0 B8R0.28 CC(=O)CC/C=C(/C)C TN6832 [0,0,0,0,0,0|1,0,2]=3 1 B8R0.28 CC(=O)NCCC(O)=O T1373 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.28 CC(C)CCCC(C)N T22389 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.4 NCCCCC(O)=O T5089 [1,0,0,0,0,0|3,0,0]=4 4 B9R0.1 CN[C@H](C)CCC=C(C)C T27155 [0,1,0,0,0,0|2,0,0]=3 5 B9R0.7 CC(=O)OC[C@H](N)C(O)=O T4722 [0,1,0,0,0,0|2,0,1]=4 6 B9R0.7 CC(=O)OC[C@H](N)C(O)=O T8095 [0,1,0,0,0,0|2,0,1]=4 7 B9R0.7 C[S+](C)CCC(N)C(O)=O T7908 [0,1,0,0,0,0|3,0,0]=4 8 B9R0.7 C[S+](C)CC[C@H](N)C(O)=O T19919 [0,1,0,0,0,0|3,0,0]=4 9 B9R0.53 CC(C)CC(O)CC(C)C T20384 [0,1,0,0,0,0|2,0,1]=4 10 B9R0.56 CC(=O)OCC[N+](C)(C)C T1221 [0,1,0,0,0,0|1,0,0]=2 11 B9R0.56 CC(=O)OCC[N+](C)(C)C T20344 [0,1,0,0,0,0|1,0,0]=2 12 B9R0.56 CC(=O)OCC[N+](C)(C)C T20522 [0,1,0,0,0,0|1,0,0]=2 13 B9R0.56 CC(=O)OCC[N+](C)(C)C T6751 [0,1,0,0,0,0|1,0,0]=2 14 B9R0.56 CC(N)CCCC(C)(C)O T0045 [0,1,0,0,0,0|2,0,1]=4 15 B9R0.56 C[N+](C)(C)CCCC(O)=O T4702 [0,1,0,0,0,0|3,0,0]=4 16 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,0,0,1,0,0|1,0,0]=2 17 B7R0.6 CC(=O)CCC(O)=O T5551 [0,0,0,0,1,0|2,0,1]=4 18 B7R0.6 CC(C)CCC(O)=O T19138 [0,0,0,0,1,0|1,0,0]=2 19 B9R0.55 CC(=O)OCCCC(O)=O T23605 [0,0,0,0,0,1|2,0,1]=4 20 B6R0.4 CC(C)CCC=O T20931 [2,0,0,0,0,0|0,0,0]=2 21 B6R0.4 CCOCC(O)=O T37501 [2,0,0,0,0,0|2,0,0]=4 22 B6R0.4 COCCC(O)=O T20899 [2,0,0,0,0,0|2,0,0]=4 23 B6R0.4 CSCCC(O)=O T5285 [2,0,0,0,0,0|2,0,0]=4 24 B6R0.4 NCCCC(O)=O T0508 [2,0,0,0,0,0|2,0,0]=4 25 B6R0.6 CCC/C=C/C=O T8099 [2,0,0,0,0,0|1,0,1]=4 26 B8R0.5 CCCC(C)OC(N)=O T32052 [1,1,0,0,0,0|1,0,0]=3 27 B8R0.7 CC(=O)NCCCCN T7508 [1,1,0,0,0,0|1,0,0]=3 28 B8R0.7 CCCCCCC(C)=O TN6693 [1,1,0,0,0,0|1,0,0]=3 29 B8R0.7 NCCCCCC(O)=O T0881 [1,1,0,0,0,0|2,0,0]=4 30 B8R0.8 CCCCC(C)C(O)=O T8080 [1,1,0,0,0,0|2,0,0]=4 31 B8R0.8 CCCCC(O)C(O)=O T5224 [1,1,0,0,0,0|2,0,0]=4 32 B8R0.8 CCCC[C@H](N)C(O)=O T4765 [1,1,0,0,0,0|2,0,0]=4 33 B8R0.9 COC(C)COC(C)=O T20988 [1,1,0,0,0,0|1,0,0]=3 34 B8R0.23 CC(C)C(N)CC(O)=O T5569 [0,1,0,0,1,0|1,0,0]=3 35 B8R0.23 CC(C)CC(=O)C(O)=O T5071 [0,1,0,0,1,0|1,0,1]=4 36 B8R0.23 CC(C)CC(N)C(O)=O T4772 [0,1,0,0,1,0|1,0,0]=3 37 B8R0.23 CC(C)C[C@@H](O)C(O)=O T19539 [0,1,0,0,1,0|1,0,0]=3 38 B8R0.23 CC(C)C[C@H](C(O)=O)N T9299 [0,1,0,0,1,0|1,0,0]=3 39 B8R0.23 CC(C)C[C@H](N)C(O)=O T3O2749 [0,1,0,0,1,0|1,0,0]=3 40 B8R0.23 CC(C)C[C@H](N)[13C](O)=O T32811 [0,1,0,0,1,0|1,0,0]=3 41 B8R0.23 CC(C)C[C@H](O)C(O)=O T5294 [0,1,0,0,1,0|1,0,0]=3 42 B8R0.23 CN(C)CC(N)C(O)=O T25128 [0,1,0,0,1,0|2,0,0]=4 43 B8R0.29 CC(C)(O)CCC([O-])=O T29058 [0,1,0,0,1,0|1,0,0]=3 44 B10R0.98 CN(C)CCOC(=O)C(C)=C T31739 [0,1,0,0,0,1|2,0,0]=4 45 B10R0.3 CC(CCC=C(C)C)CC=O T8061 [0,2,0,0,0,0|2,0,0]=4 46 B10R0.3 CC(CCO)CCC=C(C)C T3240 [0,2,0,0,0,0|2,0,0]=4 47 B10R0.3 CCCC(=O)OCCC(C)C TN6702 [0,2,0,0,0,0|0,0,0]=2 48 B10R0.3 C[C@@H](CCC=C(C)C)CC=O T8013 [0,2,0,0,0,0|2,0,0]=4 49 B10R0.3 C[C@@H](CCO)CCC=C(C)C T8266 [0,2,0,0,0,0|2,0,0]=4 50 B10R0.3 C[C@H](CCC=C(C)C)CC=O T13449 [0,2,0,0,0,0|2,0,0]=4 51 B10R0.3 C[C@H](CCO)CCC=C(C)C TN4931 [0,2,0,0,0,0|2,0,0]=4 52 B10R0.31 CC(C[N+](C)(C)C)OC(C)=O T1682 [0,2,0,0,0,0|1,0,0]=3 53 B10R0.31 CC(C[N+](C)(C)C)OC(N)=O T3126 [0,2,0,0,0,0|2,0,0]=4 54 B10R0.70 CC(C)C[C@@H](CN)CC(O)=O T8923 [0,2,0,0,0,0|2,0,0]=4 55 B8R1.1 CCC1CCC(=O)O1 T8098 [1,0,0,1,0,0|2,0,0]=4 56 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [1,0,0,1,0,0|2,0,0]=4 57 B8R1.4 CC1CCN=C(N)C1 T21700 [1,0,0,1,0,0|2,0,0]=4 58 B8R1.4 CC1CCOC(C)O1 T21290 [1,0,0,1,0,0|0,0,2]=4 59 B8R1.22 O=C1CCCCCN1 T20386 [1,0,0,1,0,0|1,0,0]=3 60 B8R1.22 O=C1NCCCCC1 T20195 [1,0,0,1,0,0|1,0,0]=3 61 B8R1.22 O=C1NCCCCC1 T32363 [1,0,0,1,0,0|1,0,0]=3 62 B8R1.51 CC1(C)COC(N)=N1 T35183 [0,0,0,1,1,0|2,0,0]=4 63 B10R1.13 CC(C)C1CC=C(C)C=C1 TN6990 [0,1,0,1,0,0|2,0,0]=4 64 B10R1.13 CC(C)[C@H]1CC=C(C)C=C1 T8289 [0,1,0,1,0,0|2,0,0]=4 65 B10R1.329 CC1=CC(=O)CC(C)(C)C1 T5671 [0,1,0,1,0,0|1,0,1]=4 66 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,2,0|1,0,0]=3 67 B6R0.2 CC(C)CC(O)=O T5609 [0,0,0,0,2,0|1,0,0]=3 68 B6R0.2 CC(C)OC([S-])=S T20111 [0,0,0,0,2,0|1,1,0]=4 69 B6R0.2 CC(CC(O)=O)N TN6756 [0,0,0,0,2,0|2,0,0]=4 70 B6R0.2 CC(O)CC(O)=O T4947 [0,0,0,0,2,0|2,0,0]=4 71 B6R0.2 CN(C)CC(O)=O T4120 [0,0,0,0,2,0|2,0,0]=4 72 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,0,0,0,2,0|2,0,0]=4 73 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,0,0,0,2,0|2,0,0]=4