0 B5R0.3 CC(CCl)CCl T31230 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.3 CCC(C)C=O T5090 [0,0,0,0,0,0|0,0,0]=0 2 B5R0.3 CCC(O)C=C TN6958 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.3 NC[C@@H](O)CCl T21259 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.3 OCC(O)C=O T4918 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.3 OCC(O)CO T4776 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.3 OCC(S)CS T0781 [0,0,0,0,0,0|2,0,2]=4 7 B4R0.1 CC(=O)C=O T19536 [1,0,0,0,0,0|1,0,1]=3 8 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 CC(N)C=O T29820 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.1 CC(N)CO T27792 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 COC(C)=N T24458 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 COC(N)=O T2151 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 C[C@H](O)CO T12810 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 NC(=O)CI T8897 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 NCC(N)=O T3127 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 NCC(O)=O T2O2728 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 NCC([O-])=O T4505 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 NCC([O-])=O T4512 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 OC(=O)C=O T16356 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 OC(=O)C=O T4843 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 OCC(O)=O T5985 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 [O-]C(=O)CS T8530 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 [O-]CC([O-])=O T2410 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.2 CCNCC T31448 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.2 CCNCC T9038 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 CNCCO TN2779 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.2 CSCC=C T5579 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.2 NCCC#N T13475 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.2 OCCCO T40585 [1,0,0,0,0,0|1,0,2]=4 30 B6R0.1 O[C@@H](CC#N)C=C T25275 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 C/C=C(/C)C(O)=O T3328 [0,1,0,0,0,0|0,0,2]=3 32 B6R0.3 C/C=C(\C)C(O)=O T5542 [0,1,0,0,0,0|0,0,2]=3 33 B6R0.3 CC(=O)C(/C)=N/O T2176 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.3 CC(CN)C(O)=O T4887 [0,1,0,0,0,0|1,0,0]=2 35 B6R0.3 CC(CO)C(O)=O T19619 [0,1,0,0,0,0|1,0,0]=2 36 B6R0.3 CC(CO)C([O-])=O T29401 [0,1,0,0,0,0|1,0,0]=2 37 B6R0.3 CCC(=O)C(O)=O T5060 [0,1,0,0,0,0|1,0,1]=3 38 B6R0.3 CCC(N)C(O)=O TN6936 [0,1,0,0,0,0|1,0,0]=2 39 B6R0.3 CCC(O)C([O-])=O T4738 [0,1,0,0,0,0|1,0,0]=2 40 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,1,0,0,0,0|1,0,0]=2 41 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,1,0,0,0,0|1,0,0]=2 42 B6R0.3 CN(N=O)C(N)=O T4169 [0,1,0,0,0,0|3,0,0]=4 43 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,1,0,0,0,0|1,0,0]=2 45 B6R0.3 NC(CO)C(O)=O T8363 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.3 NC(CS)C(=O)O T8141 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.3 NCC(N)C(O)=O T4755 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.3 NC[C@H](N)C(O)=O T5978 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.3 NC[C@H](N)C(O)=O T7335 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [0,1,0,0,0,0|2,0,0]=3 51 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,1,0,0,0,0|2,0,0]=3 53 B6R0.3 N[C@@H](CS)C(O)=O T1547L [0,1,0,0,0,0|2,0,0]=3 54 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [0,1,0,0,0,0|2,0,0]=3 56 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [0,1,0,0,0,0|2,0,0]=3 57 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.3 N[C@H](CS)C(O)=O T10933 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,1,0,0,0,0|1,0,0]=2 60 B6R0.3 OC(=O)C(=O)CBr T5882 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.3 OCC(=O)C(O)=O T19365 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.3 OCC(O)C(O)=O T19289 [0,1,0,0,0,0|2,0,0]=3 63 B6R0.9 CCN(CC)C=O T20367 [0,1,0,0,0,0|1,0,0]=2 64 B6R0.9 CCN(CC)N=O T35455 [0,1,0,0,0,0|2,0,0]=3 65 B6R1.2 CN1CCCC1 T8029 [0,0,0,1,0,0|2,0,1]=4 66 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,1]=4 67 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,1,0]=4 68 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,1,0]=4 69 B3R0.2 CC([O-])=O T23377 [2,0,0,0,0,0|1,0,1]=4 70 B3R0.2 CC([O-])=O T35375 [2,0,0,0,0,0|1,0,1]=4 71 B3R0.2 CC([O-])=O T8129 [2,0,0,0,0,0|1,0,1]=4 72 B3R0.2 CC([O-])C T19372 [2,0,0,0,0,0|0,0,1]=3 73 B3R0.2 CC([S-])=O T22402 [2,0,0,0,0,0|1,0,1]=4 74 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|1,0,1]=4 75 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|0,0,2]=4 76 B5R0.1 CC(C)C=NO T4930 [1,1,0,0,0,0|0,0,1]=3 77 B5R0.1 CCCC([O-])=O T1393 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.1 CCOC(N)=O T0051 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.1 CN(C)CC=O T19099 [1,1,0,0,0,0|1,0,0]=3 80 B5R0.1 CN(C)CC=O T19100 [1,1,0,0,0,0|1,0,0]=3 81 B5R0.1 CNCC(O)=O T6975 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.1 C[C@@H](CCO)O T9257 [1,1,0,0,0,0|0,0,1]=3 83 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,0,1]=3 84 B5R0.1 NCCC(O)=O T0627 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.1 NCCP(O)=O TN2749 [1,1,0,0,0,0|2,0,0]=4 86 B5R0.1 NCCS(O)=O T5225 [1,1,0,0,0,0|2,0,0]=4 87 B5R0.5 CC(=C)C(N)=O TN7113 [1,1,0,0,0,0|0,0,2]=4 88 B5R0.5 CC(=O)C(O)=O T4804 [1,1,0,0,0,0|1,0,1]=4 89 B5R0.5 CC(=O)C([O-])=O T7717 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.5 CC(O)C(C)O T19094 [1,1,0,0,0,0|0,0,1]=3 91 B5R0.5 CC(O)C(O)=O TN6945 [1,1,0,0,0,0|1,0,0]=3 92 B5R0.5 CC(O)C([O-])=O T20574 [1,1,0,0,0,0|1,0,0]=3 93 B5R0.5 CC(O)C([O-])=O T32809 [1,1,0,0,0,0|1,0,0]=3 94 B5R0.5 CC(O)C([O-])=O T5220 [1,1,0,0,0,0|1,0,0]=3 95 B5R0.5 CN(C)C(C)=O T19439 [1,1,0,0,0,0|1,0,0]=3 96 B5R0.5 C[C@@H](N)C(O)=O T4811 [1,1,0,0,0,0|1,0,0]=3 97 B5R0.5 C[C@@H](O)C(O)=O T10943 [1,1,0,0,0,0|1,0,0]=3 98 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|0,0,1]=3 99 B5R0.5 C[C@H](N)C(O)=O TJO2729 [1,1,0,0,0,0|1,0,0]=3 100 B5R0.5 C[C@H](N)C(O)=O TN1003 [1,1,0,0,0,0|1,0,0]=3 101 B5R0.5 C[C@H](O)C(O)=O T4845 [1,1,0,0,0,0|1,0,0]=3 102 B5R0.5 C[C@H](O)C([O-])=O T4103 [1,1,0,0,0,0|1,0,0]=3 103 B5R0.5 O=C(O)[C@H](C)N T34103 [1,1,0,0,0,0|1,0,0]=3 104 B5R0.5 OC(=O)C(Cl)Br T9288 [1,1,0,0,0,0|2,0,0]=4 105 B5R0.5 [O-]C(=O)C(Cl)Cl T3604 [1,1,0,0,0,0|2,0,0]=4 106 B5R0.2 CCCSSC T39668 [1,1,0,0,0,0|1,1,0]=4 107 B5R0.2 NCCCCN T22213 [1,1,0,0,0,0|1,0,1]=4 108 B7R0.2 CC(C)C[C@H](N)C=O T25675 [0,2,0,0,0,0|1,0,0]=3 109 B7R0.2 CCC(C)CC(O)=O T19122 [0,2,0,0,0,0|0,0,0]=2 110 B7R0.2 CCC(O)CC(O)=O T19121 [0,2,0,0,0,0|1,0,0]=3 111 B7R0.2 NCC(O)CC(O)=O T0028 [0,2,0,0,0,0|2,0,0]=4 112 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [0,2,0,0,0,0|2,0,0]=4 113 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [0,2,0,0,0,0|2,0,0]=4 114 B7R0.5 C#CCC(C(=O)O)N T20129 [0,2,0,0,0,0|1,0,1]=4 115 B7R0.5 CC(CC=C)C(O)=O T8058 [0,2,0,0,0,0|0,0,1]=3 116 B7R0.5 CC/C=C(\C)C(O)=O T8052 [0,2,0,0,0,0|0,0,1]=3 117 B7R0.5 CCCC(=O)C(O)=O T13484 [0,2,0,0,0,0|1,0,1]=4 118 B7R0.5 CCCC(C)C(O)=O T5685 [0,2,0,0,0,0|0,0,0]=2 119 B7R0.5 CCCC(N)C(O)=O T11054 [0,2,0,0,0,0|1,0,0]=3 120 B7R0.5 CCC[C@H](N)C(O)=O T4788 [0,2,0,0,0,0|1,0,0]=3 121 B7R0.5 CCOC(=O)C(C)=O T8030 [0,2,0,0,0,0|1,0,1]=4 122 B7R0.5 CNCC(N)C([O-])=O T33346 [0,2,0,0,0,0|1,0,0]=3 123 B7R0.5 CSC[C@H](N)C(O)=O T8072 [0,2,0,0,0,0|1,0,0]=3 124 B7R0.5 C[Se]C[C@H](N)C(O)=O T7727 [0,2,0,0,0,0|1,0,0]=3 125 B7R0.5 NC(CC=C)C(O)=O T25052 [0,2,0,0,0,0|1,0,1]=4 126 B7R0.5 NC(CCS)C(O)=O T4863 [0,2,0,0,0,0|1,0,0]=3 127 B7R0.5 NCC[C@H](N)C(O)=O T7595 [0,2,0,0,0,0|1,0,0]=3 128 B7R0.5 N[C@@H](CC#N)C(O)=O T13576 [0,2,0,0,0,0|1,0,1]=4 129 B7R0.5 N[C@@H](CC=C)C(O)=O T37190 [0,2,0,0,0,0|1,0,1]=4 130 B7R0.5 N[C@@H](CCO)C(O)=O T4757 [0,2,0,0,0,0|1,0,0]=3 131 B7R0.5 N[C@@H](CCS)C(O)=O T19392 [0,2,0,0,0,0|1,0,0]=3 132 B7R0.5 N[C@@H](CNC)C(O)=O T22911 [0,2,0,0,0,0|1,0,0]=3 133 B7R0.5 N[C@@H](CSS)C(O)=O T26269 [0,2,0,0,0,0|2,0,0]=4 134 B7R0.10 CCC(O)C(=O)CC T20376 [0,2,0,0,0,0|1,0,0]=3 135 B7R0.10 NNC(=O)[C@@H](N)CS T31156 [0,2,0,0,0,0|2,0,0]=4 136 B7R0.10 OC[C@@H](O)[C@@H](O)C=O T19828 [0,2,0,0,0,0|1,0,0]=3 137 B7R0.10 OC[C@H](O)[C@H](O)C=O T20229 [0,2,0,0,0,0|1,0,0]=3 138 B7R0.10 [C@@H](C(=O)OC)(CS)N T1547 [0,2,0,0,0,0|2,0,0]=4 139 B7R0.13 CC(Br)(CO)[N+]([O-])=O T31273 [0,2,0,0,0,0|2,0,0]=4 140 B7R0.13 CCC(C)(O)C(O)=O T5550 [0,2,0,0,0,0|0,0,0]=2 141 B7R0.13 CC[C@@](C)(N)C(O)=O T20589 [0,2,0,0,0,0|0,0,0]=2 142 B7R0.13 OC(=O)C(Cl)(Cl)CCl T30898 [0,2,0,0,0,0|2,0,0]=4 143 B7R0.13 [2H][C@@](N)(CF)C(O)=O T31813 [0,2,0,0,0,0|2,0,0]=4 144 B7R0.15 CCC(CC)C(O)=O T8027 [0,2,0,0,0,0|0,0,0]=2 145 B7R0.15 CCN(CC)C([S-])=S T5965 [0,2,0,0,0,0|1,1,0]=4 146 B7R0.15 CCN(CC)C([S-])=S T8422 [0,2,0,0,0,0|1,1,0]=4 147 B7R0.16 CC(C(O)=O)C(O)=O T4817 [0,2,0,0,0,0|1,0,1]=4 148 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,2,0,0,0,0|1,0,1]=4 149 B7R0.16 CC(C)C(O)C(O)=O T5273 [0,2,0,0,0,0|1,0,0]=3 150 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [0,2,0,0,0,0|1,0,0]=3 151 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [0,2,0,0,0,0|1,0,0]=3 152 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O T2O2777 [0,2,0,0,0,0|1,0,0]=3 153 B7R0.16 C[C@@H]([C@H](C(O)=O)N)O T40729 [0,2,0,0,0,0|1,0,0]=3 154 B7R0.16 C[C@H](O)[C@H](N)C(O)=O T5076 [0,2,0,0,0,0|1,0,0]=3 155 B7R0.16 NC(C(C)C)C(O)=O T9294 [0,2,0,0,0,0|1,0,0]=3 156 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O T13656 [0,2,0,0,0,0|1,0,0]=3 157 B7R0.16 O=C([C@@H]([C@@H](O)C)N)O T21248 [0,2,0,0,0,0|1,0,0]=3 158 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,0,1]=4 159 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,0,1]=4 160 B5R1.3 N#CC1CC1 T0536 [1,0,0,1,0,0|1,0,1]=4 161 B5R1.1 C1CC=CO1 T0654 [1,0,0,1,0,0|0,0,2]=4 162 B7R1.2 CC1=CCC(=O)O1 T7995 [0,1,0,1,0,0|0,0,2]=4 163 B7R1.2 O=C1CCC(=O)O1 T18723 [0,1,0,1,0,0|1,0,1]=4 164 B7R1.2 OC1CCC(=O)N1 TN3117 [0,1,0,1,0,0|1,0,0]=3 165 B7R1.3 CC1CCOCO1 T21291 [0,1,0,1,0,0|0,0,2]=4 166 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|0,0,2]=4 167 B7R1.4 CC1OCCC1=O T8050 [0,1,0,1,0,0|0,0,0]=2 168 B7R1.4 CN1CCCC1=O T5851 [0,1,0,1,0,0|1,0,0]=3 169 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|1,0,0]=3 170 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|1,0,0]=3 172 B7R1.4 [C@H]1(N)CONC1=O T0710 [0,1,0,1,0,0|2,0,0]=4 173 B7R1.18 OC(=O)C1CCN1 T8100 [0,1,0,1,0,0|1,0,0]=3 174 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [0,1,0,1,0,0|1,0,0]=3 175 B7R1.19 NC1(CC1)C(O)=O T4752 [0,1,0,1,0,0|1,0,0]=3