0 B7R0.6 CC(=CC=C(C)C)C CNP0084726.0 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.6 CC(=CCC(=O)O)C CNP0178388.0 [0,0,0,0,0,0|0,0,2]=2 2 B7R0.6 CC(=O)C=CC(=O)C CNP0303603.0 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 CC(=O)C=CC(=O)O CNP0237218.0 [0,0,0,0,0,0|1,0,1]=2 4 B7R0.6 CC(=O)C=CC(C)C CNP0282647.0 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.6 CC(=O)CCC(=O)O CNP0267906.0 [0,0,0,0,0,0|1,0,3]=4 6 B7R0.6 CC(=O)CCC(C)C CNP0109911.0 [0,0,0,0,0,0|1,0,2]=3 7 B7R0.6 CC(=O)COC(C)C CNP0500658.0 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.6 CC(=O)NCC(=O)O CNP0232085.0 [0,0,0,0,0,0|2,0,2]=4 9 B7R0.6 CC(=O)NCC(C)C CNP0330824.0 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.6 CC(=O)OCC(C)C CNP0233943.0 [0,0,0,0,0,0|2,0,1]=3 11 B7R0.6 CC(C)C=CC(=O)Cl CNP0373188.0 [0,0,0,0,0,0|1,0,0]=1 12 B7R0.6 CC(C)C=CC(=O)O CNP0205254.0 [0,0,0,0,0,0|0,0,0]=0 13 B7R0.6 CC(C)CCC(=O)Cl CNP0308408.0 [0,0,0,0,0,0|1,0,2]=3 14 B7R0.6 CC(C)CCC(=O)N CNP0148296.0 [0,0,0,0,0,0|1,0,2]=3 15 B7R0.6 CC(C)CCC(=O)O CNP0414918.0 [0,0,0,0,0,0|0,0,2]=2 16 B7R0.6 CC(O)C=CC(C)O CNP0301514.0 [0,0,0,0,0,0|2,0,1]=3 17 B7R0.6 CC(O)COC(C)C CNP0503370.0 [0,0,0,0,0,0|2,0,2]=4 18 B7R0.6 CS(C)CCC(=O)O CNP0168459.0 [0,0,0,0,0,0|1,0,2]=3 19 B7R0.6 C[C@H](O)CCC(=O)O CNP0154959.1 [0,0,0,0,0,0|1,0,2]=3 20 B7R0.6 C[NH+](C)CCC(=O)[O-] CNP0361663.0 [0,0,0,0,0,0|1,0,3]=4 21 B7R0.6 C[S+](C)CCC(=O)O CNP0349807.0 [0,0,0,0,0,0|1,0,2]=3 22 B7R0.6 C[S+](C)CCC(=O)O CNP0550706.0 [0,0,0,0,0,0|1,0,2]=3 23 B7R0.6 C[S+](C)CCC(=O)[O-] CNP0152869.0 [0,0,0,0,0,0|1,0,3]=4 24 B7R0.6 C[S+](C)CCC(=O)[O-] CNP0540473.0 [0,0,0,0,0,0|1,0,3]=4 25 B7R0.6 C[S@+]([O-])CCC(=O)O CNP0497394.1 [0,0,0,0,0,0|2,0,2]=4 26 B7R0.6 C[S](C)CCC(=O)O CNP0603322.0 [0,0,0,0,0,0|1,0,2]=3 27 B7R0.6 N=C(N)C=CC(=O)O CNP0421555.0 [0,0,0,0,0,0|2,0,1]=3 28 B7R0.6 N=C(O)C=CC(=O)O CNP0546682.0 [0,0,0,0,0,0|2,0,1]=3 29 B7R0.6 NC(=CC=C(N)O)O CNP0445751.0 [0,0,0,0,0,0|3,0,1]=4 30 B7R0.6 NC(=O)C=CC(=O)N CNP0214096.0 [0,0,0,0,0,0|3,0,1]=4 31 B7R0.6 NC(=O)C=CC(=O)O CNP0299428.0 [0,0,0,0,0,0|2,0,1]=3 32 B7R0.6 O=C(O)C=CC(=O)O CNP0289193.0 [0,0,0,0,0,0|2,0,1]=3 33 B7R0.6 O=C([O-])C=CC(=O)O CNP0594402.0 [0,0,0,0,0,0|2,0,1]=3 34 B7R0.6 O=C([O-])C=CC(=O)[O-] CNP0497869.0 [0,0,0,0,0,0|2,0,2]=4 35 B7R0.6 O=C([O-])C=CC(=O)[O-] CNP0507497.0 [0,0,0,0,0,0|2,0,2]=4 36 B7R0.6 O=C([O-])C=CC(=O)[O-] CNP0533924.0 [0,0,0,0,0,0|2,0,2]=4 37 B7R0.6 O=C([O-])C=CC(=O)[O-] CNP0554203.0 [0,0,0,0,0,0|2,0,2]=4 38 B7R0.6 O=C([O-])C=CC(=O)[O-] CNP0574790.0 [0,0,0,0,0,0|2,0,2]=4 39 B6R0.4 C=CC=CC(=O)O CNP0076475.0 [1,0,0,0,0,0|0,0,2]=3 40 B6R0.4 C=CCSC(C)C CNP0309084.0 [1,0,0,0,0,0|2,0,1]=4 41 B6R0.4 CC(=CCC=O)C CNP0094675.0 [1,0,0,0,0,0|0,0,2]=3 42 B6R0.4 CC(=CCCO)C CNP0410779.0 [1,0,0,0,0,0|0,0,3]=4 43 B6R0.4 CC(C)C=CC=O CNP0003528.0 [1,0,0,0,0,0|0,0,0]=1 44 B6R0.4 CC(C)CC#CO CNP0482838.0 [1,0,0,0,0,0|0,0,3]=4 45 B6R0.4 CC(C)CC=NO CNP0235743.0 [1,0,0,0,0,0|1,0,1]=3 46 B6R0.4 CC(C)CCC=O CNP0198082.0 [1,0,0,0,0,0|0,0,2]=3 47 B6R0.4 CC(C)CCCO CNP0344466.0 [1,0,0,0,0,0|0,0,3]=4 48 B6R0.4 CC(C)CNC=O CNP0473867.0 [1,0,0,0,0,0|1,0,1]=3 49 B6R0.4 CC(C)COC=O CNP0232692.0 [1,0,0,0,0,0|1,0,1]=3 50 B6R0.4 CC(C)CON=O CNP0224607.0 [1,0,0,0,0,0|2,0,1]=4 51 B6R0.4 CC(C)NCCO CNP0141461.0 [1,0,0,0,0,0|1,0,2]=4 52 B6R0.4 CC(C)OCCO CNP0079907.0 [1,0,0,0,0,0|1,0,2]=4 53 B6R0.4 CC=CC=C(C)C CNP0318303.0 [1,0,0,0,0,0|1,0,1]=3 54 B6R0.4 CC=CCC(=O)O CNP0610144.0 [1,0,0,0,0,0|0,0,2]=3 55 B6R0.4 CC=CCC(C)C CNP0081831.0 [1,0,0,0,0,0|1,0,1]=3 56 B6R0.4 CC=CCC(C)O CNP0217280.0 [1,0,0,0,0,0|2,0,1]=4 57 B6R0.4 CCC=CC(=O)C CNP0129352.0 [1,0,0,0,0,0|1,0,0]=2 58 B6R0.4 CCC=CC(=O)O CNP0185292.0 [1,0,0,0,0,0|0,0,0]=1 59 B6R0.4 CCCC=C(C)O CNP0268446.0 [1,0,0,0,0,0|1,0,1]=3 60 B6R0.4 CCCCC(=O)C CNP0194685.0 [1,0,0,0,0,0|1,0,2]=4 61 B6R0.4 CCCCC(=O)N CNP0248834.0 [1,0,0,0,0,0|1,0,2]=4 62 B6R0.4 CCCCC(=O)O CNP0144818.0 [1,0,0,0,0,0|0,0,2]=3 63 B6R0.4 CCCC[11C](=O)O CNP0540258.0 [1,0,0,0,0,0|0,0,2]=3 64 B6R0.4 CCCNC(=O)C CNP0115400.0 [1,0,0,0,0,0|2,0,1]=4 65 B6R0.4 CCCOC(=O)C CNP0274142.0 [1,0,0,0,0,0|2,0,1]=4 66 B6R0.4 CCCSC(=O)C CNP0076500.0 [1,0,0,0,0,0|2,0,1]=4 67 B6R0.4 CCNCC(=O)O CNP0076362.0 [1,0,0,0,0,0|1,0,1]=3 68 B6R0.4 CCOCC(=O)N CNP0329352.0 [1,0,0,0,0,0|2,0,1]=4 69 B6R0.4 CCOCC(=O)O CNP0229583.0 [1,0,0,0,0,0|1,0,1]=3 70 B6R0.4 CNCCC(=O)O CNP0502963.0 [1,0,0,0,0,0|1,0,2]=4 71 B6R0.4 CSC=CC(=O)N CNP0140289.0 [1,0,0,0,0,0|2,0,0]=3 72 B6R0.4 CSC=CC(=O)O CNP0140653.0 [1,0,0,0,0,0|1,0,0]=2 73 B6R0.4 CSCCC(=O)O CNP0143779.0 [1,0,0,0,0,0|1,0,2]=4 74 B6R0.4 C[S+](C)CCC=O CNP0136791.0 [1,0,0,0,0,0|1,0,2]=4 75 B6R0.4 C[S@+]([O-])/C=C/CO CNP0531356.1 [1,0,0,0,0,0|2,0,1]=4 76 B6R0.4 C[S@@+]([O-])/C=C/CO CNP0531356.2 [1,0,0,0,0,0|2,0,1]=4 77 B6R0.4 C[S@H+]([O-])/C=C/CO CNP0529781.1 [1,0,0,0,0,0|2,0,1]=4 78 B6R0.4 NCC=CC(=O)O CNP0250683.0 [1,0,0,0,0,0|1,0,0]=2 79 B6R0.4 NCCCC(=O)O CNP0116256.0 [1,0,0,0,0,0|1,0,2]=4 80 B6R0.4 O=C(O)C=CCO CNP0097506.0 [1,0,0,0,0,0|1,0,0]=2 81 B6R0.4 O=C(O)CCCO CNP0236331.0 [1,0,0,0,0,0|1,0,2]=4 82 B8R0.9 CC(=NO)CCC(C)C CNP0165038.0 [0,1,0,0,0,0|1,0,2]=4 83 B8R0.9 CC(=O)C=CC(=O)CO CNP0106535.0 [0,1,0,0,0,0|1,0,1]=3 84 B8R0.9 CCC(=O)C=CC(=O)C CNP0247275.0 [0,1,0,0,0,0|2,0,1]=4 85 B8R0.9 CCC(=O)CC=C(C)C CNP0559660.0 [0,1,0,0,0,0|1,0,2]=4 86 B8R0.9 CCC(=O)CCC(C)C CNP0542568.0 [0,1,0,0,0,0|1,0,2]=4 87 B8R0.9 CCC(=O)OCC(C)C CNP0246924.0 [0,1,0,0,0,0|2,0,1]=4 88 B8R0.9 CCC(C)C=CC(=O)C CNP0546315.0 [0,1,0,0,0,0|1,0,0]=2 89 B8R0.9 CCC(C)CCC(=O)C CNP0351126.0 [0,1,0,0,0,0|1,0,2]=4 90 B8R0.9 CCC(O)C=CC(=O)O CNP0352408.0 [0,1,0,0,0,0|1,0,0]=2 91 B8R0.9 CC[C@@H](C)/C=C/C(=O)O CNP0190272.2 [0,1,0,0,0,0|0,0,0]=1 92 B8R0.9 CC[C@@H](C)COC(=O)C CNP0147650.2 [0,1,0,0,0,0|2,0,1]=4 93 B8R0.9 CC[C@@H](N)CCC(=O)O CNP0584054.1 [0,1,0,0,0,0|1,0,2]=4 94 B8R0.9 CC[C@@H](O)C=CC(=O)O CNP0352408.1 [0,1,0,0,0,0|1,0,0]=2 95 B8R0.9 CC[C@H](C)/C=C/C(=O)O CNP0190272.1 [0,1,0,0,0,0|0,0,0]=1 96 B8R0.9 CC[C@H](C)CCC(=O)O CNP0326615.1 [0,1,0,0,0,0|0,0,2]=3 97 B8R0.9 CC[C@H](C)COC(=O)C CNP0147650.1 [0,1,0,0,0,0|2,0,1]=4 98 B8R0.9 CNC(=O)/C=C/[S@@+](C)[O-] CNP0536692.1 [0,1,0,0,0,0|3,0,0]=4 99 B8R0.9 CNC(=O)/C=C/[S@@H+](C)[O-] CNP0584087.2 [0,1,0,0,0,0|3,0,0]=4 100 B8R0.9 CNC(=O)/C=C\[S@@+](C)[O-] CNP0536692.2 [0,1,0,0,0,0|3,0,0]=4 101 B8R0.9 CNC(=O)/C=C\[S@@H+](C)[O-] CNP0584087.1 [0,1,0,0,0,0|3,0,0]=4 102 B8R0.9 COC(=O)C=CC(=O)N CNP0302670.0 [0,1,0,0,0,0|2,0,1]=4 103 B8R0.9 COC(=O)C=CC(=O)O CNP0273242.0 [0,1,0,0,0,0|1,0,1]=3 104 B8R0.9 COC(=O)CC=C(C)C CNP0248108.0 [0,1,0,0,0,0|0,0,2]=3 105 B8R0.9 COC(=O)CCC(C)C CNP0318638.0 [0,1,0,0,0,0|0,0,2]=3 106 B8R0.9 CSC(=O)CCC(C)C CNP0017780.0 [0,1,0,0,0,0|0,1,2]=4 107 B8R0.9 NC[C@@H](N)CCC(=O)O CNP0280989.1 [0,1,0,0,0,0|1,0,2]=4 108 B8R0.9 NC[C@@H](O)CCC(=O)O CNP0204037.1 [0,1,0,0,0,0|1,0,2]=4 109 B8R0.9 NC[C@H](N)CCC(=O)O CNP0280989.2 [0,1,0,0,0,0|1,0,2]=4 110 B8R0.9 O=C(O)CC[C@H](O)CO CNP0251950.1 [0,1,0,0,0,0|1,0,2]=4 111 B8R0.23 C=C(CC(=O)O)C(C)C CNP0058320.0 [0,1,0,0,0,0|0,0,1]=2 112 B8R0.23 CC(=CC(=O)Cl)C(C)C CNP0257848.0 [0,1,0,0,0,0|1,0,0]=2 113 B8R0.23 CC(=CC(=O)N)C(=O)O CNP0166908.0 [0,1,0,0,0,0|2,0,1]=4 114 B8R0.23 CC(=CC(=O)O)C(=O)O CNP0236669.0 [0,1,0,0,0,0|2,0,1]=4 115 B8R0.23 CC(=CC(=O)O)C(C)C CNP0219059.0 [0,1,0,0,0,0|0,0,0]=1 116 B8R0.23 CC(=CC(C)C)C(=O)O CNP0002603.0 [0,1,0,0,0,0|0,0,0]=1 117 B8R0.23 CC(=O)C(=O)CC(C)C CNP0131749.0 [0,1,0,0,0,0|1,0,1]=3 118 B8R0.23 CC(=O)C(O)CC(C)C CNP0003259.0 [0,1,0,0,0,0|1,0,2]=4 119 B8R0.23 CC(=O)C=C(C)C(C)C CNP0033202.0 [0,1,0,0,0,0|1,0,0]=2 120 B8R0.23 CC(=O)CC(=O)C(=O)O CNP0082978.0 [0,1,0,0,0,0|1,0,2]=4 121 B8R0.23 CC(=O)CC(=O)C(C)C CNP0109827.0 [0,1,0,0,0,0|1,0,1]=3 122 B8R0.23 CC(=O)CC(=O)N(C)C CNP0333027.0 [0,1,0,0,0,0|2,0,1]=4 123 B8R0.23 CC(=O)CC(S)C(C)C CNP0610501.0 [0,1,0,0,0,0|1,0,2]=4 124 B8R0.23 CC(C)CC(=O)C(=O)O CNP0271985.0 [0,1,0,0,0,0|0,0,1]=2 125 B8R0.23 CC(C)CC(=O)C(C)O CNP0003258.0 [0,1,0,0,0,0|1,0,2]=4 126 B8R0.23 CC(C)C[C@@H](N)C(=O)N CNP0135603.3 [0,1,0,0,0,0|1,0,2]=4 127 B8R0.23 CC(C)C[C@@H](N)C(=O)O CNP0201141.2 [0,1,0,0,0,0|0,0,2]=3 128 B8R0.23 CC(C)C[C@@H](O)C(=O)O CNP0270190.1 [0,1,0,0,0,0|0,0,2]=3 129 B8R0.23 CC(C)C[C@H](N)C(=O)N CNP0135603.2 [0,1,0,0,0,0|1,0,2]=4 130 B8R0.23 CC(C)C[C@H](N)C(=O)O CNP0201141.1 [0,1,0,0,0,0|0,0,2]=3 131 B8R0.23 CC(C)C[C@H](O)C(=O)O CNP0270190.2 [0,1,0,0,0,0|0,0,2]=3 132 B8R0.23 CC(C)[C@@H](N)CC(=O)O CNP0294752.1 [0,1,0,0,0,0|0,0,2]=3 133 B8R0.23 CC(C)[C@H](O)CC(=O)O CNP0314965.1 [0,1,0,0,0,0|0,0,2]=3 134 B8R0.23 CC(O)C(N)CC(=O)O CNP0415810.0 [0,1,0,0,0,0|1,0,2]=4 135 B8R0.23 CC(O)CC(=O)C(=O)O CNP0082912.0 [0,1,0,0,0,0|1,0,1]=3 136 B8R0.23 CN(C)C[C@H](N)C(=O)O CNP0374568.1 [0,1,0,0,0,0|1,0,2]=4 137 B8R0.23 CN(O)C(=O)NC(=O)O CNP0303620.0 [0,1,0,0,0,0|3,0,0]=4 138 B8R0.23 C[C@@H](O)C[C@@H](N)C(=O)O CNP0191849.1 [0,1,0,0,0,0|1,0,2]=4 139 B8R0.23 C[C@@H](O)C[C@H](N)C(=O)O CNP0191849.2 [0,1,0,0,0,0|1,0,2]=4 140 B8R0.23 C[C@H](Cl)C[C@H](N)C(=O)O CNP0194801.1 [0,1,0,0,0,0|1,0,2]=4 141 B8R0.23 C[C@H](N)C[C@@H](N)C(=O)O CNP0252327.1 [0,1,0,0,0,0|1,0,2]=4 142 B8R0.23 C[C@H](O)C[C@H](N)C(=O)O CNP0191849.3 [0,1,0,0,0,0|1,0,2]=4 143 B8R0.23 O=C(O)C=C(O)C(=O)O CNP0279115.0 [0,1,0,0,0,0|2,0,1]=4 144 B8R0.29 CC(=O)C=CC(C)(C)O CNP0364954.0 [0,1,0,0,0,0|1,0,0]=2 145 B8R0.29 CC(C)(O)C=CC(=O)O CNP0293177.0 [0,1,0,0,0,0|0,0,0]=1 146 B8R0.29 C[C@@H](O)/C=C/C(C)(C)O CNP0384905.1 [0,1,0,0,0,0|1,0,1]=3 147 B8R1.3 CC1=CC=C(C=C1)O CNP0267550.0 [0,0,0,1,0,0|1,0,2]=4 148 B8R1.3 CC1=CC=C(C=N1)O CNP0164492.0 [0,0,0,1,0,0|2,0,1]=4 149 B8R1.3 CC1=CC=C(N=C1)O CNP0541416.0 [0,0,0,1,0,0|1,0,2]=4 150 B8R1.3 CC1=CCC(=O)CC1 CNP0134778.0 [0,0,0,1,0,0|1,0,2]=4 151 B8R1.3 CC1=CNC(=O)C=C1 CNP0085670.0 [0,0,0,1,0,0|1,0,2]=4 152 B8R1.3 CC1CCC(=O)CC1 CNP0165916.0 [0,0,0,1,0,0|1,0,2]=4 153 B8R1.3 CC1CCC(=O)CO1 CNP0611860.0 [0,0,0,1,0,0|2,0,1]=4 154 B8R1.3 O=C1C=CC(=O)CC1 CNP0076081.0 [0,0,0,1,0,0|2,0,1]=4 155 B8R1.3 O=C1C=CC(=O)OC1 CNP0611320.0 [0,0,0,1,0,0|1,0,1]=3 156 B8R1.3 O=C1C=C[C@@H](CN1)O CNP0420822.2 [0,0,0,1,0,0|2,0,0]=3 157 B8R1.3 O=C1C=C[C@H](CN1)O CNP0420822.1 [0,0,0,1,0,0|2,0,0]=3 158 B8R1.51 CC1(C=CC(=O)C1)C CNP0075974.0 [0,0,0,1,0,0|1,0,0]=2 159 B8R1.51 CC1(C=CC(=O)O1)C CNP0375337.0 [0,0,0,1,0,0|0,0,0]=1 160 B8R1.51 CC1(CN=C(O1)S)C CNP0527716.0 [0,0,0,1,0,0|1,1,1]=4 161 B8R1.51 CC1(CNC(=S)O1)C CNP0263248.0 [0,0,0,1,0,0|1,1,1]=4 162 B8R1.51 CC1(COC(=O)C1)C CNP0084721.0 [0,0,0,1,0,0|2,0,1]=4 163 B8R1.77 CC1(N[C@@H]1C(=O)O)C CNP0357340.1 [0,0,0,1,0,0|1,0,1]=3 164 B6R0.2 CC(=CC(=O)Cl)C CNP0301599.0 [0,0,0,0,1,0|1,0,1]=3 165 B6R0.2 CC(=CC(=O)N)C CNP0186116.0 [0,0,0,0,1,0|1,0,1]=3 166 B6R0.2 CC(=CC(=O)O)C CNP0191929.0 [0,0,0,0,1,0|0,0,1]=2 167 B6R0.2 CC(=CC(=O)O)O CNP0487751.0 [0,0,0,0,1,0|1,0,1]=3 168 B6R0.2 CC(=CC(C)C)C CNP0084966.0 [0,0,0,0,1,0|2,0,0]=3 169 B6R0.2 CC(=C[13C](=O)C)C CNP0541964.0 [0,0,0,0,1,0|1,0,1]=3 170 B6R0.2 CC(=O)C=C(C)C CNP0258331.0 [0,0,0,0,1,0|1,0,1]=3 171 B6R0.2 CC(=O)C=C(C)O CNP0344390.0 [0,0,0,0,1,0|2,0,1]=4 172 B6R0.2 CC(=O)CC(=O)O CNP0286292.0 [0,0,0,0,1,0|1,0,2]=4 173 B6R0.2 CC(=O)CC(C)C CNP0178924.0 [0,0,0,0,1,0|1,0,1]=3 174 B6R0.2 CC(=O)C[C@@H](C)O CNP0209002.1 [0,0,0,0,1,0|2,0,1]=4 175 B6R0.2 CC(=O)C[C@H](C)O CNP0209002.2 [0,0,0,0,1,0|2,0,1]=4 176 B6R0.2 CC(=O)OC(C)C CNP0234567.0 [0,0,0,0,1,0|2,0,0]=3 177 B6R0.2 CC(=S)OC(C)C CNP0539735.0 [0,0,0,0,1,0|2,1,0]=4 178 B6R0.2 CC(Br)C=C(Br)Br CNP0435859.0 [0,0,0,0,1,0|3,0,0]=4 179 B6R0.2 CC(C)CC(=O)N CNP0512695.0 [0,0,0,0,1,0|1,0,1]=3 180 B6R0.2 CC(C)CC(C)O CNP0493734.0 [0,0,0,0,1,0|1,0,2]=4 181 B6R0.2 CC(C)NC(=O)N CNP0331187.0 [0,0,0,0,1,0|2,0,0]=3 182 B6R0.2 CC(C)NC(=S)N CNP0284249.0 [0,0,0,0,1,0|2,1,0]=4 183 B6R0.2 CC(C)SC(=N)N CNP0584188.0 [0,0,0,0,1,0|3,0,0]=4 184 B6R0.2 CC(O)CC(=O)N CNP0217857.0 [0,0,0,0,1,0|2,0,1]=4 185 B6R0.2 CN(C)CC(=O)Cl CNP0017846.0 [0,0,0,0,1,0|2,0,1]=4 186 B6R0.2 CN(C)CC(=O)N CNP0045146.0 [0,0,0,0,1,0|2,0,1]=4 187 B6R0.2 CN(C)CC(=O)O CNP0175140.0 [0,0,0,0,1,0|1,0,1]=3 188 B6R0.2 C[C@@H](N)CC(=O)O CNP0287180.2 [0,0,0,0,1,0|1,0,1]=3 189 B6R0.2 C[C@@H](O)CC(=O)O CNP0161860.1 [0,0,0,0,1,0|1,0,1]=3 190 B6R0.2 C[C@H](N)CC(=O)O CNP0287180.1 [0,0,0,0,1,0|1,0,1]=3 191 B6R0.2 C[C@H](O)CC(=O)O CNP0161860.2 [0,0,0,0,1,0|1,0,1]=3 192 B6R0.2 C[C@H]([13CH3])CC(=O)O CNP0175489.1 [0,0,0,0,1,0|0,0,1]=2 193 B6R0.2 C[C](C)CC(=O)O CNP0606523.0 [0,0,0,0,1,0|0,0,2]=3 194 B6R0.2 C[S+](C)CC(=O)O CNP0149325.0 [0,0,0,0,1,0|1,0,1]=3 195 B6R0.2 C[S+](C)CC(=O)[O-] CNP0153505.0 [0,0,0,0,1,0|1,0,2]=4 196 B6R0.2 O=C(O)C=C(Br)Br CNP0377910.0 [0,0,0,0,1,0|2,0,1]=4 197 B6R0.2 O=C(O)C=C(Cl)Cl CNP0345285.0 [0,0,0,0,1,0|2,0,1]=4 198 B6R0.2 O=C(O)C=C(I)I CNP0227378.0 [0,0,0,0,1,0|2,0,1]=4 199 B8R0.28 CC(=CC=CC(C)C)C CNP0313251.0 [0,0,0,0,0,1|2,0,0]=3 200 B8R0.28 CC(=CCC=C(C)C)C CNP0564316.0 [0,0,0,0,0,1|2,0,1]=4 201 B8R0.28 CC(=CCNC(=O)N)C CNP0278805.0 [0,0,0,0,0,1|1,0,2]=4 202 B8R0.28 CC(=O)C#CC=C(C)C CNP0173705.0 [0,0,0,0,0,1|1,0,2]=4 203 B8R0.28 CC(=O)C=CC=C(C)C CNP0275973.0 [0,0,0,0,0,1|1,0,1]=3 204 B8R0.28 CC(=O)C=CCC(C)C CNP0400137.0 [0,0,0,0,0,1|1,0,0]=2 205 B8R0.28 CC(=O)CCC=C(C)C CNP0330890.0 [0,0,0,0,0,1|1,0,2]=4 206 B8R0.28 CC(=O)CCCC(C)C CNP0354382.0 [0,0,0,0,0,1|1,0,2]=4 207 B8R0.28 CC(=O)NCCC(C)C CNP0189958.0 [0,0,0,0,0,1|1,0,2]=4 208 B8R0.28 CC(=O)OCC=C(C)C CNP0164397.0 [0,0,0,0,0,1|1,0,2]=4 209 B8R0.28 CC(=O)OCCC(C)C CNP0303079.0 [0,0,0,0,0,1|1,0,2]=4 210 B8R0.28 CC(=O)SCC=C(C)C CNP0138994.0 [0,0,0,0,0,1|1,0,2]=4 211 B8R0.28 CC(C)C=CCC(=O)O CNP0441019.0 [0,0,0,0,0,1|0,0,0]=1 212 B8R0.28 CC(C)CCCC(=O)N CNP0540876.0 [0,0,0,0,0,1|1,0,2]=4 213 B8R0.28 CC(C)CCCC(=O)O CNP0255582.0 [0,0,0,0,0,1|0,0,2]=3 214 B8R0.28 CC(C)CCCC(=O)S CNP0536483.0 [0,0,0,0,0,1|0,1,2]=4 215 B8R0.28 CC(O)CC=CC(=O)O CNP0482180.0 [0,0,0,0,0,1|1,0,0]=2 216 B8R0.28 CN(C)CCCC(=O)O CNP0321126.0 [0,0,0,0,0,1|1,0,2]=4 217 B8R0.28 C[C@@H](O)CCCC(=O)O CNP0082052.1 [0,0,0,0,0,1|1,0,2]=4 218 B8R0.28 N=C(N)SC=CC(=O)O CNP0031971.0 [0,0,0,0,0,1|2,0,1]=4 219 B8R0.28 NC(=O)NC=CC(=O)O CNP0395039.0 [0,0,0,0,0,1|2,0,1]=4 220 B8R0.28 O=C(O)C=CCC(=O)O CNP0111503.0 [0,0,0,0,0,1|2,0,1]=4 221 B5R0.1 C=C(C)C=CC CNP0348667.0 [2,0,0,0,0,0|2,0,0]=4 222 B5R0.1 C=C(O)CCC CNP0003382.0 [2,0,0,0,0,0|1,0,1]=4 223 B5R0.1 C=CC=C(C)C CNP0130651.0 [2,0,0,0,0,0|0,0,1]=3 224 B5R0.1 C=CCC(=O)O CNP0172155.0 [2,0,0,0,0,0|0,0,2]=4 225 B5R0.1 C=CCC(C)C CNP0293683.0 [2,0,0,0,0,0|0,0,1]=3 226 B5R0.1 C=CCC(C)O CNP0594112.0 [2,0,0,0,0,0|1,0,1]=4 227 B5R0.1 C=COC(C)C CNP0491165.0 [2,0,0,0,0,0|1,0,0]=3 228 B5R0.1 CC(=CC=O)C CNP0325416.0 [2,0,0,0,0,0|0,0,1]=3 229 B5R0.1 CC(=CCO)C CNP0241702.0 [2,0,0,0,0,0|0,0,2]=4 230 B5R0.1 CC(C)C=CO CNP0546358.0 [2,0,0,0,0,0|0,0,0]=2 231 B5R0.1 CC(C)C=NO CNP0180575.0 [2,0,0,0,0,0|1,0,0]=3 232 B5R0.1 CC(C)CC=O CNP0200023.0 [2,0,0,0,0,0|0,0,1]=3 233 B5R0.1 CC(C)CCO CNP0115711.0 [2,0,0,0,0,0|0,0,2]=4 234 B5R0.1 CC(C)CNO CNP0343206.0 [2,0,0,0,0,0|1,0,1]=4 235 B5R0.1 CC(C)N=C=O CNP0495487.0 [2,0,0,0,0,0|1,0,1]=4 236 B5R0.1 CC(C)OC=O CNP0079775.0 [2,0,0,0,0,0|1,0,0]=3 237 B5R0.1 CC=CC(=N)S CNP0609462.0 [2,0,0,0,0,0|1,1,0]=4 238 B5R0.1 CC=CC(=O)C CNP0158055.0 [2,0,0,0,0,0|1,0,0]=3 239 B5R0.1 CC=CC(=O)Cl CNP0018733.0 [2,0,0,0,0,0|1,0,0]=3 240 B5R0.1 CC=CC(=O)N CNP0376163.0 [2,0,0,0,0,0|1,0,0]=3 241 B5R0.1 CC=CC(=O)O CNP0379669.0 [2,0,0,0,0,0|0,0,0]=2 242 B5R0.1 CC=CC(=O)S CNP0128183.0 [2,0,0,0,0,0|0,1,0]=3 243 B5R0.1 CC=CC(=S)N CNP0219494.0 [2,0,0,0,0,0|1,1,0]=4 244 B5R0.1 CC=CC(C)C CNP0513218.0 [2,0,0,0,0,0|0,0,1]=3 245 B5R0.1 CC=CC(C)O CNP0150168.0 [2,0,0,0,0,0|1,0,1]=4 246 B5R0.1 CC=CS(=S)O CNP0498878.0 [2,0,0,0,0,0|1,1,0]=4 247 B5R0.1 CCC=C(C)C CNP0331653.0 [2,0,0,0,0,0|2,0,0]=4 248 B5R0.1 CCC=C(C)O CNP0225775.0 [2,0,0,0,0,0|1,0,0]=3 249 B5R0.1 CCCC(=O)C CNP0169448.0 [2,0,0,0,0,0|1,0,1]=4 250 B5R0.1 CCCC(=O)N CNP0115101.0 [2,0,0,0,0,0|1,0,1]=4 251 B5R0.1 CCCC(=O)O CNP0259447.0 [2,0,0,0,0,0|0,0,1]=3 252 B5R0.1 CCCC(=O)[O-] CNP0521413.0 [2,0,0,0,0,0|0,0,2]=4 253 B5R0.1 CCNC(=O)C CNP0260078.0 [2,0,0,0,0,0|2,0,0]=4 254 B5R0.1 CCOC(=O)C CNP0322418.0 [2,0,0,0,0,0|2,0,0]=4 255 B5R0.1 CCOC(=O)N CNP0336700.0 [2,0,0,0,0,0|2,0,0]=4 256 B5R0.1 CCOC(=O)O CNP0166515.0 [2,0,0,0,0,0|1,0,0]=3 257 B5R0.1 CCO[13C](=O)C CNP0577601.0 [2,0,0,0,0,0|2,0,0]=4 258 B5R0.1 CCSC(=O)C CNP0274861.0 [2,0,0,0,0,0|2,0,0]=4 259 B5R0.1 CN=CC(C)C CNP0149349.0 [2,0,0,0,0,0|1,0,1]=4 260 B5R0.1 CNCC(=O)O CNP0307073.0 [2,0,0,0,0,0|1,0,1]=4 261 B5R0.1 CNCC(=O)O CNP0563704.0 [2,0,0,0,0,0|1,0,1]=4 262 B5R0.1 COCC(=O)O CNP0343219.0 [2,0,0,0,0,0|1,0,1]=4 263 B5R0.1 CSCC(=O)O CNP0447839.0 [2,0,0,0,0,0|1,0,1]=4 264 B5R0.1 C[C@@H](O)CC=O CNP0197470.1 [2,0,0,0,0,0|1,0,1]=4 265 B5R0.1 C[Se]CC(=O)O CNP0526449.0 [2,0,0,0,0,0|1,0,1]=4 266 B5R0.1 C[Te]CC(=O)O CNP0537189.0 [2,0,0,0,0,0|1,0,1]=4 267 B5R0.1 NC(=O)C=CI CNP0204270.0 [2,0,0,0,0,0|2,0,0]=4 268 B5R0.1 NCCC(=O)O CNP0226336.0 [2,0,0,0,0,0|1,0,1]=4 269 B5R0.1 O=C(O)C=CBr CNP0310992.0 [2,0,0,0,0,0|1,0,0]=3 270 B5R0.1 O=C(O)C=CCl CNP0293481.0 [2,0,0,0,0,0|1,0,0]=3 271 B5R0.1 O=C(O)C=CI CNP0239582.0 [2,0,0,0,0,0|1,0,0]=3 272 B5R0.1 O=C(O)C=NO CNP0286362.0 [2,0,0,0,0,0|2,0,0]=4 273 B5R0.1 O=C(O)CCO CNP0228379.0 [2,0,0,0,0,0|1,0,1]=4 274 B5R0.1 O=C(O)CCS CNP0097385.0 [2,0,0,0,0,0|1,0,1]=4 275 B5R0.1 O=CCC(=O)O CNP0149091.0 [2,0,0,0,0,0|1,0,1]=4 276 B5R0.2 C=CC=CC=O CNP0022566.0 [2,0,0,0,0,0|0,0,2]=4 277 B5R0.2 C=CC=CCC CNP0495438.0 [2,0,0,0,0,0|1,0,0]=3 278 B5R0.2 CC=CC=CC CNP0611428.0 [2,0,0,0,0,0|1,0,1]=4 279 B5R0.2 CC=CCC=O CNP0167409.0 [2,0,0,0,0,0|0,0,2]=4 280 B5R0.2 CC=CCCC CNP0419577.0 [2,0,0,0,0,0|1,0,1]=4 281 B5R0.2 CCC=CC#N CNP0080058.0 [2,0,0,0,0,0|1,0,1]=4 282 B5R0.2 CCC=CC=O CNP0328747.0 [2,0,0,0,0,0|0,0,0]=2 283 B5R0.2 CCC=CCO CNP0239009.0 [2,0,0,0,0,0|0,0,1]=3 284 B5R0.2 CCC=CSC CNP0068372.0 [2,0,0,0,0,0|2,0,0]=4 285 B5R0.2 CCC=CSO CNP0458289.0 [2,0,0,0,0,0|1,0,0]=3 286 B5R0.2 CCCC=CO CNP0247153.0 [2,0,0,0,0,0|0,0,1]=3 287 B5R0.2 CCCC=NO CNP0071145.0 [2,0,0,0,0,0|1,0,1]=4 288 B5R0.2 CCCCC=O CNP0361186.0 [2,0,0,0,0,0|0,0,2]=4 289 B5R0.2 CCCOC=O CNP0326097.0 [2,0,0,0,0,0|1,0,1]=4 290 B5R0.2 O=CC=CCO CNP0112016.0 [2,0,0,0,0,0|1,0,0]=3 291 B5R0.2 OCC=CCO CNP0296138.0 [2,0,0,0,0,0|1,0,1]=4 292 B7R0.2 C=CC(=O)NC(C)C CNP0414888.0 [1,1,0,0,0,0|2,0,0]=4 293 B7R0.2 CC(=CC(C)C)C=O CNP0076574.0 [1,1,0,0,0,0|0,0,0]=2 294 B7R0.2 CC(C)CC(N)C=O CNP0502927.0 [1,1,0,0,0,0|0,0,2]=4 295 B7R0.2 CC(C)CC(N)C=O CNP0510216.0 [1,1,0,0,0,0|0,0,2]=4 296 B7R0.2 CC(C)CC(N)C=O CNP0549122.0 [1,1,0,0,0,0|0,0,2]=4 297 B7R0.2 CC(C)CC(N)C=O CNP0579101.0 [1,1,0,0,0,0|0,0,2]=4 298 B7R0.2 CC(C)CC(N)C=O CNP0579301.0 [1,1,0,0,0,0|0,0,2]=4 299 B7R0.2 CC(C)CC(N)C=O CNP0595026.0 [1,1,0,0,0,0|0,0,2]=4 300 B7R0.2 CC(C)C[C@H](C)C=O CNP0563358.1 [1,1,0,0,0,0|0,0,2]=4 301 B7R0.2 CC(C)NC(=N)NO CNP0506975.0 [1,1,0,0,0,0|2,0,0]=4 302 B7R0.2 CC=C(C)CC(=O)O CNP0178168.0 [1,1,0,0,0,0|0,0,2]=4 303 B7R0.2 CCC(=CC(=O)C)C CNP0380051.0 [1,1,0,0,0,0|1,0,0]=3 304 B7R0.2 CCC(=CC(=O)O)C CNP0340018.0 [1,1,0,0,0,0|0,0,0]=2 305 B7R0.2 CCC(=O)C=C(C)C CNP0540144.0 [1,1,0,0,0,0|2,0,0]=4 306 B7R0.2 CCC(=O)CC(=O)O CNP0066606.0 [1,1,0,0,0,0|0,0,1]=3 307 B7R0.2 CCC(=O)NC(=O)C CNP0168988.0 [1,1,0,0,0,0|2,0,0]=4 308 B7R0.2 CC[C@@H](C)CC(=O)O CNP0258429.2 [1,1,0,0,0,0|0,0,2]=4 309 B7R0.2 CC[C@H](C)CC(=O)O CNP0258429.1 [1,1,0,0,0,0|0,0,2]=4 310 B7R0.2 CC[C@H](O)CC(=O)O CNP0308552.1 [1,1,0,0,0,0|0,0,2]=4 311 B7R0.2 CNC(=O)NC(=O)O CNP0113940.0 [1,1,0,0,0,0|2,0,0]=4 312 B7R0.2 COC(=CC(=O)C)C CNP0350005.0 [1,1,0,0,0,0|2,0,0]=4 313 B7R0.2 COC(=O)CC(=O)O CNP0461449.0 [1,1,0,0,0,0|1,0,1]=4 314 B7R0.2 O=C(O)CC(=O)CBr CNP0292204.0 [1,1,0,0,0,0|1,0,1]=4 315 B7R0.3 C=CC=CC(C)C=C CNP0076743.0 [1,1,0,0,0,0|1,0,1]=4 316 B7R0.3 CCC(=O)C=CC=O CNP0194060.0 [1,1,0,0,0,0|1,0,1]=4 317 B7R0.3 CCC=CC(=O)CC CNP0166330.0 [1,1,0,0,0,0|1,0,0]=3 318 B7R0.3 CCCCC(=O)OC CNP0184855.0 [1,1,0,0,0,0|0,0,2]=4 319 B7R0.3 CCOCC(=O)OC CNP0306071.0 [1,1,0,0,0,0|1,0,1]=4 320 B7R0.3 CCOCC(=O)OCl CNP0310793.0 [1,1,0,0,0,0|1,0,1]=4 321 B7R0.3 CC[C@@H](C)/N=C/C=S CNP0247636.1 [1,1,0,0,0,0|1,1,0]=4 322 B7R0.3 CC[C@@H](C)/[NH+]=C/C=S CNP0564255.1 [1,1,0,0,0,0|1,1,0]=4 323 B7R0.3 CC[C@@H](O)/C=C\CO CNP0000045.1 [1,1,0,0,0,0|1,0,1]=4 324 B7R0.3 CNC(=O)C=CSC CNP0255894.0 [1,1,0,0,0,0|2,0,0]=4 325 B7R0.3 COC(=O)C=CC#N CNP0257494.0 [1,1,0,0,0,0|1,0,1]=4 326 B7R0.3 COC=CC(=O)OC CNP0398712.0 [1,1,0,0,0,0|1,0,0]=3 327 B7R0.4 CC(=CCOC=O)C CNP0041956.0 [1,1,0,0,0,0|0,0,2]=4 328 B7R0.4 CC(C)CCNC=O CNP0473179.0 [1,1,0,0,0,0|0,0,2]=4 329 B7R0.4 CC(C)CCOC=O CNP0324042.0 [1,1,0,0,0,0|0,0,2]=4 330 B7R0.4 CC/C=C/C[C@H](C)O CNP0273661.3 [1,1,0,0,0,0|1,0,1]=4 331 B7R0.4 CC/C=C\C[C@@H](C)O CNP0273661.2 [1,1,0,0,0,0|1,0,1]=4 332 B7R0.4 CC/C=C\C[C@H](C)O CNP0273661.1 [1,1,0,0,0,0|1,0,1]=4 333 B7R0.4 CC=CC=CC(=O)C CNP0332734.0 [1,1,0,0,0,0|1,0,1]=4 334 B7R0.4 CC=CC=CC(=O)O CNP0333361.0 [1,1,0,0,0,0|0,0,1]=3 335 B7R0.4 CC=CCCC(=O)O CNP0086055.0 [1,1,0,0,0,0|0,0,2]=4 336 B7R0.4 CC=CSSC(C)C CNP0589450.0 [1,1,0,0,0,0|2,0,0]=4 337 B7R0.4 CCC=CCC(=O)C CNP0207647.0 [1,1,0,0,0,0|1,0,0]=3 338 B7R0.4 CCC=CCC(=O)O CNP0276461.0 [1,1,0,0,0,0|0,0,0]=2 339 B7R0.4 CCC=NNC(=O)N CNP0040516.0 [1,1,0,0,0,0|2,0,0]=4 340 B7R0.4 CCCC=CC(=O)C CNP0280826.0 [1,1,0,0,0,0|1,0,0]=3 341 B7R0.4 CCCC=CC(=O)O CNP0215085.0 [1,1,0,0,0,0|0,0,0]=2 342 B7R0.4 CCCCCC(=O)O CNP0210437.0 [1,1,0,0,0,0|0,0,2]=4 343 B7R0.4 CCCCC[14C](=O)O CNP0563421.0 [1,1,0,0,0,0|0,0,2]=4 344 B7R0.4 CCOCCC(=O)O CNP0566237.0 [1,1,0,0,0,0|0,0,2]=4 345 B7R0.4 CNCCCC(=O)O CNP0216187.0 [1,1,0,0,0,0|0,0,2]=4 346 B7R0.4 CSSC=CC(C)C CNP0002674.0 [1,1,0,0,0,0|1,1,0]=4 347 B7R0.4 NCCCCC(=O)O CNP0167970.0 [1,1,0,0,0,0|0,0,2]=4 348 B7R0.4 NCCNCC(=O)O CNP0461877.0 [1,1,0,0,0,0|1,0,1]=4 349 B7R0.4 O=C(O)CCCCO CNP0601188.0 [1,1,0,0,0,0|0,0,2]=4 350 B7R0.4 O=C(O)CNCCO CNP0333030.0 [1,1,0,0,0,0|1,0,1]=4 351 B7R0.5 C=C(CCN)C(=O)O CNP0291146.0 [1,1,0,0,0,0|1,0,1]=4 352 B7R0.5 C=C(CCO)C(=O)O CNP0185726.0 [1,1,0,0,0,0|1,0,1]=4 353 B7R0.5 C=C(CCO)C(C)C CNP0174657.0 [1,1,0,0,0,0|0,0,2]=4 354 B7R0.5 C=C(O)C(=O)OCC CNP0311886.0 [1,1,0,0,0,0|2,0,0]=4 355 B7R0.5 C=C=CC(=O)C(=O)O CNP0083854.0 [1,1,0,0,0,0|0,0,2]=4 356 B7R0.5 C=CC=C(O)C(=O)O CNP0566102.0 [1,1,0,0,0,0|0,0,2]=4 357 B7R0.5 CC(=CCO)C(=O)O CNP0200165.0 [1,1,0,0,0,0|1,0,0]=3 358 B7R0.5 CC(=CCO)C(C)C CNP0253008.0 [1,1,0,0,0,0|0,0,1]=3 359 B7R0.5 CC(=O)C(=CC=O)C CNP0268204.0 [1,1,0,0,0,0|1,0,1]=4 360 B7R0.5 CC=CC(=O)C(=O)O CNP0553247.0 [1,1,0,0,0,0|0,0,1]=3 361 B7R0.5 CC=CC(C)C(=O)O CNP0085321.0 [1,1,0,0,0,0|0,0,2]=4 362 B7R0.5 CCC=C(C)C(=O)O CNP0133224.0 [1,1,0,0,0,0|0,0,0]=2 363 B7R0.5 CCCC(=O)C(=O)C CNP0318298.0 [1,1,0,0,0,0|1,0,1]=4 364 B7R0.5 CCCC(=O)C(=O)N CNP0302137.0 [1,1,0,0,0,0|1,0,1]=4 365 B7R0.5 CCCC(=O)C(=O)O CNP0186110.0 [1,1,0,0,0,0|0,0,1]=3 366 B7R0.5 CCC[C@@H](C)C(=O)O CNP0218134.2 [1,1,0,0,0,0|0,0,2]=4 367 B7R0.5 CCC[C@@H](N)C(=O)O CNP0198245.2 [1,1,0,0,0,0|0,0,2]=4 368 B7R0.5 CCC[C@H](C)C(=O)O CNP0218134.1 [1,1,0,0,0,0|0,0,2]=4 369 B7R0.5 CCC[C@H](N)C(=O)O CNP0198245.1 [1,1,0,0,0,0|0,0,2]=4 370 B7R0.5 CCC[C@H](O)C(=O)O CNP0107771.1 [1,1,0,0,0,0|0,0,2]=4 371 B7R0.5 CCOC(=O)C(=O)C CNP0125982.0 [1,1,0,0,0,0|2,0,0]=4 372 B7R0.5 O=C(O)C(=O)CCO CNP0361332.0 [1,1,0,0,0,0|1,0,1]=4 373 B7R0.8 CC(C)(C)C#CC=O CNP0610546.0 [1,1,0,0,0,0|0,0,2]=4 374 B7R0.8 CC(C)(C)C=CC=O CNP0514771.0 [1,1,0,0,0,0|0,0,0]=2 375 B7R0.8 CC(C)(O)C=C=C=O CNP0252745.0 [1,1,0,0,0,0|0,0,2]=4 376 B7R0.9 CC(=O)CC(C)(C)N CNP0308677.0 [0,1,0,0,1,0|1,0,1]=4 377 B7R0.9 CC(=O)CC(C)(C)O CNP0333881.0 [0,1,0,0,1,0|1,0,1]=4 378 B7R0.9 CC(=O)CC(C)(C)S CNP0003365.0 [0,1,0,0,1,0|1,0,1]=4 379 B7R0.9 CC(C)(C)NC(=O)N CNP0541950.0 [0,1,0,0,1,0|2,0,0]=4 380 B7R0.9 CC(C)(O)CC(=O)O CNP0284455.0 [0,1,0,0,1,0|0,0,1]=3 381 B7R0.9 CC(C)OP(=O)(O)O CNP0588322.0 [0,1,0,0,1,0|2,0,0]=4 382 B7R0.9 C[As+](C)(C)CC(=O)O CNP0017752.0 [0,1,0,0,1,0|1,0,1]=4 383 B7R0.9 C[N+](C)(C)CC(=O)O CNP0143060.0 [0,1,0,0,1,0|1,0,1]=4 384 B7R0.9 C[N+](C)(C)CC(=O)O CNP0558485.0 [0,1,0,0,1,0|1,0,1]=4 385 B7R0.16 C=C(C(=O)O)[C@@H](C)O CNP0180552.2 [0,1,0,0,1,0|1,0,0]=3 386 B7R0.16 C=C(C(=O)O)[C@H](C)O CNP0180552.1 [0,1,0,0,1,0|1,0,0]=3 387 B7R0.16 C=C(C)C(=O)C(C)C CNP0611996.0 [0,1,0,0,1,0|2,0,0]=4 388 B7R0.16 CC(=C(C)C(=O)O)C CNP0298281.0 [0,1,0,0,1,0|0,0,1]=3 389 B7R0.16 CC(=C(O)C(=O)O)C CNP0081972.0 [0,1,0,0,1,0|0,0,1]=3 390 B7R0.16 CC(=O)C(=N)C(=O)O CNP0486933.0 [0,1,0,0,1,0|1,0,1]=4 391 B7R0.16 CC(=O)C(=O)C(C)C CNP0264212.0 [0,1,0,0,1,0|1,0,0]=3 392 B7R0.16 CC(=O)C(S)C(C)C CNP0012295.0 [0,1,0,0,1,0|1,0,1]=4 393 B7R0.16 CC(=O)N(C)C(C)C CNP0111110.0 [0,1,0,0,1,0|2,0,0]=4 394 B7R0.16 CC(=O)[C@@H](Br)C(C)C CNP0046833.1 [0,1,0,0,1,0|1,0,1]=4 395 B7R0.16 CC(=O)[C@H](Br)C(C)C CNP0046833.2 [0,1,0,0,1,0|1,0,1]=4 396 B7R0.16 CC(C)C(=O)C(=O)N CNP0124089.0 [0,1,0,0,1,0|1,0,0]=3 397 B7R0.16 CC(C)C(=O)C(=O)O CNP0207859.0 [0,1,0,0,1,0|0,0,0]=2 398 B7R0.16 CC(C)C(=O)C(C)O CNP0291790.0 [0,1,0,0,1,0|1,0,1]=4 399 B7R0.16 CC(C)[C@@H](N)C(=O)O CNP0152507.2 [0,1,0,0,1,0|0,0,1]=3 400 B7R0.16 CC(C)[C@@H](O)C(=O)N CNP0311908.1 [0,1,0,0,1,0|1,0,1]=4 401 B7R0.16 CC(C)[C@@H](O)C(=O)O CNP0267024.1 [0,1,0,0,1,0|0,0,1]=3 402 B7R0.16 CC(C)[C@H](N)C(=O)O CNP0152507.1 [0,1,0,0,1,0|0,0,1]=3 403 B7R0.16 CC(C)[C@H](O)C(=O)O CNP0267024.2 [0,1,0,0,1,0|0,0,1]=3 404 B7R0.16 CN(C)C(=O)C(=O)O CNP0288655.0 [0,1,0,0,1,0|1,0,0]=3 405 B7R0.16 C[C@@H](Br)[C@@H](Br)C(=O)O CNP0447694.2 [0,1,0,0,1,0|1,0,1]=4 406 B7R0.16 C[C@@H](Br)[C@H](Br)C(=O)O CNP0447694.4 [0,1,0,0,1,0|1,0,1]=4 407 B7R0.16 C[C@@H](C(=O)O)N(C)C CNP0605647.1 [0,1,0,0,1,0|1,0,1]=4 408 B7R0.16 C[C@@H](N)[C@@H](N)C(=O)O CNP0271750.2 [0,1,0,0,1,0|1,0,1]=4 409 B7R0.16 C[C@@H](N)[C@H](N)C(=O)O CNP0271750.3 [0,1,0,0,1,0|1,0,1]=4 410 B7R0.16 C[C@@H](O)C(=O)C(=O)O CNP0287171.1 [0,1,0,0,1,0|1,0,0]=3 411 B7R0.16 C[C@@H](O)C(N)C(=O)O CNP0361197.2 [0,1,0,0,1,0|1,0,1]=4 412 B7R0.16 C[C@@H](O)[C@@H](C)C(=O)O CNP0176980.1 [0,1,0,0,1,0|1,0,1]=4 413 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O CNP0361197.5 [0,1,0,0,1,0|1,0,1]=4 414 B7R0.16 C[C@@H](O)[C@@H](O)C(=O)O CNP0082312.1 [0,1,0,0,1,0|1,0,1]=4 415 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O CNP0361197.1 [0,1,0,0,1,0|1,0,1]=4 416 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O CNP0082312.2 [0,1,0,0,1,0|1,0,1]=4 417 B7R0.16 C[C@@H](S)[C@@H](N)C(=O)O CNP0290431.3 [0,1,0,0,1,0|1,0,1]=4 418 B7R0.16 C[C@@H](S)[C@H](N)C(=O)O CNP0290431.1 [0,1,0,0,1,0|1,0,1]=4 419 B7R0.16 C[C@H](Br)[C@@H](Br)C(=O)O CNP0447694.1 [0,1,0,0,1,0|1,0,1]=4 420 B7R0.16 C[C@H](Br)[C@H](Br)C(=O)O CNP0447694.3 [0,1,0,0,1,0|1,0,1]=4 421 B7R0.16 C[C@H](C(=O)O)[C@@H](C)O CNP0176980.3 [0,1,0,0,1,0|1,0,1]=4 422 B7R0.16 C[C@H](N)[C@@H](N)C(=O)O CNP0271750.4 [0,1,0,0,1,0|1,0,1]=4 423 B7R0.16 C[C@H](N)[C@H](N)C(=O)O CNP0271750.1 [0,1,0,0,1,0|1,0,1]=4 424 B7R0.16 C[C@H](O)[C@@H](C)C(=O)O CNP0176980.2 [0,1,0,0,1,0|1,0,1]=4 425 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O CNP0361197.4 [0,1,0,0,1,0|1,0,1]=4 426 B7R0.16 C[C@H](O)[C@H](C)C(=O)O CNP0176980.4 [0,1,0,0,1,0|1,0,1]=4 427 B7R0.16 C[C@H](O)[C@H](N)C(=O)O CNP0361197.3 [0,1,0,0,1,0|1,0,1]=4 428 B7R0.16 C[C@H](S)[C@@H](N)C(=O)O CNP0290431.2 [0,1,0,0,1,0|1,0,1]=4 429 B7R0.16 C[C@H](S)[C@H](N)C(=O)O CNP0290431.4 [0,1,0,0,1,0|1,0,1]=4 430 B7R0.16 [13CH3][13CH]([13CH3])[13C@H]([15NH2])[13C](=O)O CNP0152507.4 [0,1,0,0,1,0|0,0,1]=3 431 B9R0.1 C=CC(=CC=CC(C)C)C CNP0086413.0 [0,1,0,0,0,1|2,0,0]=4 432 B9R0.1 CC(=CCCC(C)C)C=O CNP0199233.0 [0,1,0,0,0,1|1,0,1]=4 433 B9R0.1 CC(=O)C=CC=C(C)CO CNP0040353.0 [0,1,0,0,0,1|1,0,1]=4 434 B9R0.1 CC=C(C)C=CCC(C)C CNP0113285.0 [0,1,0,0,0,1|2,0,0]=4 435 B9R0.1 CCC(=O)C=CCC(C)C CNP0303308.0 [0,1,0,0,0,1|1,0,0]=3 436 B9R0.1 CCC(C)CCCC(=O)O CNP0085923.0 [0,1,0,0,0,1|0,0,2]=4 437 B9R0.1 CC[C@@H](C)/C=C/C=C(C)C CNP0154756.1 [0,1,0,0,0,1|2,0,0]=4 438 B9R0.1 CC[C@@H](C)/C=C\C=C(C)C CNP0154756.2 [0,1,0,0,0,1|2,0,0]=4 439 B9R0.1 COC(=O)CCCC(C)C CNP0354056.0 [0,1,0,0,0,1|0,0,2]=4 440 B9R0.1 CO[N+](=CC=CC(=O)O)[O-] CNP0535849.0 [0,1,0,0,0,1|2,0,0]=4 441 B9R0.7 CC(=CC[C@H](N)C(=O)O)C CNP0216742.1 [0,1,0,0,0,1|0,0,2]=4 442 B9R0.7 CC(C)C(=O)CCC(=O)O CNP0329211.0 [0,1,0,0,0,1|0,0,1]=3 443 B9R0.7 CC(C)C(=O)NCC(=O)O CNP0079797.0 [0,1,0,0,0,1|0,0,1]=3 444 B9R0.7 CC(C)CC[C@H](N)C(=O)O CNP0116555.1 [0,1,0,0,0,1|0,0,2]=4 445 B9R0.7 CC(C)OCC(N)C(=O)O CNP0593258.0 [0,1,0,0,0,1|0,0,2]=4 446 B9R0.7 CC(C)[C@@H](O)C#CC(=O)O CNP0442900.2 [0,1,0,0,0,1|0,0,2]=4 447 B9R0.7 CC(C)[C@H](O)C#CC(=O)O CNP0442900.1 [0,1,0,0,0,1|0,0,2]=4 448 B9R0.7 CC(S)C(=O)NCC(=O)O CNP0492780.0 [0,1,0,0,0,1|1,0,1]=4 449 B9R0.7 C[C@@H](N)C(=O)NCC(=O)O CNP0524494.1 [0,1,0,0,0,1|1,0,1]=4 450 B9R0.7 C[C@@H](O)C(=O)CCC(=O)O CNP0134105.1 [0,1,0,0,0,1|1,0,1]=4 451 B9R0.7 C[C@H](O)[C@@H](O)/C=C/C(=O)O CNP0206491.1 [0,1,0,0,0,1|1,0,0]=3 452 B9R0.7 C[S@@+]([O-])/C=C/[C@H](N)C(=O)O CNP0576276.1 [0,1,0,0,0,1|2,0,0]=4 453 B9R0.53 CC(=CC(=O)OC(C)C)C CNP0228790.0 [0,1,0,0,0,1|2,0,0]=4 454 B9R0.53 CC(=CC(=O)SC(C)C)C CNP0219971.0 [0,1,0,0,0,1|2,0,0]=4 455 B9R0.53 CC(C)CC(N)CC(=O)O CNP0415809.0 [0,1,0,0,0,1|0,0,2]=4 456 B9R0.53 CC(C)CC(O)CC(=O)O CNP0002352.0 [0,1,0,0,0,1|0,0,2]=4 457 B9R0.53 C[C@H](N)CC(=O)CC(=O)O CNP0136260.1 [0,1,0,0,0,1|1,0,1]=4 458 B9R0.56 CC(=CC=CC(C)(C)O)C CNP0611988.0 [0,1,0,0,0,1|2,0,0]=4 459 B9R0.56 CC(=O)C=CNC(C)(C)C CNP0065095.0 [0,1,0,0,0,1|1,0,0]=3 460 B9R0.56 CC(C)(C)SC=CC(=O)N CNP0500148.0 [0,1,0,0,0,1|1,0,0]=3 461 B9R0.56 C[N+](C)(C)CC=CC(=O)O CNP0058148.0 [0,1,0,0,0,1|1,0,0]=3 462 B9R0.56 C[N+](C)(C)CC=CC(=O)[O-] CNP0522002.0 [0,1,0,0,0,1|1,0,1]=4 463 B9R0.21 COC(=O)C=CC(C)(C)C CNP0328379.0 [0,2,0,0,0,0|0,0,0]=2 464 B9R0.23 CC(=NO)C(=O)CC(C)C CNP0240772.0 [0,2,0,0,0,0|1,0,1]=4 465 B9R0.23 CC(C)C[C@H](N)C(=O)NO CNP0527266.1 [0,2,0,0,0,0|0,0,2]=4 466 B9R0.23 CCC(=O)C(=O)CC(C)C CNP0169073.0 [0,2,0,0,0,0|1,0,1]=4 467 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O CNP0415773.1 [0,2,0,0,0,0|0,0,2]=4 468 B9R0.23 COC(=O)C(=CC(=O)O)C CNP0215692.0 [0,2,0,0,0,0|1,0,1]=4 469 B9R0.23 COC(=O)C(=O)CC(C)C CNP0112927.0 [0,2,0,0,0,0|0,0,1]=3 470 B9R0.23 COC(=O)C(O)CC(C)C CNP0002916.0 [0,2,0,0,0,0|0,0,2]=4 471 B9R0.23 COC(=O)[C@@H](N)CC(C)C CNP0396242.2 [0,2,0,0,0,0|0,0,2]=4 472 B9R0.23 COC(=O)[C@H](N)CC(C)C CNP0396242.3 [0,2,0,0,0,0|0,0,2]=4 473 B9R0.24 CCC(C)CCC(=O)OC CNP0076942.0 [0,2,0,0,0,0|0,0,2]=4 474 B9R0.24 CC[C@@H](C)/C=C/C(=O)OC CNP0273478.2 [0,2,0,0,0,0|0,0,0]=2 475 B9R0.24 CC[C@@H](C)C=CC(=O)OC CNP0273478.1 [0,2,0,0,0,0|0,0,0]=2 476 B9R0.24 COC(=O)C=CC(=O)OC CNP0328522.0 [0,2,0,0,0,0|1,0,1]=4 477 B9R0.42 CCC(C)C[C@H](N)C(=O)O CNP0257538.2 [0,2,0,0,0,0|0,0,2]=4 478 B9R0.42 CC[C@@H](C)/C=C(\C)/C(=O)C CNP0235309.1 [0,2,0,0,0,0|1,0,0]=3 479 B9R0.42 CC[C@H](C)/C=C(\C)/C(=O)C CNP0235309.2 [0,2,0,0,0,0|1,0,0]=3 480 B9R0.42 CC[C@H](C)C[C@H](N)C(=O)O CNP0257538.1 [0,2,0,0,0,0|0,0,2]=4 481 B9R0.42 COC(=O)C=C(C)C(C)C CNP0417930.0 [0,2,0,0,0,0|0,0,0]=2 482 B9R0.42 COC(=O)C=C(C)N(C)C CNP0034913.0 [0,2,0,0,0,0|1,0,0]=3 483 B9R0.42 C[C@H](CCl)C[C@H](N)C(=O)O CNP0213488.1 [0,2,0,0,0,0|0,0,2]=4 484 B9R0.42 NC[C@H](O)CC(=O)C(=O)O CNP0566698.1 [0,2,0,0,0,0|1,0,1]=4 485 B9R0.43 CC=C(C=CC(=O)N)CC CNP0192720.0 [0,2,0,0,0,0|1,0,1]=4 486 B9R0.43 CCC(C=CC(=O)C)CC CNP0612140.0 [0,2,0,0,0,0|1,0,0]=3 487 B9R0.48 CCOC(=O)C=CC(=O)O CNP0272269.0 [0,2,0,0,0,0|1,0,1]=4 488 B9R0.48 CCOC(=O)C=CC(C)C CNP0167612.0 [0,2,0,0,0,0|0,0,0]=2 489 B9R0.48 CCOC(=O)C=CN(C)C CNP0336666.0 [0,2,0,0,0,0|1,0,0]=3 490 B9R0.48 CCOC(=O)CCC(C)C CNP0084329.0 [0,2,0,0,0,0|0,0,2]=4 491 B9R0.64 C=CC(C)(C)C=CC(=C)C CNP0187454.0 [0,2,0,0,0,0|2,0,0]=4 492 B9R0.10 CC(=O)C=C(C)C(C)(C)C CNP0041607.0 [0,2,0,0,0,0|1,0,0]=3 493 B9R0.10 CC(=O)C=C(O)C(C)(C)C CNP0534330.0 [0,2,0,0,0,0|1,0,0]=3 494 B9R0.11 CC(C)C[C@](C)(N)C(=O)O CNP0508050.1 [0,2,0,0,0,0|0,0,2]=4 495 B9R0.11 CC(C)[C@@](C)(O)CC(=O)O CNP0235534.2 [0,2,0,0,0,0|0,0,2]=4 496 B9R0.11 CC(C)[C@](C)(O)CC(=O)O CNP0235534.1 [0,2,0,0,0,0|0,0,2]=4 497 B9R0.39 CC(=O)C(=NO)CC(C)C CNP0159889.0 [0,2,0,0,0,0|1,0,1]=4 498 B9R0.39 CC(C)CC(=NO)C(=O)O CNP0082072.0 [0,2,0,0,0,0|0,0,1]=3 499 B9R0.39 CC(C)C[C@H](CS)C(=O)O CNP0552344.1 [0,2,0,0,0,0|0,0,2]=4 500 B9R0.39 CC(C)C[C@H](NO)C(=O)O CNP0205469.1 [0,2,0,0,0,0|0,0,2]=4 501 B9R0.39 CC(C)N[C@@H](CS)C(=O)O CNP0565141.1 [0,2,0,0,0,0|1,0,1]=4 502 B9R0.39 CC[C@@H](CC(=O)O)C(C)C CNP0293988.1 [0,2,0,0,0,0|0,0,2]=4 503 B9R0.39 CC[C@H](CC(=O)O)C(C)C CNP0293988.2 [0,2,0,0,0,0|0,0,2]=4 504 B9R0.39 CN[C@@H](CC(C)C)C(=O)O CNP0299896.1 [0,2,0,0,0,0|0,0,2]=4 505 B9R0.39 CN[C@H](CC(C)C)C(=O)O CNP0299896.2 [0,2,0,0,0,0|0,0,2]=4 506 B9R0.57 CC(C)(O)C[C@H](N)C(=O)O CNP0190763.1 [0,2,0,0,0,0|0,0,2]=4 507 B9R0.79 CC(=O)[C@@H](C)C(=O)C(C)C CNP0250974.2 [0,2,0,0,0,0|1,0,1]=4 508 B9R0.79 CC(=O)[C@H](C)C(=O)C(C)C CNP0250974.1 [0,2,0,0,0,0|1,0,1]=4 509 B9R0.79 CC(C)C(C)C(C)C(=O)O CNP0612187.0 [0,2,0,0,0,0|0,0,2]=4 510 B9R0.79 CC(C)N(O)C(=O)C(=O)O CNP0493755.0 [0,2,0,0,0,0|1,0,0]=3 511 B9R0.79 CC(C)[C@@H](O)[C@H](N)C(=O)O CNP0145515.1 [0,2,0,0,0,0|0,0,2]=4 512 B9R0.79 CC(C)[C@H](O)[C@H](N)C(=O)O CNP0145515.2 [0,2,0,0,0,0|0,0,2]=4 513 B7R1.2 C=C1C=CC(=O)O1 CNP0331663.0 [1,0,0,1,0,0|0,0,2]=4 514 B7R1.2 CC1=CC=C(O1)C CNP0204172.0 [1,0,0,1,0,0|1,0,1]=4 515 B7R1.2 CC1=CCC(=O)O1 CNP0256319.0 [1,0,0,1,0,0|0,0,2]=4 516 B7R1.2 CC1C=CC(=O)O1 CNP0003646.0 [1,0,0,1,0,0|0,0,0]=2 517 B7R1.2 CC1C=CC(O1)C CNP0611535.0 [1,0,0,1,0,0|1,0,1]=4 518 B7R1.2 CC1CC(=CS1)S CNP0301304.0 [1,0,0,1,0,0|1,1,0]=4 519 B7R1.2 CC1CCC(=O)C1 CNP0601005.0 [1,0,0,1,0,0|0,0,2]=4 520 B7R1.2 CC1CNC(=O)C1 CNP0609130.0 [1,0,0,1,0,0|1,0,1]=4 521 B7R1.2 CC1COC(=O)O1 CNP0609065.0 [1,0,0,1,0,0|1,0,1]=4 522 B7R1.2 C[C@@H]1CCC(=O)O1 CNP0123835.1 [1,0,0,1,0,0|0,0,2]=4 523 B7R1.2 C[C@@H]1COC(=O)C1 CNP0323281.1 [1,0,0,1,0,0|1,0,1]=4 524 B7R1.2 C[C@H]1CCC(=O)O1 CNP0123835.2 [1,0,0,1,0,0|0,0,2]=4 525 B7R1.2 C[C@H]1COC(=O)C1 CNP0323281.2 [1,0,0,1,0,0|1,0,1]=4 526 B7R1.2 O=C1C=CC(=O)C1 CNP0421080.0 [1,0,0,1,0,0|1,0,1]=4 527 B7R1.2 O=C1C=CC(=O)O1 CNP0609075.0 [1,0,0,1,0,0|1,0,1]=4 528 B7R1.2 O=C1C=CC(C1)O CNP0594515.0 [1,0,0,1,0,0|1,0,0]=3 529 B7R1.2 O=C1C=C[C@H](N1)O CNP0582707.1 [1,0,0,1,0,0|2,0,0]=4 530 B7R1.2 OC1=NC(C=C1)O CNP0132128.0 [1,0,0,1,0,0|2,0,0]=4 531 B7R1.3 CC1=CC=CCC1 CNP0238161.0 [1,0,0,1,0,0|1,0,1]=4 532 B7R1.3 C[C@@H]1C=CC=CS1 CNP0200304.1 [1,0,0,1,0,0|2,0,0]=4 533 B7R1.3 C[C@@H]1CC=CCC1 CNP0110127.1 [1,0,0,1,0,0|1,0,1]=4 534 B7R1.3 C[C@H]1C=CC=CS1 CNP0200304.2 [1,0,0,1,0,0|2,0,0]=4 535 B7R1.3 O=C1C=CC=CO1 CNP0166350.0 [1,0,0,1,0,0|0,0,2]=4 536 B7R1.3 O=C1C=CCCC1 CNP0212151.0 [1,0,0,1,0,0|1,0,0]=3 537 B7R1.3 O=C1C=CCCN1 CNP0306654.0 [1,0,0,1,0,0|1,0,0]=3 538 B7R1.3 O=C1CCCC=N1 CNP0335756.0 [1,0,0,1,0,0|2,0,0]=4 539 B7R1.3 O=C1CCCCO1 CNP0237404.0 [1,0,0,1,0,0|0,0,2]=4 540 B7R1.3 OC1=CCCCC1 CNP0083987.0 [1,0,0,1,0,0|1,0,1]=4 541 B7R1.3 OC1=NCCC=C1 CNP0563692.0 [1,0,0,1,0,0|1,0,0]=3 542 B7R1.3 O[C@@H]1C=CCCC1 CNP0239826.2 [1,0,0,1,0,0|1,0,1]=4 543 B7R1.3 O[C@H]1C=CCCC1 CNP0239826.1 [1,0,0,1,0,0|1,0,1]=4 544 B7R1.14 CC1(CC=CO1)O CNP0512442.0 [1,0,0,1,0,0|1,0,1]=4 545 B7R1.18 O=C(O)[C@@H]1CCN1 CNP0146840.1 [1,0,0,1,0,0|1,0,1]=4 546 B7R1.18 O=C(O)[C@H]1CCN1 CNP0146840.2 [1,0,0,1,0,0|1,0,1]=4 547 B9R1.35 CC(C)C1=CC(=O)CC1 CNP0206297.0 [0,0,0,1,0,1|1,0,1]=4 548 B9R1.35 CC(C)C1=CC(=O)OC1 CNP0608486.0 [0,0,0,1,0,1|1,0,1]=4 549 B9R1.35 CC(C)[C@@H]1CCC(=O)O1 CNP0292712.2 [0,0,0,1,0,1|0,0,2]=4 550 B9R1.35 CC(C)[C@H]1C=CC(=O)N1 CNP0479799.1 [0,0,0,1,0,1|1,0,0]=3 551 B9R1.35 CC(C)[C@H]1C=CC(=O)O1 CNP0264367.1 [0,0,0,1,0,1|0,0,0]=2 552 B9R1.35 CC(C)[C@H]1CCC(=O)O1 CNP0292712.1 [0,0,0,1,0,1|0,0,2]=4 553 B9R1.35 CC1=CC(=CO1)C(=O)O CNP0306402.0 [0,0,0,1,0,1|0,0,2]=4 554 B9R1.35 CC1=CC=C(O1)C(=O)O CNP0084070.0 [0,0,0,1,0,1|1,0,1]=4 555 B9R1.35 CC1=CC=C(O1)C(C)C CNP0259912.0 [0,0,0,1,0,1|1,0,0]=3 556 B9R1.35 CC1=CNC(=C1)C(=O)O CNP0109431.0 [0,0,0,1,0,1|0,0,2]=4 557 B9R1.35 CC1=COC(=C1)C(=O)O CNP0234380.0 [0,0,0,1,0,1|0,0,2]=4 558 B9R1.35 CC1=CSC(=N1)C(C)C CNP0165450.0 [0,0,0,1,0,1|2,0,0]=4 559 B9R1.35 CC1=NC(=CS1)C(C)C CNP0015302.0 [0,0,0,1,0,1|2,0,0]=4 560 B9R1.35 CC1=NC=C(N1)C(=O)O CNP0443494.0 [0,0,0,1,0,1|1,0,1]=4 561 B9R1.35 CN1C=N[C@@H](C1)C(=O)O CNP0561353.1 [0,0,0,1,0,1|1,0,1]=4 562 B9R1.35 CN1C=N[C@H](C1)C(=O)O CNP0561353.2 [0,0,0,1,0,1|1,0,1]=4 563 B9R1.35 C[C@@H](O)[C@H]1C=CC(=O)O1 CNP0131918.2 [0,0,0,1,0,1|1,0,0]=3 564 B9R1.35 C[C@@H]1CC[C@@H](C1)C(=O)O CNP0315118.1 [0,0,0,1,0,1|0,0,2]=4 565 B9R1.35 C[C@@H]1CN[C@@H](C1)C(=O)O CNP0293874.4 [0,0,0,1,0,1|0,0,2]=4 566 B9R1.35 C[C@@H]1CN[C@H](C1)C(=O)O CNP0293874.2 [0,0,0,1,0,1|0,0,2]=4 567 B9R1.35 C[C@H](O)[C@H]1C=CC(=O)O1 CNP0131918.1 [0,0,0,1,0,1|1,0,0]=3 568 B9R1.35 C[C@H]1CN[C@@H](C1)C(=O)O CNP0293874.3 [0,0,0,1,0,1|0,0,2]=4 569 B9R1.35 C[C@H]1CN[C@H](C1)C(=O)O CNP0293874.1 [0,0,0,1,0,1|0,0,2]=4 570 B9R1.35 O=C(O)C1=NCC(C1)O CNP0083616.0 [0,0,0,1,0,1|1,0,1]=4 571 B9R1.35 O=C(O)[C@@H]1C[C@H](C=N1)O CNP0313115.1 [0,0,0,1,0,1|1,0,1]=4 572 B9R1.35 O=C(O)[C@H]1C[C@@H](C=N1)O CNP0313115.2 [0,0,0,1,0,1|1,0,1]=4 573 B9R1.85 O=C(O)CCCC1CC1 CNP0252470.0 [0,0,0,1,0,1|0,0,2]=4 574 B9R1.10 CC1(C=CC(CC1)O)C CNP0533712.0 [0,1,0,1,0,0|1,0,1]=4 575 B9R1.10 C[C@]1(C=CC(=O)CC1)O CNP0288961.1 [0,1,0,1,0,0|1,0,0]=3 576 B9R1.69 CC1=CC(=O)OCC1O CNP0356511.0 [0,1,0,1,0,0|1,0,0]=3 577 B9R1.69 CC1=CC=C(C=C1C)O CNP0160429.0 [0,1,0,1,0,0|1,0,1]=4 578 B9R1.69 CC1C=CC(=O)CC1C CNP0611987.0 [0,1,0,1,0,0|1,0,0]=3 579 B9R1.69 CC1CNC(=O)NC1=O CNP0349997.0 [0,1,0,1,0,0|2,0,0]=4 580 B9R1.69 C[C@@H]1CCC(=O)O[C@H]1C CNP0250448.1 [0,1,0,1,0,0|0,0,2]=4 581 B9R1.69 C[C@@H]1OC(=O)C=C[C@H]1O CNP0277618.1 [0,1,0,1,0,0|1,0,0]=3 582 B9R1.69 C[C@@H]1OC(=O)CC[C@@H]1C CNP0250448.2 [0,1,0,1,0,0|0,0,2]=4 583 B9R1.69 C[C@H]1C[C@H](C=CC1=O)O CNP0114089.1 [0,1,0,1,0,0|2,0,0]=4 584 B9R1.69 C[C@H]1OC(=O)C=C[C@@H]1O CNP0277618.2 [0,1,0,1,0,0|1,0,0]=3 585 B9R1.69 C[C@H]1OC(=O)C=C[C@H]1O CNP0277618.3 [0,1,0,1,0,0|1,0,0]=3 586 B9R1.125 C=CC1(C=CC(=O)O1)C CNP0559463.0 [0,1,0,1,0,0|0,0,1]=3 587 B9R1.125 C[C@@]1(C=CC(=O)O1)CO CNP0110252.1 [0,1,0,1,0,0|0,0,0]=2 588 B9R1.133 CCC1=CC(C=C1)(C)C CNP0076201.0 [0,1,0,1,0,0|2,0,0]=4 589 B9R1.138 CC1(COC(=O)[C@@H]1O)C CNP0187947.1 [0,1,0,1,0,0|1,0,1]=4 590 B9R1.138 CC1(COC(=O)[C@H]1O)C CNP0187947.2 [0,1,0,1,0,0|1,0,1]=4 591 B9R1.138 CC1=C(C(C=C1)(C)C)C CNP0350269.0 [0,1,0,1,0,0|2,0,0]=4 592 B9R1.185 COC(=O)[C@H]1NC1(C)C CNP0183519.1 [0,1,0,1,0,0|1,0,1]=4 593 B9R1.36 CC1=CC(N=C1O)(C)C CNP0570737.0 [0,1,0,1,0,0|1,0,0]=3 594 B9R1.36 CC1=C[C@@](OC1=O)(C)O CNP0149675.1 [0,1,0,1,0,0|1,0,0]=3 595 B9R1.38 CC1(OC(=O)C[C@H]1O)C CNP0199015.1 [0,1,0,1,0,0|0,0,2]=4 596 B9R1.38 CC1(OC(=O)N=C1O)C CNP0372072.0 [0,1,0,1,0,0|1,0,0]=3 597 B9R1.38 CC1(OC(=O)NC1=O)C CNP0571707.0 [0,1,0,1,0,0|1,0,0]=3 598 B9R1.38 CC1=CC(=O)C(C1)(C)C CNP0143665.0 [0,1,0,1,0,0|2,0,0]=4 599 B9R1.38 CC1=CC(=O)CC1(C)C CNP0611990.0 [0,1,0,1,0,0|1,0,0]=3 600 B9R1.112 C[C@H](NC1CC1)C(=O)O CNP0492619.1 [0,1,0,1,0,0|1,0,1]=4 601 B9R1.112 N[C@@H](CC1CC1)C(=O)O CNP0115257.1 [0,1,0,1,0,0|0,0,2]=4 602 B9R2.19 OC1C=CC2CC1C2 CNP0085871.0 [0,0,0,2,0,0|1,0,1]=4 603 B9R2.150 O=C(O)[C@H]1N[C@H]2[C@@H]1C2 CNP0249310.1 [0,0,0,2,0,0|1,0,1]=4 604 B5R0.5 C=C(C)C(=O)O CNP0147624.0 [0,0,0,0,2,0|0,0,2]=4 605 B5R0.5 C=C(O)C(C)C CNP0150035.0 [0,0,0,0,2,0|1,0,0]=3 606 B5R0.5 CC(=C(C)O)C CNP0164530.0 [0,0,0,0,2,0|1,0,1]=4 607 B5R0.5 CC(=N)C(=O)O CNP0556238.0 [0,0,0,0,2,0|1,0,1]=4 608 B5R0.5 CC(=O)C(=O)O CNP0269827.0 [0,0,0,0,2,0|1,0,1]=4 609 B5R0.5 CC(=O)C(C)C CNP0209504.0 [0,0,0,0,2,0|1,0,0]=3 610 B5R0.5 CC(=O)C(C)S CNP0409589.0 [0,0,0,0,2,0|2,0,0]=4 611 B5R0.5 CC(=O)N(C)C CNP0083052.0 [0,0,0,0,2,0|2,0,0]=4 612 B5R0.5 CC(=O)[C@@H](C)O CNP0395416.2 [0,0,0,0,2,0|2,0,0]=4 613 B5R0.5 CC(=O)[C@H](C)O CNP0395416.1 [0,0,0,0,2,0|2,0,0]=4 614 B5R0.5 CC(C)C(=O)Cl CNP0337045.0 [0,0,0,0,2,0|1,0,0]=3 615 B5R0.5 CC(C)C(=O)N CNP0226996.0 [0,0,0,0,2,0|1,0,0]=3 616 B5R0.5 CC(C)C(=O)O CNP0197560.0 [0,0,0,0,2,0|0,0,0]=2 617 B5R0.5 CC(C)[C@@H](C)O CNP0315380.1 [0,0,0,0,2,0|1,0,1]=4 618 B5R0.5 CC(C)[C@H](C)O CNP0315380.2 [0,0,0,0,2,0|1,0,1]=4 619 B5R0.5 CC(C)[N+](=O)[O-] CNP0587963.0 [0,0,0,0,2,0|1,0,1]=4 620 B5R0.5 CC(O)C(=O)[O-] CNP0519619.0 [0,0,0,0,2,0|1,0,1]=4 621 B5R0.5 CC(O)C(=O)[O-] CNP0556254.0 [0,0,0,0,2,0|1,0,1]=4 622 B5R0.5 CC(O)C(=O)[O-] CNP0561690.0 [0,0,0,0,2,0|1,0,1]=4 623 B5R0.5 CC(O)C(=O)[O-] CNP0579849.0 [0,0,0,0,2,0|1,0,1]=4 624 B5R0.5 CC(O)C(=O)[O-] CNP0592207.0 [0,0,0,0,2,0|1,0,1]=4 625 B5R0.5 C[C@@H](N)C(=O)O CNP0313085.2 [0,0,0,0,2,0|1,0,0]=3 626 B5R0.5 C[C@@H](O)C(=O)O CNP0232038.2 [0,0,0,0,2,0|1,0,0]=3 627 B5R0.5 C[C@H](N)C(=O)O CNP0313085.1 [0,0,0,0,2,0|1,0,0]=3 628 B5R0.5 C[C@H](O)C(=O)O CNP0232038.1 [0,0,0,0,2,0|1,0,0]=3 629 B5R0.5 C[C@H](S)C(=O)O CNP0223404.1 [0,0,0,0,2,0|1,0,0]=3 630 B5R0.5 N[C@H](O)C(=O)O CNP0294076.1 [0,0,0,0,2,0|2,0,0]=4 631 B5R0.5 O=C(O)C(Br)Br CNP0111357.0 [0,0,0,0,2,0|2,0,0]=4 632 B5R0.5 O=C(O)C(Cl)Cl CNP0151680.0 [0,0,0,0,2,0|2,0,0]=4 633 B5R0.5 O=C(O)C(I)I CNP0320084.0 [0,0,0,0,2,0|2,0,0]=4 634 B5R0.5 O=C(O)C(O)O CNP0603869.0 [0,0,0,0,2,0|2,0,0]=4 635 B5R0.5 O=C(O)[C@@H](Cl)Br CNP0017815.1 [0,0,0,0,2,0|2,0,0]=4 636 B5R0.5 O=C(O)[C@@H](Cl)I CNP0145949.2 [0,0,0,0,2,0|2,0,0]=4 637 B5R0.5 O=C(O)[C@H](Br)I CNP0246601.1 [0,0,0,0,2,0|2,0,0]=4 638 B5R0.5 O=C(O)[C@H](Cl)I CNP0145949.1 [0,0,0,0,2,0|2,0,0]=4 639 B9R0.55 CC(=O)C=CCCC(C)C CNP0019322.0 [0,0,0,0,0,2|1,0,0]=3 640 B9R0.55 CC(=O)NCC=CC(=O)O CNP0164677.0 [0,0,0,0,0,2|1,0,1]=4 641 B9R0.55 CC(=O)OCC=CC(C)C CNP0539988.0 [0,0,0,0,0,2|1,0,0]=3 642 B9R0.55 CC(C)CCCCC(=O)O CNP0196819.0 [0,0,0,0,0,2|0,0,2]=4 643 B9R0.55 CC(O)C=CCCC(=O)O CNP0612153.0 [0,0,0,0,0,2|1,0,0]=3