0 B8R0.9 NC(CCC(O)=O)C=C T0128 [0,0,0,0,0,0|0,0,0]=0 1 B8R0.9 NC(CCC(O)=O)C=C T0128L [0,0,0,0,0,0|0,0,0]=0 2 B8R0.9 NCC(=O)CCC(O)=O T14047 [0,0,0,0,0,0|2,0,2]=4 3 B8R0.9 NCC(=O)CCC(O)=O T1662 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.4 NCCCCC(O)=O T5089 [1,0,0,0,0,0|1,0,1]=3 5 B7R0.4 OC(=O)COCCBr T14786 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.6 CC(=O)CCC(O)=O T5551 [1,0,0,0,0,0|1,0,2]=4 7 B7R0.6 CC(C)CCC(O)=O T19138 [1,0,0,0,0,0|1,0,1]=3 8 B7R0.6 NC(=N)NCC(O)=O T4238 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.6 OC(=O)CCC(O)=O T2719 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.6 OC(=O)CC[N+]([O-])=O T3009 [1,0,0,0,0,0|3,0,0]=4 11 B9R0.7 C(=O)([C@@H](N)CCC(=O)N)O T0326L [0,1,0,0,0,0|2,0,0]=3 12 B9R0.7 CC(=O)OC[C@H](N)C(O)=O T4722 [0,1,0,0,0,0|3,0,0]=4 13 B9R0.7 CC(=O)OC[C@H](N)C(O)=O T8095 [0,1,0,0,0,0|3,0,0]=4 14 B9R0.7 CC(CCC(O)=O)C(O)=O T5063 [0,1,0,0,0,0|2,0,0]=3 15 B9R0.7 CC(CCC(O)=O)C(O)=O T5260 [0,1,0,0,0,0|2,0,0]=3 16 B9R0.7 CS(=O)CCC(N)C(O)=O T19418 [0,1,0,0,0,0|3,0,0]=4 17 B9R0.7 CS(=O)CC[C@@H](N)C(O)=O T19265 [0,1,0,0,0,0|3,0,0]=4 18 B9R0.7 CS(=O)CC[C@H](N)C(O)=O T19397 [0,1,0,0,0,0|3,0,0]=4 19 B9R0.7 NC(CCC(N)=O)C(O)=O T0326 [0,1,0,0,0,0|2,0,0]=3 20 B9R0.7 NC(CCC(O)=O)C([O-])=O T20365 [0,1,0,0,0,0|1,0,0]=2 21 B9R0.7 NC(CCC(O)=O)C([O-])=O T30691 [0,1,0,0,0,0|1,0,0]=2 22 B9R0.7 NC(CCC(O)=O)C([O-])=O T35369 [0,1,0,0,0,0|1,0,0]=2 23 B9R0.7 NC(CCC([O-])=O)C([O-])=O T31941 [0,1,0,0,0,0|1,0,1]=3 24 B9R0.7 NC(CC[C@H](N)C(O)=O)=O T34105 [0,1,0,0,0,0|2,0,0]=3 25 B9R0.7 N[C@@H](CCC(N)=O)C(N)=O T25454 [0,1,0,0,0,0|2,0,0]=3 26 B9R0.7 N[C@@H](CCC(O)=O)C(O)=O T24594 [0,1,0,0,0,0|1,0,0]=2 27 B9R0.7 N[C@@H](CCC(O)=O)C(O)=O T2A2497 [0,1,0,0,0,0|1,0,0]=2 28 B9R0.7 N[C@@H](CCC(O)=O)C(O)=O T31266 [0,1,0,0,0,0|1,0,0]=2 29 B9R0.7 N[C@@H](CCC(O)=O)C(O)=O T34937 [0,1,0,0,0,0|1,0,0]=2 30 B9R0.7 N[C@@H](CCC(O)=O)C([O-])=O T6871 [0,1,0,0,0,0|1,0,0]=2 31 B9R0.7 N[C@@H](CC[14C](O)=O)C(O)=O T32734 [0,1,0,0,0,0|1,0,0]=2 32 B9R0.7 N[C@@H](CNC(N)=O)C(O)=O T20121 [0,1,0,0,0,0|3,0,0]=4 33 B9R0.7 N[C@H](CCC(N)=O)C(O)=O T6468 [0,1,0,0,0,0|2,0,0]=3 34 B9R0.7 N[C@H](CCC(O)=O)C(O)=O T10935 [0,1,0,0,0,0|1,0,0]=2 35 B9R0.7 N[C@H](CCS(C)=O)C(O)=O T19264 [0,1,0,0,0,0|3,0,0]=4 36 B9R0.7 OC(=O)CCC(=O)C(O)=O T21024 [0,1,0,0,0,0|2,0,1]=4 37 B9R0.7 OC(=O)CCC(=O)C(O)=O T5980 [0,1,0,0,0,0|2,0,1]=4 38 B9R0.7 OC(=O)CCC(=O)C([O-])=O T4920 [0,1,0,0,0,0|2,0,1]=4 39 B9R0.7 OC(CCC([O-])=O)C([O-])=O T21665 [0,1,0,0,0,0|2,0,1]=4 40 B9R0.7 O[C@@H](CCC(O)=O)C(O)=O T13749 [0,1,0,0,0,0|2,0,0]=3 41 B9R0.7 O[C@@H](CCC([O-])=O)C([O-])=O T13748 [0,1,0,0,0,0|2,0,1]=4 42 B9R0.7 O[C@H](CCC([O-])=O)C([O-])=O T6820 [0,1,0,0,0,0|2,0,1]=4 43 B9R1.35 O[C@@H]1CN[C@@H](C1)C(O)=O T37512 [0,0,0,1,0,0|2,0,1]=4 44 B9R1.35 O[C@H]1CN[C@@H](C1)C(O)=O T2A2476 [0,0,0,1,0,0|2,0,1]=4 45 B9R1.35 O[C@H]1CN[C@H](C1)C(O)=O T4712 [0,0,0,1,0,0|2,0,1]=4 46 B7R0.2 CCC(C)CC(O)=O T19122 [0,0,0,0,1,0|1,0,2]=4 47 B7R0.2 CCC(O)CC(O)=O T19121 [0,0,0,0,1,0|1,0,2]=4 48 B7R0.2 NCC(O)CC(O)=O T0028 [0,0,0,0,1,0|2,0,1]=4 49 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [0,0,0,0,1,0|2,0,1]=4 50 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [0,0,0,0,1,0|2,0,1]=4 51 B6R0.4 CC(C)CCC=O T20931 [2,0,0,0,0,0|1,0,1]=4 52 B6R0.4 CCOCC(O)=O T37501 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.4 COCCC(O)=O T20899 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.4 CSCCC(O)=O T5285 [2,0,0,0,0,0|1,0,1]=4 55 B6R0.4 NC/C=C/C(O)=O T23414 [2,0,0,0,0,0|0,0,2]=4 56 B6R0.4 NCCCC(O)=O T0508 [2,0,0,0,0,0|0,0,0]=2 57 B6R0.4 OC(=O)CCC#C T0580 [2,0,0,0,0,0|0,0,2]=4 58 B6R0.4 OC(=O)CCC=C T8032 [2,0,0,0,0,0|0,0,0]=2 59 B6R0.4 OC(=O)CNC=O T4741 [2,0,0,0,0,0|2,0,0]=4 60 B8R0.7 NCCCCCC(O)=O T0881 [1,1,0,0,0,0|0,0,2]=4 61 B8R0.7 NCCOCCC(O)=O T14222 [1,1,0,0,0,0|1,0,1]=4 62 B8R0.7 OC(=O)CCOCC#C T16583 [1,1,0,0,0,0|0,0,2]=4 63 B8R0.7 OC(=O)CCOCCBr T14783 [1,1,0,0,0,0|1,0,1]=4 64 B8R0.7 OCCOCCC(O)=O T15510 [1,1,0,0,0,0|1,0,1]=4 65 B8R0.28 CC(=O)NCCC(O)=O T1373 [1,1,0,0,0,0|1,0,1]=4 66 B8R0.28 NC(=N)NCCC(O)=O T7535 [1,1,0,0,0,0|2,0,0]=4 67 B8R0.28 NC(=O)NCCC(O)=O T4919 [1,1,0,0,0,0|2,0,0]=4 68 B8R0.28 OC(=O)CCCC(O)=O T4794 [1,1,0,0,0,0|1,0,0]=3 69 B8R0.28 OC(=O)CSCC(O)=O T19746 [1,1,0,0,0,0|2,0,0]=4 70 B8R0.23 CC(C)C(N)CC(O)=O T5569 [1,1,0,0,0,0|1,0,1]=4 71 B8R0.23 CC(C)CC(N)C(O)=O T4772 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.23 CC(C)C[C@@H](O)C(O)=O T19539 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.23 CC(C)C[C@H](C(O)=O)N T9299 [1,1,0,0,0,0|1,0,1]=4 74 B8R0.23 CC(C)C[C@H](N)C(O)=O T3O2749 [1,1,0,0,0,0|1,0,1]=4 75 B8R0.23 CC(C)C[C@H](N)[13C](O)=O T32811 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.23 CC(C)C[C@H](O)C(O)=O T5294 [1,1,0,0,0,0|1,0,1]=4 77 B8R0.23 NC(CC(N)=O)C(O)=O TN3877 [1,1,0,0,0,0|1,0,1]=4 78 B8R0.23 N[C@@H](CC(Cl)Cl)C(O)=O T30135 [1,1,0,0,0,0|2,0,0]=4 79 B8R0.23 N[C@@H](CC(N)=O)C(O)=O T2O2774 [1,1,0,0,0,0|1,0,1]=4 80 B8R0.23 N[C@@H](CC(N)=O)C(O)=O T8392 [1,1,0,0,0,0|1,0,1]=4 81 B8R0.23 N[C@H](CC(N)=O)C(O)=O TN3748 [1,1,0,0,0,0|1,0,1]=4 82 B10R0.98 NC(CCCC(O)=O)C(O)=O T4705 [0,1,0,0,0,1|1,0,0]=3 83 B10R0.98 NC(CSCC(O)=O)C(O)=O T13440 [0,1,0,0,0,1|1,0,0]=3 84 B10R0.98 N[C@@H](CSCC(O)=O)C(O)=O T20124 [0,1,0,0,0,1|1,0,0]=3 85 B10R0.98 N[C@@H](CSCC(O)=O)C(O)=O T3612 [0,1,0,0,0,1|1,0,0]=3 86 B10R0.98 OC(CCCC(O)=O)C(O)=O T19102 [0,1,0,0,0,1|2,0,0]=4 87 B10R0.13 C[C@H](CC(O)=O)[C@H](N)C(O)=O T22485 [0,2,0,0,0,0|1,0,0]=3 88 B10R0.13 N[C@@H]([C@@H](F)CC(O)=O)C(O)=O T29398 [0,2,0,0,0,0|1,0,0]=3 89 B10R0.92 CP(O)(=O)CCC(N)C(O)=O T15391 [0,2,0,0,0,0|2,0,0]=4 90 B10R0.92 CP(O)(=O)CCC(N)C(O)=O T15391L [0,2,0,0,0,0|2,0,0]=4 91 B10R0.92 N[C@@H](CCP(O)(O)=O)C(O)=O T15692 [0,2,0,0,0,0|2,0,0]=4 92 B10R0.92 N[C@H](CCP(O)(O)=O)C(O)=O T22704 [0,2,0,0,0,0|2,0,0]=4 93 B10R0.92 O=C(O)C(N)CCP(O)(O)=O T19863 [0,2,0,0,0,0|2,0,0]=4 94 B10R0.92 [O-][P@](O)(CC[C@H](C(O)=O)N)=O T22731 [0,2,0,0,0,0|2,0,0]=4 95 B10R0.93 C[C@H](C[C@H](N)C(O)=O)C(O)=O T16963 [0,2,0,0,0,0|1,0,0]=3 96 B10R0.93 N[C@@H](C[C@@H](F)C(N)=O)C(O)=O T31824 [0,2,0,0,0,0|2,0,0]=4 97 B10R0.26 C/C=C/S(=O)C[C@H](N)C(O)=O T10025 [0,2,0,0,0,0|2,0,0]=4 98 B10R0.26 N[C@@H](CS(=O)CC=C)C(O)=O T5764 [0,2,0,0,0,0|2,0,0]=4 99 B10R0.96 CC(CCC(O)=O)CC(O)=O T5253 [0,2,0,0,0,0|1,0,1]=4 100 B8R1.1 COC1CCC(=O)N1 TN4855 [1,0,0,1,0,0|1,0,1]=4 101 B8R1.50 N[C@@H]1CCN(O)C1=O T12637 [1,0,0,1,0,0|2,0,0]=4 102 B8R1.50 N[C@H]1CCN(O)C1=O T23298 [1,0,0,1,0,0|2,0,0]=4 103 B8R1.7 OC(=O)[C@@H]1CCCN1 T2O2683 [1,0,0,1,0,0|1,0,1]=4 104 B8R1.7 OC(=O)[C@H]1CCCN1 T5302 [1,0,0,1,0,0|1,0,1]=4 105 B8R1.7 OC([C@H]1NCCC1)=O TN1593 [1,0,0,1,0,0|1,0,1]=4 106 B10R1.190 OC(=O)C(=O)CC1CC1=C T25572 [0,1,0,1,0,0|1,0,1]=4 107 B10R1.113 NC1CC(=CC=C1)C(O)=O T24080 [0,1,0,1,0,0|0,0,1]=3 108 B10R1.66 OC(=O)CCc1c[nH]cn1 T9494 [0,1,0,1,0,0|0,0,2]=4 109 B10R1.66 OC(=O)CCc1ccc[nH]1 T21185 [0,1,0,1,0,0|0,0,1]=3 110 B6R0.2 CC(C)CC(O)=O T5609 [1,0,0,0,1,0|1,0,1]=4 111 B6R0.2 CC(CC(O)=O)N TN6756 [1,0,0,0,1,0|0,0,1]=3 112 B6R0.2 CC(O)CC(O)=O T4947 [1,0,0,0,1,0|1,0,1]=4 113 B6R0.2 C[C@@H](O)CC(O)=O T5248 [1,0,0,0,1,0|1,0,1]=4 114 B6R0.2 C[C@H](O)CC(O)=O T13979 [1,0,0,0,1,0|1,0,1]=4 115 B6R0.3 CCC(N)C(O)=O TN6936 [0,0,0,0,2,0|0,0,2]=4 116 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,0,0,0,2,0|0,0,2]=4 117 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,0,0,0,2,0|0,0,2]=4 118 B6R0.3 NC(CO)C(O)=O T8363 [0,0,0,0,2,0|1,0,1]=4 119 B6R0.3 NC(CS)C(=O)O T8141 [0,0,0,0,2,0|1,0,1]=4 120 B6R0.3 NCC(N)C(O)=O T4755 [0,0,0,0,2,0|1,0,1]=4 121 B6R0.3 NC[C@H](N)C(O)=O T5978 [0,0,0,0,2,0|1,0,1]=4 122 B6R0.3 NC[C@H](N)C(O)=O T7335 [0,0,0,0,2,0|1,0,1]=4 123 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [0,0,0,0,2,0|1,0,1]=4 124 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,0,0,0,2,0|1,0,1]=4 125 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,0,0,0,2,0|1,0,1]=4 126 B6R0.3 N[C@@H](CS)C(O)=O T1547L [0,0,0,0,2,0|1,0,1]=4 127 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [0,0,0,0,2,0|1,0,1]=4 128 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [0,0,0,0,2,0|1,0,1]=4 129 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [0,0,0,0,2,0|1,0,1]=4 130 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,0,0,0,2,0|1,0,1]=4 131 B6R0.3 N[C@H](CS)C(O)=O T10933 [0,0,0,0,2,0|1,0,1]=4