]C1CC1CC([O-])=O,6.5701,64.17,-0.2392,0.0354,0.2746,965.8274,0.143682,28.998,-1612.8349269621,-1623.1248195441,-1632.6083630611,-1498.9828315471
CCC(C)C1=CNN=N1,3.9019,80.84,-0.2481,0.003,0.2511,1419.1409,0.171856,33.521,-1886.4351260521,-1898.485181379,-1909.747085402,-1751.5683817361
C1C2OC3CCC(C3)C12,1.4391,79.63,-0.2243,0.0745,0.2988,945.1956,0.186757,29.514,-2037.748881258,-2052.113817286,-2063.968717314,-1894.480418941
CC1(CO)CC(O)CO1,3.1018,74.17,-0.2455,0.0646,0.31,1215.888,0.181781,36.034,-1938.8459327501,-1951.5774628511,-1963.43173537,-1797.08537456
CCC#Cc1cnc[nH]1,3.726,90.91,-0.2075,-0.0021,0.2054,1814.6499,0.13749,31.124,-1755.449524901,-1765.0692378711,-1774.552153879,-1641.2943426391
CC1OC1CC(O)C#C,1.4312,77.87,-0.2561,0.0256,0.2818,1554.7783,0.155641,36.67,-1824.3694658801,-1834.8695739771,-1845.537854486,-1697.4821260081
CC1CCN1CC=O,3.1302,72.86,-0.22,-0.0213,0.1988,1188.0966,0.163909,31.003,-1765.426918001,-1776.872054652,-1787.54096267,-1639.5636728171
CN1C2C=CC(C)(O)C12,2.3964,79.95,-0.2193,0.0006,0.22,1037.2613,0.169876,34.693,-1907.88463869,-1920.1248292441,-1931.386733267,-1772.101103725
CCCNc1cnno1,5.6088,78.13,-0.2187,-0.0095,0.2092,1730.3562,0.146562,32.962,-1692.3735752391,-1702.4827452291,-1712.558657242,-1571.227942717
CC1CCC(=O)C11CN1,4.2773,79.19,-0.2294,-0.0193,0.2101,1128.6574,0.171677,32.888,-1933.1268157241,-1945.5797318291,-1956.841635852,-1797.59993194
c1nnon1,1.9641,28.86,-0.3379,-0.0815,0.2563,240.038,0.033459,10.694,-562.327130134,-565.531191088,-568.493033568,-525.182989897
COCC1CC2OC12C,1.2291,79.7,-0.2451,0.0892,0.3342,1457.9828,0.180395,35.104,-1959.7495125581,-1972.3724836021,-1984.22738363,-1818.735062569
CN(CCCO)CC#N,5.0097,81.11,-0.2366,0.0223,0.2589,2059.3273,0.18082,37.573,-1931.4639168741,-1943.315051848,-1955.169951876,-1791.449716231
OC1C2CC1N=CO2,2.4472,59.77,-0.244,0.0133,0.2572,741.5895,0.121192,24.69,-1463.6396421401,-1473.098085297,-1481.395636804,-1361.7692035711
CCCOCC1(C)CN1,2.501,87.23,-0.2338,0.0832,0.317,1974.7383,0.215743,39.109,-2162.0025658571,-2176.468530834,-2190.102418877,-2002.227479295
OCC1CC=CCC1O,0.1711,79.38,-0.2431,0.0232,0.2663,1251.6536,0.183408,34.962,-1992.917755771,-2005.85761886,-2017.712518888,-1851.141509856
CNC12CC1OC2=N,1.7208,66.24,-0.2314,0.0192,0.2506,895.2766,0.130683,28.218,-1511.076812504,-1520.5415307511,-1529.432078263,-1403.754575743
CC1C2OC3C4C3C2C14,1.3784,76.38,-0.2241,0.0834,0.3075,887.6364,0.161651,27.933,-1884.435254869,-1897.184982731,-1907.853890749,-1754.400329853
CCOCCC(=N)OC,1.8161,82.07,-0.2451,0.032,0.2771,2293.7546,0.191698,38.074,-2000.7904836851,-2013.36890159,-2025.816797623,-1854.5978294281
C#CCC1COC1,1.4936,62.1,-0.2477,0.0462,0.2939,875.4879,0.124159,25.587,-1450.553569454,-1459.3016724231,-1467.599851439,-1353.2055882481
CC1=C(CCC1O)C#N,4.4078,81.72,-0.2552,-0.0377,0.2175,1256.2696,0.147441,33.337,-1826.8104758901,-1837.0570703511,-1847.132982364,-1705.2437848291
C1OC11C2CC1C1OC21,3.5435,70.71,-0.2546,0.0844,0.339,892.4071,0.137176,26.955,-1685.9127425751,-1696.9970615511,-1706.479977559,-1568.880431548
c1(=O)[nH]nno1,2.925,33.27,-0.2987,-0.059,0.2397,392.3951,0.038735,14.809,-686.090730204,-689.574032663,-693.128243639,-640.578129943
OC1C2C1C1(CC1)C2=O,2.2733,74.76,-0.2372,-0.0112,0.2261,1142.427,0.134947,31.092,-1715.5819956041,-1725.63092473,-1735.113840738,-1599.8310579551
CC#CC1(C)OC1C,2.0105,77.9,-0.2419,0.0363,0.2782,1209.3101,0.150186,33.739,-1744.0376462271,-1753.9617010621,-1764.037613075,-1625.9517475891
CC(C)(C)C,0.0003,56.01,-0.3145,0.0737,0.3882,486.2719,0.158836,26.084,-1502.938020774,-1513.665914638,-1523.151340682,-1395.393018318
OCC12COC(=N)C1O2,2.1275,66.58,-0.2674,0.0001,0.2676,1166.4476,0.124566,29.665,-1566.1011941871,-1575.306123708,-1584.196043711,-1456.775948698
CC1C2CC1C21CCC1,0.104,90.39,-0.2758,0.0947,0.3705,1253.7965,0.206955,33.64,-2178.1377047741,-2193.3573080601,-2206.398200098,-2022.8963707371
Cc1c(=O)nnon1,2.4591,56.6,-0.266,-0.1125,0.1536,784.888,0.069424,24.516,-1077.772435369,-1083.188465548,-1089.113405526,-1003.139652454
CC(C#N)N1CC1C#N,5.6828,74.23,-0.2813,-0.0062,0.2751,1179.7484,0.123368,31.879,-1622.438324698,-1631.033315471,-1639.922607965,-1514.035517439
CCC1OCC1C#N,2.7858,68.62,-0.2676,0.0167,0.2843,1037.8116,0.141952,29.2,-1651.094778201,-1660.986202568,-1670.469746085,-1538.410477035
CC12NCC11OC2C=C1,1.8117,76.74,-0.2296,-0.0046,0.2249,889.3655,0.146889,30.519,-1699.660209747,-1711.1329567941,-1721.208868807,-1576.138200642
C(CCNC=O)CC=O,3.229,78.55,-0.2497,-0.0227,0.227,2328.0267,0.168897,35.639,-1899.5952448001,-1910.667641105,-1921.929545128,-1767.4098464411
OC1=CN=C(O)C(=N)N1,3.3143,71.19,-0.1904,-0.0275,0.1629,1094.7945,0.102934,29.395,-1430.424963261,-1438.147716524,-1445.851644517,-1333.363126159
CC1N2CC2C1(O)C#N,3.2135,72.61,-0.2541,0.0028,0.2569,1052.2589,0.134941,32.446,-1664.502763004,-1674.1921294731,-1683.674417972,-1548.674014239
c1c(nncn1)CC=O,1.9074,71.09,-0.2476,-0.0848,0.1628,1251.661,0.101121,26.606,-1461.3906498841,-1469.0519072651,-1476.755207749,-1365.7432180681
CN1CC1C1(O)CC1,2.5138,71.37,-0.2198,0.0678,0.2876,948.1477,0.163615,32.554,-1738.728920087,-1750.130131108,-1760.799666635,-1612.385003009
CC(=O)NC(=N)COC,5.8876,76.15,-0.2441,-0.0114,0.2327,1794.7832,0.156455,36.035,-1778.356113437,-1788.459635846,-1799.128543864,-1652.305243062
CCN1CC(O)C1C=O,3.5842,77.12,-0.2346,-0.033,0.2016,1387.1253,0.16865,35.142,-1860.953868089,-1872.594787548,-1883.856691571,-1726.5910135
NC(=O)C1(O)CCOC1,2.3113,67.58,-0.2476,0.0277,0.2753,1117.3286,0.148113,33.231,-1723.657408925,-1734.107943811,-1744.183855824,-1601.453796229
CC1CCC2CC1C=C2,0.1703,88.6,-0.2308,0.0201,0.2509,1069.9431,0.209828,32.436,-2234.162963312,-2249.8011151011,-2262.842007139,-2078.164225912
CC(CO)(CCO)C#C,1.6188,80.57,-0.2592,0.0434,0.3026,1421.6567,0.179199,40.257,-1959.5581223131,-1971.2912855951,-1983.146185623,-1819.383279366
CC(=O)N1C2CC(O)C12,3.5282,73.93,-0.2424,0.0008,0.2432,1243.334,0.146174,32.519,-1737.648977098,-1748.090726858,-1758.166011362,-1615.963059327
CC#CC(C#C)C#N,4.0602,71.86,-0.2743,0.011,0.2852,1215.2072,0.092399,30.148,-1414.2095031921,-1420.0986751571,-1427.210234654,-1329.6551754781
COC1C2C3OC1(C)C23,2.2039,75.0,-0.2273,0.0776,0.3049,1059.6558,0.157578,32.027,-1815.0973928961,-1826.704426869,-1837.373334887,-1686.3112107901
CC1=C(F)C(=N)N=NO1,2.4237,69.3,-0.2468,-0.085,0.1618,1036.548,0.086453,28.746,-1289.9614661741,-1296.505130026,-1303.616062014,-1200.3763988071
CC1(O)CC(O)C1=NO,1.9301,71.73,-0.2479,-0.0121,0.2358,1183.8373,0.144308,36.386,-1661.7090929361,-1671.586084596,-1681.6619966091,-1539.827392357
CC1CN=C(N1)C(N)=O,1.7725,74.2,-0.2223,-0.0258,0.1964,1264.2782,0.149067,33.044,-1740.819780075,-1751.2358019661,-1761.311713979,-1618.532708682
CC1C=CNC(=O)C1O,3.5165,73.63,-0.2278,-0.015,0.2128,1054.3826,0.148888,32.242,-1783.377440455,-1794.1630651471,-1804.23897716,-1660.7025685
CC1C2CC1(C2)NC=O,3.3146,80.46,-0.2469,0.0263,0.2732,1124.4968,0.171347,32.971,-1914.1948691941,-1926.5160084091,-1937.777912432,-1779.1160268361
O=C1C=CN2CC12C#C,2.9935,75.05,-0.249,-0.0602,0.1888,978.7365,0.100429,28.43,-1526.24621507,-1534.066232228,-1541.770160221,-1430.017082411
CC(C)NC(C)(C)C#N,4.2672,86.43,-0.2316,0.0365,0.2681,1400.5602,0.202913,41.466,-2125.671049775,-2139.0733869971,-2152.113651526,-1971.967112788
CCCn1cc(nc1)C,3.7815,86.51,-0.2102,0.0381,0.2483,1670.0761,0.18318,34.651,-2023.91732788,-2036.512688528,-2048.366961047,-1883.253027913
CC1C(C)C1CCC=O,2.8589,87.33,-0.2449,-0.0185,0.2264,1729.5019,0.20328,38.349,-2165.6226652781,-2179.2741235731,-2192.315015611,-2012.9490980691
CC1OC(=N)C1N,1.6311,58.28,-0.2475,0.0213,0.2688,723.7905,0.125617,26.422,-1387.0295783661,-1395.76199361,-1404.060172626,-1288.425951651
CC1CC(O)CC2OC12,2.3969,77.91,-0.2556,0.0736,0.3292,1209.7858,0.183301,33.899,-1988.0627186381,-2001.293118394,-2013.148018422,-1845.864159166
CCOC=NC(C)C=O,4.1868,81.87,-0.2392,-0.0194,0.2198,2053.0592,0.166846,36.886,-1879.757802783,-1890.7297976481,-1901.991701671,-1746.9273251721
CCC(C)C(O)C#N,3.4102,72.0,-0.2979,0.0123,0.3101,1206.5033,0.163438,34.589,-1787.7442755861,-1798.519860134,-1809.189395661,-1662.3466420801
CC(C)CC12CC1CO2,1.4285,86.28,-0.2288,0.0765,0.3053,1443.418,0.204495,36.577,-2143.3341731071,-2157.7179344051,-2170.758826443,-1989.2568682651
CC(=O)n1ncc(n1)O,2.0672,67.98,-0.2566,-0.0554,0.2011,1191.6012,0.101021,28.574,-1421.894605915,-1429.357570452,-1437.060870936,-1325.580132032
C1CC1(CCC#N)O,5.3065,69.09,-0.2559,0.0411,0.297,1246.4231,0.140594,31.407,-1651.301856171,-1660.9033713801,-1670.386914897,-1538.770667201
C1CN1CCC2COC2,1.6585,82.97,-0.2354,0.0779,0.3133,1816.9993,0.194356,33.577,-2014.1194023541,-2027.8097662071,-2040.257034731,-1867.0338027901
CCCN=C(C)OC=O,4.3942,81.29,-0.2568,-0.0169,0.2399,1864.334,0.16744,36.731,-1898.5686400761,-1909.513652054,-1920.775556077,-1765.889392134
CC1NC(=O)CC1C=O,3.0182,72.85,-0.2474,-0.0343,0.2131,1209.4787,0.147295,32.306,-1787.4964095311,-1797.921216548,-1807.997128561,-1665.898970529
OC1CC23CC(C2)OC13,2.6448,75.36,-0.235,0.0668,0.3018,962.5167,0.160809,29.792,-1814.7303001311,-1827.1543508221,-1837.822631331,-1684.689100025
OC(C=O)C(F)(F)F,1.8053,40.7,-0.299,-0.0617,0.2373,844.2647,0.066602,26.135,-1079.0870667241,-1084.127219012,-1090.0521589901,-1005.3924097641
CC1CC(CO1)OC=N,3.0949,78.59,-0.2539,0.0191,0.273,1506.2721,0.170463,33.397,-1879.4553434451,-1891.3359713421,-1902.5978753651,-1745.536137719
CC12OC1C1(CN1)C=C2,2.504,78.09,-0.2383,-0.0037,0.2346,1097.3484,0.147634,30.939,-1777.4769733281,-1788.5788625561,-1798.654774569,-1654.6521267221
C1Cc2c(oc(n2)O)C1,0.8917,71.0,-0.2068,0.0304,0.2372,1140.1114,0.127339,27.426,-1652.625900161,-1662.3560547151,-1671.245347209,-1542.79990249
N=C1OCC(O1)C1CN1,3.6222,69.0,-0.2544,0.0471,0.3015,1084.2926,0.137978,28.74,-1630.9285214681,-1641.113620047,-1650.596536055,-1515.175073783
OCC1OC1C=O,1.2588,51.79,-0.2671,-0.0473,0.2198,875.7086,0.099656,24.878,-1242.989907488,-1249.979730239,-1257.091289736,-1158.2874876501
Cc1c(nc([nH]1)C)OC,2.6039,81.82,-0.1788,0.036,0.2147,1318.147,0.15842,34.799,-1845.092950605,-1855.684675016,-1866.353583034,-1717.7324689471
COc1[nH]ccc(=O)n1,6.2749,70.66,-0.23,-0.0193,0.2107,1152.6717,0.11429,28.861,-1553.896144137,-1562.2646041611,-1570.561528159,-1451.068126834
COC(=O)CN1CC1,2.0452,65.95,-0.2371,0.015,0.252,1222.359,0.140702,29.767,-1595.835080643,-1605.483659027,-1614.967202544,-1483.530422422
c1cnn(c1C#N)C=O,3.1918,71.34,-0.2903,-0.0892,0.201,1065.9659,0.079037,25.461,-1354.889194895,-1361.0582358741,-1367.576171857,-1271.649498536
CC(C)n1nc(nn1)N,2.4947,75.16,-0.228,-0.0089,0.2191,1289.8577,0.148565,32.84,-1656.715376314,-1667.07178485,-1677.147696863,-1534.620950184
OC1C2CC2CC11CN1,2.082,77.22,-0.2377,0.072,0.3096,1040.409,0.17331,31.787,-1907.6254774731,-1920.51011977,-1931.772023793,-1771.412098843
Cc1c2cn[nH]c2[nH]n1,2.0277,72.68,-0.2227,0.0066,0.2293,1033.6961,0.115913,28.023,-1525.253495832,-1533.861664294,-1542.158588292,-1421.76596657
COC1C2OC1C2O,2.1711,61.59,-0.2373,0.0582,0.2955,954.6529,0.12876,28.263,-1473.8291332821,-1483.220432976,-1492.110980488,-1366.762920193
C1CC1C12CC=CC1N2,1.5498,83.44,-0.2244,0.008,0.2324,1166.9748,0.173004,31.006,-1960.3707464681,-1973.3168846471,-1984.57878867,-1824.6229795161
CCN=COC(=O)CN,1.3174,77.67,-0.25,-0.0168,0.2332,1955.2697,0.157205,36.053,-1779.7485559081,-1790.015858166,-1800.684138675,-1652.843645784
CC1(C#N)C2CN2C1=O,5.4426,69.78,-0.2689,-0.0424,0.2265,999.8382,0.111804,29.886,-1556.470186055,-1564.6817688291,-1572.978692827,-1453.853639285
COC1CC=CC(C)C1,0.9621,88.5,-0.2398,0.0259,0.2656,1468.7068,0.206083,36.062,-2172.4706709951,-2186.9372634811,-2199.97752801,-2018.0269008971
OC1CCC11CCC=C1,1.4869,84.16,-0.2293,0.0238,0.2531,1165.3585,0.183937,33.035,-2039.240470151,-2052.673555314,-2064.528455342,-1897.2132206361
CCC1CC2C(C)OC12,1.5141,85.44,-0.2362,0.0803,0.3165,1321.7852,0.205696,35.32,-2150.2060241661,-2164.8671444421,-2177.90803648,-1995.6129069261
CCC1=CC2(O)CC2C1,1.3064,85.06,-0.2189,0.024,0.2428,1373.3861,0.182136,35.073,-2039.5611272501,-2052.5461709871,-2064.400443506,-1898.0904782181
OCCCC(O)CC=O,4.0676,76.96,-0.2439,-0.0209,0.223,2229.2223,0.178789,38.452,-1936.1683518471,-1947.788563509,-1959.643463537,-1796.8695114641
c1cc(=O)oc(c1F)N,4.0597,68.71,-0.2051,-0.0475,0.1575,1082.6715,0.088514,28.818,-1405.2097691141,-1412.0270268901,-1419.137958878,-1315.369933093
CC1(O)C2OC2C1C=O,1.9188,68.68,-0.244,-0.0309,0.213,1061.2087,0.132594,32.692,-1662.3052264861,-1671.8872889161,-1681.3695774151,-1547.0713562531
OC1CCOC=NC1,1.3402,65.61,-0.2405,0.0171,0.2576,939.4428,0.143631,28.195,-1599.7268914611,-1610.10024274,-1619.583158748,-1485.775022115
OCCC1N=COC1=O,2.4305,65.59,-0.2689,-0.0322,0.2367,1374.6686,0.124257,29.989,-1598.926189977,-1607.828032651,-1616.717952654,-1490.3232073471
CC1C2CC1C(C)=CC2,0.1915,91.16,-0.2188,0.0315,0.2502,1190.1249,0.207455,34.41,-2222.788107669,-2237.9066820061,-2250.946946535,-2067.3641685131
CC(=O)C#CC#C,3.0502,71.03,-0.2627,-0.079,0.1837,1072.1874,0.075267,25.723,-1213.416663336,-1218.436735336,-1224.362930332,-1142.630510591
CN=C1NC(C)(C)C1O,2.597,82.48,-0.2302,0.0273,0.2575,1304.5781,0.179749,38.549,-1937.560794318,-1949.560021416,-1961.414293935,-1796.580857324
Cn1cnc(c1C=O)N,3.6552,77.68,-0.2002,-0.0342,0.166,1116.616,0.125705,30.956,-1616.810196477,-1625.735884493,-1634.625804496,-1507.305483414
CC(CCO)OC(C)=N,2.0569,80.51,-0.2549,0.0329,0.2878,1661.5517,0.191477,39.393,-2009.6502832561,-2022.1703428241,-2034.6182388571,-1863.109361504
O=C1CC=CC2NC12,2.904,66.2,-0.2299,-0.0201,0.2099,798.1511,0.120733,25.127,-1527.3945565401,-1536.6936124111,-1544.991163918,-1426.1899050201
c1cnc(c(c1N)F)O,2.7155,68.94,-0.2246,-0.0006,0.224,1044.1346,0.102346,29.105,-1475.438693867,-1483.218550449,-1490.922478442,-1378.646685635
OC1C2NC11C=CCC21,2.4521,77.21,-0.2294,0.0018,0.2312,977.0663,0.150137,28.62,-1740.375503703,-1752.16200525,-1762.237917263,-1616.742425505
c1conc1CCC#N,4.7768,71.4,-0.2785,-0.0216,0.2569,1546.8081,0.11345,28.175,-1573.0395612,-1581.357192995,-1589.654116993,-1471.205518153
OC1CCC=C1C#N,3.8378,69.69,-0.2683,-0.0452,0.2231,943.6968,0.119896,27.276,-1544.6065009011,-1553.2573399751,-1561.554891482,-1444.3004422691
NC12CC1NC2C#N,5.99,65.54,-0.2215,0.0189,0.2404,866.3341,0.119881,28.034,-1447.354528572,-1456.02795797,-1464.325509477,-1346.413430832
CC1(O)C2NC11COC21,1.5256,73.44,-0.2288,0.0393,0.2681,941.7774,0.145747,31.998,-1637.890106314,-1648.882181467,-1658.95809348,-1514.685616763
CC12CC(O)(C1)CC2,1.3436,74.44,-0.2492,0.0779,0.3271,911.7744,0.178026,30.978,-1889.836852341,-1902.8815094331,-1914.144040965,-1755.755121784
COc1ccc(=O)on1,4.8577,68.36,-0.2547,-0.0815,0.1732,1214.6148,0.100381,28.176,-1450.220362175,-1457.809456021,-1465.513384014,-1354.000642151
C1CC(=O)C(=O)C(=O)C1,5.3191,66.44,-0.2415,-0.1166,0.125,1082.9805,0.111745,29.097,-1586.4531935841,-1594.7331748391,-1603.030098837,-1484.5018063541
CCC1(CCC1)CC=O,2.6912,85.63,-0.2455,-0.0211,0.2244,1345.1961,0.204305,36.97,-2166.81367736,-2180.9759279811,-2194.016820019,-2013.015614023
OCC12CC3C(CC13)O2,2.3674,74.4,-0.2472,0.0776,0.3248,1019.403,0.160853,29.647,-1833.0818008361,-1845.4186277761,-1856.087535794,-1703.4321663461
CC1COC2=COC=C12,2.149,74.0,-0.2059,0.0201,0.2261,1083.4697,0.137979,28.603,-1748.5720262611,-1759.0464064891,-1768.528694988,-1632.49603895
CC1CC(C)(O)CC=C1,1.263,86.93,-0.2397,0.0262,0.2659,1253.4665,0.205452,37.621,-2181.15225801,-2195.6565010361,-2208.697393074,-2026.0759588401
C1OC2OC1C1OC21,2.1423,54.56,-0.2584,0.0832,0.3416,653.5267,0.109655,21.476,-1388.9183804561,-1398.080011856,-1405.784567358,-1293.295421491
CC12COCC3C1CC23,1.2961,82.07,-0.2405,0.096,0.3365,1018.0051,0.184991,30.688,-2010.7101459571,-2024.72681449,-2036.581714518,-1867.756693158
CCOC1OCC(C)=C1,1.2058,83.05,-0.2454,0.0165,0.2618,1599.4936,0.181005,35.126,-1995.009870777,-2007.527420309,-2019.382320337,-1854.354355936
CC1C2CC2(CO)C1=O,3.1995,76.35,-0.2417,-0.0155,0.2263,1189.9035,0.158313,33.634,-1856.3479520291,-1867.5615378591,-1878.230445877,-1728.0807198661
N#CC1=CC2OCC1O2,2.5945,68.53,-0.2696,-0.0652,0.2044,993.7756,0.103233,25.286,-1500.6061973301,-1508.958969629,-1516.662897622,-1403.738260509
CC12CC1CC21CC1,0.3442,79.13,-0.235,0.0942,0.3292,901.0028,0.177107,30.772,-1916.41876109,-1929.3674093051,-1940.629940837,-1782.872923219
CC1CC2C1C21CCO1,1.5509,83.05,-0.2202,0.0791,0.2993,1280.0765,0.182566,32.643,-2007.0310606901,-2020.4045324981,-2032.259432526,-1865.2284593971
CC12COC1C(=O)C2O,2.7684,68.38,-0.2361,-0.0448,0.1913,1021.7525,0.133774,31.888,-1666.3677197521,-1675.9849226861,-1685.467211185,-1550.992659994
CC1CC2(C)C3OC2C13,2.0515,81.54,-0.2266,0.0768,0.3034,1095.6827,0.182938,32.421,-2010.4346695061,-2024.0949129271,-2035.949185446,-1867.8803124311
COC1CC1(O)CC=O,3.5638,73.09,-0.2311,-0.0191,0.2121,1483.8283,0.155277,35.7,-1794.3958709861,-1804.9555924381,-1815.6245004561,-1667.197914159
O=C(C#C)C1CC2OC12,2.9728,71.28,-0.2544,-0.0601,0.1942,1058.281,0.110448,29.694,-1565.9229816311,-1574.1615472921,-1582.45847129,-1464.252090924
CC1CC2(CC3NC23)O1,0.7176,79.23,-0.2292,0.0725,0.3017,1216.0232,0.170971,32.051,-1889.63667697,-1902.272198194,-1913.534102217,-1754.1129307311
CC12CC1C(=O)C(=O)N2,6.188,70.84,-0.2355,-0.0629,0.1726,1063.3757,0.124462,30.227,-1652.6120949631,-1661.8973456361,-1670.7872656391,-1543.0772614681
CC1NC11CCCC1=O,2.4456,80.42,-0.2427,-0.0235,0.2192,1168.1592,0.17185,32.799,-1940.651276143,-1953.048343947,-1964.309620461,-1805.210988601
OC12CC3C4C(C1)C4C23,1.2246,76.86,-0.2398,0.0788,0.3186,897.0016,0.161622,28.833,-1889.656129749,-1902.3763646881,-1913.045272706,-1759.49131037
N#CC12CCC=CC1O2,4.4078,74.74,-0.2627,-0.0252,0.2375,1069.8831,0.125654,28.673,-1681.4706063641,-1691.0363535601,-1699.926273563,-1571.9144375631
c1c(non1)N=CN,5.9169,62.61,-0.2384,-0.0375,0.2009,1042.6656,0.084523,24.665,-1170.083401832,-1176.312683675,-1182.831247167,-1088.752587851
Cc1cn(nn1)C(=O)C,0.9964,74.19,-0.2635,-0.059,0.2045,1281.2993,0.123329,30.554,-1602.211199592,-1610.922907039,-1619.812827042,-1493.6527701011
C1C2OC3CN4C(C12)C34,0.982,72.94,-0.2246,0.0674,0.292,879.1485,0.150872,27.093,-1752.9024658701,-1764.924283292,-1774.999567796,-1629.050387031
CC(=O)C1(CC1)C2CC2,2.845,83.36,-0.2401,-0.0109,0.2293,1205.8392,0.181402,35.432,-2034.2662063081,-2047.123865718,-2058.978765746,-1893.00012521
CC(C)(CO)C1CCC1,1.3492,88.51,-0.263,0.0729,0.3358,1427.8056,0.227605,40.285,-2283.0797998981,-2298.610647648,-2312.8369041871,-2115.909519771
NC1C(C#N)C1(N)CO,4.422,73.54,-0.2359,0.0255,0.2615,1207.2536,0.147414,36.157,-1689.582415207,-1699.353985355,-1709.429897368,-1567.779153253
OC1=CC=C(N1)OC=N,3.3095,72.15,-0.1866,0.0149,0.2015,1421.0275,0.112522,30.939,-1526.221742219,-1534.209931789,-1542.506228278,-1424.0256264791
C#Cc1nnon1,2.5783,49.38,-0.296,-0.088,0.208,637.2897,0.042374,18.783,-841.086080713,-844.841722078,-848.988929059,-787.621686404
C(CO)C(CCO)C=O,0.861,76.46,-0.2505,-0.0238,0.2268,1869.4879,0.179004,38.468,-1933.0094715411,-1944.532419308,-1956.387319336,-1793.890726241
CCN=COCC(=O)C,4.1073,80.83,-0.2376,-0.0256,0.212,1768.3315,0.166967,36.925,-1882.5470802881,-1893.590611179,-1904.852515202,-1749.392808033
N#CC1CC2NC2C1,5.4544,68.37,-0.2564,0.0361,0.2924,949.9404,0.133426,25.919,-1590.491841508,-1600.446644284,-1609.336564287,-1483.071085834
CC1NC2C1C2(O)C#N,3.2372,75.05,-0.2398,0.0064,0.2462,1205.4459,0.135518,32.262,-1666.947538068,-1676.7103230901,-1686.192611589,-1551.067961074
CNC1C(C)C1(O)C#N,4.6212,78.12,-0.223,0.011,0.234,1296.8009,0.157316,36.709,-1802.4963846671,-1812.960097242,-1823.62900526,-1674.609422958
C1=C2C3C4C1N1C4C3C21,2.4615,73.7,-0.21,-0.0535,0.1565,686.4518,0.126623,23.358,-1609.708049615,-1620.6631017371,-1629.55302174,-1498.6866472991
OC1C2CCC=CC12,1.5869,72.3,-0.2278,0.0102,0.238,837.8447,0.156067,28.024,-1759.821380104,-1771.416491406,-1781.492403419,-1639.121906481
CN1CC23CC(C12)C3=O,2.7022,78.89,-0.2242,0.0041,0.2283,1086.551,0.147561,29.878,-1726.712750246,-1737.967124161,-1748.043036174,-1603.797542344
OCC12NC1CC2C#N,5.5871,72.86,-0.2544,0.0292,0.2836,1111.6732,0.136401,31.321,-1664.433109505,-1674.215974815,-1683.698890823,-1548.983376176
CCOC(C)(C)CC#C,1.4565,87.99,-0.2477,0.0544,0.3021,1462.2969,0.200897,41.834,-2145.310198948,-2158.58075928,-2171.621651318,-1992.331662365
N#CCC1OC1C#N,3.7937,59.73,-0.3219,-0.0264,0.2955,1064.8895,0.083101,25.568,-1285.981804096,-1291.9481596681,-1298.46672316,-1205.893457935
C#Cc1cccc(=O)[nH]1,4.0019,84.7,-0.2187,-0.0627,0.156,1170.658,0.102317,28.475,-1577.140960024,-1584.950937038,-1592.654865031,-1481.019758913
Cn1cnc(c1C#C)N,2.3576,83.72,-0.1831,0.0026,0.1857,1134.1563,0.124656,32.904,-1636.322588832,-1644.916324587,-1653.80624459,-1527.522568376
CC(=O)NCC#CC#N,4.736,81.92,-0.2671,-0.0513,0.2158,1932.1502,0.111019,32.795,-1577.0342834941,-1584.200436274,-1592.497360272,-1477.19383654
Cn1c(ccn1)C(=O)N,2.8576,73.76,-0.2514,-0.0288,0.2226,1111.2172,0.12606,30.707,-1615.115294668,-1624.037845139,-1632.927765142,-1506.027247581
C#CC12C3COC1CN23,0.5093,76.09,-0.2355,0.0167,0.2521,983.1535,0.125156,28.179,-1622.3661611631,-1632.1760093601,-1641.065301854,-1512.4843151911
CCC12CC1(O)C(=O)C2,3.4264,77.49,-0.2335,-0.0073,0.2262,1237.4262,0.157194,34.55,-1858.0830144141,-1869.1434880481,-1879.812396066,-1729.9688944471
c1cc(c(c(c1)F)F)O,0.8546,64.13,-0.2331,-0.0034,0.2297,1040.1168,0.088681,27.504,-1436.8914435061,-1444.0030030031,-1451.1133074821,-1347.1344386731
CC1C(CO)OC1=O,3.0118,60.68,-0.2752,0.0038,0.279,1006.2062,0.129834,29.073,-1551.3672828671,-1560.475576002,-1569.366123514,-1444.750366222
CC(O)C1(CC1)C(C)=O,2.1676,78.81,-0.2422,-0.0115,0.2307,1224.7006,0.179645,38.036,-1993.1467965561,-2005.4102049431,-2017.265104971,-1852.1762721971
CC1CC2C=CC(=O)N12,4.1328,77.55,-0.2371,-0.033,0.2041,1012.0679,0.149399,29.539,-1819.4090072351,-1830.6502034611,-1840.726115474,-1696.6406364391
c1nc(no1)C#N,4.1925,46.41,-0.3241,-0.0819,0.2422,627.7821,0.045022,17.121,-900.920318881,-904.876135617,-909.023342598,-847.346110497
CCc1ccn(n1)CC,1.9152,87.13,-0.2283,0.0293,0.2576,1519.868,0.183396,34.483,-2014.687925508,-2027.3598422541,-2039.214742282,-1874.164815066
CN1CC1C(=O)C1CC1,1.7246,83.43,-0.2255,-0.0274,0.1981,1377.7039,0.170155,33.825,-1910.117315712,-1922.1422706791,-1933.404174702,-1775.628331814
NC(=O)C1CC1NC=O,4.9512,72.91,-0.2356,0.0092,0.2448,1351.6405,0.13589,33.025,-1670.799815819,-1680.124599559,-1689.607515567,-1555.995161742
CC1C2C3C4C(CN23)N14,0.2121,76.62,-0.2098,0.0873,0.2972,906.3081,0.162974,27.569,-1849.1636014881,-1861.9478423451,-1872.616122854,-1718.7220506401
CC12CCCCC1(C)O2,1.6721,85.05,-0.2498,0.0847,0.3345,1168.9689,0.205975,36.129,-2177.5647890571,-2192.2528922201,-2205.293784258,-2022.4150713341
COC(C#N)C#N,4.3677,51.87,-0.3184,-0.0403,0.2781,775.2676,0.076999,24.111,-1133.491469515,-1138.662143675,-1144.588338671,-1061.920303011
COC1CC(=O)C1OC,2.8711,73.94,-0.2271,-0.0245,0.2026,1306.5305,0.155836,34.503,-1793.6742356361,-1804.376401631,-1815.045309649,-1666.0840856841
Cc1cc[nH]c1N(=O)=O,4.4213,75.65,-0.2427,-0.0725,0.1702,1080.9746,0.113253,28.8,-1495.4838413631,-1503.88179431,-1512.178718308,-1392.647038934
C(CC(=O)N)C#CC#N,5.8404,80.95,-0.2669,-0.0375,0.2294,2129.4266,0.111263,33.214,-1582.492984285,-1589.603916273,-1597.900840271,-1482.651909822
CC1=CC2NC11COC21,0.7023,77.74,-0.2243,0.0014,0.2256,942.0953,0.147485,29.944,-1702.247429354,-1713.624795033,-1723.700707046,-1579.0636476
OC1C2C3CN=C1N23,2.1845,61.89,-0.2537,-0.0527,0.2011,697.3605,0.10881,23.087,-1349.2648317281,-1358.130906389,-1365.835461891,-1253.7918474141
C1N=COC2C3NC3C12,3.77,71.23,-0.2316,0.0403,0.2719,922.1971,0.139479,26.656,-1662.075558192,-1672.957191761,-1682.440107769,-1545.301780873
OCC12OC1CC2=NO,2.9962,69.25,-0.2586,-0.0089,0.2497,1161.9431,0.1223,31.776,-1514.0072795341,-1522.830056074,-1531.719976077,-1405.054146882
CC1OC11CNC1=N,3.9265,67.88,-0.2363,0.0155,0.2517,939.8087,0.129965,28.812,-1520.725390888,-1530.063352317,-1538.953899829,-1413.401899109
O=C1CNC2CC12C#N,5.2433,71.0,-0.2389,-0.0391,0.1998,1025.8976,0.114154,28.488,-1572.516846203,-1581.1262696831,-1589.423193681,-1469.553286956
CCC1(C)CCC(=O)C1,2.9283,85.1,-0.2341,-0.012,0.2222,1349.423,0.204814,37.202,-2193.9113985071,-2208.2844921521,-2221.32538419,-2039.4632358461
O=CC1(CNC1=O)C#C,3.0219,70.37,-0.2527,-0.0451,0.2076,1040.3741,0.09847,31.047,-1492.464268055,-1499.4045175951,-1507.108445588,-1397.323863511
O=CN1CC1CN1CC1,4.5904,78.55,-0.2412,0.0089,0.2501,1426.0448,0.158754,32.026,-1785.748796966,-1797.056509146,-1807.725417164,-1657.6516197421
c1c(nc([nH]1)N)C#N,7.7108,64.29,-0.2231,-0.0126,0.2105,960.9007,0.086746,25.131,-1276.956342149,-1283.357561458,-1289.875497441,-1195.33561901
CC1CC(C=O)N=CO1,2.6503,73.6,-0.2455,-0.0261,0.2194,1262.3007,0.147274,31.355,-1769.1179259391,-1779.7372607461,-1789.813172759,-1647.1659443521
CC1C2COC1CCC2,1.5197,83.51,-0.2381,0.0783,0.3165,1060.9231,0.209645,32.486,-2183.362344708,-2198.855541918,-2211.896433956,-2027.3039939531
CC1(CCNC1=O)C#C,3.6368,77.74,-0.2382,0.0189,0.2571,1058.8522,0.147441,33.753,-1812.357061093,-1822.7536302051,-1832.829542218,-1690.36491893
C1C2OC3CC12CCO3,2.2559,73.55,-0.2385,0.0772,0.3157,902.2365,0.162612,28.184,-1842.6174276001,-1855.344565138,-1866.013473156,-1712.2888283721
N=C1CCC2CCC2O1,3.4177,80.24,-0.246,0.0335,0.2796,1143.2854,0.173881,30.461,-1935.921113301,-1948.852191264,-1960.114095287,-1800.154521079
CC(O)C12OC3CC1C23,2.0477,74.33,-0.2372,0.0741,0.3113,1097.9463,0.15855,32.011,-1819.3920644921,-1831.1365229361,-1841.804803445,-1690.4414750281
CC1(CC(O1)C#N)C#N,6.1356,70.22,-0.3098,-0.0309,0.2788,1171.9072,0.111436,30.777,-1566.5002899111,-1574.421963527,-1582.718887525,-1464.690719715
CC1CN2C=NC=C2C1,4.4142,81.38,-0.2103,0.0392,0.2495,1197.6121,0.163251,29.304,-1899.984927889,-1912.1629950521,-1922.831275561,-1770.446990001
CCC12CC1(CC2)OC,0.7548,87.06,-0.2385,0.0903,0.3288,1380.7683,0.204335,37.047,-2144.2936343681,-2158.4822403671,-2171.523132405,-1990.2759428811
N#CCC1=CCC2OC12,3.4636,74.08,-0.2588,-0.017,0.2418,1225.2559,0.124861,28.704,-1677.5166721551,-1686.9073443401,-1695.797264343,-1568.700963974
CC1(OCCO1)CC=O,3.6535,71.45,-0.2422,-0.0168,0.2253,1193.6105,0.156929,33.324,-1820.6389248751,-1831.675553167,-1842.343833676,-1692.8216166651
CC(C)(C)C1NC1C=O,3.1295,83.63,-0.2471,-0.0261,0.221,1341.8667,0.191636,38.245,-2045.162272584,-2058.292898409,-2070.740794442,-1897.6794598231
OC(CCC#C)CC#N,4.1849,79.33,-0.2684,0.0241,0.2925,1888.7296,0.144779,36.199,-1789.3161856311,-1798.8800503001,-1808.955962313,-1669.0967563931
O=C1CC(O1)C1CCC1,4.2889,76.32,-0.2719,0.0139,0.2858,1447.3759,0.159935,30.635,-1874.9178258661,-1886.652871675,-1897.321779693,-1746.571527569
c1c(nn(n1)CCO)N,1.4536,72.5,-0.212,0.0073,0.2194,1478.3147,0.137505,31.92,-1588.20645373,-1597.659876815,-1607.142792823,-1472.976348551
N#CC12CC3CCC1C23,4.6792,80.53,-0.2686,0.0236,0.2922,1074.56,0.150856,28.385,-1856.054277817,-1867.634328903,-1877.710240916,-1733.103301902
CC(=NO)CC(=O)CO,2.5027,72.88,-0.2494,-0.0386,0.2108,1504.1595,0.143811,36.126,-1684.9319460081,-1694.426157178,-1704.5020691911,-1564.6936915001
COC1CC(C)(O)C=C1,2.3769,81.54,-0.248,0.0144,0.2623,1402.4656,0.180663,36.471,-1987.0191711711,-1999.5888039501,-2011.443703978,-1845.7869755591
O=C1CNCC2OCC12,2.4953,70.46,-0.217,-0.0284,0.1886,1054.0176,0.149583,29.21,-1743.80986046,-1754.953792791,-1765.029704804,-1621.583029931
OCC1C2CC1C=C2,1.4313,71.99,-0.2223,0.018,0.2402,931.6166,0.155267,27.905,-1733.246373954,-1744.818267423,-1754.894179436,-1612.762135918
C#CC1C2CC1OC2,1.2754,70.65,-0.2366,0.0452,0.2818,869.8481,0.131448,26.38,-1599.6961435201,-1609.7977834021,-1618.688330914,-1492.048229588
Cc1[nH]c(c(n1)N)C#C,2.0793,86.06,-0.1795,0.0047,0.1843,1251.7632,0.124039,33.781,-1643.668209186,-1652.076202277,-1660.96612228,-1535.831415045
OCC12C3CC1(O)CC23,2.3353,74.89,-0.2392,0.0608,0.2999,1029.8996,0.159134,32.575,-1825.9338458171,-1837.537742245,-1848.206022754,-1697.158331364
CC1=NCC2CC2O1,1.6346,69.07,-0.2389,0.0347,0.2736,880.4411,0.143316,27.41,-1655.384429725,-1665.960466411,-1675.444009928,-1541.426285289
O=C1NCC2C3CN1C23,4.7585,71.2,-0.2368,0.028,0.2648,922.101,0.139766,26.951,-1682.8624213261,-1693.7258571341,-1703.208773142,-1566.015852963
CCn1c(c(cn1)N)C,1.8344,83.25,-0.1973,0.0297,0.227,1280.8322,0.171693,35.25,-1895.303710749,-1906.917019812,-1918.178923835,-1760.764526131
CN(C=O)C(=N)C1CN1,3.4147,76.07,-0.2532,-0.0245,0.2287,1347.5937,0.147647,32.909,-1699.129964642,-1709.30314055,-1719.379052563,-1577.660537476
CC12CC1(C)C(O)CO2,1.0654,77.75,-0.2269,0.073,0.2999,1081.5219,0.181668,35.708,-1985.1040137031,-1998.0294440851,-2009.884344113,-1843.0096207251
CC(=O)CCCNC=O,3.1168,78.15,-0.248,-0.0146,0.2333,2125.7542,0.16827,36.465,-1908.4650845151,-1919.431431799,-1930.692708313,-1776.2627434131
Cc1[nH]c2c[nH]nc2n1,5.1602,75.2,-0.213,0.001,0.214,1083.2755,0.116057,27.762,-1539.344210427,-1548.095450941,-1556.392374939,-1435.750004635
CC1C2N3CC2(C3)C1=O,0.9656,78.25,-0.2168,-0.0273,0.1895,1043.0807,0.147395,30.18,-1711.176882424,-1722.2925768501,-1732.367861354,-1588.5779390581
Cc1ccn(c1N)C,1.364,76.15,-0.1845,0.0543,0.2388,973.8668,0.15417,31.846,-1738.163534478,-1748.5538285,-1758.630368022,-1618.88536874
CN(C=O)C(=O)C1CC1,4.0981,76.23,-0.2548,-0.0302,0.2246,1381.0738,0.147157,32.712,-1777.501446179,-1787.750550676,-1797.826462689,-1656.237841965
CC1=CC(O)C2CC1O2,2.493,76.36,-0.2399,0.0034,0.2434,1064.228,0.160434,31.298,-1854.6580702921,-1866.615254287,-1877.284162305,-1725.256929366
CN(C)Cc1cnno1,4.402,75.39,-0.2307,-0.0386,0.1921,1363.5879,0.146597,31.684,-1678.616695432,-1689.040247431,-1699.116159444,-1556.8812044501
CC1C2OCC2=CC1=O,2.7173,75.6,-0.2409,-0.0537,0.1872,1050.1052,0.136283,29.412,-1730.1954251961,-1740.443274675,-1749.926190683,-1614.340321053
O1C2C3C4C3C1C=CC24,1.4856,73.18,-0.2384,0.0128,0.2512,774.4572,0.140201,24.583,-1772.896785137,-1784.621163293,-1794.104079301,-1655.394469869
OCCC1CC11CCO1,1.0985,79.81,-0.2222,0.0764,0.2986,1668.1636,0.181282,34.977,-1959.9967511041,-1972.6140745671,-1984.468974595,-1819.3286860831
CC12COC(=N)C1(C)N2,3.7886,77.33,-0.2407,0.024,0.2647,1069.7736,0.159545,33.133,-1818.437623303,-1829.8789949,-1840.547902918,-1689.17265183
CC(O)CCC#CCO,1.2388,85.26,-0.246,0.0381,0.2842,2454.32,0.179418,39.459,-1967.5193289961,-1979.015921385,-1990.870821413,-1829.9116253681
CC1N(C)C=CC1=NO,2.4949,86.02,-0.1807,-0.0109,0.1698,1281.2532,0.158496,34.587,-1797.968279723,-1808.9804351641,-1819.648715673,-1669.402353276
COc1cc(no1)C=O,5.0527,68.15,-0.2462,-0.0688,0.1774,1371.4883,0.099469,28.505,-1441.8851601281,-1449.1266139881,-1456.830541981,-1346.3964880891
O=CCCC(C#C)C#N,2.9928,76.43,-0.2637,-0.0374,0.2263,1623.9297,0.121022,33.589,-1664.9269590881,-1672.9854296661,-1681.875349669,-1558.106102018
c1c(nc2n1CC2)O,3.0015,64.77,-0.1938,0.0327,0.2266,868.4927,0.10958,24.437,-1415.782040746,-1424.173718603,-1431.878274105,-1321.015631566
OC12C3NC3C1C2C=O,3.3144,69.54,-0.2201,0.0056,0.2257,986.4714,0.122824,30.025,-1565.555261357,-1574.9522086321,-1583.842128635,-1455.9388516921
OCC1(O)CCC(O)C1,1.6022,73.82,-0.2493,0.0679,0.3172,1205.4037,0.182241,36.454,-1940.6914367191,-1953.403514041,-1965.258414069,-1799.1254063191
CC1CC2(CO)CC12O,0.7736,79.56,-0.2417,0.0711,0.3128,1296.5309,0.180648,36.991,-1965.2207635291,-1977.6956424491,-1989.550542477,-1823.990450444
C1CC2(CC2)C=C1,0.156,70.45,-0.2177,0.03,0.2477,725.5603,0.15001,24.898,-1665.561370687,-1676.683340203,-1686.167511229,-1553.767504792
CNc1cc(ncn1)N,3.7043,81.09,-0.2138,0.0084,0.2222,1246.58,0.138681,31.789,-1688.614796329,-1698.311065397,-1707.793981405,-1573.048346326
CC#CC(C)O,1.89,57.94,-0.2492,0.0416,0.2908,819.2949,0.117252,26.384,-1322.84544781,-1330.315942455,-1338.021752975,-1234.965322396
CC12CC1(CO)OC2,2.292,68.21,-0.2346,0.0619,0.2965,973.256,0.152614,30.786,-1683.520050758,-1694.304420432,-1704.380959954,-1563.7323477121
c1cn[nH]c(=O)c1F,3.2687,56.23,-0.2459,-0.0649,0.181,778.9313,0.073794,22.125,-1178.220938544,-1184.282047975,-1190.207615462,-1103.047242871
C1C2OC3C2C2OC2C13,1.4052,68.73,-0.247,0.071,0.3179,833.7385,0.139483,24.793,-1703.9906493561,-1715.5769755321,-1725.05989154,-1586.4726463631
CCOCc1ccco1,0.9916,80.51,-0.2213,0.0128,0.2341,1668.2665,0.158796,32.191,-1874.8412697681,-1886.0460704721,-1896.71497849,-1747.477650565
Cc1cc(oc(=O)n1)O,4.6163,69.44,-0.2455,-0.0563,0.1892,1124.6551,0.099838,29.295,-1499.0826054781,-1506.427598323,-1514.131526316,-1403.62468138
O=C1OC2C=CCOC12,5.0744,66.45,-0.2618,-0.0193,0.2425,1006.9673,0.113922,26.393,-1570.5558805781,-1579.5003938641,-1587.797317862,-1467.4950574361
CC12OC3C1C(C=O)C23,2.3371,73.03,-0.2384,-0.0343,0.204,1009.217,0.133851,29.807,-1685.5651025891,-1695.7476911321,-1705.23060714,-1569.7972221971
CC1(COC=N1)C1CN1,1.5036,75.18,-0.2443,0.0174,0.2617,1141.7465,0.160528,31.488,-1803.549972278,-1815.160771305,-1825.829679323,-1674.852268941
c1cnc-2n[nH]nnc12,0.8777,72.76,-0.2489,-0.0933,0.1556,880.651,0.081578,22.282,-1261.875418352,-1269.012078209,-1275.529386683,-1176.925759968
OC1CC1C#C,1.2269,52.51,-0.2506,0.0359,0.2864,545.6297,0.094612,23.083,-1177.931656895,-1184.58638984,-1191.105580841,-1101.419484525
COCC1NC(=O)C=C1,4.7993,75.87,-0.2411,-0.0281,0.213,1440.5104,0.147758,31.908,-1771.9599142001,-1782.3972713971,-1792.47318341,-1650.420206026
NC(=O)CC1OC1C#C,3.1278,72.11,-0.2432,0.0024,0.2456,1354.3385,0.12224,33.298,-1610.715829069,-1619.184063024,-1628.073983027,-1502.867739766
C#Cc1c(cc([nH]1)O)O,1.5274,77.53,-0.1771,0.0157,0.1928,1200.8192,0.09956,32.885,-1501.6447247251,-1508.572424085,-1516.276352078,-1405.9608973871
NC(=O)C#CC1CC1O,4.4932,78.66,-0.2479,-0.0245,0.2234,1623.6351,0.121987,34.382,-1614.763262119,-1622.6711305371,-1631.56105054,-1508.3684836601
CN=COc1ccoc1,1.9946,76.43,-0.2257,0.0048,0.2305,1581.4352,0.12371,29.885,-1631.137481965,-1640.133450989,-1649.023370992,-1522.642430883
OC1CCC(=O)C1O,0.6887,60.07,-0.2451,-0.0365,0.2086,890.2612,0.130313,29.04,-1549.87192892,-1559.216792948,-1568.10734046,-1442.97577077
OCC(=O)C1CCO1,3.4037,61.09,-0.255,-0.0327,0.2223,1043.9925,0.129096,28.414,-1527.7101935671,-1536.805309013,-1545.695856525,-1421.745258773
OCC12CC1C1COC21,2.5614,74.51,-0.2432,0.0611,0.3042,1125.0274,0.159869,30.89,-1816.9504269731,-1828.871215446,-1839.539495955,-1687.9000635781
CC12N=COC3C1OC23,0.9287,67.5,-0.2401,0.0018,0.2419,890.5281,0.125336,27.069,-1590.863326836,-1600.922296106,-1609.812216109,-1480.328243995
CC1CNC(=O)OC1C,5.1276,75.23,-0.2484,0.0549,0.3034,1151.4701,0.171982,33.872,-1914.7596272941,-1926.8542357601,-1938.1161397831,-1779.429781336
C#CC12OCC1CC=C2,2.144,79.73,-0.2441,-0.003,0.2411,1021.9515,0.135964,30.059,-1759.6111645891,-1769.8891345,-1779.371422999,-1643.930507948
CC1CC2C(C=O)N12,3.4756,70.0,-0.2464,-0.0347,0.2117,929.8775,0.141641,28.443,-1623.1574500121,-1633.4849931341,-1642.968536651,-1509.4779195721
OC1CC2(CC1O2)C#N,3.4339,68.95,-0.2693,-0.0092,0.2601,1066.0287,0.125425,28.911,-1616.3458398171,-1625.9636702601,-1634.853590263,-1506.499134349
CC12CC3C4CN(C14)C23,1.4603,81.25,-0.2208,0.0793,0.3001,928.305,0.173942,28.45,-1940.8840819821,-1954.5079298811,-1965.769833904,-1804.0067988301
CC(CC#C)OC=N,3.3572,72.25,-0.2532,0.0281,0.2813,1120.299,0.139226,32.622,-1630.9360515761,-1640.2325974111,-1649.715513419,-1518.8202735641
N#CC12OC1C1CC2C1,4.5039,72.69,-0.2785,-0.0014,0.2771,968.1173,0.126472,26.722,-1653.382048506,-1663.479295825,-1672.368588319,-1543.268651713
O=CC1=CCC(C1)C#N,4.3375,78.16,-0.2651,-0.0724,0.1927,1370.2608,0.124826,29.509,-1703.9379386001,-1713.034309064,-1721.924229067,-1595.4077470141
C1N2CCOC3CC12C3,1.9576,79.31,-0.2225,0.0798,0.3023,951.5518,0.173406,29.755,-1883.997253587,-1897.351272616,-1908.613176639,-1747.142560759
CNCc1c(onn1)N,4.3882,72.24,-0.2187,-0.0187,0.2,1243.1709,0.135684,32.893,-1570.569058267,-1579.954082871,-1589.436998879,-1455.158230496
CCNCC#N,4.2405,54.99,-0.2476,0.023,0.2706,867.8577,0.119718,23.932,-1292.244971425,-1300.218728288,-1307.923911299,-1202.904632568
OCC12CC(C1)C2=O,2.8192,64.91,-0.2456,0.006,0.2516,858.3855,0.130787,27.357,-1562.4936449461,-1572.131555677,-1581.022103189,-1455.4757500501
Cc1cc([nH]c1OC)C,1.9724,84.95,-0.1818,0.0534,0.2352,1350.6141,0.169496,36.187,-1949.2537970241,-1960.6267701401,-1971.888674163,-1815.268075344
C#CC12COC3C1CC23,1.1342,78.26,-0.2428,0.0369,0.2797,980.0808,0.136835,28.68,-1738.06815311,-1748.7910269021,-1758.273315401,-1621.7185718751
OCCNC(=[NH2+])C([O-])=O,9.5989,68.62,-0.2247,-0.0273,0.1974,1523.6541,0.135115,34.097,-1610.4648254691,-1619.4557744211,-1628.938690429,-1495.856581709
CCc1ccnc(c1)F,3.5134,77.56,-0.255,-0.0267,0.2283,1288.8003,0.136805,29.689,-1768.128344246,-1778.2249640561,-1787.707880064,-1653.2345838911
c1c(ncc(n1)F)C#N,2.9366,67.39,-0.2927,-0.0907,0.202,1155.4125,0.067165,24.056,-1283.21825446,-1288.847637699,-1294.772577677,-1206.346519433
C#CCN1C=CCC1=O,2.9673,77.11,-0.2154,-0.0045,0.2109,1211.7332,0.123457,30.988,-1679.8321803651,-1688.7704185611,-1697.660338564,-1571.582485302
CCC#CC#CC,0.1173,84.47,-0.2254,0.0015,0.2269,1516.5701,0.123048,28.915,-1519.951044782,-1527.780474575,-1536.078653591,-1424.857703413
COc1c(cn[nH]1)N,2.1885,63.47,-0.2049,0.037,0.2419,904.9442,0.120475,28.26,-1424.4140545501,-1432.7298038181,-1441.027355325,-1324.072227905
OCCC1C2CC2C1=O,2.0773,76.06,-0.2378,-0.0119,0.2259,1379.3474,0.15857,32.914,-1851.1584525991,-1862.4247491851,-1873.093029694,-1723.1924247561
CC1(CC1C=O)C=O,2.8753,68.47,-0.2611,-0.0481,0.213,1065.269,0.127793,29.855,-1594.9866884751,-1603.934339306,-1612.824886818,-1488.7330995411
NC(=O)C1(CO)CC1O,5.1004,68.91,-0.2497,0.0189,0.2686,1157.9816,0.147366,34.756,-1708.306656258,-1718.575213534,-1728.651125547,-1586.063510495
N=C1OCC2OC(=O)C12,4.8145,62.84,-0.2756,-0.0193,0.2564,958.8502,0.102665,25.616,-1473.344696334,-1481.488508136,-1489.19180862,-1376.634264272
C1CC1C12CC1C1CC21,0.2965,85.94,-0.199,0.0847,0.2837,1164.7468,0.18321,32.218,-2034.441908828,-2048.1962785991,-2060.051178627,-1892.345005814
C#CC1CCC(C1)C#N,3.7574,82.75,-0.2706,0.0279,0.2984,1411.2076,0.148408,32.327,-1852.5527775971,-1863.0867711801,-1873.162055684,-1731.7616876601
CC12CC1(C)C1(CC1)O2,1.652,83.62,-0.219,0.0819,0.3009,1133.0,0.180181,35.636,-2010.7609741861,-2023.6870320771,-2035.541304596,-1868.9608829291
CCCC1=NCC(=O)N1,3.1575,78.03,-0.2422,-0.0072,0.235,1652.2739,0.159467,33.043,-1856.7872083291,-1867.9305131511,-1878.599421169,-1728.8745187511
CC1(O)CC2CN2C1=O,2.8899,71.33,-0.2414,-0.0163,0.2251,1013.8563,0.147249,32.163,-1754.4750034241,-1765.2242325941,-1775.300144607,-1631.953871174
N#CCC12COCC1O2,4.948,68.5,-0.2692,0.0209,0.2901,1179.4496,0.124453,28.842,-1621.027684466,-1630.3072875581,-1639.197207561,-1512.016193477
C1OC2C3C4C5N4C3C125,1.3818,69.82,-0.2308,0.0565,0.2873,821.1379,0.126691,24.085,-1583.5246090811,-1594.238070238,-1603.127990241,-1472.6155308761
CN(C)c1cnccn1,2.3715,85.59,-0.2054,-0.0315,0.1739,1211.5334,0.149331,30.892,-1781.449732807,-1792.037692164,-1802.113604177,-1659.509046382
CC1(CC2CC2O)CO1,2.2078,78.93,-0.2547,0.0789,0.3337,1469.3199,0.180336,36.293,-1963.292428372,-1975.8482559531,-1987.702528472,-1822.5089016951
CC#CC1CC2CC2O1,1.4612,83.02,-0.2295,0.0448,0.2743,1353.2579,0.159155,32.358,-1889.167927747,-1900.5208205751,-1911.189728593,-1761.7434401711
N=C1NC=NC(=N1)C#N,5.3031,71.72,-0.2609,-0.1014,0.1595,1097.9367,0.080772,25.317,-1309.989043418,-1316.296136377,-1322.81407236,-1226.206551774
CC(C)C1NCC1=NO,1.0319,83.46,-0.2295,0.003,0.2325,1425.8243,0.180979,36.971,-1901.746973161,-1914.1452959831,-1926.0001960111,-1760.4112385641
CC1C2NC2COC1=O,4.6048,70.73,-0.2531,0.0133,0.2665,1037.2979,0.149446,30.267,-1757.538502362,-1768.55254033,-1778.627824834,-1634.921988744
COCC1CC1CCO,1.019,84.13,-0.2483,0.0789,0.3273,2052.1806,0.203802,38.381,-2091.0469856821,-2104.6131027531,-2117.653994791,-1938.244779128
CCc1c(c[nH]n1)C=O,2.4986,77.33,-0.2462,-0.0418,0.2043,1234.4113,0.13709,30.697,-1717.495270545,-1727.253035495,-1736.735951503,-1602.231907389
CCC(=O)N(C)CC#N,4.4474,78.27,-0.2618,0.0092,0.271,1508.3603,0.157509,35.765,-1842.3770916531,-1852.683926978,-1863.352834996,-1715.672984409
OC1C2CCC1C=CC2,1.585,81.38,-0.2338,0.0235,0.2573,1004.9167,0.186158,31.49,-2054.5096466481,-2068.3719479671,-2080.226847995,-1911.714953626
OC(C1CC1)C1(O)CC1,2.561,78.53,-0.2437,0.0683,0.312,1283.0247,0.180771,36.994,-1964.110700108,-1976.692883067,-1988.547155586,-1822.8345788661
CC1C2C3C4C=C1C2C34,1.3332,83.64,-0.1923,-0.0147,0.1776,905.3753,0.160852,28.528,-1902.915394919,-1915.6500625651,-1926.318970583,-1773.0511523511
c1c(oc(n1)N)CO,2.4334,60.95,-0.2099,0.0174,0.2274,997.5846,0.108389,27.352,-1381.093343226,-1388.795388692,-1396.499944194,-1287.00213373
O=CC1CC11CN=CO1,2.7136,70.98,-0.2474,-0.0335,0.2139,1189.7296,0.124006,28.718,-1627.6711222491,-1636.9758257011,-1645.865118195,-1518.716734579
CC1CC(=O)NC1=O,1.9064,62.2,-0.2574,-0.0187,0.2387,928.6336,0.119934,26.874,-1534.017286526,-1542.742799171,-1551.040350678,-1433.551840608
OC1CC(=CC1=O)C#N,1.4004,73.23,-0.2697,-0.1051,0.1647,1239.0833,0.101069,28.815,-1527.6367750141,-1535.111034713,-1542.814962706,-1431.9090220461
Cn1cncn1,3.1995,47.14,-0.2624,0.0091,0.2716,463.9201,0.0876,17.404,-1068.00149273,-1074.545784091,-1080.472606596,-996.904095521
CC1OC2C(O)CC12,2.5764,66.77,-0.244,0.0651,0.3092,856.1921,0.154257,28.63,-1691.9010609621,-1703.284701731,-1713.361241253,-1571.475808772
c1c[nH]c2c1C(=O)NC2,5.9788,73.2,-0.2187,0.0088,0.2275,1021.6163,0.116532,27.094,-1610.3468537771,-1619.282581937,-1627.579505935,-1506.95031332
OC(C=O)C1C2CC1O2,2.2577,69.63,-0.246,-0.0446,0.2014,1259.2564,0.134382,30.149,-1637.3127980341,-1647.3610996511,-1656.844015659,-1521.911382898
N#CCC12C3CC1CN23,4.2059,75.49,-0.2512,0.0302,0.2814,1098.6527,0.137502,28.398,-1707.414965969,-1717.8560882201,-1727.339004228,-1591.569274461
CC12C3C1N1C2C3C1=O,4.2017,71.51,-0.2389,-0.0106,0.2283,975.8582,0.124805,27.158,-1630.818079884,-1640.7553124081,-1649.645232411,-1520.806339549
OCC1=NC2C3CN1C23,3.3812,71.45,-0.2377,-0.0079,0.2298,1046.4023,0.137645,28.17,-1653.557123517,-1664.1613981081,-1673.644314116,-1536.940223448
C1CC1(CCO)CCO,0.5919,82.02,-0.2617,0.0776,0.3394,1630.1053,0.203991,39.222,-2096.1881669191,-2109.8195449261,-2122.859809455,-1943.0044348931
CN1C2CC2(N)C1C#N,4.6111,76.55,-0.218,0.0157,0.2337,1083.5789,0.147398,33.464,-1724.712879063,-1735.111330702,-1745.186615206,-1602.361174243
OCC1CNC(=O)O1,4.3936,57.07,-0.2662,0.0472,0.3134,941.8502,0.120481,26.811,-1453.6007531581,-1462.2911252991,-1470.588676806,-1352.87175346
O=C1CC2C3OC3C2C1,4.3341,70.59,-0.2352,-0.0066,0.2286,949.773,0.136728,27.726,-1730.964123721,-1741.706450292,-1751.1893663,-1614.6678807511
CC1(CCO1)C#C,1.7358,62.67,-0.2515,0.0292,0.2807,719.5951,0.123209,26.942,-1455.341463124,-1464.055680607,-1472.353232114,-1357.3647179
CC1=CC(=N)OC11CC1,4.7065,84.1,-0.2236,-0.0256,0.1981,1137.981,0.147643,31.691,-1812.800082447,-1823.6610082191,-1833.736920232,-1690.3711940201
CCN1C(C)C=CC1=O,4.0889,81.81,-0.2342,-0.0255,0.2087,1185.897,0.171061,33.958,-1962.249508414,-1974.2606581831,-1985.521934697,-1827.493833191
CC1=C(F)C=CC(=N)O1,2.259,75.66,-0.2097,-0.0522,0.1574,1135.1585,0.111704,29.636,-1567.0299075071,-1575.4015050761,-1583.698429074,-1464.4666990021
CN1C2CC1C(=O)CC2,3.2202,78.6,-0.2113,-0.0085,0.2028,1075.1282,0.172286,31.556,-1924.866287248,-1937.5934247861,-1948.855328809,-1788.9861158971
C1CC2(CC2)N(C1)C=O,4.1585,80.52,-0.2248,0.0271,0.2519,1165.8947,0.172427,31.928,-1941.573714373,-1954.120129319,-1965.381405833,-1806.218768055
Cc1c(=NO)ccon1,1.7889,75.86,-0.2152,-0.0414,0.1739,1130.1561,0.111915,30.177,-1478.143885166,-1486.43704411,-1494.733968108,-1375.169658266
c1c[nH]ncc1=O,5.3011,55.5,-0.228,-0.0402,0.1878,610.7104,0.081491,19.748,-1154.071254679,-1160.547147559,-1166.473342555,-1080.7556131551
CC1CC2(C)C(C=O)N12,3.5492,81.84,-0.2421,-0.0326,0.2095,1214.0109,0.16906,34.635,-1905.7812285221,-1917.7352749721,-1928.997178995,-1770.8002775681
O=C1CC2CC1C2,3.0894,60.44,-0.2321,-0.0038,0.2283,614.1857,0.127579,21.718,-1493.972172182,-1503.930112503,-1512.228291519,-1394.517015754
C(=O)C(=O)NC=O,5.8384,47.28,-0.2635,-0.1036,0.1599,820.9676,0.064558,22.54,-1046.51558457,-1051.007921501,-1056.341120492,-981.458588995
CCOCC1C2CC1C2,0.8652,88.25,-0.2483,0.0907,0.339,1744.8615,0.206017,34.326,-2125.8486348221,-2140.515402679,-2153.556294717,-1971.935109829
CC1(O)CN2N=NC=C12,5.3369,71.19,-0.2548,0.0061,0.2609,1051.8646,0.124752,29.382,-1551.495294703,-1560.808155772,-1569.697448266,-1441.6372940731
OCC1(CO1)C(O)C=O,1.0557,64.25,-0.266,-0.0496,0.2164,1159.7104,0.132723,33.717,-1615.9624318181,-1625.138495925,-1634.621411933,-1501.228686258
CCc1ncnc(=O)o1,4.4046,69.76,-0.2859,-0.0826,0.2033,1219.893,0.112592,28.587,-1557.3926242851,-1565.648132689,-1573.944429178,-1455.104264722
CC(C)(C#C)C(N)C#N,2.2751,81.59,-0.2641,0.0202,0.2843,1218.6647,0.156591,38.749,-1850.2968827421,-1860.5924229051,-1871.261330923,-1722.5266377071
CNC=Nc1ncno1,5.5759,77.6,-0.2308,-0.0364,0.1944,1450.0465,0.113614,28.74,-1472.930540394,-1480.918729964,-1489.215653962,-1371.336833294
Cc1ccccc1NC,1.8289,92.27,-0.1887,0.0147,0.2034,1258.6465,0.172799,33.751,-2021.950087165,-2034.257421182,-2045.519325205,-1886.634673914
CC12C3C=CC1C1C3N21,1.6677,77.4,-0.2375,0.0062,0.2437,855.4312,0.149862,27.676,-1821.575795812,-1833.4827790871,-1843.558063591,-1698.0117436041
C1CC2C3OC(CO1)C23,2.5267,74.16,-0.2322,0.0834,0.3156,958.2844,0.161791,28.471,-1832.97888936,-1845.490791311,-1856.1596993291,-1703.020520442
CC12CCC3C1C1C2N31,1.7372,80.16,-0.2273,0.0783,0.3057,918.8471,0.173513,29.247,-1948.8967444031,-1962.3292020571,-1973.59110608,-1812.2190091131
C1CC23OCC2NC13,0.796,67.55,-0.2121,0.0594,0.2715,781.6949,0.143993,25.626,-1607.2042887051,-1618.32061064,-1627.804154157,-1492.463640546
CC12CC(=O)NCC1O2,4.2138,72.19,-0.2417,0.0336,0.2753,1103.4859,0.148373,31.332,-1773.281448154,-1784.1141360211,-1794.1900480341,-1650.743373161
C1CCOC1,1.465,45.06,-0.2479,0.0825,0.3304,374.1439,0.116649,16.873,-1190.957488717,-1199.411289965,-1206.524731989,-1109.606594448
C#CC1CN1CC#N,4.1657,69.25,-0.2555,0.0027,0.2582,1075.5724,0.105807,28.271,-1426.824316619,-1434.3117540071,-1442.015682,-1333.6423676641
Cn1c2c(nn1)CNC2,4.3146,74.71,-0.2293,0.0017,0.231,1087.9034,0.139392,28.304,-1631.122421749,-1641.333248197,-1650.816164205,-1514.914030039
OCC1CN1C(=O)C#C,4.1276,74.76,-0.2643,-0.0504,0.2139,1367.3015,0.121877,32.968,-1593.929963319,-1602.2777155461,-1611.1670080401,-1486.157175096
OC1C2C3C4CC1C4N23,2.0867,72.65,-0.2264,0.0624,0.2888,867.8408,0.150918,27.192,-1764.115424191,-1776.092060965,-1786.167972978,-1640.3260962521
CCC(=O)C1CC1C=O,4.1374,78.41,-0.2413,-0.0365,0.2048,1474.2395,0.156587,34.525,-1877.4328819381,-1888.176463527,-1898.844744036,-1750.449533189
c1cncc(=O)[nH]1,3.9263,55.68,-0.2327,-0.0614,0.1713,603.4675,0.08157,19.446,-1173.061559546,-1179.598948308,-1185.525143304,-1099.683167122
CC1COCCC1C#N,3.1455,78.18,-0.2585,0.0303,0.2888,1134.7536,0.172626,32.804,-1945.9223517431,-1958.299966768,-1969.561243282,-1810.397977995
CN1CC2(C1)NC2C#C,1.5881,84.59,-0.2174,0.0329,0.2503,1366.5166,0.15782,33.968,-1806.312894405,-1817.5622482481,-1828.231156266,-1677.851134452
NC1C([NH3+])C1C([O-])=O,5.4323,61.41,-0.2367,0.0241,0.2608,889.9464,0.132279,29.339,-1494.541950354,-1503.851673878,-1512.74222139,-1387.02706833
C1COC2=NCC(=O)N21,3.7075,66.9,-0.2444,-0.0016,0.2428,1009.5218,0.115658,25.878,-1548.108001121,-1557.006078741,-1565.303002739,-1444.811862104
CC12CC1C(=O)C(=O)C2,5.138,73.75,-0.23,-0.0796,0.1503,1098.536,0.135155,30.934,-1757.8560219161,-1767.8924008621,-1777.3753168701,-1642.179130329
COC1CC=C(C1)C#C,1.6053,88.39,-0.2253,-0.0143,0.211,1447.4729,0.157826,33.994,-1897.514424956,-1908.65019967,-1919.319107688,-1769.797518186
COCC#CCC(=O)N,2.4975,79.53,-0.2405,0.0259,0.2664,2272.1873,0.1444,36.439,-1741.8118718041,-1750.903849705,-1760.979761718,-1623.6362393791
CC1=CC(=O)CC12CC2,4.3193,85.02,-0.2284,-0.0364,0.1919,1188.6264,0.159081,32.454,-1936.321464043,-1947.9109277641,-1958.579835782,-1807.9004921751
CC(C#C)N(C=N)C=N,1.8471,83.14,-0.2356,-0.011,0.2246,1242.2607,0.14625,35.549,-1731.6663062921,-1741.4918422141,-1751.567754227,-1610.279710314
CC1(CN=CO1)OC=N,3.3433,70.57,-0.2684,0.0092,0.2776,1157.4218,0.135445,31.066,-1650.4528364941,-1660.2175040431,-1669.7004200511,-1534.781592488
CC(O)CN1N=NN=N1,6.027,66.58,-0.296,-0.0419,0.2542,1269.6489,0.123746,29.92,-1446.799183107,-1455.66400275,-1464.553922753,-1337.5624163871
OCC12CC1C(C2)=NO,1.447,77.61,-0.2324,0.0121,0.2445,1392.247,0.146458,33.423,-1700.7639980781,-1711.1837850231,-1721.259069527,-1578.8471569951
NC1=CC(=O)C2CC12O,5.7335,73.66,-0.2155,-0.0243,0.1912,1050.4922,0.124783,31.427,-1638.278534385,-1647.496641595,-1656.386561598,-1528.616944072
Cn1c(c(nc1O)N)N,1.2935,71.98,-0.1759,0.0641,0.24,1157.6874,0.137347,34.287,-1612.093211324,-1621.252960197,-1630.735876205,-1496.303995626
Cc1c(cc(o1)CO)N,2.251,77.72,-0.1887,0.0192,0.2079,1363.1434,0.147019,34.584,-1765.8893921341,-1775.8354097841,-1785.911321797,-1644.6879113111
N=C1CC(=O)C(O1)C#C,1.351,69.88,-0.2632,-0.0512,0.212,1108.0502,0.099063,29.656,-1495.333239203,-1502.657524251,-1510.361452244,-1400.156439137
OCC1=CC2OC1C2O,0.8582,69.54,-0.2423,-0.0014,0.2409,1238.2074,0.135899,30.542,-1648.4918708691,-1658.651241579,-1668.134157587,-1532.5570730831
O=COC1CCC11CC1,3.9091,78.01,-0.2745,0.0086,0.2832,1335.7416,0.158353,32.124,-1860.613130702,-1872.01622425,-1882.685132268,-1732.70922625
CCC1C2C3OC1OC23,1.8353,72.32,-0.2384,0.0848,0.3232,1065.0245,0.161159,29.019,-1855.4631643391,-1867.8018738061,-1878.470154315,-1725.9559743921
CC(C)Cc1ccn[nH]1,2.6436,84.88,-0.231,0.0248,0.2558,1472.6174,0.183833,34.43,-2013.3532138651,-2026.1939305321,-2038.04883056,-1872.2389899451
CCC1(C)OC1C1CO1,1.8889,79.35,-0.2602,0.0769,0.3371,1321.4067,0.180056,35.897,-1965.0030179061,-1977.4960945871,-1989.3509946151,-1824.152347766
N=C1OC2COC(=O)C12,4.9402,62.83,-0.2786,-0.0183,0.2603,959.5915,0.102496,25.698,-1471.256346382,-1479.397648148,-1487.100948632,-1374.528971577
c1c(nc(nc1F)N)N,3.2176,69.14,-0.2181,0.0041,0.2222,1110.937,0.102915,29.764,-1441.929085758,-1449.585950576,-1457.289878569,-1344.904271687
Cc1cc(on1)C=O,4.8711,64.65,-0.2725,-0.0814,0.1911,1020.9359,0.094792,25.096,-1356.0387913831,-1363.086344962,-1370.19727695,-1268.711501398
CCC#CC1OCC1C,1.9006,89.03,-0.2411,0.0304,0.2716,1801.6542,0.180793,36.12,-2013.584764686,-2025.7207887461,-2037.575688774,-1875.2008324251
C1CN1CCNCC#N,4.1877,81.99,-0.2421,0.0214,0.2635,2195.1972,0.170802,34.272,-1854.418989363,-1866.036690989,-1877.298595012,-1720.544964285
CC1(O)C2CC1O2,1.8302,56.75,-0.2535,0.0765,0.3299,628.3097,0.12452,24.69,-1392.7342626851,-1402.169488009,-1410.467667025,-1293.419040764
CCC1COC2CC2O1,0.4859,78.56,-0.226,0.081,0.307,1286.7821,0.182724,33.347,-1973.2409560581,-1986.457550616,-1998.312450644,-1831.332305744
O=CC12CN1C(C2)C#N,5.1278,71.7,-0.2686,-0.0519,0.2168,1164.2801,0.112076,28.891,-1545.714054286,-1554.0831418191,-1562.380065817,-1443.25187473
C1CC2CCCCCC12,0.1495,91.8,-0.2753,0.0798,0.355,1281.985,0.232866,34.2,-2349.9753968431,-2366.9131197711,-2381.140003819,-2181.6046919991
CCCOC(CC)C#C,0.693,89.33,-0.2602,0.0408,0.301,1810.0467,0.202031,40.534,-2143.9083438421,-2157.15631385,-2170.197205888,-1991.467582472
C(CO)COC(=O)C#N,5.1156,68.5,-0.2839,-0.0689,0.215,1984.5684,0.122095,32.981,-1588.4781651271,-1596.442509355,-1605.332429358,-1481.539336365
CC#CC1(O)CC1C#N,3.1785,79.63,-0.2487,0.0135,0.2622,1351.1506,0.121621,34.113,-1659.669061177,-1667.7645547861,-1676.654474789,-1552.998178758
CCC1OC(=O)C1CC,4.0497,79.05,-0.2661,0.0133,0.2794,1434.3778,0.181438,35.454,-2014.7193009581,-2027.192297351,-2039.047197379,-1873.972169803
c1c(c[nH]c1CO)O,0.9857,64.74,-0.187,0.0328,0.2199,1073.6563,0.11955,29.056,-1489.3888464461,-1497.767346614,-1506.064270612,-1389.106633156
CC1C(O)C2OCC12,2.4567,66.33,-0.2452,0.0562,0.3015,828.9734,0.154665,28.349,-1688.50749229,-1699.887995514,-1709.9645350361,-1567.98183866
CCC(C)N1C=CN=N1,4.7213,80.81,-0.2531,0.0072,0.2603,1372.2523,0.171676,33.074,-1885.542180745,-1897.6173364321,-1908.879240455,-1750.730657221
NC(=O)C(CO)C#N,1.8551,58.64,-0.2713,0.004,0.2753,1001.9421,0.106337,30.231,-1389.418505129,-1396.386365065,-1404.090920567,-1296.501364972
COC1C(O)C11CCC1,2.3647,79.45,-0.2287,0.0677,0.2965,1246.3918,0.18109,35.334,-1956.620752684,-1969.2575289261,-1981.112428954,-1815.510293818
COc1cc(=O)nc[nH]1,9.0953,72.16,-0.2257,-0.0188,0.2069,1215.898,0.113514,29.176,-1540.8853725311,-1549.1245657011,-1557.4208621901,-1438.69615939
CC1C2OC(C)C=CC12,1.0313,84.56,-0.2288,0.0131,0.2419,1146.6356,0.182628,33.842,-2035.7753654531,-2048.965604633,-2060.820504661,-1893.96648907
CC1C2NC1(C#N)C2N,5.4088,78.22,-0.2484,0.0116,0.26,1109.3091,0.148515,32.827,-1713.678760807,-1724.2453848581,-1734.320669362,-1591.194651588
CC(=N)N1CCCC1=O,3.9914,78.59,-0.2497,-0.0113,0.2385,1193.9516,0.160964,32.088,-1853.386737058,-1864.880191902,-1875.54909992,-1724.59553488
CN=C1N=CC=NN1C,1.829,83.78,-0.2107,-0.0709,0.1399,1137.2766,0.136728,30.609,-1642.554380711,-1652.302105517,-1661.785021525,-1526.868703998
Cc1c(=O)cc[nH]c1O,5.401,74.94,-0.2097,-0.0068,0.2029,1091.7435,0.12515,31.287,-1669.896830368,-1678.897819464,-1687.787739467,-1560.741639818
CC1=NCCCO1,1.801,62.09,-0.238,0.0338,0.2718,732.4653,0.138387,24.813,-1518.401725061,-1528.399825958,-1537.291000979,-1412.948837611
c1(c(=O)onc(n1)F)N,4.6366,57.4,-0.2643,-0.0849,0.1794,1015.9783,0.065616,26.145,-1154.959807423,-1160.325009373,-1166.249949351,-1077.699644325
C1C(=O)COC(=O)CO1,3.3028,62.3,-0.2565,-0.0518,0.2047,1115.3248,0.11198,28.608,-1523.8409730731,-1532.186215264,-1540.483139262,-1421.4948826821
CC1N(CCO)C1(C)C,3.1659,86.9,-0.2265,0.0745,0.3009,1418.5761,0.214965,40.56,-2162.507083093,-2176.959870381,-2190.593130915,-2002.068719518
OC1C(=N)OC2CC12O,1.6175,65.16,-0.2612,0.0071,0.2683,1002.1602,0.123964,30.904,-1567.296598832,-1576.533531312,-1585.422823806,-1457.541509678
OC12CCC1C2CC#C,1.0974,81.18,-0.2442,0.0581,0.3022,1314.8157,0.15761,34.547,-1869.0412040811,-1880.2566724381,-1890.925580456,-1741.144829737
OC1CC2CCC2(O)C1,1.7989,76.97,-0.2436,0.0684,0.3121,1057.0654,0.183394,34.034,-1988.7234856151,-2002.1088800941,-2013.963780122,-1846.2714125071
CC1C2CC1(C2)C=O,2.7969,73.44,-0.2439,-0.0271,0.2168,918.6764,0.153652,28.69,-1738.2902912961,-1749.5139172701,-1759.590456792,-1618.3319058021
CC1CC2=CC(N)=CN12,2.1081,84.96,-0.1687,0.0538,0.2225,1236.7476,0.16089,32.686,-1866.4602595641,-1878.0145827811,-1888.68286329,-1737.6734499491
CC(C)(C)C1C(O)C1O,1.9296,81.58,-0.228,0.0479,0.2758,1243.672,0.203214,40.445,-2097.2323418951,-2111.1034283401,-2124.144320378,-1942.7791591621
CN1C=NC(F)=NC1=N,3.7669,67.37,-0.2424,-0.0552,0.1872,1076.215,0.10287,27.043,-1418.892602859,-1426.727052724,-1434.430980717,-1322.050393907
Cc1c(ccnc1N)F,1.7632,75.85,-0.216,-0.0051,0.2109,1093.5082,0.125338,30.626,-1656.6601555221,-1665.9083831641,-1674.798303167,-1547.1064967571
CCC(C)N=COC,2.731,80.46,-0.2473,0.0237,0.2711,1453.3284,0.185828,35.733,-1904.322270097,-1916.467706792,-1928.32260682,-1766.5595717461
CC(O)C1OC(=O)C1N,4.679,68.23,-0.2532,0.0015,0.2547,1247.5766,0.146403,34.593,-1708.9379303121,-1718.949208898,-1729.025120911,-1587.2005568031
CN1C2CC3C2C1C3=O,2.6236,75.61,-0.2077,-0.0218,0.186,936.7243,0.148379,29.05,-1774.704638566,-1786.0569038851,-1796.132815898,-1651.7712329031
c1c2c(oc1N)CCC2,1.3715,80.81,-0.1727,0.0443,0.217,1208.1059,0.150501,30.267,-1824.100264519,-1835.1594831351,-1845.234767639,-1701.5301865671
c1coc(nc1=O)CN,4.26,69.41,-0.2507,-0.0446,0.2061,1190.3073,0.113927,28.992,-1540.793756217,-1549.068089891,-1557.365013889,-1438.359187057
NC12CC1(CC2O)C#N,5.351,75.09,-0.2435,0.021,0.2645,1137.0553,0.136132,32.993,-1677.207937727,-1686.864046219,-1696.346334718,-1561.459510114
N=C1OC2CC1C1OC21,1.7036,67.58,-0.2642,0.0187,0.283,887.9676,0.127674,25.536,-1621.236017454,-1631.635724111,-1640.525016605,-1510.491346607
COC1(C)CN=C(N)O1,2.4072,72.63,-0.223,0.0594,0.2823,1167.6453,0.15889,34.654,-1781.3210934621,-1792.407922474,-1803.076830492,-1652.405644502
c1[nH]c(c(n1)O)N,1.8025,51.68,-0.1938,0.0369,0.2308,640.9807,0.09253,23.537,-1171.701120034,-1178.352715434,-1184.871906435,-1092.0539127
CCCC12CC1OC=N2,1.253,78.96,-0.2427,0.0171,0.2598,1407.128,0.171313,32.419,-1929.2080220191,-1941.6063448411,-1952.868248864,-1794.0764689051
CC(C)C(C)CCO,1.3,81.97,-0.2611,0.08,0.3412,1475.5167,0.221216,39.116,-2142.3138434731,-2156.8074188461,-2170.441934398,-1984.9132509671
Cc1c(c(oc1C)N)C,0.6734,84.36,-0.1946,0.0336,0.2283,1280.5539,0.169205,37.017,-1957.9153037511,-1969.1753252471,-1980.43722927,-1823.7777248931
C1CC(C1)(CNC=O)O,3.8213,76.95,-0.2559,0.0202,0.2762,1425.2312,0.170307,34.901,-1884.870118606,-1896.709330909,-1907.971234932,-1750.394939906
c1cc([nH]c(=O)c1F)N,6.2995,70.84,-0.1984,-0.0251,0.1733,1123.04,0.102077,29.174,-1474.9887699141,-1482.6876778351,-1490.3916058281,-1378.388779436
C1CNC(=O)C=CC=C1,4.1232,82.88,-0.2318,-0.0411,0.1908,1126.8661,0.150336,30.565,-1824.417784073,-1835.456922401,-1845.532834414,-1701.971325394
Cc1c(cccc1F)N,2.4349,79.94,-0.2037,0.0089,0.2126,1127.635,0.136652,31.889,-1768.5355975871,-1778.5487587001,-1788.031674708,-1652.65162803
CC#CC1COC(C)=N1,1.2453,82.88,-0.2438,0.025,0.2689,1597.7697,0.146444,33.229,-1801.8531879421,-1811.7107268231,-1821.786638836,-1682.4884259621
Cc1c(c[nH]c1C=O)O,2.6746,78.6,-0.2085,-0.0421,0.1664,1223.4709,0.123806,32.012,-1661.287406888,-1669.8855352061,-1678.7748277,-1552.974960925
COC=NCC1CN1C,1.8106,82.86,-0.2291,0.0208,0.2499,1596.2909,0.180564,36.246,-1908.569251009,-1920.7021375241,-1932.557037552,-1768.2695337711
COC1=CON=NC1=N,3.5366,71.84,-0.2342,-0.0754,0.1587,1102.8042,0.099685,28.846,-1358.7923008751,-1366.279110754,-1373.983038747,-1262.370522953
N=COC12C3CC1OC23,1.5535,70.79,-0.2438,0.0105,0.2542,1161.3222,0.12406,28.021,-1570.2540487491,-1579.8028532021,-1588.692773205,-1460.999084268
CC1(C=O)C=CC2CN12,3.1771,77.22,-0.2268,-0.034,0.1928,1049.4072,0.146718,31.469,-1793.1433630221,-1803.958480637,-1814.03439265,-1670.868841809
CC1=COC(OC=N)=C1,3.1448,76.38,-0.2148,0.0043,0.2192,1465.9022,0.12356,30.559,-1640.5507444741,-1649.372893505,-1658.262813508,-1532.284106668
CCCN(C=N)C(=O)N,5.2175,79.45,-0.2358,0.0046,0.2404,1472.5621,0.170314,36.821,-1849.626075621,-1860.9036673691,-1872.165571392,-1715.467161457
CC1(CO)NC1CC#N,6.3134,76.98,-0.2545,0.0412,0.2957,1469.6696,0.157971,35.726,-1807.64635103,-1818.224270243,-1828.893178261,-1680.0875765281
C#CCc1cncnc1,2.3954,78.03,-0.2511,-0.0423,0.2088,1246.5602,0.113857,28.308,-1625.2257196761,-1633.7115238831,-1642.008447881,-1523.5046282491
CC12OCC1C2(O)C#C,2.545,76.08,-0.2281,0.0237,0.2518,1065.6619,0.132639,34.082,-1684.300044445,-1693.805550777,-1703.288466785,-1568.8371334271
COC1C2CC1(N2)C=O,1.3776,74.07,-0.2497,-0.0427,0.207,1103.016,0.146797,31.207,-1701.3249911241,-1711.990761597,-1722.06667361,-1579.1596564771
CC1OC2CC=CC2=C1,1.2852,86.12,-0.2145,-0.0196,0.1949,1153.1162,0.160755,30.186,-1923.511495317,-1935.631831652,-1946.300112161,-1794.331865068
CC1(CC11CCC1)C#N,4.2798,84.28,-0.2685,0.0346,0.3031,1208.3739,0.170488,34.165,-1977.7445881511,-1989.7858583521,-2001.047134866,-1843.0955894581
O=CN1C2CCC12C=O,1.1788,72.13,-0.2639,-0.0476,0.2162,1138.9084,0.123046,29.537,-1615.9166236611,-1625.009229071,-1633.899149074,-1506.948430793
CN(C=O)C(=O)CC#C,3.4533,73.57,-0.2618,-0.035,0.2268,1471.7877,0.121195,33.737,-1633.8878539121,-1642.01535048,-1650.905270483,-1526.362931744
COC(=O)COCC#N,5.9647,67.8,-0.286,0.0012,0.2872,1883.1572,0.121202,32.685,-1585.7026928201,-1593.563498063,-1602.453418066,-1479.122171697
COC(CO)CN1CC1,2.2486,79.88,-0.2316,0.0837,0.3153,1489.6365,0.192508,37.024,-1966.6684267921,-1979.698023668,-1992.145919701,-1819.585337264
CN=COC(C)C(C)C,2.8097,91.49,-0.243,0.0301,0.2731,1852.3009,0.213881,41.124,-2183.534909683,-2197.634409404,-2211.268297447,-2023.921720443
O=CNC1CC2CC12,3.7254,70.01,-0.2475,0.0316,0.2792,1060.2376,0.143364,27.635,-1648.200706693,-1658.641201435,-1668.124744952,-1534.925919558
CC(C)OCC(=O)N,3.7105,69.11,-0.2404,0.0387,0.2791,1344.8606,0.162925,34.813,-1748.4471519701,-1759.100999772,-1769.7705352991,-1623.528307831
CC1=NC(C#C)C2CN12,1.5397,79.04,-0.2461,0.0028,0.2489,1128.0362,0.13557,31.257,-1710.754568867,-1720.7118816791,-1730.194170178,-1595.031241614
O=CC(C=O)C1CO1,1.4478,58.7,-0.261,-0.0544,0.2066,1003.0681,0.103592,27.452,-1399.399663283,-1406.637979598,-1414.341907591,-1307.0843042571
CCC1(CO1)C(=O)C#N,4.021,70.6,-0.2919,-0.095,0.1969,1156.9998,0.121684,32.448,-1624.7914834481,-1633.2157917731,-1642.1057117761,-1516.714980869
N=CN1CC(=N)OC1=O,4.1723,67.24,-0.2711,-0.0238,0.2472,1140.0021,0.101895,27.784,-1435.714236622,-1443.231794442,-1450.935722435,-1339.506439269
CC1CC2CCC(=O)N12,3.7326,79.19,-0.2334,0.0239,0.2573,1087.6609,0.172918,31.336,-1948.7072366851,-1961.4061363181,-1972.668040341,-1812.9745299491
CC1=CC2(OC2C1)C=O,3.2365,75.92,-0.2486,-0.0374,0.2112,1195.6984,0.134355,30.859,-1741.1165918321,-1751.058844428,-1760.541760436,-1625.594067459
CC12CC3(C)CC1C23,0.2684,79.13,-0.2364,0.0947,0.3311,917.1513,0.177106,30.549,-1917.781710638,-1930.8157000771,-1942.078231609,-1784.004321946
CC1C(O)C2NC12C#N,2.0587,74.05,-0.2618,0.004,0.2657,1131.1228,0.136167,31.847,-1671.1098052651,-1680.907103282,-1690.39001929,-1555.318079531
c1cc(=O)c(=O)[nH]nc1,4.6958,73.69,-0.2577,-0.101,0.1567,1025.7612,0.091133,26.132,-1400.777673047,-1407.852209513,-1414.963141501,-1311.141777451
CCOC(C)CC#C,1.3842,77.51,-0.2487,0.0579,0.3066,1288.3534,0.17328,35.81,-1868.057269969,-1879.46475608,-1890.726660103,-1737.037155823
c1c2c(no1)C=CCO2,3.4581,71.03,-0.2253,-0.0401,0.1851,973.512,0.103416,24.928,-1494.092026401,-1502.520727289,-1510.224027773,-1397.1205505951
CC1=CC(=O)C(=N)N1,5.0989,68.75,-0.2291,-0.0742,0.1549,922.0186,0.107672,27.182,-1447.2993077801,-1455.0383762771,-1462.74230427,-1353.305362179
CC(C)C12CC3C1CN23,1.6191,86.0,-0.2249,0.0843,0.3092,1117.1555,0.194252,33.726,-2045.8286871421,-2060.0687488791,-2072.516644912,-1897.1360370291
Cn1c(=O)n2c(n1)CC2,3.5524,72.91,-0.2107,0.0203,0.2311,1083.9344,0.125896,28.468,-1582.054355494,-1591.19339657,-1600.083316573,-1473.696728883
CCC(CO)C1COC1,3.4426,81.71,-0.2328,0.0687,0.3015,1494.4614,0.204701,37.393,-2095.4339011011,-2109.3319704331,-2122.3722349621,-1941.791459996
CC12CC(C=C1)C2(C)O,1.34,82.79,-0.2197,0.016,0.2357,1006.8226,0.181465,35.578,-2022.165950261,-2035.3561894411,-2047.211089469,-1879.756547765
CC1=NC=CC(=O)C=N1,2.1399,80.36,-0.2455,-0.0837,0.1618,1114.7369,0.112654,28.798,-1583.97704307,-1592.381898616,-1600.678822614,-1481.3259833051
C#CC12CCC3OC1C23,1.3789,78.43,-0.2232,0.0434,0.2666,1019.0425,0.136493,29.281,-1746.6920092971,-1757.2812236721,-1766.76413968,-1630.4892651681
C[NH2+]CC(C=O)=N[O-],6.5567,69.47,-0.2347,-0.0764,0.1583,1242.6902,0.129307,29.84,-1446.7602775491,-1455.5134005901,-1464.403948102,-1340.3360061671
COC1C(OC1=O)C#C,3.3848,68.96,-0.258,-0.008,0.2499,1248.3203,0.109818,31.288,-1539.8581402981,-1547.587168651,-1555.8840926491,-1438.3817773811
CC1(CCOCC1)C,1.2864,77.43,-0.2425,0.0756,0.318,984.4191,0.20137,32.914,-2025.91908159,-2040.3003328521,-2052.748856394,-1878.985339204
COc1c(cn[nH]1)O,3.6121,59.75,-0.2088,0.0257,0.2345,891.5611,0.107611,27.479,-1358.2934312201,-1365.8473845621,-1373.551940064,-1264.555509291
CCC(=O)C1COC1=N,1.9212,73.84,-0.2564,-0.0255,0.2309,1312.5596,0.146268,32.61,-1763.732016192,-1773.94911773,-1784.025029743,-1642.62403421
C1COC1,1.7978,34.56,-0.2424,0.0859,0.3283,236.9759,0.086675,12.915,-895.807375549,-902.105683382,-907.4407649,-835.673815588
C1CN(C1)c2nnon2,4.4306,68.68,-0.2391,-0.0557,0.1833,1189.4588,0.113709,26.217,-1418.814791743,-1427.534656807,-1435.8315808051,-1315.612151567
CCC1(O)CC(C1)C=O,3.444,80.41,-0.2449,-0.0209,0.224,1520.5577,0.179905,36.701,-1990.3236335651,-2002.749566783,-2014.604466811,-1849.511241474
CC1OCC(CCO)O1,1.5813,75.71,-0.2535,0.0776,0.3312,1627.7525,0.18144,35.242,-1938.0778617341,-1950.4937548081,-1962.348027327,-1797.565418945
COC1CC2CC1(C)C2,0.9056,85.96,-0.245,0.0894,0.3344,1187.6711,0.206578,34.807,-2158.0938122961,-2172.9933859921,-2186.03427803,-2002.8543607861
c1nc(c(o1)N(=O)=O)N,4.2299,64.62,-0.242,-0.0789,0.1631,997.0829,0.078178,26.488,-1195.81880094,-1201.863595137,-1208.3815311201,-1112.0777248901
CC#CCC1(C)NC1C,1.3845,92.04,-0.2336,0.0635,0.2972,1726.8157,0.191469,39.26,-2079.8886206441,-2092.4726861301,-2104.919954654,-1934.1377327231
CC1C(CC1=O)OC=N,2.7897,76.11,-0.2472,-0.0293,0.218,1495.7994,0.145027,33.331,-1754.0727701551,-1764.1141691731,-1774.190081186,-1633.3463136451
N#CC1NC2CCC12,4.6807,68.34,-0.2446,0.0154,0.2601,880.8613,0.132508,26.163,-1571.553619888,-1581.468889597,-1590.359437109,-1464.055680607
OCC1OC1(C#N)C#N,3.0377,64.92,-0.3049,-0.057,0.2479,1231.5547,0.087199,30.324,-1373.0781707691,-1379.121709948,-1386.232641936,-1284.5033928921
C1CC11C=CC2CC1O2,1.6957,80.52,-0.2276,0.0064,0.234,993.0486,0.161409,29.272,-1894.477281396,-1906.9885558381,-1917.657463856,-1764.6921049621
C1OC2C3C4N3C=NC124,0.6935,66.95,-0.2488,-0.0236,0.2252,809.4552,0.114882,24.271,-1507.175589051,-1516.868720574,-1525.165644572,-1402.768131595
CC12CCC1C(=O)C2,3.0194,71.74,-0.2352,-0.0176,0.2176,897.6367,0.153193,29.184,-1763.5487835641,-1774.7793121371,-1784.855851659,-1643.5006642831
CNc1c[nH]c(c1O)O,0.4978,72.11,-0.164,0.0598,0.2238,1272.8355,0.135403,35.209,-1644.517856372,-1653.568418679,-1663.051334687,-1529.186722244
CCC1(OC1CO)C=O,1.4509,73.57,-0.259,-0.0396,0.2195,1415.687,0.155982,35.664,-1802.6237689941,-1813.1778428651,-1823.8467508831,-1675.2877601871
CCC#CC#N,5.2846,59.94,-0.2842,-0.0374,0.2468,871.1625,0.084479,21.754,-1149.742070088,-1155.429811664,-1161.356634169,-1080.164499677
N#CC1C2OC2C11CC1,5.0675,72.98,-0.2735,0.0191,0.2926,1028.2912,0.124033,29.028,-1645.873903321,-1655.319168789,-1664.208461283,-1536.618311331
OCCC1C(O)CC1O,3.1748,74.75,-0.2473,0.055,0.3024,1424.4705,0.181607,36.691,-1919.9058286031,-1932.391375176,-1944.246275204,-1778.8079199171
COC1=NCC2C(C)N12,1.368,76.18,-0.2296,0.0339,0.2635,1117.2501,0.160248,31.697,-1808.284527683,-1819.8426159541,-1830.511523972,-1679.144430501
CC1=CC23CCC2(C1)N3,2.1444,84.74,-0.2016,0.0117,0.2132,1116.3641,0.172368,31.583,-1952.94605998,-1965.8432524571,-1977.10515648,-1816.8914411271
Cc1cc(c([nH]1)N)CO,1.9372,81.46,-0.1733,0.0475,0.2208,1349.5851,0.160205,35.378,-1836.962316492,-1847.8790905651,-1858.547998583,-1708.509969174
Cc1c(onn1)C#C,3.918,66.88,-0.2581,-0.0627,0.1954,875.3237,0.082222,25.673,-1259.698589631,-1265.848177831,-1272.366741323,-1178.940691367
NC1=CC(=NO)C2NC12,3.2508,79.98,-0.1916,-0.0113,0.1803,1176.9068,0.125773,31.072,-1541.588182611,-1550.861510613,-1559.751430616,-1431.609700253
CC12CC3C=CC1(C)N23,1.5918,83.06,-0.2074,0.0075,0.215,1002.4623,0.171271,32.379,-1960.6631656621,-1973.3758704931,-1984.637774516,-1824.7440887531
O=COC1C2NC2C1=O,5.9968,63.73,-0.2598,-0.0486,0.2112,1075.9672,0.099656,27.895,-1432.7517666331,-1440.2919147771,-1447.995215261,-1336.893491793
OC12CC(C1)CCOC2,0.5375,77.45,-0.2441,0.0736,0.3177,1057.2721,0.184695,32.404,-1982.3028135271,-1996.077263586,-2007.932163614,-1839.2213488921
C#CCc1coc(n1)N,1.8799,72.92,-0.2078,0.0299,0.2377,1376.9026,0.11246,31.194,-1566.272504144,-1574.339759848,-1582.636683846,-1464.070113314
CC1=C(F)OC(=N)C=C1,2.9286,75.31,-0.2119,-0.0445,0.1674,1139.5159,0.112046,29.396,-1570.4793244801,-1578.863472229,-1587.1597687181,-1467.954394024
COc1cnc(=O)oc1,6.4738,68.36,-0.2399,-0.0781,0.1618,1228.1317,0.100705,27.91,-1468.9853913111,-1476.5870353371,-1484.2909633301,-1372.947021388
C1CC12CN(C2)CC=O,2.9782,81.77,-0.2249,-0.0238,0.2011,1608.246,0.169218,33.171,-1901.6766921531,-1913.7600054571,-1925.021281971,-1767.29752233
COC(CC(C)C)C#N,3.4792,83.88,-0.2847,0.0182,0.3029,1594.6402,0.191433,39.025,-2059.3621737451,-2071.9512593031,-2084.398527827,-1912.9869143691
CC1OCC2(CC12)C=O,3.0399,77.21,-0.2494,-0.0222,0.2272,1208.0647,0.159058,31.844,-1869.8783010871,-1881.503532821,-1892.172440839,-1741.0212104641
CC12CC1(O)C(=N)N2,2.9552,67.63,-0.2173,0.0157,0.233,858.1128,0.12966,29.916,-1515.005018844,-1524.2846219361,-1533.175169448,-1407.567320427
CN=COC(=O)C#N,4.0215,63.11,-0.2905,-0.0905,0.1999,1284.733,0.081584,26.921,-1251.9507360081,-1257.475952753,-1263.994516245,-1172.073232871
O=CC1C2COC1OC2,2.179,66.94,-0.2534,-0.0338,0.2196,958.2673,0.137577,27.383,-1690.7991551581,-1701.4178624561,-1710.9001509551,-1574.420708509
OC1=CC=C(F)C(=N)N1,4.4715,71.16,-0.189,-0.0206,0.1684,1114.3236,0.101979,28.991,-1460.914998062,-1468.7005022251,-1476.404430218,-1364.226528815
CC1COCC(=O)C1,2.9288,68.16,-0.232,-0.0202,0.2117,1001.5945,0.154035,29.233,-1728.5814720481,-1739.691518893,-1749.767430906,-1608.371455445
OC12CC1OCCC=C2,1.3455,77.95,-0.2276,0.0173,0.2449,1077.2639,0.159647,32.187,-1848.17715734,-1859.9856217021,-1870.65452972,-1718.883947962
CC12CN3C1C=CC23C,1.8704,82.75,-0.2095,-0.003,0.2066,964.3538,0.170941,32.414,-1934.512355596,-1947.3066365971,-1958.56854062,-1798.40314346
c1c(c(=O)oc(n1)N)F,4.6116,62.47,-0.2308,-0.0507,0.1802,1053.3166,0.077367,27.488,-1297.054200401,-1303.070756693,-1309.5886926761,-1213.594248383
CC(C)c1c([nH]cn1)O,2.5282,78.05,-0.1946,0.0451,0.2397,1229.866,0.159223,34.728,-1842.5189086871,-1853.507218786,-1864.176126804,-1714.204613349
CC1C2C(C)C(CO)N12,2.7218,81.61,-0.23,0.0613,0.2913,1193.2744,0.193869,36.442,-2014.9408116351,-2028.3908395411,-2040.838735574,-1866.9842295791
O=C1CN2CC1C2C#N,2.1938,69.85,-0.245,-0.04,0.205,1065.2406,0.114361,26.962,-1553.589292236,-1562.544473175,-1570.841397173,-1450.2423249901
C1CC(=O)C=CC=C1,3.4766,75.69,-0.2397,-0.0704,0.1693,904.6163,0.132469,26.328,-1660.273352344,-1670.155991585,-1679.0459115879,-1553.179528859
OCC1CC2OCC2O1,2.5087,70.01,-0.2517,0.0724,0.3242,1067.2894,0.160794,30.376,-1798.9540963621,-1810.896220141,-1821.565128159,-1669.6702996191
c1c(nc(=O)[nH]n1)F,3.8054,51.67,-0.2745,-0.0908,0.1837,787.5502,0.061819,21.164,-1067.436107121,-1072.684592397,-1078.017163879,-998.689986135
C(C(F)(F)F)O,3.0238,29.26,-0.2955,0.0532,0.3488,487.4189,0.057079,20.137,-823.8609586631,-828.033893513,-832.774724008,-767.146067734
OCC1CNCC(=O)N1,4.5816,72.67,-0.2137,0.0347,0.2484,1293.5294,0.16163,32.805,-1780.1118836191,-1791.4804641721,-1802.14937219,-1651.190787078
OC12COC(C1)CC=C2,1.3169,75.02,-0.2389,0.0162,0.2551,962.9997,0.161308,30.507,-1870.273004248,-1882.528882527,-1893.197790545,-1740.362326014
N=C1OCC2CCC1O2,3.1853,71.93,-0.2546,0.0205,0.2751,953.1808,0.151198,28.027,-1764.395920714,-1775.9213785171,-1785.99729053,-1641.196451235
O=C1CCC2(CC12)C#C,2.713,80.2,-0.2382,-0.0204,0.2178,1148.6266,0.135647,31.217,-1782.5623062641,-1792.6576710561,-1802.140587064,-1667.045429472
CC12C3C4C3C1(C)C24,0.2696,75.29,-0.2122,0.0879,0.3001,812.4817,0.152698,28.913,-1751.947397172,-1763.383748697,-1773.460288219,-1631.441196321
OC1CC2COC2C1O,2.1843,69.24,-0.2525,0.0508,0.3034,967.6534,0.161709,30.336,-1805.0076756851,-1817.167545087,-1827.836453105,-1675.2105765801
CC12CNC1(CN2)C#N,3.6488,76.59,-0.2395,0.0031,0.2426,1033.1502,0.148478,32.026,-1731.7378423181,-1742.4349882411,-1752.510900254,-1609.1671368571
CC1OCC(O)CC1O,2.3872,73.96,-0.2454,0.067,0.3124,1101.9421,0.183468,34.771,-1942.5883964261,-1955.719022251,-1967.573922279,-1800.0647872921
CN=CNc1cnoc1,4.6031,76.88,-0.2146,-0.0076,0.2071,1425.7655,0.124776,30.092,-1570.068306085,-1579.047332366,-1587.937252369,-1460.958923692
CC1(C)OC1C(=O)C=O,2.0438,71.6,-0.2535,-0.1038,0.1497,1269.061,0.131462,33.981,-1687.6785529011,-1696.736017807,-1706.218306306,-1573.2190287741
c1c(c(cnc1O)F)F,0.9985,60.4,-0.2416,-0.0322,0.2094,1085.3243,0.077366,26.06,-1325.316578252,-1331.706502399,-1338.224438382,-1241.8949042831
CC1OC(C=C1)C(N)=O,3.271,74.12,-0.2268,0.0056,0.2324,1254.6858,0.147266,33.026,-1778.4941654171,-1788.9089322901,-1798.984844303,-1656.7467517641
C1CC2CCOCC2O1,2.1798,78.15,-0.2462,0.0893,0.3356,1168.3679,0.186293,30.223,-1993.4580410201,-2007.3642679691,-2019.219167997,-1850.716686263
Cc1c(ocn1)N=CN,4.4417,83.82,-0.1926,-0.0142,0.1784,1325.6529,0.124851,31.262,-1609.496579082,-1618.291745226,-1627.181665229,-1500.428612283
CCN1CC2(O)C(C)C12,1.9881,83.52,-0.1957,0.0745,0.2702,1330.0063,0.19236,37.218,-2018.685785347,-2032.042314412,-2044.489582936,-1870.672099972
CC1=CC2=CCOC2C1,1.692,88.46,-0.208,-0.0142,0.1938,1220.9873,0.160568,30.375,-1924.9008002431,-1936.9132050301,-1947.582113048,-1795.8109037811
c1cnoc(=O)c(=O)n1,5.0736,60.21,-0.2816,-0.119,0.1626,895.7156,0.064465,25.315,-1197.1629252181,-1202.46412125,-1208.388433719,-1120.38594405
CC#CCCC=O,2.8287,67.23,-0.2453,-0.0257,0.2196,1379.1767,0.121992,28.131,-1480.675883981,-1488.488371031,-1496.786550047,-1385.409977637
C#Cc1[nH]ccc(=O)n1,7.4149,77.03,-0.2354,-0.0591,0.1763,1139.1433,0.090246,27.834,-1451.583311723,-1458.4796356331,-1465.590567621,-1361.9869491941
OCC12CCC3C1OC23,1.5971,73.99,-0.2316,0.0679,0.2996,1046.8672,0.160321,30.373,-1822.4618385201,-1834.552054423,-1845.220962441,-1693.087680481
c1cn2c(noc2n1)O,4.2623,61.09,-0.2344,-0.0118,0.2227,916.1078,0.080137,24.054,-1275.439025387,-1282.223025186,-1288.740961169,-1190.958743735
NC1=CNC(=N)O1,4.0951,53.96,-0.176,0.0503,0.2263,679.0822,0.091449,24.017,-1162.557686395,-1169.172886273,-1175.692077274,-1082.870318485
CC1NC=NC1(C)C#C,3.0933,81.67,-0.2255,0.0215,0.247,1087.4241,0.15857,35.1,-1852.766758166,-1863.957126163,-1874.626034181,-1724.010068983
CC#CCC1OCC=C1,1.3315,86.88,-0.2262,0.0135,0.2398,1690.7099,0.157827,33.419,-1899.9209219711,-1910.7649050001,-1921.433813018,-1773.8706791051
CN=COC1CC1C#C,2.6811,82.8,-0.241,0.0213,0.2623,1455.3832,0.144481,34.697,-1763.69562067,-1773.628460631,-1783.704372644,-1642.933396147
O=CC1CCC2CC2C1,2.8511,82.57,-0.2443,-0.0183,0.226,1311.0934,0.184233,32.204,-2047.6566208591,-2061.0777833511,-2072.93205587,-1906.0585875001
CC(C)(C1(CCC1)O)O,1.6892,80.72,-0.2562,0.0594,0.3156,1153.8206,0.202546,40.595,-2109.7593040621,-2123.646705741,-2136.687597779,-1954.984209212
CN1C2C3NC3(C#N)C12,4.1901,73.13,-0.2508,0.0031,0.2539,1004.629,0.125081,29.05,-1580.72654645,-1590.1711844091,-1599.061104412,-1470.971457296
CCC1N(C)C1(C)C#C,1.7848,90.62,-0.2199,0.0486,0.2686,1395.1454,0.190416,40.035,-2064.658349705,-2077.367916991,-2089.815813024,-1917.67377909
O=C1NCC2(CC12)C#C,3.3273,76.3,-0.2401,0.0128,0.2529,1124.1642,0.124992,30.445,-1676.061478784,-1685.346101948,-1694.236021951,-1566.818436974
CC1C(CO)OC1CO,2.4639,74.13,-0.2512,0.0511,0.3023,1334.3629,0.181619,36.319,-1918.9758602651,-1931.3936358661,-1943.2479083851,-1778.013493523
CN=C1OCC(O)C1O,1.4681,70.75,-0.2598,0.0161,0.2759,1152.6467,0.147703,32.552,-1707.0547758031,-1717.491505491,-1727.567417504,-1584.884421084
O=C1OCC11CN1,2.9514,51.04,-0.2739,-0.0074,0.2665,631.1622,0.091204,21.158,-1193.5880064451,-1200.585359304,-1207.104550305,-1114.103323942
CC1C(=O)NCC11CC1,3.6381,78.89,-0.2352,0.035,0.2702,1141.1819,0.172184,33.12,-1950.870887717,-1963.242855161,-1974.504759184,-1815.516568908
CC1CC2CN1C2C#N,4.7717,79.77,-0.2508,0.0189,0.2697,1133.2825,0.161641,30.559,-1853.462038138,-1865.5033083391,-1876.172216357,-1723.9241002501
CC1CC2CCC2C=C1,0.248,91.39,-0.2326,0.0267,0.2593,1260.2729,0.208378,33.493,-2223.811574848,-2239.0757312731,-2252.116623311,-2068.4779969881
CC12CC1(O)C(O2)C#C,2.0849,75.55,-0.2301,0.0194,0.2495,1142.2361,0.132501,34.182,-1686.1311157071,-1695.585166301,-1705.0680823091,-1570.888460348
NC(=O)C(OC=O)C#C,6.5156,66.92,-0.2667,-0.0123,0.2544,1256.4885,0.097687,32.745,-1454.050677111,-1460.633246521,-1468.337174514,-1359.384669371
CC1(C)C2CCCC12,0.1494,81.35,-0.2512,0.0805,0.3317,973.943,0.201525,32.488,-2072.44259885,-2086.7541966131,-2099.202092646,-1926.032826479
CC1C(C=O)C1(C)C,3.5135,77.47,-0.2395,-0.0151,0.2243,1078.8653,0.174334,34.571,-1894.705067163,-1906.543651957,-1917.806183489,-1762.313218343
COC1OC2CC2C1O,1.3742,70.48,-0.2427,0.0787,0.3213,1070.5646,0.159439,32.265,-1797.0263887141,-1808.602674746,-1819.271582764,-1667.984810445
CC12CC(C1)C21CO1,1.7315,72.34,-0.2521,0.0981,0.3501,837.1108,0.153721,28.394,-1719.522124615,-1731.0325222021,-1741.109061724,-1598.7812353981
CCC1(CC1)C(C)C=O,2.5946,85.49,-0.2487,-0.026,0.2228,1313.5574,0.203253,38.607,-2164.7849407631,-2178.6441045371,-2191.684369066,-2011.3458125741
C1OCC23COCC12O3,1.9074,66.73,-0.2559,0.0713,0.3272,946.2149,0.137703,27.199,-1669.5335026571,-1680.3028121151,-1689.785100614,-1552.682541731
CN1CC2(O)C(C#N)C12,2.4991,73.98,-0.2208,0.0242,0.245,1081.6901,0.135027,32.357,-1662.342877026,-1672.025340896,-1681.507629395,-1546.54613122
CCC(O)C(CO)C#C,0.797,81.23,-0.2597,0.0427,0.3024,1544.3347,0.178936,40.04,-1962.1371843031,-1973.832069536,-1985.686969564,-1822.180086979
NC(=O)C1(O)CC(O)C1,4.593,68.17,-0.2395,0.0186,0.2581,1097.0135,0.146693,34.712,-1715.7432654171,-1726.061395904,-1736.137307917,-1593.583578351
O=C1OC2CC3C2CC13,4.4552,70.88,-0.2586,0.0117,0.2703,878.7651,0.139161,26.01,-1742.4550685291,-1753.67430194,-1763.157217948,-1625.381969417
OC1CC(CC#N)C=C1,2.6301,78.05,-0.2628,-0.0034,0.2594,1467.3225,0.148195,32.077,-1816.8456329701,-1827.3971968051,-1837.472481309,-1695.42264147
C#CC1CCC2CN12,1.7662,73.12,-0.2336,0.0447,0.2783,900.5973,0.143344,27.916,-1669.2542611521,-1679.9212866431,-1689.40483016,-1555.264741266
CCC(=O)C1CC1C#C,2.7008,83.05,-0.2413,-0.0155,0.2259,1363.2477,0.156257,35.722,-1900.4599522021,-1911.153333071,-1921.822241089,-1773.534334281
Cc1c(oc(n1)N)OC,1.8087,73.26,-0.191,0.0388,0.2298,1239.0199,0.135481,33.101,-1658.3061116291,-1667.613325117,-1677.096241125,-1542.993175262
OC1COCCC1C#C,0.6226,76.25,-0.2421,0.0494,0.2915,1108.0841,0.159218,33.747,-1840.8949153951,-1852.2980089431,-1862.966916961,-1712.083632929
CC(=O)NC1(CC1)C,3.3059,72.37,-0.2371,0.0345,0.2716,1075.0748,0.163683,33.414,-1794.109726882,-1805.175848097,-1815.845383624,-1668.766686659
OC1=NC=NOC1=N,2.1525,57.53,-0.256,-0.0781,0.1779,762.769,0.073279,22.77,-1116.055504441,-1121.959736622,-1127.885304109,-1040.74877686
C1OC1C1C2CN1C2,1.8492,68.54,-0.2301,0.0816,0.3117,878.9237,0.143921,25.299,-1578.1023038121,-1589.134539541,-1598.618083058,-1463.763888922
O=C1OC2CC=CC1O2,3.5528,64.7,-0.2594,-0.0186,0.2408,875.434,0.115166,25.454,-1590.2891561011,-1599.63966771,-1607.935964199,-1486.5010500281
OCC12CC(C1)CC2=O,3.4554,74.87,-0.2435,-0.0172,0.2263,1049.9835,0.160845,30.843,-1867.7554381401,-1879.781648125,-1890.450556143,-1738.410145515
CC12NC1(CO)C1NC21,2.7831,75.19,-0.2381,0.0773,0.3154,1117.7437,0.159565,32.861,-1763.98427481,-1775.478357163,-1786.147265181,-1635.017370112
CC1CC2(CN2)C1C#C,2.0631,85.58,-0.2396,0.0506,0.2902,1207.2624,0.169749,35.06,-1933.5673270421,-1945.6104797701,-1956.872383793,-1798.763333626
CC(C#N)N1CC1CO,3.6663,76.57,-0.2417,0.0349,0.2766,1220.1658,0.157813,35.257,-1797.97016225,-1808.692408533,-1819.361316551,-1670.123361117
O=C1CC2(C1)C1COC21,2.9562,73.18,-0.2425,-0.0243,0.2182,1187.7482,0.134772,29.276,-1707.511602355,-1717.8491856211,-1727.332101629,-1591.875498853
CC1(C)OC1C1COC1,2.2018,79.08,-0.2479,0.0788,0.3267,1450.8821,0.180383,35.074,-1965.1962906781,-1977.740195588,-1989.594468107,-1824.729656046
NC(=O)C(CO)CCO,2.0307,71.79,-0.2491,0.0225,0.2716,1503.8729,0.168869,38.76,-1838.4294325341,-1849.157953907,-1860.41985793,-1705.358618976
OC1CC2(CC2)C1=O,2.0991,66.49,-0.2341,-0.0291,0.205,932.6174,0.129157,28.895,-1578.990856556,-1588.207081239,-1597.097628751,-1472.5465048861
NC(=O)C1(CN1)C#C,3.2291,64.92,-0.2525,0.0072,0.2598,880.0094,0.106504,29.593,-1398.299640006,-1405.743779273,-1413.448334775,-1304.460689128
C1OC11CN2C=CN=C12,3.8676,73.28,-0.2249,0.0191,0.2439,1038.7308,0.114572,25.986,-1545.1882017441,-1554.2475491771,-1562.544473175,-1441.831194354
CCN1C2C1C1CC2C1,1.046,86.93,-0.2125,0.0952,0.3077,1264.3164,0.196256,31.91,-2070.00158884,-2084.6658466611,-2097.113742694,-1920.864662355
N#CC1CC2COC2=N1,6.2253,70.68,-0.2752,-0.0137,0.2615,1151.685,0.114483,26.936,-1554.236254015,-1563.1029561851,-1571.399880183,-1451.0900896491
OC1C2NC2C1CC#N,4.9491,72.15,-0.2461,0.0383,0.2844,1123.4422,0.13667,30.838,-1665.9083831641,-1675.8895413181,-1685.371829817,-1550.0896745431
CC(CC(O)C#C)C=O,3.1504,78.67,-0.25,-0.0217,0.2282,1594.8002,0.15466,37.671,-1843.4269142101,-1853.578127303,-1864.247035321,-1717.0804870961
CC1=C(C(=O)OC1)C=O,4.5739,70.63,-0.2615,-0.0861,0.1755,1137.9497,0.111436,29.499,-1604.1878529421,-1612.251971101,-1620.5488950991,-1502.1668122131
OC1C=CCCOC1=O,3.6945,69.67,-0.2603,-0.0255,0.2348,1027.734,0.136515,30.729,-1695.5073551851,-1705.452745326,-1714.935033825,-1579.898862079
C1CC(C1)N=COC=O,4.1136,77.58,-0.262,-0.0267,0.2353,1755.5573,0.146568,31.615,-1755.499725621,-1765.847349031,-1775.923261044,-1634.387978585
C1OC11C2CC1N=CO2,3.1082,67.87,-0.2444,0.0112,0.2556,886.4447,0.126323,26.415,-1600.1278697121,-1610.226999558,-1619.116292052,-1489.6718530051
CN1C2C1C1CCC2O1,1.6526,77.58,-0.2283,0.0839,0.3122,1012.3121,0.17382,29.535,-1908.364683075,-1921.7155645591,-1932.977468582,-1771.5834088
CC1C=CC2OC12,1.7843,60.76,-0.2448,0.0008,0.2456,637.9812,0.125974,23.372,-1479.868907407,-1489.4239869501,-1497.722165966,-1380.766411037
CCC1(CC1)CC(=O)C,2.5431,85.7,-0.2373,-0.0113,0.226,1348.821,0.203305,38.649,-2174.2596991541,-2188.0787023521,-2201.11959439,-2021.1180102311
c1c2c(n[nH]1)NCCO2,1.5098,70.88,-0.1928,0.0303,0.2232,1005.4187,0.128659,27.66,-1582.7025722911,-1592.53626583,-1601.426185833,-1472.190707283
C[NH+]=CNC(=N)C([O-])=O,7.9819,75.59,-0.2463,-0.0557,0.1906,1659.0459,0.124256,32.265,-1557.856980945,-1566.1200194571,-1575.00993946,-1450.138158496
COC(C)(C)C(N)C#N,3.5438,79.07,-0.2614,0.0352,0.2966,1234.5245,0.180004,39.669,-1941.4005218891,-1953.1650606211,-1965.019960649,-1800.7619497911
N=CN1C(CC1=N)C#N,3.0923,75.18,-0.2558,-0.0287,0.2271,1172.0705,0.113422,29.668,-1521.056088131,-1529.144051632,-1537.44097563,-1418.706232686
C(=O)Nc1[nH]c(=O)on1,7.3727,59.3,-0.2549,-0.0367,0.2182,1240.5587,0.077405,27.149,-1247.40004074,-1253.150533216,-1259.668469199,-1164.885117276
C#CC#CCNCC#N,3.8265,87.79,-0.2557,-0.0335,0.2222,1896.2916,0.111073,33.147,-1577.602806648,-1584.9547020921,-1593.25162609,-1477.1411257841
c1c2c(n[nH]1)N=COC2,4.2387,69.69,-0.2186,-0.0075,0.2111,963.9112,0.105307,24.668,-1469.911594595,-1478.221068773,-1485.924996766,-1373.618456018
c1c(n[nH]n1)CC(=O)N,3.5706,66.92,-0.24,-0.0208,0.2192,1257.5922,0.115139,28.938,-1492.602947544,-1500.8735161641,-1509.170440162,-1390.300155274
CCC1CC1(O)C(N)=O,2.9102,76.88,-0.2372,0.0308,0.268,1412.6855,0.169488,37.341,-1894.1836071841,-1905.6776895371,-1916.9395935601,-1759.5672389591
Cn1c2c(cn1)CCC2,2.5825,82.68,-0.2162,0.0288,0.2451,1136.484,0.162815,29.72,-1885.863465353,-1897.738445669,-1908.407353687,-1757.057202959
CC12CC(C=O)C1N2,2.8512,69.19,-0.2474,-0.0309,0.2166,933.2907,0.141697,28.575,-1634.338405374,-1644.6188853211,-1654.102428838,-1520.6312645381
CC1(CC=O)CNC1=O,4.9337,72.86,-0.2455,-0.023,0.2224,1217.8285,0.145645,33.568,-1771.2276111971,-1781.275285305,-1791.3511973181,-1649.9997749961
N=C1N2CC2C11CCO1,3.297,73.68,-0.2413,-0.0076,0.2337,1016.4167,0.136524,28.931,-1646.246643667,-1656.5616366091,-1666.044552617,-1530.165636284
CC12NC(C3CC13)C2=O,1.7066,75.65,-0.2342,0.0058,0.24,965.7678,0.148951,29.899,-1782.453747207,-1793.7846772201,-1803.860589233,-1659.379152019
CCC1=CC(C)C(C)C1,0.2217,95.71,-0.2248,0.0319,0.2567,1544.0533,0.228857,38.892,-2360.7811018231,-2376.5748758441,-2390.801132383,-2193.6735725961
O=C1CCC(O1)C1CC1,4.4117,75.6,-0.2604,0.0186,0.279,1303.2429,0.16044,30.809,-1886.8229266141,-1898.576797693,-1909.245705711,-1758.360539152
C(COC(=O)NC=N)O,3.9913,69.57,-0.2597,-0.0062,0.2535,1710.4305,0.135041,33.592,-1606.2165895391,-1615.122197267,-1624.605113275,-1492.2440123961
[NH3+]C1CC2CC12C([O-])=O,5.6152,72.35,-0.2515,0.0169,0.2684,1101.8176,0.148965,31.787,-1753.2557534371,-1764.0489082371,-1774.1241927411,-1630.8281200281
CC(C)COC(C)C#N,4.4856,84.22,-0.2764,0.02,0.2964,1779.8069,0.191082,39.143,-2060.8876481241,-2073.467948556,-2085.915844589,-1914.69938643
COC(CO)C(C)=NO,2.1779,75.52,-0.2484,-0.0015,0.2469,1432.2534,0.167357,38.399,-1790.6822727241,-1801.580221527,-1812.84212555,-1656.887941289
O=C1CNC2CC(C2)C1,2.4245,77.9,-0.211,-0.0154,0.1957,1033.162,0.174026,30.643,-1927.524415372,-1940.536441996,-1951.798346019,-1791.359354935
CCC(C)(CC#N)OC,4.6738,82.41,-0.2644,0.0366,0.301,1339.3825,0.191108,39.576,-2061.2365431281,-2073.8664167711,-2086.314312804,-1914.3103308501
COC(=O)C1COC1=N,2.0906,67.14,-0.2705,-0.0066,0.2639,1242.8781,0.123589,30.44,-1589.7827563381,-1598.45995079,-1607.349870793,-1481.651660476
c1c(c[nH]c1N)C#N,6.5633,68.34,-0.2125,-0.0021,0.2104,1011.4667,0.098174,26.319,-1386.365046335,-1393.443347855,-1400.554907352,-1298.649955788
CC(=O)NCCC=O,3.8405,67.06,-0.2473,-0.0249,0.2224,1444.2893,0.139605,31.854,-1628.671371595,-1637.703736141,-1647.187279658,-1517.7384480481
N#CC12NC3CC1C2C3,4.8799,76.36,-0.2418,0.0242,0.266,982.8947,0.140305,26.918,-1749.432968609,-1760.455791703,-1769.938707711,-1632.507334112
CC(C)C(=O)C1CC1C,2.4906,87.25,-0.2363,-0.0105,0.2258,1429.9355,0.203554,38.834,-2178.4778146521,-2192.260422328,-2205.300686857,-2025.1704633531
C1CN1C1C2C3OC1C23,1.3933,74.59,-0.2156,0.0736,0.2893,1008.8805,0.148591,28.101,-1729.902378493,-1741.5050199031,-1751.580931916,-1606.9576776681
CCC1C(OC1=N)C=O,3.4783,74.83,-0.263,-0.0404,0.2226,1322.7839,0.145843,32.622,-1755.3290431731,-1765.541752148,-1775.617036652,-1634.029670946
c1c(c(nc(n1)O)F)O,1.7438,59.99,-0.2365,-0.0429,0.1936,1054.3708,0.078399,26.455,-1299.236676703,-1305.547534716,-1312.06484319,-1215.437242316
NC(C#N)C1CC2CC12,2.9068,79.29,-0.2619,0.0287,0.2906,1243.9303,0.160702,32.629,-1849.75848002,-1861.233109594,-1871.902017612,-1721.217026424
Cc1cnc(c(n1)N)N,1.6708,82.86,-0.1999,-0.0204,0.1795,1177.711,0.138513,32.038,-1687.876218236,-1697.775172711,-1707.258088719,-1571.467651155
CCOC12COC1C2C,2.1498,79.4,-0.2298,0.0748,0.3046,1401.4829,0.180346,35.26,-1953.75554659,-1966.3709875261,-1978.225887554,-1812.8320854061
OC1CC2C3C=CC1N23,2.0274,74.22,-0.2128,0.008,0.2208,918.3051,0.150656,28.309,-1790.4011486921,-1802.123016812,-1812.198928825,-1666.881649623
CC12OC3CC1C2C3,1.2828,69.92,-0.2265,0.0967,0.3232,762.942,0.156451,26.126,-1769.460545853,-1781.528798941,-1791.605338463,-1648.102815289
N=C1OCOC11CNC1,2.7439,69.23,-0.2289,0.0158,0.2447,1026.4767,0.137593,28.864,-1626.923131521,-1637.148390676,-1646.630679175,-1510.788785873
CC#Cc1c(nc[nH]1)N,2.7718,88.41,-0.1773,0.0089,0.1862,1446.707,0.125478,32.326,-1644.0478521311,-1652.584484567,-1661.473777061,-1536.2292557511
CCC(C#N)C(C)OC,4.3295,83.35,-0.2646,0.041,0.3056,1507.8014,0.191556,39.09,-2061.055820536,-2073.6129031351,-2086.060799168,-1914.536861599
COc1c(oc(=O)[nH]1)N,4.9366,64.49,-0.1992,0.0462,0.2455,1194.6757,0.112649,31.371,-1485.306900401,-1493.158293009,-1501.454589498,-1382.872331241
CC12CN3CC3C1N2,0.2428,70.29,-0.2159,0.0652,0.2811,837.2537,0.155801,27.562,-1685.45779855,-1697.1834317241,-1707.259971246,-1564.087517806
C1NC11C2CC3CN2C13,2.6925,79.13,-0.2258,0.0774,0.3032,974.4804,0.162761,27.704,-1808.2449946161,-1821.0524533061,-1831.720733815,-1677.809091349
OC12CC3CC4C1N4C23,2.5517,73.11,-0.2197,0.0698,0.2895,879.8087,0.150194,27.813,-1769.5804000721,-1781.521268833,-1791.597180846,-1645.713888526
CC(=O)C#CC1CCC1,3.6634,89.54,-0.2505,-0.0443,0.2062,1918.3346,0.157706,33.979,-1903.4970957621,-1914.271425292,-1924.94033331,-1777.666481046