0 B4R0.1 CC(N)CN AC-22047 [0,0,0,0,0,0|2,0,0]=2 1 B4R0.1 CC(N)CO AC-24046 [0,0,0,0,0,0|1,0,0]=1 2 B4R0.1 CCC(=N)N AC-6582 [0,0,0,0,0,0|3,0,1]=4 3 B4R0.1 C[C@@H](N)CO AC-24153 [0,0,0,0,0,0|1,0,0]=1 4 B4R0.1 C[C@@H](O)CN AC-7043 [0,0,0,0,0,0|1,0,0]=1 5 B4R0.1 C[C@@H](O)CO AC-14032 [0,0,0,0,0,0|0,0,0]=0 6 B4R0.1 C[C@H](N)CO AC-1565 [0,0,0,0,0,0|1,0,0]=1 7 B4R0.1 C[C@H](N)CO AC-24154 [0,0,0,0,0,0|1,0,0]=1 8 B4R0.1 C[C@H](O)CO AC-14033 [0,0,0,0,0,0|0,0,0]=0 9 B4R0.1 NC(=O)NO AC-22674 [0,0,0,0,0,0|2,0,2]=4 10 B4R0.1 NCC(N)=O AC-7069 [0,0,0,0,0,0|2,0,2]=4 11 B3R0.1 CNOC AC-5594 [1,0,0,0,0,0|3,0,0]=4 12 B3R0.1 NCCCl AC-22675 [1,0,0,0,0,0|2,0,0]=3 13 B3R0.1 NCCN AC-18109 [1,0,0,0,0,0|2,0,0]=3 14 B3R0.1 NCCS AC-301 [1,0,0,0,0,0|1,1,0]=3 15 B3R0.2 CC(=N)N AC-22530 [1,0,0,0,0,0|2,0,1]=4 16 B3R0.2 CC(=O)O AC-19080 [1,0,0,0,0,0|0,0,2]=3 17 B3R0.2 CC(=O)[O-] AC-18132 [1,0,0,0,0,0|0,0,3]=4 18 B3R0.2 CC(=O)[O-] AC-677 [1,0,0,0,0,0|0,0,3]=4 19 B3R0.2 CS(=O)[O-] AC-1087 [1,0,0,0,0,0|1,0,2]=4 20 B5R0.1 C#CCC(=O)O AC-30551 [0,1,0,0,0,0|2,0,1]=4 21 B5R0.1 C(Cl)CC(=O)O AC-16131 [0,1,0,0,0,0|2,0,1]=4 22 B5R0.1 COCC(=N)N AC-29357 [0,1,0,0,0,0|2,0,1]=4 23 B5R0.1 COC[C@@H](C)N AC-28410 [0,1,0,0,0,0|1,0,0]=2 24 B5R0.1 C[C@@H](O)CCO AC-5640 [0,1,0,0,0,0|0,0,0]=1 25 B5R0.1 O=C(O)CCS AC-4722 [0,1,0,0,0,0|1,1,1]=4 26 B5R0.3 C=C[C@@H](N)CO AC-30956 [0,1,0,0,0,0|1,0,1]=3 27 B5R0.3 COC(=O)CF AC-590 [0,1,0,0,0,0|1,0,2]=4 28 B5R0.3 COC(=O)CN AC-19215 [0,1,0,0,0,0|1,0,2]=4 29 B5R0.3 NC(CO)CO AC-13723 [0,1,0,0,0,0|1,0,0]=2 30 B5R0.3 NCC(O)CN AC-3376 [0,1,0,0,0,0|1,0,0]=2 31 B5R0.3 NCC(O)CO AC-23129 [0,1,0,0,0,0|0,0,0]=1 32 B5R0.3 NC[C@@H](O)CO AC-7033 [0,1,0,0,0,0|0,0,0]=1 33 B5R0.3 NC[C@H](O)CCl AC-26415 [0,1,0,0,0,0|1,0,0]=2 34 B5R0.3 NC[C@H](O)CO AC-13922 [0,1,0,0,0,0|0,0,0]=1 35 B5R0.3 NC[C@H](O)CO AC-7162 [0,1,0,0,0,0|0,0,0]=1 36 B5R0.3 OC[C@@H](O)CCl AC-7038 [0,1,0,0,0,0|0,0,0]=1 37 B5R0.3 OC[C@H](O)CCl AC-7037 [0,1,0,0,0,0|0,0,0]=1 38 B5R0.4 CC(C)(C)CN AC-26539 [0,1,0,0,0,0|2,0,0]=3 39 B5R0.4 CC(C)(O)CN AC-25613 [0,1,0,0,0,0|1,0,0]=2 40 B5R0.4 NCC(F)(F)F AC-6209 [0,1,0,0,0,0|3,0,0]=4 41 B5R0.4 NCS(=O)(=O)O AC-9853 [0,1,0,0,0,0|3,0,0]=4 42 B5R0.5 CC(Br)C(=O)O AC-190 [0,1,0,0,0,0|1,0,1]=3 43 B5R0.5 C[C@@H](O)[C@@H](C)O AC-26496 [0,1,0,0,0,0|0,0,0]=1 44 B5R0.5 C[C@H](Br)C(=O)O AC-28136 [0,1,0,0,0,0|1,0,1]=3 45 B5R0.5 C[C@H](N)C(=O)O AC-014 [0,1,0,0,0,0|1,0,1]=3 46 B5R0.5 C[C@H](N)C(=O)O AC-24031 [0,1,0,0,0,0|1,0,1]=3 47 B5R0.5 C[C@H](N)C(N)=O AC-24033 [0,1,0,0,0,0|1,0,2]=4 48 B5R0.5 C[C@H](O)C(=O)[O-] AC-14439 [0,1,0,0,0,0|0,0,2]=3 49 B5R0.5 C[C@H](O)[C@H](C)O AC-26495 [0,1,0,0,0,0|0,0,0]=1 50 B5R0.5 OB(O)B(O)O AC-33880 [0,1,0,0,0,0|3,0,0]=4 51 B5R1.2 ClC1CCC1 AC-10054 [0,0,0,1,0,0|2,0,0]=3 52 B5R1.2 FC1CNC1 AC-25612 [0,0,0,1,0,0|2,0,0]=3 53 B5R1.2 NC1CNC1 AC-24374 [0,0,0,1,0,0|2,0,0]=3 54 B5R1.2 O=C1CSC1 AC-33700 [0,0,0,1,0,0|0,1,2]=4 55 B5R1.2 OC1CNC1 AC-092 [0,0,0,1,0,0|1,0,0]=2 56 B5R1.2 OC1CNC1 AC-868 [0,0,0,1,0,0|1,0,0]=2 57 B5R1.3 BrCC1CC1 AC-8355 [0,0,0,1,0,0|2,0,0]=3 58 B5R1.3 ClCC1CO1 AC-2089 [0,0,0,1,0,0|1,0,0]=2 59 B5R1.3 ClC[C@@H]1CO1 AC-7035 [0,0,0,1,0,0|1,0,0]=2 60 B5R1.3 ClC[C@H]1CO1 AC-7036 [0,0,0,1,0,0|1,0,0]=2 61 B5R1.3 NCC1CC1 AC-13087 [0,0,0,1,0,0|2,0,0]=3 62 B5R1.3 OC[C@@H]1CO1 AC-7042 [0,0,0,1,0,0|0,0,0]=1 63 B5R1.3 OC[C@H]1CO1 AC-7041 [0,0,0,1,0,0|0,0,0]=1 64 B5R1.5 CC1(N)CC1 AC-29471 [0,0,0,1,0,0|2,0,0]=3 65 B2R0.1 CC#N AC-4985 [2,0,0,0,0,0|1,0,1]=4 66 B2R0.1 CON AC-5593 [2,0,0,0,0,0|2,0,0]=4 67 B4R0.2 CCSCC AC-18108 [1,1,0,0,0,0|1,0,0]=3 68 B4R0.2 CC[Zn]CC AC-1790 [1,1,0,0,0,0|1,0,0]=3 69 B4R0.2 CNCC#N AC-4442 [1,1,0,0,0,0|1,0,1]=4 70 B4R0.2 NCCCBr AC-150 [1,1,0,0,0,0|1,0,0]=3 71 B4R0.2 NCCCCl AC-8352 [1,1,0,0,0,0|1,0,0]=3 72 B4R0.3 C[Pt+2](C)(C)C AC-24210 [1,1,0,0,0,0|2,0,0]=4 73 B4R0.3 C[Pt+2](C)(C)C AC-24211 [1,1,0,0,0,0|2,0,0]=4 74 B6R0.1 C#CC[C@@H](O)CCl AC-18272 [0,2,0,0,0,0|1,0,0]=3 75 B6R0.1 C#CC[C@H](O)CCl AC-18271 [0,2,0,0,0,0|1,0,0]=3 76 B6R0.1 CC(CO)CCN AC-31753 [0,2,0,0,0,0|1,0,0]=3 77 B6R0.1 CNCC(O)CO AC-23234 [0,2,0,0,0,0|0,0,0]=2 78 B6R0.1 COC[C@@H](N)CO AC-13526 [0,2,0,0,0,0|1,0,0]=3 79 B6R0.1 OCC[C@@H](O)CO AC-13918 [0,2,0,0,0,0|0,0,0]=2 80 B6R0.1 OCC[C@H](O)CO AC-13895 [0,2,0,0,0,0|0,0,0]=2 81 B6R0.2 CC(C)CB(O)O AC-24794 [0,2,0,0,0,0|1,0,0]=3 82 B6R0.2 CC(O)CC(=O)O AC-5701 [0,2,0,0,0,0|0,0,0]=2 83 B6R0.2 CN(C)CC(=O)O AC-30735 [0,2,0,0,0,0|2,0,0]=4 84 B6R0.2 C[C@@H](N)CC(=O)O AC-22067 [0,2,0,0,0,0|1,0,0]=3 85 B6R0.2 C[C@H](N)CC(=O)O AC-5698 [0,2,0,0,0,0|1,0,0]=3 86 B6R0.2 C[C@H](O)CC(=O)[O-] AC-13946 [0,2,0,0,0,0|0,0,1]=3 87 B6R0.3 C=C(I)[C@H](C)CI AC-31281 [0,2,0,0,0,0|2,0,0]=4 88 B6R0.3 CC(C)[C@@H](N)CO AC-13953 [0,2,0,0,0,0|1,0,0]=3 89 B6R0.3 CC(C)[C@H](N)CO AC-057 [0,2,0,0,0,0|1,0,0]=3 90 B6R0.3 CC(C)[C@H](N)CO AC-13725 [0,2,0,0,0,0|1,0,0]=3 91 B6R0.3 CC[C@@H](N)C(=O)O AC-1209 [0,2,0,0,0,0|1,0,1]=4 92 B6R0.3 CC[C@H](N)C(=O)O AC-23985 [0,2,0,0,0,0|1,0,1]=4 93 B6R0.3 CN[C@H](C)C(=O)O AC-24129 [0,2,0,0,0,0|1,0,1]=4 94 B6R0.3 COC(=O)[C@@H](C)N AC-8640 [0,2,0,0,0,0|1,0,1]=4 95 B6R0.3 COC(=O)[C@H](C)N AC-36702 [0,2,0,0,0,0|1,0,1]=4 96 B6R0.3 CO[C@H](C)C(=O)O AC-31869 [0,2,0,0,0,0|0,0,1]=3 97 B6R0.3 C[C@H](CO)C(=O)O AC-9519 [0,2,0,0,0,0|0,0,0]=2 98 B6R0.3 NC(=O)[C@@H](N)CO AC-16681 [0,2,0,0,0,0|1,0,1]=4 99 B6R0.3 NC(CO)C(=O)O AC-24074 [0,2,0,0,0,0|1,0,0]=3 100 B6R0.3 NCC(N)C(=O)O AC-22379 [0,2,0,0,0,0|1,0,1]=4 101 B6R0.3 NCC(N)C(=O)O AC-5659 [0,2,0,0,0,0|1,0,1]=4 102 B6R0.3 NC[C@@H](N)C(=O)O AC-5660 [0,2,0,0,0,0|1,0,1]=4 103 B6R0.3 NC[C@H](N)C(=O)O AC-5654 [0,2,0,0,0,0|1,0,1]=4 104 B6R0.3 N[C@@H](CCl)C(=O)O AC-22368 [0,2,0,0,0,0|1,0,1]=4 105 B6R0.3 N[C@@H](CCl)C(=O)O AC-8102 [0,2,0,0,0,0|1,0,1]=4 106 B6R0.3 N[C@@H](CS)C(=O)O AC-12796 [0,2,0,0,0,0|1,0,1]=4 107 B6R0.3 N[C@H](CO)C(=O)O AC-24073 [0,2,0,0,0,0|1,0,0]=3 108 B6R0.3 N[C@H](CS)C(=O)O AC-7470 [0,2,0,0,0,0|1,0,1]=4 109 B6R0.3 N[C@H](CS)C(=O)O AC-7471 [0,2,0,0,0,0|1,0,1]=4 110 B6R0.3 OC(=O)[C@H](CO)N AC-1190 [0,2,0,0,0,0|1,0,0]=3 111 B6R0.3 [C@H](N)(CC)C(=O)O AC-1817 [0,2,0,0,0,0|1,0,1]=4 112 B6R0.4 CC(C)NCCCl AC-29461 [0,2,0,0,0,0|2,0,0]=4 113 B6R0.4 CN(C)CCCO AC-359 [0,2,0,0,0,0|2,0,0]=4 114 B6R0.5 O=S(=O)(O)CCO AC-538 [0,2,0,0,0,0|2,0,0]=4 115 B6R0.8 C#CC(C)(N)CC AC-9136 [0,2,0,0,0,0|2,0,0]=4 116 B6R0.8 CC(C)(C=O)CO AC-366 [0,2,0,0,0,0|0,0,1]=3 117 B6R0.9 COC(CBr)OC AC-2029 [0,2,0,0,0,0|1,0,0]=3 118 B6R0.7 CC(C)(Cl)C(=O)O AC-5641 [0,2,0,0,0,0|1,0,1]=4 119 B6R0.7 CC(C)(N)C(=O)O AC-2694 [0,2,0,0,0,0|1,0,1]=4 120 B6R0.7 C[C@@H](N)C(F)(F)F AC-25829 [0,2,0,0,0,0|2,0,0]=4 121 B6R0.7 C[C@H](N)C(F)(F)F AC-30074 [0,2,0,0,0,0|2,0,0]=4 122 B4R1.1 C1CNC1 AC-1060 [1,0,0,1,0,0|1,0,0]=3 123 B6R1.2 CC1CCCN1 AC-626 [0,1,0,1,0,0|2,0,0]=4 124 B6R1.2 C[C@@H]1CCCN1 AC-6782 [0,1,0,1,0,0|2,0,0]=4 125 B6R1.2 C[C@H]1CCCN1 AC-25577 [0,1,0,1,0,0|2,0,0]=4 126 B6R1.2 F[C@@H]1CCNC1 AC-25611 [0,1,0,1,0,0|2,0,0]=4 127 B6R1.2 NC1CC=CC1 AC-31017 [0,1,0,1,0,0|2,0,0]=4 128 B6R1.2 NC1CCNC1 AC-13298 [0,1,0,1,0,0|2,0,0]=4 129 B6R1.2 NC1CCNC1 AC-28106 [0,1,0,1,0,0|2,0,0]=4 130 B6R1.2 N[C@@H]1CCNC1 AC-13107 [0,1,0,1,0,0|2,0,0]=4 131 B6R1.2 N[C@@H]1CCNC1 AC-3508 [0,1,0,1,0,0|2,0,0]=4 132 B6R1.2 N[C@H]1CCNC1 AC-6713 [0,1,0,1,0,0|2,0,0]=4 133 B6R1.2 N[C@H]1CCOC1 AC-31360 [0,1,0,1,0,0|1,0,0]=3 134 B6R1.2 OC1CCNC1 AC-2443 [0,1,0,1,0,0|1,0,0]=3 135 B6R1.2 O[C@@H]1CCNC1 AC-13108 [0,1,0,1,0,0|1,0,0]=3 136 B6R1.2 O[C@@H]1CCNC1 AC-6381 [0,1,0,1,0,0|1,0,0]=3 137 B6R1.2 O[C@@H]1CCOC1 AC-13894 [0,1,0,1,0,0|0,0,0]=2 138 B6R1.2 O[C@H]1CCNC1 AC-1127 [0,1,0,1,0,0|1,0,0]=3 139 B6R1.2 O[C@H]1CCNC1 AC-27035 [0,1,0,1,0,0|1,0,0]=3 140 B6R1.2 O[C@H]1CCOC1 AC-1844 [0,1,0,1,0,0|0,0,0]=2 141 B6R1.2 O[C@H]1CCOC1 AC-491 [0,1,0,1,0,0|0,0,0]=2 142 B6R1.3 CNCC1CC1 AC-36909 [0,1,0,1,0,0|2,0,0]=4 143 B6R1.3 CSCC1CO1 AC-9028 [0,1,0,1,0,0|0,1,0]=3 144 B6R1.3 N#CCC1CC1 AC-29613 [0,1,0,1,0,0|2,0,0]=4 145 B6R1.3 NCCC1CC1 AC-31186 [0,1,0,1,0,0|2,0,0]=4 146 B6R1.3 NOCC1CC1 AC-8536 [0,1,0,1,0,0|1,0,0]=3 147 B6R1.5 CN1CC(N)C1 AC-9132 [0,1,0,1,0,0|2,0,0]=4 148 B6R1.10 CC1(N)CCC1 AC-26603 [0,1,0,1,0,0|2,0,0]=4 149 B6R1.10 CC1(N)COC1 AC-8261 [0,1,0,1,0,0|1,0,0]=3 150 B6R1.10 FC1(F)CNC1 AC-29797 [0,1,0,1,0,0|2,0,0]=4 151 B6R1.11 O=C([O-])C1CO1 AC-30693 [0,1,0,1,0,0|0,0,2]=4 152 B6R1.11 O=C([O-])[C@@H]1CO1 AC-30695 [0,1,0,1,0,0|0,0,2]=4 153 B6R1.11 O=C([O-])[C@H]1CO1 AC-30694 [0,1,0,1,0,0|0,0,2]=4 154 B6R1.11 OB(O)C1CC1 AC-6414 [0,1,0,1,0,0|2,0,0]=4 155 B6R1.6 BrCC1CCC1 AC-19697 [0,1,0,1,0,0|2,0,0]=4 156 B6R1.6 CNC1CCC1 AC-29607 [0,1,0,1,0,0|2,0,0]=4 157 B6R1.6 COC1CNC1 AC-23386 [0,1,0,1,0,0|1,0,0]=3 158 B6R1.6 N#CC1CNC1 AC-9151 [0,1,0,1,0,0|2,0,0]=4 159 B6R1.6 OCC1CCC1 AC-25568 [0,1,0,1,0,0|1,0,0]=3 160 B6R1.6 OCC1CNC1 AC-7925 [0,1,0,1,0,0|1,0,0]=3 161 B6R1.7 CC1(CN)CC1 AC-30547 [0,1,0,1,0,0|2,0,0]=4 162 B6R1.7 NC1(CF)CC1 AC-29807 [0,1,0,1,0,0|2,0,0]=4 163 B6R1.7 NC1(CO)CC1 AC-1482 [0,1,0,1,0,0|1,0,0]=3 164 B6R1.7 NC1(CO)CC1 AC-22289 [0,1,0,1,0,0|1,0,0]=3 165 B6R1.7 NCC1(O)CC1 AC-13210 [0,1,0,1,0,0|1,0,0]=3