0 B5R0.3 CCC(=O)CO HY-W005327 [0,0,0,0,0,0|1,0,3]=4 1 B5R0.3 CCC(=O)O[Na] HY-B1773A [0,0,0,0,0,0|3,0,1]=4 2 B5R0.3 CCC(C)C=O HY-W020678 [0,0,0,0,0,0|0,0,2]=2 3 B5R0.3 CC[13C](=O)O[Na] HY-B1773AS [0,0,0,0,0,0|3,0,1]=4 4 B5R0.3 CNC(=S)NC HY-W027951 [0,0,0,0,0,0|4,0,0]=4 5 B5R0.3 COC(=O)CN HY-Y1789 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.3 O=CC(O)CO HY-128748 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.3 O=C[C@@H](O)CO HY-W008504 [0,0,0,0,0,0|2,0,2]=4 8 B4R0.1 C=CC(=O)O HY-W243303A [1,0,0,0,0,0|1,0,1]=3 9 B4R0.1 C=CC(=O)O HY-W243303C [1,0,0,0,0,0|1,0,1]=3 10 B4R0.1 C=CC(=O)O HY-W243303D [1,0,0,0,0,0|1,0,1]=3 11 B4R0.1 C=CC(=O)O HY-W243303E [1,0,0,0,0,0|1,0,1]=3 12 B4R0.1 C=CC(=O)O HY-W243303O [1,0,0,0,0,0|1,0,1]=3 13 B4R0.1 C=CC(N)=O HY-W115727 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 C=CC(N)=O HY-W115727A [1,0,0,0,0,0|1,0,1]=3 15 B4R0.1 C=CC(N)=O HY-W115727B [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 CC(=O)C=O HY-W020014 [1,0,0,0,0,0|1,0,0]=2 17 B4R0.1 CC(=O)CO HY-Y1366 [1,0,0,0,0,0|1,0,1]=3 18 B4R0.1 CC(=O)NBr HY-131899 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 CC(=O)NO HY-B1235 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 CC(=O)O[K] HY-Y0319B [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 CC(=O)O[K] HY-Y0319B1 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 CC(C)=NO HY-W008840 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.1 CC[C@@H](C)O HY-W087952 [1,0,0,0,0,0|0,0,3]=4 24 B4R0.1 CNC(=N)N HY-W005028 [1,0,0,0,0,0|3,0,0]=4 25 B4R0.1 COC(N)=O HY-Y1401 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.1 NC(=O)CBr HY-W007330 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.1 NC(=O)CCl HY-W010629 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 NC(=O)CI HY-34477 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 NC(=O)NO HY-B0313 [1,0,0,0,0,0|3,0,0]=4 30 B4R0.1 NC(=O)NO HY-B0313R [1,0,0,0,0,0|3,0,0]=4 31 B4R0.1 NCC(=O)O HY-Y0966 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 NCC(=O)O HY-Y0966R [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 NCC(N)=O HY-Y1123 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 NC[13C](=O)O HY-Y0966S4 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 NNC(N)=O HY-Y0470 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.1 N[13CH2]C(=O)O HY-Y0966S2 [1,0,0,0,0,0|2,0,1]=4 37 B4R0.1 N[13CH2][13C](=O)O HY-Y0966S3 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.1 O=C(O)CO HY-W015967 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.1 O=C(O)[Ba]O HY-Y0827 [1,0,0,0,0,0|3,0,0]=4 40 B4R0.1 O=C(O)[Ca]O HY-W243408C [1,0,0,0,0,0|3,0,0]=4 41 B4R0.1 O=C([Zn])OO HY-B1818 [1,0,0,0,0,0|3,0,0]=4 42 B4R0.1 O=CC(=O)O HY-79494 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.1 O=C[Pb](=O)O HY-Y1877 [1,0,0,0,0,0|3,0,0]=4 44 B4R0.1 O=[13C](O)O[Na] HY-W251598S [1,0,0,0,0,0|3,0,0]=4 45 B4R0.1 [15NH2]CC(=O)O HY-Y0966S [1,0,0,0,0,0|2,0,1]=4 46 B4R0.1 [2H]C(=O)O[Na] HY-W088065S2 [1,0,0,0,0,0|3,0,0]=4 47 B4R0.2 C=CCSC HY-128447 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.2 O=CCCO HY-N8461 [1,0,0,0,0,0|1,0,2]=4 49 B4R0.2 O=COO[K] HY-Y1220D [1,0,0,0,0,0|3,0,0]=4 50 B4R0.2 O=COO[K] HY-Y1220J [1,0,0,0,0,0|3,0,0]=4 51 B4R0.2 O=COO[Na] HY-ER013C [1,0,0,0,0,0|3,0,0]=4 52 B4R0.2 O=COO[Na] HY-W251598B [1,0,0,0,0,0|3,0,0]=4 53 B4R0.2 O=COO[Na] HY-W251598C [1,0,0,0,0,0|3,0,0]=4 54 B6R0.1 C=CCC(=O)OC HY-W105369 [0,1,0,0,0,0|3,0,0]=4 55 B6R0.3 C=C(C)C(=O)OC HY-W391506 [0,1,0,0,0,0|3,0,0]=4 56 B6R0.3 CC(=O)\C(C)=N\O HY-Y0413 [0,1,0,0,0,0|1,0,1]=3 57 B6R0.3 CC(CBr)C(=O)O HY-W015332 [0,1,0,0,0,0|1,0,2]=4 58 B6R0.3 CC(CN)C(=O)O HY-W012974 [0,1,0,0,0,0|1,0,2]=4 59 B6R0.3 CC(CN)C(=O)O HY-W012974R [0,1,0,0,0,0|1,0,2]=4 60 B6R0.3 CC(CO)C(=O)O HY-113126 [0,1,0,0,0,0|1,0,2]=4 61 B6R0.3 CCC(=O)C(=O)O HY-W007926 [0,1,0,0,0,0|1,0,1]=3 62 B6R0.3 CCC(=O)C(=O)O HY-W007926R [0,1,0,0,0,0|1,0,1]=3 63 B6R0.3 CCC(=O)C(C)=O HY-W012998 [0,1,0,0,0,0|1,0,1]=3 64 B6R0.3 CCC(N)C(=O)O HY-W010590 [0,1,0,0,0,0|1,0,2]=4 65 B6R0.3 CCC(O)C(=O)O HY-113381 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.3 CC[C@@H](N)C(=O)O HY-Y0127 [0,1,0,0,0,0|1,0,2]=4 67 B6R0.3 CC[C@H](N)C(N)=O HY-79491 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.3 CC[C@H](O)C(=O)O HY-W018499 [0,1,0,0,0,0|1,0,2]=4 69 B6R0.3 CON(C)C(C)=O HY-W001095 [0,1,0,0,0,0|2,0,0]=3 70 B6R0.3 C[C@@H](CN)C(=O)O HY-113380 [0,1,0,0,0,0|1,0,2]=4 71 B6R0.3 C[C@@H](CN)C(=O)O HY-W023323 [0,1,0,0,0,0|1,0,2]=4 72 B6R0.3 C\C=C(/C)C(=O)O HY-W012999 [0,1,0,0,0,0|0,0,0]=1 73 B6R0.3 NC(=O)C(=O)O[Na] HY-W013032A [0,1,0,0,0,0|3,0,0]=4 74 B6R0.3 O=C(O)C(=O)CBr HY-19992 [0,1,0,0,0,0|2,0,1]=4 75 B6R0.3 O=C(O)C(=O)O[K] HY-W115775 [0,1,0,0,0,0|3,0,0]=4 76 B6R0.3 [C@@H](C)(NC)C(=O)O HY-W015926 [0,1,0,0,0,0|1,0,1]=3 77 B6R0.3 [C@H](N)(CC)C(=O)O HY-W010589 [0,1,0,0,0,0|1,0,2]=4 78 B6R0.9 CCN(CC)N=O HY-N7434 [0,1,0,0,0,0|2,0,1]=4 79 B6R1.2 BrC1=CNN=C1 HY-78243 [0,0,0,1,0,0|3,0,0]=4 80 B6R1.2 BrC1=CSC=C1 HY-59299 [0,0,0,1,0,0|1,1,1]=4 81 B6R1.2 CC1=CC=CS1 HY-W010615 [0,0,0,1,0,0|2,0,1]=4 82 B6R1.2 CC1=CNN=C1 HY-B0876A [0,0,0,1,0,0|2,0,0]=3 83 B6R1.2 CC1=NNC=C1 HY-66054 [0,0,0,1,0,0|2,0,1]=4 84 B6R1.2 CN1C=CN=C1 HY-59137 [0,0,0,1,0,0|2,0,1]=4 85 B6R1.2 O=C1C=CCC1 HY-W010643 [0,0,0,1,0,0|2,0,1]=4 86 B6R1.2 O=C1C=CCO1 HY-W008270 [0,0,0,1,0,0|3,0,0]=4 87 B3R0.1 C(=O)ON HY-Y0488A [2,0,0,0,0,0|2,0,0]=4 88 B3R0.1 CNNC HY-W460407 [2,0,0,0,0,0|2,0,0]=4 89 B3R0.1 CNOC HY-41074 [2,0,0,0,0,0|2,0,0]=4 90 B3R0.1 O=[13CH]CO HY-146995S [2,0,0,0,0,0|1,0,1]=4 91 B3R0.2 CC(=O)O HY-13443A [2,0,0,0,0,0|1,0,0]=3 92 B3R0.2 CC(=O)O HY-75153 [2,0,0,0,0,0|1,0,0]=3 93 B3R0.2 CC(=O)O HY-P0052A [2,0,0,0,0,0|1,0,0]=3 94 B3R0.2 CC(=O)O HY-W094353 [2,0,0,0,0,0|1,0,0]=3 95 B3R0.2 CC(=O)O HY-Y0849C [2,0,0,0,0,0|1,0,0]=3 96 B3R0.2 CC(C)[O-] HY-133023 [2,0,0,0,0,0|0,0,2]=4 97 B3R0.2 CC(N)=O HY-Y0946 [2,0,0,0,0,0|1,0,0]=3 98 B3R0.2 CC(N)=S HY-Y0698 [2,0,0,0,0,0|1,1,0]=4 99 B3R0.2 CN(C)C HY-Y0504 [2,0,0,0,0,0|1,0,1]=4 100 B3R0.2 CN(C)C HY-Y0504R [2,0,0,0,0,0|1,0,1]=4 101 B3R0.2 CS(C)=O HY-Y0320R [2,0,0,0,0,0|1,0,0]=3 102 B3R0.2 C[13C](=O)O HY-W772341 [2,0,0,0,0,0|1,0,0]=3 103 B3R0.2 C[Cr](C)C HY-D1163 [2,0,0,0,0,0|1,0,1]=4 104 B3R0.2 NC(N)=O HY-Y0271 [2,0,0,0,0,0|2,0,0]=4 105 B3R0.2 NC(N)=O HY-Y0271R [2,0,0,0,0,0|2,0,0]=4 106 B3R0.2 N[13C](N)=O HY-118877 [2,0,0,0,0,0|2,0,0]=4 107 B3R0.2 O=[13C]([O-])O HY-Y0287AS [2,0,0,0,0,0|2,0,0]=4 108 B3R0.2 [13CH3]N([13CH3])[13CH3] HY-W585905 [2,0,0,0,0,0|1,0,1]=4 109 B3R0.2 [15NH2]C([15NH2])=O HY-Y0271S [2,0,0,0,0,0|2,0,0]=4 110 B3R0.2 [15NH2][13C]([15NH2])=O HY-Y0271S2 [2,0,0,0,0,0|2,0,0]=4 111 B5R0.1 C=CCC(=O)O HY-W068697 [1,1,0,0,0,0|1,0,1]=4 112 B5R0.1 CC(=O)CCO HY-W051287 [1,1,0,0,0,0|0,0,1]=3 113 B5R0.1 CC(=O)NCO HY-W024564 [1,1,0,0,0,0|1,0,0]=3 114 B5R0.1 CC(C)=CC=O HY-34409 [1,1,0,0,0,0|0,0,0]=2 115 B5R0.1 CC(C)=CCO HY-W013035 [1,1,0,0,0,0|0,0,1]=3 116 B5R0.1 CCCC(N)=O HY-W088319 [1,1,0,0,0,0|1,0,1]=4 117 B5R0.1 CCOC(N)=O HY-B1207 [1,1,0,0,0,0|1,0,1]=4 118 B5R0.1 CCOC(N)=O HY-B1207R [1,1,0,0,0,0|1,0,1]=4 119 B5R0.1 CN(C)CC=O HY-100061A [1,1,0,0,0,0|1,0,0]=3 120 B5R0.1 CNCC(=O)O HY-101037 [1,1,0,0,0,0|1,0,1]=4 121 B5R0.1 CNCC(=O)O HY-101037R [1,1,0,0,0,0|1,0,1]=4 122 B5R0.1 COCC(=O)O HY-Y1009 [1,1,0,0,0,0|1,0,1]=4 123 B5R0.1 C\C=C\C(=O)O HY-Y1644 [1,1,0,0,0,0|1,0,0]=3 124 B5R0.1 NCCC(=O)O HY-N0230 [1,1,0,0,0,0|1,0,1]=4 125 B5R0.4 COS(C)(=O)=O HY-W004702 [1,1,0,0,0,0|2,0,0]=4 126 B5R0.4 COS(C)(=O)=O HY-W004702R [1,1,0,0,0,0|2,0,0]=4 127 B5R0.5 C=C(C)C(N)=O HY-W020027 [1,1,0,0,0,0|0,0,0]=2 128 B5R0.5 CC(=O)C(=O)O HY-Y0781 [1,1,0,0,0,0|1,0,0]=3 129 B5R0.5 CC(=O)C(=O)O HY-Y0781R [1,1,0,0,0,0|1,0,0]=3 130 B5R0.5 CC(=O)N(C)C HY-W042416 [1,1,0,0,0,0|1,0,0]=3 131 B5R0.5 CC(=O)[13C](=O)O HY-Y0781S1 [1,1,0,0,0,0|1,0,0]=3 132 B5R0.5 CC(N)C(=O)O HY-N2362 [1,1,0,0,0,0|1,0,1]=4 133 B5R0.5 CC(O)C(=O)O HY-B1530 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.5 CC(O)C(=O)O HY-B2227 [1,1,0,0,0,0|1,0,1]=4 135 B5R0.5 CC(O)C(=O)O HY-B2227D [1,1,0,0,0,0|1,0,1]=4 136 B5R0.5 CC(O)C(=O)O HY-B2227R [1,1,0,0,0,0|1,0,1]=4 137 B5R0.5 CC(O)C(=O)O HY-W250313 [1,1,0,0,0,0|1,0,1]=4 138 B5R0.5 CC(O)C(=O)[O-] HY-B2227A [1,1,0,0,0,0|1,0,1]=4 139 B5R0.5 CC(O)C(=O)[O-] HY-B2227C [1,1,0,0,0,0|1,0,1]=4 140 B5R0.5 C[C@H](N)C(=O)O HY-N0229 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.5 C[C@H](N)C(=O)O HY-N0229R [1,1,0,0,0,0|1,0,1]=4 142 B5R0.5 C[C@H](O)C(=O)O HY-Y0479 [1,1,0,0,0,0|1,0,1]=4 143 B5R0.5 NC(=O)C(=O)O HY-W013032 [1,1,0,0,0,0|2,0,0]=4 144 B5R0.5 O=C(O)C(=O)O HY-W041831 [1,1,0,0,0,0|2,0,0]=4 145 B5R0.5 O=C(O)C(=O)O HY-Y0262 [1,1,0,0,0,0|2,0,0]=4 146 B5R0.5 O=C(O)C(=O)O HY-Y0262A [1,1,0,0,0,0|2,0,0]=4 147 B5R0.5 O=C(O)C(=O)O HY-Y1297 [1,1,0,0,0,0|2,0,0]=4 148 B5R0.5 [2H]N(C)C(C)=O HY-W020018S1 [1,1,0,0,0,0|1,0,0]=3 149 B5R0.2 CC\C=C/CO HY-W030347 [1,1,0,0,0,0|0,0,2]=4 150 B5R0.2 CC\C=C\C=O HY-W111375 [1,1,0,0,0,0|0,0,0]=2 151 B5R0.2 OC\C=C/CO HY-W027631 [1,1,0,0,0,0|0,0,2]=4 152 B7R0.2 CCC(C)CC(=O)O HY-W010513 [0,2,0,0,0,0|0,0,2]=4 153 B7R0.2 CCC(C)CC(=O)O HY-W010513R [0,2,0,0,0,0|0,0,2]=4 154 B7R0.2 CCC(C)OC(C)=O HY-158759 [0,2,0,0,0,0|0,0,2]=4 155 B7R0.2 COC(=O)CC(C)=O HY-Y1298 [0,2,0,0,0,0|2,0,0]=4 156 B7R0.5 C=CCC(C)C(=O)O HY-W012922 [0,2,0,0,0,0|0,0,2]=4 157 B7R0.5 CCCC(=O)C(=O)O HY-113098 [0,2,0,0,0,0|1,0,1]=4 158 B7R0.5 CCCC(C)C(=O)O HY-W010516 [0,2,0,0,0,0|0,0,2]=4 159 B7R0.5 CCOC(=O)C(C)=O HY-Y1362 [0,2,0,0,0,0|1,0,1]=4 160 B7R0.5 CC\C=C(/C)C(=O)O HY-W010533 [0,2,0,0,0,0|0,0,0]=2 161 B7R0.10 CCC(=O)C(=O)O[Na] HY-W005355 [0,2,0,0,0,0|1,0,1]=4 162 B7R0.13 CCC(C)(C)C(=O)O HY-W015881 [0,2,0,0,0,0|0,0,2]=4 163 B7R0.13 CCC(C)(O)C(=O)O HY-W015874 [0,2,0,0,0,0|0,0,2]=4 164 B7R0.13 CC[C@](C)(N)C(=O)O HY-W018850 [0,2,0,0,0,0|0,0,2]=4 165 B7R0.13 CNC(C)(C)C(=O)O HY-134452 [0,2,0,0,0,0|1,0,1]=4 166 B7R0.15 CCC(CC)C(=O)O HY-W004154 [0,2,0,0,0,0|0,0,2]=4 167 B7R0.15 COC(OC)C(C)=O HY-Y0872 [0,2,0,0,0,0|1,0,1]=4 168 B7R0.15 [C@@H](CO)(NC)C(=O)O HY-W012872 [0,2,0,0,0,0|1,0,1]=4 169 B7R0.16 CC(C(=O)O)C(=O)O HY-103395 [0,2,0,0,0,0|1,0,1]=4 170 B7R0.16 CC(C)C(=O)C(=O)O HY-W006057 [0,2,0,0,0,0|1,0,1]=4 171 B7R0.16 O=C([O-])C(=O)C(=O)[O-] HY-W540188A [0,2,0,0,0,0|2,0,0]=4 172 B5R1.2 O=C1CCO1 HY-107931 [1,0,0,1,0,0|1,0,0]=3 173 B5R1.2 O=C1COC1 HY-76440 [1,0,0,1,0,0|1,0,1]=4 174 B5R1.1 C1=CNN=C1 HY-76228 [1,0,0,1,0,0|2,0,0]=4 175 B5R1.1 C1=CON=C1 HY-W010649 [1,0,0,1,0,0|1,0,1]=4 176 B7R1.1 O=CC1=CC=CS1 HY-W012941 [0,1,0,1,0,0|0,0,2]=4 177 B7R1.1 O=CC1=CN=CS1 HY-69015 [0,1,0,1,0,0|1,0,1]=4 178 B7R1.1 O=CC1=CNC=C1 HY-59307 [0,1,0,1,0,0|0,0,2]=4 179 B7R1.1 O=CC1=CNC=N1 HY-59303 [0,1,0,1,0,0|1,0,1]=4 180 B7R1.1 O=CC1=NC=CN1 HY-W007321 [0,1,0,1,0,0|1,0,1]=4 181 B7R1.1 OCC1=CNN=C1 HY-33914 [0,1,0,1,0,0|2,0,0]=4 182 B7R1.1 OCC1=COC=C1 HY-W007708 [0,1,0,1,0,0|0,0,2]=4 183 B7R1.2 CC1=CC(=O)CC1 HY-W013014 [0,1,0,1,0,0|0,0,1]=3 184 B7R1.2 CC1=CCC(=O)O1 HY-N0548 [0,1,0,1,0,0|0,0,0]=2 185 B7R1.2 CC1=CN=C(N)S1 HY-WAA0093 [0,1,0,1,0,0|2,0,0]=4 186 B7R1.2 CC1=NN(C)C=C1 HY-W002168 [0,1,0,1,0,0|2,0,0]=4 187 B7R1.2 CC1CCC(=O)O1 HY-W015938 [0,1,0,1,0,0|0,0,2]=4 188 B7R1.2 O=C1C=CC(=O)N1 HY-W007324 [0,1,0,1,0,0|1,0,1]=4 189 B7R1.2 O=C1CCC(=O)C1 HY-75355 [0,1,0,1,0,0|1,0,1]=4 190 B7R1.2 O=C1CCC(=O)N1 HY-41877 [0,1,0,1,0,0|1,0,1]=4 191 B7R1.2 O=C1CCC(=O)O1 HY-79369 [0,1,0,1,0,0|1,0,1]=4 192 B7R1.2 O=C1CNC(=S)N1 HY-W012896 [0,1,0,1,0,0|2,0,0]=4 193 B7R1.2 O=C1CSC(=O)N1 HY-59272 [0,1,0,1,0,0|2,0,0]=4 194 B7R1.2 O=C1CSC(=S)N1 HY-W010365 [0,1,0,1,0,0|2,0,0]=4 195 B7R1.3 CC1=NC=CN=C1 HY-W067358 [0,1,0,1,0,0|1,0,1]=4 196 B7R1.4 CC1=CNN=C1C HY-W019334 [0,1,0,1,0,0|1,0,0]=3 197 B7R1.4 CN1CCCC1=O HY-Y1275 [0,1,0,1,0,0|1,0,1]=4 198 B7R1.4 CN1CCNC1=O HY-W005507 [0,1,0,1,0,0|1,0,1]=4 199 B7R1.4 CN1SC=CC1=O HY-W010243 [0,1,0,1,0,0|1,0,1]=4 200 B7R1.4 CN1SC=CC1=O HY-W010520 [0,1,0,1,0,0|1,0,1]=4 201 B7R1.18 O=C(O)[C@@H]1CCN1 HY-W050044 [0,1,0,1,0,0|1,0,1]=4 202 B7R1.18 O=C(O)[C@H]1CCN1 HY-W017755 [0,1,0,1,0,0|1,0,1]=4