0 B3R0.1 CCNC 2230a_100015525214_200000210301 [0,0,0,0,0,0|3,0,1]=4 1 B3R0.1 CCNC 2230a_106832991635_100000210202 [0,0,0,0,0,0|3,0,1]=4 2 B3R0.1 CCNC 34a_100102657272_100000210202 [0,0,0,0,0,0|3,0,1]=4 3 B3R0.1 CCNC 7a_106832991635_100000210202 [0,0,0,0,0,0|3,0,1]=4 4 B3R0.1 CCN[13CH3] 2230a_100015525214_200025704644 [0,0,0,0,0,0|3,0,1]=4 5 B3R0.1 CCOC 34a_100121572206_200000210301 [0,0,0,0,0,0|2,1,1]=4 6 B3R0.1 CCOC 34a_100138415774_100000210202 [0,0,0,0,0,0|2,1,1]=4 7 B3R0.1 CCO[13CH3] 34a_100121572206_200025704644 [0,0,0,0,0,0|2,1,1]=4 8 B3R0.1 CCSC 62a_100000210202_200000210301 [0,0,0,0,0,0|2,0,1]=3 9 B3R0.1 CCSC 62a_200000210301_100000210202 [0,0,0,0,0,0|2,0,1]=3 10 B3R0.1 CCS[13CH3] 62a_100000210202_200025704644 [0,0,0,0,0,0|2,0,1]=3 11 B3R0.1 CCS[13CH3] 62a_200025704644_100000210202 [0,0,0,0,0,0|2,0,1]=3 12 B3R0.1 CNCF 34a_100102657272_100015361967 [0,0,0,0,0,0|3,0,1]=4 13 B3R0.1 CNCF 7a_106832991635_100015361967 [0,0,0,0,0,0|3,0,1]=4 14 B3R0.1 COCF 34a_100138415774_100015361967 [0,0,0,0,0,0|2,1,1]=4 15 B3R0.1 CSCF 62a_100015361967_200000210301 [0,0,0,0,0,0|2,0,1]=3 16 B3R0.1 CSCF 62a_200000210301_100015361967 [0,0,0,0,0,0|2,0,1]=3 17 B3R0.1 [13CH3]SCF 62a_100015361967_200025704644 [0,0,0,0,0,0|2,0,1]=3 18 B3R0.1 [13CH3]SCF 62a_200025704644_100015361967 [0,0,0,0,0,0|2,0,1]=3 19 B2R0.1 CNC 2230a_106832991635_200000210301 [1,0,0,0,0,0|2,0,1]=4 20 B2R0.1 CNC 34a_100102657272_200000210301 [1,0,0,0,0,0|2,0,1]=4 21 B2R0.1 CNC 7a_106832991635_200000210301 [1,0,0,0,0,0|2,0,1]=4 22 B2R0.1 CN[13CH3] 2230a_106832991635_200025704644 [1,0,0,0,0,0|2,0,1]=4 23 B2R0.1 CN[13CH3] 34a_100102657272_200025704644 [1,0,0,0,0,0|2,0,1]=4 24 B2R0.1 CN[13CH3] 7a_106832991635_200025704644 [1,0,0,0,0,0|2,0,1]=4 25 B2R0.1 COC 34a_100138415774_200000210301 [1,0,0,0,0,0|1,1,1]=4 26 B2R0.1 CO[13CH3] 34a_100138415774_200025704644 [1,0,0,0,0,0|1,1,1]=4 27 B2R0.1 CSC 62a_200000210301_200000210301 [1,0,0,0,0,0|1,0,1]=3 28 B2R0.1 CS[13CH3] 62a_200000210301_200025704644 [1,0,0,0,0,0|1,0,1]=3 29 B2R0.1 CS[13CH3] 62a_200025704644_200000210301 [1,0,0,0,0,0|1,0,1]=3 30 B2R0.1 [13CH3]S[13CH3] 62a_200025704644_200025704644 [1,0,0,0,0,0|1,0,1]=3 31 B4R0.1 C#CC(=O)C 1458a_100000211873_200000210301 [0,1,0,0,0,0|2,0,1]=4 32 B4R0.1 C#CC(=O)[13CH3] 1458a_100000211873_200025704644 [0,1,0,0,0,0|2,0,1]=4 33 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [0,1,0,0,0,0|2,0,1]=4 34 B4R0.1 CC(C)S[13CH3] 62a_100000210206_200025704644 [0,1,0,0,0,0|2,0,1]=4 35 B4R0.1 CC(C)S[13CH3] 62a_200025704644_100000210206 [0,1,0,0,0,0|2,0,1]=4 36 B4R0.1 CSC(C)C 62a_100000210206_200000210301 [0,1,0,0,0,0|2,0,1]=4 37 B4R0.1 CSC(C)C 62a_200000210301_100000210206 [0,1,0,0,0,0|2,0,1]=4 38 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [0,1,0,0,0,0|2,0,1]=4 39 B4R0.2 C#CCNC 2230a_106832991635_100000038162 [0,1,0,0,0,0|3,0,0]=4 40 B4R0.2 C#CCNC 34a_100000212058_200000210301 [0,1,0,0,0,0|3,0,0]=4 41 B4R0.2 C#CCNC 34a_100102657272_100000184674 [0,1,0,0,0,0|3,0,0]=4 42 B4R0.2 C#CCNC 7a_106832991635_100000038162 [0,1,0,0,0,0|3,0,0]=4 43 B4R0.2 C#CCN[13CH3] 34a_100000212058_200025704644 [0,1,0,0,0,0|3,0,0]=4 44 B4R0.2 C#CCOC 34a_100000210247_200000210301 [0,1,0,0,0,0|2,0,0]=3 45 B4R0.2 C#CCOC 34a_100138415774_100000184674 [0,1,0,0,0,0|2,0,0]=3 46 B4R0.2 C#CCO[13CH3] 34a_100000210247_200025704644 [0,1,0,0,0,0|2,0,0]=3 47 B4R0.2 C#CCSC 62a_100000038162_200000210301 [0,1,0,0,0,0|2,0,0]=3 48 B4R0.2 C#CCS[13CH3] 62a_100000038162_200025704644 [0,1,0,0,0,0|2,0,0]=3 49 B4R0.2 C=CCOC 34a_100138415774_100015514636 [0,1,0,0,0,0|2,0,1]=4 50 B4R0.2 C=CCOC 34a_200000210373_200000210301 [0,1,0,0,0,0|2,0,1]=4 51 B4R0.2 C=CCO[13CH3] 34a_200000210373_200025704644 [0,1,0,0,0,0|2,0,1]=4 52 B4R0.2 C=CCSC 62a_100000210623_200000210301 [0,1,0,0,0,0|2,0,1]=4 53 B4R0.2 C=CCSC 62a_200000210301_100000210623 [0,1,0,0,0,0|2,0,1]=4 54 B4R0.2 C=CCS[13CH3] 62a_100000210623_200025704644 [0,1,0,0,0,0|2,0,1]=4 55 B4R0.2 C=CCS[13CH3] 62a_200025704644_100000210623 [0,1,0,0,0,0|2,0,1]=4 56 B4R0.2 CCCOC 34a_100000210258_200000210301 [0,1,0,0,0,0|2,0,1]=4 57 B4R0.2 CCCOC 34a_100138415774_100000210303 [0,1,0,0,0,0|2,0,1]=4 58 B4R0.2 CCCO[13CH3] 34a_100000210258_200025704644 [0,1,0,0,0,0|2,0,1]=4 59 B4R0.2 CCCSC 62a_100000210303_200000210301 [0,1,0,0,0,0|2,0,1]=4 60 B4R0.2 CCCSC 62a_200000210301_100000210303 [0,1,0,0,0,0|2,0,1]=4 61 B4R0.2 CCCS[13CH3] 62a_100000210303_200025704644 [0,1,0,0,0,0|2,0,1]=4 62 B4R0.2 CCCS[13CH3] 62a_200025704644_100000210303 [0,1,0,0,0,0|2,0,1]=4 63 B4R0.2 CCSCC 62a_100000210202_100000210202 [0,1,0,0,0,0|2,0,1]=4 64 B4R0.2 CCSCF 62a_100000210202_100015361967 [0,1,0,0,0,0|2,0,1]=4 65 B4R0.2 CCSCF 62a_100015361967_100000210202 [0,1,0,0,0,0|2,0,1]=4 66 B4R0.2 CNCC#N 2230a_106832991635_100011215382 [0,1,0,0,0,0|2,0,0]=3 67 B4R0.2 CNCC#N 7a_106832991635_100011215382 [0,1,0,0,0,0|2,0,0]=3 68 B4R0.2 CNCCO 2230a_100016997473_200000210301 [0,1,0,0,0,0|1,0,2]=4 69 B4R0.2 CNCCO 2230a_106832991635_100000211926 [0,1,0,0,0,0|1,0,2]=4 70 B4R0.2 CNCCO 34a_100016990907_200000210301 [0,1,0,0,0,0|1,0,2]=4 71 B4R0.2 CNCCO 34a_100102657272_100000211926 [0,1,0,0,0,0|1,0,2]=4 72 B4R0.2 CNCCO 7a_106832991635_100000211926 [0,1,0,0,0,0|1,0,2]=4 73 B4R0.2 CNCOC 2230a_106832991635_100000766300 [0,1,0,0,0,0|3,0,0]=4 74 B4R0.2 CNCSC 2230a_106832991635_100011218213 [0,1,0,0,0,0|1,0,2]=4 75 B4R0.2 CNCSC 34a_100102657272_100011218213 [0,1,0,0,0,0|1,0,2]=4 76 B4R0.2 COCC=O 34a_100138415774_200009817547 [0,1,0,0,0,0|2,0,1]=4 77 B4R0.2 COCCBr 34a_100000211926_200000210301 [0,1,0,0,0,0|2,0,1]=4 78 B4R0.2 COCCF 34a_100138415774_100011217306 [0,1,0,0,0,0|2,0,1]=4 79 B4R0.2 COCCN 34a_100000210304_200000210301 [0,1,0,0,0,0|1,0,2]=4 80 B4R0.2 COCCO 34a_100138415774_100000211926 [0,1,0,0,0,0|2,0,1]=4 81 B4R0.2 COCSC 34a_100138415774_100011218213 [0,1,0,0,0,0|2,0,1]=4 82 B4R0.2 COCSC 62a_100000766300_200000210301 [0,1,0,0,0,0|2,0,1]=4 83 B4R0.2 COCSC 62a_200000210301_100000766300 [0,1,0,0,0,0|2,0,1]=4 84 B4R0.2 COCS[13CH3] 62a_100000766300_200025704644 [0,1,0,0,0,0|2,0,1]=4 85 B4R0.2 COCS[13CH3] 62a_200025704644_100000766300 [0,1,0,0,0,0|2,0,1]=4 86 B4R0.2 CSCC#N 62a_100011215382_200000210301 [0,1,0,0,0,0|1,0,0]=2 87 B4R0.2 CSCC#N 62a_200000210301_100011215382 [0,1,0,0,0,0|1,0,0]=2 88 B4R0.2 CSCC=O 62a_200000210301_200015260668 [0,1,0,0,0,0|2,0,1]=4 89 B4R0.2 CSCC=O 62a_200015260668_200000210301 [0,1,0,0,0,0|2,0,1]=4 90 B4R0.2 CSCCF 62a_100011217306_200000210301 [0,1,0,0,0,0|2,0,1]=4 91 B4R0.2 CSCCF 62a_200000210301_100011217306 [0,1,0,0,0,0|2,0,1]=4 92 B4R0.2 CSCCO 62a_100000211926_200000210301 [0,1,0,0,0,0|2,0,1]=4 93 B4R0.2 CSCCO 62a_200000210301_100000211926 [0,1,0,0,0,0|2,0,1]=4 94 B4R0.2 CSCSC 62a_100011218213_200000210301 [0,1,0,0,0,0|2,0,1]=4 95 B4R0.2 CSCSC 62a_200000210301_100011218213 [0,1,0,0,0,0|2,0,1]=4 96 B4R0.2 CSCS[13CH3] 62a_100011218213_200025704644 [0,1,0,0,0,0|2,0,1]=4 97 B4R0.2 CSCS[13CH3] 62a_200025704644_100011218213 [0,1,0,0,0,0|2,0,1]=4 98 B4R0.2 FCSCF 62a_100015361967_100015361967 [0,1,0,0,0,0|2,0,1]=4 99 B4R0.2 [13CH3]NCCO 2230a_100016997473_200025704644 [0,1,0,0,0,0|1,0,2]=4 100 B4R0.2 [13CH3]NCCO 34a_100016990907_200025704644 [0,1,0,0,0,0|1,0,2]=4 101 B4R0.2 [13CH3]OCCBr 34a_100000211926_200025704644 [0,1,0,0,0,0|2,0,1]=4 102 B4R0.2 [13CH3]OCCN 34a_100000210304_200025704644 [0,1,0,0,0,0|1,0,2]=4 103 B4R0.2 [13CH3]SCC#N 62a_100011215382_200025704644 [0,1,0,0,0,0|1,0,0]=2 104 B4R0.2 [13CH3]SCC#N 62a_200025704644_100011215382 [0,1,0,0,0,0|1,0,0]=2 105 B4R0.2 [13CH3]SCC=O 62a_200015260668_200025704644 [0,1,0,0,0,0|2,0,1]=4 106 B4R0.2 [13CH3]SCC=O 62a_200025704644_200015260668 [0,1,0,0,0,0|2,0,1]=4 107 B4R0.2 [13CH3]SCCF 62a_100011217306_200025704644 [0,1,0,0,0,0|2,0,1]=4 108 B4R0.2 [13CH3]SCCF 62a_200025704644_100011217306 [0,1,0,0,0,0|2,0,1]=4 109 B4R0.2 [13CH3]SCCO 62a_100000211926_200025704644 [0,1,0,0,0,0|2,0,1]=4 110 B4R0.2 [13CH3]SCCO 62a_200025704644_100000211926 [0,1,0,0,0,0|2,0,1]=4 111 B5R0.1 CC(=O)CC#N 1458a_100000070787_100011214920 [0,2,0,0,0,0|1,0,1]=4 112 B5R0.1 CC(=O)CC#N 1458a_100051588842_200000210301 [0,2,0,0,0,0|1,0,1]=4 113 B5R0.1 CN(C)CC#N 2230a_100000748184_200000210301 [0,2,0,0,0,0|2,0,0]=4 114 B5R0.1 CN(C)CC#N 2230a_100102631434_100011215382 [0,2,0,0,0,0|2,0,0]=4 115 B5R0.1 CN(C)CC#N 269982a_100102631434_100011214920 [0,2,0,0,0,0|2,0,0]=4 116 B5R0.1 CN([13CH3])CC#N 2230a_100000748184_200025704644 [0,2,0,0,0,0|2,0,0]=4 117 B5R0.1 [13CH3]C(=O)CC#N 1458a_100051588842_200025704644 [0,2,0,0,0,0|1,0,1]=4 118 B5R0.3 C#CC(C)OC 34a_100138415774_200000035995 [0,2,0,0,0,0|2,0,0]=4 119 B5R0.3 C#CC(C)SC 62a_200000035995_200000210301 [0,2,0,0,0,0|2,0,0]=4 120 B5R0.3 C#CC(C)S[13CH3] 62a_200000035995_200025704644 [0,2,0,0,0,0|2,0,0]=4 121 B5R0.3 C#C[C@@H](C)OC 34a_100009815206_200000210301 [0,2,0,0,0,0|2,0,0]=4 122 B5R0.3 C#C[C@@H](C)OC 7a_100009815206_200000210301 [0,2,0,0,0,0|2,0,0]=4 123 B5R0.3 C#C[C@@H](C)O[13CH3] 34a_100009815206_200025704644 [0,2,0,0,0,0|2,0,0]=4 124 B5R0.3 C#C[C@@H](C)O[13CH3] 7a_100009815206_200025704644 [0,2,0,0,0,0|2,0,0]=4 125 B5R0.3 CC(C#N)N[13CH3] 2230a_100000737613_200025704644 [0,2,0,0,0,0|2,0,0]=4 126 B5R0.3 CC(C#N)O[13CH3] 34a_100011218135_200025704644 [0,2,0,0,0,0|1,0,0]=3 127 B5R0.3 CC(C#N)S[13CH3] 62a_100000703298_200025704644 [0,2,0,0,0,0|1,0,0]=3 128 B5R0.3 CC(C#N)S[13CH3] 62a_200025704644_100000703298 [0,2,0,0,0,0|1,0,0]=3 129 B5R0.3 CNC(C)C#N 2230a_100000737613_200000210301 [0,2,0,0,0,0|2,0,0]=4 130 B5R0.3 CNC(C)C#N 2230a_106832991635_100000184139 [0,2,0,0,0,0|2,0,0]=4 131 B5R0.3 CNC(C)C#N 7a_106832991635_100000703298 [0,2,0,0,0,0|2,0,0]=4 132 B5R0.3 COC(C)C#N 34a_100011218135_200000210301 [0,2,0,0,0,0|1,0,0]=3 133 B5R0.3 CSC(C)C#N 62a_100000703298_200000210301 [0,2,0,0,0,0|1,0,0]=3 134 B5R0.3 CSC(C)C#N 62a_200000210301_100000703298 [0,2,0,0,0,0|1,0,0]=3 135 B5R0.3 CSC(F)C#N 62a_200000117898_200000210301 [0,2,0,0,0,0|1,0,0]=3 136 B5R0.3 CSC(F)C#N 62a_200000210301_200000117898 [0,2,0,0,0,0|1,0,0]=3 137 B5R0.3 [13CH3]SC(F)C#N 62a_200000117898_200025704644 [0,2,0,0,0,0|1,0,0]=3 138 B5R0.3 [13CH3]SC(F)C#N 62a_200025704644_200000117898 [0,2,0,0,0,0|1,0,0]=3 139 B5R0.2 C#CCCOC 34a_100011215631_200000210301 [0,2,0,0,0,0|2,0,0]=4 140 B5R0.2 C#CCCOC 34a_100138415774_100000688953 [0,2,0,0,0,0|2,0,0]=4 141 B5R0.2 C#CCCO[13CH3] 34a_100011215631_200025704644 [0,2,0,0,0,0|2,0,0]=4 142 B5R0.2 C#CCCSC 62a_100000688953_200000210301 [0,2,0,0,0,0|2,0,0]=4 143 B5R0.2 C#CCCSC 62a_200000210301_100000688953 [0,2,0,0,0,0|2,0,0]=4 144 B5R0.2 C#CCCS[13CH3] 62a_100000688953_200025704644 [0,2,0,0,0,0|2,0,0]=4 145 B5R0.2 C#CCCS[13CH3] 62a_200025704644_100000688953 [0,2,0,0,0,0|2,0,0]=4 146 B5R0.2 C#CCOCC 34a_100000210247_100000210202 [0,2,0,0,0,0|2,0,0]=4 147 B5R0.2 C#CCOCC 34a_100121572206_100000184674 [0,2,0,0,0,0|2,0,0]=4 148 B5R0.2 C#CCOCF 34a_100000210247_100015361967 [0,2,0,0,0,0|2,0,0]=4 149 B5R0.2 C#CCSCC 62a_100000038162_100000210202 [0,2,0,0,0,0|2,0,0]=4 150 B5R0.2 C#CCSCF 62a_100000038162_100015361967 [0,2,0,0,0,0|2,0,0]=4 151 B5R0.2 CC#CCOC 34a_100000761923_200000210301 [0,2,0,0,0,0|2,0,0]=4 152 B5R0.2 CC#CCOC 34a_100138415774_100000748600 [0,2,0,0,0,0|2,0,0]=4 153 B5R0.2 CC#CCO[13CH3] 34a_100000761923_200025704644 [0,2,0,0,0,0|2,0,0]=4 154 B5R0.2 CC#CCSC 62a_100000748600_200000210301 [0,2,0,0,0,0|2,0,0]=4 155 B5R0.2 CC#CCSC 62a_200000210301_100000748600 [0,2,0,0,0,0|2,0,0]=4 156 B5R0.2 CC#CCS[13CH3] 62a_100000748600_200025704644 [0,2,0,0,0,0|2,0,0]=4 157 B5R0.2 CC#CCS[13CH3] 62a_200025704644_100000748600 [0,2,0,0,0,0|2,0,0]=4 158 B5R0.2 CCNCC#N 2230a_100015525214_100011215382 [0,2,0,0,0,0|2,0,0]=4 159 B5R0.2 CCSCC#N 62a_100000210202_100011215382 [0,2,0,0,0,0|1,0,0]=3 160 B5R0.2 CCSCC#N 62a_100011215382_100000210202 [0,2,0,0,0,0|1,0,0]=3 161 B5R0.2 CCSCCO 62a_100000210202_100000211926 [0,2,0,0,0,0|1,0,1]=4 162 B5R0.2 CCSCCO 62a_100000211926_100000210202 [0,2,0,0,0,0|1,0,1]=4 163 B5R0.2 CCSCOC 62a_100000210202_100000766300 [0,2,0,0,0,0|1,0,1]=4 164 B5R0.2 CCSCOC 62a_100000766300_100000210202 [0,2,0,0,0,0|1,0,1]=4 165 B5R0.2 CNCCC#N 2230a_106832991635_100011215226 [0,2,0,0,0,0|2,0,0]=4 166 B5R0.2 CNCCC#N 7a_106832991635_100000184422 [0,2,0,0,0,0|2,0,0]=4 167 B5R0.2 COCSCF 62a_100000766300_100015361967 [0,2,0,0,0,0|1,0,1]=4 168 B5R0.2 COCSCF 62a_100015361967_100000766300 [0,2,0,0,0,0|1,0,1]=4 169 B5R0.2 CSCCC#N 62a_100011215226_200000210301 [0,2,0,0,0,0|1,0,0]=3 170 B5R0.2 CSCCC#N 62a_200000210301_100011215226 [0,2,0,0,0,0|1,0,0]=3 171 B5R0.2 CSCSC#N 62a_100000211825_200000210301 [0,2,0,0,0,0|0,1,0]=3 172 B5R0.2 CSCSC#N 62a_200000210301_100000211825 [0,2,0,0,0,0|0,1,0]=3 173 B5R0.2 N#CCSCF 62a_100011215382_100015361967 [0,2,0,0,0,0|1,0,0]=3 174 B5R0.2 N#CCSCF 62a_100015361967_100011215382 [0,2,0,0,0,0|1,0,0]=3 175 B5R0.2 OCCSCF 62a_100000211926_100015361967 [0,2,0,0,0,0|1,0,1]=4 176 B5R0.2 OCCSCF 62a_100015361967_100000211926 [0,2,0,0,0,0|1,0,1]=4 177 B5R0.2 [13CH3]SCCC#N 62a_100011215226_200025704644 [0,2,0,0,0,0|1,0,0]=3 178 B5R0.2 [13CH3]SCCC#N 62a_200025704644_100011215226 [0,2,0,0,0,0|1,0,0]=3 179 B5R0.2 [13CH3]SCSC#N 62a_100000211825_200025704644 [0,2,0,0,0,0|0,1,0]=3 180 B5R0.2 [13CH3]SCSC#N 62a_200025704644_100000211825 [0,2,0,0,0,0|0,1,0]=3