| ,Unnamed: 0,input,HOMO,LUMO |
| 0,419,Cc1ccsc1[N+](=O)[O-],-7.5266,-3.3742 |
| 1,220,N#CCF,-8.8164,-1.3496 |
| 2,1280,CC(=O)c1csc(O)c1,-6.4164,-2.1306 |
| 3,2218,O=C[C@H]1OC(=O)N2C[C@@H]12,-7.8341,-1.932 |
| 4,1629,N#Cc1cscc1C(F)(F)F,-7.7117,-2.0245 |
| 5,1771,O=[N+]([O-])C1=CSC=C(F)S1,-6.1905,-3.6354 |
| 6,620,O=S(=O)(F)C(F)(F)C(F)(F)F,-8.8409,-1.9701 |
| 7,692,S=C1SCCS1,-6.9389,-2.5143 |
| 8,2467,O=C(O)c1cc[nH]c1[N+](=O)[O-],-7.5974,-3.7061 |
| 9,1446,N#CC1=CC=C(C(Cl)(Cl)Cl)C1,-7.1674,-2.7673 |
| 10,2289,Nc1nc[nH]c1NC=O,-5.5021,-0.8762 |
| 11,1846,NC1=COC=C(F)O1,-5.5021,-0.6258 |
| 12,2265,Cc1cc(=O)c(F)c[nH]1,-6.8463,-1.3959 |
| 13,2012,Cc1ncoc(=O)c1F,-7.6817,-2.4925 |
| 14,1946,OC1=C(F)CC=CO1,-6.0518,-0.6476 |
| 15,2203,C[C@]12O[C@H]1C(=O)OC2=N,-8.4273,-2.1116 |
| 16,2711,Cc1cc(=O)[nH]c(F)n1,-7.3933,-1.7877 |
| 17,1913,Cn1c(F)ccc1F,-6.1416,-0.634 |
| 18,2449,CC1=C[C@H](O)C=CO1,-6.6042,-0.6095 |
| 19,473,C#Cc1ccc(Cl)cc1,-6.8218,-1.5782 |
| 20,1098,Cc1cncc([N+](=O)[O-])n1,-7.9239,-3.717 |
| 21,1909,O=[N+]([O-])c1ccc(O)[nH]1,-6.6667,-2.985 |
| 22,820,[O][N]C(F)(F)F,-7.9348,-4.0653 |
| 23,549,N#Cc1cc(C(Cl)(Cl)Cl)cs1,-7.6028,-2.3429 |
| 24,1043,N#Cc1cncc(C(Br)(Br)Br)n1,-7.9756,-2.9687 |
| 25,3074,C#C[C@H]1SCCS[C@H]1F,-6.7457,-0.6204 |
| 26,1031,O=C(O)c1cncc(F)n1,-8.1226,-2.9633 |
| 27,2592,O=[N+]([O-])C1=C(O)OC=CC1,-7.0232,-3.0259 |
| 28,3015,N#CC1=C(N)SC=CC1,-6.1878,-1.3034 |
| 29,1586,C#Cc1cscc1C#N,-7.015,-1.8993 |
| 30,803,COC1=C[CH]N([O])C=C1,-6.4926,-1.4748 |
| 31,340,C#C/C=C/C,-6.6586,-1.0231 |
| 32,878,C#Cc1csc(C#N)c1,-6.9797,-2.2803 |
| 33,568,C=Cc1cscc1[N+](=O)[O-],-6.8627,-3.3606 |
| 34,2309,Cc1nc(=O)[nH]c(=N)[nH]1,-7.3144,-1.7034 |
| 35,2933,C#CC1=CC=C(F)C1,-6.1688,-1.6979 |
| 36,1845,CNC1=C(O)OC=CO1,-5.3225,-0.6149 |
| 37,658,C=CF,-7.845,-0.5904 |
| 38,1117,Fc1csc(F)c1,-6.9062,-0.9904 |
| 39,3008,N#CC1=CCC=C(N)S1,-5.9184,-1.9184 |
| 40,2887,N#C[C@@H]1C=CC=C1N,-5.5402,-1.0285 |
| 41,810,N#Cc1c(F)c(F)c(C#N)c(F)c1F,-8.0872,-3.4286 |
| 42,726,CCSCC(F)(F)F,-6.7348,-0.604 |
| 43,2985,O=C(O)C1=CSC(O)=CC1,-6.0871,-2.1088 |
| 44,618,C#Cc1cncc(Cl)n1,-7.4069,-2.498 |
| 45,2909,C#CC1=CCC=C(F)O1,-6.4028,-1.3496 |
| 46,1576,Fc1cscc1C(Br)(Br)Br,-7.298,-2.5687 |
| 47,1830,N=C(O)C1=COC(O)=CO1,-5.8667,-1.7796 |
| 48,2619,Cn1ccc(F)c1C(=O)O,-6.9171,-1.6735 |
| 49,2411,N=CN1C(=O)CN=C1N,-7.0395,-1.6054 |
| 50,1256,Cc1cncc(Cl)n1,-7.5484,-2.0952 |
| 51,2472,C=Cc1[nH]ccc1F,-5.8422,-0.9768 |
| 52,1420,O=[N+]([O-])C1=C(O)C=CC1,-7.0858,-3.064 |
| 53,127,O=C1C=CC(=O)C2=C1CC2,-7.845,-4.0871 |
| 54,784,FC(F)(F)OOC(F)(F)F,-8.879,-2.2585 |
| 55,532,CNc1cc(F)cs1,-5.5892,-0.6122 |
| 56,2556,FC1=CSC=CS1,-6.1361,-1.2326 |
| 57,2154,O=c1cc(CO)nco1,-7.7742,-2.3809 |
| 58,3202,O=c1cc(O)[nH]c(F)c1,-6.9851,-1.1238 |
| 59,2979,O=C(O)C1=C(O)CC=CS1,-5.8967,-1.8775 |
| 60,1155,C[C@@H]1C=CC=C1[N+](=O)[O-],-7.1647,-3.4231 |
| 61,113,N#Cc1nnc(C#N)nn1,-8.1334,-4.3075 |
| 62,630,O=Cc1cc(O)ccc1O,-6.2967,-2.5932 |
| 63,2892,C=CC1=C(O)C=CC1,-5.6137,-1.4476 |
| 64,463,Oc1c(Cl)cccc1Cl,-6.7674,-1.0367 |
| 65,360,CN=C=S,-7.2191,-0.6421 |
| 66,1656,Oc1cc(C(F)(F)F)cs1,-6.4708,-1.0122 |
| 67,1202,N#Cc1nccnc1C(F)(F)F,-8.294,-3.0939 |
| 68,1284,Clc1cc(C(Cl)(Cl)Cl)cs1,-6.9715,-1.7061 |
| 69,1754,C#CC1=C(C#N)CC=C1,-6.8409,-2.6231 |
| 70,2870,O=C(O)[C@@H]1C=COC(F)=C1,-6.8082,-1.2598 |
| 71,1073,Fc1cnc(F)cn1,-7.9702,-2.449 |
| 72,1762,F[C@@H]1CSC[C@H](F)S1,-6.7538,-0.6122 |
| 73,690,O=C1CCN1,-7.7362,-0.5796 |
| 74,2145,N=C1O[C@H]2CO[C@H]2C1=O,-7.7307,-3.2218 |
| 75,1048,Nc1cncc([N+](=O)[O-])n1,-6.8463,-3.6218 |
| 76,1808,OC1=COC(F)=CO1,-5.7878,-0.6204 |
| 77,2826,C#Cc1c[nH]c(F)c1,-6.2341,-0.6258 |
| 78,3148,N=C(O)C1=COC=C(N)O1,-5.5511,-1.7034 |
| 79,542,Clc1cscc1Cl,-6.9906,-1.1864 |
| 80,686,Fc1cccc(F)c1,-7.3361,-0.9904 |
| 81,92,C=C(C)C(=O)OC,-7.7062,-1.883 |
| 82,1904,FC1=COC(F)=CC1,-6.4899,-0.6122 |
| 83,873,c1cnc2ncncc2n1,-7.5974,-3.2027 |
| 84,3142,C#CC1=CSC(C(=O)O)=CS1,-6.4191,-2.5306 |
| 85,1213,Nc1cnc(C(F)(F)F)cn1,-6.7212,-1.9102 |
| 86,1035,Nc1cncc(C(F)(F)F)n1,-6.7048,-2.0898 |
| 87,597,COc1ccc([N+](=O)[O-])s1,-6.8463,-3.249 |
| 88,851,C=Cc1csc([N+](=O)[O-])c1,-6.7919,-3.5402 |
| 89,2740,Nc1cnc(O)c(F)c1,-5.9837,-1.2762 |
| 90,2587,O=[N+]([O-])[C@@H]1C=COC=C1O,-6.5198,-2.8299 |
| 91,922,C=Cc1csc(Cl)c1,-6.2994,-1.551 |
| 92,3077,F[C@@H]1SCCS[C@@H]1F,-6.8491,-0.6068 |
| 93,3072,C#CC1=C([N+](=O)[O-])CC=CS1,-6.5008,-3.5946 |
| 94,3150,C#C[C@@]1(F)COCCO1,-7.5103,-0.7211 |
| 95,2381,Nc1[nH]ncc(=O)c1N,-5.8831,-1.4803 |
| 96,2597,FC1=COC=CO1,-5.796,-0.6911 |
| 97,2287,NC(=O)n1cncc1N,-5.8477,-1.1619 |
| 98,1617,CCc1cc(Cl)cs1,-6.6205,-0.9496 |
| 99,2458,COc1ccc([N+](=O)[O-])[nH]1,-6.5906,-2.985 |
| 100,17,Fc1c(F)c(F)c(F)c(F)c1F,-7.7797,-1.6735 |
| 101,2415,NC(=O)c1n[nH]cc1N,-6.0082,-1.2952 |
| 102,187,CCc1cccs1,-6.4926,-0.8517 |
| 103,534,FC(F)(F)c1cscc1C(F)(F)F,-7.6545,-1.532 |
| 104,2242,N#C[C@H]1OC[C@H](C=O)O1,-8.1334,-1.9701 |
| 105,2155,O=Cc1ncoc1CO,-7.5729,-2.3673 |
| 106,2698,Cn1nc(F)ccc1=O,-7.2436,-2.449 |
| 107,3122,O=C(O)[C]1SC=CS[C]1C(=O)O,-6.83,-3.4204 |
| 108,2834,Nc1[nH]ccc1C(=O)O,-5.7143,-0.9714 |
| 109,1376,Cn1c(F)ccc1C#N,-6.6559,-1.3251 |
| 110,592,CNc1cc(Cl)cs1,-5.5783,-0.6285 |
| 111,1,CC[C@H](C)N,-7.494,-0.5823 |
| 112,2547,NC1=COC=C(O)C1,-5.5048,-0.6149 |
| 113,912,Fc1cscc1Cl,-7.0885,-1.1864 |
| 114,1167,O=C(O)c1ncc[nH]c1=O,-7.2491,-3.0694 |
| 115,836,[O][N]OO,-8.6994,-3.4748 |
| 116,3066,C#CC1=CSC=C([N+](=O)[O-])C1,-6.4436,-3.4204 |
| 117,178,Nc1cccs1,-6.0164,-0.6122 |
| 118,2899,C#CC1=CCC(F)=CO1,-6.3511,-1.2762 |
| 119,3093,O=C(O)C1=CSC=CS1,-6.3212,-2.3946 |
| 120,3197,C=CC1=COC=C(N)O1,-5.3742,-1.1973 |
| 121,1760,C#CC1=CSC=C(F)C1,-5.9511,-1.4775 |
| 122,2891,C=CC1=CC=C(F)C1,-5.8558,-1.6217 |
| 123,3136,C#CC1=C(C=C)SC=CS1,-6.049,-2.2204 |
| 124,1158,Nc1ncc[nH]c1=O,-6.0735,-1.6762 |
| 125,2103,O=C1O[C](O)[C]2CCN21,-6.2395,-0.6285 |
| 126,594,CCc1csc(F)c1,-6.6069,-0.7728 |
| 127,2792,O=[N+]([O-])C1=CSC([N+](=O)[O-])=CC1,-6.9933,-3.5782 |
| 128,1989,Cn1cc(N)c(C#N)c1,-5.7851,-0.8408 |
| 129,210,O=Cc1cc(Cl)cc(Cl)c1,-7.4178,-2.8381 |
| 130,3076,FC1=COC=C(C(Cl)(Cl)Cl)O1,-6.1987,-1.7605 |
| 131,1686,O=C(O)c1csc(Cl)c1,-6.9742,-1.9918 |
| 132,796,N#CC#N,-8.8409,-2.9769 |
| 133,3145,C#CC1=CSC(C)=CS1,-6.03,-1.7551 |
| 134,952,Nc1ccsc1C(=O)O,-6.098,-1.7388 |
| 135,1203,N#Cc1cnc(N)cn1,-6.781,-2.1061 |
| 136,2424,CC(=O)[C]1N=C(N)[N]N1,-6.6314,-2.6177 |
| 137,2989,N#CC1=CSC(C(=O)O)=CC1,-6.7946,-2.3184 |
| 138,2384,[NH][C]1NC(=N)COC1=N,-7.3361,-2.1007 |
| 139,1448,ClC(Cl)(Cl)C1=CSC=CC1,-6.1524,-1.7632 |
| 140,2739,Cc1ncc(O)nc1F,-7.0613,-1.9156 |
| 141,1672,O=C(O)c1csc(C(F)(F)F)c1,-7.6083,-2.1224 |
| 142,38,C=C(CC)C(=O)O,-7.7688,-1.9592 |
| 143,82,C=COCC,-6.7565,-0.5632 |
| 144,2568,C#CC1=COC=C(C#C)C1,-6.264,-1.6217 |
| 145,1472,N#CC1=CCC=C1F,-6.9225,-2.1061 |
| 146,280,F[C@@H]1CCSC[C@@H]1F,-6.4491,-0.5877 |
| 147,2481,CC1=C[C@H](C#N)C=CO1,-6.5443,-0.9143 |
| 148,1367,N#CC1=C[C@H](F)C=CO1,-7.4423,-2.2204 |
| 149,3196,O=[N+]([O-])C1=COC=C([N+](=O)[O-])O1,-7.0912,-4.0055 |
| 150,828,c1ccc2[nH]ncc2c1,-6.4382,-1.3741 |
| 151,3168,O=C(O)C1=COC=C(O)O1,-5.9048,-2.1143 |
| 152,356,ClC(Cl)C(Cl)Cl,-8.5062,-1.287 |
| 153,906,CC(=O)c1ccsc1Cl,-6.9443,-2.3265 |
| 154,1212,N#Cc1cnc(C(Br)(Br)Br)cn1,-7.9729,-3.1837 |
| 155,1175,Nc1c[nH]c(=O)cn1,-5.962,-2.2748 |
| 156,669,N#Cc1cccc(Cl)c1,-7.4559,-2.136 |
| 157,265,Nc1ccsc1N,-5.5375,-0.6421 |
| 158,2329,Cc1nccc(F)c1O,-6.8681,-1.0775 |
| 159,2644,OC1C=CSC=C1,-6.2695,-0.6775 |
| 160,663,O=Cc1ccc(Cl)cc1,-7.4395,-2.6286 |
| 161,1910,FC1=CCC=CO1,-6.3048,-0.6176 |
| 162,2271,Cc1oc(=N)ccc1F,-6.2858,-1.9755 |
| 163,400,Cc1cnccn1,-7.5348,-2.0626 |
| 164,2076,O=C[C@@]1(O)[C@@H]2N=CO[C@@H]21,-7.3742,-1.853 |
| 165,2516,O=[N+]([O-])C1=CC=C(O)C1,-6.6178,-3.181 |
| 166,1306,CC(=O)c1cc(O)cs1,-6.596,-2.468 |
| 167,2542,N[C@@H]1C=COC=C1[N+](=O)[O-],-6.9661,-3.2381 |
| 168,2089,Oc1ccnc(O)c1O,-6.5008,-0.8435 |
| 169,1942,C=Cc1cc(N)c[nH]1,-5.4286,-0.936 |
| 170,2138,COc1cc(=O)nco1,-7.3443,-1.9238 |
| 171,932,Oc1cscc1Cl,-6.5089,-0.9442 |
| 172,629,FC(F)N(C(F)(F)F)C(F)(F)F,-8.8627,-0.6176 |
| 173,2092,Oc1cc(O)c(O)cn1,-6.313,-1.053 |
| 174,986,FC1=CC=C[C@@H]1F,-6.615,-2.0054 |
| 175,498,C=Cc1ccc(C(=O)O)s1,-6.5797,-2.5714 |
| 176,1627,C#Cc1cscc1[N+](=O)[O-],-7.094,-3.4231 |
| 177,372,O=C1NC[C@H](CCl)O1,-7.7933,-0.6476 |
| 178,325,C=NO,-8.1715,-1.0639 |
| 179,2850,CC1=C(N)C=CC1,-5.5511,-0.6068 |
| 180,3042,O=C(O)c1ccc(O)cc1,-6.8409,-1.8367 |
| 181,2564,O=[N+]([O-])[C@@H]1C=COC(O)=C1,-6.8191,-2.6966 |
| 182,1430,Cn1cc(F)c([N+](=O)[O-])c1,-7.0341,-3.0721 |
| 183,2162,O=C1N[C]2OCC[C]2O1,-5.913,-0.6095 |
| 184,2075,Cc1cnc(O)oc1=O,-7.1838,-2.1823 |
| 185,3165,C#C[C@H]1OCCO[C@H]1F,-7.5647,-0.6068 |
| 186,1397,O=C(O)C1=CC=C(O)C1,-6.1552,-1.9973 |
| 187,3130,N=C(O)C1=CSC=CS1,-6.1062,-1.8476 |
| 188,2754,Nc1cc(F)cc(=O)[nH]1,-6.1089,-1.1047 |
| 189,1320,CCc1ccc(Cl)s1,-6.4463,-1.0122 |
| 190,1816,NC1=C(F)SC=CS1,-5.8694,-1.083 |
| 191,1515,Fc1cccc2c1ON(F)O2,-8.1634,-4.2776 |
| 192,614,Cc1csc(Cl)c1,-6.4871,-0.9034 |
| 193,30,O=C(O)CCCO,-7.7851,-0.6748 |
| 194,567,Nc1sccc1C(=O)O,-5.9048,-1.2762 |
| 195,1303,Cc1ccsc1C,-6.3484,-0.7129 |
| 196,2038,O=C1OC[C@H]2N[C@H]2C1=O,-7.8259,-2.8 |
| 197,762,OC1CCCC1,-7.894,-0.5986 |
| 198,2563,N#Cc1cc(C(=N)O)c[nH]1,-7.0014,-1.57 |
| 199,275,O=C(O)c1csc(C(=O)O)c1,-7.543,-2.3619 |
| 200,245,Cc1cccnc1,-7.3062,-1.3605 |
| 201,2437,C[C]1C(=O)N[N]N=C1N,-6.6912,-2.2095 |
| 202,3009,O=C(O)[C@@H]1C=CSC(O)=C1,-6.2123,-1.17 |
| 203,491,FC(F)(F)c1sccc1C(Cl)(Cl)Cl,-7.5402,-2.2313 |
| 204,1920,ClC(Cl)(Cl)c1ccc[nH]1,-6.5144,-1.7632 |
| 205,643,O=C1C=CC(=O)C(O)=C1,-7.5838,-4.0653 |
| 206,1626,C#Cc1sccc1C=C,-6.245,-1.8204 |
| 207,260,O=C1OCCS1,-7.5947,-0.887 |
| 208,2941,C#C[C@@H]1C=COC([N+](=O)[O-])=C1,-6.9987,-3.5864 |
| 209,2808,C=CC1=C(C#N)OC=CO1,-6.0218,-2.4871 |
| 210,1264,N#Cc1cc(F)cc2c1ONO2,-6.8055,-2.3048 |
| 211,1984,O=C(O)C1=COC=C(F)C1,-6.6776,-2.0054 |
| 212,1224,CC(=O)c1nccnc1O,-7.4504,-2.8 |
| 213,2085,O=C1OC2=NCC[C@@H]2O1,-8.3566,-1.1619 |
| 214,1975,Cn1ccc(F)c1,-6.2695,-0.585 |
| 215,2885,O=C(O)C1=C(F)CC=CO1,-6.5633,-2.1007 |
| 216,2668,Nc1cnc(N)n1C=O,-5.6871,-1.8041 |
| 217,2180,C/N=c1\occoc1=O,-7.0749,-2.5252 |
| 218,2113,O=Cn1cc(O)c(O)c1,-6.332,-1.6217 |
| 219,883,N#Cc1sccc1F,-7.4069,-2.2041 |
| 220,733,FC(F)(Cl)C(F)(Cl)Cl,-8.8736,-1.434 |
| 221,2689,Cc1cc(=N)onc1F,-7.1457,-2.5823 |
| 222,2083,O=c1occnc1CO,-7.347,-2.7755 |
| 223,1964,Oc1ccc(O)[nH]1,-5.2926,-0.6258 |
| 224,3185,CNC1=C(F)OC=CO1,-5.5728,-0.6449 |
| 225,3036,Cc1ccc(O)cc1,-6.3892,-0.6612 |
| 226,166,CN(C)C=O,-7.3117,-0.5741 |
| 227,2595,Cc1cc([N+](=O)[O-])c[nH]1,-6.6967,-2.9905 |
| 228,358,CSC(C)=O,-7.4722,-1.366 |
| 229,2022,Nc1ccc(F)c(=O)o1,-6.1307,-1.9211 |
| 230,666,C#CC=O,-8.7185,-2.9279 |
| 231,2339,Cn1cc(F)ccc1=O,-6.5443,-1.8422 |
| 232,2244,Cc1cc(F)[nH]c(=O)c1,-6.6205,-1.4803 |
| 233,2066,O=C1N2[C@@H]3[C@H](O)[C@@]1(O)[C@@H]32,-7.7171,-1.1265 |
| 234,976,C#CC1=CC=C[C@@H]1N,-6.1851,-1.8367 |
| 235,1532,Fc1ccc(Cl)s1,-6.7021,-1.1619 |
| 236,2193,O=c1onc(C2CC2)o1,-8.0572,-1.1211 |
| 237,914,C#Cc1csc(OC)c1,-6.528,-1.3197 |
| 238,1635,Nc1cscc1[N+](=O)[O-],-6.2123,-3.298 |
| 239,2517,N#Cc1ccc(C(=O)O)cc1,-7.8777,-2.7483 |
| 240,2631,C=Cc1ccc[nH]1,-5.5728,-0.8762 |
| 241,2718,Nc1[nH]ccc(=O)c1F,-6.5008,-1.0748 |
| 242,43,O=Cc1ccc(O)cc1,-6.9035,-2.2939 |
| 243,1219,CC(=O)c1cncc(Cl)n1,-7.7089,-3.0313 |
| 244,2771,N#CC1=COC=C(F)O1,-6.3021,-2.1088 |
| 245,2816,C#CC1=COC=C[C@H]1C#N,-6.5661,-1.5973 |
| 246,2794,Cn1ccc(N)c1F,-5.4368,-0.6503 |
| 247,2832,Cc1c[nH]cc1C#N,-6.5171,-0.9306 |
| 248,2172,O=Cc1nc(CO)co1,-7.4368,-3.0123 |
| 249,1037,O=C(O)c1cncc(=O)[nH]1,-7.3008,-3.0476 |
| 250,174,C[C@H]1COC(=O)O1,-8.7865,-0.5932 |
| 251,257,O=C1C=CC(=O)N=N1,-7.4259,-4.9089 |
| 252,1201,N#Cc1nccnc1C(Cl)(Cl)Cl,-8.1715,-3.102 |
| 253,69,Fc1cc(F)c(F)c(F)c1F,-7.6055,-1.2925 |
| 254,1099,O=[N+]([O-])c1cnc(C(Cl)(Cl)Cl)cn1,-8.3375,-3.9755 |
| 255,2570,Cc1cc[nH]c1N,-5.4504,-0.6122 |
| 256,3156,CC1=C([N+](=O)[O-])OC=CO1,-6.2858,-3.2517 |
| 257,2486,NC1=C(F)CC=C1,-5.6245,-0.6993 |
| 258,665,C[C@@H](O)CO,-7.894,-0.6068 |
| 259,1701,COc1cc(O)cs1,-5.9212,-0.6313 |
| 260,777,Sc1ccccn1,-6.6531,-1.4558 |
| 261,3053,C#CC1=CCC=C1C(=O)O,-6.7375,-2.1986 |
| 262,752,C=CC=C,-6.5933,-1.1891 |
| 263,886,Cc1cscc1Cl,-6.7756,-0.9034 |
| 264,222,Cn1cncn1,-7.8341,-0.5768 |
| 265,507,Nc1sccc1[N+](=O)[O-],-6.3729,-2.8109 |
| 266,2560,Oc1ccc[nH]1,-5.7198,-0.6204 |
| 267,1190,Cc1cnc(N)cn1,-6.7375,-1.7442 |
| 268,7,C=C/C=C/C=C,-6.0327,-1.668 |
| 269,1703,O=C(O)c1cc(C(Cl)(Cl)Cl)cs1,-7.5375,-2.3728 |
| 270,1354,OC1=C(F)SC=CS1,-6.2178,-1.1537 |
| 271,322,S=C1NCCN1,-6.5851,-0.6095 |
| 272,1825,N#CC1=CSC(O)=CS1,-6.2504,-2.3565 |
| 273,1476,OC1=C(F)CC=C1,-6.0218,-0.8707 |
| 274,2192,COc1nc(=O)cco1,-8.0164,-1.9592 |
| 275,2235,O=C[C@H]1/C(=N\O)[C@H]2O[C@H]21,-7.728,-2.1061 |
| 276,2473,Cn1cccc1[N+](=O)[O-],-7.1103,-3.0803 |
| 277,467,C1CSCCS1,-6.4164,-0.5687 |
| 278,369,FC1(F)CCCCS1,-7.0259,-0.5877 |
| 279,984,C=C[C@@H]1C=CC=C1C#N,-6.8001,-2.2639 |
| 280,453,C[C@H](O)c1ccco1,-6.5144,-0.6095 |
| 281,1414,OC1=CCC=C1C(Cl)(Cl)Cl,-6.1878,-1.619 |
| 282,2833,Cc1cc(C(Cl)(Cl)Cl)c[nH]1,-6.2531,-1.736 |
| 283,647,Oc1cccc(O)c1,-6.3674,-0.6122 |
| 284,1774,O=C(O)C1=C(F)OC=CO1,-6.4137,-2.1415 |
| 285,800,c1nnn[nH]1,-8.7974,-1.219 |
| 286,206,ClC(Cl)Cl,-8.7266,-1.5619 |
| 287,2509,FC1=C(C(Cl)(Cl)Cl)C=CC1,-6.7457,-1.6979 |
| 288,2809,Oc1c[nH]cc1C(Cl)(Cl)Cl,-6.1007,-1.7333 |
| 289,1894,Oc1cc(F)c[nH]1,-5.7824,-0.6013 |
| 290,2240,C[C@@H]1Oc2cnoc2O1,-6.362,-1.1347 |
| 291,945,FC(F)(F)c1ccc(Cl)s1,-7.1185,-1.766 |
| 292,1024,COc1cncc(N)n1,-6.5334,-1.5537 |
| 293,2105,COc1cc(C=O)no1,-7.064,-2.898 |
| 294,1568,O=C(O)c1ccsc1C(Br)(Br)Br,-7.2219,-2.683 |
| 295,2212,O=C1CNC(=O)[C@@]12CO2,-7.6654,-2.185 |
| 296,1518,Clc1cccc2c1ONO2,-6.5933,-1.0041 |
| 297,2707,Nc1c[nH]c(=O)cc1F,-5.9674,-1.6163 |
| 298,1040,C=Cc1cncc(N)n1,-6.6477,-2.1388 |
| 299,2935,O=C(O)C1=C(F)OC=CC1,-6.8218,-1.9428 |
| 300,1278,C#Cc1ccc(Cl)s1,-6.4164,-1.7279 |
| 301,1938,Cc1ccc(F)n1C,-5.8504,-0.6149 |
| 302,907,FC(F)(F)c1ccsc1Cl,-7.0205,-1.5782 |
| 303,500,COc1ccc(C#N)s1,-6.4708,-1.8177 |
| 304,2719,Cn1cncc(F)c1=O,-7.3225,-1.932 |
| 305,3184,CCC1=C(F)OC=CO1,-5.7143,-0.6449 |
| 306,1559,BrC(Br)(Br)c1cccs1,-6.977,-2.7374 |
| 307,2179,C#CCOC(=O)C(N)=O,-7.9919,-2.2503 |
| 308,885,Cc1cscc1O,-6.4164,-0.6557 |
| 309,35,NC(=S)C(N)=S,-6.5824,-3.0095 |
| 310,3068,C#C[C@@H]1C=CSC=C1N,-5.7252,-0.751 |
| 311,2368,C[C]1N=C(NC=O)[N]N1,-7.0804,-1.0857 |
| 312,2874,CC1=COC(F)=CC1,-6.1661,-0.6068 |
| 313,384,CNC,-7.1919,-0.5796 |
| 314,1325,CCc1ccsc1,-6.5062,-0.6612 |
| 315,2680,Nc1n[nH]c([C@H]2CO2)n1,-6.9144,-0.6285 |
| 316,1560,Oc1sccc1F,-6.3048,-0.7619 |
| 317,757,O=S(=O)(O)O,-8.811,-0.9551 |
| 318,2475,COc1cc[nH]c1,-5.8994,-0.5714 |
| 319,1707,Oc1csc(C(F)(F)F)c1,-6.6178,-1.5347 |
|
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