0 B5R0.1 C#CCC(=O)O HY-W004784 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 C=CCC(=O)O HY-W068697 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CC(=O)CCO HY-W051287 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.1 CC(=O)NCO HY-W024564 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.1 CC(C)=CC=O HY-34409 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CC(C)=CCO HY-W013035 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.1 CC(O)CCO HY-77490A [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 CCCB(O)O HY-W007470 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.1 CCCC(N)=O HY-W088319 [0,0,0,0,0,0|2,0,0]=2 9 B5R0.1 CCOC(N)=O HY-B1207 [0,0,0,0,0,0|1,1,0]=2 10 B5R0.1 CCOC(N)=O HY-B1207R [0,0,0,0,0,0|1,1,0]=2 11 B5R0.1 CCSC(=N)N HY-101252 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.1 CNCC(=O)O HY-101037 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.1 CNCC(=O)O HY-101037R [0,0,0,0,0,0|3,0,0]=3 14 B5R0.1 COCC(=O)O HY-Y1009 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.1 C[C@@H](O)CCO HY-77490 [0,0,0,0,0,0|2,0,2]=4 16 B5R0.1 C\C=C\C(=O)O HY-Y1644 [0,0,0,0,0,0|2,0,1]=3 17 B5R0.1 NCCC(=O)O HY-N0230 [0,0,0,0,0,0|3,0,0]=3 18 B5R0.1 NCCS(=O)O HY-100803 [0,0,0,0,0,0|4,0,0]=4 19 B5R0.1 NOCC(=O)O HY-107994 [0,0,0,0,0,0|4,0,0]=4 20 B4R0.1 C=CC(=O)O HY-W243303A [1,0,0,0,0,0|1,0,2]=4 21 B4R0.1 C=CC(=O)O HY-W243303C [1,0,0,0,0,0|1,0,2]=4 22 B4R0.1 C=CC(=O)O HY-W243303D [1,0,0,0,0,0|1,0,2]=4 23 B4R0.1 C=CC(=O)O HY-W243303E [1,0,0,0,0,0|1,0,2]=4 24 B4R0.1 C=CC(=O)O HY-W243303O [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 C=CC(N)=O HY-W115727 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.1 C=CC(N)=O HY-W115727A [1,0,0,0,0,0|1,0,2]=4 27 B4R0.1 C=CC(N)=O HY-W115727B [1,0,0,0,0,0|1,0,2]=4 28 B4R0.1 CC(=O)C=O HY-W020014 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.1 CC(=O)CO HY-Y1366 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.1 CC(=O)NBr HY-131899 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 CC(=O)NO HY-B1235 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 CC(=O)O[K] HY-Y0319B [1,0,0,0,0,0|1,1,0]=3 33 B4R0.1 CC(=O)O[K] HY-Y0319B1 [1,0,0,0,0,0|1,1,0]=3 34 B4R0.1 CC(C)=NO HY-W008840 [1,0,0,0,0,0|3,0,0]=4 35 B4R0.1 CC(O)CN HY-W015969 [1,0,0,0,0,0|1,0,2]=4 36 B4R0.1 CC(O)CO HY-Y0921 [1,0,0,0,0,0|1,0,2]=4 37 B4R0.1 CC[C@@H](C)O HY-W087952 [1,0,0,0,0,0|0,0,2]=3 38 B4R0.1 CNC(=N)N HY-W005028 [1,0,0,0,0,0|3,0,0]=4 39 B4R0.1 COC(N)=O HY-Y1401 [1,0,0,0,0,0|1,1,0]=3 40 B4R0.1 C[C@@H](N)CO HY-W010646 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.1 C[C@@H](O)CN HY-W002295 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.1 C[C@@H](O)CO HY-Z0031 [1,0,0,0,0,0|1,0,2]=4 43 B4R0.1 NC(=O)CBr HY-W007330 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.1 NC(=O)CCl HY-W010629 [1,0,0,0,0,0|2,0,0]=3 45 B4R0.1 NC(=O)CI HY-34477 [1,0,0,0,0,0|2,0,0]=3 46 B4R0.1 NC(=O)NO HY-B0313 [1,0,0,0,0,0|3,0,0]=4 47 B4R0.1 NC(=O)NO HY-B0313R [1,0,0,0,0,0|3,0,0]=4 48 B4R0.1 NCC(=O)O HY-Y0966 [1,0,0,0,0,0|2,0,0]=3 49 B4R0.1 NCC(=O)O HY-Y0966R [1,0,0,0,0,0|2,0,0]=3 50 B4R0.1 NCC(N)=O HY-Y1123 [1,0,0,0,0,0|2,0,0]=3 51 B4R0.1 NC[13C](=O)O HY-Y0966S4 [1,0,0,0,0,0|2,0,0]=3 52 B4R0.1 NNC(N)=O HY-Y0470 [1,0,0,0,0,0|3,0,0]=4 53 B4R0.1 N[13CH2]C(=O)O HY-Y0966S2 [1,0,0,0,0,0|2,0,0]=3 54 B4R0.1 N[13CH2][13C](=O)O HY-Y0966S3 [1,0,0,0,0,0|2,0,0]=3 55 B4R0.1 O=C(O)CO HY-W015967 [1,0,0,0,0,0|2,0,0]=3 56 B4R0.1 O=C(O)[Ba]O HY-Y0827 [1,0,0,0,0,0|3,0,0]=4 57 B4R0.1 O=C(O)[Ca]O HY-W243408C [1,0,0,0,0,0|3,0,0]=4 58 B4R0.1 O=C([Zn])OO HY-B1818 [1,0,0,0,0,0|2,1,0]=4 59 B4R0.1 O=CC(=O)O HY-79494 [1,0,0,0,0,0|2,0,1]=4 60 B4R0.1 O=[13C](O)O[Na] HY-W251598S [1,0,0,0,0,0|2,1,0]=4 61 B4R0.1 O=[N+]([O-])CBr HY-131120 [1,0,0,0,0,0|3,0,0]=4 62 B4R0.1 [15NH2]CC(=O)O HY-Y0966S [1,0,0,0,0,0|2,0,0]=3 63 B4R0.1 [2H]C(=O)O[Na] HY-W088065S2 [1,0,0,0,0,0|2,1,0]=4 64 B4R0.2 C=CCCN HY-W019321 [1,0,0,0,0,0|2,0,1]=4 65 B4R0.2 C=CCSC HY-128447 [1,0,0,0,0,0|2,0,1]=4 66 B4R0.2 CNCCO HY-Y1783 [1,0,0,0,0,0|3,0,0]=4 67 B4R0.2 COCCO HY-139415 [1,0,0,0,0,0|3,0,0]=4 68 B4R0.2 CSSSC HY-128454 [1,0,0,0,0,0|2,0,0]=3 69 B4R0.2 O=CCCO HY-N8461 [1,0,0,0,0,0|2,0,0]=3 70 B4R0.2 O=COO[K] HY-Y1220D [1,0,0,0,0,0|2,1,0]=4 71 B4R0.2 O=COO[K] HY-Y1220J [1,0,0,0,0,0|2,1,0]=4 72 B4R0.2 O=COO[Na] HY-ER013C [1,0,0,0,0,0|2,1,0]=4 73 B4R0.2 O=COO[Na] HY-W251598B [1,0,0,0,0,0|2,1,0]=4 74 B4R0.2 O=COO[Na] HY-W251598C [1,0,0,0,0,0|2,1,0]=4 75 B6R0.1 C=CCC(=O)OC HY-W105369 [0,1,0,0,0,0|1,0,2]=4 76 B6R0.1 CCCC(=O)O[Na] HY-B0350A [0,1,0,0,0,0|2,0,0]=3 77 B6R0.1 CCOC(=O)CN HY-76204 [0,1,0,0,0,0|0,1,0]=2 78 B6R0.1 COC(=O)CCN HY-W007648 [0,1,0,0,0,0|2,0,0]=3 79 B6R0.1 COC(=O)CCO HY-42569 [0,1,0,0,0,0|2,0,0]=3 80 B6R0.1 COC(=O)OCCl HY-43384 [0,1,0,0,0,0|1,1,0]=3 81 B6R0.1 O=C(CCO)O[Na] HY-W095705A [0,1,0,0,0,0|3,0,0]=4 82 B6R0.2 CC(=O)\C=C(\C)[O-] HY-W020952 [0,1,0,0,0,0|1,0,1]=3 83 B6R0.2 CC(C)CC(=O)O HY-W012980 [0,1,0,0,0,0|2,0,0]=3 84 B6R0.2 CC(C)CC(N)=O HY-B1229 [0,1,0,0,0,0|2,0,0]=3 85 B6R0.2 CC(C)C[13C](=O)O HY-W012980S1 [0,1,0,0,0,0|2,0,0]=3 86 B6R0.2 CC(C)SC(=N)N HY-101304 [0,1,0,0,0,0|2,0,0]=3 87 B6R0.2 CC(N)CC(=O)O HY-W008833 [0,1,0,0,0,0|2,0,0]=3 88 B6R0.2 CC(N)CN(C)C HY-32007 [0,1,0,0,0,0|3,0,0]=4 89 B6R0.2 CC(N)CN(C)C HY-32007A [0,1,0,0,0,0|3,0,0]=4 90 B6R0.2 CC(O)CC(=O)O HY-113378 [0,1,0,0,0,0|2,0,0]=3 91 B6R0.2 CN(C)CC(=O)O HY-W001158 [0,1,0,0,0,0|3,0,0]=4 92 B6R0.2 CN(C)CC(=O)O HY-Y0511 [0,1,0,0,0,0|3,0,0]=4 93 B6R0.2 CN(C)CC(=O)O HY-Y0511R [0,1,0,0,0,0|3,0,0]=4 94 B6R0.2 C[C@@H](O)CC(=O)O HY-W051723 [0,1,0,0,0,0|2,0,0]=3 95 B6R0.2 C[C@H](N)CC(=O)O HY-W001210 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.2 C[C@H](O)CC(=O)O HY-W050031 [0,1,0,0,0,0|2,0,0]=3 97 B6R0.3 C=C(C)C(=O)OC HY-W391506 [0,1,0,0,0,0|3,0,0]=4 98 B6R0.3 CC(=O)\C(C)=N\O HY-Y0413 [0,1,0,0,0,0|3,0,0]=4 99 B6R0.3 CC(CBr)C(=O)O HY-W015332 [0,1,0,0,0,0|3,0,0]=4 100 B6R0.3 CC(CN)C(=O)O HY-W012974 [0,1,0,0,0,0|3,0,0]=4 101 B6R0.3 CC(CN)C(=O)O HY-W012974R [0,1,0,0,0,0|3,0,0]=4 102 B6R0.3 CC(CO)C(=O)O HY-113126 [0,1,0,0,0,0|3,0,0]=4 103 B6R0.3 CCC(=O)C(=O)O HY-W007926 [0,1,0,0,0,0|2,0,0]=3 104 B6R0.3 CCC(=O)C(=O)O HY-W007926R [0,1,0,0,0,0|2,0,0]=3 105 B6R0.3 CCC(=O)C(C)=O HY-W012998 [0,1,0,0,0,0|1,0,0]=2 106 B6R0.3 CCC(N)C(=O)O HY-W010590 [0,1,0,0,0,0|2,0,0]=3 107 B6R0.3 CCC(O)C(=O)O HY-113381 [0,1,0,0,0,0|2,0,0]=3 108 B6R0.3 CC[C@@H](N)C(=O)O HY-Y0127 [0,1,0,0,0,0|2,0,0]=3 109 B6R0.3 CC[C@H](N)C(N)=O HY-79491 [0,1,0,0,0,0|2,0,0]=3 110 B6R0.3 CC[C@H](O)C(=O)O HY-W018499 [0,1,0,0,0,0|2,0,0]=3 111 B6R0.3 CON(C)C(C)=O HY-W001095 [0,1,0,0,0,0|2,0,0]=3 112 B6R0.3 C[C@@H](CN)C(=O)O HY-113380 [0,1,0,0,0,0|3,0,0]=4 113 B6R0.3 C[C@@H](CN)C(=O)O HY-W023323 [0,1,0,0,0,0|3,0,0]=4 114 B6R0.3 C\C=C(/C)C(=O)O HY-W012999 [0,1,0,0,0,0|2,0,1]=4 115 B6R0.3 NC(=O)[C@@H](N)CO HY-W008254 [0,1,0,0,0,0|3,0,0]=4 116 B6R0.3 NC(CO)C(=O)O HY-Y0507 [0,1,0,0,0,0|3,0,0]=4 117 B6R0.3 NC(CS)C(=O)O HY-W013651 [0,1,0,0,0,0|3,0,0]=4 118 B6R0.3 NC(CS)C(=O)O HY-W016716 [0,1,0,0,0,0|3,0,0]=4 119 B6R0.3 NCC(N)C(=O)O HY-W013674 [0,1,0,0,0,0|3,0,0]=4 120 B6R0.3 NC[C@@H](N)C(=O)O HY-W010312 [0,1,0,0,0,0|3,0,0]=4 121 B6R0.3 NC[C@H](N)C(=O)O HY-W013673 [0,1,0,0,0,0|3,0,0]=4 122 B6R0.3 N[13C@@H]([13CH2]O)[13C](=O)O HY-N0650S [0,1,0,0,0,0|3,0,0]=4 123 B6R0.3 N[C@@H](CCl)C(=O)O HY-107373 [0,1,0,0,0,0|3,0,0]=4 124 B6R0.3 N[C@@H](CO)C(=O)O HY-N0650 [0,1,0,0,0,0|3,0,0]=4 125 B6R0.3 N[C@@H](CO)C(=O)O HY-N0650R [0,1,0,0,0,0|3,0,0]=4 126 B6R0.3 N[C@@H](CO)[13C](=O)O HY-N0650S2 [0,1,0,0,0,0|3,0,0]=4 127 B6R0.3 N[C@@H](CS)C(=O)O HY-W016715 [0,1,0,0,0,0|3,0,0]=4 128 B6R0.3 N[C@@H](CS)C(=O)O HY-W016715R [0,1,0,0,0,0|3,0,0]=4 129 B6R0.3 N[C@@H](CS)C(=O)O HY-Y0337 [0,1,0,0,0,0|3,0,0]=4 130 B6R0.3 N[C@@H](CS)C(=O)O HY-Y0337A [0,1,0,0,0,0|3,0,0]=4 131 B6R0.3 N[C@@H](CS)C(=O)O HY-Y0337R [0,1,0,0,0,0|3,0,0]=4 132 B6R0.3 N[C@H](CCl)C(=O)O HY-W015457 [0,1,0,0,0,0|3,0,0]=4 133 B6R0.3 N[C@H](CO)C(=O)O HY-100808 [0,1,0,0,0,0|3,0,0]=4 134 B6R0.3 N[C@H](CS)C(=O)O HY-W002074 [0,1,0,0,0,0|3,0,0]=4 135 B6R0.3 N[C@H](CS)C(=O)O HY-W018555 [0,1,0,0,0,0|3,0,0]=4 136 B6R0.3 N[C@H](CS)C(=O)O HY-W055811 [0,1,0,0,0,0|3,0,0]=4 137 B6R0.3 O=C(O)C(=O)CBr HY-19992 [0,1,0,0,0,0|3,0,0]=4 138 B6R0.3 O=C(O)C(O)CO HY-W018035 [0,1,0,0,0,0|3,0,0]=4 139 B6R0.3 [C@@H](C)(NC)C(=O)O HY-W015926 [0,1,0,0,0,0|3,0,0]=4 140 B6R0.3 [C@H](N)(CC)C(=O)O HY-W010589 [0,1,0,0,0,0|2,0,0]=3 141 B6R0.3 [C@H](O)(CN)C(=O)O HY-W012967 [0,1,0,0,0,0|3,0,0]=4 142 B6R0.4 C=CCCC(=O)O HY-Y0624 [0,1,0,0,0,0|2,0,1]=4 143 B6R0.4 CC(C)CCCO HY-W007511 [0,1,0,0,0,0|2,0,1]=4 144 B6R0.4 CCCCC(N)=O HY-W144037 [0,1,0,0,0,0|2,0,0]=3 145 B6R0.4 CCNCC(=O)O HY-W141879 [0,1,0,0,0,0|2,0,0]=3 146 B6R0.4 CCOCC(=O)O HY-W027555 [0,1,0,0,0,0|1,1,0]=3 147 B6R0.4 CC\C=C\C(=O)O HY-W061674 [0,1,0,0,0,0|2,0,0]=3 148 B6R0.4 CN(C)CCCCl HY-W018789 [0,1,0,0,0,0|3,0,0]=4 149 B6R0.4 CSCCC(=O)O HY-101401 [0,1,0,0,0,0|2,0,0]=3 150 B6R0.4 C\C=C\CC(=O)O HY-W088501 [0,1,0,0,0,0|2,0,1]=4 151 B6R0.4 N=C(N)SCCN HY-131929 [0,1,0,0,0,0|2,0,0]=3 152 B6R0.4 NCCCC(=O)O HY-N0067 [0,1,0,0,0,0|2,0,0]=3 153 B6R0.4 NCCCC(=O)O HY-N0067R [0,1,0,0,0,0|2,0,0]=3 154 B6R0.4 NC\C=C\C(=O)O HY-100800 [0,1,0,0,0,0|2,0,1]=4 155 B6R0.5 CCC[N+](C)(C)C HY-W099930 [0,1,0,0,0,0|3,0,0]=4 156 B6R0.5 CCOS(C)(=O)=O HY-W015854 [0,1,0,0,0,0|1,1,0]=3 157 B6R1.2 CC1=CC=CS1 HY-W010615 [0,0,0,1,0,0|1,0,2]=4 158 B6R1.2 CN1CCCC1 HY-128383 [0,0,0,1,0,0|3,0,0]=4 159 B6R1.2 N=C1CCCS1 HY-W015798 [0,0,0,1,0,0|1,0,0]=2 160 B6R1.2 O=C1C=CCC1 HY-W010643 [0,0,0,1,0,0|1,0,1]=3 161 B6R1.2 O=C1C=CCO1 HY-W008270 [0,0,0,1,0,0|0,1,2]=4 162 B6R1.2 O=C1CCOC1 HY-33900 [0,0,0,1,0,0|2,0,0]=3 163 B6R1.2 O=C1CCSC1 HY-W010594 [0,0,0,1,0,0|2,0,0]=3 164 B6R1.2 O=C1NCCN1 HY-W031536 [0,0,0,1,0,0|2,0,0]=3 165 B6R1.2 SC1=NCCN1 HY-W010593 [0,0,0,1,0,0|2,1,0]=4 166 B6R1.11 NC(=O)C1CO1 HY-119329 [0,0,0,1,0,0|3,0,0]=4 167 B6R1.11 O=C(O)C1CC1 HY-Y0001 [0,0,0,1,0,0|2,0,0]=3 168 B3R0.1 C(=O)ON HY-Y0488A [2,0,0,0,0,0|1,1,0]=4 169 B3R0.1 CNNC HY-W460407 [2,0,0,0,0,0|2,0,0]=4 170 B3R0.1 CNOC HY-41074 [2,0,0,0,0,0|1,1,0]=4 171 B3R0.1 O=[13CH]CO HY-146995S [2,0,0,0,0,0|1,0,0]=3 172 B3R0.2 CC(=O)O HY-13443A [2,0,0,0,0,0|0,1,0]=3 173 B3R0.2 CC(=O)O HY-75153 [2,0,0,0,0,0|0,1,0]=3 174 B3R0.2 CC(=O)O HY-P0052A [2,0,0,0,0,0|0,1,0]=3 175 B3R0.2 CC(=O)O HY-W094353 [2,0,0,0,0,0|0,1,0]=3 176 B3R0.2 CC(=O)O HY-Y0849C [2,0,0,0,0,0|0,1,0]=3 177 B3R0.2 CC(C)[O-] HY-133023 [2,0,0,0,0,0|0,0,2]=4 178 B3R0.2 CC(N)=O HY-Y0946 [2,0,0,0,0,0|1,0,0]=3 179 B3R0.2 CC(N)=S HY-Y0698 [2,0,0,0,0,0|1,0,1]=4 180 B3R0.2 CN(C)C HY-Y0504 [2,0,0,0,0,0|2,0,0]=4 181 B3R0.2 CN(C)C HY-Y0504R [2,0,0,0,0,0|2,0,0]=4 182 B3R0.2 CS(C)=O HY-Y0320R [2,0,0,0,0,0|1,0,0]=3 183 B3R0.2 C[13C](=O)O HY-W772341 [2,0,0,0,0,0|0,1,0]=3 184 B3R0.2 C[Cr](C)C HY-D1163 [2,0,0,0,0,0|2,0,0]=4 185 B3R0.2 NC(N)=O HY-Y0271 [2,0,0,0,0,0|2,0,0]=4 186 B3R0.2 NC(N)=O HY-Y0271R [2,0,0,0,0,0|2,0,0]=4 187 B3R0.2 N[13C](N)=O HY-118877 [2,0,0,0,0,0|2,0,0]=4 188 B3R0.2 O=[13C]([O-])O HY-Y0287AS [2,0,0,0,0,0|1,1,0]=4 189 B3R0.2 [13CH3]N([13CH3])[13CH3] HY-W585905 [2,0,0,0,0,0|2,0,0]=4 190 B3R0.2 [15NH2]C([15NH2])=O HY-Y0271S [2,0,0,0,0,0|2,0,0]=4 191 B3R0.2 [15NH2][13C]([15NH2])=O HY-Y0271S2 [2,0,0,0,0,0|2,0,0]=4 192 B5R0.3 CCC(=O)CO HY-W005327 [1,1,0,0,0,0|0,0,0]=2 193 B5R0.3 CCC(=O)O[Na] HY-B1773A [1,1,0,0,0,0|1,0,0]=3 194 B5R0.3 CCC(C)C=O HY-W020678 [1,1,0,0,0,0|0,0,1]=3 195 B5R0.3 CC[13C](=O)O[Na] HY-B1773AS [1,1,0,0,0,0|1,0,0]=3 196 B5R0.3 CNC(=S)NC HY-W027951 [1,1,0,0,0,0|1,1,0]=4 197 B5R0.3 COC(=O)CN HY-Y1789 [1,1,0,0,0,0|0,1,0]=3 198 B5R0.3 NCC(=O)O[Na] HY-W015946 [1,1,0,0,0,0|1,1,0]=4 199 B5R0.3 O=C(CI)O[Na] HY-D0849 [1,1,0,0,0,0|1,1,0]=4 200 B5R0.3 O=C(CO)CO HY-Y0335 [1,1,0,0,0,0|1,0,0]=3 201 B5R0.3 O=C(CO)O[Na] HY-W088011B [1,1,0,0,0,0|1,1,0]=4 202 B5R0.3 O=C(CS)O[Na] HY-W115724 [1,1,0,0,0,0|1,1,0]=4 203 B5R0.4 CC[N+](C)(C)C HY-W101257 [1,1,0,0,0,0|2,0,0]=4 204 B5R0.4 COS(C)(=O)=O HY-W004702 [1,1,0,0,0,0|1,1,0]=4 205 B5R0.4 COS(C)(=O)=O HY-W004702R [1,1,0,0,0,0|1,1,0]=4 206 B5R0.5 C=C(C)C(N)=O HY-W020027 [1,1,0,0,0,0|1,0,1]=4 207 B5R0.5 CC(=O)C(=O)O HY-Y0781 [1,1,0,0,0,0|1,0,1]=4 208 B5R0.5 CC(=O)C(=O)O HY-Y0781R [1,1,0,0,0,0|1,0,1]=4 209 B5R0.5 CC(=O)N(C)C HY-W042416 [1,1,0,0,0,0|1,0,0]=3 210 B5R0.5 CC(=O)[13C](=O)O HY-Y0781S1 [1,1,0,0,0,0|1,0,1]=4 211 B5R0.5 CC(N)C(=O)O HY-N2362 [1,1,0,0,0,0|1,0,0]=3 212 B5R0.5 CC(O)C(=O)O HY-B1530 [1,1,0,0,0,0|1,0,0]=3 213 B5R0.5 CC(O)C(=O)O HY-B2227 [1,1,0,0,0,0|1,0,0]=3 214 B5R0.5 CC(O)C(=O)O HY-B2227D [1,1,0,0,0,0|1,0,0]=3 215 B5R0.5 CC(O)C(=O)O HY-B2227R [1,1,0,0,0,0|1,0,0]=3 216 B5R0.5 CC(O)C(=O)O HY-W250313 [1,1,0,0,0,0|1,0,0]=3 217 B5R0.5 CC(O)C(=O)[O-] HY-B2227A [1,1,0,0,0,0|1,0,0]=3 218 B5R0.5 CC(O)C(=O)[O-] HY-B2227C [1,1,0,0,0,0|1,0,0]=3 219 B5R0.5 CC(O)C(C)O HY-128387 [1,1,0,0,0,0|0,0,2]=4 220 B5R0.5 CC(O)C(C)O HY-128387R [1,1,0,0,0,0|0,0,2]=4 221 B5R0.5 C[C@@H](O)[C@@H](C)O HY-W015954 [1,1,0,0,0,0|0,0,2]=4 222 B5R0.5 C[C@H](N)C(=O)O HY-N0229 [1,1,0,0,0,0|1,0,0]=3 223 B5R0.5 C[C@H](N)C(=O)O HY-N0229R [1,1,0,0,0,0|1,0,0]=3 224 B5R0.5 C[C@H](O)C(=O)O HY-Y0479 [1,1,0,0,0,0|1,0,0]=3 225 B5R0.5 NC(=O)C(Br)Br HY-133665 [1,1,0,0,0,0|2,0,0]=4 226 B5R0.5 O=C(O)C(Br)Br HY-23399 [1,1,0,0,0,0|2,0,0]=4 227 B5R0.5 O=C(O)C(O)O HY-W019724 [1,1,0,0,0,0|2,0,0]=4 228 B5R0.5 [2H]N(C)C(C)=O HY-W020018S1 [1,1,0,0,0,0|1,0,0]=3 229 B5R0.2 CCCSSC HY-N7436 [1,1,0,0,0,0|1,0,0]=3 230 B5R0.2 CCSCCCl HY-W199190 [1,1,0,0,0,0|0,0,1]=3 231 B5R0.2 CC\C=C/CO HY-W030347 [1,1,0,0,0,0|1,0,0]=3 232 B5R0.2 CC\C=C\C=O HY-W111375 [1,1,0,0,0,0|1,0,0]=3 233 B5R0.2 OC\C=C/CO HY-W027631 [1,1,0,0,0,0|2,0,0]=4 234 B7R0.2 CC(O)CC(=O)O[Na] HY-W010452 [0,2,0,0,0,0|2,0,0]=4 235 B7R0.2 CCC(C)CC(=O)O HY-W010513 [0,2,0,0,0,0|2,0,0]=4 236 B7R0.2 CCC(C)CC(=O)O HY-W010513R [0,2,0,0,0,0|2,0,0]=4 237 B7R0.2 CCC(C)OC(C)=O HY-158759 [0,2,0,0,0,0|0,1,0]=3 238 B7R0.2 CCC(O)CC(=O)O HY-113004 [0,2,0,0,0,0|2,0,0]=4 239 B7R0.2 COC(=O)CC(C)=O HY-Y1298 [0,2,0,0,0,0|1,0,1]=4 240 B7R0.2 C[C@@H](O)CC(=O)O[Na] HY-W015851 [0,2,0,0,0,0|2,0,0]=4 241 B7R0.2 NCC(O)CC(=O)O HY-B1427 [0,2,0,0,0,0|2,0,0]=4 242 B7R0.2 N[C@@H](CO)CC(=O)O HY-W006063 [0,2,0,0,0,0|2,0,0]=4 243 B7R0.2 [13CH3][13C@@H](O)[13CH2][13C](=O)O[Na] HY-W015851S2 [0,2,0,0,0,0|2,0,0]=4 244 B7R0.2 [C@@H](C)(O)CC(=O)OC HY-W012885 [0,2,0,0,0,0|1,0,0]=3 245 B7R0.2 [C@H](C)(O)CC(=O)OC HY-W010507 [0,2,0,0,0,0|1,0,0]=3 246 B7R0.3 CCCCC(=O)NN HY-W012890 [0,2,0,0,0,0|2,0,0]=4 247 B7R0.3 COC(=O)CCCBr HY-W004701 [0,2,0,0,0,0|1,0,0]=3 248 B7R0.3 COC(=O)CCCN HY-79594 [0,2,0,0,0,0|1,0,0]=3 249 B7R0.3 CO\C=C\C(=O)OC HY-W007972 [0,2,0,0,0,0|1,0,1]=4 250 B7R0.5 CCCC(=O)C(=O)O HY-113098 [0,2,0,0,0,0|1,0,1]=4 251 B7R0.5 CCCC(C)C(=O)O HY-W010516 [0,2,0,0,0,0|1,0,1]=4 252 B7R0.5 CCCC(N)C(=O)O HY-W010510 [0,2,0,0,0,0|2,0,0]=4 253 B7R0.5 CCC[C@@H](N)C(=O)O HY-41309 [0,2,0,0,0,0|2,0,0]=4 254 B7R0.5 CCC[C@H](N)C(=O)O HY-Y0399 [0,2,0,0,0,0|2,0,0]=4 255 B7R0.5 CCOC(=O)C(C)=O HY-Y1362 [0,2,0,0,0,0|0,1,0]=3 256 B7R0.5 CCOC(=O)C(N)=S HY-78216 [0,2,0,0,0,0|0,1,1]=4 257 B7R0.5 CCOC(=O)[C@@H](C)N HY-W017350 [0,2,0,0,0,0|0,1,0]=3 258 B7R0.5 CCOC(=O)[C@H](C)N HY-I0517 [0,2,0,0,0,0|0,1,0]=3 259 B7R0.5 CC\C=C(/C)C(=O)O HY-W010533 [0,2,0,0,0,0|1,0,0]=3 260 B7R0.5 CNC[C@H](N)C(=O)O HY-W015546 [0,2,0,0,0,0|2,0,0]=4 261 B7R0.5 CSC[C@H](N)C(=O)O HY-B2188 [0,2,0,0,0,0|2,0,0]=4 262 B7R0.5 C[Se]C[C@H](N)C(=O)O HY-114245 [0,2,0,0,0,0|2,0,0]=4 263 B7R0.5 NC(CCO)C(=O)O HY-W012870 [0,2,0,0,0,0|2,0,0]=4 264 B7R0.5 NC(CCS)C(=O)O HY-W040821 [0,2,0,0,0,0|2,0,0]=4 265 B7R0.5 NCC[C@H](N)C(=O)O HY-101414 [0,2,0,0,0,0|2,0,0]=4 266 B7R0.5 NCC[C@H](N)C(=O)O HY-101414A [0,2,0,0,0,0|2,0,0]=4 267 B7R0.5 N[C@@H](CCO)C(=O)O HY-W002292 [0,2,0,0,0,0|2,0,0]=4 268 B7R0.5 N[C@@H](CCO)C(=O)O HY-W002292R [0,2,0,0,0,0|2,0,0]=4 269 B7R0.5 N[C@@H](CCS)C(=O)O HY-W010347 [0,2,0,0,0,0|2,0,0]=4 270 B7R0.5 N[C@@H](CCS)C(=O)O HY-W010347R [0,2,0,0,0,0|2,0,0]=4 271 B7R0.5 N[C@H](CCO)C(=O)O HY-W010499 [0,2,0,0,0,0|2,0,0]=4 272 B7R0.5 [C@H](N)(CCN)C(=O)O HY-W010018 [0,2,0,0,0,0|2,0,0]=4 273 B7R0.7 CCOC(=O)CCN HY-Y1153 [0,2,0,0,0,0|0,1,0]=3 274 B7R0.10 C=C(CBr)C(=O)OC HY-W016582 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.10 CCC(=O)C(=O)O[Na] HY-W005355 [0,2,0,0,0,0|2,0,0]=4 276 B7R0.10 CCC(O)C(=O)O[Na] HY-W012790 [0,2,0,0,0,0|2,0,0]=4 277 B7R0.10 COC(=O)C(N)CO HY-W013622 [0,2,0,0,0,0|2,0,0]=4 278 B7R0.10 COC(=O)[C@@H](N)CO HY-32687A [0,2,0,0,0,0|2,0,0]=4 279 B7R0.10 COC(=O)[C@@H](N)CS HY-B1038 [0,2,0,0,0,0|2,0,0]=4 280 B7R0.10 COC(=O)[C@H](N)CS HY-W018865 [0,2,0,0,0,0|2,0,0]=4 281 B7R0.10 O=C(CO)[C@@H](O)CO HY-W441330 [0,2,0,0,0,0|2,0,0]=4 282 B7R0.10 [C@@H](N)(CO)C(=O)OC HY-W015533 [0,2,0,0,0,0|2,0,0]=4 283 B7R0.9 CC(C)(O)CC(=O)O HY-113409R [0,2,0,0,0,0|2,0,0]=4 284 B7R0.16 CC(C)C(=O)C(=O)O HY-W006057 [0,2,0,0,0,0|2,0,0]=4 285 B7R0.16 CC(C)C(N)C(=O)O HY-W012889 [0,2,0,0,0,0|2,0,0]=4 286 B7R0.16 CC(C)C(O)C(=O)O HY-W008150 [0,2,0,0,0,0|2,0,0]=4 287 B7R0.16 CC(C)[C@@H](N)C(=O)O HY-N0717A [0,2,0,0,0,0|2,0,0]=4 288 B7R0.16 CC(C)[C@H](N)C(=O)O HY-N0717 [0,2,0,0,0,0|2,0,0]=4 289 B7R0.16 CC(C)[C@H](N)C(=O)O HY-N0717R [0,2,0,0,0,0|2,0,0]=4 290 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O HY-W001959 [0,2,0,0,0,0|2,0,0]=4 291 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O HY-N0658 [0,2,0,0,0,0|2,0,0]=4 292 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O HY-N0658A [0,2,0,0,0,0|2,0,0]=4 293 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O HY-N0658R [0,2,0,0,0,0|2,0,0]=4 294 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O HY-N0658S [0,2,0,0,0,0|2,0,0]=4 295 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O HY-W012874 [0,2,0,0,0,0|2,0,0]=4 296 B7R0.16 [C@@H](C)(O)[C@H](N)C(=O)O HY-W008315 [0,2,0,0,0,0|2,0,0]=4 297 B7R0.16 [C@@H](C)(O)[C@H](N)C(=O)O HY-W008315R [0,2,0,0,0,0|2,0,0]=4 298 B7R0.13 CCC(C)(C)C(=O)O HY-W015881 [0,2,0,0,0,0|2,0,0]=4 299 B7R0.13 CCC(C)(O)C(=O)O HY-W015874 [0,2,0,0,0,0|2,0,0]=4 300 B7R0.13 CC[C@](C)(N)C(=O)O HY-W018850 [0,2,0,0,0,0|2,0,0]=4 301 B7R0.15 CCC(CC)C(=O)O HY-W004154 [0,2,0,0,0,0|2,0,0]=4 302 B7R0.15 CCN(N=O)C(N)=O HY-W019815 [0,2,0,0,0,0|2,0,0]=4 303 B7R0.15 COC(OC)C(C)=O HY-Y0872 [0,2,0,0,0,0|2,0,0]=4 304 B7R0.4 C#CCCCC(=O)O HY-Y0925 [0,2,0,0,0,0|2,0,0]=4 305 B7R0.4 CCC\C=C\C(=O)O HY-W010531 [0,2,0,0,0,0|2,0,0]=4 306 B7R0.4 CC\C=C\CC(=O)O HY-W010532 [0,2,0,0,0,0|2,0,0]=4 307 B7R0.4 NCCCCC(=O)O HY-W015878 [0,2,0,0,0,0|2,0,0]=4 308 B7R0.4 NCCOCC(=O)O HY-140643 [0,2,0,0,0,0|1,1,0]=4 309 B7R0.4 NCCOCC(=O)O HY-140644 [0,2,0,0,0,0|1,1,0]=4 310 B7R0.4 O=C(Cl)CCCCBr HY-43538 [0,2,0,0,0,0|2,0,0]=4 311 B7R0.4 O=C(O)CCCCBr HY-W016456 [0,2,0,0,0,0|2,0,0]=4 312 B7R0.4 O=C(O)COCCBr HY-130163 [0,2,0,0,0,0|1,1,0]=4 313 B7R0.4 O=C(O)COCCS HY-140730 [0,2,0,0,0,0|1,1,0]=4 314 B7R0.6 CC(=O)CCC(=O)O HY-Y0839 [0,2,0,0,0,0|1,0,1]=4 315 B7R0.6 CC(=O)NCC(=O)O HY-Y0069 [0,2,0,0,0,0|1,0,1]=4 316 B7R0.6 CC(=O)NNC(C)=O HY-I0777 [0,2,0,0,0,0|1,0,1]=4 317 B7R0.6 CC(C)CCC(=O)O HY-W015882 [0,2,0,0,0,0|2,0,0]=4 318 B7R0.6 CC(C)CCC(=O)O HY-W015882R [0,2,0,0,0,0|2,0,0]=4 319 B7R0.8 CS(=O)(=O)SCCN HY-120128 [0,2,0,0,0,0|1,0,0]=3 320 B5R1.2 O=C1CCO1 HY-107931 [1,0,0,1,0,0|0,1,0]=3 321 B5R1.2 O=C1COC1 HY-76440 [1,0,0,1,0,0|1,0,0]=3 322 B5R1.2 OC1CCC1 HY-W013042 [1,0,0,1,0,0|0,0,2]=4 323 B7R1.2 CC1=CC(=O)CC1 HY-W013014 [0,1,0,1,0,0|1,0,1]=4 324 B7R1.2 CC1=CCC(=O)O1 HY-N0548 [0,1,0,1,0,0|0,1,1]=4 325 B7R1.2 CC1CCC(=O)O1 HY-W015938 [0,1,0,1,0,0|0,1,0]=3 326 B7R1.2 O=C1CCC(=O)C1 HY-75355 [0,1,0,1,0,0|1,0,1]=4 327 B7R1.2 O=C1CCC(=O)N1 HY-41877 [0,1,0,1,0,0|1,0,1]=4 328 B7R1.2 O=C1CCC(=O)O1 HY-79369 [0,1,0,1,0,0|0,1,1]=4 329 B7R1.2 O=C1CSC(=O)N1 HY-59272 [0,1,0,1,0,0|1,0,1]=4 330 B7R1.2 O=C1C[C@H](O)CN1 HY-W002597 [0,1,0,1,0,0|1,0,0]=3 331 B7R1.3 O=C1C=CCCN1 HY-W006454 [0,1,0,1,0,0|1,0,1]=4 332 B7R1.3 O=C1CCCCN1 HY-W042193 [0,1,0,1,0,0|1,0,0]=3 333 B7R1.3 O=C1CCCCO1 HY-W012997 [0,1,0,1,0,0|0,1,0]=3 334 B7R1.3 O=C1CCOCC1 HY-76487 [0,1,0,1,0,0|1,0,0]=3 335 B7R1.3 O=C1CCSCC1 HY-W002007 [0,1,0,1,0,0|1,0,0]=3 336 B7R1.3 O=C1CNCCN1 HY-20128 [0,1,0,1,0,0|1,0,0]=3 337 B7R1.4 CN1CCCC1=O HY-Y1275 [0,1,0,1,0,0|1,0,0]=3 338 B7R1.4 CN1CCNC1=O HY-W005507 [0,1,0,1,0,0|1,0,0]=3 339 B7R1.4 NC1CCSC1=O HY-101404 [0,1,0,1,0,0|0,0,0]=2 340 B7R1.4 N[C@@H]1CONC1=O HY-B0030 [0,1,0,1,0,0|2,0,0]=4 341 B7R1.4 N[C@@H]1CONC1=O HY-B0030R [0,1,0,1,0,0|2,0,0]=4 342 B7R1.4 N[C@H]1CCSC1=O HY-101404A [0,1,0,1,0,0|0,0,0]=2 343 B7R1.4 N[C@H]1CONC1=O HY-B1122 [0,1,0,1,0,0|2,0,0]=4 344 B7R1.4 [C@H]1(N)CCOC1=O HY-W015800 [0,1,0,1,0,0|0,1,0]=3 345 B7R1.20 O=C(O)CC1CC1 HY-W010610 [0,1,0,1,0,0|2,0,0]=4 346 B7R1.18 O=C(O)C1CNC1 HY-Y0530 [0,1,0,1,0,0|2,0,0]=4 347 B7R1.18 O=C(O)[C@@H]1CCN1 HY-W050044 [0,1,0,1,0,0|2,0,0]=4 348 B7R1.18 O=C(O)[C@H]1CCN1 HY-W017755 [0,1,0,1,0,0|2,0,0]=4 349 B7R1.14 O=S1(=O)CCCN1 HY-W001194 [0,1,0,1,0,0|2,0,0]=4