0 B8R1.4 C[C@H]1CC=CC(=O)O1 C08502 [0,0,0,0,0,0|1,0,2]=3 1 B8R1.4 O=C1CCCC(=O)C1 C01066 [0,0,0,0,0,0|1,0,1]=2 2 B8R1.4 O=C1CCCC(=O)N1 C07275 [0,0,0,0,0,0|2,0,1]=3 3 B8R1.4 O=C1CCCC(O)C1 C03228 [0,0,0,0,0,0|1,0,0]=1 4 B8R1.4 O=C1CCNC(=O)N1 C00429 [0,0,0,0,0,0|3,0,1]=4 5 B7R1.3 NC1CCCCC1 C00571 [1,0,0,0,0,0|1,0,1]=3 6 B7R1.3 O=C1C=CCCC1 C02395 [1,0,0,0,0,0|0,0,2]=3 7 B7R1.3 O=C1CCCCC1 C00414 [1,0,0,0,0,0|0,0,0]=1 8 B7R1.3 O=C1CCCCO1 C02240 [1,0,0,0,0,0|1,0,0]=2 9 B7R1.3 OC1CCCCC1 C00854 [1,0,0,0,0,0|0,0,2]=3 10 B9R1.34 O=C1C=C(O)CC(O)C1 C06719 [0,1,0,0,0,0|1,0,2]=4 11 B7R0.2 CCC(=O)CC(=O)O C02233 [0,0,1,0,0,0|2,0,1]=4 12 B7R0.2 NCC(O)CC(=O)O C03678 [0,0,1,0,0,0|3,0,0]=4 13 B7R0.2 [*]CC([*])OC(C)=O C12282 [0,0,1,0,0,0|3,0,0]=4 14 B7R0.2 [*]OC(C)CC([*])=O C06143 [0,0,1,0,0,0|3,0,0]=4 15 B7R0.2 [*]O[C@H](C)CC([*])=O C11551 [0,0,1,0,0,0|3,0,0]=4 16 B7R0.2 [*]O[C@H](C)CC([*])=O C11552 [0,0,1,0,0,0|3,0,0]=4 17 B7R0.2 [*]SC(=O)C[C@@H](C)O C04618 [0,0,1,0,0,0|3,0,0]=4 18 B7R0.4 CC(=O)NCCC=O C18170 [0,0,1,0,0,0|2,0,1]=4 19 B7R0.4 CC(C)CCOC=O C12293 [0,0,1,0,0,0|1,0,0]=2 20 B7R0.4 CC(C)CCON=O C07457 [0,0,1,0,0,0|2,0,0]=3 21 B7R0.4 CCCCCC(=O)O C01585 [0,0,1,0,0,0|1,0,0]=2 22 B7R0.4 CCCCCC(C)=O C08380 [0,0,1,0,0,0|0,0,0]=1 23 B7R0.4 CCCCOC(C)=O C12304 [0,0,1,0,0,0|1,0,0]=2 24 B7R0.4 CNCCCC(=O)O C15987 [0,0,1,0,0,0|2,0,0]=3 25 B7R0.4 NCCCCC(=O)O C00431 [0,0,1,0,0,0|2,0,0]=3 26 B7R0.4 NCCCCC(N)=O C00990 [0,0,1,0,0,0|2,0,0]=3 27 B7R0.4 O=C(O)CCCCO C02804 [0,0,1,0,0,0|2,0,0]=3 28 B7R0.4 O=CCCCC(=O)O C03273 [0,0,1,0,0,0|2,0,1]=4 29 B7R0.4 [*]CCCCC(=O)[O-] C03129 [0,0,1,0,0,0|2,0,0]=3 30 B7R0.7 CCNC(=S)NCC C19400 [0,0,1,0,0,0|2,1,0]=4 31 B7R1.2 O=C1CCC(=O)N1 C07273 [0,0,0,0,1,0|2,0,1]=4 32 B7R1.2 O=C1CCC(=O)O1 C19524 [0,0,0,0,1,0|2,0,1]=4 33 B7R1.4 C=C1CCOC1=O C20578 [0,0,0,0,1,0|1,0,2]=4 34 B7R1.4 CN1CCCC1=O C11118 [0,0,0,0,1,0|1,0,0]=2 35 B7R1.4 NC1CCOC1=O C02926 [0,0,0,0,1,0|2,0,0]=3 36 B7R1.4 NC1CONC1=O C06682 [0,0,0,0,1,0|3,0,0]=4 37 B7R1.4 N[C@H]1CCOC1=O C19777 [0,0,0,0,1,0|2,0,0]=3 38 B7R1.4 [C@@H]1(N)CONC1=O C08057 [0,0,0,0,1,0|3,0,0]=4 39 B9R1.48 O=C1CCCCC(O)O1 C03241 [0,0,0,0,0,1|2,0,0]=3 40 B6R0.1 COCC(=O)OC C14601 [1,0,1,0,0,0|2,0,0]=4 41 B6R0.1 [*]SC(=O)CCC C05745 [1,0,1,0,0,0|2,0,0]=4 42 B6R0.2 CC(=O)CC(C)=O C15499 [1,0,1,0,0,0|1,0,1]=4 43 B6R0.2 CC(=O)CC(C)C C19263 [1,0,1,0,0,0|0,0,0]=2 44 B6R0.2 CC(C)CC(=O)O C08262 [1,0,1,0,0,0|1,0,0]=3 45 B6R0.2 CC(O)CC(N)=O C11109 [1,0,1,0,0,0|2,0,0]=4 46 B6R0.2 CN(C)CC(=O)O C01026 [1,0,1,0,0,0|2,0,0]=4 47 B6R0.2 C[C@@H](O)CC(=O)O C01089 [1,0,1,0,0,0|2,0,0]=4 48 B6R0.2 C[C@H](O)CC(=O)O C03197 [1,0,1,0,0,0|2,0,0]=4 49 B6R0.2 C[S+](C)CC(=O)O C03392 [1,0,1,0,0,0|2,0,0]=4 50 B6R0.4 CC(=O)SCCN C03537 [1,0,1,0,0,0|2,0,0]=4 51 B6R0.4 CC(C)CCC=O C02373 [1,0,1,0,0,0|0,0,0]=2 52 B6R0.4 CC(C)C\C=N\O C17255 [1,0,1,0,0,0|2,0,0]=4 53 B6R0.4 CCCCC(=O)O C00803 [1,0,1,0,0,0|1,0,0]=3 54 B6R0.4 CCCCC(N)=O C01842 [1,0,1,0,0,0|1,0,0]=3 55 B6R0.4 CCCOC(N)=O C19514 [1,0,1,0,0,0|2,0,0]=4 56 B6R0.4 CCNCC(=O)O C11735 [1,0,1,0,0,0|2,0,0]=4 57 B6R0.4 CSCCC(=O)O C08276 [1,0,1,0,0,0|2,0,0]=4 58 B6R0.4 NCCCC(=O)O C00334 [1,0,1,0,0,0|2,0,0]=4 59 B6R0.4 O=C(O)CCCO C00989 [1,0,1,0,0,0|2,0,0]=4 60 B6R0.4 O=C(O)CCCO C01991 [1,0,1,0,0,0|2,0,0]=4 61 B6R0.4 O=C(O)CCCS C21736 [1,0,1,0,0,0|2,0,0]=4 62 B6R0.4 [*]CCNC(C)=O C15535 [1,0,1,0,0,0|2,0,0]=4 63 B6R0.6 CCCCCCN C08306 [1,0,1,0,0,0|1,0,1]=4 64 B6R0.6 CCCCOC=O C21713 [1,0,1,0,0,0|1,0,0]=3 65 B6R0.6 CCC\C=C\C=O C08497 [1,0,1,0,0,0|0,0,2]=4 66 B6R0.6 CC\C=C/CC=O C16310 [1,0,1,0,0,0|0,0,2]=4 67 B6R0.6 CC\C=C/CCO C08492 [1,0,1,0,0,0|1,0,1]=4 68 B6R0.6 CNCCCC=O C10974 [1,0,1,0,0,0|1,0,0]=3 69 B6R0.6 CNCCCCN C02723 [1,0,1,0,0,0|2,0,0]=4 70 B6R0.6 NCCCCC=O C12455 [1,0,1,0,0,0|1,0,0]=3 71 B6R0.6 O=CCCCC=O C12518 [1,0,1,0,0,0|1,0,1]=4 72 B6R1.1 C1=NCCCC1 C06181 [2,0,0,0,0,0|1,0,0]=3 73 B6R1.1 C1CCCCC1 C11249 [2,0,0,0,0,0|0,0,1]=3 74 B6R1.1 C1CCNCC1 C01746 [2,0,0,0,0,0|1,0,0]=3 75 B6R1.1 C1CNCCN1 C07973 [2,0,0,0,0,0|2,0,0]=4 76 B6R1.1 C1CNCCN1 C12839 [2,0,0,0,0,0|2,0,0]=4 77 B6R1.1 C1COCCN1 C14452 [2,0,0,0,0,0|2,0,0]=4 78 B6R1.1 C1COCCO1 C14440 [2,0,0,0,0,0|2,0,0]=4 79 B6R1.1 C1CSCCS1 C01871 [2,0,0,0,0,0|2,0,0]=4 80 B8R0.2 CC(=O)[C@@H](O)[C@H](O)CO C06257 [0,1,1,0,0,0|2,0,0]=4 81 B8R0.2 CCC(C)C(=O)C(=O)O C03465 [0,1,1,0,0,0|1,0,1]=4 82 B8R0.2 CCC(C)C(N)C(=O)O C16434 [0,1,1,0,0,0|1,0,0]=3 83 B8R0.2 CC[C@@H](C)C(=O)C(=O)O C06008 [0,1,1,0,0,0|1,0,1]=4 84 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O C06418 [0,1,1,0,0,0|1,0,0]=3 85 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O C21096 [0,1,1,0,0,0|1,0,0]=3 86 B8R0.2 CC[C@H](C)C(=O)C(=O)O C00671 [0,1,1,0,0,0|1,0,1]=4 87 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O C21092 [0,1,1,0,0,0|1,0,0]=3 88 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O C00407 [0,1,1,0,0,0|1,0,0]=3 89 B8R0.5 CCOC(=O)CC(C)=O C03500 [0,1,1,0,0,0|1,0,1]=4 90 B8R0.5 CCOC(=O)CC(C)C C12290 [0,1,1,0,0,0|0,0,0]=2 91 B8R0.5 CCOC(=O)C[C@@H](C)O C03499 [0,1,1,0,0,0|1,0,0]=3 92 B8R0.16 CCN(CC)CC(=O)O C16647 [0,1,1,0,0,0|2,0,0]=4 93 B8R0.23 CC(C)CC(=O)C(=O)O C00233 [0,1,1,0,0,0|1,0,1]=4 94 B8R0.23 CC(C)[C@H](N)CC(=O)O C02486 [0,1,1,0,0,0|2,0,0]=4 95 B8R0.6 C=CC(=O)OCCCC C10921 [0,1,1,0,0,0|1,0,1]=4 96 B8R0.6 CCCCCC(=O)CC C17145 [0,1,1,0,0,0|0,0,0]=2 97 B8R0.6 CCCCCC(=O)NC C02722 [0,1,1,0,0,0|0,0,0]=2 98 B8R0.6 CCCCCC(O)CC C17144 [0,1,1,0,0,0|0,0,2]=4 99 B8R0.6 [*]SC(=O)CCCCC C05749 [0,1,1,0,0,0|1,0,0]=3 100 B8R0.7 CC(=O)NCCCC=O C05936 [0,1,1,0,0,0|1,0,1]=4 101 B8R0.7 CC(=O)NCCCCN C02714 [0,1,1,0,0,0|1,0,0]=3 102 B8R0.7 CCCCCCC(=O)O C17714 [0,1,1,0,0,0|1,0,0]=3 103 B8R0.7 NCCCCCC(=O)O C02378 [0,1,1,0,0,0|1,0,0]=3 104 B8R0.7 NCCCCNC(N)=O C00436 [0,1,1,0,0,0|2,0,0]=4 105 B8R0.7 O=C(O)CCCCCO C06103 [0,1,1,0,0,0|1,0,0]=3 106 B8R0.7 O=CCCCCC(=O)O C06102 [0,1,1,0,0,0|1,0,1]=4 107 B8R0.8 CCCCC(=O)C(=O)O C00902 [0,1,1,0,0,0|1,0,1]=4 108 B8R0.8 CCCC[C@H](N)C(=O)O C01933 [0,1,1,0,0,0|1,0,0]=3 109 B8R0.8 CSCCC(N)C(=O)O C01733 [0,1,1,0,0,0|2,0,0]=4 110 B8R0.8 CSCC[C@@H](N)C(=O)O C00855 [0,1,1,0,0,0|2,0,0]=4 111 B8R0.8 CSCC[C@H](N)C(=O)O C00073 [0,1,1,0,0,0|2,0,0]=4 112 B8R0.8 C[Se]CC[C@H](N)C(=O)O C05335 [0,1,1,0,0,0|2,0,0]=4 113 B8R0.8 NCCCC(N)C(=O)O C01602 [0,1,1,0,0,0|2,0,0]=4 114 B8R0.8 NCCC[C@@H](N)C(=O)O C00515 [0,1,1,0,0,0|2,0,0]=4 115 B8R0.8 NCCC[C@@H](N)C(=O)O C11320 [0,1,1,0,0,0|2,0,0]=4 116 B8R0.8 NCCC[C@H](N)C(=O)O C00077 [0,1,1,0,0,0|2,0,0]=4 117 B8R0.21 C[N+](C)(C)CCCC=O C01149 [0,1,1,0,0,0|1,0,0]=3 118 B8R0.28 CC(=O)CCC=C(C)C C07287 [0,1,1,0,0,0|0,0,2]=4 119 B8R0.28 CC(=O)CCCC(=O)O C02129 [0,1,1,0,0,0|1,0,1]=4 120 B8R0.28 CC(=O)OCCC(C)C C12296 [0,1,1,0,0,0|1,0,0]=3 121 B8R0.28 CC(C)=CCCC(C)O C07288 [0,1,1,0,0,0|1,0,1]=4 122 B8R0.22 CCCN(CCC)N=O C19279 [0,1,1,0,0,0|1,0,0]=3 123 B8R1.2 C=CC1CC=CCC1 C19310 [1,1,0,0,0,0|0,0,2]=4 124 B8R1.2 O=NN1CCCCC1 C19284 [1,1,0,0,0,0|1,0,0]=3 125 B8R1.2 O=NN1CCOCC1 C19283 [1,1,0,0,0,0|2,0,0]=4 126 B8R1.2 [C-]#[N+]C1CCCCC1 C11520 [1,1,0,0,0,0|0,0,2]=4 127 B8R1.3 O=C1CCC(=O)CC1 C08063 [1,1,0,0,0,0|0,0,1]=3 128 B8R1.5 O=C1CCCCC1=O C06105 [1,1,0,0,0,0|0,0,1]=3 129 B8R1.5 O=C1CCCCC1O C01147 [1,1,0,0,0,0|0,0,0]=2 130 B8R1.5 O[C@@H]1CCCC[C@H]1O C03739 [1,1,0,0,0,0|0,0,2]=4 131 B8R1.5 O[C@H]1CCCC[C@H]1O C12313 [1,1,0,0,0,0|0,0,2]=4 132 B8R1.72 C[N+]1(C)CCCCC1 C18475 [1,1,0,0,0,0|1,0,1]=4 133 B8R1.11 C=CN1CCCC1=O C19548 [0,1,0,0,1,0|1,0,1]=4 134 B10R1.113 CN1CCC=C(C(=O)O)C1 C10128 [0,2,0,0,0,0|1,0,1]=4 135 B10R1.119 O=C1OC[C@@H](O)[C@H](O)[C@H]1O C02266 [0,2,0,0,0,0|2,0,0]=4 136 B10R1.119 O=C1OC[C@H](O)[C@H](O)[C@H]1O C05405 [0,2,0,0,0,0|2,0,0]=4 137 B10R1.329 CC1(O)CC(=O)OC(O)C1 C00772 [0,2,0,0,0,0|1,0,0]=3 138 B10R1.329 CC1=CC(=O)CC(C)(C)C1 C14743 [0,2,0,0,0,0|0,0,2]=4 139 B8R1.7 NC(=O)[C@@H]1CCCN1 C19781 [0,0,1,1,0,0|2,0,0]=4 140 B8R1.7 O=C(O)C1CCCN1 C16435 [0,0,1,1,0,0|2,0,0]=4 141 B8R1.7 O=C(O)C1CCCS1 C11074 [0,0,1,1,0,0|2,0,0]=4 142 B8R1.7 O=C(O)[C@@H]1CCCN1 C00148 [0,0,1,1,0,0|2,0,0]=4 143 B8R1.7 O=C(O)[C@H]1CCCN1 C00763 [0,0,1,1,0,0|2,0,0]=4 144 B8R1.22 O=C1CCCCCN1 C06593 [0,0,1,1,0,0|1,0,0]=3 145 B8R1.22 O=C1CCCCCO1 C01880 [0,0,1,1,0,0|1,0,0]=3 146 B6R0.3 CC(CN)C(=O)O C05145 [0,0,1,0,1,0|2,0,0]=4 147 B6R0.3 CC(CO)C(=O)O C01188 [0,0,1,0,1,0|2,0,0]=4 148 B6R0.3 CCC(C)C(=O)O C18319 [0,0,1,0,1,0|1,0,0]=3 149 B6R0.3 CC[C@@H](N)C(=O)O C02261 [0,0,1,0,1,0|2,0,0]=4 150 B6R0.3 CC[C@H](N)C(=O)O C02356 [0,0,1,0,1,0|2,0,0]=4 151 B6R0.3 CC[C@H](O)C(=O)O C05984 [0,0,1,0,1,0|2,0,0]=4 152 B6R0.3 CN[C@@H](C)C(=O)O C02721 [0,0,1,0,1,0|2,0,0]=4 153 B6R0.3 C[C@@H](CN)C(=O)O C03284 [0,0,1,0,1,0|2,0,0]=4 154 B6R0.3 C[C@@H](CO)C(=O)O C06001 [0,0,1,0,1,0|2,0,0]=4 155 B6R0.3 C[C@H](CN)C(=O)O C01205 [0,0,1,0,1,0|2,0,0]=4 156 B6R1.2 CC1=NCCC1 C20808 [1,0,0,0,1,0|1,0,1]=4 157 B6R1.2 C[C@@H]1CCCN1 C20809 [1,0,0,0,1,0|1,0,0]=3 158 B6R1.2 C[N+]1=CCCC1 C06178 [1,0,0,0,1,0|1,0,0]=3 159 B6R1.2 O=C1CCCC1 C00557 [1,0,0,0,1,0|0,0,0]=2 160 B6R1.2 O=C1CCCO1 C01770 [1,0,0,0,1,0|1,0,0]=3 161 B6R1.2 O=C1NCCO1 C06695 [1,0,0,0,1,0|2,0,0]=4 162 B6R1.2 O=C1OCCO1 C20363 [1,0,0,0,1,0|2,0,0]=4 163 B6R1.2 OC1CCCC1 C02020 [1,0,0,0,1,0|1,0,0]=3 164 B6R1.5 CC1CC(=O)O1 C19201 [0,0,0,0,2,0|1,0,0]=3