0 B4R0.1 CC(=O)C=O T19536 [0,0,0,0,0,0|0,0,4]=4 1 B4R0.1 CC(=O)NO T1592 [0,0,0,0,0,0|1,0,2]=3 2 B4R0.1 CC(N)C=O T29820 [0,0,0,0,0,0|1,0,2]=3 3 B4R0.1 CC(N)CO T27792 [0,0,0,0,0,0|1,0,0]=1 4 B4R0.1 COC(C)=N T24458 [0,0,0,0,0,0|3,0,1]=4 5 B4R0.1 C[C@H](O)CO T12810 [0,0,0,0,0,0|0,0,0]=0 6 B4R0.1 NC(=O)CI T8897 [0,0,0,0,0,0|2,0,2]=4 7 B4R0.1 NC(=O)NO T0676 [0,0,0,0,0,0|2,0,2]=4 8 B4R0.1 NCC(N)=O T3127 [0,0,0,0,0,0|2,0,2]=4 9 B4R0.1 NCC(O)=O T2O2728 [0,0,0,0,0,0|2,0,1]=3 10 B4R0.1 NCC([O-])=O T4505 [0,0,0,0,0,0|2,0,2]=4 11 B4R0.1 NCC([O-])=O T4512 [0,0,0,0,0,0|2,0,2]=4 12 B4R0.1 OC(=O)C=O T16356 [0,0,0,0,0,0|1,0,3]=4 13 B4R0.1 OC(=O)C=O T4843 [0,0,0,0,0,0|1,0,3]=4 14 B4R0.1 OCC(O)=O T5985 [0,0,0,0,0,0|1,0,1]=2 15 B4R0.1 [O-]C(=O)CS T8530 [0,0,0,0,0,0|1,1,2]=4 16 B4R0.1 [O-]CC([O-])=O T2410 [0,0,0,0,0,0|1,0,3]=4 17 B3R0.1 NCCO T22327 [1,0,0,0,0,0|1,0,0]=2 18 B3R0.1 NCCS T1080 [1,0,0,0,0,0|1,1,0]=3 19 B3R0.1 NCCS T6460 [1,0,0,0,0,0|1,1,0]=3 20 B3R0.2 CC(N)=S T35367 [1,0,0,0,0,0|1,1,1]=4 21 B3R0.2 CC([O-])=O T23377 [1,0,0,0,0,0|0,0,3]=4 22 B3R0.2 CC([O-])=O T35375 [1,0,0,0,0,0|0,0,3]=4 23 B3R0.2 CC([O-])=O T8129 [1,0,0,0,0,0|0,0,3]=4 24 B3R0.2 CC([O-])C T19372 [1,0,0,0,0,0|0,0,1]=2 25 B3R0.2 CC([S-])=O T22402 [1,0,0,0,0,0|0,1,2]=4 26 B3R0.2 CN(C)C T4827 [1,0,0,0,0,0|2,0,0]=3 27 B3R0.2 O[Al](O)O T13545 [1,0,0,0,0,0|2,0,0]=3 28 B5R0.1 CC(C)=CCO T4747 [0,1,0,0,0,0|1,0,1]=3 29 B5R0.1 CC(C)C=NO T4930 [0,1,0,0,0,0|1,0,1]=3 30 B5R0.1 CN(C)CC=O T19099 [0,1,0,0,0,0|2,0,1]=4 31 B5R0.1 CN(C)CC=O T19100 [0,1,0,0,0,0|2,0,1]=4 32 B5R0.1 CNCC(O)=O T6975 [0,1,0,0,0,0|2,0,1]=4 33 B5R0.1 C[C@@H](CCO)O T9257 [0,1,0,0,0,0|0,0,0]=1 34 B5R0.1 C[C@@H](O)CCO T19538 [0,1,0,0,0,0|0,0,0]=1 35 B5R0.1 NCCC(O)=O T0627 [0,1,0,0,0,0|2,0,1]=4 36 B5R0.1 NCCP(O)=O TN2749 [0,1,0,0,0,0|3,0,0]=4 37 B5R0.1 NCCS(O)=O T5225 [0,1,0,0,0,0|3,0,0]=4 38 B5R0.1 NOCC(O)=O T29033 [0,1,0,0,0,0|1,0,1]=3 39 B5R0.1 NOCC(O)=O T5880 [0,1,0,0,0,0|1,0,1]=3 40 B5R0.3 CC(CCl)CCl T31230 [0,1,0,0,0,0|2,0,0]=3 41 B5R0.3 CCC(C)C=O T5090 [0,1,0,0,0,0|1,0,1]=3 42 B5R0.3 CCC(O)C=C TN6958 [0,1,0,0,0,0|1,0,1]=3 43 B5R0.3 NC[C@@H](O)CCl T21259 [0,1,0,0,0,0|1,0,0]=2 44 B5R0.3 OCC(O)C=O T4918 [0,1,0,0,0,0|0,0,1]=2 45 B5R0.3 OCC(O)CO T4776 [0,1,0,0,0,0|0,0,0]=1 46 B5R0.3 OCC(S)CS T0781 [0,1,0,0,0,0|0,1,0]=2 47 B5R0.4 OCC(Br)(Br)Br T0807 [0,1,0,0,0,0|2,0,0]=3 48 B5R0.4 OCC(Cl)(Cl)Cl T37709 [0,1,0,0,0,0|2,0,0]=3 49 B5R0.5 CC(=O)C(O)=O T4804 [0,1,0,0,0,0|0,0,3]=4 50 B5R0.5 CC(O)C(C)O T19094 [0,1,0,0,0,0|0,0,0]=1 51 B5R0.5 CC(O)C(O)=O TN6945 [0,1,0,0,0,0|0,0,1]=2 52 B5R0.5 CC(O)C([O-])=O T20574 [0,1,0,0,0,0|0,0,2]=3 53 B5R0.5 CC(O)C([O-])=O T32809 [0,1,0,0,0,0|0,0,2]=3 54 B5R0.5 CC(O)C([O-])=O T5220 [0,1,0,0,0,0|0,0,2]=3 55 B5R0.5 C[C@@H](N)C(O)=O T4811 [0,1,0,0,0,0|1,0,1]=3 56 B5R0.5 C[C@@H](O)C(O)=O T10943 [0,1,0,0,0,0|0,0,1]=2 57 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [0,1,0,0,0,0|0,0,0]=1 58 B5R0.5 C[C@H](N)C(O)=O TJO2729 [0,1,0,0,0,0|1,0,1]=3 59 B5R0.5 C[C@H](N)C(O)=O TN1003 [0,1,0,0,0,0|1,0,1]=3 60 B5R0.5 C[C@H](O)C(O)=O T4845 [0,1,0,0,0,0|0,0,1]=2 61 B5R0.5 C[C@H](O)C([O-])=O T4103 [0,1,0,0,0,0|0,0,2]=3 62 B5R0.5 O=C(O)[C@H](C)N T34103 [0,1,0,0,0,0|1,0,1]=3 63 B5R0.5 OC(=O)C(Cl)Br T9288 [0,1,0,0,0,0|2,0,1]=4 64 B5R0.5 OC(=O)C(O)=O T2O2680 [0,1,0,0,0,0|1,0,2]=4 65 B5R0.5 OC(=O)C(O)=O T5064 [0,1,0,0,0,0|1,0,2]=4 66 B5R1.3 ClCC1CO1 T6344 [0,0,0,1,0,0|1,0,0]=2 67 B5R1.3 ClCC1CO1 T6666 [0,0,0,1,0,0|1,0,0]=2 68 B5R1.3 N#CC1CC1 T0536 [0,0,0,1,0,0|2,0,1]=4 69 B2R0.1 CNC T5309 [2,0,0,0,0,0|1,0,0]=3 70 B2R0.1 CON T21320 [2,0,0,0,0,0|2,0,0]=4 71 B4R0.2 CCNCC T31448 [1,1,0,0,0,0|1,0,0]=3 72 B4R0.2 CCNCC T9038 [1,1,0,0,0,0|1,0,0]=3 73 B4R0.2 CNCCO TN2779 [1,1,0,0,0,0|0,0,0]=2 74 B4R0.2 CSCC=C T5579 [1,1,0,0,0,0|1,0,1]=4 75 B4R0.2 NCCC#N T13475 [1,1,0,0,0,0|1,0,1]=4 76 B4R0.2 OCCCO T40585 [1,1,0,0,0,0|0,0,0]=2 77 B4R0.3 CS(C)(=O)=O TN6752 [1,1,0,0,0,0|1,0,1]=4 78 B4R0.3 C[As](O)(O)=O T33347 [1,1,0,0,0,0|1,0,0]=3 79 B4R0.3 C[As](O)([O-])=O T19915 [1,1,0,0,0,0|1,0,1]=4 80 B4R0.3 C[N+](C)(C)[O-] T5247 [1,1,0,0,0,0|1,0,1]=4 81 B4R0.3 OP(O)([O-])=O T23175 [1,1,0,0,0,0|2,0,0]=4 82 B4R0.3 OP(O)([O-])=O T23378 [1,1,0,0,0,0|2,0,0]=4 83 B6R0.1 CNC(=S)NCO T28190 [0,2,0,0,0,0|0,1,1]=4 84 B6R0.1 O[C@@H](CC#N)C=C T25275 [0,2,0,0,0,0|1,0,1]=4 85 B6R0.2 CC(C)CC(N)=O T0361 [0,2,0,0,0,0|1,0,1]=4 86 B6R0.2 CC(C)CC(O)=O T5609 [0,2,0,0,0,0|1,0,0]=3 87 B6R0.2 CC(CC(O)=O)N TN6756 [0,2,0,0,0,0|1,0,0]=3 88 B6R0.2 CC(O)CC(O)=O T4947 [0,2,0,0,0,0|0,0,0]=2 89 B6R0.2 CN(C)CC(O)=O T4120 [0,2,0,0,0,0|2,0,0]=4 90 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,2,0,0,0,0|0,0,0]=2 91 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,2,0,0,0,0|0,0,0]=2 92 B6R0.2 OC(=O)CC(O)=O T5291 [0,2,0,0,0,0|1,0,1]=4 93 B6R0.3 CC(CN)C(O)=O T4887 [0,2,0,0,0,0|1,0,0]=3 94 B6R0.3 CC(CO)C(O)=O T19619 [0,2,0,0,0,0|0,0,0]=2 95 B6R0.3 CC(CO)C([O-])=O T29401 [0,2,0,0,0,0|0,0,1]=3 96 B6R0.3 CCC(N)C(O)=O TN6936 [0,2,0,0,0,0|1,0,1]=4 97 B6R0.3 CCC(O)C([O-])=O T4738 [0,2,0,0,0,0|0,0,2]=4 98 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,2,0,0,0,0|1,0,1]=4 99 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,2,0,0,0,0|1,0,1]=4 100 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,2,0,0,0,0|1,0,0]=3 101 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,2,0,0,0,0|1,0,0]=3 102 B6R0.3 NC(CO)C(O)=O T8363 [0,2,0,0,0,0|1,0,0]=3 103 B6R0.3 NC(CS)C(=O)O T8141 [0,2,0,0,0,0|1,0,1]=4 104 B6R0.3 NCC(N)C(O)=O T4755 [0,2,0,0,0,0|1,0,1]=4 105 B6R0.3 NC[C@H](N)C(O)=O T5978 [0,2,0,0,0,0|1,0,1]=4 106 B6R0.3 NC[C@H](N)C(O)=O T7335 [0,2,0,0,0,0|1,0,1]=4 107 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [0,2,0,0,0,0|1,0,1]=4 108 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,2,0,0,0,0|1,0,0]=3 109 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,2,0,0,0,0|1,0,0]=3 110 B6R0.3 N[C@@H](CS)C(O)=O T1547L [0,2,0,0,0,0|1,0,1]=4 111 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [0,2,0,0,0,0|1,0,1]=4 112 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [0,2,0,0,0,0|1,0,1]=4 113 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [0,2,0,0,0,0|1,0,1]=4 114 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,2,0,0,0,0|1,0,0]=3 115 B6R0.3 N[C@H](CS)C(O)=O T10933 [0,2,0,0,0,0|1,0,1]=4 116 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,2,0,0,0,0|0,0,0]=2 117 B6R0.3 OCC(=O)C(O)=O T19365 [0,2,0,0,0,0|1,0,1]=4 118 B6R0.3 OCC(O)C(O)=O T19289 [0,2,0,0,0,0|0,0,1]=3 119 B6R0.4 CC(C)CCC=O T20931 [0,2,0,0,0,0|1,0,1]=4 120 B6R0.4 CCOCC(O)=O T37501 [0,2,0,0,0,0|1,0,1]=4 121 B6R0.4 COCCC(O)=O T20899 [0,2,0,0,0,0|1,0,1]=4 122 B6R0.4 OC/C=C/C(O)=O T23473 [0,2,0,0,0,0|1,0,1]=4 123 B6R0.5 C[N+](C)(C)CCO T1039 [0,2,0,0,0,0|2,0,0]=4 124 B6R0.5 C[N+](C)(C)CCO T14341 [0,2,0,0,0,0|2,0,0]=4 125 B6R0.5 C[N+](C)(C)CCO T8734 [0,2,0,0,0,0|2,0,0]=4 126 B6R0.5 OCCS(O)(=O)=O T20854 [0,2,0,0,0,0|2,0,0]=4 127 B6R0.7 CC(C)(N)C(O)=O T4831 [0,2,0,0,0,0|1,0,1]=4 128 B6R0.7 CC(C)(O)C(O)=O T4787 [0,2,0,0,0,0|0,0,1]=3 129 B6R0.7 CC(Cl)(Cl)C(O)=O T31194 [0,2,0,0,0,0|1,0,1]=4 130 B4R1.2 CC1OC1 T19524 [1,0,0,1,0,0|0,0,0]=2 131 B6R1.11 NC(=O)C1CO1 T31954 [0,1,0,1,0,0|0,0,2]=4