0 B5R0.1 C=C(C)CNN 4045392 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 CC(C)N=[N+]=[N-] 4041293 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.1 CC(N)CCO 4027026 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 CC(O)CNN 4028962 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.1 CNCC(C)O 4035012 [0,0,0,0,0,0|3,0,0]=3 5 B4R0.1 CC(=O)CN 4035253 [1,0,0,0,0,0|2,0,1]=4 6 B4R0.1 CC(C)NN 4032832 [1,0,0,0,0,0|2,0,0]=3 7 B4R0.2 CCCNN 4085300 [1,0,0,0,0,0|2,0,0]=3 8 B6R0.1 C=CCC(O)CN 4080175 [0,1,0,0,0,0|2,0,0]=3 9 B6R0.1 CCC(C)CCN 4015078 [0,1,0,0,0,0|1,0,1]=3 10 B6R0.1 CCC(O)CNN 4030953 [0,1,0,0,0,0|3,0,0]=4 11 B6R0.1 CCCC(N)CC 4028240 [0,1,0,0,0,0|2,0,1]=4 12 B6R0.1 CCCC(N)CC 4088911 [0,1,0,0,0,0|2,0,1]=4 13 B6R0.1 CCNC(C)CC 4024881 [0,1,0,0,0,0|2,0,1]=4 14 B6R0.1 CCNC(C)CC 4089770 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.1 CCNC(C)CO 4027506 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.1 CCOC(C)CN 4029821 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.1 CNC(C)CCO 4027121 [0,1,0,0,0,0|0,0,2]=3 18 B6R0.1 CNCC(C)OC 4031677 [0,1,0,0,0,0|2,0,0]=3 19 B6R0.1 COC(C)CCN 4043534 [0,1,0,0,0,0|1,0,1]=3 20 B6R0.1 COCC(N)CO 4030437 [0,1,0,0,0,0|3,0,0]=4 21 B6R0.1 COCC(O)CN 4001723 [0,1,0,0,0,0|3,0,0]=4 22 B6R0.2 CC(C)CC(=N)N 4012906 [0,1,0,0,0,0|1,0,0]=2 23 B6R0.2 NC(=O)CC(=O)O 4027194 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.3 CC(C)C(=O)NN 3015435 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.3 CC(C)C(O)CN 4038941 [0,1,0,0,0,0|1,0,1]=3 26 B6R0.3 CC(C)\C(N)=N\O 4031815 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.3 CC(CN)N(C)C 4026858 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.3 CNC(C)C(C)C 4027192 [0,1,0,0,0,0|2,0,0]=3 29 B6R0.4 C=CCNC(C)C 4026873 [0,1,0,0,0,0|1,0,0]=2 30 B6R0.4 C=CCNC(C)C 4090944 [0,1,0,0,0,0|1,0,0]=2 31 B6R0.4 CC(C)SCCN 4012669 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.4 CC(C)SCCN 4089980 [0,1,0,0,0,0|1,0,1]=3 33 B6R0.5 CC(C)(C)CNN 4043230 [0,1,0,0,0,0|2,0,0]=3 34 B6R0.5 CC(C)(O)CCCl 4047844 [0,1,0,0,0,0|1,0,1]=3 35 B6R0.5 CC(C)(O)CCN 4044047 [0,1,0,0,0,0|1,0,1]=3 36 B6R0.5 CC(C)(O)CNN 4085384 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.5 CNCC(C)(C)C 4017477 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.5 CNCC(C)(C)O 4085463 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.5 COCC(C)(C)N 4017683 [0,1,0,0,0,0|2,0,0]=3 40 B6R1.2 CC1CNOC1 4040895 [0,0,0,1,0,0|1,0,1]=3 41 B6R1.2 NC1CCOC1 4003522 [0,0,0,1,0,0|1,0,2]=4 42 B6R1.2 OC1CNOC1 4044152 [0,0,0,1,0,0|2,0,1]=4 43 B6R1.3 CCNC1CC1 4110570 [0,0,0,1,0,0|2,0,1]=4 44 B6R1.3 CNCC1CC1 4033531 [0,0,0,1,0,0|2,0,0]=3 45 B6R1.5 N[C@H]1C[C@@H](O)C1 4054153 [0,0,0,1,0,0|1,0,2]=4 46 B6R1.5 N[C@H]1C[C@H](O)C1 4046339 [0,0,0,1,0,0|1,0,2]=4 47 B6R1.10 CC1(N)CCC1 4042856 [0,0,0,1,0,0|2,0,1]=4 48 B6R1.11 CC(N)C1CC1 4004109 [0,0,0,1,0,0|2,0,1]=4 49 B6R1.11 CC(N)C1CC1 4088031 [0,0,0,1,0,0|2,0,1]=4 50 B5R0.3 CC(CN)CO 4036254 [1,1,0,0,0,0|0,0,1]=3 51 B5R0.3 CC[C@@H](O)CN 4036900 [1,1,0,0,0,0|1,0,1]=4 52 B5R0.3 CNC(C)CO 4028640 [1,1,0,0,0,0|0,0,1]=3 53 B5R0.3 COC(C)C#N 4045776 [1,1,0,0,0,0|1,0,1]=4 54 B5R0.3 COC(C)CN 4031070 [1,1,0,0,0,0|1,0,0]=3 55 B5R0.3 COC(C)CO 4045600 [1,1,0,0,0,0|0,0,1]=3 56 B5R0.5 CC(C)C(=N)N 4034735 [1,1,0,0,0,0|1,0,0]=3 57 B5R0.5 CC(C)C(=N)N 4088764 [1,1,0,0,0,0|1,0,0]=3 58 B5R0.5 CC(O)C(=N)N 4048497 [1,1,0,0,0,0|2,0,0]=4 59 B5R0.2 C#CCCCBr 4079721 [1,1,0,0,0,0|1,0,1]=4 60 B5R0.2 C#CCCCN 4063954 [1,1,0,0,0,0|1,0,1]=4 61 B5R0.2 C=CCCCN 4075680 [1,1,0,0,0,0|1,0,0]=3 62 B5R0.2 C=CCCNC 4110731 [1,1,0,0,0,0|1,0,0]=3 63 B5R0.2 CNCCSC 4036386 [1,1,0,0,0,0|2,0,0]=4 64 B5R0.2 COCCNN 4108243 [1,1,0,0,0,0|2,0,0]=4 65 B5R0.2 NNCCCO 4085333 [1,1,0,0,0,0|2,0,0]=4 66 B7R0.2 CC(C)CC(=O)NN 3014977 [0,2,0,0,0,0|0,0,0]=2 67 B7R0.2 CC(C)CC(=O)NN 4032888 [0,2,0,0,0,0|0,0,0]=2 68 B7R0.2 CC(C)NC(=O)CBr 4023681 [0,2,0,0,0,0|1,0,0]=3 69 B7R0.2 CC(C)NC(=O)CN 4030242 [0,2,0,0,0,0|1,0,0]=3 70 B7R0.2 CC(C)NC(=O)CN 4091078 [0,2,0,0,0,0|1,0,0]=3 71 B7R0.2 CC(CN)CN(C)C 4027503 [0,2,0,0,0,0|2,0,0]=4 72 B7R0.2 CC(CO)CN(C)C 4027873 [0,2,0,0,0,0|2,0,0]=4 73 B7R0.2 CC(O)CC(=O)NN 3015526 [0,2,0,0,0,0|1,0,0]=3 74 B7R0.2 CCC(C)CC(=N)N 4012909 [0,2,0,0,0,0|1,0,0]=3 75 B7R0.2 CCC(C)CC(=N)N 4088237 [0,2,0,0,0,0|1,0,0]=3 76 B7R0.2 CCC(C)CC(C)=O 4031282 [0,2,0,0,0,0|0,0,0]=2 77 B7R0.2 CCN(C)CC(=O)O 4026801 [0,2,0,0,0,0|1,0,0]=3 78 B7R0.2 CCN(C)CC(C)=O 4028374 [0,2,0,0,0,0|1,0,0]=3 79 B7R0.2 CCN(C)CC(C)=O 4088950 [0,2,0,0,0,0|1,0,0]=3 80 B7R0.2 CN(C)C\C(N)=N\O 4033703 [0,2,0,0,0,0|1,0,1]=4 81 B7R0.2 CNC(=O)CC(=O)O 4027258 [0,2,0,0,0,0|1,0,1]=4 82 B7R0.2 CNC(C)CC(=O)O 4035495 [0,2,0,0,0,0|0,0,0]=2 83 B7R0.2 CNC(C)CC(C)C 4027376 [0,2,0,0,0,0|1,0,1]=4 84 B7R0.2 CNC(C)CC(C)C 4089905 [0,2,0,0,0,0|1,0,1]=4 85 B7R0.2 CNC(C)CC(N)=O 4043924 [0,2,0,0,0,0|0,0,0]=2 86 B7R0.3 CCCNC(C)CO 4027950 [0,2,0,0,0,0|1,0,1]=4 87 B7R0.3 CCCOC(C)CN 4031060 [0,2,0,0,0,0|1,0,1]=4 88 B7R0.5 CC(C)N(C)CCN 4025252 [0,2,0,0,0,0|1,0,1]=4 89 B7R0.5 CC(CCN)N(C)C 4026896 [0,2,0,0,0,0|1,0,1]=4 90 B7R0.5 CC(CCO)N(C)C 4027250 [0,2,0,0,0,0|0,0,2]=4 91 B7R0.7 CCCC(C)NCC 4024861 [0,2,0,0,0,0|1,0,1]=4 92 B7R0.7 CCNC(C)CCO 4027124 [0,2,0,0,0,0|0,0,2]=4 93 B7R0.7 CCOC(C)CNC 4030660 [0,2,0,0,0,0|2,0,0]=4 94 B7R0.11 CNC(C)(C)COC 4027390 [0,2,0,0,0,0|2,0,0]=4 95 B7R0.11 CNCC(C)(C)CO 4025868 [0,2,0,0,0,0|2,0,0]=4 96 B7R0.11 COC(C)(C)CCN 4021563 [0,2,0,0,0,0|1,0,1]=4 97 B7R0.11 COCC(C)(C)CN 4028135 [0,2,0,0,0,0|2,0,0]=4 98 B7R0.9 CC(=O)CC(F)(F)F 4034729 [0,2,0,0,0,0|2,0,0]=4 99 B7R0.9 CC(C)CC(C)(C)N 4043228 [0,2,0,0,0,0|1,0,1]=4 100 B7R0.9 CN(C)CC(C)(C)N 4035812 [0,2,0,0,0,0|2,0,0]=4 101 B7R0.16 CC(=O)C(=O)N(C)C 4051999 [0,2,0,0,0,0|1,0,1]=4 102 B7R0.16 CC(C(=O)O)N(C)C 4028231 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.16 CC(C)C(N)C(C)C 4035462 [0,2,0,0,0,0|1,0,1]=4 104 B7R0.14 CC(C)(O)C(O)CN 4070090 [0,2,0,0,0,0|1,0,1]=4 105 B7R0.14 CNC(C)C(C)(C)C 4028680 [0,2,0,0,0,0|2,0,0]=4 106 B7R0.15 CC(C)C(CN)CO 4039938 [0,2,0,0,0,0|0,0,2]=4 107 B7R0.15 CNC(CO)C(C)C 4044773 [0,2,0,0,0,0|0,0,2]=4 108 B7R0.4 C=CCNCC(C)C 4029119 [0,2,0,0,0,0|1,0,0]=3 109 B7R0.4 CC(C)CNCCO 4029069 [0,2,0,0,0,0|0,0,2]=4 110 B7R0.4 CC(C)NCCCO 4088008 [0,2,0,0,0,0|0,0,2]=4 111 B7R0.4 CC(C)NCCCO 5116284 [0,2,0,0,0,0|0,0,2]=4 112 B7R0.4 CC(C)OCCCO 4034289 [0,2,0,0,0,0|0,0,2]=4 113 B7R0.4 CCCCNC(C)C 4024831 [0,2,0,0,0,0|1,0,1]=4 114 B7R0.6 CC(=O)CCN(C)C 4090669 [0,2,0,0,0,0|1,0,0]=3 115 B7R0.6 CC(=O)CCN(C)C 5108147 [0,2,0,0,0,0|1,0,0]=3 116 B7R0.6 CC(C)CCC(=N)N 4012910 [0,2,0,0,0,0|1,0,0]=3 117 B7R0.6 CC(C)CCC(=N)N 4091144 [0,2,0,0,0,0|1,0,0]=3 118 B7R0.6 CC(C)CNC(C)C 4028720 [0,2,0,0,0,0|1,0,1]=4 119 B7R0.6 CC(C)CNC(C)C 4090247 [0,2,0,0,0,0|1,0,1]=4 120 B7R0.6 CC(C)NCC(=O)O 4028411 [0,2,0,0,0,0|0,0,0]=2 121 B7R0.6 CC(C)OCC(=O)O 4020858 [0,2,0,0,0,0|0,0,0]=2 122 B7R0.6 CC(C)SCC(=O)O 4028613 [0,2,0,0,0,0|0,0,0]=2 123 B7R0.6 CN(C)CCC(=N)N 4033502 [0,2,0,0,0,0|2,0,0]=4 124 B7R0.8 CC(C)(C)CCC#N 4041024 [0,2,0,0,0,0|1,0,1]=4 125 B7R0.8 CC(C)(C)CCCO 4040977 [0,2,0,0,0,0|0,0,2]=4 126 B7R0.8 CC(C)(C)SCCN 4028606 [0,2,0,0,0,0|1,0,1]=4 127 B7R0.8 CCNCC(C)(C)C 4017478 [0,2,0,0,0,0|1,0,1]=4 128 B7R0.8 CCOCC(C)(C)N 4026868 [0,2,0,0,0,0|1,0,1]=4 129 B7R0.8 CNCCC(C)(C)O 4021555 [0,2,0,0,0,0|1,0,1]=4 130 B5R1.2 CC1CCN1 4040985 [1,0,0,1,0,0|1,0,1]=4 131 B5R1.2 FC1CNC1 4108317 [1,0,0,1,0,0|2,0,0]=4 132 B5R1.2 OC1CCC1 4034696 [1,0,0,1,0,0|1,0,1]=4 133 B5R1.2 OC1CNC1 4002252 [1,0,0,1,0,0|2,0,0]=4 134 B5R1.2 OC1CSC1 4042896 [1,0,0,1,0,0|1,1,0]=4 135 B5R1.5 CC1(N)CC1 4021534 [1,0,0,1,0,0|1,0,1]=4 136 B5R1.1 C1CNOC1 4013261 [1,0,0,1,0,0|1,0,1]=4 137 B7R1.1 BrCC1CCOC1 4037584 [0,1,0,1,0,0|0,0,2]=4 138 B7R1.1 CCC1CCNC1 4018760 [0,1,0,1,0,0|1,0,1]=4 139 B7R1.1 COC1CCNC1 4029717 [0,1,0,1,0,0|1,0,1]=4 140 B7R1.1 NCC1CCCC1 4018103 [0,1,0,1,0,0|1,0,1]=4 141 B7R1.1 NCC1CCCC1 4110554 [0,1,0,1,0,0|1,0,1]=4 142 B7R1.1 NCC1CCOC1 4037969 [0,1,0,1,0,0|0,0,2]=4 143 B7R1.1 OCC1CCNC1 4003674 [0,1,0,1,0,0|1,0,1]=4 144 B7R1.2 CC1CNC(=O)C1 4026755 [0,1,0,1,0,0|0,0,0]=2 145 B7R1.2 CC1CNC(=O)O1 4043936 [0,1,0,1,0,0|1,0,0]=3 146 B7R1.2 CC1COC(=O)N1 4045335 [0,1,0,1,0,0|1,0,0]=3 147 B7R1.3 CC1CNCCO1 4019021 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.3 C[C@@H]1COCCN1 4037047 [0,1,0,1,0,0|0,0,2]=4 149 B7R1.3 C[C@H]1CNCCO1 4038541 [0,1,0,1,0,0|1,0,1]=4 150 B7R1.6 CNCC1CCC1 4031455 [0,1,0,1,0,0|2,0,0]=4 151 B7R1.6 N#CCC1CCC1 4031421 [0,1,0,1,0,0|1,0,1]=4 152 B7R1.6 NCCC1CCC1 4036646 [0,1,0,1,0,0|1,0,1]=4 153 B7R1.10 C=C1CC(C#N)C1 4034751 [0,1,0,1,0,0|1,0,1]=4 154 B7R1.10 CN1CC(CN)C1 4039121 [0,1,0,1,0,0|2,0,0]=4 155 B7R1.21 CCCC1(N)CC1 4021536 [0,1,0,1,0,0|1,0,1]=4 156 B7R1.22 CCC(N)C1CC1 4044918 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.22 OC(CBr)C1CC1 4047731 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.25 CC1(CN)COC1 4003584 [0,1,0,1,0,0|2,0,0]=4 159 B7R1.25 CC1(CO)CSC1 4048667 [0,1,0,1,0,0|2,0,0]=4 160 B7R1.20 CC(=O)CC1CC1 4002838 [0,1,0,1,0,0|0,0,0]=2 161 B7R1.20 N=C(N)NC1CC1 4032912 [0,1,0,1,0,0|2,0,0]=4 162 B7R1.19 CC(C)C1(N)CC1 4028147 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.23 CC1(C)CC1CN 4032113 [0,1,0,1,0,0|1,0,1]=4 164 B7R1.23 CC1(C)CC1CO 4033976 [0,1,0,1,0,0|0,0,2]=4 165 B7R1.7 CCCNC1CC1 4028302 [0,1,0,1,0,0|1,0,1]=4 166 B7R1.7 CCCNC1CC1 4110664 [0,1,0,1,0,0|1,0,1]=4 167 B7R1.7 CCNCC1CC1 4034470 [0,1,0,1,0,0|1,0,1]=4 168 B7R1.7 CCNCC1CC1 4110755 [0,1,0,1,0,0|1,0,1]=4 169 B7R1.14 CC1(C)CCCN1 4020218 [0,1,0,1,0,0|1,0,1]=4 170 B7R1.14 CC1(C)CCNC1 4018853 [0,1,0,1,0,0|1,0,1]=4 171 B7R1.14 CC1(N)CCCC1 4017355 [0,1,0,1,0,0|1,0,1]=4 172 B7R1.26 CC(C)(N)C1CC1 4108199 [0,1,0,1,0,0|1,0,1]=4 173 B7R2.1 C1CC1C2CO2 4051061 [0,0,0,2,0,0|0,0,2]=4