0 B5R0.3 CC(CCl)CCl T31230 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.3 CCC(C)C=O T5090 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 CCC(O)C=C TN6958 [0,0,0,0,0,0|2,1,1]=4 3 B5R0.3 NC[C@@H](O)CCl T21259 [0,0,0,0,0,0|2,1,0]=3 4 B5R0.3 OCC(O)C=O T4918 [0,0,0,0,0,0|0,2,1]=3 5 B5R0.3 OCC(O)CO T4776 [0,0,0,0,0,0|0,2,0]=2 6 B5R0.3 OCC(S)CS T0781 [0,0,0,0,0,0|0,0,0]=0 7 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|1,1,1]=4 8 B4R0.1 CC(N)C=O T29820 [1,0,0,0,0,0|1,0,2]=4 9 B4R0.1 CC(N)CO T27792 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.1 C[C@H](O)CO T12810 [1,0,0,0,0,0|0,1,0]=2 11 B4R0.1 NCC(O)=O T2O2728 [1,0,0,0,0,0|1,1,1]=4 12 B4R0.1 OCC(O)=O T5985 [1,0,0,0,0,0|0,2,1]=4 13 B4R0.1 [O-]C(=O)CS T8530 [1,0,0,0,0,0|0,1,2]=4 14 B4R0.2 CCNCC T31448 [1,0,0,0,0,0|3,0,0]=4 15 B4R0.2 CCNCC T9038 [1,0,0,0,0,0|3,0,0]=4 16 B4R0.2 CNCCO TN2779 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.2 NCCC#N T13475 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.2 OCCCO T40585 [1,0,0,0,0,0|0,1,0]=2 19 B6R0.3 CC(CN)C(O)=O T4887 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.3 CC(CO)C(O)=O T19619 [0,1,0,0,0,0|1,1,1]=4 21 B6R0.3 CC(CO)C([O-])=O T29401 [0,1,0,0,0,0|1,1,1]=4 22 B6R0.3 CCC(N)C(O)=O TN6936 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.3 NC(CO)C(O)=O T8363 [0,1,0,0,0,0|1,1,1]=4 28 B6R0.3 NC(CS)C(=O)O T8141 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.3 NCC(N)C(O)=O T4755 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 NC[C@H](N)C(O)=O T5978 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 NC[C@H](N)C(O)=O T7335 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,1,0,0,0,0|1,1,1]=4 34 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,1,0,0,0,0|1,1,1]=4 35 B6R0.3 N[C@@H](CS)C(O)=O T1547L [0,1,0,0,0,0|1,0,1]=3 36 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [0,1,0,0,0,0|1,0,1]=3 37 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [0,1,0,0,0,0|1,0,1]=3 38 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [0,1,0,0,0,0|1,1,1]=4 39 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,1,0,0,0,0|1,1,1]=4 40 B6R0.3 N[C@H](CS)C(O)=O T10933 [0,1,0,0,0,0|1,0,1]=3 41 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,1,0,0,0,0|1,1,1]=4 42 B6R0.3 OCC(O)C(O)=O T19289 [0,1,0,0,0,0|0,2,1]=4 43 B6R1.2 O=C1CCSC1 T37630 [0,0,0,1,0,0|1,1,1]=4 44 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,0]=3 45 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,0,0]=3 46 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,0,0]=3 47 B3R0.2 CC([O-])C T19372 [2,0,0,0,0,0|0,1,0]=3 48 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|2,0,0]=4 49 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|1,0,1]=4 50 B5R0.1 CC(C)C=NO T4930 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.1 C[C@@H](CCO)O T9257 [1,1,0,0,0,0|0,1,0]=3 52 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,1,0]=3 53 B5R0.4 OCC(Br)(Br)Br T0807 [1,1,0,0,0,0|2,0,0]=4 54 B5R0.4 OCC(Cl)(Cl)Cl T37709 [1,1,0,0,0,0|2,0,0]=4 55 B5R0.5 CC(O)C(C)O T19094 [1,1,0,0,0,0|0,1,0]=3 56 B5R0.5 CC(O)C(O)=O TN6945 [1,1,0,0,0,0|0,1,1]=4 57 B5R0.5 C[C@@H](N)C(O)=O T4811 [1,1,0,0,0,0|1,0,1]=4 58 B5R0.5 C[C@@H](O)C(O)=O T10943 [1,1,0,0,0,0|0,1,1]=4 59 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|0,1,0]=3 60 B5R0.5 C[C@H](N)C(O)=O TJO2729 [1,1,0,0,0,0|1,0,1]=4 61 B5R0.5 C[C@H](N)C(O)=O TN1003 [1,1,0,0,0,0|1,0,1]=4 62 B5R0.5 C[C@H](O)C(O)=O T4845 [1,1,0,0,0,0|0,1,1]=4 63 B5R0.5 O=C(O)[C@H](C)N T34103 [1,1,0,0,0,0|1,0,1]=4 64 B5R0.2 CCCSSC T39668 [1,1,0,0,0,0|2,0,0]=4 65 B5R0.2 NCCCCN T22213 [1,1,0,0,0,0|2,0,0]=4 66 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,2,0,0,0,0|2,0,0]=4 67 B7R0.2 CCC(C)CC(O)=O T19122 [0,2,0,0,0,0|2,0,0]=4 68 B7R0.2 CCC(O)CC(O)=O T19121 [0,2,0,0,0,0|1,1,0]=4 69 B7R0.2 NCC(O)CC(O)=O T0028 [0,2,0,0,0,0|1,1,0]=4 70 B7R0.2 NC[C@@H](F)CP(O)=O T15737 [0,2,0,0,0,0|2,0,0]=4 71 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [0,2,0,0,0,0|1,1,0]=4 72 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [0,2,0,0,0,0|0,2,0]=4 73 B7R0.5 CSC[C@H](N)C(O)=O T8072 [0,2,0,0,0,0|1,0,1]=4 74 B7R0.5 NC(CCS)C(O)=O T4863 [0,2,0,0,0,0|1,0,1]=4 75 B7R0.5 N[C@@H](CCS)C(O)=O T19392 [0,2,0,0,0,0|1,0,1]=4 76 B7R0.5 N[C@@H](CSS)C(O)=O T26269 [0,2,0,0,0,0|1,0,1]=4 77 B7R0.10 OC[C@@H](O)[C@@H](O)C=O T19828 [0,2,0,0,0,0|0,2,0]=4 78 B7R0.10 OC[C@@H](O)[C@H](O)CO T10942 [0,2,0,0,0,0|0,2,0]=4 79 B7R0.10 OC[C@H](O)[C@@H](O)CO T5218 [0,2,0,0,0,0|0,2,0]=4 80 B7R0.10 OC[C@H](O)[C@H](O)C=O T20229 [0,2,0,0,0,0|0,2,0]=4 81 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|0,2,0]=4 82 B7R0.10 O[C@@H](CS)[C@@H](O)CS T20224 [0,2,0,0,0,0|0,1,0]=3 83 B7R0.10 O[C@@H](CS)[C@@H](O)CS T5370 [0,2,0,0,0,0|0,1,0]=3 84 B7R0.10 O[C@@H](CS)[C@H](O)CS T19299 [0,2,0,0,0,0|0,1,0]=3 85 B7R0.10 [C@@H](C(=O)OC)(CS)N T1547 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.18 NC(CO)(CO)CO T0961 [0,2,0,0,0,0|0,2,0]=4 87 B7R0.18 NC(CO)(CO)CO T23478 [0,2,0,0,0,0|0,2,0]=4 88 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,1,0]=4 89 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,1,0]=4 90 B5R1.1 C1CC=CO1 T0654 [1,0,0,1,0,0|1,0,1]=4 91 B7R1.3 CC1CCOCO1 T21291 [0,1,0,1,0,0|2,0,0]=4