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|2,0,0]=2 2 B5R0.1 CC(=O)CCO HY-W051287 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 CC(=O)NCO HY-W024564 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.1 CC(C)=CC=O HY-34409 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.1 CC(C)=CCO HY-W013035 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 CCCC(N)=O HY-W088319 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 CCOC(N)=O HY-B1207 [0,0,0,0,0,0|1,0,2]=3 8 B5R0.1 CCOC(N)=O HY-B1207R [0,0,0,0,0,0|1,0,2]=3 9 B5R0.1 CN(C)CC=O HY-100061A [0,0,0,0,0,0|4,0,0]=4 10 B5R0.1 CNCC(=O)O HY-101037 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.1 CNCC(=O)O HY-101037R [0,0,0,0,0,0|3,0,1]=4 12 B5R0.1 COCC(=O)O HY-Y1009 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 C\C=C\C(=O)O HY-Y1644 [0,0,0,0,0,0|2,0,1]=3 14 B5R0.1 NCCC(=O)O HY-N0230 [0,0,0,0,0,0|3,0,1]=4 15 B5R0.1 NOCC(=O)O HY-107994 [0,0,0,0,0,0|4,0,0]=4 16 B5R0.1 O=P(=O)OO[Na] HY-Y1329 [0,0,0,0,0,0|4,0,0]=4 17 B4R0.1 C=CC(=O)O HY-W243303A [1,0,0,0,0,0|1,0,0]=2 18 B4R0.1 C=CC(=O)O HY-W243303C [1,0,0,0,0,0|1,0,0]=2 19 B4R0.1 C=CC(=O)O HY-W243303D [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 C=CC(=O)O HY-W243303E [1,0,0,0,0,0|1,0,0]=2 21 B4R0.1 C=CC(=O)O HY-W243303O [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 C=CC(N)=O HY-W115727 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.1 C=CC(N)=O HY-W115727A [1,0,0,0,0,0|1,0,0]=2 24 B4R0.1 C=CC(N)=O HY-W115727B [1,0,0,0,0,0|1,0,0]=2 25 B4R0.1 CC(=O)C=O HY-W020014 [1,0,0,0,0,0|1,0,0]=2 26 B4R0.1 CC(=O)CO HY-Y1366 [1,0,0,0,0,0|1,0,1]=3 27 B4R0.1 CC(=O)NBr HY-131899 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 CC(=O)NO HY-B1235 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.1 CC(=O)O[K] HY-Y0319B [1,0,0,0,0,0|1,0,0]=2 30 B4R0.1 CC(=O)O[K] HY-Y0319B1 [1,0,0,0,0,0|1,0,0]=2 31 B4R0.1 CC(C)=NO HY-W008840 [1,0,0,0,0,0|3,0,0]=4 32 B4R0.1 COC(N)=O HY-Y1401 [1,0,0,0,0,0|1,0,1]=3 33 B4R0.1 NC(=O)CBr HY-W007330 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 NC(=O)CCl HY-W010629 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 NC(=O)CI HY-34477 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.1 NC(=O)NO HY-B0313 [1,0,0,0,0,0|3,0,0]=4 37 B4R0.1 NC(=O)NO HY-B0313R [1,0,0,0,0,0|3,0,0]=4 38 B4R0.1 NCC(=O)O HY-Y0966 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.1 NCC(=O)O HY-Y0966R [1,0,0,0,0,0|2,0,1]=4 40 B4R0.1 NCC(N)=O HY-Y1123 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.1 NC[13C](=O)O HY-Y0966S4 [1,0,0,0,0,0|2,0,1]=4 42 B4R0.1 NNC(N)=O HY-Y0470 [1,0,0,0,0,0|3,0,0]=4 43 B4R0.1 N[13CH2]C(=O)O HY-Y0966S2 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.1 N[13CH2][13C](=O)O HY-Y0966S3 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.1 O=C(O)CO HY-W015967 [1,0,0,0,0,0|2,0,1]=4 46 B4R0.1 O=C(O)[Ba]O HY-Y0827 [1,0,0,0,0,0|3,0,0]=4 47 B4R0.1 O=C(O)[Ca]O HY-W243408C [1,0,0,0,0,0|3,0,0]=4 48 B4R0.1 O=C([Zn])OO HY-B1818 [1,0,0,0,0,0|2,0,0]=3 49 B4R0.1 O=CC(=O)O HY-79494 [1,0,0,0,0,0|2,0,0]=3 50 B4R0.1 O=C[Pb](=O)O HY-Y1877 [1,0,0,0,0,0|3,0,0]=4 51 B4R0.1 O=P(=O)OO HY-B2243 [1,0,0,0,0,0|3,0,0]=4 52 B4R0.1 O=P(=O)OO HY-B2243A [1,0,0,0,0,0|3,0,0]=4 53 B4R0.1 O=P(=O)OO HY-B2243B [1,0,0,0,0,0|3,0,0]=4 54 B4R0.1 O=P(=O)OO HY-B2243D [1,0,0,0,0,0|3,0,0]=4 55 B4R0.1 O=P(=O)OO HY-W094497 [1,0,0,0,0,0|3,0,0]=4 56 B4R0.1 O=P(=O)OO HY-Y0332B [1,0,0,0,0,0|3,0,0]=4 57 B4R0.1 O=P(=O)OO HY-Y0332K [1,0,0,0,0,0|3,0,0]=4 58 B4R0.1 O=[13C](O)O[Na] HY-W251598S [1,0,0,0,0,0|2,0,0]=3 59 B4R0.1 [15NH2]CC(=O)O HY-Y0966S [1,0,0,0,0,0|2,0,1]=4 60 B4R0.1 [2H]C(=O)O[Na] HY-W088065S2 [1,0,0,0,0,0|2,0,0]=3 61 B4R0.2 C=CCCN HY-W019321 [1,0,0,0,0,0|2,0,1]=4 62 B4R0.2 C=CCSC HY-128447 [1,0,0,0,0,0|2,0,0]=3 63 B4R0.2 O=CCCO HY-N8461 [1,0,0,0,0,0|2,0,1]=4 64 B4R0.2 O=COO[K] HY-Y1220D [1,0,0,0,0,0|2,0,0]=3 65 B4R0.2 O=COO[K] HY-Y1220J [1,0,0,0,0,0|2,0,0]=3 66 B4R0.2 O=COO[Na] HY-ER013C [1,0,0,0,0,0|2,0,0]=3 67 B4R0.2 O=COO[Na] HY-W251598B [1,0,0,0,0,0|2,0,0]=3 68 B4R0.2 O=COO[Na] HY-W251598C [1,0,0,0,0,0|2,0,0]=3 69 B6R0.1 C=CCC(=O)OC HY-W105369 [0,1,0,0,0,0|1,0,0]=2 70 B6R0.1 CCOC(=O)CN HY-76204 [0,1,0,0,0,0|0,0,2]=3 71 B6R0.1 COC(=O)CCN HY-W007648 [0,1,0,0,0,0|2,0,1]=4 72 B6R0.1 COC(=O)CCO HY-42569 [0,1,0,0,0,0|2,0,1]=4 73 B6R0.1 COC(=O)OCCl HY-43384 [0,1,0,0,0,0|1,0,1]=3 74 B6R0.2 CC(=O)\C=C(\C)[O-] HY-W020952 [0,1,0,0,0,0|1,0,1]=3 75 B6R0.2 O=C(O)[Ca]C(=O)O HY-Y0262D [0,1,0,0,0,0|3,0,0]=4 76 B6R0.2 O=C(O)[SnH2]C(=O)O HY-W105856 [0,1,0,0,0,0|3,0,0]=4 77 B6R0.2 O=C([O-])CC(=O)[O-] HY-W283726 [0,1,0,0,0,0|3,0,0]=4 78 B6R0.3 CC(=O)\C(C)=N\O HY-Y0413 [0,1,0,0,0,0|3,0,0]=4 79 B6R0.3 CCC(=O)C(C)=O HY-W012998 [0,1,0,0,0,0|1,0,2]=4 80 B6R0.3 CON(C)C(C)=O HY-W001095 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.3 C\C=C(/C)C(=O)O HY-W012999 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.4 C=CCCC(=O)O HY-Y0624 [0,1,0,0,0,0|2,0,0]=3 83 B6R0.4 C=CCNC(N)=S HY-B0543 [0,1,0,0,0,0|2,1,0]=4 84 B6R0.4 CCOCC(=O)O HY-W027555 [0,1,0,0,0,0|1,0,2]=4 85 B6R0.4 CC\C=C\C(=O)O HY-W061674 [0,1,0,0,0,0|2,0,1]=4 86 B6R0.4 C\C=C\CC(=O)O HY-W088501 [0,1,0,0,0,0|2,0,0]=3 87 B6R0.4 NC\C=C\C(=O)O HY-100800 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.4 O=CNCC(=O)O HY-128735 [0,1,0,0,0,0|3,0,0]=4 89 B6R0.5 C=CC[Si](C)(C)C HY-W019828 [0,1,0,0,0,0|2,1,0]=4 90 B6R0.5 CCOS(C)(=O)=O HY-W015854 [0,1,0,0,0,0|1,0,2]=4 91 B6R1.2 BrC1=NC=CS1 HY-W001223 [0,0,0,1,0,0|2,1,0]=4 92 B6R1.2 CC1=CC=CS1 HY-W010615 [0,0,0,1,0,0|1,1,0]=3 93 B6R1.2 CC1=NNC=C1 HY-66054 [0,0,0,1,0,0|3,0,0]=4 94 B6R1.2 NC1=NC=CN1 HY-W062216 [0,0,0,1,0,0|3,0,0]=4 95 B6R1.2 NC1=NC=CS1 HY-12396 [0,0,0,1,0,0|2,1,0]=4 96 B6R1.2 O=C1C=CCC1 HY-W010643 [0,0,0,1,0,0|1,0,1]=3 97 B6R1.2 O=C1C=CCO1 HY-W008270 [0,0,0,1,0,0|0,0,2]=3 98 B6R1.2 O=C1CCOC1 HY-33900 [0,0,0,1,0,0|2,0,1]=4 99 B6R1.2 O=C1CCSC1 HY-W010594 [0,0,0,1,0,0|2,0,1]=4 100 B3R0.1 C(=O)ON HY-Y0488A [2,0,0,0,0,0|1,0,0]=3 101 B3R0.1 CNOC HY-41074 [2,0,0,0,0,0|1,0,1]=4 102 B3R0.1 O=[13CH]CO HY-146995S [2,0,0,0,0,0|1,0,1]=4 103 B3R0.2 CB(O)O HY-34449 [2,0,0,0,0,0|1,0,1]=4 104 B3R0.2 CC(=O)O HY-13443A [2,0,0,0,0,0|0,0,0]=2 105 B3R0.2 CC(=O)O HY-75153 [2,0,0,0,0,0|0,0,0]=2 106 B3R0.2 CC(=O)O HY-P0052A [2,0,0,0,0,0|0,0,0]=2 107 B3R0.2 CC(=O)O HY-W094353 [2,0,0,0,0,0|0,0,0]=2 108 B3R0.2 CC(=O)O HY-Y0849C [2,0,0,0,0,0|0,0,0]=2 109 B3R0.2 CC(N)=O HY-Y0946 [2,0,0,0,0,0|1,0,0]=3 110 B3R0.2 CC(N)=S HY-Y0698 [2,0,0,0,0,0|1,1,0]=4 111 B3R0.2 CS(C)=O HY-Y0320R [2,0,0,0,0,0|1,0,1]=4 112 B3R0.2 C[13C](=O)O HY-W772341 [2,0,0,0,0,0|0,0,0]=2 113 B3R0.2 NC(N)=O HY-Y0271 [2,0,0,0,0,0|2,0,0]=4 114 B3R0.2 NC(N)=O HY-Y0271R [2,0,0,0,0,0|2,0,0]=4 115 B3R0.2 N[13C](N)=O HY-118877 [2,0,0,0,0,0|2,0,0]=4 116 B3R0.2 O=[13C]([O-])O HY-Y0287AS [2,0,0,0,0,0|1,0,0]=3 117 B3R0.2 [15NH2]C([15NH2])=O HY-Y0271S [2,0,0,0,0,0|2,0,0]=4 118 B3R0.2 [15NH2][13C]([15NH2])=O HY-Y0271S2 [2,0,0,0,0,0|2,0,0]=4 119 B5R0.3 CCC(=O)CO HY-W005327 [1,1,0,0,0,0|0,0,2]=4 120 B5R0.3 CCC(=O)O[Na] HY-B1773A [1,1,0,0,0,0|1,0,0]=3 121 B5R0.3 CC[13C](=O)O[Na] HY-B1773AS [1,1,0,0,0,0|1,0,0]=3 122 B5R0.3 COC(=O)CN HY-Y1789 [1,1,0,0,0,0|0,0,1]=3 123 B5R0.3 NCC(=O)O[Na] HY-W015946 [1,1,0,0,0,0|1,0,0]=3 124 B5R0.3 O=C(CI)O[Na] HY-D0849 [1,1,0,0,0,0|1,0,0]=3 125 B5R0.3 O=C(CO)CO HY-Y0335 [1,1,0,0,0,0|1,0,1]=4 126 B5R0.3 O=C(CO)O[Na] HY-W088011B [1,1,0,0,0,0|1,0,0]=3 127 B5R0.3 O=C(CS)O[Na] HY-W115724 [1,1,0,0,0,0|1,0,0]=3 128 B5R0.4 COS(C)(=O)=O HY-W004702 [1,1,0,0,0,0|1,0,1]=4 129 B5R0.4 COS(C)(=O)=O HY-W004702R [1,1,0,0,0,0|1,0,1]=4 130 B5R0.5 C=C(C)C(N)=O HY-W020027 [1,1,0,0,0,0|1,0,0]=3 131 B5R0.5 CC(=O)C(=O)O HY-Y0781 [1,1,0,0,0,0|1,0,0]=3 132 B5R0.5 CC(=O)C(=O)O HY-Y0781R [1,1,0,0,0,0|1,0,0]=3 133 B5R0.5 CC(=O)N(C)C HY-W042416 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.5 CC(=O)[13C](=O)O HY-Y0781S1 [1,1,0,0,0,0|1,0,0]=3 135 B5R0.5 NC(=O)C(=O)O HY-W013032 [1,1,0,0,0,0|2,0,0]=4 136 B5R0.5 O=C(O)C(=O)O HY-W041831 [1,1,0,0,0,0|2,0,0]=4 137 B5R0.5 O=C(O)C(=O)O HY-Y0262 [1,1,0,0,0,0|2,0,0]=4 138 B5R0.5 O=C(O)C(=O)O HY-Y0262A [1,1,0,0,0,0|2,0,0]=4 139 B5R0.5 O=C(O)C(=O)O HY-Y1297 [1,1,0,0,0,0|2,0,0]=4 140 B5R0.5 [2H]N(C)C(C)=O HY-W020018S1 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.2 CC\C=C\C=O HY-W111375 [1,1,0,0,0,0|1,0,1]=4 142 B7R0.2 CC(=O)CC(=O)O[Na] HY-112540B [0,2,0,0,0,0|2,0,0]=4 143 B7R0.2 CCC(C)OC(C)=O HY-158759 [0,2,0,0,0,0|0,0,2]=4 144 B7R0.2 COC(=O)CC(C)=O HY-Y1298 [0,2,0,0,0,0|1,0,1]=4 145 B7R0.2 [Li]OC(=O)CC(C)=O HY-112540A [0,2,0,0,0,0|2,0,0]=4 146 B7R0.3 CO\C=C\C(=O)OC HY-W007972 [0,2,0,0,0,0|1,0,1]=4 147 B7R0.5 C=CCC(C)C(=O)O HY-W012922 [0,2,0,0,0,0|1,0,1]=4 148 B7R0.5 C=CC[C@H](N)C(=O)O HY-W015595 [0,2,0,0,0,0|2,0,0]=4 149 B7R0.5 CCOC(=O)C(C)=O HY-Y1362 [0,2,0,0,0,0|0,0,2]=4 150 B7R0.5 CCOC(=O)[C@@H](C)N HY-W017350 [0,2,0,0,0,0|0,0,2]=4 151 B7R0.5 CCOC(=O)[C@H](C)N HY-I0517 [0,2,0,0,0,0|0,0,2]=4 152 B7R0.5 [C@@H](N)(CC=C)C(=O)O HY-W012907 [0,2,0,0,0,0|2,0,0]=4 153 B7R0.7 CCOC(=O)CCN HY-Y1153 [0,2,0,0,0,0|0,0,2]=4 154 B7R0.4 CC\C=C\CC(=O)O HY-W010532 [0,2,0,0,0,0|2,0,0]=4 155 B7R0.4 C\C=C\C=C\C(=O)O HY-N0626 [0,2,0,0,0,0|2,0,0]=4 156 B7R0.4 C\C=C\C=C\C(=O)O HY-N0626R [0,2,0,0,0,0|2,0,0]=4 157 B7R0.4 C\C=C\C=C\C(=O)[O-] HY-N0626A [0,2,0,0,0,0|2,0,0]=4 158 B7R0.4 C\C=C\C=C\C(=O)[O-] HY-N0626AR [0,2,0,0,0,0|2,0,0]=4 159 B7R0.6 C(C(=O)O)=CC(=O)O HY-W015883 [0,2,0,0,0,0|2,0,0]=4 160 B7R0.6 CC(=O)CCC(=O)O HY-Y0839 [0,2,0,0,0,0|1,0,1]=4 161 B7R0.6 CC(=O)NCC(=O)O HY-Y0069 [0,2,0,0,0,0|1,0,1]=4 162 B7R0.6 CC(=O)NNC(C)=O HY-I0777 [0,2,0,0,0,0|1,0,1]=4 163 B7R0.6 NC(=O)\C=C/C(=O)O HY-128750 [0,2,0,0,0,0|2,0,0]=4 164 B7R0.6 O=C(O)\C=C/C(=O)O HY-Y0367 [0,2,0,0,0,0|2,0,0]=4 165 B7R0.6 O=C(O)\C=C\C(=O)O HY-107829 [0,2,0,0,0,0|2,0,0]=4 166 B7R0.6 O=C(O)\C=C\C(=O)O HY-W015883R [0,2,0,0,0,0|2,0,0]=4 167 B7R0.6 O=C([O-])\C=C\C(=O)[O-] HY-B1651 [0,2,0,0,0,0|2,0,0]=4 168 B5R1.2 O=C1CCO1 HY-107931 [1,0,0,1,0,0|0,0,1]=3 169 B5R1.2 O=C1COC1 HY-76440 [1,0,0,1,0,0|1,0,1]=4 170 B5R1.1 C1=CNC=N1 HY-D0837 [1,0,0,1,0,0|2,0,0]=4 171 B5R1.1 C1=CNC=N1 HY-ER010 [1,0,0,1,0,0|2,0,0]=4 172 B5R1.1 C1=COC=N1 HY-34631 [1,0,0,1,0,0|1,0,0]=3 173 B5R1.1 C1=CON=C1 HY-W010649 [1,0,0,1,0,0|1,0,1]=4 174 B7R1.1 O=CC1=CC=CS1 HY-W012941 [0,1,0,1,0,0|0,1,1]=4 175 B7R1.1 O=CC1=NC=CN1 HY-W007321 [0,1,0,1,0,0|2,0,0]=4 176 B7R1.1 OCC1=CC=CS1 HY-34751 [0,1,0,1,0,0|1,1,0]=4 177 B7R1.2 CC1=CC(=O)CC1 HY-W013014 [0,1,0,1,0,0|1,0,1]=4 178 B7R1.2 CC1=CC(N)=NO1 HY-W041676 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.2 CC1=CCC(=O)O1 HY-N0548 [0,1,0,1,0,0|0,0,0]=2 180 B7R1.2 CC1CCC(=O)O1 HY-W015938 [0,1,0,1,0,0|0,0,2]=4 181 B7R1.2 O=C1C=CC(=O)N1 HY-W007324 [0,1,0,1,0,0|1,0,1]=4 182 B7R1.2 O=C1CCC(=O)C1 HY-75355 [0,1,0,1,0,0|1,0,1]=4 183 B7R1.2 O=C1CCC(=O)N1 HY-41877 [0,1,0,1,0,0|1,0,1]=4 184 B7R1.2 O=C1CCC(=O)O1 HY-79369 [0,1,0,1,0,0|0,0,1]=3 185 B7R1.2 O=C1CNC(=S)N1 HY-W012896 [0,1,0,1,0,0|2,0,0]=4 186 B7R1.2 O=C1CSC(=O)N1 HY-59272 [0,1,0,1,0,0|2,0,0]=4 187 B7R1.2 O=C1CSC(=S)N1 HY-W010365 [0,1,0,1,0,0|2,0,0]=4 188 B7R1.3 CC1=NC=CN=C1 HY-W067358 [0,1,0,1,0,0|2,0,0]=4 189 B7R1.3 O=C1C=CC=CN1 HY-Y0191 [0,1,0,1,0,0|1,0,1]=4 190 B7R1.3 O=C1C=CCCN1 HY-W006454 [0,1,0,1,0,0|1,0,1]=4 191 B7R1.3 O=C1CCCCO1 HY-W012997 [0,1,0,1,0,0|0,0,2]=4 192 B7R1.4 CN1C=CN=C1S HY-B0208 [0,1,0,1,0,0|1,1,0]=4 193 B7R1.4 CN1SC=CC1=O HY-W010243 [0,1,0,1,0,0|1,1,0]=4 194 B7R1.4 CN1SC=CC1=O HY-W010520 [0,1,0,1,0,0|1,1,0]=4 195 B7R1.4 [C@H]1(N)CCOC1=O HY-W015800 [0,1,0,1,0,0|0,0,2]=4