0 B7R0.6 C(C(=O)O)=CC(=O)O CS-W016599 [0,0,0,0,0,0|0,0,2]=2 1 B7R0.6 C=C(C)CCC(=O)O CS-0040142 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 C=C(C)CCC(C)=O CS-0225159 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.6 CC(=O)CCC(=O)O CS-0015813 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.6 CC(=O)CCC(C)=O CS-D1203 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.6 CC(=O)CNC(C)=O CS-0154040 [0,0,0,0,0,0|3,0,0]=3 6 B7R0.6 CC(=O)NCC(=O)O CS-W020121 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.6 CC(=O)OCC(=O)O CS-0155005 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.6 CC(=O)OCC(N)=S CS-0248602 [0,0,0,0,0,0|3,1,0]=4 9 B7R0.6 CC(=O)SCC(=O)O CS-0083252 [0,0,0,0,0,0|2,0,0]=2 10 B7R0.6 CC(=O)\C=C\C(=O)O CS-0155153 [0,0,0,0,0,0|1,0,2]=3 11 B7R0.6 CC(=S)NCC(=O)O CS-0504830 [0,0,0,0,0,0|2,1,0]=3 12 B7R0.6 CC(C)CCC(=O)O CS-W016598 [0,0,0,0,0,0|2,0,1]=3 13 B7R0.6 CC(C)OCC(=O)O CS-0005425 [0,0,0,0,0,0|3,0,1]=4 14 B7R0.6 CC(N)CCC(=O)O CS-0276521 [0,0,0,0,0,0|2,0,1]=3 15 B7R0.6 CC(O)CCC(C)O CS-0377979 [0,0,0,0,0,0|2,0,2]=4 16 B7R0.6 CN(C)CCC(=O)O CS-W007826 [0,0,0,0,0,0|3,0,0]=3 17 B7R0.6 C[C@@H](O)CC[C@@H](C)O CS-0040431 [0,0,0,0,0,0|2,0,2]=4 18 B7R0.6 C[C@H](N)CCC(=O)O CS-0529054 [0,0,0,0,0,0|2,0,1]=3 19 B7R0.6 C[C@H](O)CC[C@H](C)O CS-W013595 [0,0,0,0,0,0|2,0,2]=4 20 B7R0.6 C[S+](C)CCC(=O)O CS-0158148 [0,0,0,0,0,0|3,0,0]=3 21 B7R0.6 N=C(N)NCC(=O)O CS-0040590 [0,0,0,0,0,0|3,0,0]=3 22 B7R0.6 NC(=O)CCC(N)=O CS-0204735 [0,0,0,0,0,0|2,0,0]=2 23 B7R0.6 NC(=O)NCC(=O)O CS-0204817 [0,0,0,0,0,0|2,0,0]=2 24 B7R0.6 NC(=O)\C=C\C(N)=O CS-0179365 [0,0,0,0,0,0|2,0,2]=4 25 B7R0.6 O=C(O)C#CC(=O)O CS-0020047 [0,0,0,0,0,0|0,0,2]=2 26 B7R0.6 O=C(O)CCC(=O)O CS-0008946 [0,0,0,0,0,0|0,0,0]=0 27 B7R0.6 O=C(O)CCC(=O)O CS-0966740 [0,0,0,0,0,0|0,0,0]=0 28 B7R0.6 O=C(O)CCC(F)F CS-0375270 [0,0,0,0,0,0|2,0,1]=3 29 B7R0.6 O=C(O)COC(F)F CS-0102315 [0,0,0,0,0,0|3,0,1]=4 30 B7R0.6 O=C(O)\C=C\C(=O)O CS-0158509 [0,0,0,0,0,0|0,0,2]=2 31 B7R0.6 O=C([O-])CCC(=O)[O-] CS-0158417 [0,0,0,0,0,0|0,0,2]=2 32 B7R0.6 O=C([O-])\C=C\C(=O)[O-] CS-0013603 [0,0,0,0,0,0|0,0,4]=4 33 B6R0.4 C#CCCC(=O)O CS-W008784 [1,0,0,0,0,0|1,0,1]=3 34 B6R0.4 C=CCCC(=O)O CS-W009138 [1,0,0,0,0,0|1,0,0]=2 35 B6R0.4 C=CCCC(C)O CS-0513969 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.4 C=CCNC(N)=O CS-0197283 [1,0,0,0,0,0|3,0,0]=4 37 B6R0.4 CC(=O)CCCCl CS-W013569 [1,0,0,0,0,0|2,0,1]=4 38 B6R0.4 CC(=O)CCCO CS-0020001 [1,0,0,0,0,0|1,0,1]=3 39 B6R0.4 CC(=O)NCCO CS-W013689 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.4 CC(=O)OCCO CS-0154995 [1,0,0,0,0,0|2,0,1]=4 41 B6R0.4 CC(O)CCCO CS-0154051 [1,0,0,0,0,0|1,0,2]=4 42 B6R0.4 CCNCC(=O)O CS-0201673 [1,0,0,0,0,0|2,0,1]=4 43 B6R0.4 CCOCC(=O)O CS-0071579 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.4 CCSCC(=O)O CS-0197336 [1,0,0,0,0,0|2,0,1]=4 45 B6R0.4 CNCCC(=O)O CS-0112815 [1,0,0,0,0,0|2,0,0]=3 46 B6R0.4 CNCCC(=O)O CS-0169148 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.4 CNCCC(N)=O CS-0214971 [1,0,0,0,0,0|3,0,0]=4 48 B6R0.4 COCCC(=O)O CS-W009112 [1,0,0,0,0,0|2,0,0]=3 49 B6R0.4 CSCCC(=O)O CS-6296 [1,0,0,0,0,0|2,0,0]=3 50 B6R0.4 CSCCC(C)=O CS-0206726 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.4 C\C=C\CC(=O)O CS-0129103 [1,0,0,0,0,0|1,0,1]=3 52 B6R0.4 N#CCCC(=O)O CS-W018565 [1,0,0,0,0,0|1,0,1]=3 53 B6R0.4 N=C(O)NCCO CS-W011301 [1,0,0,0,0,0|2,0,1]=4 54 B6R0.4 NCCCC(=O)O CS-W020704 [1,0,0,0,0,0|1,0,1]=3 55 B6R0.4 NCCCC(N)=O CS-0103894 [1,0,0,0,0,0|2,0,1]=4 56 B6R0.4 O=C(O)C#CCO CS-0005249 [1,0,0,0,0,0|0,0,3]=4 57 B6R0.4 O=C(O)CCCBr CS-W016047 [1,0,0,0,0,0|1,0,1]=3 58 B6R0.4 O=C(O)CCCCl CS-W013545 [1,0,0,0,0,0|1,0,1]=3 59 B6R0.4 O=CNCC(=O)O CS-0102520 [1,0,0,0,0,0|1,0,0]=2 60 B6R0.4 O=[N+]([O-])CCCO CS-0209456 [1,0,0,0,0,0|1,0,2]=4 61 B6R0.4 [N-]=[N+]=NCC(=O)O CS-0618774 [1,0,0,0,0,0|3,0,0]=4 62 B8R0.9 C=CC(=O)NCC(=O)O CS-0239984 [0,1,0,0,0,0|2,0,0]=3 63 B8R0.9 C=CC(=O)NCC(N)=O CS-0109691 [0,1,0,0,0,0|3,0,0]=4 64 B8R0.9 CC(=O)OCC(=O)CCl CS-W018134 [0,1,0,0,0,0|3,0,0]=4 65 B8R0.9 CCC(=O)NCC(=O)O CS-0643654 [0,1,0,0,0,0|2,0,0]=3 66 B8R0.9 CNC(=O)CNC(C)=O CS-0277639 [0,1,0,0,0,0|3,0,0]=4 67 B8R0.9 COC(=O)CCC(=O)O CS-W011096 [0,1,0,0,0,0|0,0,0]=1 68 B8R0.9 COC(=O)CCC(C)=O CS-0023754 [0,1,0,0,0,0|1,0,0]=2 69 B8R0.9 COC(=O)CCC(N)=O CS-0453315 [0,1,0,0,0,0|1,0,0]=2 70 B8R0.9 COC(=O)CCS(=O)[O-] CS-W008508 [0,1,0,0,0,0|1,0,1]=3 71 B8R0.9 COC(=O)CC[C@H](C)N CS-0572078 [0,1,0,0,0,0|2,0,1]=4 72 B8R0.9 COC(=O)CNC(C)=O CS-W013428 [0,1,0,0,0,0|2,0,0]=3 73 B8R0.9 COC(=O)NCC(=O)O CS-0150649 [0,1,0,0,0,0|1,0,0]=2 74 B8R0.9 COC(=O)\C=C/C(=O)O CS-0187530 [0,1,0,0,0,0|0,0,2]=3 75 B8R0.9 COC(=O)\C=C\C(=O)O CS-0026484 [0,1,0,0,0,0|0,0,2]=3 76 B8R0.9 NCC(=O)CCC(=O)O CS-2575 [0,1,0,0,0,0|1,0,0]=2 77 B8R0.9 NCC(=O)NCC(=O)O CS-0015211 [0,1,0,0,0,0|2,0,0]=3 78 B8R0.9 O=C(O)CCC(=O)CBr CS-0185092 [0,1,0,0,0,0|1,0,0]=2 79 B8R0.23 C=C(CC(=O)O)C(=O)O CS-0015302 [0,1,0,0,0,0|0,0,1]=2 80 B8R0.23 CC(=O)N(C)CC(=O)O CS-0169319 [0,1,0,0,0,0|2,0,0]=3 81 B8R0.23 CC(=O)NC(C)C(=O)O CS-W011105 [0,1,0,0,0,0|2,0,0]=3 82 B8R0.23 CC(=O)N[C@@H](C)C(=O)O CS-W004066 [0,1,0,0,0,0|2,0,0]=3 83 B8R0.23 CC(=O)N[C@H](C)C(=O)O CS-W013429 [0,1,0,0,0,0|2,0,0]=3 84 B8R0.23 CC(=O)O[C@@H](C)C(=O)O CS-B0056 [0,1,0,0,0,0|2,0,0]=3 85 B8R0.23 CC(=O)O[C@H](C)C(=O)O CS-B0055 [0,1,0,0,0,0|2,0,0]=3 86 B8R0.23 CC(C)C(N)CC(=O)O CS-W013424 [0,1,0,0,0,0|2,0,1]=4 87 B8R0.23 CC(C)CC(Br)C(=O)O CS-W021616 [0,1,0,0,0,0|2,0,1]=4 88 B8R0.23 CC(C)CC(N)C(=O)O CS-W020700 [0,1,0,0,0,0|2,0,1]=4 89 B8R0.23 CC(C)C[C@@H](N)C(=O)O CS-D1369 [0,1,0,0,0,0|2,0,1]=4 90 B8R0.23 CC(C)C[C@@H](O)C(=O)O CS-0000170 [0,1,0,0,0,0|2,0,1]=4 91 B8R0.23 CC(C)C[C@H](N)C(=O)O CS-W020705 [0,1,0,0,0,0|2,0,1]=4 92 B8R0.23 CC(C)C[C@H](O)C(=O)O CS-0000169 [0,1,0,0,0,0|2,0,1]=4 93 B8R0.23 CC(C)[C@@H](N)CC(=O)O CS-0038681 [0,1,0,0,0,0|2,0,1]=4 94 B8R0.23 CC(C)[C@H](N)CC(=O)O CS-0039103 [0,1,0,0,0,0|2,0,1]=4 95 B8R0.23 CC(CC(=O)O)C(=O)O CS-W011097 [0,1,0,0,0,0|0,0,0]=1 96 B8R0.23 CN(CC(=O)O)C(=N)N CS-W011104 [0,1,0,0,0,0|3,0,0]=4 97 B8R0.23 CN(CC(=O)O)C(N)=O CS-0067086 [0,1,0,0,0,0|2,0,0]=3 98 B8R0.23 CS(=O)C[C@H](N)C(=O)O CS-W018120 [0,1,0,0,0,0|2,0,0]=3 99 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O CS-0201887 [0,1,0,0,0,0|1,0,1]=3 100 B8R0.23 C\C(=C/C(=O)O)C(=O)O CS-0007669 [0,1,0,0,0,0|0,0,2]=3 101 B8R0.23 C\C(=C\C(=O)O)C(=O)O CS-0059543 [0,1,0,0,0,0|0,0,2]=3 102 B8R0.23 NC(=O)CC(N)C(=O)O CS-0188414 [0,1,0,0,0,0|1,0,0]=2 103 B8R0.23 NC(=O)CC(N)C(=O)O CS-W018158 [0,1,0,0,0,0|1,0,0]=2 104 B8R0.23 NC(=O)C[C@@H](N)C(=O)O CS-W011094 [0,1,0,0,0,0|1,0,0]=2 105 B8R0.23 NC(=O)C[C@@H](N)C(=O)O CS-W018160 [0,1,0,0,0,0|1,0,0]=2 106 B8R0.23 NC(=O)C[C@H](N)C(=O)O CS-0009702 [0,1,0,0,0,0|1,0,0]=2 107 B8R0.23 NC(=O)C[C@H](N)C(N)=O CS-0207571 [0,1,0,0,0,0|2,0,0]=3 108 B8R0.23 NC(=O)[C@H](N)CC(=O)O CS-0449242 [0,1,0,0,0,0|1,0,0]=2 109 B8R0.23 NC(CC(=O)O)C(=O)O CS-W016540 [0,1,0,0,0,0|0,0,0]=1 110 B8R0.23 N[C@@H](CC(=O)O)C(=O)O CS-0009701 [0,1,0,0,0,0|0,0,0]=1 111 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] CS-0021584 [0,1,0,0,0,0|0,0,1]=2 112 B8R0.23 N[C@@H](CC(F)F)C(=O)O CS-0134027 [0,1,0,0,0,0|2,0,1]=4 113 B8R0.23 N[C@@H](CS(=O)O)C(=O)O CS-0020450 [0,1,0,0,0,0|1,0,0]=2 114 B8R0.23 N[C@H](CC(=O)O)C(=O)O CS-0020434 [0,1,0,0,0,0|0,0,0]=1 115 B8R0.23 O=C(O)CC(=O)C(=O)O CS-W011098 [0,1,0,0,0,0|0,0,1]=2 116 B8R0.23 O=C(O)CC(O)C(=O)O CS-0017784 [0,1,0,0,0,0|0,0,0]=1 117 B8R0.23 O=C(O)CC(O)C(=O)O CS-0757668 [0,1,0,0,0,0|0,0,0]=1 118 B8R0.23 O=C(O)CC(S)C(=O)O CS-W010986 [0,1,0,0,0,0|0,0,0]=1 119 B8R0.23 O=C(O)C[C@@H](O)C(=O)O CS-B0824 [0,1,0,0,0,0|0,0,0]=1 120 B8R0.23 O=C(O)C[C@H](O)C(=O)O CS-W020132 [0,1,0,0,0,0|0,0,0]=1 121 B8R0.23 [C@H](N)(CC(=O)O)C(C)C CS-W005787 [0,1,0,0,0,0|2,0,1]=4 122 B8R0.29 CC(C)(N)CCC(=O)O CS-0273048 [0,1,0,0,0,0|2,0,1]=4 123 B8R0.29 CC(F)(F)CCC(=O)O CS-0248177 [0,1,0,0,0,0|2,0,1]=4 124 B8R0.29 CS(=O)(=O)CCC(=O)O CS-0038744 [0,1,0,0,0,0|1,0,1]=3 125 B8R0.29 CS(=O)(=O)NCC(=O)O CS-0201713 [0,1,0,0,0,0|2,0,1]=4 126 B8R0.29 C[Si](C)(C)CCC(=O)O CS-0698434 [0,1,0,0,0,0|2,1,0]=4 127 B8R0.29 O=C(O)CCC(F)(F)F CS-W007460 [0,1,0,0,0,0|2,0,1]=4 128 B8R1.3 CC1=NNC(=O)CC1 CS-W011268 [0,0,0,1,0,0|3,0,0]=4 129 B8R1.3 O=C1CCC(=O)CC1 CS-W011270 [0,0,0,1,0,0|2,0,0]=3 130 B8R1.3 O=C1CCC(O)CC1 CS-D0911 [0,0,0,1,0,0|2,0,1]=4 131 B8R1.3 O=C1CCC(O)CN1 CS-D0057 [0,0,0,1,0,0|2,0,1]=4 132 B8R1.3 O=C1CCS(=O)CC1 CS-0188184 [0,0,0,1,0,0|3,0,0]=4 133 B8R1.3 O=C1CC[C@H](O)CN1 CS-D0042 [0,0,0,1,0,0|2,0,1]=4 134 B8R1.3 O=C1CNC(=O)CN1 CS-0046695 [0,0,0,1,0,0|3,0,0]=4 135 B8R1.3 O=C1COC(=O)CO1 CS-0046191 [0,0,0,1,0,0|2,0,0]=3 136 B8R1.23 C=C1CC(C(=O)O)C1 CS-M1233 [0,0,0,1,0,0|2,0,0]=3 137 B8R1.23 CC1CC(C(=O)O)C1 CS-W006107 [0,0,0,1,0,0|2,0,1]=4 138 B8R1.23 CN1CC(C(=O)O)C1 CS-W004004 [0,0,0,1,0,0|3,0,0]=4 139 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 CS-0043980 [0,0,0,1,0,0|2,0,1]=4 140 B8R1.23 O=C(O)C1CC(Cl)C1 CS-0051401 [0,0,0,1,0,0|2,0,1]=4 141 B8R1.23 O=C(O)C1CC(F)C1 CS-0036337 [0,0,0,1,0,0|2,0,1]=4 142 B8R1.23 O=C(O)[C@H]1C[C@H](Br)C1 CS-0179205 [0,0,0,1,0,0|2,0,1]=4 143 B8R1.23 O=C(O)[C@H]1C[C@H](O)C1 CS-W018750 [0,0,0,1,0,0|1,0,1]=3 144 B8R1.23 O=C1CC(C(=O)O)C1 CS-D1519 [0,0,0,1,0,0|1,0,0]=2 145 B8R1.23 O=C1CC(C(=O)O)N1 CS-W019929 [0,0,0,1,0,0|1,0,0]=2 146 B8R1.23 O=C1C[C@@H](C(=O)O)N1 CS-W013626 [0,0,0,1,0,0|1,0,0]=2 147 B8R1.23 [C@H]1(O)C[C@@H](C(=O)O)C1 CS-W005391 [0,0,0,1,0,0|1,0,1]=3 148 B8R1.35 O=C(O)CCC1CC1 CS-D0289 [0,0,0,1,0,0|2,0,1]=4 149 B8R1.51 CC1(C)CCC(=O)O1 CS-0061120 [0,0,0,1,0,0|2,0,1]=4 150 B8R1.51 O=C1CCS(=O)(=O)C1 CS-0036770 [0,0,0,1,0,0|2,0,1]=4 151 B8R1.77 CC1(C)CC1C(=O)O CS-W005115 [0,0,0,1,0,0|2,0,1]=4 152 B8R1.77 O=C(O)C1CC1(F)F CS-B1034 [0,0,0,1,0,0|2,0,1]=4 153 B8R1.77 O=C(O)[C@@H]1CC1(F)F CS-0053586 [0,0,0,1,0,0|2,0,1]=4 154 B6R0.2 CC(=O)CC(N)=O CS-0134202 [0,0,0,0,1,0|2,0,0]=3 155 B6R0.2 CC(=O)[CH-]C(C)=O CS-0196895 [0,0,0,0,1,0|2,0,1]=4 156 B6R0.2 CC(C)=CC(=O)O CS-W011327 [0,0,0,0,1,0|2,0,1]=4 157 B6R0.2 CC(C)CC(=O)O CS-0881782 [0,0,0,0,1,0|2,0,1]=4 158 B6R0.2 CC(C)CC(=O)O CS-W013696 [0,0,0,0,1,0|2,0,1]=4 159 B6R0.2 CC(N)CC(=O)O CS-W009549 [0,0,0,0,1,0|2,0,1]=4 160 B6R0.2 CC(O)CC(=O)O CS-0062335 [0,0,0,0,1,0|1,0,1]=3 161 B6R0.2 CC(O)CC(N)=O CS-0435186 [0,0,0,0,1,0|2,0,1]=4 162 B6R0.2 CN(C)CC(=O)O CS-D1391 [0,0,0,0,1,0|3,0,0]=4 163 B6R0.2 CN(C)CC(=O)O CS-W001158 [0,0,0,0,1,0|3,0,0]=4 164 B6R0.2 C[C@H](N)CC(=O)O CS-0031371 [0,0,0,0,1,0|2,0,1]=4 165 B6R0.2 C[C@H](N)CC(=O)O CS-W001210 [0,0,0,0,1,0|2,0,1]=4 166 B6R0.2 C[C@H](O)CC(=O)O CS-0031375 [0,0,0,0,1,0|1,0,1]=3 167 B6R0.2 C\C(Cl)=C/C(=O)O CS-0834363 [0,0,0,0,1,0|2,0,1]=4 168 B6R0.2 C\C(Cl)=C\C(=O)O CS-0834361 [0,0,0,0,1,0|2,0,1]=4 169 B6R0.2 N=C(N)CC(N)=O CS-W018503 [0,0,0,0,1,0|3,0,0]=4 170 B6R0.2 NC(=O)CC(=O)O CS-0149950 [0,0,0,0,1,0|1,0,0]=2 171 B6R0.2 NC(=O)CC(N)=O CS-W011312 [0,0,0,0,1,0|2,0,0]=3 172 B6R0.2 NC(=O)NC(N)=O CS-W016643 [0,0,0,0,1,0|3,0,0]=4 173 B6R0.2 O=C(O)[Ca]C(=O)O CS-0160132 [0,0,0,0,1,0|1,0,0]=2 174 B6R0.2 [C@H](C)(N)CC(=O)O CS-0044025 [0,0,0,0,1,0|2,0,1]=4 175 B6R0.2 [C@H](C)(N)CC(=O)O CS-W005235 [0,0,0,0,1,0|2,0,1]=4 176 B6R0.2 [C@H](C)(O)CC(=O)O CS-0044101 [0,0,0,0,1,0|1,0,1]=3 177 B8R0.28 CC(=O)CCC=C(C)C CS-W011151 [0,0,0,0,0,1|3,0,0]=4 178 B8R0.28 CC(=O)CCCC(=O)O CS-W001957 [0,0,0,0,0,1|1,0,0]=2 179 B8R0.28 CC(=O)NCCC(=O)O CS-0005652 [0,0,0,0,0,1|1,0,0]=2 180 B8R0.28 CC(=O)OCOC(C)=O CS-W004911 [0,0,0,0,0,1|3,0,0]=4 181 B8R0.28 CC(=O)SCCC(=O)O CS-W018187 [0,0,0,0,0,1|1,0,0]=2 182 B8R0.28 CC(C)OCCC(=O)O CS-0247110 [0,0,0,0,0,1|2,0,1]=4 183 B8R0.28 CC(O)CCCC(=O)[O-] CS-0263549 [0,0,0,0,0,1|1,0,2]=4 184 B8R0.28 CN(C)CCCC(=O)O CS-0117583 [0,0,0,0,0,1|3,0,0]=4 185 B8R0.28 CN(C)CCCC(=O)O CS-W007989 [0,0,0,0,0,1|3,0,0]=4 186 B8R0.28 N=C(N)NCCC(=O)O CS-W016544 [0,0,0,0,0,1|2,0,0]=3 187 B8R0.28 N=C(N)SCCC(=O)O CS-W018186 [0,0,0,0,0,1|2,0,0]=3 188 B8R0.28 NC(=O)CCCC(N)=O CS-0012581 [0,0,0,0,0,1|2,0,0]=3 189 B8R0.28 NC(=O)COCC(=O)O CS-0318293 [0,0,0,0,0,1|1,0,0]=2 190 B8R0.28 NC(=O)NCCC(=O)O CS-0059512 [0,0,0,0,0,1|1,0,0]=2 191 B8R0.28 O=C(O)CCCC(=O)O CS-W009536 [0,0,0,0,0,1|0,0,0]=1 192 B8R0.28 O=C(O)CCC[N+](=O)[O-] CS-0198123 [0,0,0,0,0,1|1,0,1]=3 193 B8R0.28 O=C(O)CNCC(=O)O CS-W013399 [0,0,0,0,0,1|0,0,0]=1 194 B8R0.28 O=C(O)COCC(=O)O CS-0158474 [0,0,0,0,0,1|0,0,0]=1 195 B8R0.28 O=C(O)CSCC(=O)O CS-W013299 [0,0,0,0,0,1|0,0,0]=1 196 B8R0.28 O=C(O)\C=C\CC(=O)O CS-0106651 [0,0,0,0,0,1|0,0,1]=2 197 B8R0.28 O=C([O-])CNCC(=O)[O-] CS-0197956 [0,0,0,0,0,1|0,0,2]=3 198 B8R0.28 O=C([O-])CNCC(=O)[O-] CS-0621903 [0,0,0,0,0,1|0,0,2]=3 199 B5R0.1 C#CCC(=O)O CS-W004784 [2,0,0,0,0,0|0,0,2]=4 200 B5R0.1 C=CCC(=O)O CS-0069849 [2,0,0,0,0,0|0,0,1]=3 201 B5R0.1 CC(=O)CCCl CS-W022162 [2,0,0,0,0,0|2,0,0]=4 202 B5R0.1 CC(=O)CCN CS-0209803 [2,0,0,0,0,0|2,0,0]=4 203 B5R0.1 CC(=O)NCO CS-0061075 [2,0,0,0,0,0|2,0,0]=4 204 B5R0.1 CC(O)CCO CS-0115644 [2,0,0,0,0,0|1,0,1]=4 205 B5R0.1 CCCC(=O)O CS-0977378 [2,0,0,0,0,0|0,0,1]=3 206 B5R0.1 CCCC(N)=O CS-0130522 [2,0,0,0,0,0|1,0,1]=4 207 B5R0.1 CNCC(=O)O CS-W013507 [2,0,0,0,0,0|1,0,1]=4 208 B5R0.1 CNCC(=O)O CS-W018511 [2,0,0,0,0,0|1,0,1]=4 209 B5R0.1 COCC(=O)O CS-W020123 [2,0,0,0,0,0|1,0,1]=4 210 B5R0.1 CSCC(=O)O CS-0015159 [2,0,0,0,0,0|1,0,1]=4 211 B5R0.1 C[C@@H](O)CCO CS-M1638 [2,0,0,0,0,0|1,0,1]=4 212 B5R0.1 C[C@H](O)CCO CS-W016671 [2,0,0,0,0,0|1,0,1]=4 213 B5R0.1 C\C=C\C(=O)O CS-0017976 [2,0,0,0,0,0|1,0,1]=4 214 B5R0.1 N=C(O)CCN CS-W007497 [2,0,0,0,0,0|2,0,0]=4 215 B5R0.1 NC(=O)CCBr CS-0046169 [2,0,0,0,0,0|2,0,0]=4 216 B5R0.1 NC(=O)CCCl CS-0204808 [2,0,0,0,0,0|2,0,0]=4 217 B5R0.1 NC(=O)CCO CS-0205185 [2,0,0,0,0,0|1,0,0]=3 218 B5R0.1 NCCC(=O)O CS-0668359 [2,0,0,0,0,0|1,0,0]=3 219 B5R0.1 NCCC(=O)O CS-W020126 [2,0,0,0,0,0|1,0,0]=3 220 B5R0.1 NCCS(=O)O CS-6985 [2,0,0,0,0,0|2,0,0]=4 221 B5R0.1 NOCC(=O)O CS-8158 [2,0,0,0,0,0|2,0,0]=4 222 B5R0.1 O=C(O)CCF CS-0038385 [2,0,0,0,0,0|1,0,0]=3 223 B5R0.1 O=C(O)CCI CS-0204563 [2,0,0,0,0,0|1,0,0]=3 224 B5R0.1 O=C(O)CCO CS-0147832 [2,0,0,0,0,0|0,0,0]=2 225 B5R0.1 O=C(O)\C=C/Cl CS-0196837 [2,0,0,0,0,0|1,0,1]=4 226 B5R0.1 O=C(O)\C=C/I CS-0668652 [2,0,0,0,0,0|1,0,1]=4 227 B5R0.1 O=C(O)\C=C\Br CS-0063842 [2,0,0,0,0,0|1,0,1]=4 228 B5R0.1 O=C(O)\C=C\I CS-0092724 [2,0,0,0,0,0|1,0,1]=4 229 B5R0.1 O=[N+]([O-])CCO CS-W013741 [2,0,0,0,0,0|1,0,1]=4 230 B7R0.2 CCC(C)CC(=O)O CS-W011229 [1,1,0,0,0,0|1,0,1]=4 231 B7R0.2 CCC(N)CC(=O)O CS-W021843 [1,1,0,0,0,0|1,0,1]=4 232 B7R0.2 CC[C@H](C)CC(=O)O CS-W002937 [1,1,0,0,0,0|1,0,1]=4 233 B7R0.2 N[C@@H](CO)CC(=O)O CS-W006063 [1,1,0,0,0,0|0,0,1]=3 234 B7R0.2 N[C@H](CO)CC(=O)O CS-W021172 [1,1,0,0,0,0|0,0,1]=3 235 B7R0.2 [C@H](O)(CN)CC(=O)O CS-W005749 [1,1,0,0,0,0|1,0,1]=4 236 B7R0.3 C#CCCC(=O)OC CS-0137200 [1,1,0,0,0,0|1,0,1]=4 237 B7R0.3 C=CCCC(=O)OC CS-0187527 [1,1,0,0,0,0|1,0,0]=3 238 B7R0.3 C=CCOC(=O)OC CS-0040098 [1,1,0,0,0,0|2,0,0]=4 239 B7R0.3 CCCCC(=O)O[Na] CS-W007087 [1,1,0,0,0,0|1,0,1]=4 240 B7R0.3 CNCCC(=O)OC CS-0150994 [1,1,0,0,0,0|2,0,0]=4 241 B7R0.3 COC(=O)CCC#N CS-W009546 [1,1,0,0,0,0|1,0,1]=4 242 B7R0.3 COC(=O)CCCBr CS-W004701 [1,1,0,0,0,0|1,0,1]=4 243 B7R0.3 COC(=O)CCCCl CS-0001466 [1,1,0,0,0,0|1,0,1]=4 244 B7R0.3 COC(=O)CCCI CS-0001467 [1,1,0,0,0,0|1,0,1]=4 245 B7R0.3 COC(=O)CCCN CS-W019991 [1,1,0,0,0,0|1,0,1]=4 246 B7R0.3 COC(=O)CCSC CS-0128902 [1,1,0,0,0,0|2,0,0]=4 247 B7R0.3 COC(=O)CNC=O CS-0187476 [1,1,0,0,0,0|1,0,0]=3 248 B7R0.3 COCCC(=O)OC CS-0072438 [1,1,0,0,0,0|2,0,0]=4 249 B7R0.3 O=C(CNCO)O[Na] CS-W019206 [1,1,0,0,0,0|1,0,1]=4 250 B7R0.4 C#CCCCC(=O)O CS-W009272 [1,1,0,0,0,0|1,0,1]=4 251 B7R0.4 C#CCOCC(=O)O CS-0070099 [1,1,0,0,0,0|1,0,1]=4 252 B7R0.4 C=CCCCC(=O)O CS-0113496 [1,1,0,0,0,0|1,0,0]=3 253 B7R0.4 CCCNCC(=O)O CS-0250530 [1,1,0,0,0,0|1,0,1]=4 254 B7R0.4 CCCOCC(=O)O CS-0152048 [1,1,0,0,0,0|1,0,1]=4 255 B7R0.4 CCCSCC(=O)O CS-0651549 [1,1,0,0,0,0|1,0,1]=4 256 B7R0.4 CC\C=C\CC(=O)O CS-W011248 [1,1,0,0,0,0|1,0,1]=4 257 B7R0.4 CNCCCC(=O)O CS-0096860 [1,1,0,0,0,0|1,0,1]=4 258 B7R0.4 CNCCCC(=O)O CS-0133777 [1,1,0,0,0,0|1,0,1]=4 259 B7R0.4 COCCCC(=O)O CS-W001021 [1,1,0,0,0,0|0,0,1]=3 260 B7R0.4 C\C=C\CCC(=O)O CS-0232064 [1,1,0,0,0,0|1,0,0]=3 261 B7R0.4 N#CCCCC(=O)O CS-W018817 [1,1,0,0,0,0|1,0,1]=4 262 B7R0.4 NCCCCC(=O)O CS-0181832 [1,1,0,0,0,0|1,0,1]=4 263 B7R0.4 NCCCCC(=O)O CS-W016594 [1,1,0,0,0,0|1,0,1]=4 264 B7R0.4 NCCNCC(=O)O CS-W013599 [1,1,0,0,0,0|1,0,1]=4 265 B7R0.4 NCCOCC(=O)O CS-0115741 [1,1,0,0,0,0|1,0,1]=4 266 B7R0.4 NCCOCC(=O)O CS-0115743 [1,1,0,0,0,0|1,0,1]=4 267 B7R0.4 NCCOCC(=O)O CS-0127947 [1,1,0,0,0,0|1,0,1]=4 268 B7R0.4 O=C(O)C#CCCO CS-0371334 [1,1,0,0,0,0|0,0,2]=4 269 B7R0.4 O=C(O)CCCCBr CS-W017172 [1,1,0,0,0,0|1,0,1]=4 270 B7R0.4 O=C(O)CCCCCl CS-W022362 [1,1,0,0,0,0|1,0,1]=4 271 B7R0.4 O=C(O)CNCCO CS-0158315 [1,1,0,0,0,0|0,0,1]=3 272 B7R0.4 O=C(O)COCCBr CS-0105329 [1,1,0,0,0,0|1,0,1]=4 273 B7R0.4 O=C(O)COCCCl CS-W006556 [1,1,0,0,0,0|1,0,1]=4 274 B7R0.4 O=C(O)COCCS CS-0115755 [1,1,0,0,0,0|0,1,1]=4 275 B7R0.4 O=C(O)COCCS CS-0115757 [1,1,0,0,0,0|0,1,1]=4 276 B7R0.4 O=C([O-])COCCO CS-0158309 [1,1,0,0,0,0|0,0,2]=4 277 B7R0.5 C#CCC(N)C(=O)O CS-W020864 [1,1,0,0,0,0|1,0,1]=4 278 B7R0.5 C#CC[C@@H](N)C(=O)O CS-W006437 [1,1,0,0,0,0|1,0,1]=4 279 B7R0.5 C#CC[C@H](N)C(=O)O CS-0101207 [1,1,0,0,0,0|1,0,1]=4 280 B7R0.5 C#CC[C@H](N)C(=O)O CS-W006064 [1,1,0,0,0,0|1,0,1]=4 281 B7R0.5 C=CCC(C)C(=O)O CS-W013638 [1,1,0,0,0,0|1,0,0]=3 282 B7R0.5 C=CCC(N)C(=O)O CS-0060001 [1,1,0,0,0,0|1,0,0]=3 283 B7R0.5 C=CC[C@H](N)C(=O)O CS-W013622 [1,1,0,0,0,0|1,0,0]=3 284 B7R0.5 C=CC[C@H](N)C(=O)O CS-W016311 [1,1,0,0,0,0|1,0,0]=3 285 B7R0.5 CCCC(C)C(=O)O CS-W011232 [1,1,0,0,0,0|1,0,1]=4 286 B7R0.5 CCCC(N)C(=O)O CS-W011226 [1,1,0,0,0,0|1,0,1]=4 287 B7R0.5 CCC[C@@H](N)C(=O)O CS-0015963 [1,1,0,0,0,0|1,0,1]=4 288 B7R0.5 CCC[C@H](N)C(=O)O CS-D1371 [1,1,0,0,0,0|1,0,1]=4 289 B7R0.5 CCC[C@H](O)C(=O)O CS-W007126 [1,1,0,0,0,0|1,0,1]=4 290 B7R0.5 CNC[C@H](N)C(=O)O CS-W016262 [1,1,0,0,0,0|2,0,0]=4 291 B7R0.5 CNC[C@H](O)C(=O)O CS-1135890 [1,1,0,0,0,0|2,0,0]=4 292 B7R0.5 COCC(Br)C(=O)O CS-0197352 [1,1,0,0,0,0|2,0,0]=4 293 B7R0.5 COCC(N)C(=O)O CS-W013587 [1,1,0,0,0,0|2,0,0]=4 294 B7R0.5 COC[C@@H](N)C(=O)O CS-0031341 [1,1,0,0,0,0|2,0,0]=4 295 B7R0.5 COC[C@@H](N)C(=O)O CS-M1253 [1,1,0,0,0,0|2,0,0]=4 296 B7R0.5 COC[C@H](N)C(=O)O CS-0031368 [1,1,0,0,0,0|2,0,0]=4 297 B7R0.5 COC[C@H](N)C(=O)O CS-W006151 [1,1,0,0,0,0|2,0,0]=4 298 B7R0.5 CSCC(N)C(=O)O CS-0071070 [1,1,0,0,0,0|2,0,0]=4 299 B7R0.5 CSC[C@@H](N)C(=O)O CS-0804731 [1,1,0,0,0,0|2,0,0]=4 300 B7R0.5 CSC[C@H](N)C(=O)O CS-7653 [1,1,0,0,0,0|2,0,0]=4 301 B7R0.5 C[Se]C[C@H](N)C(=O)O CS-0080570 [1,1,0,0,0,0|2,0,0]=4 302 B7R0.5 N#CC[C@H](N)C(=O)O CS-0099303 [1,1,0,0,0,0|1,0,1]=4 303 B7R0.5 NC(CCO)C(=O)O CS-W013586 [1,1,0,0,0,0|0,0,1]=3 304 B7R0.5 NC(CCS)C(=O)O CS-W021561 [1,1,0,0,0,0|0,1,1]=4 305 B7R0.5 NCCC(F)C(=O)O CS-0094454 [1,1,0,0,0,0|1,0,1]=4 306 B7R0.5 NCCC(N)C(=O)O CS-W010735 [1,1,0,0,0,0|1,0,1]=4 307 B7R0.5 NCC[C@H](N)C(=O)O CS-0169369 [1,1,0,0,0,0|1,0,1]=4 308 B7R0.5 NCC[C@H](N)C(=O)O CS-6314 [1,1,0,0,0,0|1,0,1]=4 309 B7R0.5 NCC[C@H](O)C(=O)O CS-W002667 [1,1,0,0,0,0|1,0,1]=4 310 B7R0.5 N[C@@H](CCO)C(=O)O CS-W002292 [1,1,0,0,0,0|0,0,1]=3 311 B7R0.5 N[C@@H](CCS)C(=O)O CS-W011063 [1,1,0,0,0,0|0,1,1]=4 312 B7R0.5 N[C@H](CCO)C(=O)O CS-W011215 [1,1,0,0,0,0|0,0,1]=3 313 B7R0.5 [C@@H](N)(CC=C)C(=O)O CS-W013623 [1,1,0,0,0,0|1,0,0]=3 314 B7R0.5 [C@H](N)(CCN)C(=O)O CS-W010734 [1,1,0,0,0,0|1,0,1]=4 315 B7R0.8 O=S(=O)(O)CCCO CS-W016464 [1,1,0,0,0,0|1,0,1]=4 316 B7R0.9 CC(C)(O)CC(=O)O CS-0059394 [0,1,0,0,1,0|1,0,1]=4 317 B7R0.9 CS(=O)(=O)CC(=O)O CS-W004723 [0,1,0,0,1,0|1,0,1]=4 318 B7R0.9 O=C(O)CP(=O)(O)O CS-0102536 [0,1,0,0,1,0|1,0,0]=3 319 B7R0.16 CC(=O)C(C)C(C)=O CS-0095844 [0,1,0,0,1,0|2,0,0]=4 320 B7R0.16 CC(=O)C(N)C(C)=O CS-0216785 [0,1,0,0,1,0|2,0,0]=4 321 B7R0.16 CC(C(=O)O)C(=O)O CS-0027817 [0,1,0,0,1,0|0,0,0]=2 322 B7R0.16 CC(O)C(C)C(=O)O CS-0116129 [0,1,0,0,1,0|1,0,1]=4 323 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O CS-W001959 [0,1,0,0,1,0|1,0,1]=4 324 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O CS-W020046 [0,1,0,0,1,0|1,0,1]=4 325 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O CS-W013590 [0,1,0,0,1,0|1,0,1]=4 326 B7R0.16 NC(=O)C(N)C(N)=O CS-M1513 [0,1,0,0,1,0|2,0,0]=4 327 B7R0.16 O=C(O)C(O)C(=O)O CS-W013581 [0,1,0,0,1,0|0,0,0]=2 328 B7R0.16 [C@@H](C)(O)[C@H](N)C(=O)O CS-W008315 [0,1,0,0,1,0|1,0,1]=4 329 B9R0.1 COC(=O)CCCC(=O)O CS-W018239 [0,1,0,0,0,1|0,0,0]=2 330 B9R0.1 COC(=O)CCCC(C)=O CS-0090564 [0,1,0,0,0,1|1,0,0]=3 331 B9R0.1 COC(=O)CCC[N+](=O)[O-] CS-0039131 [0,1,0,0,0,1|1,0,1]=4 332 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CS-0102562 [0,1,0,0,0,1|1,0,0]=3 333 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CS-6301 [0,1,0,0,0,1|1,0,0]=3 334 B9R0.7 CC(CCC(=O)O)C(=O)O CS-W018240 [0,1,0,0,0,1|0,0,0]=2 335 B9R0.7 CS(=O)CCC(N)C(=O)O CS-0059319 [0,1,0,0,0,1|2,0,0]=4 336 B9R0.7 C[C@H](NCC(=O)O)C(=O)O CS-0158276 [0,1,0,0,0,1|0,0,0]=2 337 B9R0.7 N=C(N)NC[C@H](N)C(=O)O CS-0162060 [0,1,0,0,0,1|2,0,0]=4 338 B9R0.7 NC(=O)CCC(N)C(=O)O CS-4898 [0,1,0,0,0,1|1,0,0]=3 339 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O CS-6029 [0,1,0,0,0,1|1,0,0]=3 340 B9R0.7 NC(=O)CC[C@H](N)C(=O)O CS-1947 [0,1,0,0,0,1|1,0,0]=3 341 B9R0.7 NC(=O)NC[C@H](N)C(=O)O CS-0079579 [0,1,0,0,0,1|1,0,0]=3 342 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O CS-W018237 [0,1,0,0,0,1|1,0,0]=3 343 B9R0.7 NC(CCC(=O)O)C(=O)O CS-W010824 [0,1,0,0,0,1|0,0,0]=2 344 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O CS-0003473 [0,1,0,0,0,1|0,0,0]=2 345 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O CS-0043360 [0,1,0,0,0,1|0,0,0]=2 346 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O CS-0539410 [0,1,0,0,0,1|0,0,0]=2 347 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O CS-W017035 [0,1,0,0,0,1|0,0,0]=2 348 B9R0.7 N[C@H](CCC(=O)O)C(=O)O CS-6255 [0,1,0,0,0,1|0,0,0]=2 349 B9R0.7 O=C(O)CCC(=O)C(=O)O CS-W014352 [0,1,0,0,0,1|0,0,0]=2 350 B9R0.7 O=C(O)CCC(F)=C(F)F CS-0205879 [0,1,0,0,0,1|2,0,0]=4 351 B9R0.7 O=C(O)CNC(=O)C(=O)O CS-0011055 [0,1,0,0,0,1|0,0,1]=3 352 B9R0.7 [C@H](N)(CCS(C)=O)C(=O)O CS-W010820 [0,1,0,0,0,1|2,0,0]=4 353 B9R0.53 CC(CC(=O)O)CC(=O)O CS-0059397 [0,1,0,0,0,1|0,0,0]=2 354 B9R0.53 CN(CC(=O)O)CC(=O)O CS-W007872 [0,1,0,0,0,1|0,0,0]=2 355 B9R0.53 C\C(=C/C(=O)O)CC(=O)O CS-0201144 [0,1,0,0,0,1|0,0,1]=3 356 B9R0.53 NC(CC(=O)O)CC(=O)O CS-0158462 [0,1,0,0,0,1|0,0,0]=2 357 B9R0.53 NC(CC(=O)O)CC(=O)O CS-0161137 [0,1,0,0,0,1|0,0,0]=2 358 B9R0.53 O=C(O)CC(=O)CC(=O)O CS-W007752 [0,1,0,0,0,1|0,0,0]=2 359 B9R0.56 O=C(O)CNCP(=O)(O)O CS-0012877 [0,1,0,0,0,1|1,0,0]=3 360 B9R0.23 CN(CC(=O)O)C(=O)CN CS-W010992 [0,2,0,0,0,0|2,0,0]=4 361 B9R0.23 COC(=O)C(=O)CC(C)=O CS-W009533 [0,2,0,0,0,0|1,0,1]=4 362 B9R0.23 COC(=O)C(C)NC(C)=O CS-0154002 [0,2,0,0,0,0|2,0,0]=4 363 B9R0.23 COC(=O)C(N)CC(=O)O CS-0101210 [0,2,0,0,0,0|0,0,0]=2 364 B9R0.23 COC(=O)[C@@H](C)NC(C)=O CS-0158251 [0,2,0,0,0,0|2,0,0]=4 365 B9R0.23 COC(=O)[C@@H](N)CC(=O)O CS-W018215 [0,2,0,0,0,0|0,0,0]=2 366 B9R0.23 COC(=O)[C@H](C)NC(C)=O CS-0158183 [0,2,0,0,0,0|2,0,0]=4 367 B9R0.23 COC(=O)[C@H](N)CC(=O)O CS-0128336 [0,2,0,0,0,0|0,0,0]=2 368 B9R0.23 COC(=O)[C@H](N)CC(N)=O CS-0143814 [0,2,0,0,0,0|1,0,0]=3 369 B9R0.24 C(C(=O)O[Na])=CC(=O)O[Na] CS-W016171 [0,2,0,0,0,0|0,0,2]=4 370 B9R0.24 CCC(=O)CCC(=O)CC CS-0152646 [0,2,0,0,0,0|2,0,0]=4 371 B9R0.24 COC(=O)C#CC(=O)OC CS-D0471 [0,2,0,0,0,0|0,0,2]=4 372 B9R0.24 COC(=O)CCC(=O)CBr CS-0042170 [0,2,0,0,0,0|1,0,0]=3 373 B9R0.24 COC(=O)CCC(=O)CN CS-W009212 [0,2,0,0,0,0|1,0,0]=3 374 B9R0.24 COC(=O)CCC(=O)OC CS-0015787 [0,2,0,0,0,0|0,0,0]=2 375 B9R0.24 COC(=O)CNC(=O)CN CS-0150654 [0,2,0,0,0,0|2,0,0]=4 376 B9R0.24 COC(=O)\C=C\C(=O)OC CS-0909 [0,2,0,0,0,0|0,0,2]=4 377 B9R0.24 NNC(=O)CCC(=O)NN CS-0149895 [0,2,0,0,0,0|2,0,0]=4 378 B9R0.24 O=C(CCC(=O)O[Na])O[Na] CS-0144876 [0,2,0,0,0,0|0,0,0]=2 379 B9R0.24 O=C(CCC(=O)O[Na])O[Na] CS-W016126 [0,2,0,0,0,0|0,0,0]=2 380 B9R0.24 O=C(\C=C\C(=O)O[Na])O[Na] CS-0173442 [0,2,0,0,0,0|0,0,2]=4 381 B9R0.42 C=C(CC(=O)OC)C(=O)O CS-0145620 [0,2,0,0,0,0|0,0,1]=3 382 B9R0.42 CNC(=O)CC(N)C(=O)O CS-0151055 [0,2,0,0,0,0|1,0,0]=3 383 B9R0.42 CNC(=O)C[C@H](N)C(=O)O CS-0151060 [0,2,0,0,0,0|1,0,0]=3 384 B9R0.42 COC(=O)CC(=O)C(=O)O CS-0187025 [0,2,0,0,0,0|0,0,1]=3 385 B9R0.42 COC(=O)CC(N)C(=O)O CS-0079863 [0,2,0,0,0,0|0,0,0]=2 386 B9R0.42 COC(=O)C[C@@H](C)C(=O)O CS-0186135 [0,2,0,0,0,0|0,0,0]=2 387 B9R0.42 COC(=O)C[C@@H](N)C(=O)O CS-0135221 [0,2,0,0,0,0|0,0,0]=2 388 B9R0.42 COC(=O)C[C@H](C)C(=O)O CS-0309762 [0,2,0,0,0,0|0,0,0]=2 389 B9R0.42 COC(=O)C[C@H](N)C(=O)O CS-0019407 [0,2,0,0,0,0|0,0,0]=2 390 B9R0.42 COC(=O)C[C@H](N)C(=O)O CS-0131131 [0,2,0,0,0,0|0,0,0]=2 391 B9R0.42 C[C@H](NC(=O)CN)C(=O)O CS-0201701 [0,2,0,0,0,0|2,0,0]=4 392 B9R0.42 N[C@@H](CC(=O)NO)C(=O)O CS-0142429 [0,2,0,0,0,0|0,0,0]=2 393 B9R0.42 N[C@@H](CC(=O)O[Na])C(=O)O CS-0199399 [0,2,0,0,0,0|0,0,0]=2 394 B9R0.48 C=C(C)CCC(=O)OCC CS-W018285 [0,2,0,0,0,0|2,0,0]=4 395 B9R0.48 CCOC(=O)CCC(=O)O CS-W013313 [0,2,0,0,0,0|0,0,0]=2 396 B9R0.48 CCOC(=O)CCC(C)=O CS-0204023 [0,2,0,0,0,0|1,0,0]=3 397 B9R0.48 CCOC(=O)CNC(C)=O CS-W016367 [0,2,0,0,0,0|2,0,0]=4 398 B9R0.48 CCOC(=O)NCC(=O)O CS-0106586 [0,2,0,0,0,0|1,0,0]=3 399 B9R0.48 CCOC(=O)\C=C\C(=O)O CS-0030808 [0,2,0,0,0,0|0,0,2]=4 400 B9R0.11 CC(C)(CC(=O)O)C(=O)O CS-W016357 [0,2,0,0,0,0|0,0,0]=2 401 B9R0.11 CC(O)(CC(=O)O)C(=O)O CS-0231763 [0,2,0,0,0,0|0,0,0]=2 402 B9R0.39 CC(=O)NC(CO)C(=O)O CS-0201876 [0,2,0,0,0,0|2,0,0]=4 403 B9R0.39 CC(=O)NC(CS)C(=O)O CS-0071230 [0,2,0,0,0,0|2,0,0]=4 404 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O CS-0167102 [0,2,0,0,0,0|2,0,0]=4 405 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O CS-2160 [0,2,0,0,0,0|2,0,0]=4 406 B9R0.39 CC(=O)N[C@H](CS)C(=O)O CS-0128949 [0,2,0,0,0,0|2,0,0]=4 407 B9R0.39 CCC(NC(C)=O)C(=O)O CS-0120033 [0,2,0,0,0,0|2,0,0]=4 408 B9R0.39 CC[C@@H](NC(C)=O)C(=O)O CS-0153928 [0,2,0,0,0,0|2,0,0]=4 409 B9R0.39 CNC(CC(=O)O)C(=O)O CS-W018216 [0,2,0,0,0,0|0,0,0]=2 410 B9R0.39 CN[C@H](CC(=O)O)C(=O)O CS-2194 [0,2,0,0,0,0|0,0,0]=2 411 B9R0.57 NC(CP(=O)(O)O)C(=O)O CS-0020425 [0,2,0,0,0,0|1,0,0]=3 412 B9R0.57 N[C@@H](CS(=O)(=O)O)C(=O)O CS-0083859 [0,2,0,0,0,0|1,0,0]=3 413 B9R0.79 CC(C(=O)O)C(C)C(=O)O CS-0217793 [0,2,0,0,0,0|0,0,0]=2 414 B9R0.79 C[C@H](C(=O)O)[C@@H](C)C(=O)O CS-0037182 [0,2,0,0,0,0|0,0,0]=2 415 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O CS-W010987 [0,2,0,0,0,0|1,0,1]=4 416 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O CS-0137362 [0,2,0,0,0,0|0,0,0]=2 417 B9R0.79 O=C(O)C(O)C(O)C(=O)O CS-0022654 [0,2,0,0,0,0|0,0,0]=2 418 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O CS-0017144 [0,2,0,0,0,0|0,0,0]=2 419 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O CS-M3551 [0,2,0,0,0,0|0,0,0]=2 420 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O CS-0017787 [0,2,0,0,0,0|0,0,0]=2 421 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O CS-5132 [0,2,0,0,0,0|0,0,0]=2 422 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O CS-M3550 [0,2,0,0,0,0|0,0,0]=2 423 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O CS-W020107 [0,2,0,0,0,0|0,0,0]=2 424 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O CS-0013797 [0,2,0,0,0,0|0,0,0]=2 425 B9R0.79 O=C([O-])[C@H](O)[C@@H](O)C(=O)O CS-0185957 [0,2,0,0,0,0|0,0,1]=3 426 B9R0.79 [C@H](O)(C(=O)O)[C@@H](O)C(=O)O CS-W012821 [0,2,0,0,0,0|0,0,0]=2 427 B9R0.77 O=S(=O)(O)CCS(=O)(=O)O CS-0013283 [0,2,0,0,0,0|2,0,0]=4 428 B9R0.77 O=S(=O)(O)CCS(=O)(=O)O CS-0015623 [0,2,0,0,0,0|2,0,0]=4 429 B7R1.2 CC1=CC(=O)CC1 CS-W013730 [1,0,0,1,0,0|2,0,0]=4 430 B7R1.2 CC1CCC(=O)O1 CS-W016654 [1,0,0,1,0,0|1,0,1]=4 431 B7R1.2 O=C1C=C(O)CN1 CS-0311627 [1,0,0,1,0,0|2,0,0]=4 432 B7R1.2 O=C1CCC(=O)C1 CS-D0815 [1,0,0,1,0,0|1,0,0]=3 433 B7R1.2 O=C1CCC(=O)N1 CS-0019112 [1,0,0,1,0,0|1,0,0]=3 434 B7R1.2 O=C1CCC(=O)O1 CS-0011581 [1,0,0,1,0,0|0,0,0]=2 435 B7R1.2 O=C1CCC(O)C1 CS-0051334 [1,0,0,1,0,0|1,0,1]=4 436 B7R1.2 O=C1CNC(=O)C1 CS-0048723 [1,0,0,1,0,0|2,0,0]=4 437 B7R1.2 O=C1CNC(=O)N1 CS-W011328 [1,0,0,1,0,0|2,0,0]=4 438 B7R1.2 O=C1CNC(=O)O1 CS-W011320 [1,0,0,1,0,0|1,0,0]=3 439 B7R1.2 O=C1COC(=O)C1 CS-W016655 [1,0,0,1,0,0|2,0,0]=4 440 B7R1.2 O=C1COC(=O)N1 CS-0005564 [1,0,0,1,0,0|2,0,0]=4 441 B7R1.2 O=C1CSC(=O)N1 CS-W019917 [1,0,0,1,0,0|2,0,0]=4 442 B7R1.3 O=C1CCCCO1 CS-W013713 [1,0,0,1,0,0|1,0,1]=4 443 B7R1.3 O=C1CCCOC1 CS-D1576 [1,0,0,1,0,0|1,0,1]=4 444 B7R1.10 O=C1CC(CO)C1 CS-0045541 [1,0,0,1,0,0|1,0,1]=4 445 B7R1.12 CC1CC1C(=O)O CS-0072900 [1,0,0,1,0,0|1,0,1]=4 446 B7R1.12 C[C@@H]1C[C@H]1C(=O)O CS-0047824 [1,0,0,1,0,0|1,0,1]=4 447 B7R1.12 C[C@H]1C[C@@H]1C(=O)O CS-0089165 [1,0,0,1,0,0|1,0,1]=4 448 B7R1.12 O=C(O)C1CC1F CS-W006378 [1,0,0,1,0,0|1,0,1]=4 449 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS-0029963 [1,0,0,1,0,0|1,0,1]=4 450 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS-M3337 [1,0,0,1,0,0|1,0,1]=4 451 B7R1.12 O=C(O)[C@@H]1C[C@H]1F CS-0058705 [1,0,0,1,0,0|1,0,1]=4 452 B7R1.12 O=C(O)[C@@H]1C[C@H]1F CS-W000621 [1,0,0,1,0,0|1,0,1]=4 453 B7R1.12 O=C(O)[C@H]1C[C@@H]1F CS-0053630 [1,0,0,1,0,0|1,0,1]=4 454 B7R1.12 O=C(O)[C@H]1C[C@H]1F CS-0031485 [1,0,0,1,0,0|1,0,1]=4 455 B7R1.12 O=C(O)[C@H]1C[C@H]1F CS-W020398 [1,0,0,1,0,0|1,0,1]=4 456 B7R1.18 O=C(O)C1CCC1 CS-W011325 [1,0,0,1,0,0|1,0,1]=4 457 B7R1.18 O=C(O)C1CCN1 CS-M0178 [1,0,0,1,0,0|1,0,1]=4 458 B7R1.18 O=C(O)C1CCO1 CS-W006382 [1,0,0,1,0,0|0,0,1]=3 459 B7R1.18 O=C(O)C1CNC1 CS-0067915 [1,0,0,1,0,0|2,0,0]=4 460 B7R1.18 O=C(O)C1CNC1 CS-W019846 [1,0,0,1,0,0|2,0,0]=4 461 B7R1.18 O=C(O)[C@@H]1CCN1 CS-0031389 [1,0,0,1,0,0|1,0,1]=4 462 B7R1.18 O=C(O)[C@@H]1CCO1 CS-0148269 [1,0,0,1,0,0|0,0,1]=3 463 B7R1.18 O=C(O)[C@H]1CCN1 CS-W018478 [1,0,0,1,0,0|1,0,1]=4 464 B7R1.20 O=C(O)CC1CC1 CS-W011326 [1,0,0,1,0,0|1,0,1]=4 465 B9R1.35 N=C1NC(C(=O)O)CS1 CS-0044002 [0,0,0,1,0,1|2,0,0]=4 466 B9R1.35 NC(=O)C1CNC(=O)C1 CS-0036847 [0,0,0,1,0,1|2,0,0]=4 467 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 CS-0149998 [0,0,0,1,0,1|2,0,0]=4 468 B9R1.35 O=C(O)C1CCC(O)C1 CS-0112577 [0,0,0,1,0,1|1,0,1]=4 469 B9R1.35 O=C(O)[C@@H]1CSC(=S)N1 CS-0555276 [0,0,0,1,0,1|1,1,0]=4 470 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 CS-0101213 [0,0,0,1,0,1|1,0,1]=4 471 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 CS-W008928 [0,0,0,1,0,1|1,0,1]=4 472 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 CS-0028245 [0,0,0,1,0,1|1,0,1]=4 473 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 CS-W009077 [0,0,0,1,0,1|1,0,1]=4 474 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 CS-M0679 [0,0,0,1,0,1|1,0,1]=4 475 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 CS-0020162 [0,0,0,1,0,1|1,0,1]=4 476 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 CS-W003511 [0,0,0,1,0,1|1,0,1]=4 477 B9R1.35 O=C1CC(C(=O)O)CN1 CS-0050412 [0,0,0,1,0,1|1,0,0]=3 478 B9R1.35 O=C1CCC(C(=O)O)C1 CS-W001693 [0,0,0,1,0,1|1,0,0]=3 479 B9R1.35 O=C1CCC(C(=O)O)N1 CS-W013454 [0,0,0,1,0,1|1,0,0]=3 480 B9R1.35 O=C1CCC(C(=O)O)O1 CS-0129013 [0,0,0,1,0,1|0,0,0]=2 481 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 CS-M0659 [0,0,0,1,0,1|1,0,0]=3 482 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 CS-D0218 [0,0,0,1,0,1|0,0,0]=2 483 B9R1.35 O=C1CC[C@H](C(=O)O)N1 CS-W002304 [0,0,0,1,0,1|1,0,0]=3 484 B9R1.35 O=C1CC[C@H](C(=O)O)O1 CS-W021140 [0,0,0,1,0,1|0,0,0]=2 485 B9R1.35 O=C1CN[C@H](C(=O)O)C1 CS-0271190 [0,0,0,1,0,1|1,0,0]=3 486 B9R1.35 O=C1CN[C@H](C(=O)O)C1 CS-0476427 [0,0,0,1,0,1|1,0,0]=3 487 B9R1.35 O=C1C[C@H](C(=O)O)CN1 CS-0053257 [0,0,0,1,0,1|1,0,0]=3 488 B9R1.35 O=C1NCC(C(=O)O)N1 CS-0062204 [0,0,0,1,0,1|1,0,0]=3 489 B9R1.35 O=C1NC[C@@H](C(=O)O)N1 CS-0072318 [0,0,0,1,0,1|1,0,0]=3 490 B9R1.35 O=C1NC[C@@H](C(=O)O)O1 CS-0455875 [0,0,0,1,0,1|0,0,0]=2 491 B9R1.35 O=C1NC[C@H](C(=O)O)N1 CS-0527049 [0,0,0,1,0,1|1,0,0]=3 492 B9R1.35 O=C1N[C@H](C(=O)O)CS1 CS-0110970 [0,0,0,1,0,1|1,0,0]=3 493 B9R1.35 [C@@H]1(C(=O)O)CCC(=O)C1 CS-0044068 [0,0,0,1,0,1|1,0,0]=3 494 B9R1.35 [C@H]1(C(=O)O)CCC(=O)C1 CS-0044069 [0,0,0,1,0,1|1,0,0]=3 495 B9R1.35 [C@H]1(O)CN[C@@H](C(=O)O)C1 CS-W008129 [0,0,0,1,0,1|1,0,1]=4 496 B9R1.53 CC(=O)OC1CC(=O)N1 CS-W004456 [0,0,0,1,0,1|2,0,0]=4 497 B9R1.53 O=C(O)CC1CC(=O)C1 CS-0040780 [0,0,0,1,0,1|1,0,0]=3 498 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O CS-0053628 [0,0,0,1,0,1|0,0,0]=2 499 B9R1.82 C=C1CC(C(=O)OC)C1 CS-0046881 [0,1,0,1,0,0|2,0,0]=4 500 B9R1.82 COC(=O)C1CC(=O)C1 CS-W007372 [0,1,0,1,0,0|1,0,0]=3 501 B9R1.82 COC(=O)C1CC(O)C1 CS-0044067 [0,1,0,1,0,0|1,0,1]=4 502 B9R1.82 COC(=O)[C@H]1C[C@@H](O)C1 CS-0043491 [0,1,0,1,0,0|1,0,1]=4 503 B9R1.82 [C@H]1(O)C[C@H](C(=O)OC)C1 CS-W004965 [0,1,0,1,0,0|1,0,1]=4 504 B9R1.152 CC1(C(=O)O)CC(=O)C1 CS-0052446 [0,1,0,1,0,0|1,0,0]=3 505 B9R1.164 CC1(O)CC(C(=O)O)C1 CS-0051341 [0,1,0,1,0,0|1,0,1]=4 506 B9R1.164 C[C@]1(O)C[C@@H](C(=O)O)C1 CS-0058634 [0,1,0,1,0,0|1,0,1]=4 507 B5R0.5 C=C(Cl)C(=O)O CS-0187884 [0,0,0,0,2,0|2,0,0]=4 508 B5R0.5 C=C(F)C(=O)O CS-W005285 [0,0,0,0,2,0|2,0,0]=4 509 B5R0.5 CC(=O)C(=O)O CS-W020190 [0,0,0,0,2,0|1,0,0]=3 510 B5R0.5 CC(=O)C(=O)[O-] CS-W014944 [0,0,0,0,2,0|1,0,1]=4 511 B5R0.5 CC(=O)[13C](=O)O CS-0514226 [0,0,0,0,2,0|1,0,0]=3 512 B5R0.5 CC(O)C(=O)O CS-0013338 [0,0,0,0,2,0|1,0,1]=4 513 B5R0.5 CC(O)C(=O)O CS-0031116 [0,0,0,0,2,0|1,0,1]=4 514 B5R0.5 CC(O)C(=O)O CS-0310546 [0,0,0,0,2,0|1,0,1]=4 515 B5R0.5 C[C@H](O)C(=O)O CS-0015266 [0,0,0,0,2,0|1,0,1]=4 516 B5R0.5 NC(=O)C(=O)O CS-W013748 [0,0,0,0,2,0|1,0,0]=3 517 B5R0.5 NC(=O)C(N)=O CS-W016676 [0,0,0,0,2,0|2,0,0]=4 518 B5R0.5 NC(O)C(=O)O CS-0380752 [0,0,0,0,2,0|1,0,1]=4 519 B5R0.5 O=C(O)C(=O)O CS-0013716 [0,0,0,0,2,0|0,0,0]=2 520 B5R0.5 O=C(O)C(=O)O CS-0017264 [0,0,0,0,2,0|0,0,0]=2 521 B5R0.5 O=C(O)C(=O)O CS-0882464 [0,0,0,0,2,0|0,0,0]=2 522 B5R0.5 O=C(O)C(=O)O CS-W004907 [0,0,0,0,2,0|0,0,0]=2 523 B5R0.5 O=C([O-])C(=O)[O-] CS-0199246 [0,0,0,0,2,0|0,0,2]=4 524 B9R0.55 CC(=O)CCCCC(=O)O CS-W008210 [0,0,0,0,0,2|1,0,0]=3 525 B9R0.55 CC(=O)CCCOC(C)=O CS-0089169 [0,0,0,0,0,2|2,0,0]=4 526 B9R0.55 N=C(N)NCCCC(=O)O CS-0059514 [0,0,0,0,0,2|2,0,0]=4 527 B9R0.55 O=C(O)CCCCC(=O)O CS-W018238 [0,0,0,0,0,2|0,0,0]=2 528 B9R0.55 O=C(O)CSSCC(=O)O CS-0158473 [0,0,0,0,0,2|0,0,0]=2 529 B9R0.55 O=C(O)C\C=C\CC(=O)O CS-0099509 [0,0,0,0,0,2|0,0,0]=2 530 B9R0.55 O=C(O)\C=C/C=C\C(=O)O CS-W000800 [0,0,0,0,0,2|0,0,2]=4 531 B9R0.55 O=C(O)\C=C\C=C\C(=O)O CS-0059406 [0,0,0,0,0,2|0,0,2]=4