0 B5R0.3 CCC(=O)CO HY-W005327 [0,0,0,0,0,0|2,0,1]=3 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|1,0,1]=2 3 B5R0.3 CC[13C](=O)O[Na] HY-B1773AS [0,0,0,0,0,0|3,0,1]=4 4 B5R0.3 COC(=O)CN HY-Y1789 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.3 NCC(=O)O[Na] HY-W015946 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.3 NCC(O)CO HY-W002040 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.3 NC[C@@H](O)CCl HY-W108649 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.3 O=C(CO)CO HY-Y0335 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.3 O=CC(O)CO HY-128748 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.3 O=C[C@@H](O)CO HY-W008504 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.3 OC(CBr)CBr HY-W014092 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.3 OCC(O)CO HY-B1659 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.3 OCC(O)CO HY-B1659R [0,0,0,0,0,0|3,0,0]=3 14 B5R0.3 OCC(S)CS HY-B1285 [0,0,0,0,0,0|3,0,0]=3 15 B4R0.1 CC(=O)CO HY-Y1366 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 CC(C)=NO HY-W008840 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 CC(O)CN HY-W015969 [1,0,0,0,0,0|1,0,0]=2 18 B4R0.1 CC(O)CO HY-Y0921 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 CC[C@@H](C)O HY-W087952 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 CNC(=N)N HY-W005028 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 COC(N)=O HY-Y1401 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 C[C@@H](N)CO HY-W010646 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.1 C[C@@H](O)CN HY-W002295 [1,0,0,0,0,0|1,0,0]=2 24 B4R0.1 C[C@@H](O)CO HY-Z0031 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 NC(=O)CBr HY-W007330 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 NC(=O)CCl HY-W010629 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.1 NC(=O)CI HY-34477 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 NCC(=O)O HY-Y0966 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 NCC(=O)O HY-Y0966R [1,0,0,0,0,0|2,0,1]=4 30 B4R0.1 NCC(N)=O HY-Y1123 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.1 NC[13C](=O)O HY-Y0966S4 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 N[13CH2]C(=O)O HY-Y0966S2 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 N[13CH2][13C](=O)O HY-Y0966S3 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 [15NH2]CC(=O)O HY-Y0966S [1,0,0,0,0,0|2,0,1]=4 35 B4R0.2 BrCCCBr HY-Y1806 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.2 C#CCCO HY-W001947 [1,0,0,0,0,0|1,0,2]=4 37 B4R0.2 C=CCCN HY-W019321 [1,0,0,0,0,0|0,0,2]=3 38 B4R0.2 C=CCSC HY-128447 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.2 CNCCO HY-Y1783 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.2 COCCO HY-139415 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.2 NCCCO HY-Y0139 [1,0,0,0,0,0|1,0,0]=2 42 B4R0.2 O=CCCO HY-N8461 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.2 OCCCBr HY-W007337 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.2 OCCCO HY-W017758 [1,0,0,0,0,0|2,0,0]=3 45 B4R0.2 OCCCS HY-W090210 [1,0,0,0,0,0|2,0,0]=3 46 B6R0.1 CCOC(=O)CN HY-76204 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.1 COC(=O)CCN HY-W007648 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.3 CC(C)[C@H](N)CO HY-30167A [0,1,0,0,0,0|2,0,0]=3 49 B6R0.3 CC(CBr)C(=O)O HY-W015332 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.3 CC(CN)C(=O)O HY-W012974 [0,1,0,0,0,0|1,0,1]=3 51 B6R0.3 CC(CN)C(=O)O HY-W012974R [0,1,0,0,0,0|1,0,1]=3 52 B6R0.3 CC(CO)C(=O)O HY-113126 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 CCC(N)C(=O)O HY-W010590 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.3 CCC(O)C(=O)O HY-113381 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.3 CC[C@@H](N)C(=O)O HY-Y0127 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.3 CC[C@H](N)C(N)=O HY-79491 [0,1,0,0,0,0|1,0,1]=3 57 B6R0.3 CC[C@H](O)C(=O)O HY-W018499 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.3 COC(=O)C(C)N HY-W010324 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.3 COC(=O)[C@H](C)N HY-I0519 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.3 C[C@@H](CN)C(=O)O HY-113380 [0,1,0,0,0,0|1,0,1]=3 61 B6R0.3 C[C@@H](CN)C(=O)O HY-W023323 [0,1,0,0,0,0|1,0,1]=3 62 B6R0.3 NC(=O)[C@@H](N)CO HY-W008254 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.3 NCC(N)C(=O)O HY-W013674 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.3 NC[C@@H](N)C(=O)O HY-W010312 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.3 NC[C@H](N)C(=O)O HY-W013673 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.3 [C@@H](C)(NC)C(=O)O HY-W015926 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.3 [C@H](C)(N)C(=O)OC HY-W007986 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.3 [C@H](N)(CC)C(=O)O HY-W010589 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.3 [C@H](O)(CN)C(=O)O HY-W012967 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.8 CC(N)(CO)CO HY-W017054 [0,1,0,0,0,0|2,0,0]=3 71 B6R0.9 CCN(CC)N=O HY-N7434 [0,1,0,0,0,0|3,0,0]=4 72 B6R1.2 CN1CCCC1 HY-128383 [0,0,0,1,0,0|2,0,0]=3 73 B6R1.2 F[C@@H]1CCNC1 HY-40421 [0,0,0,1,0,0|1,0,0]=2 74 B6R1.2 O=C1CCOC1 HY-33900 [0,0,0,1,0,0|2,0,1]=4 75 B6R1.2 O=C1CCSC1 HY-W010594 [0,0,0,1,0,0|2,0,1]=4 76 B6R1.2 O[C@H]1CCOC1 HY-76476 [0,0,0,1,0,0|2,0,0]=3 77 B6R1.6 OCC1CNC1 HY-21336 [0,0,0,1,0,0|1,0,0]=2 78 B6R1.6 OCC1COC1 HY-W004925 [0,0,0,1,0,0|2,0,0]=3 79 B3R0.1 CNNC HY-W460407 [2,0,0,0,0,0|2,0,0]=4 80 B3R0.1 CNOC HY-41074 [2,0,0,0,0,0|2,0,0]=4 81 B3R0.1 NCCO HY-W035903 [2,0,0,0,0,0|1,0,0]=3 82 B3R0.1 NCCS HY-77591 [2,0,0,0,0,0|1,0,0]=3 83 B3R0.1 OCCO HY-Y0338 [2,0,0,0,0,0|2,0,0]=4 84 B3R0.1 OCCO HY-Y0873A [2,0,0,0,0,0|2,0,0]=4 85 B3R0.1 OCCO HY-Y0873A1 [2,0,0,0,0,0|2,0,0]=4 86 B3R0.1 OCCO HY-Y0873B [2,0,0,0,0,0|2,0,0]=4 87 B3R0.1 OCCO HY-Y0873C [2,0,0,0,0,0|2,0,0]=4 88 B3R0.1 OCCO HY-Y0873E [2,0,0,0,0,0|2,0,0]=4 89 B3R0.1 OCCO HY-Y0873F [2,0,0,0,0,0|2,0,0]=4 90 B3R0.1 OCCO HY-Y0873G [2,0,0,0,0,0|2,0,0]=4 91 B3R0.1 OCCO HY-Y0873H [2,0,0,0,0,0|2,0,0]=4 92 B3R0.1 OCCO HY-Y0873I [2,0,0,0,0,0|2,0,0]=4 93 B3R0.1 OCCO HY-Y0873J [2,0,0,0,0,0|2,0,0]=4 94 B3R0.1 OCCO HY-Y0873K [2,0,0,0,0,0|2,0,0]=4 95 B3R0.1 OCCO HY-Y0873L [2,0,0,0,0,0|2,0,0]=4 96 B3R0.1 OCCO HY-Y0873M [2,0,0,0,0,0|2,0,0]=4 97 B3R0.1 OCCO HY-Y0873N [2,0,0,0,0,0|2,0,0]=4 98 B3R0.1 OCCO HY-Y0873O [2,0,0,0,0,0|2,0,0]=4 99 B3R0.1 OCCO HY-Y0873P [2,0,0,0,0,0|2,0,0]=4 100 B3R0.1 OCCO HY-Y0873Q [2,0,0,0,0,0|2,0,0]=4 101 B3R0.2 CC(C)[O-] HY-133023 [2,0,0,0,0,0|1,0,0]=3 102 B3R0.2 CC(N)=O HY-Y0946 [2,0,0,0,0,0|1,0,1]=4 103 B3R0.2 CC(N)=S HY-Y0698 [2,0,0,0,0,0|1,0,1]=4 104 B3R0.2 CN(C)C HY-Y0504 [2,0,0,0,0,0|1,0,0]=3 105 B3R0.2 CN(C)C HY-Y0504R [2,0,0,0,0,0|1,0,0]=3 106 B3R0.2 CS(C)=O HY-Y0320R [2,0,0,0,0,0|2,0,0]=4 107 B3R0.2 C[Cr](C)C HY-D1163 [2,0,0,0,0,0|1,0,0]=3 108 B3R0.2 [13CH3]N([13CH3])[13CH3] HY-W585905 [2,0,0,0,0,0|1,0,0]=3 109 B5R0.1 CC(=O)CCO HY-W051287 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.1 CC(C)=CCO HY-W013035 [1,1,0,0,0,0|0,0,2]=4 111 B5R0.1 CC(N)CC#N HY-W018936 [1,1,0,0,0,0|0,0,1]=3 112 B5R0.1 CC(O)CCO HY-77490A [1,1,0,0,0,0|1,0,0]=3 113 B5R0.1 CCCC(N)=O HY-W088319 [1,1,0,0,0,0|1,0,1]=4 114 B5R0.1 CCOC(N)=O HY-B1207 [1,1,0,0,0,0|1,0,1]=4 115 B5R0.1 CCOC(N)=O HY-B1207R [1,1,0,0,0,0|1,0,1]=4 116 B5R0.1 CCSC(=N)N HY-101252 [1,1,0,0,0,0|1,0,1]=4 117 B5R0.1 CN(C)CC=O HY-100061A [1,1,0,0,0,0|1,0,1]=4 118 B5R0.1 C[C@@H](O)CCO HY-77490 [1,1,0,0,0,0|1,0,0]=3 119 B5R0.4 CC(C)(N)CO HY-W013027 [1,1,0,0,0,0|1,0,0]=3 120 B5R0.4 CC(C)(N)CO HY-W013027A [1,1,0,0,0,0|1,0,0]=3 121 B5R0.4 CC(C)(O)CN HY-33948 [1,1,0,0,0,0|0,0,0]=2 122 B5R0.4 CC[N+](C)(C)C HY-W101257 [1,1,0,0,0,0|1,0,0]=3 123 B5R0.4 CO[Si](C)(C)C HY-104035E [1,1,0,0,0,0|1,1,0]=4 124 B5R0.5 CC(=O)N(C)C HY-W042416 [1,1,0,0,0,0|1,0,1]=4 125 B5R0.5 CC(N)C(=O)O HY-N2362 [1,1,0,0,0,0|1,0,1]=4 126 B5R0.5 CC(O)C(C)O HY-128387 [1,1,0,0,0,0|1,0,0]=3 127 B5R0.5 CC(O)C(C)O HY-128387R [1,1,0,0,0,0|1,0,0]=3 128 B5R0.5 C[C@@H](O)[C@@H](C)O HY-W015954 [1,1,0,0,0,0|1,0,0]=3 129 B5R0.5 C[C@H](N)C(=O)O HY-N0229 [1,1,0,0,0,0|1,0,1]=4 130 B5R0.5 C[C@H](N)C(=O)O HY-N0229R [1,1,0,0,0,0|1,0,1]=4 131 B5R0.2 C#CCCCO HY-W010642 [1,1,0,0,0,0|1,0,1]=4 132 B5R0.2 CCCSSC HY-N7436 [1,1,0,0,0,0|2,0,0]=4 133 B5R0.2 CCSCCCl HY-W199190 [1,1,0,0,0,0|1,0,0]=3 134 B5R0.2 CC\C=C/CO HY-W030347 [1,1,0,0,0,0|1,0,1]=4 135 B5R0.2 NCCCCO HY-W002041 [1,1,0,0,0,0|0,0,0]=2 136 B7R0.2 CCC(C)CC(=O)O HY-W010513 [0,2,0,0,0,0|1,0,0]=3 137 B7R0.2 CCC(C)CC(=O)O HY-W010513R [0,2,0,0,0,0|1,0,0]=3 138 B7R0.2 CCC(C)CC(C)N HY-W015593 [0,2,0,0,0,0|0,0,0]=2 139 B7R0.2 CCC(C)OC(C)=O HY-158759 [0,2,0,0,0,0|1,0,1]=4 140 B7R0.2 CCC(O)CC(=O)O HY-113004 [0,2,0,0,0,0|2,0,0]=4 141 B7R0.2 NCC(O)CC(=O)O HY-B1427 [0,2,0,0,0,0|1,0,1]=4 142 B7R0.2 [C@H](N)(CO)CC(C)C HY-W012888 [0,2,0,0,0,0|2,0,0]=4 143 B7R0.5 CCCC(C)C(=O)O HY-W010516 [0,2,0,0,0,0|1,0,1]=4 144 B7R0.5 CCOC(=O)[C@@H](C)N HY-W017350 [0,2,0,0,0,0|1,0,1]=4 145 B7R0.5 CCOC(=O)[C@H](C)N HY-I0517 [0,2,0,0,0,0|1,0,1]=4 146 B7R0.7 CCOC(=O)CCN HY-Y1153 [0,2,0,0,0,0|1,0,1]=4 147 B7R0.10 OC[C@H](O)[C@H](O)CO HY-100551 [0,2,0,0,0,0|2,0,0]=4 148 B7R0.10 OC[C@H](O)[C@H](O)CO HY-100551R [0,2,0,0,0,0|2,0,0]=4 149 B7R0.10 O[C@@H](CS)[C@@H](O)CS HY-15917A [0,2,0,0,0,0|2,0,0]=4 150 B7R0.10 O[C@H](CS)[C@@H](O)CS HY-15916 [0,2,0,0,0,0|2,0,0]=4 151 B7R0.10 O[C@H](CS)[C@H](O)CS HY-15917 [0,2,0,0,0,0|2,0,0]=4 152 B7R0.10 [C@@H](O)(CO)[C@H](O)CO HY-W012846 [0,2,0,0,0,0|2,0,0]=4 153 B7R0.10 [C@H](C)(CC)[C@H](N)CO HY-W015875 [0,2,0,0,0,0|0,0,0]=2 154 B7R0.11 C[N+](C)(CF)CCO HY-107351 [0,2,0,0,0,0|2,0,0]=4 155 B7R0.13 CC(C)C(C)(N)C#N HY-W040802 [0,2,0,0,0,0|0,0,2]=4 156 B7R0.13 CCC(C)(C)C(=O)O HY-W015881 [0,2,0,0,0,0|1,0,1]=4 157 B7R0.13 CCC(C)(O)C(=O)O HY-W015874 [0,2,0,0,0,0|1,0,1]=4 158 B7R0.13 CC[C@](C)(N)C(=O)O HY-W018850 [0,2,0,0,0,0|1,0,1]=4 159 B7R0.15 CCC(CC)C(=O)O HY-W004154 [0,2,0,0,0,0|1,0,1]=4 160 B7R0.18 CC[N+](C)(CC)CC HY-W101255 [0,2,0,0,0,0|2,0,0]=4 161 B7R0.18 CC[N+](C)(CC)CC HY-W101256 [0,2,0,0,0,0|2,0,0]=4 162 B7R0.18 CC[Si](Cl)(CC)CC HY-W040306 [0,2,0,0,0,0|1,1,0]=4 163 B7R0.18 NC(CO)(CO)CO HY-D0227 [0,2,0,0,0,0|2,0,0]=4 164 B7R0.18 NC(CO)(CO)CO HY-D0227A [0,2,0,0,0,0|2,0,0]=4 165 B7R0.18 NC(CO)(CO)CO HY-D0227B [0,2,0,0,0,0|2,0,0]=4 166 B7R0.18 NC(CO)(CO)CO HY-D0227F [0,2,0,0,0,0|2,0,0]=4 167 B7R0.18 NC(CO)(CO)CO HY-D0227J [0,2,0,0,0,0|2,0,0]=4 168 B7R0.18 NC(CO)(CO)CO HY-W393372 [0,2,0,0,0,0|2,0,0]=4 169 B5R1.2 FC1CNC1 HY-W001606 [1,0,0,1,0,0|1,0,0]=3 170 B5R1.2 IC1COC1 HY-W016306 [1,0,0,1,0,0|2,0,0]=4 171 B5R1.2 OC1CCC1 HY-W013042 [1,0,0,1,0,0|1,0,0]=3 172 B5R1.2 OC1CNC1 HY-40144 [1,0,0,1,0,0|1,0,0]=3 173 B5R1.3 BrCC1CC1 HY-Y1100 [1,0,0,1,0,0|1,0,0]=3 174 B5R1.3 OCC1CO1 HY-Y1010 [1,0,0,1,0,0|2,0,0]=4 175 B7R1.1 NC[C@@H]1CCCO1 HY-W010600 [0,1,0,1,0,0|0,0,0]=2 176 B7R1.1 OC[C@@H]1CCCN1 HY-Y1126 [0,1,0,1,0,0|1,0,0]=3 177 B7R1.1 OC[C@@H]1CCNC1 HY-60263 [0,1,0,1,0,0|0,0,0]=2 178 B7R1.2 CC1CCC(=O)O1 HY-W015938 [0,1,0,1,0,0|1,0,1]=4 179 B7R1.2 CN1CCC(O)C1 HY-I0708 [0,1,0,1,0,0|1,0,0]=3 180 B7R1.2 O=C1C[C@H](O)CN1 HY-W002597 [0,1,0,1,0,0|1,0,1]=4 181 B7R1.3 BrC1CCOCC1 HY-W003396 [0,1,0,1,0,0|2,0,0]=4 182 B7R1.3 CC1CCOCO1 HY-W111914 [0,1,0,1,0,0|1,0,0]=3 183 B7R1.3 C[C@@H]1CNCCN1 HY-34767 [0,1,0,1,0,0|0,0,0]=2 184 B7R1.3 O=C1CNCCN1 HY-20128 [0,1,0,1,0,0|1,0,1]=4 185 B7R1.3 OC1CCCCC1 HY-Y1217 [0,1,0,1,0,0|2,0,0]=4 186 B7R1.4 CN1CCNC1=O HY-W005507 [0,1,0,1,0,0|1,0,1]=4 187 B7R1.4 NC1CCSC1=O HY-101404 [0,1,0,1,0,0|1,0,1]=4 188 B7R1.4 N[C@H]1CCSC1=O HY-101404A [0,1,0,1,0,0|1,0,1]=4 189 B7R1.4 O[C@@H]1CNC[C@H]1F HY-W062336 [0,1,0,1,0,0|1,0,0]=3 190 B7R1.4 [C@H]1(N)CCOC1=O HY-W015800 [0,1,0,1,0,0|1,0,1]=4 191 B7R1.18 O=C(O)C1CNC1 HY-Y0530 [0,1,0,1,0,0|1,0,1]=4 192 B7R1.14 FC1(F)CCNC1 HY-W001466 [0,1,0,1,0,0|1,0,0]=3