0 B8R1.22 O=C1CCCCCN1 T20386 [1,0,0,0,0,0|1,0,1]=3 1 B8R1.22 O=C1NCCCCC1 T20195 [1,0,0,0,0,0|1,0,1]=3 2 B8R1.22 O=C1NCCCCC1 T32363 [1,0,0,0,0,0|1,0,1]=3 3 B8R0.5 CCCC(C)OC(N)=O T32052 [0,0,1,0,0,0|2,0,1]=4 4 B8R0.5 CCOC(=O)CC(C)=O T15254 [0,0,1,0,0,0|2,0,0]=3 5 B8R0.5 CCOC(=O)CC(O)=O T4773 [0,0,1,0,0,0|3,0,0]=4 6 B8R0.5 CCOC(=O)CC([O-])=O T22328 [0,0,1,0,0,0|3,0,0]=4 7 B8R0.7 CCCCCCC(C)=O TN6693 [0,0,1,0,0,0|2,0,1]=4 8 B8R0.7 NCCCCCC(O)=O T0881 [0,0,1,0,0,0|1,0,1]=3 9 B8R0.7 NCCOCCC(O)=O T14222 [0,0,1,0,0,0|2,0,1]=4 10 B8R0.7 OC(=O)CCOCC#C T16583 [0,0,1,0,0,0|2,0,1]=4 11 B8R0.7 OC(=O)CCOCCBr T14783 [0,0,1,0,0,0|2,0,1]=4 12 B8R0.7 OCCOCCC(O)=O T15510 [0,0,1,0,0,0|1,0,2]=4 13 B8R0.19 CCC(C)CC(=O)CC TN3128 [0,0,1,0,0,0|2,0,1]=4 14 B8R0.19 COC(=O)CC(=O)OC T5695 [0,0,1,0,0,0|3,0,0]=4 15 B10R2.71 O=C1CC2CCC(C1)N2 T1702 [0,0,0,1,0,0|2,0,1]=4 16 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,0,0,0,1,0|2,0,0]=3 17 B8R1.5 CC1CCCCC1=O T36789 [0,0,0,0,1,0|1,0,1]=3 18 B8R1.5 NC1CCCNC1=O T13495 [0,0,0,0,1,0|2,0,1]=4 19 B7R0.3 COC(=O)CCCN T22364 [1,0,1,0,0,0|1,0,1]=4 20 B7R0.2 COC(=O)CC(C)=O T4851 [1,0,1,0,0,0|2,0,0]=4 21 B7R0.4 NCCCCC(O)=O T5089 [1,0,1,0,0,0|1,0,0]=3 22 B7R0.4 OC(=O)COCCBr T14786 [1,0,1,0,0,0|2,0,0]=4 23 B9R0.6 CCOC(=O)C(Cl)C(C)=O T26408 [0,1,1,0,0,0|2,0,0]=4 24 B9R0.2 CCCCCCCC(O)=O T3946 [0,1,1,0,0,0|1,0,1]=4 25 B9R0.2 CNCCOCCC(O)=O T16047 [0,1,1,0,0,0|2,0,0]=4 26 B9R0.2 COCCOCCC(O)=O T15841 [0,1,1,0,0,0|2,0,0]=4 27 B9R0.2 NOCCCCCC(O)=O T18489 [0,1,1,0,0,0|0,0,2]=4 28 B9R0.2 OC(=O)CCCCCC#C T17345 [0,1,1,0,0,0|1,0,1]=4 29 B9R0.47 CCCCCC(C)C(O)=O T8008 [0,1,1,0,0,0|1,0,1]=4 30 B9R0.47 NCCCCC(N)C(O)=O T19290 [0,1,1,0,0,0|1,0,1]=4 31 B9R0.47 NCCCC[C@@H](N)C(O)=O T21054 [0,1,1,0,0,0|1,0,1]=4 32 B9R0.47 NCCCC[C@@H](N)C(O)=O T33065 [0,1,1,0,0,0|1,0,1]=4 33 B9R0.47 NCCCC[C@H](N)C(O)=O T21053 [0,1,1,0,0,0|1,0,1]=4 34 B9R0.47 NCCCC[C@H](N)C(O)=O T21055 [0,1,1,0,0,0|1,0,1]=4 35 B9R0.47 NCCCC[C@H](N)C(O)=O T2A2498 [0,1,1,0,0,0|1,0,1]=4 36 B9R0.47 NCCCC[C@H](N)C(O)=O T2A2498L2 [0,1,1,0,0,0|1,0,1]=4 37 B9R0.47 NCCCC[C@H](N)C(O)=O T32815 [0,1,1,0,0,0|1,0,1]=4 38 B9R0.47 NCCCC[C@H](N)C(O)=O T32819 [0,1,1,0,0,0|1,0,1]=4 39 B9R0.47 NCCCC[C@H](N)C(O)=O T33047 [0,1,1,0,0,0|1,0,1]=4 40 B9R0.47 NCCCC[C@H](N)C(O)=O T33050 [0,1,1,0,0,0|1,0,1]=4 41 B9R0.47 NCCCC[C@H](N)C(O)=O T33051 [0,1,1,0,0,0|1,0,1]=4 42 B9R0.47 NCCCC[C@H](N)C(O)=O T33054 [0,1,1,0,0,0|1,0,1]=4 43 B9R0.47 NCCCC[C@H](N)C(O)=O T33056 [0,1,1,0,0,0|1,0,1]=4 44 B9R0.47 NCCCC[C@H](N)C(O)=O T33057 [0,1,1,0,0,0|1,0,1]=4 45 B9R0.47 NCCCC[C@H](N)C(O)=O T33060 [0,1,1,0,0,0|1,0,1]=4 46 B9R0.47 NCCCC[C@H](N)C(O)=O T33061 [0,1,1,0,0,0|1,0,1]=4 47 B9R0.47 NCCCC[C@H](N)C(O)=O T33063 [0,1,1,0,0,0|1,0,1]=4 48 B9R0.47 NCCCC[C@H](N)C(O)=O T33089 [0,1,1,0,0,0|1,0,1]=4 49 B9R0.47 NCCCC[C@H](N)C(O)=O T8071 [0,1,1,0,0,0|1,0,1]=4 50 B9R0.47 NCCCC[C@H]([NH3+])C(O)=O T2A2498L [0,1,1,0,0,0|1,0,1]=4 51 B9R0.47 N[C@@H](CCCCN)C(O)=O T24153 [0,1,1,0,0,0|1,0,1]=4 52 B9R0.47 N[C@@H](CCCCN)C(O)=O T2A2498L3 [0,1,1,0,0,0|1,0,1]=4 53 B9R0.47 N[C@@H](CCSC=C)C(O)=O T35061 [0,1,1,0,0,0|2,0,0]=4 54 B9R0.47 N[C@@H](CCSN=O)C(O)=O T26199 [0,1,1,0,0,0|2,0,0]=4 55 B9R0.47 OC(=O)[C@@H](N)CSCC=C T2772 [0,1,1,0,0,0|2,0,0]=4 56 B9R0.55 CC(=O)NCCCC(O)=O T4728 [0,1,1,0,0,0|1,0,0]=3 57 B9R0.55 CC(=O)OCCCC(O)=O T23605 [0,1,1,0,0,0|1,0,0]=3 58 B9R0.55 NC(=N)NCCCC(O)=O T4927 [0,1,1,0,0,0|2,0,0]=4 59 B9R0.55 OC(=O)C/C=C/CC(O)=O T5246 [0,1,1,0,0,0|0,0,2]=4 60 B9R0.55 OC(=O)CCCCC(O)=O T2228 [0,1,1,0,0,0|0,0,0]=2 61 B9R0.55 OC(=O)CCCCC(O)=O T7146 [0,1,1,0,0,0|0,0,0]=2 62 B9R1.69 CC1CNC(=O)NC1=O T0532 [0,1,0,0,1,0|2,0,0]=4 63 B9R1.6 OC(=O)C1CCCCC1 T5563 [0,0,1,1,0,0|1,0,1]=4 64 B9R1.6 OC(=O)C1CCCCN1 T4819 [0,0,1,1,0,0|1,0,1]=4 65 B9R1.6 OC(=O)[C@@H]1CCCCN1 T4762 [0,0,1,1,0,0|1,0,1]=4 66 B9R1.6 OC(=O)[C@H]1CCCCN1 T13634 [0,0,1,1,0,0|1,0,1]=4 67 B9R1.6 OC(=O)[C@H]1CCCNC1 T20114 [0,0,1,1,0,0|2,0,0]=4 68 B9R1.6 OC([C@@H]1CCCNC1)=O T22482 [0,0,1,1,0,0|2,0,0]=4 69 B11R2.66 O=C1CN2C(CCC2=O)N1 T27178 [0,0,0,1,0,1|2,0,0]=4 70 B11R2.67 O=C1CCC2CCC(=O)N12 T16783 [0,0,0,1,0,1|1,0,0]=3 71 B7R0.5 CCCC(=O)C(O)=O T13484 [0,0,1,0,1,0|1,0,0]=3 72 B7R0.5 CCOC(=O)C(C)=O T8030 [0,0,1,0,1,0|1,0,0]=3 73 B7R0.10 CCC(O)C(=O)CC T20376 [0,0,1,0,1,0|0,0,2]=4 74 B7R1.3 O=C1CCCCO1 T4821 [1,0,0,0,1,0|0,0,0]=2 75 B7R1.3 O=C1NCCC=C1 TN3081 [1,0,0,0,1,0|1,0,1]=4 76 B7R1.3 O=C1OCCCO1 T21150 [1,0,0,0,1,0|1,0,0]=3 77 B7R1.2 CC1=CCC(=O)O1 T7995 [0,0,0,0,2,0|1,0,1]=4 78 B7R1.2 O=C1CCC(=O)O1 T18723 [0,0,0,0,2,0|0,0,0]=2 79 B7R1.4 C=C1CCOC1=O T5320 [0,0,0,0,2,0|2,0,0]=4 80 B7R1.4 CN1CCCC1=O T5851 [0,0,0,0,2,0|2,0,0]=4