0 B6R0.1 CNC(=S)NCO T28190 [0,0,0,0,0,0|3,1,0]=4 1 B6R0.1 COC(=O)CCN T8097 [0,0,0,0,0,0|1,0,0]=1 2 B6R0.1 NNC(=O)CC#N T0704 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 C/C=C/C(O)=O T5301 [1,0,0,0,0,0|0,0,2]=3 4 B5R0.1 CC(C)=CCO T4747 [1,0,0,0,0,0|2,0,1]=4 5 B5R0.1 CCCC([O-])=O T1393 [1,0,0,0,0,0|0,0,1]=2 6 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|2,0,0]=3 7 B5R0.1 CCSC(N)=N T22761 [1,0,0,0,0,0|3,0,0]=4 8 B5R0.1 CNCC(O)=O T6975 [1,0,0,0,0,0|1,0,0]=2 9 B5R0.1 C[C@@H](CCO)O T9257 [1,0,0,0,0,0|1,0,2]=4 10 B5R0.1 C[C@@H](O)CCO T19538 [1,0,0,0,0,0|1,0,2]=4 11 B5R0.1 NC(=O)CC#N T20453 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.1 NCCC(O)=O T0627 [1,0,0,0,0,0|1,0,0]=2 13 B5R0.1 NCCP(O)=O TN2749 [1,0,0,0,0,0|2,0,0]=3 14 B5R0.1 NCCS(O)=O T5225 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.1 NOCC(O)=O T29033 [1,0,0,0,0,0|2,0,0]=3 16 B5R0.1 NOCC(O)=O T5880 [1,0,0,0,0,0|2,0,0]=3 17 B5R0.2 CCCSSC T39668 [1,0,0,0,0,0|1,1,0]=3 18 B5R0.3 CNC(=S)NC T40615 [1,0,0,0,0,0|2,1,0]=4 19 B5R0.3 [Na]OC(=O)O[Na] T22426 [1,0,0,0,0,0|3,0,0]=4 20 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|0,0,1]=2 21 B7R0.3 CO/C=C/C(=O)OC TN6402 [0,1,0,0,0,0|0,0,2]=3 22 B7R0.3 COC(=O)CCCN T22364 [0,1,0,0,0,0|0,0,0]=1 23 B7R0.5 CCCC(=O)C(O)=O T13484 [0,1,0,0,0,0|2,0,0]=3 24 B7R0.5 CCOC(=O)C(C)=O T8030 [0,1,0,0,0,0|2,0,0]=3 25 B7R0.7 OCNC(=O)NCO T20206 [0,1,0,0,0,0|3,0,0]=4 26 B7R0.10 CCC(O)C(=O)CC T20376 [0,1,0,0,0,0|1,0,0]=2 27 B7R0.10 COC(=O)C(=C)C#N T24442 [0,1,0,0,0,0|1,0,2]=4 28 B7R0.10 NNC(=O)[C@@H](N)CS T31156 [0,1,0,0,0,0|3,0,0]=4 29 B7R0.10 [C@@H](C(=O)OC)(CS)N T1547 [0,1,0,0,0,0|1,0,0]=2 30 B7R0.10 [Li]OC(=O)C(=O)CO T19364 [0,1,0,0,0,0|2,0,1]=4 31 B7R1.2 OC1CCC(=O)N1 TN3117 [0,0,0,1,0,0|3,0,0]=4 32 B7R1.3 CC1CCOCO1 T21291 [0,0,0,1,0,0|2,0,1]=4 33 B7R1.3 NN1CCCCC1 T0533 [0,0,0,1,0,0|3,0,0]=4 34 B7R1.3 O=C1CCCCO1 T4821 [0,0,0,1,0,0|0,0,0]=1 35 B7R1.3 O=C1NCCC=C1 TN3081 [0,0,0,1,0,0|1,0,2]=4 36 B7R1.3 O=C1OCCCO1 T21150 [0,0,0,1,0,0|1,0,0]=2 37 B7R1.4 C=C1CCOC1=O T5320 [0,0,0,1,0,0|2,0,1]=4 38 B7R1.4 CC1OCCC1=O T8050 [0,0,0,1,0,0|2,0,0]=3 39 B7R1.4 CN1CCCC1=O T5851 [0,0,0,1,0,0|1,0,0]=2 40 B7R1.4 NC1CCSC1=O T5968 [0,0,0,1,0,0|3,0,0]=4 41 B7R1.4 N[C@H]1CCSC1=O T19393 [0,0,0,1,0,0|3,0,0]=4 42 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,1]=4 43 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|2,0,0]=4 44 B4R0.1 COC(C)=N T24458 [2,0,0,0,0,0|1,0,0]=3 45 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|1,0,0]=3 46 B4R0.1 NC(=O)CI T8897 [2,0,0,0,0,0|2,0,0]=4 47 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|2,0,0]=4 48 B4R0.1 NCC(O)=O T2O2728 [2,0,0,0,0,0|1,0,0]=3 49 B4R0.1 NCC([O-])=O T4505 [2,0,0,0,0,0|1,0,1]=4 50 B4R0.1 NCC([O-])=O T4512 [2,0,0,0,0,0|1,0,1]=4 51 B4R0.1 OC(=O)C=O T16356 [2,0,0,0,0,0|1,0,1]=4 52 B4R0.1 OC(=O)C=O T4843 [2,0,0,0,0,0|1,0,1]=4 53 B4R0.1 OCC(O)=O T5985 [2,0,0,0,0,0|1,0,0]=3 54 B4R0.1 [O-]C(=O)CS T8530 [2,0,0,0,0,0|1,0,1]=4 55 B4R0.1 [O-]CC([O-])=O T2410 [2,0,0,0,0,0|1,0,1]=4 56 B4R0.2 CCNCC T31448 [2,0,0,0,0,0|1,0,1]=4 57 B4R0.2 CCNCC T9038 [2,0,0,0,0,0|1,0,1]=4 58 B4R0.2 CNCCO TN2779 [2,0,0,0,0,0|1,0,1]=4 59 B4R0.2 CSCC=C T5579 [2,0,0,0,0,0|1,0,1]=4 60 B4R0.2 OCCCO T40585 [2,0,0,0,0,0|1,0,1]=4 61 B6R0.2 CC(=O)CC([O-])=O T13528 [1,1,0,0,0,0|0,0,2]=4 62 B6R0.2 CC(=O)CC([O-])=O T4854 [1,1,0,0,0,0|0,0,2]=4 63 B6R0.2 CC(C)=CC(O)=O T5305 [1,1,0,0,0,0|0,0,2]=4 64 B6R0.2 CC(C)CC(N)=O T0361 [1,1,0,0,0,0|1,0,0]=3 65 B6R0.2 CC(C)CC(O)=O T5609 [1,1,0,0,0,0|0,0,0]=2 66 B6R0.2 CC(CC(O)=O)N TN6756 [1,1,0,0,0,0|0,0,0]=2 67 B6R0.2 CC(O)CC(O)=O T4947 [1,1,0,0,0,0|0,0,0]=2 68 B6R0.2 CN(C)CC(O)=O T4120 [1,1,0,0,0,0|1,0,0]=3 69 B6R0.2 C[C@@H](O)CC(O)=O T5248 [1,1,0,0,0,0|0,0,0]=2 70 B6R0.2 C[C@H](O)CC(O)=O T13979 [1,1,0,0,0,0|0,0,0]=2 71 B6R0.2 OC(=O)CC(O)=O T5291 [1,1,0,0,0,0|1,0,1]=4 72 B6R0.3 C/C=C(/C)C(O)=O T3328 [1,1,0,0,0,0|0,0,2]=4 73 B6R0.3 C/C=C(\C)C(O)=O T5542 [1,1,0,0,0,0|0,0,2]=4 74 B6R0.3 CC(CN)C(O)=O T4887 [1,1,0,0,0,0|1,0,0]=3 75 B6R0.3 CC(CO)C(O)=O T19619 [1,1,0,0,0,0|1,0,0]=3 76 B6R0.3 CC(CO)C([O-])=O T29401 [1,1,0,0,0,0|1,0,1]=4 77 B6R0.3 CCC(=O)C(O)=O T5060 [1,1,0,0,0,0|0,0,1]=3 78 B6R0.3 CCC(N)C(O)=O TN6936 [1,1,0,0,0,0|0,0,0]=2 79 B6R0.3 CCC(O)C([O-])=O T4738 [1,1,0,0,0,0|0,0,1]=3 80 B6R0.3 CC[C@@H](N)C(O)=O T19302 [1,1,0,0,0,0|0,0,0]=2 81 B6R0.3 CC[C@H](N)C(O)=O T5306 [1,1,0,0,0,0|0,0,0]=2 82 B6R0.3 C[C@@H](CN)C(O)=O T7357 [1,1,0,0,0,0|1,0,0]=3 83 B6R0.3 C[C@@H](CN)C(O)=O T7401 [1,1,0,0,0,0|1,0,0]=3 84 B6R0.3 NC(CO)C(O)=O T8363 [1,1,0,0,0,0|1,0,0]=3 85 B6R0.3 NC(CS)C(=O)O T8141 [1,1,0,0,0,0|1,0,0]=3 86 B6R0.3 NCC(N)C(O)=O T4755 [1,1,0,0,0,0|1,0,0]=3 87 B6R0.3 NC[C@H](N)C(O)=O T5978 [1,1,0,0,0,0|1,0,0]=3 88 B6R0.3 NC[C@H](N)C(O)=O T7335 [1,1,0,0,0,0|1,0,0]=3 89 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [1,1,0,0,0,0|1,0,0]=3 90 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [1,1,0,0,0,0|1,0,0]=3 91 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [1,1,0,0,0,0|1,0,0]=3 92 B6R0.3 N[C@@H](CS)C(O)=O T1547L [1,1,0,0,0,0|1,0,0]=3 93 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [1,1,0,0,0,0|1,0,0]=3 94 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [1,1,0,0,0,0|1,0,0]=3 95 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [1,1,0,0,0,0|1,0,0]=3 96 B6R0.3 N[C@H](CO)C(O)=O T8394 [1,1,0,0,0,0|1,0,0]=3 97 B6R0.3 N[C@H](CS)C(O)=O T10933 [1,1,0,0,0,0|1,0,0]=3 98 B6R0.3 O=C(O)[C@H](C)CO T19617 [1,1,0,0,0,0|1,0,0]=3 99 B6R0.3 OC(=O)C(=O)CBr T5882 [1,1,0,0,0,0|1,0,1]=4 100 B6R0.3 OCC(=O)C(O)=O T19365 [1,1,0,0,0,0|1,0,1]=4 101 B6R0.3 OCC(O)C(O)=O T19289 [1,1,0,0,0,0|1,0,0]=3 102 B6R0.4 CCOCC(O)=O T37501 [1,1,0,0,0,0|0,0,0]=2 103 B6R0.4 COCCC(O)=O T20899 [1,1,0,0,0,0|0,0,0]=2 104 B6R0.4 CSCCC(O)=O T5285 [1,1,0,0,0,0|0,0,0]=2 105 B6R0.4 NC/C=C/C(O)=O T23414 [1,1,0,0,0,0|0,0,2]=4 106 B6R0.4 NCCCC(O)=O T0508 [1,1,0,0,0,0|0,0,0]=2 107 B6R0.4 OC(=O)CCC#C T0580 [1,1,0,0,0,0|0,0,1]=3 108 B6R0.4 OC(=O)CCC=C T8032 [1,1,0,0,0,0|0,0,1]=3 109 B6R0.4 OC(=O)CNC=O T4741 [1,1,0,0,0,0|1,0,1]=4 110 B6R0.4 OC/C=C/C(O)=O T23473 [1,1,0,0,0,0|0,0,2]=4 111 B6R0.4 [O-]C(=O)CCC#C T13893 [1,1,0,0,0,0|0,0,2]=4 112 B6R0.5 NCCP(O)(O)=O T4703 [1,1,0,0,0,0|2,0,0]=4 113 B6R0.5 NCCS(O)(=O)=O T0022 [1,1,0,0,0,0|2,0,0]=4 114 B6R0.5 OCCS(O)(=O)=O T20854 [1,1,0,0,0,0|2,0,0]=4 115 B6R0.6 CC/C=C\CCO T22295 [1,1,0,0,0,0|1,0,1]=4 116 B6R0.6 CCC/C=C/C=O T8099 [1,1,0,0,0,0|1,0,1]=4 117 B6R0.6 CCC/C=C/CO TN5162 [1,1,0,0,0,0|1,0,0]=3 118 B6R0.6 CCCCCCO TN6891 [1,1,0,0,0,0|1,0,1]=4 119 B6R0.9 CCN(CC)C=O T20367 [1,1,0,0,0,0|2,0,0]=4 120 B6R0.9 CCN(CC)N=O T35455 [1,1,0,0,0,0|2,0,0]=4 121 B8R0.2 CCC(C)C(=O)C(O)=O T8264 [0,2,0,0,0,0|2,0,0]=4 122 B8R0.5 CCOC(=O)CC(C)=O T15254 [0,2,0,0,0,0|0,0,1]=3 123 B8R0.5 CCOC(=O)CC(C)O T19314 [0,2,0,0,0,0|0,0,0]=2 124 B8R0.5 CCOC(=O)CC(O)=O T4773 [0,2,0,0,0,0|1,0,1]=4 125 B8R0.5 CCOC(=O)CC([O-])=O T22328 [0,2,0,0,0,0|1,0,1]=4 126 B8R0.19 CCC(C)CC(=O)CC TN3128 [0,2,0,0,0,0|1,0,0]=3 127 B8R0.19 COC(=O)CC(=O)OC T5695 [0,2,0,0,0,0|0,0,1]=3 128 B8R0.23 CC(C)CC(=O)C(O)=O T5071 [0,2,0,0,0,0|2,0,0]=4 129 B8R0.8 CCCOC(=O)C(C)=C T20387 [0,2,0,0,0,0|1,0,0]=3 130 B8R0.8 CSCCC(=O)C([O-])=O T33519 [0,2,0,0,0,0|2,0,0]=4 131 B8R0.9 COC(=O)CCC(C)=O TN4548 [0,2,0,0,0,0|0,0,0]=2 132 B8R0.25 CCP(O)(=O)CCCN T22647 [0,2,0,0,0,0|2,0,0]=4 133 B8R0.30 CCCS(=O)(=O)CCC T31522 [0,2,0,0,0,0|2,0,0]=4 134 B8R0.30 CCOP(O)(=O)OCC T7192 [0,2,0,0,0,0|2,0,0]=4 135 B6R1.2 CC1=NCCN1 T21052 [1,0,0,1,0,0|2,0,0]=4 136 B6R1.2 CN1CCCC1 T8029 [1,0,0,1,0,0|2,0,0]=4 137 B6R1.2 N=C1CCCS1 T19958 [1,0,0,1,0,0|1,1,0]=4 138 B6R1.2 O=C1CCSC1 T37630 [1,0,0,1,0,0|1,0,0]=3 139 B6R1.2 O=C1NCCN1 T0630 [1,0,0,1,0,0|2,0,0]=4 140 B6R1.11 NC(=O)C1CO1 T31954 [1,0,0,1,0,0|2,0,0]=4 141 B8R1.1 CCC1CCC(=O)O1 T8098 [0,1,0,1,0,0|1,0,0]=3 142 B8R1.1 COC1CCC(=O)N1 TN4855 [0,1,0,1,0,0|2,0,0]=4 143 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,1,0,1,0,0|1,0,0]=3 144 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,1,0,1,0,0|0,0,2]=4 145 B8R1.4 CC1CCN=C(N)C1 T21700 [0,1,0,1,0,0|2,0,0]=4 146 B8R1.51 CC1(C)COC(N)=N1 T35183 [0,1,0,1,0,0|2,0,0]=4 147 B8R1.5 CC1CCCCC1=O T36789 [0,1,0,1,0,0|1,0,0]=3 148 B8R1.5 NC1CCCNC1=O T13495 [0,1,0,1,0,0|1,0,0]=3 149 B8R1.22 O=C1CCCCCN1 T20386 [0,1,0,1,0,0|1,0,0]=3 150 B8R1.22 O=C1NCCCCC1 T20195 [0,1,0,1,0,0|1,0,0]=3 151 B8R1.22 O=C1NCCCCC1 T32363 [0,1,0,1,0,0|1,0,0]=3 152 B8R1.50 N[C@@H]1CCN(O)C1=O T12637 [0,1,0,1,0,0|2,0,0]=4 153 B8R1.50 N[C@H]1CCN(O)C1=O T23298 [0,1,0,1,0,0|2,0,0]=4 154 B8R1.11 C=CN1CCCC1=O T13823 [0,1,0,1,0,0|1,0,1]=4