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|1,1,0]=2 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 B5R0.1 NC(=O)CCO 4070037 [0,0,0,0,0,0|2,1,1]=4 6 B5R0.1 NCCC(N)=O 4034723 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.1 CC(=O)CN 4035253 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 CC(C)NN 4032832 [1,0,0,0,0,0|2,0,0]=3 9 B4R0.1 CCC(=N)N 4012617 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 CCC(=N)N 4090083 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.2 CCCNN 4085300 [1,0,0,0,0,0|2,0,0]=3 12 B6R0.1 C=CCC(O)CN 4080175 [0,1,0,0,0,0|2,0,1]=4 13 B6R0.1 CCC(C)CCN 4015078 [0,1,0,0,0,0|1,0,0]=2 14 B6R0.1 CCC(O)CNN 4030953 [0,1,0,0,0,0|3,0,0]=4 15 B6R0.1 CCCC(N)CC 4028240 [0,1,0,0,0,0|2,0,0]=3 16 B6R0.1 CCCC(N)CC 4088911 [0,1,0,0,0,0|2,0,0]=3 17 B6R0.1 CCNC(C)CC 4024881 [0,1,0,0,0,0|2,0,0]=3 18 B6R0.1 CCNC(C)CC 4089770 [0,1,0,0,0,0|2,0,0]=3 19 B6R0.1 CCNC(C)CO 4027506 [0,1,0,0,0,0|2,0,0]=3 20 B6R0.1 CCOC(C)CN 4029821 [0,1,0,0,0,0|2,0,0]=3 21 B6R0.1 CNC(=O)CCCl 4027989 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.1 CNC(=O)CCO 4035059 [0,1,0,0,0,0|1,1,1]=4 23 B6R0.1 CNC(C)CCO 4027121 [0,1,0,0,0,0|0,1,0]=2 24 B6R0.1 CNCC(C)OC 4031677 [0,1,0,0,0,0|2,0,0]=3 25 B6R0.1 COC(=O)CCO 4041011 [0,1,0,0,0,0|1,1,1]=4 26 B6R0.1 COC(C)CCN 4043534 [0,1,0,0,0,0|1,0,0]=2 27 B6R0.1 COCC(N)CO 4030437 [0,1,0,0,0,0|3,0,0]=4 28 B6R0.1 COCC(O)CN 4001723 [0,1,0,0,0,0|3,0,0]=4 29 B6R0.2 CC(C)CC(=N)N 4012906 [0,1,0,0,0,0|1,0,1]=3 30 B6R0.3 CC(C)C(=O)NN 3015435 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 CC(C)C(O)CN 4038941 [0,1,0,0,0,0|1,0,0]=2 32 B6R0.3 CC(C)\C(N)=N\O 4031815 [0,1,0,0,0,0|1,1,1]=4 33 B6R0.3 CC(CN)N(C)C 4026858 [0,1,0,0,0,0|2,0,0]=3 34 B6R0.3 CN(C)C(=O)CN 4029380 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.3 CN(C)C(=O)CO 4033769 [0,1,0,0,0,0|1,1,1]=4 36 B6R0.3 CNC(C)C(C)C 4027192 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.4 C=CCNC(C)C 4026873 [0,1,0,0,0,0|1,0,1]=3 38 B6R0.4 C=CCNC(C)C 4090944 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.4 CC(C)SCCN 4012669 [0,1,0,0,0,0|1,0,0]=2 40 B6R0.4 CC(C)SCCN 4089980 [0,1,0,0,0,0|1,0,0]=2 41 B6R0.4 COCCC(C)=O 4022132 [0,1,0,0,0,0|1,1,1]=4 42 B6R0.4 CSCCC(=N)N 4042665 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.5 CC(C)(C)CNN 4043230 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.5 CC(C)(O)CCCl 4047844 [0,1,0,0,0,0|1,0,0]=2 45 B6R0.5 CC(C)(O)CCN 4044047 [0,1,0,0,0,0|1,0,0]=2 46 B6R0.5 CC(C)(O)CNN 4085384 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.5 CNCC(C)(C)C 4017477 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.5 CNCC(C)(C)O 4085463 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.5 COCC(C)(C)N 4017683 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.5 CS(=O)(=O)CCCl 4036406 [0,1,0,0,0,0|3,0,0]=4 51 B6R0.5 CS(=O)(=O)CCN 4030796 [0,1,0,0,0,0|3,0,0]=4 52 B6R1.2 CC1CNOC1 4040895 [0,0,0,1,0,0|1,1,0]=3 53 B6R1.2 NC1CCOC1 4003522 [0,0,0,1,0,0|1,1,0]=3 54 B6R1.2 OC1CNOC1 4044152 [0,0,0,1,0,0|2,1,0]=4 55 B6R1.3 CCNC1CC1 4110570 [0,0,0,1,0,0|2,0,0]=3 56 B6R1.3 CNCC1CC1 4033531 [0,0,0,1,0,0|2,0,0]=3 57 B6R1.5 N[C@H]1C[C@@H](O)C1 4054153 [0,0,0,1,0,0|1,1,0]=3 58 B6R1.5 N[C@H]1C[C@H](O)C1 4046339 [0,0,0,1,0,0|1,1,0]=3 59 B6R1.10 CC1(N)CCC1 4042856 [0,0,0,1,0,0|2,0,0]=3 60 B6R1.11 CC(N)C1CC1 4004109 [0,0,0,1,0,0|2,0,0]=3 61 B6R1.11 CC(N)C1CC1 4088031 [0,0,0,1,0,0|2,0,0]=3 62 B5R0.3 CC(CN)CO 4036254 [1,1,0,0,0,0|0,1,0]=3 63 B5R0.3 CC[C@@H](O)CN 4036900 [1,1,0,0,0,0|1,0,0]=3 64 B5R0.3 CNC(C)CO 4028640 [1,1,0,0,0,0|0,1,0]=3 65 B5R0.3 COC(C)C#N 4045776 [1,1,0,0,0,0|1,0,1]=4 66 B5R0.3 COC(C)CN 4031070 [1,1,0,0,0,0|1,0,0]=3 67 B5R0.3 COC(C)CO 4045600 [1,1,0,0,0,0|0,1,0]=3 68 B5R0.5 CC(C)C(=N)N 4034735 [1,1,0,0,0,0|1,0,1]=4 69 B5R0.5 CC(C)C(=N)N 4088764 [1,1,0,0,0,0|1,0,1]=4 70 B5R0.2 C#CCCCBr 4079721 [1,1,0,0,0,0|1,0,1]=4 71 B5R0.2 C#CCCCN 4063954 [1,1,0,0,0,0|1,0,1]=4 72 B5R0.2 C=CCCCN 4075680 [1,1,0,0,0,0|1,0,1]=4 73 B5R0.2 C=CCCNC 4110731 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.2 CNCCSC 4036386 [1,1,0,0,0,0|1,0,0]=3 75 B5R0.2 COCCNN 4108243 [1,1,0,0,0,0|2,0,0]=4 76 B5R0.2 NNCCCO 4085333 [1,1,0,0,0,0|1,1,0]=4 77 B7R0.2 CC(C)CC(=O)NN 3014977 [0,2,0,0,0,0|0,1,1]=4 78 B7R0.2 CC(C)CC(=O)NN 4032888 [0,2,0,0,0,0|0,1,1]=4 79 B7R0.2 CC(C)NC(=O)CBr 4023681 [0,2,0,0,0,0|1,0,1]=4 80 B7R0.2 CC(C)NC(=O)CN 4030242 [0,2,0,0,0,0|1,0,1]=4 81 B7R0.2 CC(C)NC(=O)CN 4091078 [0,2,0,0,0,0|1,0,1]=4 82 B7R0.2 CC(CN)CN(C)C 4027503 [0,2,0,0,0,0|2,0,0]=4 83 B7R0.2 CC(CO)CN(C)C 4027873 [0,2,0,0,0,0|1,1,0]=4 84 B7R0.2 CCC(C)CC(=N)N 4012909 [0,2,0,0,0,0|1,0,1]=4 85 B7R0.2 CCC(C)CC(=N)N 4088237 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.2 CCC(C)CC(C)=O 4031282 [0,2,0,0,0,0|0,1,1]=4 87 B7R0.2 CCC(N)CN(C)C 4026183 [0,2,0,0,0,0|2,0,0]=4 88 B7R0.2 CN(C)CC(O)CN 4030423 [0,2,0,0,0,0|1,1,0]=4 89 B7R0.2 CNC(C)CC(=O)O 4035495 [0,2,0,0,0,0|0,1,1]=4 90 B7R0.2 CNC(C)CC(C)C 4027376 [0,2,0,0,0,0|1,0,0]=3 91 B7R0.2 CNC(C)CC(C)C 4089905 [0,2,0,0,0,0|1,0,0]=3 92 B7R0.2 CNC(C)CC(N)=O 4043924 [0,2,0,0,0,0|0,1,1]=4 93 B7R0.3 CCCNC(C)CO 4027950 [0,2,0,0,0,0|1,0,0]=3 94 B7R0.3 CCCOC(C)CN 4031060 [0,2,0,0,0,0|1,0,0]=3 95 B7R0.3 CCN(C)CCCCl 4032711 [0,2,0,0,0,0|2,0,0]=4 96 B7R0.3 CCN(C)CCCCl 4090852 [0,2,0,0,0,0|2,0,0]=4 97 B7R0.3 CCN(C)CCCO 4027001 [0,2,0,0,0,0|1,1,0]=4 98 B7R0.3 CCOCC(O)CN 4001724 [0,2,0,0,0,0|2,0,0]=4 99 B7R0.5 CC(=O)N(C)CCO 4036108 [0,2,0,0,0,0|1,1,0]=4 100 B7R0.5 CC(C)N(C)CCN 4025252 [0,2,0,0,0,0|1,0,0]=3 101 B7R0.5 CC(CCN)N(C)C 4026896 [0,2,0,0,0,0|1,0,0]=3 102 B7R0.5 CC(CCO)N(C)C 4027250 [0,2,0,0,0,0|0,1,0]=3 103 B7R0.5 CN(C)C(=O)CCCl 4027165 [0,2,0,0,0,0|2,0,0]=4 104 B7R0.5 CN(C)C(=O)CCN 4033580 [0,2,0,0,0,0|2,0,0]=4 105 B7R0.5 CN(C)C(=O)CCO 4035245 [0,2,0,0,0,0|1,1,0]=4 106 B7R0.7 CCCC(C)NCC 4024861 [0,2,0,0,0,0|1,0,0]=3 107 B7R0.7 CCNC(C)CCO 4027124 [0,2,0,0,0,0|0,1,0]=3 108 B7R0.7 CCOC(C)CNC 4030660 [0,2,0,0,0,0|2,0,0]=4 109 B7R0.7 CN(CCN)CCO 4028518 [0,2,0,0,0,0|1,1,0]=4 110 B7R0.10 CCN(C)C(C)CO 4027973 [0,2,0,0,0,0|1,1,0]=4 111 B7R0.11 CCNC(C)(C)CO 4029235 [0,2,0,0,0,0|2,0,0]=4 112 B7R0.11 CCNC(C)(C)CO 4087910 [0,2,0,0,0,0|2,0,0]=4 113 B7R0.11 CNC(C)(C)COC 4027390 [0,2,0,0,0,0|2,0,0]=4 114 B7R0.11 CNCC(C)(C)CO 4025868 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.11 COC(C)(C)CCN 4021563 [0,2,0,0,0,0|1,0,0]=3 116 B7R0.11 COCC(C)(C)CN 4028135 [0,2,0,0,0,0|2,0,0]=4 117 B7R0.12 CCOC(CC)CN 4031082 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.12 CCOC(CC)CN 4091080 [0,2,0,0,0,0|2,0,0]=4 119 B7R0.9 CC(C)CC(C)(C)N 4043228 [0,2,0,0,0,0|1,0,0]=3 120 B7R0.9 CN(C)CC(C)(C)N 4035812 [0,2,0,0,0,0|2,0,0]=4 121 B7R0.16 CC(C)C(N)C(C)C 4035462 [0,2,0,0,0,0|1,0,0]=3 122 B7R0.13 CN(C)C(C)(C)CN 4027739 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.14 CC(C)(C)C(=O)CN 4030730 [0,2,0,0,0,0|1,0,1]=4 124 B7R0.14 CC(C)(O)C(O)CN 4070090 [0,2,0,0,0,0|1,0,0]=3 125 B7R0.14 CNC(C)C(C)(C)C 4028680 [0,2,0,0,0,0|2,0,0]=4 126 B7R0.15 CC(C)C(CN)CO 4039938 [0,2,0,0,0,0|0,1,0]=3 127 B7R0.15 CCC(CN)N(C)C 4028064 [0,2,0,0,0,0|2,0,0]=4 128 B7R0.15 CCC(CO)N(C)C 4026790 [0,2,0,0,0,0|1,1,0]=4 129 B7R0.15 CNC(CO)C(C)C 4044773 [0,2,0,0,0,0|0,1,0]=3 130 B7R0.4 C=CCNCC(C)C 4029119 [0,2,0,0,0,0|1,0,0]=3 131 B7R0.4 CC(C)CNCCO 4029069 [0,2,0,0,0,0|0,1,0]=3 132 B7R0.4 CC(C)NCCCO 4088008 [0,2,0,0,0,0|0,1,0]=3 133 B7R0.4 CC(C)NCCCO 5116284 [0,2,0,0,0,0|0,1,0]=3 134 B7R0.4 CC(C)OCCCO 4034289 [0,2,0,0,0,0|0,1,0]=3 135 B7R0.4 CCCCNC(C)C 4024831 [0,2,0,0,0,0|1,0,0]=3 136 B7R0.6 CC(=O)CCN(C)C 4090669 [0,2,0,0,0,0|1,1,0]=4 137 B7R0.6 CC(=O)CCN(C)C 5108147 [0,2,0,0,0,0|1,1,0]=4 138 B7R0.6 CC(C)CCC(=N)N 4012910 [0,2,0,0,0,0|1,0,0]=3 139 B7R0.6 CC(C)CCC(=N)N 4091144 [0,2,0,0,0,0|1,0,0]=3 140 B7R0.6 CC(C)CNC(C)C 4028720 [0,2,0,0,0,0|1,0,0]=3 141 B7R0.6 CC(C)CNC(C)C 4090247 [0,2,0,0,0,0|1,0,0]=3 142 B7R0.6 CC(C)NCC(=O)O 4028411 [0,2,0,0,0,0|0,1,1]=4 143 B7R0.6 CC(C)OCC(=O)O 4020858 [0,2,0,0,0,0|0,1,1]=4 144 B7R0.6 CC(C)SCC(=O)O 4028613 [0,2,0,0,0,0|0,1,1]=4 145 B7R0.6 CN(C)CCC(=N)N 4033502 [0,2,0,0,0,0|2,0,0]=4 146 B7R0.8 CC(C)(C)CCC#N 4041024 [0,2,0,0,0,0|1,0,0]=3 147 B7R0.8 CC(C)(C)CCCO 4040977 [0,2,0,0,0,0|0,1,0]=3 148 B7R0.8 CC(C)(C)SCCN 4028606 [0,2,0,0,0,0|1,0,0]=3 149 B7R0.8 CCNCC(C)(C)C 4017478 [0,2,0,0,0,0|1,0,0]=3 150 B7R0.8 CCOCC(C)(C)N 4026868 [0,2,0,0,0,0|1,0,0]=3 151 B7R0.8 CNCCC(C)(C)O 4021555 [0,2,0,0,0,0|1,0,0]=3 152 B5R1.2 CC1CCN1 4040985 [1,0,0,1,0,0|1,0,0]=3 153 B5R1.2 FC1CNC1 4108317 [1,0,0,1,0,0|2,0,0]=4 154 B5R1.2 OC1CCC1 4034696 [1,0,0,1,0,0|1,0,0]=3 155 B5R1.2 OC1CNC1 4002252 [1,0,0,1,0,0|2,0,0]=4 156 B5R1.2 OC1CSC1 4042896 [1,0,0,1,0,0|1,0,0]=3 157 B5R1.5 CC1(N)CC1 4021534 [1,0,0,1,0,0|1,0,0]=3 158 B5R1.1 C1CNOC1 4013261 [1,0,0,1,0,0|1,1,0]=4 159 B7R1.1 BrCC1CCOC1 4037584 [0,1,0,1,0,0|0,1,0]=3 160 B7R1.1 C=CC1CCNC1 4051562 [0,1,0,1,0,0|1,0,1]=4 161 B7R1.1 CCC1CCNC1 4018760 [0,1,0,1,0,0|1,0,0]=3 162 B7R1.1 COC1CCNC1 4029717 [0,1,0,1,0,0|1,0,0]=3 163 B7R1.1 N#CC1CCOC1 4036887 [0,1,0,1,0,0|0,1,1]=4 164 B7R1.1 NCC1CCCC1 4018103 [0,1,0,1,0,0|1,0,0]=3 165 B7R1.1 NCC1CCCC1 4110554 [0,1,0,1,0,0|1,0,0]=3 166 B7R1.1 NCC1CCOC1 4037969 [0,1,0,1,0,0|0,1,0]=3 167 B7R1.1 NNC1CCOC1 4055519 [0,1,0,1,0,0|1,1,0]=4 168 B7R1.1 OCC1CCNC1 4003674 [0,1,0,1,0,0|1,0,0]=3 169 B7R1.2 CC1CNC(=O)C1 4026755 [0,1,0,1,0,0|0,1,1]=4 170 B7R1.2 CN1CCC(N)C1 4035974 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.2 N[C@@H]1CC[C@H](O)C1 4037758 [0,1,0,1,0,0|1,1,0]=4 172 B7R1.3 BrC1CCCOC1 4032123 [0,1,0,1,0,0|1,1,0]=4 173 B7R1.3 CC1=CCNCC1 4036573 [0,1,0,1,0,0|1,0,1]=4 174 B7R1.3 CC1CNCCO1 4019021 [0,1,0,1,0,0|1,0,0]=3 175 B7R1.3 C[C@@H]1COCCN1 4037047 [0,1,0,1,0,0|0,1,0]=3 176 B7R1.3 C[C@H]1CNCCO1 4038541 [0,1,0,1,0,0|1,0,0]=3 177 B7R1.3 NC1CCCOC1 4018204 [0,1,0,1,0,0|1,1,0]=4 178 B7R1.3 O=C1CCCSC1 4021743 [0,1,0,1,0,0|1,0,1]=4 179 B7R1.4 N[C@H]1COC[C@@H]1O 4034126 [0,1,0,1,0,0|1,1,0]=4 180 B7R1.4 O[C@@H]1CNC[C@H]1F 4068804 [0,1,0,1,0,0|2,0,0]=4 181 B7R1.4 O[C@@H]1CNC[C@H]1O 4034532 [0,1,0,1,0,0|2,0,0]=4 182 B7R1.6 CNCC1CCC1 4031455 [0,1,0,1,0,0|2,0,0]=4 183 B7R1.6 N#CCC1CCC1 4031421 [0,1,0,1,0,0|1,0,1]=4 184 B7R1.6 NCCC1CCC1 4036646 [0,1,0,1,0,0|1,0,0]=3 185 B7R1.10 CCN1CC(O)C1 4042847 [0,1,0,1,0,0|1,1,0]=4 186 B7R1.10 CN1CC(CN)C1 4039121 [0,1,0,1,0,0|2,0,0]=4 187 B7R1.21 CCCC1(N)CC1 4021536 [0,1,0,1,0,0|1,0,0]=3 188 B7R1.22 CCC(N)C1CC1 4044918 [0,1,0,1,0,0|1,0,0]=3 189 B7R1.22 OC(CBr)C1CC1 4047731 [0,1,0,1,0,0|1,0,0]=3 190 B7R1.25 CC1(CN)COC1 4003584 [0,1,0,1,0,0|2,0,0]=4 191 B7R1.25 CC1(CO)CSC1 4048667 [0,1,0,1,0,0|2,0,0]=4 192 B7R1.20 CC(=O)CC1CC1 4002838 [0,1,0,1,0,0|0,1,1]=4 193 B7R1.19 CC(C)C1(N)CC1 4028147 [0,1,0,1,0,0|1,0,0]=3 194 B7R1.23 CC1(C)CC1CN 4032113 [0,1,0,1,0,0|1,0,0]=3 195 B7R1.23 CC1(C)CC1CO 4033976 [0,1,0,1,0,0|0,1,0]=3 196 B7R1.23 FC1(F)CC1CBr 4038642 [0,1,0,1,0,0|2,0,0]=4 197 B7R1.23 NCC1CC1(F)F 4037698 [0,1,0,1,0,0|2,0,0]=4 198 B7R1.23 OCC1CC1(F)F 4031320 [0,1,0,1,0,0|1,1,0]=4 199 B7R1.7 CCCNC1CC1 4028302 [0,1,0,1,0,0|1,0,0]=3 200 B7R1.7 CCCNC1CC1 4110664 [0,1,0,1,0,0|1,0,0]=3 201 B7R1.7 CCNCC1CC1 4034470 [0,1,0,1,0,0|1,0,0]=3 202 B7R1.7 CCNCC1CC1 4110755 [0,1,0,1,0,0|1,0,0]=3 203 B7R1.14 CC1(C)CCCN1 4020218 [0,1,0,1,0,0|1,0,0]=3 204 B7R1.14 CC1(C)CCNC1 4018853 [0,1,0,1,0,0|1,0,0]=3 205 B7R1.14 CC1(N)CCCC1 4017355 [0,1,0,1,0,0|1,0,0]=3 206 B7R1.26 CC(C)(N)C1CC1 4108199 [0,1,0,1,0,0|1,0,0]=3 207 B7R2.1 C1CC1C2CO2 4051061 [0,0,0,2,0,0|0,1,0]=3