| ,Unnamed: 0,input,HOMO,LUMO |
| 0,355,Clc1ccc(Cl)s1,-6.5688,-1.2734 |
| 1,2367,C=Cc1sccc1C#N,-6.6259,-2.3483 |
| 2,2205,N[C@H]1CSC[C@@H](F)S1,-6.6232,-0.6095 |
| 3,728,O=C1CC(NO)N1,-7.4776,-0.5796 |
| 4,184,COc1cscc1C,-6.1062,-0.6367 |
| 5,1238,c1cscn1,-7.3198,-1.3388 |
| 6,1572,O[C@H]1C=CC=C1F,-6.4627,-1.5728 |
| 7,1574,CNCc1nc([N])n[nH]1,-6.6749,-4.3592 |
| 8,3198,N#C[C]1C=CN([O])C=C1,-7.2164,-2.7701 |
| 9,2301,Clc1ccc(Cl)nn1,-8.0355,-2.5687 |
| 10,3059,Fc1nccnc1C(Cl)(Cl)Cl,-8.177,-2.5769 |
| 11,2685,N#CC1=C([NH])N[CH]C=N1,-6.4735,-2.9197 |
| 12,1643,Cc1ncc(F)oc1=O,-7.3198,-2.8408 |
| 13,2871,CNc1cnc(F)cn1,-6.1769,-1.8558 |
| 14,709,CC1=C(O)SC=CS1,-5.8858,-0.9932 |
| 15,1741,C/N=c1\cnoc(F)c1,-6.8926,-2.3265 |
| 16,3347,NNc1oc(=O)sc1NN,-5.7797,-1.0558 |
| 17,2884,CCc1cc(F)cs1,-6.6613,-0.9061 |
| 18,2781,O=[N+]([O-])c1cncc(Cl)n1,-8.2668,-3.9102 |
| 19,87,N#CC1=CSC(O)=CC1,-6.1062,-1.902 |
| 20,3463,c1cc2c(nc3[nH]cnn32)[nH]1,-5.5538,-0.5986 |
| 21,228,Nc1ccc(C=O)cc1,-6.1416,-2.0326 |
| 22,1287,O=Cc1cc(CO)no1,-8.0845,-3.102 |
| 23,3297,[N]Nc1n[nH]c(CN)n1,-6.6014,-2.498 |
| 24,2926,NCn1c2c([nH]c1=O)S2,-6.977,-3.9565 |
| 25,80,OSc1[nH]nc2cc[nH]c12,-6.2613,-1.8939 |
| 26,2694,N#Cc1cccc(O)c1,-6.8817,-1.9456 |
| 27,69,N#Cc1c[nH]c(F)c1,-6.6994,-1.1211 |
| 28,3446,CCc1c[nH]c(F)c1,-6.0463,-0.6122 |
| 29,1776,C=Cc1cnc(F)cn1,-7.045,-2.3456 |
| 30,2234,[CH2]C(N)=[S](O)(O)O,-7.0123,-1.0639 |
| 31,3086,O=c1onc(C2CC2)o1,-8.0572,-1.1211 |
| 32,1165,CNc1sccc1N,-6.0681,-0.7102 |
| 33,2783,N=c1c(CO)c[nH]n1O,-6.2205,-1.2653 |
| 34,3033,Fc1csc(Cl)c1,-6.8491,-1.2381 |
| 35,86,C=Cn1ccnc1,-6.7402,-1.1755 |
| 36,1632,C=C[C@@H]1C=CC=C1F,-6.3674,-1.1537 |
| 37,1341,NC1=CC=C(N)C1,-4.7728,-0.6095 |
| 38,3311,C#CC(=N)OC(=O)CO,-8.2314,-2.1986 |
| 39,1263,OC1=CCC=C1,-6.0463,-0.8 |
| 40,1958,COOn1c(N)n[nH]c1=O,-6.5388,-1.9347 |
| 41,3481,N#C[C@H](O)[C@@]1(C=O)CO1,-8.2804,-2.2939 |
| 42,3268,C#CC1=CSC=C(C#C)S1,-6.1225,-2.1007 |
| 43,3163,N#C[C@@H]1O[C@@H](C=O)[C@@H]1O,-7.6926,-1.9592 |
| 44,247,CC(=O)C1CC1,-7.747,-1.2517 |
| 45,1250,NNCc1csc(=O)[nH]1,-6.479,-0.7074 |
| 46,1963,N=C1OCC(=O)[C@@]12CO2,-7.9294,-2.5551 |
| 47,2336,Cc1cnc(O)oc1=O,-7.1838,-2.1823 |
| 48,1707,Nc1cc(F)[nH]c(=O)c1,-6.3674,-0.9632 |
| 49,2354,CC1=CSC=C[C@H]1F,-6.596,-1.3469 |
| 50,773,O=[N+]([O-])C1=CSC([N+](=O)[O-])=CS1,-6.5933,-3.8204 |
| 51,461,C=Cc1sccc1F,-6.3593,-1.7197 |
| 52,109,CNN,-6.9144,-0.6013 |
| 53,1921,C#CC1=COC(F)=CO1,-5.9348,-1.5183 |
| 54,2972,Nc1ncn(C=O)c1N,-5.8994,-2.049 |
| 55,2215,C=Cc1c[nH]c(O)c1,-5.6245,-0.6285 |
| 56,2798,C=Cc1c[nH]c(N)c1,-5.5075,-0.6258 |
| 57,2725,Clc1ccc(Cl)cc1,-7.0613,-1.0938 |
| 58,2252,O=C(O)[C@@H]1C=CSC=C1O,-5.8749,-0.9932 |
| 59,1664,O=C1SC[C@H](F)S1,-7.5402,-1.7197 |
| 60,2989,FC1CCSCC1,-6.2858,-0.5932 |
| 61,3452,O=[N+]([O-])c1c[nH]cc1F,-7.0668,-3.132 |
| 62,1491,CC(C)(C)OO,-7.9838,-0.7129 |
| 63,1778,C=[S](C)(C)[NH],-5.8994,-0.6122 |
| 64,1275,c1scc2c1OCCO2,-6.3157,-0.7265 |
| 65,1027,C=Cc1cc(F)cs1,-6.3565,-1.7578 |
| 66,2121,O[C@@H]1C=COC=C1C(Cl)(Cl)Cl,-6.9225,-1.7034 |
| 67,2448,FC1=C(C(Cl)(Cl)Cl)C=CC1,-6.7457,-1.6979 |
| 68,2303,O=c1cncc(CO)o1,-7.3579,-2.9034 |
| 69,1122,c1ncsn1,-8.226,-1.932 |
| 70,694,O=[N+]([O-])c1ccc([N+](=O)[O-])[nH]1,-7.9484,-4.0544 |
| 71,2104,O=[N+]([O-])c1cncc(F)n1,-8.4817,-3.9347 |
| 72,2089,C#Cc1csc(C(=O)O)c1,-6.8899,-2.3456 |
| 73,39,CCc1ncc(F)cn1,-7.5157,-1.8966 |
| 74,875,Cc1cncc(C#N)n1,-7.7579,-2.6993 |
| 75,2471,C=Cc1cscc1Cl,-6.4572,-1.5292 |
| 76,1383,OCc1ccco1,-6.5715,-0.6666 |
| 77,2660,NCOc1oc(=O)sc1N,-6.0545,-0.985 |
| 78,2558,O=S(=O)(O)O,-8.811,-0.9551 |
| 79,1371,OC(CCl)CCl,-8.1307,-0.6231 |
| 80,120,CNNc1nc(=O)o[nH]1,-7.5293,-0.9006 |
| 81,1533,C#Cc1[nH]ccc1F,-6.1878,-0.819 |
| 82,376,C=CC1=CCC=C1,-5.9865,-1.1619 |
| 83,3184,O=C1CCC(=O)N1Cl,-8.2668,-1.8013 |
| 84,1573,COc1cc(F)ccn1,-6.9606,-1.1945 |
| 85,3438,O=C1OCCO1,-8.7811,-0.6258 |
| 86,427,C1CCSCC1,-6.5416,-0.5741 |
| 87,1270,Nc1cnc(O)c(F)c1,-5.9837,-1.2762 |
| 88,2961,NC(=O)Nc1ncc[nH]1,-6.0246,-0.6204 |
| 89,3326,N=C(O)C1=CCC(F)=CO1,-6.528,-1.6136 |
| 90,1023,Nc1cc(=O)c(O)co1,-6.5933,-1.4639 |
| 91,1612,C/C(O)=N/c1cc(F)cs1,-6.2395,-1.4721 |
| 92,1085,O=C(O)c1c[nH]c([N+](=O)[O-])c1,-7.5185,-3.2136 |
| 93,549,OCc1nccc(F)n1,-7.9021,-1.7524 |
| 94,977,FC1=COC=CO1,-5.796,-0.6911 |
| 95,824,O=[N+]([O-])c1ccccc1SCl,-7.0123,-3.6653 |
| 96,2878,CCc1csc(O)c1,-6.1225,-0.6204 |
| 97,1798,N=c1[nH]c2sccc2n1O,-5.5538,-0.7537 |
| 98,597,C#CC1C=CC=C1,-6.3783,-1.1265 |
| 99,2963,N#Cc1cnc(C(=O)O)cn1,-8.1253,-3.385 |
| 100,1717,N#Cc1cncc(C(F)(F)F)n1,-8.2749,-3.1129 |
| 101,2206,N#Cc1c[nH]cc1N,-5.8341,-0.8762 |
| 102,2003,Cc1cccs1,-6.4953,-0.8435 |
| 103,316,O=C(O)c1ccc(Cl)s1,-7.0613,-2.3429 |
| 104,1416,Oc1ccc(C(F)(F)F)s1,-6.5742,-1.3143 |
| 105,2555,O=c1cnc(F)c[nH]1,-6.9008,-2.5687 |
| 106,3376,C#C[C@H]1SCCS[C@H]1F,-6.7457,-0.6204 |
| 107,1348,O=[N+]([O-])c1sccc1Cl,-7.6899,-3.6027 |
| 108,423,N#CCCl,-8.811,-1.6517 |
| 109,3315,CNC1=C(C#N)SC=CS1,-5.9892,-1.5782 |
| 110,6,C#Cc1[nH]ccc1C(Cl)(Cl)Cl,-6.2967,-1.7088 |
| 111,1450,CNc1[nH]ccc1F,-5.6218,-0.6095 |
| 112,3294,Cc1csc(Cl)c1,-6.4871,-0.9034 |
| 113,846,Cn1cc(N)c(C#N)c1,-5.7851,-0.8408 |
| 114,622,O=C(O)C1=CSC(O)=CC1,-6.0871,-2.1088 |
| 115,665,Cc1cc(F)nc(=O)[nH]1,-7.3715,-2.0054 |
| 116,619,CN(C=N)c1conn1,-6.6123,-1.8612 |
| 117,3203,NC(=O)n1nccc1N,-6.1416,-1.0585 |
| 118,2395,N#CC1=CCC=C(O)S1,-6.2368,-1.9619 |
| 119,2032,Cc1ccc(F)[nH]1,-5.913,-0.6149 |
| 120,2344,N=c1nc(N)nc(OO)n1O,-7.0014,-1.317 |
| 121,3015,FC1(F)CCCC1,-8.8273,-0.585 |
| 122,368,Cc1ncc(=O)oc1F,-7.2708,-2.9878 |
| 123,46,N#CC1=CSC([N+](=O)[O-])=CS1,-6.3593,-3.5347 |
| 124,71,C=Cc1cc[nH]c1O,-5.5865,-0.6394 |
| 125,3019,Cn1cnc2sccc21,-6.2422,-0.8571 |
| 126,2292,CC1=CSC=CS1,-5.8912,-1.0585 |
| 127,2432,C[C@@H]1C=CC=C1F,-6.2939,-1.0857 |
| 128,3429,C#Cc1nccnc1N,-6.8545,-2.2394 |
| 129,2641,O=CN1CC(=O)CC1=O,-7.5566,-2.2041 |
| 130,1966,F[C@@H]1CSC[C@H](F)S1,-6.7538,-0.6122 |
| 131,1547,FC(F)(F)OOC(F)(F)F,-8.879,-2.2585 |
| 132,872,N#CC1=CSC=C(F)C1,-6.2994,-2.0354 |
| 133,883,N#Cc1cc([N+](=O)[O-])cs1,-7.8831,-3.3061 |
| 134,2529,Nc1c(O)cccc1F,-5.9511,-0.634 |
| 135,1388,O=C1OCC=C/C1=N/O,-7.0123,-2.5061 |
| 136,1372,Nc1csc(O)c1,-5.8123,-0.6095 |
| 137,3236,C=Cc1ccc(O)s1,-5.8531,-1.4422 |
| 138,425,Cc1ccc(N=O)cc1,-7.0368,-3.5374 |
| 139,1525,NC1=C(F)OC=CO1,-5.5484,-0.6694 |
| 140,1806,N#Cc1cc(F)c2c(c1)ONO2,-6.9497,-2.1333 |
| 141,2103,COc1sccc1[N+](=O)[O-],-7.1457,-3.2844 |
| 142,740,C#Cc1cscc1C=C,-6.4137,-1.5347 |
| 143,529,Cc1csc(C(=O)O)c1,-6.9497,-2.1633 |
| 144,2327,C1COc2[nH]nnc2N1,-6.4763,-0.6204 |
| 145,1735,FC1=C(Cl)S[C](C2=[S]C=CS2)S1,-5.3062,-1.766 |
| 146,2259,FC1=CCC=CS1,-5.9865,-0.6857 |
| 147,1029,Nc1cscc1N,-5.8286,-0.6149 |
| 148,1035,CN[C]1C=NOC([NH])=N1,-7.064,-2.4109 |
| 149,1141,Cc1cnc(O)c(F)n1,-7.1048,-1.9673 |
| 150,1513,O=C(O)c1cncc(Cl)n1,-7.9892,-2.9061 |
| 151,1326,Cc1nc(F)ccc1O,-6.7511,-1.3524 |
| 152,1954,Nc1c[nH]c(=O)c(F)c1,-5.8803,-1.7252 |
| 153,1424,Nc1ccc(F)c(=O)o1,-6.1307,-1.9211 |
| 154,1867,Cn1ncc(=O)[nH]c1=N,-6.9144,-2.3401 |
| 155,345,C1=C[S]=C(C2=[S]C=CS2)S1,-5.0885,-1.2898 |
| 156,1784,Cn1cc(O)cc1[N+](=O)[O-],-6.5361,-3.0667 |
| 157,1595,Clc1cccs1,-6.6341,-1.0313 |
| 158,2966,OC1=CCC=C(O)S1,-5.7606,-0.6367 |
| 159,744,Fc1ccsc1,-6.9688,-0.985 |
| 160,1733,COC1C=CC=C1,-6.3919,-1.4422 |
| 161,73,COc1nc(C=O)co1,-7.1212,-2.4299 |
| 162,2513,C#Cc1ccc(O)s1,-6.1198,-1.4258 |
| 163,411,C=Cc1cc([N+](=O)[O-])cs1,-6.7048,-3.3769 |
| 164,731,CNc1cc(F)cs1,-5.5892,-0.6122 |
| 165,859,Cc1csc([N+](=O)[O-])c1,-7.3171,-3.4966 |
| 166,3212,FC1=C(C(Cl)(Cl)Cl)OC=CC1,-6.4899,-1.7034 |
| 167,2809,CC(=O)c1cc(Cl)cs1,-7.1375,-2.6014 |
| 168,3089,O=c1[nH]nc(NS)n1CO,-6.4953,-0.7102 |
| 169,1015,Oc1cccc(O)c1,-6.3674,-0.6122 |
| 170,7,C#CC1=CCC=CS1,-6.0382,-1.4095 |
| 171,813,O=c1[nH]c(O)c(CS)o1,-6.1851,-0.6639 |
| 172,2771,Cc1cccc(C#N)c1,-7.2817,-1.8558 |
| 173,2010,c1nc2c(nc3[nH]ccn32)[nH]1,-5.6245,-0.5932 |
| 174,1593,O=C(O)C(F)F,-8.8409,-1.5483 |
| 175,3246,CC1=CSC=C([N+](=O)[O-])S1,-5.9511,-3.4993 |
| 176,348,O=S1OCCO1,-8.5715,-1.366 |
| 177,2291,C=CC#N,-8.2559,-2.0326 |
| 178,2415,N#CC(=O)[C@H]1COCO1,-8.0654,-3.3905 |
| 179,698,C#CC1=CC=C[C@H]1C#C,-6.2477,-1.8013 |
| 180,999,CN1[CH]N=C(NC=O)[N]1,-7.0504,-1.0857 |
| 181,2217,O=C(O)C1=C(O)CC=CS1,-5.8967,-1.8775 |
| 182,157,[NH][C](O)Cc1csc(O)n1,-6.5089,-0.7238 |
| 183,487,Nc1cncc([N+](=O)[O-])n1,-6.8463,-3.6218 |
| 184,3049,Cc1cnoc(=N)c1F,-7.1783,-2.4707 |
| 185,1951,O=C(O)c1ccc(F)s1,-7.1511,-2.2531 |
| 186,3461,CNC1=CSC=CS1,-5.7851,-0.9496 |
| 187,791,OC1=COC(F)=CC1,-5.9919,-0.604 |
| 188,599,CCc1sccc1C#N,-6.9633,-1.6571 |
| 189,2412,[N]S(O)(O)NC1=NCC1,-7.4042,-0.8816 |
| 190,3406,COC1=COC=C(N)O1,-5.4014,-0.6204 |
| 191,1455,O=[N+]([O-])c1[nH]ccc1O,-6.9688,-2.9497 |
| 192,2339,C#Cc1c[nH]c([N+](=O)[O-])c1,-6.9035,-3.3306 |
| 193,1587,C#Cc1cscc1C(=O)O,-6.8382,-1.9837 |
| 194,1478,Cc1n[nH]nc1NC=O,-7.2681,-1.0694 |
| 195,197,C#Cc1csc(C(C)=O)c1,-6.8844,-2.5524 |
| 196,1747,Nc1cscc1Cl,-5.9946,-0.8544 |
| 197,2722,Cc1cnc(C#N)cn1,-7.7498,-2.6449 |
| 198,2792,O=[N+]([O-])C1=CC=C(C(Cl)(Cl)Cl)C1,-7.5185,-3.7742 |
| 199,2237,O[C@@H]1C=COC=C1F,-6.8218,-0.6313 |
| 200,2563,Cc1ccoc(=N)c1F,-6.4708,-1.8503 |
| 201,2302,ONc1ccccc1,-6.5552,-0.6993 |
| 202,198,COc1cnc(F)cn1,-7.0912,-2.1007 |
| 203,1401,CCc1ccsc1,-6.5062,-0.6612 |
| 204,754,NC(=O)c1cc(N)n[nH]1,-6.2014,-1.5945 |
| 205,3111,O=C1C(F)=C(F)C(=O)C(F)=C1F,-8.3566,-4.7211 |
| 206,2015,N#Cc1ccc(Cl)s1,-7.1293,-2.3048 |
| 207,1313,COc1cncoc1=O,-7.0504,-2.2857 |
| 208,863,ClC(Cl)(Cl)Cl,-8.8872,-2.2884 |
| 209,1028,Cc1cc(F)ncc1O,-6.8246,-1.3551 |
| 210,389,Nn1cc2[nH]c(=O)sc2c1,-6.0817,-0.6149 |
| 211,351,CC1=CSC=C(F)C1,-5.7878,-0.6095 |
| 212,1229,OCCSCCCl,-6.5361,-0.6476 |
| 213,705,O=C(O)C1=COC=C(F)O1,-6.2803,-2.2884 |
| 214,1515,C#Cc1ccc(C(Cl)(Cl)Cl)[nH]1,-6.3593,-1.785 |
| 215,349,C/C=C/C=C/C,-5.9674,-0.6694 |
| 216,1683,N#CC1=CSC=C[C@H]1N,-6.411,-1.883 |
| 217,2218,N#C[C@@H]1C=CC=C1F,-6.6912,-1.4993 |
| 218,482,COc1ccc(C)s1,-6.3103,-0.7864 |
| 219,3180,O=[N+]([O-])C1=CSC=C(F)C1,-6.5824,-3.4068 |
| 220,1369,C#C[C@@H]1C=CC=C1O,-6.0055,-0.9877 |
| 221,1820,ClSSCl,-8.0191,-3.5538 |
| 222,815,NC(=O)Oc1nc(O)n(N)n1,-7.298,-0.6285 |
| 223,1613,CNC(=N)c1cnno1,-7.0831,-2.4272 |
| 224,1807,COc1ocnc1C=O,-6.9987,-2.0762 |
| 225,499,C#Cc1csc(C)c1,-6.4708,-1.3115 |
| 226,2328,O=Cc1c(F)c(F)c(F)c(F)c1F,-7.8096,-3.0694 |
| 227,1624,C=CC[SiH3],-6.9307,-0.6285 |
| 228,2109,COc1ccc([N+](=O)[O-])[nH]1,-6.5906,-2.985 |
| 229,2299,OC1=CS[C](C2=[S]C=CS2)S1,-5.064,-1.3905 |
| 230,1982,NC1=C(C(Cl)(Cl)Cl)SC=CS1,-6.0354,-2.0762 |
| 231,2220,[O]N1C=C[C](Cl)C=C1,-6.977,-2.0326 |
| 232,99,Nc1[nH]ccc(=O)c1F,-6.5008,-1.0748 |
| 233,1235,O=C(O)c1ccsc1O,-6.5171,-1.5809 |
| 234,1727,Fc1cccc2c1ONO2,-6.6423,-0.8435 |
| 235,2488,CNC(=O)n1nccn1,-7.8151,-1.9075 |
| 236,2856,COC1=COC(C#N)=CO1,-6.0354,-1.9564 |
| 237,2566,O=C1C=CNC(=O)[C@@H]1O,-7.3225,-2.5823 |
| 238,175,C[C]1N=C(F)[CH]N=C1O,-7.0586,-1.9782 |
| 239,1811,N#Cc1c[nH]c(C#N)c1,-7.1702,-1.4803 |
| 240,950,CCCl,-8.5525,-0.5986 |
| 241,3360,Clc1cccc2c1ONO2,-6.5933,-1.0041 |
| 242,2398,COc1cc(O)cs1,-5.9212,-0.6313 |
| 243,2880,Cc1c[nH]cc1N,-5.6218,-0.5932 |
| 244,606,O=c1cnc(C(F)(F)F)c[nH]1,-7.3497,-2.5551 |
| 245,369,O=c1[nH]cc2nc(NO)[nH]n12,-5.5783,-0.8217 |
| 246,140,Cn1c(=O)[nH]c2sn(O)c21,-6.2096,-2.1279 |
| 247,3084,O=Cc1cccc(Cl)c1,-7.3525,-2.6776 |
| 248,1185,N#Cc1cc(Cl)cs1,-7.23,-2.3211 |
| 249,123,Clc1ccc2[nH]ccc2c1,-6.0763,-0.9959 |
| 250,3006,C=Cc1sccc1N,-5.8558,-1.4803 |
| 251,2272,O=C1OC[C@@]12CN=CO2,-7.7008,-1.4149 |
| 252,1507,C=CCNC(N)=S,-6.4627,-0.604 |
| 253,616,Cc1sccc1[N+](=O)[O-],-7.2055,-3.2055 |
| 254,2806,FC(F)(F)c1ccc(C(F)(F)F)s1,-7.7606,-2.1252 |
| 255,517,Cc1cc(O)cnc1F,-6.7838,-1.3605 |
| 256,506,C1CCNC1,-7.1457,-0.5877 |
| 257,532,N#C[C@@H]1C=CSC(O)=C1,-6.3157,-1.1211 |
| 258,68,C#Cc1csc(C(F)(F)F)c1,-6.9089,-1.7877 |
| 259,3045,C1CSSC1,-5.9919,-1.6326 |
| 260,2214,O=CNc1ccccc1,-6.6994,-1.2027 |
| 261,2417,O=C(O)c1cncc(=O)[nH]1,-7.3008,-3.0476 |
| 262,2646,S=c1[nH]c2ccccc2[nH]1,-6.0681,-1.2027 |
| 263,1919,Nc1cc(=O)cc(F)[nH]1,-6.5443,-0.9251 |
| 264,2811,Cn1[nH]n2c(=O)[nH]nc12,-6.6423,-0.9523 |
| 265,384,N#Cc1cscc1O,-6.7239,-1.8122 |
| 266,3222,CC1=COC=C(N)O1,-5.2817,-0.6122 |
| 267,492,O=C(O)c1ccsc1Cl,-6.9688,-2.0544 |
| 268,1768,COC1=CC=C[C@@H]1F,-5.8912,-1.7197 |
| 269,1316,NC(=O)c1cc(N)[nH]n1,-6.1661,-1.3061 |
| 270,3478,OC1=C(F)SC=CS1,-6.2178,-1.1537 |
| 271,2123,N#Cc1cscc1N,-6.1688,-1.7388 |
| 272,898,Fc1nccnc1Cl,-7.864,-2.3782 |
| 273,1808,CCc1sccc1Cl,-6.6178,-0.9224 |
| 274,473,Cc1c[nH]cc1C#N,-6.5171,-0.9306 |
| 275,2908,N=C1O[C@@H]2[C@H]3O[C@@H]2[C@@]13O,-7.4069,-0.8734 |
| 276,61,N=c1cc[nH]c(O)c1F,-6.098,-0.9496 |
| 277,2915,Fc1nccnc1C(Br)(Br)Br,-7.9348,-2.634 |
| 278,1036,Oc1cc(C(Cl)(Cl)Cl)cs1,-6.4382,-1.7687 |
| 279,383,CNc1csc(C#N)c1,-5.913,-2.0082 |
| 280,2907,S,-7.7634,-0.6884 |
| 281,1022,O=c1[nH]n(O)c2c1ccn2O,-6.5497,-1.3768 |
| 282,1020,COCC#N,-7.8967,-0.8245 |
| 283,2571,N=c1oc(O)ccc1O,-5.7443,-1.619 |
| 284,590,Fc1ccc(F)c2c1NSN2,-5.8531,-1.5456 |
| 285,2011,C#Cn1c(F)c(C)[nH]c1=O,-6.2667,-0.6285 |
| 286,969,Nc1cccc(F)c1N,-5.7334,-0.6149 |
| 287,3001,N#C[C@@H]1C=CC=C1N,-5.5402,-1.0285 |
| 288,696,Clc1cc(C(Cl)(Cl)Cl)cs1,-6.9715,-1.7061 |
| 289,422,Fc1ccccc1F,-7.3198,-0.9714 |
| 290,2134,C=Cc1csc(N)c1,-5.8722,-1.3224 |
| 291,253,O=C(O)C1=COC=CO1,-6.0763,-2.1905 |
| 292,3234,Nc1sc(=O)oc1CNO,-6.2504,-0.966 |
| 293,3062,NC(=O)C1=CC=C[C@H]1O,-6.6858,-2.2639 |
| 294,1871,Cc1[nH]ccc1O,-5.7715,-0.6149 |
| 295,2075,C#CC1=COC(C#N)=CO1,-6.1688,-2.2612 |
| 296,540,N#Cc1cc(N)c[nH]1,-5.7933,-1.2898 |
| 297,3460,C#Cc1cc(C(Cl)(Cl)Cl)c[nH]1,-6.3511,-1.6707 |
| 298,625,CC1=CN([O])C=C[CH]1,-6.8191,-1.7823 |
| 299,1635,C=C/C=C/C,-6.2613,-0.9251 |
| 300,1508,Cc1nc2cccn2[nH]1,-5.63,-0.6204 |
| 301,2949,Clc1ccccn1,-7.5076,-1.4585 |
| 302,993,CONn1c(=O)[nH][nH]c1=O,-7.396,-0.6231 |
| 303,1662,Cc1ccc(C(=O)O)s1,-6.8844,-2.117 |
| 304,3082,C#CC1=C([N+](=O)[O-])OC=CC1,-6.6368,-3.6653 |
| 305,3205,NC(=O)n1ccc(N)n1,-6.3892,-1.2109 |
| 306,1532,CCC1=C([N])N1,-8.4573,-2.3782 |
| 307,367,CNc1[nH]ccc1C#N,-5.5701,-0.5877 |
| 308,2914,O=c1[nH]ccnc1C(F)(F)F,-7.3307,-2.7619 |
| 309,1224,NC1=COC(C(Cl)(Cl)Cl)=CO1,-5.6082,-1.7279 |
| 310,1691,O=C1O[C@H]2CN[C@H]2C1=O,-7.1185,-3.1265 |
| 311,1218,C[C]1N=C(O)[CH]N=C1F,-7.0831,-2.0 |
| 312,560,N#CC1=COC(C(Cl)(Cl)Cl)=CO1,-6.5171,-2.3646 |
| 313,1832,Oc1cncc(O)c1O,-6.7266,-1.1782 |
| 314,579,Cn1ccc(O)c1,-5.8504,-0.6013 |
| 315,1353,OC1=CC=C(F)C1,-5.7334,-0.7918 |
| 316,2826,C#CC1=COC=C(OC)O1,-5.7279,-1.3796 |
| 317,2469,O=C(O)C1=CSC=C([N+](=O)[O-])S1,-6.7184,-3.5211 |
| 318,775,O=[N+]([O-])c1cnc(C(Cl)(Cl)Cl)cn1,-8.3375,-3.9755 |
| 319,995,N=C(O)C1=COC(N)=CO1,-5.8177,-1.6081 |
| 320,638,NCc1ccncc1,-7.4015,-1.2136 |
| 321,3308,Cc1cc(F)c(=N)on1,-7.2219,-2.5388 |
| 322,3157,C1COCCO1,-7.1293,-0.5714 |
| 323,2365,COCCOC,-7.377,-0.5578 |
| 324,3201,C#CC1=CSC=C[C@H]1C#C,-6.2504,-1.5945 |
| 325,500,NC(=O)Nc1c[nH]cn1,-5.9973,-0.5986 |
| 326,2304,Fc1ccc(F)[nH]1,-6.2096,-0.6258 |
| 327,1765,Cc1cc(=O)[nH]c(F)n1,-7.3933,-1.7877 |
| 328,3092,O=c1cncc(C(F)(F)F)[nH]1,-7.4096,-2.8082 |
| 329,2700,N=c1[nH]nc2n1CCO2,-6.0763,-0.5932 |
| 330,3251,F[C@H]1CC[C@@H](F)SC1,-6.9116,-0.604 |
| 331,893,C#Cc1cnc(C(=O)O)cn1,-7.6191,-3.0041 |
| 332,1225,O=[N+]([O-])c1sccc1C(Br)(Br)Br,-7.777,-3.7796 |
| 333,1276,C[C@@H]1C=CSC(O)=C1,-5.8613,-0.6149 |
| 334,879,Cn1cc(F)cc1[N+](=O)[O-],-7.1321,-3.2109 |
| 335,1913,COC1=COC(N)=CO1,-5.4749,-0.6122 |
| 336,1908,CC=C(C)C,-6.4001,-0.6557 |
| 337,2927,Cn1c(=O)[nH]c2c1sn2N,-6.4627,-2.8218 |
| 338,1104,C#Cc1ccsc1C,-6.4028,-1.1646 |
| 339,1991,Nc1cccc([N+](=O)[O-])c1,-6.2858,-3.3442 |
| 340,149,CC1=CSC(O)=CS1,-5.8722,-0.9061 |
| 341,2098,C=C(F)F,-7.7797,-0.6421 |
| 342,551,C[C@H]1CCC(=O)O1,-8.4083,-0.6857 |
| 343,1986,O=Cc1ccc(Cl)cc1,-7.4395,-2.6286 |
| 344,193,FC1=C[C@H](F)C=CS1,-6.9933,-1.3333 |
| 345,405,C[C]1N=C(NC=O)[N]N1,-7.0804,-1.0857 |
| 346,1484,O=c1[nH]cccc1O,-6.2286,-1.4612 |
| 347,519,C#CC1=CC=C[C@H]1F,-6.4436,-2.3755 |
|
|
