0 B7R1.4 C=C1CCOC1=O T5320 [0,0,0,0,0,0|2,0,1]=3 1 B7R1.4 CC1OCCC1=O T8050 [0,0,0,0,0,0|0,0,0]=0 2 B7R1.4 CN1CCCC1=O T5851 [0,0,0,0,0,0|2,0,0]=2 3 B7R1.4 Cn1sccc1=O T19774 [0,0,0,0,0,0|1,1,2]=4 4 B7R1.4 Cn1sccc1=O T28029 [0,0,0,0,0,0|1,1,2]=4 5 B7R1.4 NC1CCSC1=O T5968 [0,0,0,0,0,0|3,0,0]=3 6 B7R1.4 N[C@@H]1CONC1=O T1589 [0,0,0,0,0,0|4,0,0]=4 7 B7R1.4 N[C@H]1CCSC1=O T19393 [0,0,0,0,0,0|3,0,0]=3 8 B7R1.4 [C@H]1(N)CONC1=O T0710 [0,0,0,0,0,0|4,0,0]=4 9 B6R1.2 CC1=NCCN1 T21052 [1,0,0,0,0,0|2,0,1]=4 10 B6R1.2 CN1CCCC1 T8029 [1,0,0,0,0,0|2,0,1]=4 11 B6R1.2 N=C1CCCS1 T19958 [1,0,0,0,0,0|3,0,0]=4 12 B6R1.2 O=C1CCSC1 T37630 [1,0,0,0,0,0|0,1,0]=2 13 B6R1.2 O=C1NCCN1 T0630 [1,0,0,0,0,0|3,0,0]=4 14 B8R1.11 C=CN1CCCC1=O T13823 [0,1,0,0,0,0|2,0,1]=4 15 B8R1.18 CC1=C[C@@H](O)NC1=O T32272 [0,1,0,0,0,0|2,0,1]=4 16 B8R1.18 CC1OC(C)=CC1=O T22309 [0,1,0,0,0,0|0,0,2]=3 17 B8R1.50 N[C@@H]1CCN(O)C1=O T12637 [0,1,0,0,0,0|3,0,0]=4 18 B8R1.50 N[C@H]1CCN(O)C1=O T23298 [0,1,0,0,0,0|3,0,0]=4 19 B6R0.1 CNC(=S)NCO T28190 [0,0,1,0,0,0|2,1,0]=4 20 B6R0.1 COC(=O)CCN T8097 [0,0,1,0,0,0|2,0,0]=3 21 B6R0.3 C/C=C(/C)C(O)=O T3328 [0,0,1,0,0,0|2,0,1]=4 22 B6R0.3 C/C=C(\C)C(O)=O T5542 [0,0,1,0,0,0|2,0,1]=4 23 B6R0.3 CC(=O)C(/C)=N/O T2176 [0,0,1,0,0,0|2,0,1]=4 24 B6R0.3 CC(CN)C(O)=O T4887 [0,0,1,0,0,0|3,0,0]=4 25 B6R0.3 CC(CO)C(O)=O T19619 [0,0,1,0,0,0|3,0,0]=4 26 B6R0.3 CC(CO)C([O-])=O T29401 [0,0,1,0,0,0|3,0,0]=4 27 B6R0.3 CCC(=O)C(O)=O T5060 [0,0,1,0,0,0|1,0,1]=3 28 B6R0.3 CCC(N)C(O)=O TN6936 [0,0,1,0,0,0|3,0,0]=4 29 B6R0.3 CCC(O)C([O-])=O T4738 [0,0,1,0,0,0|3,0,0]=4 30 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,0,1,0,0,0|3,0,0]=4 31 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,0,1,0,0,0|3,0,0]=4 32 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,0,1,0,0,0|3,0,0]=4 33 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,0,1,0,0,0|3,0,0]=4 34 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,0,1,0,0,0|3,0,0]=4 35 B6R0.3 OC(=O)C(=O)CBr T5882 [0,0,1,0,0,0|2,0,1]=4 36 B6R0.3 OCC(=O)C(O)=O T19365 [0,0,1,0,0,0|2,0,1]=4 37 B6R0.6 CCC/C=C/C=O T8099 [0,0,1,0,0,0|1,0,2]=4 38 B6R0.6 CCCCCCO TN6891 [0,0,1,0,0,0|1,0,2]=4 39 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,0,0,0,0,1|1,0,2]=4 40 B8R1.4 CC1CCCC(C)N1 T1007 [0,0,0,0,0,1|2,0,1]=4 41 B8R1.4 CC1CCN=C(N)C1 T21700 [0,0,0,0,0,1|3,0,0]=4 42 B8R1.4 CC1CCOC(C)O1 T21290 [0,0,0,0,0,1|1,0,1]=3 43 B8R1.4 C[C@@H]1CCN=C(N)S1 T22569 [0,0,0,0,0,1|3,0,0]=4 44 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,0,0,0,0,1|2,0,1]=4 45 B8R1.5 CC1CCCCC1=O T36789 [0,0,0,0,0,1|1,0,0]=2 46 B8R1.5 NC1CCCNC1=O T13495 [0,0,0,0,0,1|2,0,0]=3 47 B5R0.1 CC(C)=CCO T4747 [1,0,1,0,0,0|1,0,1]=4 48 B5R0.1 CCCC([O-])=O T1393 [1,0,1,0,0,0|2,0,0]=4 49 B5R0.1 CCOC(N)=O T0051 [1,0,1,0,0,0|1,0,1]=4 50 B5R0.1 CNCC(O)=O T6975 [1,0,1,0,0,0|2,0,0]=4 51 B5R0.1 C[C@@H](CCO)O T9257 [1,0,1,0,0,0|0,0,2]=4 52 B5R0.1 C[C@@H](O)CCO T19538 [1,0,1,0,0,0|0,0,2]=4 53 B5R0.1 NCCC(O)=O T0627 [1,0,1,0,0,0|2,0,0]=4 54 B5R0.1 NOCC(O)=O T29033 [1,0,1,0,0,0|2,0,0]=4 55 B5R0.1 NOCC(O)=O T5880 [1,0,1,0,0,0|2,0,0]=4 56 B5R0.3 CCC(C)C=O T5090 [1,0,1,0,0,0|0,0,0]=2 57 B5R0.3 CCC(O)C=C TN6958 [1,0,1,0,0,0|2,0,0]=4 58 B5R0.3 OCC(O)C=O T4918 [1,0,1,0,0,0|2,0,0]=4 59 B5R0.5 CC(=O)C(O)=O T4804 [1,0,1,0,0,0|1,0,1]=4 60 B5R0.5 CC(O)C(C)O T19094 [1,0,1,0,0,0|0,0,2]=4 61 B5R0.5 CC(O)C(O)=O TN6945 [1,0,1,0,0,0|1,0,0]=3 62 B5R0.5 CC(O)C([O-])=O T20574 [1,0,1,0,0,0|1,0,0]=3 63 B5R0.5 CC(O)C([O-])=O T32809 [1,0,1,0,0,0|1,0,0]=3 64 B5R0.5 CC(O)C([O-])=O T5220 [1,0,1,0,0,0|1,0,0]=3 65 B5R0.5 CN(C)C(C)=O T19439 [1,0,1,0,0,0|1,0,0]=3 66 B5R0.5 C[C@@H](N)C(O)=O T4811 [1,0,1,0,0,0|2,0,0]=4 67 B5R0.5 C[C@@H](O)C(O)=O T10943 [1,0,1,0,0,0|1,0,0]=3 68 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,0,1,0,0,0|0,0,2]=4 69 B5R0.5 C[C@H](N)C(O)=O TJO2729 [1,0,1,0,0,0|2,0,0]=4 70 B5R0.5 C[C@H](N)C(O)=O TN1003 [1,0,1,0,0,0|2,0,0]=4 71 B5R0.5 C[C@H](O)C(O)=O T4845 [1,0,1,0,0,0|1,0,0]=3 72 B5R0.5 C[C@H](O)C([O-])=O T4103 [1,0,1,0,0,0|1,0,0]=3 73 B5R0.5 O=C(O)[C@H](C)N T34103 [1,0,1,0,0,0|2,0,0]=4 74 B5R1.1 C1CC=CO1 T0654 [2,0,0,0,0,0|0,0,1]=3 75 B7R0.2 CC(C)C[C@H](N)C=O T25675 [0,1,1,0,0,0|2,0,0]=4 76 B7R0.3 COC(=O)CCCN T22364 [0,1,1,0,0,0|2,0,0]=4 77 B7R0.5 CC/C=C(\C)C(O)=O T8052 [0,1,1,0,0,0|1,0,1]=4 78 B7R0.5 CCCC(C)C(O)=O T5685 [0,1,1,0,0,0|1,0,0]=3 79 B7R0.5 CCCC(N)C(O)=O T11054 [0,1,1,0,0,0|2,0,0]=4 80 B7R0.5 CCC[C@H](N)C(O)=O T4788 [0,1,1,0,0,0|2,0,0]=4 81 B7R0.5 CCOC(=O)C(C)=O T8030 [0,1,1,0,0,0|1,0,1]=4 82 B7R0.7 OCNC(=O)NCO T20206 [0,1,1,0,0,0|2,0,0]=4 83 B7R0.10 CCC(O)C(=O)CC T20376 [0,1,1,0,0,0|1,0,0]=3 84 B7R0.10 [C@@H](C(=O)OC)(CS)N T1547 [0,1,1,0,0,0|1,1,0]=4 85 B7R0.13 CCC(C)(O)C(O)=O T5550 [0,1,1,0,0,0|2,0,0]=4 86 B7R0.13 CC[C@@](C)(N)C(O)=O T20589 [0,1,1,0,0,0|2,0,0]=4 87 B7R0.15 CCC(CC)C(O)=O T8027 [0,1,1,0,0,0|2,0,0]=4 88 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,1,1,0,0,0|1,0,1]=4 89 B7R0.1 CNCCOCCO T32120 [0,1,1,0,0,0|2,0,0]=4 90 B7R0.1 COCCOCCBr T18161 [0,1,1,0,0,0|2,0,0]=4 91 B7R0.1 COCCOCCN T15842 [0,1,1,0,0,0|2,0,0]=4 92 B7R0.1 NOCCOCCO T14261 [0,1,1,0,0,0|2,0,0]=4 93 B7R0.4 NCCCCC(O)=O T5089 [0,1,1,0,0,0|2,0,0]=4 94 B7R1.2 CC1=CCC(=O)O1 T7995 [1,1,0,0,0,0|0,0,2]=4 95 B7R1.2 O=C1CCC(=O)O1 T18723 [1,1,0,0,0,0|2,0,0]=4 96 B7R1.2 OC1CCC(=O)N1 TN3117 [1,1,0,0,0,0|2,0,0]=4 97 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,1,0,0,0,1|2,0,0]=4 98 B9R1.69 C[C@@H]1NC(=O)CNC1=O T13629 [0,1,0,0,0,1|2,0,0]=4 99 B9R1.37 CC1OC(C)=C(O)C1=O T5547 [0,2,0,0,0,0|0,0,2]=4 100 B9R1.38 CC1(C)OC(=O)NC1=O T1234 [0,2,0,0,0,0|1,0,1]=4 101 B9R1.106 C[C@@]1(O)[C@H](O)COC1=O TN2750 [0,2,0,0,0,0|2,0,0]=4 102 B9R1.138 CC1(C)COC(=O)C1=O T20466 [0,2,0,0,0,0|1,0,1]=4 103 B7R1.3 O=C1CCCCO1 T4821 [0,0,1,1,0,0|2,0,0]=4 104 B7R1.18 OC(=O)C1CCN1 T8100 [0,0,1,1,0,0|2,0,0]=4 105 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [0,0,1,1,0,0|2,0,0]=4 106 B9R2.39 O=C1CC2CCC1C2 TN4667 [0,0,0,1,0,1|1,0,0]=3