0 B4R0.1 CC(=O)C=O T19536 [0,0,0,0,0,0|0,1,1]=2 1 B4R0.1 CC(=O)NO T1592 [0,0,0,0,0,0|1,1,0]=2 2 B4R0.1 CC(N)C=O T29820 [0,0,0,0,0,0|1,1,2]=4 3 B4R0.1 CC(N)CO T27792 [0,0,0,0,0,0|1,1,1]=3 4 B4R0.1 CNC(N)=N T4904 [0,0,0,0,0,0|4,0,0]=4 5 B4R0.1 CNC([S-])=S T20178 [0,0,0,0,0,0|3,1,0]=4 6 B4R0.1 COC(C)=N T24458 [0,0,0,0,0,0|3,0,0]=3 7 B4R0.1 COC(N)=O T2151 [0,0,0,0,0,0|3,0,0]=3 8 B4R0.1 CSC(N)=N T22419 [0,0,0,0,0,0|4,0,0]=4 9 B4R0.1 C[C@H](O)CO T12810 [0,0,0,0,0,0|0,1,2]=3 10 B4R0.1 N(C(N)=N)C T21215 [0,0,0,0,0,0|4,0,0]=4 11 B4R0.1 NC(=O)CI T8897 [0,0,0,0,0,0|2,0,0]=2 12 B4R0.1 NC(=O)NO T0676 [0,0,0,0,0,0|2,1,0]=3 13 B4R0.1 NCC(N)=O T3127 [0,0,0,0,0,0|2,0,0]=2 14 B4R0.1 NCC(O)=O T2O2728 [0,0,0,0,0,0|2,0,0]=2 15 B4R0.1 NCC([O-])=O T4505 [0,0,0,0,0,0|2,0,0]=2 16 B4R0.1 NCC([O-])=O T4512 [0,0,0,0,0,0|2,0,0]=2 17 B4R0.1 NNC(N)=N T0358 [0,0,0,0,0,0|4,0,0]=4 18 B4R0.1 NNC(N)=N T34066 [0,0,0,0,0,0|4,0,0]=4 19 B4R0.1 NNC(N)=O T1732 [0,0,0,0,0,0|3,0,0]=3 20 B4R0.1 OC(=O)C=O T16356 [0,0,0,0,0,0|1,1,1]=3 21 B4R0.1 OC(=O)C=O T4843 [0,0,0,0,0,0|1,1,1]=3 22 B4R0.1 OCC(O)=O T5985 [0,0,0,0,0,0|1,1,0]=2 23 B4R0.1 [O-]C(=O)CS T8530 [0,0,0,0,0,0|1,0,0]=1 24 B4R0.1 [O-]CC([O-])=O T2410 [0,0,0,0,0,0|1,1,0]=2 25 B3R0.1 NCCO T22327 [1,0,0,0,0,0|1,0,2]=4 26 B3R0.1 NCCS T1080 [1,0,0,0,0,0|1,0,1]=3 27 B3R0.1 NCCS T6460 [1,0,0,0,0,0|1,0,1]=3 28 B3R0.2 CC(N)=S T35367 [1,0,0,0,0,0|1,0,1]=3 29 B3R0.2 CC([O-])=O T23377 [1,0,0,0,0,0|0,1,0]=2 30 B3R0.2 CC([O-])=O T35375 [1,0,0,0,0,0|0,1,0]=2 31 B3R0.2 CC([O-])=O T8129 [1,0,0,0,0,0|0,1,0]=2 32 B3R0.2 CC([O-])C T19372 [1,0,0,0,0,0|0,0,2]=3 33 B3R0.2 CC([S-])=O T22402 [1,0,0,0,0,0|0,0,1]=2 34 B3R0.2 CN(C)C T4827 [1,0,0,0,0,0|2,0,0]=3 35 B3R0.2 NC(N)=N T0415 [1,0,0,0,0,0|3,0,0]=4 36 B3R0.2 NC(N)=O T0738 [1,0,0,0,0,0|2,0,0]=3 37 B3R0.2 NC(N)=O T20188 [1,0,0,0,0,0|2,0,0]=3 38 B3R0.2 [O-][SiH]([O-])=O T19904 [1,0,0,0,0,0|1,2,0]=4 39 B5R0.1 C/C=C/C(O)=O T5301 [0,1,0,0,0,0|2,0,1]=4 40 B5R0.1 CC(C)=CCO T4747 [0,1,0,0,0,0|1,1,0]=3 41 B5R0.1 CCCC([O-])=O T1393 [0,1,0,0,0,0|2,0,0]=3 42 B5R0.1 CCOC(N)=O T0051 [0,1,0,0,0,0|2,0,0]=3 43 B5R0.1 CCSC(N)=N T22761 [0,1,0,0,0,0|3,0,0]=4 44 B5R0.1 CN(C)CC=O T19099 [0,1,0,0,0,0|2,1,0]=4 45 B5R0.1 CN(C)CC=O T19100 [0,1,0,0,0,0|2,1,0]=4 46 B5R0.1 CNCC(O)=O T6975 [0,1,0,0,0,0|2,0,0]=3 47 B5R0.1 C[C@@H](CCO)O T9257 [0,1,0,0,0,0|0,1,2]=4 48 B5R0.1 C[C@@H](O)CCO T19538 [0,1,0,0,0,0|0,1,2]=4 49 B5R0.1 NC(=O)CC#N T20453 [0,1,0,0,0,0|2,0,0]=3 50 B5R0.1 NCCC(O)=O T0627 [0,1,0,0,0,0|2,0,0]=3 51 B5R0.1 NCCP(O)=O TN2749 [0,1,0,0,0,0|3,0,0]=4 52 B5R0.1 NCCS(O)=O T5225 [0,1,0,0,0,0|3,0,0]=4 53 B5R0.1 NOCC(O)=O T29033 [0,1,0,0,0,0|1,1,0]=3 54 B5R0.1 NOCC(O)=O T5880 [0,1,0,0,0,0|1,1,0]=3 55 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [0,1,0,0,0,0|2,0,1]=4 56 B5R0.3 C=CC(=O)C=C T31538 [0,1,0,0,0,0|1,0,2]=4 57 B5R0.3 CC(CCl)CCl T31230 [0,1,0,0,0,0|2,0,1]=4 58 B5R0.3 CCC(C)C=O T5090 [0,1,0,0,0,0|1,0,1]=3 59 B5R0.3 CNC(=S)NC T40615 [0,1,0,0,0,0|2,1,0]=4 60 B5R0.3 NC[C@@H](O)CCl T21259 [0,1,0,0,0,0|1,0,2]=4 61 B5R0.3 OCC(O)C=O T4918 [0,1,0,0,0,0|1,1,1]=4 62 B5R0.3 OCC(O)CO T4776 [0,1,0,0,0,0|0,1,2]=4 63 B5R0.3 OCC(S)CS T0781 [0,1,0,0,0,0|0,1,1]=3 64 B5R0.3 [Na]OC(=O)O[Na] T22426 [0,1,0,0,0,0|3,0,0]=4 65 B5R0.4 [O-]S(=O)(=O)CI T33322 [0,1,0,0,0,0|3,0,0]=4 66 B5R0.5 CC(=C)C(N)=O TN7113 [0,1,0,0,0,0|1,1,1]=4 67 B5R0.5 CC(=O)C(O)=O T4804 [0,1,0,0,0,0|0,1,1]=3 68 B5R0.5 CC(=O)C([O-])=O T7717 [0,1,0,0,0,0|0,1,1]=3 69 B5R0.5 CC(O)C(C)O T19094 [0,1,0,0,0,0|0,1,2]=4 70 B5R0.5 CC(O)C(O)=O TN6945 [0,1,0,0,0,0|1,1,0]=3 71 B5R0.5 CC(O)C([O-])=O T20574 [0,1,0,0,0,0|1,1,0]=3 72 B5R0.5 CC(O)C([O-])=O T32809 [0,1,0,0,0,0|1,1,0]=3 73 B5R0.5 CC(O)C([O-])=O T5220 [0,1,0,0,0,0|1,1,0]=3 74 B5R0.5 CN(C)C(C)=O T19439 [0,1,0,0,0,0|2,0,0]=3 75 B5R0.5 C[C@@H](N)C(O)=O T4811 [0,1,0,0,0,0|2,0,0]=3 76 B5R0.5 C[C@@H](O)C(O)=O T10943 [0,1,0,0,0,0|1,1,0]=3 77 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [0,1,0,0,0,0|0,1,2]=4 78 B5R0.5 C[C@H](N)C(O)=O TJO2729 [0,1,0,0,0,0|2,0,0]=3 79 B5R0.5 C[C@H](N)C(O)=O TN1003 [0,1,0,0,0,0|2,0,0]=3 80 B5R0.5 C[C@H](O)C(O)=O T4845 [0,1,0,0,0,0|1,1,0]=3 81 B5R0.5 C[C@H](O)C([O-])=O T4103 [0,1,0,0,0,0|1,1,0]=3 82 B5R0.5 NC(=O)C([O-])=O T19831 [0,1,0,0,0,0|1,1,1]=4 83 B5R0.5 O=C(O)[C@H](C)N T34103 [0,1,0,0,0,0|2,0,0]=3 84 B5R0.5 OC(=O)C(Cl)Br T9288 [0,1,0,0,0,0|2,0,0]=3 85 B5R0.5 OC(=O)C(O)=O T2O2680 [0,1,0,0,0,0|1,1,1]=4 86 B5R0.5 OC(=O)C(O)=O T5064 [0,1,0,0,0,0|1,1,1]=4 87 B5R0.5 [O-]C(=O)C(Cl)Cl T3604 [0,1,0,0,0,0|2,0,0]=3 88 B5R1.3 ClCC1CO1 T6344 [0,0,0,1,0,0|1,0,2]=4 89 B5R1.3 ClCC1CO1 T6666 [0,0,0,1,0,0|1,0,2]=4 90 B2R0.1 CNC T5309 [2,0,0,0,0,0|1,0,0]=3 91 B2R0.1 CON T21320 [2,0,0,0,0,0|2,0,0]=4 92 B2R0.1 NC=O T4767 [2,0,0,0,0,0|1,0,0]=3 93 B2R0.1 O=[Si]=O T1397 [2,0,0,0,0,0|0,2,0]=4 94 B2R0.1 O=[Si]=O T34642 [2,0,0,0,0,0|0,2,0]=4 95 B2R0.1 [O-]C=O T5300 [2,0,0,0,0,0|0,1,0]=3 96 B4R0.2 CCNCC T31448 [1,1,0,0,0,0|1,0,1]=4 97 B4R0.2 CCNCC T9038 [1,1,0,0,0,0|1,0,1]=4 98 B4R0.2 CNCCO TN2779 [1,1,0,0,0,0|0,1,1]=4 99 B4R0.2 CSCC=C T5579 [1,1,0,0,0,0|0,0,1]=3 100 B4R0.2 CSSSC T8034 [1,1,0,0,0,0|2,0,0]=4 101 B4R0.2 OCCCO T40585 [1,1,0,0,0,0|0,1,1]=4 102 B4R0.3 CS(C)(=O)=O TN6752 [1,1,0,0,0,0|1,0,0]=3 103 B4R0.3 C[As](O)(O)=O T33347 [1,1,0,0,0,0|1,1,0]=4 104 B4R0.3 C[As](O)([O-])=O T19915 [1,1,0,0,0,0|1,1,0]=4 105 B4R0.3 C[N+](C)(C)[O-] T5247 [1,1,0,0,0,0|1,0,1]=4 106 B6R0.1 CNC(=S)NCO T28190 [0,2,0,0,0,0|0,2,0]=4 107 B6R0.1 COC(=O)CCN T8097 [0,2,0,0,0,0|1,0,0]=3 108 B6R0.1 NCC(=O)O[Ru]Cl T6454 [0,2,0,0,0,0|2,0,0]=4 109 B6R0.1 NNC(=O)CC#N T0704 [0,2,0,0,0,0|2,0,0]=4 110 B6R0.2 CC(=O)CC([O-])=O T13528 [0,2,0,0,0,0|0,1,0]=3 111 B6R0.2 CC(=O)CC([O-])=O T4854 [0,2,0,0,0,0|0,1,0]=3 112 B6R0.2 CC(C)CC(N)=O T0361 [0,2,0,0,0,0|2,0,0]=4 113 B6R0.2 CC(C)CC(O)=O T5609 [0,2,0,0,0,0|2,0,0]=4 114 B6R0.2 CC(CC(O)=O)N TN6756 [0,2,0,0,0,0|2,0,0]=4 115 B6R0.2 CC(O)CC(O)=O T4947 [0,2,0,0,0,0|1,1,0]=4 116 B6R0.2 CN(C)CC(O)=O T4120 [0,2,0,0,0,0|2,0,0]=4 117 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,2,0,0,0,0|1,1,0]=4 118 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,2,0,0,0,0|1,1,0]=4 119 B6R0.2 OC(=O)CC(O)=O T5291 [0,2,0,0,0,0|1,1,0]=4 120 B6R0.2 [O-]C(=O)CC([O-])=O T28870 [0,2,0,0,0,0|1,1,0]=4 121 B6R0.3 C/C=C(/C)C(O)=O T3328 [0,2,0,0,0,0|1,0,1]=4 122 B6R0.3 C/C=C(\C)C(O)=O T5542 [0,2,0,0,0,0|1,0,1]=4 123 B6R0.3 CC(=O)C(/C)=N/O T2176 [0,2,0,0,0,0|0,1,1]=4 124 B6R0.3 CC(CN)C(O)=O T4887 [0,2,0,0,0,0|1,0,1]=4 125 B6R0.3 CC(CO)C(O)=O T19619 [0,2,0,0,0,0|0,1,1]=4 126 B6R0.3 CC(CO)C([O-])=O T29401 [0,2,0,0,0,0|0,1,1]=4 127 B6R0.3 CCC(=O)C(O)=O T5060 [0,2,0,0,0,0|0,1,1]=4 128 B6R0.3 CCC(N)C(O)=O TN6936 [0,2,0,0,0,0|2,0,0]=4 129 B6R0.3 CCC(O)C([O-])=O T4738 [0,2,0,0,0,0|1,1,0]=4 130 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,2,0,0,0,0|2,0,0]=4 131 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,2,0,0,0,0|2,0,0]=4 132 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,2,0,0,0,0|1,0,1]=4 133 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,2,0,0,0,0|1,0,1]=4 134 B6R0.3 NC(CO)C(O)=O T8363 [0,2,0,0,0,0|1,1,0]=4 135 B6R0.3 NC(CS)C(=O)O T8141 [0,2,0,0,0,0|1,0,0]=3 136 B6R0.3 NCC(N)C(O)=O T4755 [0,2,0,0,0,0|2,0,0]=4 137 B6R0.3 NC[C@H](N)C(O)=O T5978 [0,2,0,0,0,0|2,0,0]=4 138 B6R0.3 NC[C@H](N)C(O)=O T7335 [0,2,0,0,0,0|2,0,0]=4 139 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [0,2,0,0,0,0|2,0,0]=4 140 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,2,0,0,0,0|1,1,0]=4 141 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,2,0,0,0,0|1,1,0]=4 142 B6R0.3 N[C@@H](CS)C(O)=O T1547L [0,2,0,0,0,0|1,0,0]=3 143 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [0,2,0,0,0,0|1,0,0]=3 144 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [0,2,0,0,0,0|1,0,0]=3 145 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [0,2,0,0,0,0|1,1,0]=4 146 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,2,0,0,0,0|1,1,0]=4 147 B6R0.3 N[C@H](CS)C(O)=O T10933 [0,2,0,0,0,0|1,0,0]=3 148 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,2,0,0,0,0|0,1,1]=4 149 B6R0.3 OC(=O)C(=O)CBr T5882 [0,2,0,0,0,0|0,1,1]=4 150 B6R0.3 OCC(=O)C(O)=O T19365 [0,2,0,0,0,0|0,1,1]=4 151 B6R0.3 OCC(O)C(O)=O T19289 [0,2,0,0,0,0|1,1,0]=4 152 B6R0.4 CCOCC(O)=O T37501 [0,2,0,0,0,0|1,1,0]=4 153 B6R0.4 COCCC(O)=O T20899 [0,2,0,0,0,0|1,1,0]=4 154 B6R0.4 CSCCC(O)=O T5285 [0,2,0,0,0,0|1,0,0]=3 155 B6R0.4 NC/C=C/C(O)=O T23414 [0,2,0,0,0,0|2,0,0]=4 156 B6R0.4 NCCCC(O)=O T0508 [0,2,0,0,0,0|2,0,0]=4 157 B6R0.4 OC(=O)CCC#C T0580 [0,2,0,0,0,0|2,0,0]=4 158 B6R0.4 OC(=O)CCC=C T8032 [0,2,0,0,0,0|2,0,0]=4 159 B6R0.4 OC(=O)CNC=O T4741 [0,2,0,0,0,0|1,1,0]=4 160 B6R0.4 OC/C=C/C(O)=O T23473 [0,2,0,0,0,0|1,1,0]=4 161 B6R0.4 [O-]C(=O)CCC#C T13893 [0,2,0,0,0,0|2,0,0]=4 162 B6R0.5 [O-]S(=O)(=O)CCS T1414 [0,2,0,0,0,0|2,0,0]=4 163 B6R0.9 CCN(CC)C=O T20367 [0,2,0,0,0,0|2,0,0]=4 164 B6R0.9 CCN(CC)N=O T35455 [0,2,0,0,0,0|2,0,0]=4 165 B6R0.7 CC(C)(N)C(O)=O T4831 [0,2,0,0,0,0|2,0,0]=4 166 B6R0.7 CC(C)(O)C(O)=O T4787 [0,2,0,0,0,0|1,1,0]=4 167 B6R0.7 CC(Cl)(Cl)C(O)=O T31194 [0,2,0,0,0,0|2,0,0]=4 168 B6R0.7 OC(C(F)(F)F)=O T13112L [0,2,0,0,0,0|2,0,0]=4 169 B4R1.2 CC1OC1 T19524 [1,0,0,1,0,0|0,1,1]=4 170 B6R1.2 CC1=NCCN1 T21052 [0,1,0,1,0,0|2,0,0]=4 171 B6R1.2 N=C1CCCS1 T19958 [0,1,0,1,0,0|2,0,0]=4 172 B6R1.2 O=C1CCSC1 T37630 [0,1,0,1,0,0|0,0,0]=2 173 B6R1.2 O=C1NCCN1 T0630 [0,1,0,1,0,0|2,0,0]=4 174 B6R1.11 NC(=O)C1CO1 T31954 [0,1,0,1,0,0|1,1,0]=4