0 B5R0.3 CCC(=O)CO HY-W005327 [0,0,0,0,0,0|1,1,1]=3 1 B5R0.3 CCC(C)C=O HY-W020678 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 NCC(O)CO HY-W002040 [0,0,0,0,0,0|1,1,0]=2 3 B5R0.3 NC[C@@H](O)CCl HY-W108649 [0,0,0,0,0,0|2,1,0]=3 4 B5R0.3 O=C(CO)CO HY-Y0335 [0,0,0,0,0,0|0,2,1]=3 5 B5R0.3 O=C(CO)O[Na] HY-W088011B [0,0,0,0,0,0|2,1,1]=4 6 B5R0.3 O=C(CS)O[Na] HY-W115724 [0,0,0,0,0,0|2,1,1]=4 7 B5R0.3 O=CC(O)CO HY-128748 [0,0,0,0,0,0|0,2,1]=3 8 B5R0.3 O=C[C@@H](O)CO HY-W008504 [0,0,0,0,0,0|0,2,1]=3 9 B5R0.3 OC(CBr)CBr HY-W014092 [0,0,0,0,0,0|2,1,0]=3 10 B5R0.3 OCC(O)CO HY-B1659 [0,0,0,0,0,0|0,2,0]=2 11 B5R0.3 OCC(O)CO HY-B1659R [0,0,0,0,0,0|0,2,0]=2 12 B5R0.3 OCC(S)CS HY-B1285 [0,0,0,0,0,0|0,0,0]=0 13 B4R0.1 CC(=O)CO HY-Y1366 [1,0,0,0,0,0|0,1,1]=3 14 B4R0.1 CC(=O)NO HY-B1235 [1,0,0,0,0,0|1,1,1]=4 15 B4R0.1 CC(C)=NO HY-W008840 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 CC(O)CN HY-W015969 [1,0,0,0,0,0|1,1,0]=3 17 B4R0.1 CC(O)CO HY-Y0921 [1,0,0,0,0,0|0,1,0]=2 18 B4R0.1 CC[C@@H](C)O HY-W087952 [1,0,0,0,0,0|1,1,0]=3 19 B4R0.1 C[C@@H](N)CO HY-W010646 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 C[C@@H](O)CN HY-W002295 [1,0,0,0,0,0|1,1,0]=3 21 B4R0.1 C[C@@H](O)CO HY-Z0031 [1,0,0,0,0,0|0,1,0]=2 22 B4R0.1 NCC(=O)O HY-Y0966 [1,0,0,0,0,0|1,1,1]=4 23 B4R0.1 NCC(=O)O HY-Y0966R [1,0,0,0,0,0|1,1,1]=4 24 B4R0.1 NC[13C](=O)O HY-Y0966S4 [1,0,0,0,0,0|1,1,1]=4 25 B4R0.1 N[13CH2]C(=O)O HY-Y0966S2 [1,0,0,0,0,0|1,1,1]=4 26 B4R0.1 N[13CH2][13C](=O)O HY-Y0966S3 [1,0,0,0,0,0|1,1,1]=4 27 B4R0.1 O=C(O)CO HY-W015967 [1,0,0,0,0,0|0,2,1]=4 28 B4R0.1 [15NH2]CC(=O)O HY-Y0966S [1,0,0,0,0,0|1,1,1]=4 29 B4R0.2 BrCCCBr HY-Y1806 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.2 C#CCCO HY-W001947 [1,0,0,0,0,0|1,0,1]=3 31 B4R0.2 C=CCCN HY-W019321 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.2 CNCCO HY-Y1783 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.2 COCCO HY-139415 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.2 NCCCO HY-Y0139 [1,0,0,0,0,0|1,0,0]=2 35 B4R0.2 O=CCCO HY-N8461 [1,0,0,0,0,0|0,1,1]=3 36 B4R0.2 OCCCBr HY-W007337 [1,0,0,0,0,0|1,0,0]=2 37 B4R0.2 OCCCO HY-W017758 [1,0,0,0,0,0|0,1,0]=2 38 B4R0.2 OCCCS HY-W090210 [1,0,0,0,0,0|0,0,0]=1 39 B6R0.3 CC(C)[C@H](N)CO HY-30167A [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 CC(CBr)C(=O)O HY-W015332 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.3 CC(CN)C(=O)O HY-W012974 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.3 CC(CN)C(=O)O HY-W012974R [0,1,0,0,0,0|2,0,1]=4 43 B6R0.3 CC(CO)C(=O)O HY-113126 [0,1,0,0,0,0|1,1,1]=4 44 B6R0.3 CCC(N)C(=O)O HY-W010590 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.3 CCC(O)C(=O)O HY-113381 [0,1,0,0,0,0|1,1,1]=4 46 B6R0.3 CC[C@@H](N)C(=O)O HY-Y0127 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.3 CC[C@H](O)C(=O)O HY-W018499 [0,1,0,0,0,0|1,1,1]=4 48 B6R0.3 C[C@@H](CN)C(=O)O HY-113380 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.3 C[C@@H](CN)C(=O)O HY-W023323 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.3 NC(=O)[C@@H](N)CO HY-W008254 [0,1,0,0,0,0|1,1,1]=4 51 B6R0.3 NC(CO)C(=O)O HY-Y0507 [0,1,0,0,0,0|1,1,1]=4 52 B6R0.3 NC(CS)C(=O)O HY-W013651 [0,1,0,0,0,0|1,0,1]=3 53 B6R0.3 NC(CS)C(=O)O HY-W016716 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.3 NCC(N)C(=O)O HY-W013674 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.3 NC[C@@H](N)C(=O)O HY-W010312 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.3 NC[C@H](N)C(=O)O HY-W013673 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.3 N[13C@@H]([13CH2]O)[13C](=O)O HY-N0650S [0,1,0,0,0,0|1,1,1]=4 58 B6R0.3 N[C@@H](CCl)C(=O)O HY-107373 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.3 N[C@@H](CO)C(=O)O HY-N0650 [0,1,0,0,0,0|1,1,1]=4 60 B6R0.3 N[C@@H](CO)C(=O)O HY-N0650R [0,1,0,0,0,0|1,1,1]=4 61 B6R0.3 N[C@@H](CO)[13C](=O)O HY-N0650S2 [0,1,0,0,0,0|1,1,1]=4 62 B6R0.3 N[C@@H](CS)C(=O)O HY-W016715 [0,1,0,0,0,0|1,0,1]=3 63 B6R0.3 N[C@@H](CS)C(=O)O HY-W016715R [0,1,0,0,0,0|1,0,1]=3 64 B6R0.3 N[C@@H](CS)C(=O)O HY-Y0337 [0,1,0,0,0,0|1,0,1]=3 65 B6R0.3 N[C@@H](CS)C(=O)O HY-Y0337A [0,1,0,0,0,0|1,0,1]=3 66 B6R0.3 N[C@@H](CS)C(=O)O HY-Y0337R [0,1,0,0,0,0|1,0,1]=3 67 B6R0.3 N[C@H](CCl)C(=O)O HY-W015457 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.3 N[C@H](CO)C(=O)O HY-100808 [0,1,0,0,0,0|1,1,1]=4 69 B6R0.3 N[C@H](CS)C(=O)O HY-W002074 [0,1,0,0,0,0|1,0,1]=3 70 B6R0.3 N[C@H](CS)C(=O)O HY-W018555 [0,1,0,0,0,0|1,0,1]=3 71 B6R0.3 N[C@H](CS)C(=O)O HY-W055811 [0,1,0,0,0,0|1,0,1]=3 72 B6R0.3 O=C(O)C(O)CO HY-W018035 [0,1,0,0,0,0|0,2,1]=4 73 B6R0.3 [C@H](N)(CC)C(=O)O HY-W010589 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.3 [C@H](O)(CN)C(=O)O HY-W012967 [0,1,0,0,0,0|1,1,1]=4 75 B6R0.8 CC(N)(CO)CO HY-W017054 [0,1,0,0,0,0|1,1,0]=3 76 B6R1.2 F[C@@H]1CCNC1 HY-40421 [0,0,0,1,0,0|3,0,0]=4 77 B6R1.2 O=C1CCOC1 HY-33900 [0,0,0,1,0,0|1,1,1]=4 78 B6R1.2 O=C1CCSC1 HY-W010594 [0,0,0,1,0,0|1,1,1]=4 79 B6R1.2 O[C@H]1CCOC1 HY-76476 [0,0,0,1,0,0|1,1,0]=3 80 B6R1.6 OCC1CNC1 HY-21336 [0,0,0,1,0,0|2,0,0]=3 81 B6R1.6 OCC1COC1 HY-W004925 [0,0,0,1,0,0|1,1,0]=3 82 B3R0.1 NCCO HY-W035903 [2,0,0,0,0,0|1,0,0]=3 83 B3R0.1 NCCS HY-77591 [2,0,0,0,0,0|1,0,0]=3 84 B3R0.1 O=[13CH]CO HY-146995S [2,0,0,0,0,0|0,1,1]=4 85 B3R0.1 OCCO HY-Y0338 [2,0,0,0,0,0|0,1,0]=3 86 B3R0.1 OCCO HY-Y0873A [2,0,0,0,0,0|0,1,0]=3 87 B3R0.1 OCCO HY-Y0873A1 [2,0,0,0,0,0|0,1,0]=3 88 B3R0.1 OCCO HY-Y0873B [2,0,0,0,0,0|0,1,0]=3 89 B3R0.1 OCCO HY-Y0873C [2,0,0,0,0,0|0,1,0]=3 90 B3R0.1 OCCO HY-Y0873E [2,0,0,0,0,0|0,1,0]=3 91 B3R0.1 OCCO HY-Y0873F [2,0,0,0,0,0|0,1,0]=3 92 B3R0.1 OCCO HY-Y0873G [2,0,0,0,0,0|0,1,0]=3 93 B3R0.1 OCCO HY-Y0873H [2,0,0,0,0,0|0,1,0]=3 94 B3R0.1 OCCO HY-Y0873I [2,0,0,0,0,0|0,1,0]=3 95 B3R0.1 OCCO HY-Y0873J [2,0,0,0,0,0|0,1,0]=3 96 B3R0.1 OCCO HY-Y0873K [2,0,0,0,0,0|0,1,0]=3 97 B3R0.1 OCCO HY-Y0873L [2,0,0,0,0,0|0,1,0]=3 98 B3R0.1 OCCO HY-Y0873M [2,0,0,0,0,0|0,1,0]=3 99 B3R0.1 OCCO HY-Y0873N [2,0,0,0,0,0|0,1,0]=3 100 B3R0.1 OCCO HY-Y0873O [2,0,0,0,0,0|0,1,0]=3 101 B3R0.1 OCCO HY-Y0873P [2,0,0,0,0,0|0,1,0]=3 102 B3R0.1 OCCO HY-Y0873Q [2,0,0,0,0,0|0,1,0]=3 103 B3R0.2 CB(O)O HY-34449 [2,0,0,0,0,0|1,1,0]=4 104 B3R0.2 CC(=O)O HY-13443A [2,0,0,0,0,0|0,1,1]=4 105 B3R0.2 CC(=O)O HY-75153 [2,0,0,0,0,0|0,1,1]=4 106 B3R0.2 CC(=O)O HY-P0052A [2,0,0,0,0,0|0,1,1]=4 107 B3R0.2 CC(=O)O HY-W094353 [2,0,0,0,0,0|0,1,1]=4 108 B3R0.2 CC(=O)O HY-Y0849C [2,0,0,0,0,0|0,1,1]=4 109 B3R0.2 CC(C)[O-] HY-133023 [2,0,0,0,0,0|0,1,0]=3 110 B3R0.2 CN(C)C HY-Y0504 [2,0,0,0,0,0|2,0,0]=4 111 B3R0.2 CN(C)C HY-Y0504R [2,0,0,0,0,0|2,0,0]=4 112 B3R0.2 CS(C)=O HY-Y0320R [2,0,0,0,0,0|1,1,0]=4 113 B3R0.2 C[13C](=O)O HY-W772341 [2,0,0,0,0,0|0,1,1]=4 114 B3R0.2 C[Cr](C)C HY-D1163 [2,0,0,0,0,0|2,0,0]=4 115 B3R0.2 [13CH3]N([13CH3])[13CH3] HY-W585905 [2,0,0,0,0,0|2,0,0]=4 116 B5R0.1 CC(=O)CCO HY-W051287 [1,1,0,0,0,0|0,1,1]=4 117 B5R0.1 CC(=O)NCO HY-W024564 [1,1,0,0,0,0|0,1,1]=4 118 B5R0.1 CC(C)=CCO HY-W013035 [1,1,0,0,0,0|1,0,1]=4 119 B5R0.1 CC(N)CC#N HY-W018936 [1,1,0,0,0,0|2,0,0]=4 120 B5R0.1 CC(O)CCO HY-77490A [1,1,0,0,0,0|0,1,0]=3 121 B5R0.1 C[C@@H](O)CCO HY-77490 [1,1,0,0,0,0|0,1,0]=3 122 B5R0.4 CC(C)(N)CO HY-W013027 [1,1,0,0,0,0|1,0,0]=3 123 B5R0.4 CC(C)(N)CO HY-W013027A [1,1,0,0,0,0|1,0,0]=3 124 B5R0.4 CC(C)(O)CN HY-33948 [1,1,0,0,0,0|1,1,0]=4 125 B5R0.4 OCC(Br)(Br)Br HY-B1372 [1,1,0,0,0,0|2,0,0]=4 126 B5R0.4 OCC(Cl)(Cl)Cl HY-B1500 [1,1,0,0,0,0|2,0,0]=4 127 B5R0.5 CC(N)C(=O)O HY-N2362 [1,1,0,0,0,0|1,0,1]=4 128 B5R0.5 CC(O)C(=O)O HY-B1530 [1,1,0,0,0,0|0,1,1]=4 129 B5R0.5 CC(O)C(=O)O HY-B2227 [1,1,0,0,0,0|0,1,1]=4 130 B5R0.5 CC(O)C(=O)O HY-B2227D [1,1,0,0,0,0|0,1,1]=4 131 B5R0.5 CC(O)C(=O)O HY-B2227R [1,1,0,0,0,0|0,1,1]=4 132 B5R0.5 CC(O)C(=O)O HY-W250313 [1,1,0,0,0,0|0,1,1]=4 133 B5R0.5 CC(O)C(C)O HY-128387 [1,1,0,0,0,0|0,1,0]=3 134 B5R0.5 CC(O)C(C)O HY-128387R [1,1,0,0,0,0|0,1,0]=3 135 B5R0.5 C[C@@H](O)[C@@H](C)O HY-W015954 [1,1,0,0,0,0|0,1,0]=3 136 B5R0.5 C[C@H](N)C(=O)O HY-N0229 [1,1,0,0,0,0|1,0,1]=4 137 B5R0.5 C[C@H](N)C(=O)O HY-N0229R [1,1,0,0,0,0|1,0,1]=4 138 B5R0.5 C[C@H](O)C(=O)O HY-Y0479 [1,1,0,0,0,0|0,1,1]=4 139 B5R0.2 C#CCCCO HY-W010642 [1,1,0,0,0,0|1,0,0]=3 140 B5R0.2 CCCSSC HY-N7436 [1,1,0,0,0,0|2,0,0]=4 141 B5R0.2 CCSCCCl HY-W199190 [1,1,0,0,0,0|2,0,0]=4 142 B5R0.2 CC\C=C/CO HY-W030347 [1,1,0,0,0,0|1,0,1]=4 143 B5R0.2 NCCCCO HY-W002041 [1,1,0,0,0,0|1,0,0]=3 144 B5R0.2 OC\C=C/CO HY-W027631 [1,1,0,0,0,0|0,1,1]=4 145 B5R0.2 [2H]OCCO[2H] HY-Y0338S [1,1,0,0,0,0|2,0,0]=4 146 B5R0.2 [N-]=[N+]=NCCO HY-138461 [1,1,0,0,0,0|2,0,0]=4 147 B7R0.2 CCC(C)CC(=O)O HY-W010513 [0,2,0,0,0,0|2,0,0]=4 148 B7R0.2 CCC(C)CC(=O)O HY-W010513R [0,2,0,0,0,0|2,0,0]=4 149 B7R0.2 CCC(O)CC(=O)O HY-113004 [0,2,0,0,0,0|1,1,0]=4 150 B7R0.2 NCC(O)CC(=O)O HY-B1427 [0,2,0,0,0,0|1,1,0]=4 151 B7R0.2 N[C@@H](CO)CC(=O)O HY-W006063 [0,2,0,0,0,0|1,1,0]=4 152 B7R0.2 [C@H](N)(CO)CC(C)C HY-W012888 [0,2,0,0,0,0|2,0,0]=4 153 B7R0.5 CSC[C@H](N)C(=O)O HY-B2188 [0,2,0,0,0,0|1,0,1]=4 154 B7R0.5 NC(CCS)C(=O)O HY-W040821 [0,2,0,0,0,0|1,0,1]=4 155 B7R0.5 N[C@@H](CCS)C(=O)O HY-W010347 [0,2,0,0,0,0|1,0,1]=4 156 B7R0.5 N[C@@H](CCS)C(=O)O HY-W010347R [0,2,0,0,0,0|1,0,1]=4 157 B7R0.10 COC(=O)[C@@H](N)CS HY-B1038 [0,2,0,0,0,0|1,0,1]=4 158 B7R0.10 COC(=O)[C@H](N)CS HY-W018865 [0,2,0,0,0,0|1,0,1]=4 159 B7R0.10 O=C(CO)[C@@H](O)CO HY-W441330 [0,2,0,0,0,0|0,2,0]=4 160 B7R0.10 O=C[C@H](O)[C@H](O)CO HY-116956 [0,2,0,0,0,0|0,2,0]=4 161 B7R0.10 OC[C@H](O)[C@H](O)CO HY-100551 [0,2,0,0,0,0|0,2,0]=4 162 B7R0.10 OC[C@H](O)[C@H](O)CO HY-100551R [0,2,0,0,0,0|0,2,0]=4 163 B7R0.10 O[C@@H](CS)[C@@H](O)CS HY-15917A [0,2,0,0,0,0|0,1,0]=3 164 B7R0.10 O[C@H](CS)[C@@H](O)CS HY-15916 [0,2,0,0,0,0|0,1,0]=3 165 B7R0.10 O[C@H](CS)[C@H](O)CS HY-15917 [0,2,0,0,0,0|0,1,0]=3 166 B7R0.10 [C@@H](O)(CO)[C@H](O)CO HY-W012846 [0,2,0,0,0,0|0,2,0]=4 167 B7R0.10 [C@H](C)(CC)[C@H](N)CO HY-W015875 [0,2,0,0,0,0|2,0,0]=4 168 B7R0.18 NC(CO)(CO)CO HY-D0227 [0,2,0,0,0,0|0,2,0]=4 169 B7R0.18 NC(CO)(CO)CO HY-D0227A [0,2,0,0,0,0|0,2,0]=4 170 B7R0.18 NC(CO)(CO)CO HY-D0227B [0,2,0,0,0,0|0,2,0]=4 171 B7R0.18 NC(CO)(CO)CO HY-D0227F [0,2,0,0,0,0|0,2,0]=4 172 B7R0.18 NC(CO)(CO)CO HY-D0227J [0,2,0,0,0,0|0,2,0]=4 173 B7R0.18 NC(CO)(CO)CO HY-W393372 [0,2,0,0,0,0|0,2,0]=4 174 B5R1.2 FC1CNC1 HY-W001606 [1,0,0,1,0,0|2,0,0]=4 175 B5R1.2 IC1COC1 HY-W016306 [1,0,0,1,0,0|1,0,0]=3 176 B5R1.2 O=C1COC1 HY-76440 [1,0,0,1,0,0|0,1,1]=4 177 B5R1.2 OC1CCC1 HY-W013042 [1,0,0,1,0,0|1,1,0]=4 178 B5R1.2 OC1CNC1 HY-40144 [1,0,0,1,0,0|1,1,0]=4 179 B5R1.3 BrCC1CC1 HY-Y1100 [1,0,0,1,0,0|2,0,0]=4 180 B5R1.3 OCC1CO1 HY-Y1010 [1,0,0,1,0,0|0,1,0]=3 181 B7R1.1 OC[C@@H]1CCCN1 HY-Y1126 [0,1,0,1,0,0|2,0,0]=4 182 B7R1.1 OC[C@@H]1CCNC1 HY-60263 [0,1,0,1,0,0|2,0,0]=4 183 B7R1.3 BrC1CCOCC1 HY-W003396 [0,1,0,1,0,0|2,0,0]=4 184 B7R1.3 CC1CCOCO1 HY-W111914 [0,1,0,1,0,0|2,0,0]=4 185 B7R1.4 O[C@@H]1CNC[C@H]1F HY-W062336 [0,1,0,1,0,0|2,0,0]=4