0 B4R0.2 CCNCC T31448 [0,0,0,0,0,0|2,0,0]=2 1 B4R0.2 CCNCC T9038 [0,0,0,0,0,0|2,0,0]=2 2 B4R0.2 CNCCO TN2779 [0,0,0,0,0,0|1,0,0]=1 3 B4R0.2 CSCC=C T5579 [0,0,0,0,0,0|2,0,1]=3 4 B4R0.2 CSSSC T8034 [0,0,0,0,0,0|4,0,0]=4 5 B4R0.2 NCCC#N T13475 [0,0,0,0,0,0|2,0,1]=3 6 B4R0.2 OCCCO T40585 [0,0,0,0,0,0|1,0,0]=1 7 B3R0.1 NCCO T22327 [1,0,0,0,0,0|1,0,0]=2 8 B3R0.1 NCCS T1080 [1,0,0,0,0,0|1,1,0]=3 9 B3R0.1 NCCS T6460 [1,0,0,0,0,0|1,1,0]=3 10 B5R0.1 C/C=C/C(O)=O T5301 [0,1,0,0,0,0|0,0,3]=4 11 B5R0.1 CC(C)=CCO T4747 [0,1,0,0,0,0|0,0,2]=3 12 B5R0.1 CC(C)C=NO T4930 [0,1,0,0,0,0|1,0,1]=3 13 B5R0.1 CCCC([O-])=O T1393 [0,1,0,0,0,0|0,0,2]=3 14 B5R0.1 CCOC(N)=O T0051 [0,1,0,0,0,0|1,0,2]=4 15 B5R0.1 CCSC(N)=N T22761 [0,1,0,0,0,0|2,0,1]=4 16 B5R0.1 CN(C)CC=O T19099 [0,1,0,0,0,0|1,0,2]=4 17 B5R0.1 CN(C)CC=O T19100 [0,1,0,0,0,0|1,0,2]=4 18 B5R0.1 CNCC(O)=O T6975 [0,1,0,0,0,0|1,0,1]=3 19 B5R0.1 C[C@@H](CCO)O T9257 [0,1,0,0,0,0|0,0,0]=1 20 B5R0.1 C[C@@H](O)CCO T19538 [0,1,0,0,0,0|0,0,0]=1 21 B5R0.1 NCCC(O)=O T0627 [0,1,0,0,0,0|1,0,1]=3 22 B5R0.1 NCCP(O)=O TN2749 [0,1,0,0,0,0|2,0,0]=3 23 B5R0.1 NCCS(O)=O T5225 [0,1,0,0,0,0|2,0,0]=3 24 B5R0.1 NOCC(O)=O T29033 [0,1,0,0,0,0|2,0,1]=4 25 B5R0.1 NOCC(O)=O T5880 [0,1,0,0,0,0|2,0,1]=4 26 B5R0.2 CCCSSC T39668 [0,1,0,0,0,0|1,1,0]=3 27 B5R0.2 NCCCCN T22213 [0,1,0,0,0,0|1,0,0]=2 28 B5R0.3 CC(CCl)CCl T31230 [0,1,0,0,0,0|2,0,0]=3 29 B5R0.3 CCC(C)C=O T5090 [0,1,0,0,0,0|0,0,2]=3 30 B5R0.3 CCC(O)C=C TN6958 [0,1,0,0,0,0|1,0,1]=3 31 B5R0.3 NC[C@@H](O)CCl T21259 [0,1,0,0,0,0|2,0,0]=3 32 B5R0.3 OCC(O)C=O T4918 [0,1,0,0,0,0|1,0,1]=3 33 B5R0.3 OCC(O)CO T4776 [0,1,0,0,0,0|1,0,0]=2 34 B5R0.3 OCC(S)CS T0781 [0,1,0,0,0,0|1,0,0]=2 35 B5R1.1 C1CC=CO1 T0654 [0,0,0,1,0,0|0,0,2]=3 36 B5R1.3 ClCC1CO1 T6344 [0,0,0,1,0,0|1,0,0]=2 37 B5R1.3 ClCC1CO1 T6666 [0,0,0,1,0,0|1,0,0]=2 38 B5R1.3 N#CC1CC1 T0536 [0,0,0,1,0,0|1,0,1]=3 39 B2R0.1 CNC T5309 [2,0,0,0,0,0|1,0,0]=3 40 B2R0.1 CON T21320 [2,0,0,0,0,0|2,0,0]=4 41 B4R0.1 CC(=O)NO T1592 [1,1,0,0,0,0|1,0,1]=4 42 B4R0.1 CC(N)C=O T29820 [1,1,0,0,0,0|0,0,2]=4 43 B4R0.1 CC(N)CO T27792 [1,1,0,0,0,0|0,0,0]=2 44 B4R0.1 COC(C)=N T24458 [1,1,0,0,0,0|1,0,1]=4 45 B4R0.1 C[C@H](O)CO T12810 [1,1,0,0,0,0|0,0,0]=2 46 B4R0.1 NCC(O)=O T2O2728 [1,1,0,0,0,0|1,0,1]=4 47 B4R0.1 OCC(O)=O T5985 [1,1,0,0,0,0|1,0,1]=4 48 B6R0.1 CNC(=S)NCO T28190 [0,2,0,0,0,0|1,0,1]=4 49 B6R0.1 COC(=O)CCN T8097 [0,2,0,0,0,0|1,0,1]=4 50 B6R0.1 O[C@@H](CC#N)C=C T25275 [0,2,0,0,0,0|1,0,1]=4 51 B6R0.2 CC(C)CC(N)=O T0361 [0,2,0,0,0,0|0,0,2]=4 52 B6R0.2 CC(C)CC(O)=O T5609 [0,2,0,0,0,0|0,0,1]=3 53 B6R0.2 CC(CC(O)=O)N TN6756 [0,2,0,0,0,0|0,0,1]=3 54 B6R0.2 CC(O)CC(O)=O T4947 [0,2,0,0,0,0|0,0,1]=3 55 B6R0.2 CN(C)CC(O)=O T4120 [0,2,0,0,0,0|1,0,1]=4 56 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,2,0,0,0,0|0,0,1]=3 57 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,2,0,0,0,0|0,0,1]=3 58 B6R0.3 CC(CN)C(O)=O T4887 [0,2,0,0,0,0|1,0,1]=4 59 B6R0.3 CC(CO)C(O)=O T19619 [0,2,0,0,0,0|1,0,1]=4 60 B6R0.3 CC(CO)C([O-])=O T29401 [0,2,0,0,0,0|1,0,1]=4 61 B6R0.3 CCC(=O)C(O)=O T5060 [0,2,0,0,0,0|0,0,2]=4 62 B6R0.3 CCC(N)C(O)=O TN6936 [0,2,0,0,0,0|0,0,1]=3 63 B6R0.3 CCC(O)C([O-])=O T4738 [0,2,0,0,0,0|0,0,2]=4 64 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,2,0,0,0,0|0,0,1]=3 65 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,2,0,0,0,0|0,0,1]=3 66 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,2,0,0,0,0|1,0,1]=4 67 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,2,0,0,0,0|1,0,1]=4 68 B6R0.3 NC(CO)C(O)=O T8363 [0,2,0,0,0,0|1,0,1]=4 69 B6R0.3 NC(CS)C(=O)O T8141 [0,2,0,0,0,0|1,0,1]=4 70 B6R0.3 NCC(N)C(O)=O T4755 [0,2,0,0,0,0|1,0,1]=4 71 B6R0.3 NC[C@H](N)C(O)=O T5978 [0,2,0,0,0,0|1,0,1]=4 72 B6R0.3 NC[C@H](N)C(O)=O T7335 [0,2,0,0,0,0|1,0,1]=4 73 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [0,2,0,0,0,0|1,0,1]=4 74 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,2,0,0,0,0|1,0,1]=4 75 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,2,0,0,0,0|1,0,1]=4 76 B6R0.3 N[C@@H](CS)C(O)=O T1547L [0,2,0,0,0,0|1,0,1]=4 77 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [0,2,0,0,0,0|1,0,1]=4 78 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [0,2,0,0,0,0|1,0,1]=4 79 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [0,2,0,0,0,0|1,0,1]=4 80 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,2,0,0,0,0|1,0,1]=4 81 B6R0.3 N[C@H](CS)C(O)=O T10933 [0,2,0,0,0,0|1,0,1]=4 82 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,2,0,0,0,0|1,0,1]=4 83 B6R0.3 OCC(O)C(O)=O T19289 [0,2,0,0,0,0|1,0,1]=4 84 B6R0.4 CC(C)CCC=O T20931 [0,2,0,0,0,0|0,0,1]=3 85 B6R0.4 CCOCC(O)=O T37501 [0,2,0,0,0,0|0,0,1]=3 86 B6R0.4 CN(C)NCCCl T32428 [0,2,0,0,0,0|2,0,0]=4 87 B6R0.4 COCCC(O)=O T20899 [0,2,0,0,0,0|0,0,1]=3 88 B6R0.4 CSCCC(O)=O T5285 [0,2,0,0,0,0|0,0,1]=3 89 B6R0.4 NCCCC(O)=O T0508 [0,2,0,0,0,0|0,0,1]=3 90 B6R0.4 OC(=O)CCC#C T0580 [0,2,0,0,0,0|0,0,2]=4 91 B6R0.4 OC(=O)CCC=C T8032 [0,2,0,0,0,0|0,0,2]=4 92 B6R0.5 C[N+](C)(C)CCCl T20738 [0,2,0,0,0,0|2,0,0]=4 93 B6R0.5 C[N+](C)(C)CCI T32172 [0,2,0,0,0,0|2,0,0]=4 94 B6R0.5 C[N+](C)(C)CCO T1039 [0,2,0,0,0,0|1,0,0]=3 95 B6R0.5 C[N+](C)(C)CCO T14341 [0,2,0,0,0,0|1,0,0]=3 96 B6R0.5 C[N+](C)(C)CCO T8734 [0,2,0,0,0,0|1,0,0]=3 97 B6R0.5 NCCP(O)(O)=O T4703 [0,2,0,0,0,0|2,0,0]=4 98 B6R0.5 NCCS(O)(=O)=O T0022 [0,2,0,0,0,0|2,0,0]=4 99 B6R0.5 OCCS(O)(=O)=O T20854 [0,2,0,0,0,0|2,0,0]=4 100 B6R0.5 OCCS([O-])(=O)=O T5303 [0,2,0,0,0,0|2,0,0]=4 101 B6R0.6 CC/C=C\CCO T22295 [0,2,0,0,0,0|0,0,0]=2 102 B6R0.6 CCC/C=C/C=O T8099 [0,2,0,0,0,0|0,0,2]=4 103 B6R0.6 CCC/C=C/CO TN5162 [0,2,0,0,0,0|0,0,0]=2 104 B6R0.6 CCCCCCO TN6891 [0,2,0,0,0,0|0,0,0]=2 105 B6R0.6 CCCCN=C=S TN6757 [0,2,0,0,0,0|0,1,0]=3 106 B6R0.6 ClCCCCC#N T20456 [0,2,0,0,0,0|1,0,0]=3 107 B6R0.6 ClCCNCCCl T0565 [0,2,0,0,0,0|1,0,0]=3 108 B6R0.6 NCCCCCN T4895 [0,2,0,0,0,0|1,0,0]=3 109 B6R0.6 NCCOCC#C T16586 [0,2,0,0,0,0|1,0,1]=4 110 B6R0.6 NCCOCCN T14009 [0,2,0,0,0,0|1,0,0]=3 111 B6R0.6 NOCCCON T13990 [0,2,0,0,0,0|1,0,0]=3 112 B6R0.6 OCCOCC#C T16656 [0,2,0,0,0,0|0,0,1]=3 113 B6R0.6 OCCOCCBr T14787 [0,2,0,0,0,0|0,0,0]=2 114 B6R0.6 OCCOCCO T21019 [0,2,0,0,0,0|0,0,0]=2 115 B6R0.9 CCN(CC)C=O T20367 [0,2,0,0,0,0|2,0,0]=4 116 B6R0.9 CCN(CC)N=O T35455 [0,2,0,0,0,0|2,0,0]=4 117 B4R1.2 CC1OC1 T19524 [1,0,0,1,0,0|0,0,0]=2 118 B6R1.2 CC1=NCCN1 T21052 [0,1,0,1,0,0|1,0,1]=4 119 B6R1.2 CN1CCCC1 T8029 [0,1,0,1,0,0|1,0,0]=3 120 B6R1.2 N=C1CCCS1 T19958 [0,1,0,1,0,0|0,1,1]=4 121 B6R1.2 O=C1CCSC1 T37630 [0,1,0,1,0,0|0,0,2]=4 122 B6R1.11 NC(=O)C1CO1 T31954 [0,1,0,1,0,0|1,0,1]=4 123 B6R1.1 C1CSCSC1 T19081 [0,1,0,1,0,0|0,1,0]=3