0 B9R0.55 CC(=O)NCCCC(O)=O T4728 [0,0,0,0,0,0|2,0,0]=2 1 B9R0.55 CC(=O)OCCCC(O)=O T23605 [0,0,0,0,0,0|2,0,0]=2 2 B9R0.55 NC(=N)NCCCC(O)=O T4927 [0,0,0,0,0,0|3,0,0]=3 3 B9R0.55 NC(=O)CCCNC(N)=N T34878 [0,0,0,0,0,0|4,0,0]=4 4 B9R0.55 OC(=O)/C=C/C=C/C(O)=O T7154 [0,0,0,0,0,0|0,0,4]=4 5 B9R0.55 OC(=O)/C=C/C=C\C(O)=O T5588 [0,0,0,0,0,0|0,0,4]=4 6 B9R0.55 OC(=O)C/C=C/CC(O)=O T5246 [0,0,0,0,0,0|0,0,2]=2 7 B9R0.55 OC(=O)CCCCC(O)=O T2228 [0,0,0,0,0,0|0,0,0]=0 8 B9R0.55 OC(=O)CCCCC(O)=O T7146 [0,0,0,0,0,0|0,0,0]=0 9 B8R0.7 CCCCCCC(C)=O TN6693 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.7 NCCCCCC(O)=O T0881 [1,0,0,0,0,0|1,0,1]=3 11 B8R0.7 NCCOCCC(O)=O T14222 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.7 OC(=O)CCOCC#C T16583 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.7 OC(=O)CCOCCBr T14783 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.7 OCCOCCC(O)=O T15510 [1,0,0,0,0,0|1,0,1]=3 15 B10R0.55 COC(=O)CCCCC(O)=O T33475 [0,1,0,0,0,0|0,0,0]=1 16 B10R0.96 CC(=O)CC(=O)CCC(O)=O T8273 [0,1,0,0,0,0|1,0,1]=3 17 B10R0.96 CC(CCC(O)=O)CC(O)=O T5253 [0,1,0,0,0,0|0,0,0]=1 18 B10R0.98 NC(CCCC(O)=O)C(O)=O T4705 [0,1,0,0,0,0|0,0,0]=1 19 B10R0.98 NC(CSCC(O)=O)C(O)=O T13440 [0,1,0,0,0,0|1,0,0]=2 20 B10R0.98 N[C@@H](CSCC(O)=O)C(O)=O T20124 [0,1,0,0,0,0|1,0,0]=2 21 B10R0.98 N[C@@H](CSCC(O)=O)C(O)=O T3612 [0,1,0,0,0,0|1,0,0]=2 22 B10R0.98 OC(=O)CCCC(=O)C(O)=O T4921 [0,1,0,0,0,0|0,0,1]=2 23 B10R0.98 OC(CCCC(O)=O)C(O)=O T19102 [0,1,0,0,0,0|0,0,0]=1 24 B10R1.113 CC1=N[C@@H](CCN1)C(O)=O T4038 [0,0,0,1,0,0|3,0,0]=4 25 B10R1.128 C[N+]1(CCC[C@H]1C(=O)O)C T3251 [0,0,0,1,0,0|3,0,0]=4 26 B8R0.28 CC(=O)NCCC(O)=O T1373 [0,0,0,0,1,0|2,0,0]=3 27 B8R0.28 NC(=N)NCCC(O)=O T7535 [0,0,0,0,1,0|3,0,0]=4 28 B8R0.28 NC(=O)NCCC(O)=O T4919 [0,0,0,0,1,0|2,0,0]=3 29 B8R0.28 OC(=O)CCCC(O)=O T4794 [0,0,0,0,1,0|0,0,0]=1 30 B8R0.28 OC(=O)CSCC(O)=O T19746 [0,0,0,0,1,0|1,0,0]=2 31 B10R0.97 OC(=O)CCCCCC(O)=O T4795 [0,0,0,0,0,1|0,0,0]=1 32 B10R0.97 OC(=O)CCOCCC(O)=O T14626 [0,0,0,0,0,1|0,0,0]=1 33 B7R0.4 NCCCCC(O)=O T5089 [2,0,0,0,0,0|1,0,0]=3 34 B7R0.4 OC(=O)COCCBr T14786 [2,0,0,0,0,0|2,0,0]=4 35 B9R0.2 CCCCCCCC(O)=O T3946 [1,1,0,0,0,0|1,0,1]=4 36 B9R0.2 CNCCOCCC(O)=O T16047 [1,1,0,0,0,0|2,0,0]=4 37 B9R0.2 COCCOCCC(O)=O T15841 [1,1,0,0,0,0|1,0,1]=4 38 B9R0.2 NOCCCCCC(O)=O T18489 [1,1,0,0,0,0|0,0,1]=3 39 B9R0.2 OC(=O)CCCCCC#C T17345 [1,1,0,0,0,0|1,0,1]=4 40 B9R0.4 NCCC[C@@H](N)CC(O)=O T29260 [1,1,0,0,0,0|1,0,1]=4 41 B9R0.46 COC(=O)CCOCCO T15511 [1,1,0,0,0,0|1,0,1]=4 42 B9R0.47 CCCCCC(C)C(O)=O T8008 [1,1,0,0,0,0|1,0,1]=4 43 B9R0.47 NCCCCC(N)C(O)=O T19290 [1,1,0,0,0,0|1,0,1]=4 44 B9R0.47 NCCCC[C@@H](N)C(O)=O T21054 [1,1,0,0,0,0|1,0,1]=4 45 B9R0.47 NCCCC[C@@H](N)C(O)=O T33065 [1,1,0,0,0,0|1,0,1]=4 46 B9R0.47 NCCCC[C@H](N)C(O)=O T21053 [1,1,0,0,0,0|1,0,1]=4 47 B9R0.47 NCCCC[C@H](N)C(O)=O T21055 [1,1,0,0,0,0|1,0,1]=4 48 B9R0.47 NCCCC[C@H](N)C(O)=O T2A2498 [1,1,0,0,0,0|1,0,1]=4 49 B9R0.47 NCCCC[C@H](N)C(O)=O T2A2498L2 [1,1,0,0,0,0|1,0,1]=4 50 B9R0.47 NCCCC[C@H](N)C(O)=O T32815 [1,1,0,0,0,0|1,0,1]=4 51 B9R0.47 NCCCC[C@H](N)C(O)=O T32819 [1,1,0,0,0,0|1,0,1]=4 52 B9R0.47 NCCCC[C@H](N)C(O)=O T33047 [1,1,0,0,0,0|1,0,1]=4 53 B9R0.47 NCCCC[C@H](N)C(O)=O T33050 [1,1,0,0,0,0|1,0,1]=4 54 B9R0.47 NCCCC[C@H](N)C(O)=O T33051 [1,1,0,0,0,0|1,0,1]=4 55 B9R0.47 NCCCC[C@H](N)C(O)=O T33054 [1,1,0,0,0,0|1,0,1]=4 56 B9R0.47 NCCCC[C@H](N)C(O)=O T33056 [1,1,0,0,0,0|1,0,1]=4 57 B9R0.47 NCCCC[C@H](N)C(O)=O T33057 [1,1,0,0,0,0|1,0,1]=4 58 B9R0.47 NCCCC[C@H](N)C(O)=O T33060 [1,1,0,0,0,0|1,0,1]=4 59 B9R0.47 NCCCC[C@H](N)C(O)=O T33061 [1,1,0,0,0,0|1,0,1]=4 60 B9R0.47 NCCCC[C@H](N)C(O)=O T33063 [1,1,0,0,0,0|1,0,1]=4 61 B9R0.47 NCCCC[C@H](N)C(O)=O T33089 [1,1,0,0,0,0|1,0,1]=4 62 B9R0.47 NCCCC[C@H](N)C(O)=O T8071 [1,1,0,0,0,0|1,0,1]=4 63 B9R0.47 NCCCC[C@H]([NH3+])C(O)=O T2A2498L [1,1,0,0,0,0|1,0,1]=4 64 B9R0.47 N[C@@H](CCCCN)C(O)=O T24153 [1,1,0,0,0,0|1,0,1]=4 65 B9R0.47 N[C@@H](CCCCN)C(O)=O T2A2498L3 [1,1,0,0,0,0|1,0,1]=4 66 B9R0.47 N[C@@H](CCSC=C)C(O)=O T35061 [1,1,0,0,0,0|2,0,0]=4 67 B9R0.47 N[C@@H](CCSN=O)C(O)=O T26199 [1,1,0,0,0,0|2,0,0]=4 68 B9R0.47 OC(=O)[C@@H](N)CSCC=C T2772 [1,1,0,0,0,0|2,0,0]=4 69 B9R0.7 C(=O)([C@@H](N)CCC(=O)N)O T0326L [0,1,0,0,1,0|1,0,0]=3 70 B9R0.7 CC(=O)OC[C@H](N)C(O)=O T4722 [0,1,0,0,1,0|2,0,0]=4 71 B9R0.7 CC(=O)OC[C@H](N)C(O)=O T8095 [0,1,0,0,1,0|2,0,0]=4 72 B9R0.7 CC(CCC(O)=O)C(O)=O T5063 [0,1,0,0,1,0|0,0,0]=2 73 B9R0.7 CC(CCC(O)=O)C(O)=O T5260 [0,1,0,0,1,0|0,0,0]=2 74 B9R0.7 CS(=O)CCC(N)C(O)=O T19418 [0,1,0,0,1,0|2,0,0]=4 75 B9R0.7 CS(=O)CC[C@@H](N)C(O)=O T19265 [0,1,0,0,1,0|2,0,0]=4 76 B9R0.7 CS(=O)CC[C@H](N)C(O)=O T19397 [0,1,0,0,1,0|2,0,0]=4 77 B9R0.7 NC(CCC(N)=O)C(O)=O T0326 [0,1,0,0,1,0|1,0,0]=3 78 B9R0.7 NC(CCC(O)=O)C([O-])=O T20365 [0,1,0,0,1,0|0,0,1]=3 79 B9R0.7 NC(CCC(O)=O)C([O-])=O T30691 [0,1,0,0,1,0|0,0,1]=3 80 B9R0.7 NC(CCC(O)=O)C([O-])=O T35369 [0,1,0,0,1,0|0,0,1]=3 81 B9R0.7 NC(CCC([O-])=O)C([O-])=O T31941 [0,1,0,0,1,0|0,0,2]=4 82 B9R0.7 NC(CC[C@H](N)C(O)=O)=O T34105 [0,1,0,0,1,0|1,0,0]=3 83 B9R0.7 N[C@@H](CCC(N)=O)C(N)=O T25454 [0,1,0,0,1,0|2,0,0]=4 84 B9R0.7 N[C@@H](CCC(O)=O)C(O)=O T24594 [0,1,0,0,1,0|0,0,0]=2 85 B9R0.7 N[C@@H](CCC(O)=O)C(O)=O T2A2497 [0,1,0,0,1,0|0,0,0]=2 86 B9R0.7 N[C@@H](CCC(O)=O)C(O)=O T31266 [0,1,0,0,1,0|0,0,0]=2 87 B9R0.7 N[C@@H](CCC(O)=O)C(O)=O T34937 [0,1,0,0,1,0|0,0,0]=2 88 B9R0.7 N[C@@H](CCC(O)=O)C([O-])=O T6871 [0,1,0,0,1,0|0,0,1]=3 89 B9R0.7 N[C@@H](CC[14C](O)=O)C(O)=O T32734 [0,1,0,0,1,0|0,0,0]=2 90 B9R0.7 N[C@@H](CNC(N)=O)C(O)=O T20121 [0,1,0,0,1,0|2,0,0]=4 91 B9R0.7 N[C@H](CCC(N)=O)C(O)=O T6468 [0,1,0,0,1,0|1,0,0]=3 92 B9R0.7 N[C@H](CCC(O)=O)C(O)=O T10935 [0,1,0,0,1,0|0,0,0]=2 93 B9R0.7 N[C@H](CCS(C)=O)C(O)=O T19264 [0,1,0,0,1,0|2,0,0]=4 94 B9R0.7 OC(=O)CCC(=O)C(O)=O T21024 [0,1,0,0,1,0|0,0,1]=3 95 B9R0.7 OC(=O)CCC(=O)C(O)=O T5980 [0,1,0,0,1,0|0,0,1]=3 96 B9R0.7 OC(=O)CCC(=O)C([O-])=O T4920 [0,1,0,0,1,0|0,0,2]=4 97 B9R0.7 OC(=O)CNC(=O)C(O)=O T21634 [0,1,0,0,1,0|1,0,1]=4 98 B9R0.7 OC(CCC([O-])=O)C([O-])=O T21665 [0,1,0,0,1,0|0,0,2]=4 99 B9R0.7 O[C@@H](CCC(O)=O)C(O)=O T13749 [0,1,0,0,1,0|0,0,0]=2 100 B9R0.7 O[C@@H](CCC([O-])=O)C([O-])=O T13748 [0,1,0,0,1,0|0,0,2]=4 101 B9R0.7 O[C@H](CCC([O-])=O)C([O-])=O T6820 [0,1,0,0,1,0|0,0,2]=4 102 B9R0.53 CC(CC(O)=O)CC(O)=O T4766 [0,1,0,0,1,0|0,0,0]=2 103 B9R0.53 OC(=O)CC(=O)CC(O)=O T5614 [0,1,0,0,1,0|0,0,1]=3 104 B9R0.53 OC(CC(O)=O)CC(O)=O TQ0024 [0,1,0,0,1,0|0,0,0]=2 105 B9R0.56 OC(=O)CNCP(O)(O)=O T19857 [0,1,0,0,1,0|2,0,0]=4 106 B9R0.56 OC(=O)CNCP(O)([O-])=O T20547 [0,1,0,0,1,0|2,0,0]=4 107 B11R0.29 C(=O)([C@@H](N)CCCNC(=N)N)O T0670 [0,1,0,0,0,1|2,0,0]=4 108 B11R0.29 CC(=N)NCCC[C@H](N)C(O)=O T11806 [0,1,0,0,0,1|2,0,0]=4 109 B11R0.29 NC(=N)NCCC[C@H](O)C(O)=O T19197 [0,1,0,0,0,1|2,0,0]=4 110 B11R0.29 NC(CCCN=C(N)N)C(O)=O T19288 [0,1,0,0,0,1|2,0,0]=4 111 B11R0.29 NC(CCCNC(N)=O)C(O)=O T2931 [0,1,0,0,0,1|1,0,0]=3 112 B11R0.29 N[C@@H](CCCNC(N)=N)C(O)=O T20262 [0,1,0,0,0,1|2,0,0]=4 113 B11R0.29 N[C@@H](CCCNC(N)=N)C(O)=O T30125 [0,1,0,0,0,1|2,0,0]=4 114 B11R0.29 N[C@@H](CCCNC(N)=N)C(O)=O T3S0364 [0,1,0,0,0,1|2,0,0]=4 115 B11R0.29 N[C@@H](CCCNC(N)=O)C(O)=O T20200 [0,1,0,0,0,1|1,0,0]=3 116 B11R0.29 N[C@@H](CCCNC(N)=O)C(O)=O T4813 [0,1,0,0,0,1|1,0,0]=3 117 B11R0.29 N[C@@H](CSCCB(O)O)C(O)=O T6779 [0,1,0,0,0,1|1,0,1]=4 118 B11R0.29 O=C(O)[C@@H](N)CCCCB(O)O T26516 [0,1,0,0,0,1|1,0,1]=4 119 B11R0.199 OP(O)(=O)CCCCP(O)(O)=O T14837 [0,2,0,0,0,0|2,0,0]=4 120 B11R0.318 C(C[C@H](C(=O)O)N)CP(=O)(O)O T10930 [0,2,0,0,0,0|1,0,0]=3 121 B11R0.318 NC(CCCP(O)(O)=O)C(O)=O T22733 [0,2,0,0,0,0|1,0,0]=3 122 B11R0.318 NC(CCCP(O)([O-])=O)C(O)=O T22732 [0,2,0,0,0,0|1,0,0]=3 123 B11R0.318 OP(O)(CCC[C@H](C(O)=O)N)=O T22909 [0,2,0,0,0,0|1,0,0]=3 124 B11R0.106 NC(CCCCC(N)=NO)=NO T4180 [0,2,0,0,0,0|2,0,0]=4 125 B11R0.109 N=C(NO)NCC[C@H](N)C(O)=O T9096 [0,2,0,0,0,0|2,0,0]=4 126 B11R0.109 N[C@@H](CCNC(=N)NO)C(O)=O T12240 [0,2,0,0,0,0|2,0,0]=4 127 B11R0.150 NC(=O)C(Br)CCC(Br)C(N)=O T31218 [0,2,0,0,0,0|2,0,0]=4 128 B11R0.150 N[C@@H](CNC(=O)C(O)=O)C(O)=O TL0001 [0,2,0,0,0,0|1,0,1]=4 129 B9R1.6 OC(=O)C1CCCCC1 T5563 [1,0,0,1,0,0|1,0,1]=4 130 B9R1.6 OC(=O)C1CCCCN1 T4819 [1,0,0,1,0,0|1,0,1]=4 131 B9R1.6 OC(=O)[C@@H]1CCCCN1 T4762 [1,0,0,1,0,0|1,0,1]=4 132 B9R1.6 OC(=O)[C@H]1CCCCN1 T13634 [1,0,0,1,0,0|1,0,1]=4 133 B9R1.6 OC(=O)[C@H]1CCCNC1 T20114 [1,0,0,1,0,0|2,0,0]=4 134 B9R1.6 OC([C@@H]1CCCNC1)=O T22482 [1,0,0,1,0,0|2,0,0]=4 135 B9R1.41 CN1CCC[C@H]1C(O)=O T40569 [1,0,0,1,0,0|2,0,0]=4 136 B9R1.41 NC1CCCC1C(O)=O T27023 [1,0,0,1,0,0|1,0,1]=4 137 B9R1.35 C(=O)([C@H]1NC(=O)CC1)O T0507 [0,0,0,1,1,0|1,0,0]=3 138 B9R1.35 O=C(O)C1CCC(N1)=O T9371 [0,0,0,1,1,0|1,0,0]=3 139 B9R1.35 OC(=O)[C@@H]1CCC(=O)N1 T31268 [0,0,0,1,1,0|1,0,0]=3 140 B9R1.35 OC(=O)[C@@H]1CSC(=O)N1 T5365 [0,0,0,1,1,0|2,0,0]=4 141 B9R1.35 OC(=O)[C@H]1CCC(=O)N1 T4814 [0,0,0,1,1,0|1,0,0]=3 142 B11R1.178 CC(=O)N1CSCC1C(O)=O T5914 [0,0,0,1,0,1|2,0,0]=4 143 B11R1.175 OC(=O)[C@H]1CN[C@@H](C1)C(O)=O T22918 [0,1,0,1,0,0|1,0,0]=3 144 B11R1.704 NC(C1CC1C(O)=O)C(O)=O T23864 [0,1,0,1,0,0|0,0,0]=2 145 B11R1.704 N[C@@H]([C@H]1C[C@@H]1C(O)=O)C(O)=O T22912 [0,1,0,1,0,0|0,0,0]=2 146 B11R1.704 [C@@H](N)(C(O)=O)[C@H]1C[C@H]1C(O)=O T22913 [0,1,0,1,0,0|0,0,0]=2 147 B7R0.6 CC(=O)CCC(O)=O T5551 [0,0,0,0,2,0|1,0,0]=3 148 B7R0.6 CC(=O)NCC(O)=O T4822 [0,0,0,0,2,0|2,0,0]=4 149 B7R0.6 OC(=O)/C=C/C(O)=O T2769 [0,0,0,0,2,0|0,0,2]=4 150 B7R0.6 OC(=O)/C=C/C(O)=O T3763 [0,0,0,0,2,0|0,0,2]=4 151 B7R0.6 OC(=O)/C=C\C(O)=O T4913 [0,0,0,0,2,0|0,0,2]=4 152 B7R0.6 OC(=O)CCC(O)=O T2719 [0,0,0,0,2,0|0,0,0]=2 153 B7R0.6 OC(=O)CC[N+]([O-])=O T3009 [0,0,0,0,2,0|1,0,1]=4 154 B7R0.6 [O-]C(=O)CCC([O-])=O T8073 [0,0,0,0,2,0|0,0,2]=4 155 B11R0.30 CC(=O)NCCCCCC(O)=O T0436 [0,0,0,0,0,2|1,0,0]=3 156 B11R0.30 OC(=O)CCCCCCC(O)=O T4734 [0,0,0,0,0,2|0,0,0]=2 157 B11R0.30 OC(=O)CNCCNCC(O)=O T21207 [0,0,0,0,0,2|0,0,0]=2 158 B11R0.30 OC(=O)COCCOCC(O)=O T14029 [0,0,0,0,0,2|0,0,0]=2