0 B7R0.2 NCC(O)CC(=O)O AC-58569 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.2 NC[C@H](O)CC(=O)O AC-19148 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.2 CC(C)CB(O)O AC-46050 [1,0,0,0,0,0|1,0,1]=3 3 B6R0.2 CN(C)CC(N)=S AC-28389 [1,0,0,0,0,0|2,1,0]=4 4 B6R0.2 C[C@@H](O)CC(=O)O AC-81110 [1,0,0,0,0,0|1,0,0]=2 5 B6R0.2 C[C@@H](O)CC(=O)[O-] AC-77270 [1,0,0,0,0,0|1,0,1]=3 6 B6R0.2 C[C@H](N)CC(=O)O AC-77208 [1,0,0,0,0,0|1,0,0]=2 7 B6R0.4 CC(=O)CCCBr AC-77239 [1,0,0,0,0,0|2,0,0]=3 8 B6R0.4 CC(=O)CCCCl AC-35279 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.4 CCCCB(O)O AC-11281 [1,0,0,0,0,0|1,0,1]=3 10 B6R0.4 CNCCC(C)=O AC-83135 [1,0,0,0,0,0|2,0,0]=3 11 B6R0.4 N#CCCC(=O)O AC-79263 [1,0,0,0,0,0|1,0,1]=3 12 B6R0.4 NCCCC(=O)O AC-22540 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.4 O=C(O)CCCBr AC-34557 [1,0,0,0,0,0|1,0,0]=2 14 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O AC-74012 [0,1,0,0,0,0|0,0,0]=1 15 B8R0.2 CO[C@H](C)[C@H](N)C(=O)O AC-31946 [0,1,0,0,0,0|1,0,0]=2 16 B8R0.19 CCC(=O)CC(=O)OC AC-13288 [0,1,0,0,0,0|1,0,1]=3 17 B8R0.19 COC(=O)C[C@@H](O)CCl AC-20202 [0,1,0,0,0,0|2,0,0]=3 18 B8R0.23 CC(C)[C@@H](N)CC(=O)O AC-81175 [0,1,0,0,0,0|1,0,0]=2 19 B8R0.23 CN(CC(=O)O)C(=N)N AC-83696 [0,1,0,0,0,0|2,0,1]=4 20 B8R1.1 CCN1CCC(=O)C1 AC-96216 [0,0,0,1,0,0|2,0,0]=3 21 B8R1.1 O=C1C=C(CBr)CO1 AC-39233 [0,0,0,1,0,0|1,0,2]=4 22 B8R1.1 O=C1CC[C@@H](CO)N1 AC-45768 [0,0,0,1,0,0|3,0,0]=4 23 B8R1.1 O=C1CC[C@H](CBr)N1 AC-25275 [0,0,0,1,0,0|3,0,0]=4 24 B8R1.1 O=C1CC[C@H](CO)N1 AC-45740 [0,0,0,1,0,0|3,0,0]=4 25 B8R1.4 CC1CC(=O)CCO1 AC-40753 [0,0,0,1,0,0|2,0,0]=3 26 B8R1.4 CC1CC(O)CCN1 AC-91898 [0,0,0,1,0,0|2,0,1]=4 27 B8R1.4 CC1CCNC(C)C1 AC-79794 [0,0,0,1,0,0|2,0,1]=4 28 B8R1.4 CC1CCOC(=O)C1 AC-96315 [0,0,0,1,0,0|0,0,0]=1 29 B8R1.4 CC1CNCC(=O)N1 AC-41442 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.4 CN1CCCC(=O)C1 AC-84159 [0,0,0,1,0,0|2,0,0]=3 31 B8R1.4 CN1CCOC(=O)C1 AC-91581 [0,0,0,1,0,0|1,0,0]=2 32 B8R1.4 NC1CCCC(O)C1 AC-32513 [0,0,0,1,0,0|2,0,1]=4 33 B8R1.4 NC1CCCC(O)C1 AC-72120 [0,0,0,1,0,0|2,0,1]=4 34 B8R1.4 NC1CCNC(=O)C1 AC-24692 [0,0,0,1,0,0|2,0,0]=3 35 B8R1.4 NC1CCNC(=O)C1 AC-80838 [0,0,0,1,0,0|2,0,0]=3 36 B8R1.4 N[C@@H]1CCC[C@@H](O)C1 AC-81874 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.4 O=C1CC(O)CCN1 AC-65410 [0,0,0,1,0,0|2,0,0]=3 38 B8R1.18 CC1=C(C)OC(=O)O1 AC-13848 [0,0,0,1,0,0|1,0,2]=4 39 B8R1.18 CC1=CC(=O)OC1O AC-14034 [0,0,0,1,0,0|1,0,2]=4 40 B8R1.18 C[C@H]1NC(=O)OC1=O AC-77009 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.18 NC1CC(=O)OC1=O AC-81610 [0,0,0,1,0,0|2,0,1]=4 42 B8R1.18 NC1CC(=O)OC1=O AC-89262 [0,0,0,1,0,0|2,0,1]=4 43 B8R1.34 CC(=O)C=C1CCC1 AC-86489 [0,0,0,1,0,0|1,0,2]=4 44 B8R1.34 CC(O)CN1CCC1 AC-94166 [0,0,0,1,0,0|2,0,1]=4 45 B8R1.34 O=C(O)CC1CCC1 AC-45159 [0,0,0,1,0,0|0,0,0]=1 46 B8R1.34 O=C(O)CC1CNC1 AC-90589 [0,0,0,1,0,0|1,0,0]=2 47 B8R1.34 O=C(O)CN1CCC1 AC-94294 [0,0,0,1,0,0|1,0,0]=2 48 B8R1.51 NC1CCS(=O)(=O)C1 AC-46220 [0,0,0,1,0,0|2,0,1]=4 49 B8R1.51 O=S1(=O)CCC(Br)C1 AC-61245 [0,0,0,1,0,0|2,0,1]=4 50 B6R0.3 CCC(C)B(O)O AC-75313 [0,0,0,0,1,0|1,0,1]=3 51 B6R0.3 CCC(N)C(=O)O AC-12704 [0,0,0,0,1,0|1,0,0]=2 52 B6R0.3 CCC(N)C(=O)O AC-22541 [0,0,0,0,1,0|1,0,0]=2 53 B6R0.3 CCC(N)C(N)=O AC-12931 [0,0,0,0,1,0|2,0,0]=3 54 B6R0.3 CC[C@@H](N)C(=O)O AC-12705 [0,0,0,0,1,0|1,0,0]=2 55 B6R0.3 NC(CS)C(=O)O AC-27295 [0,0,0,0,1,0|2,0,0]=3 56 B6R0.3 NC[C@@H](N)C(=O)O AC-80565 [0,0,0,0,1,0|2,0,0]=3 57 B6R0.3 NC[C@H](N)C(=O)O AC-32482 [0,0,0,0,1,0|2,0,0]=3 58 B6R0.3 NC[C@H](O)C(=O)O AC-15048 [0,0,0,0,1,0|2,0,0]=3 59 B6R0.3 O=C(O)C(=O)CBr AC-66963 [0,0,0,0,1,0|2,0,1]=4 60 B5R0.1 C[C@@H](N)CCO AC-68296 [2,0,0,0,0,0|1,0,1]=4 61 B5R0.3 CCC(N)CO AC-76788 [2,0,0,0,0,0|1,0,0]=3 62 B5R0.3 NCC(O)CO AC-15144 [2,0,0,0,0,0|2,0,0]=4 63 B5R0.3 NC[C@@H](O)CO AC-12808 [2,0,0,0,0,0|2,0,0]=4 64 B5R0.3 NC[C@H](O)CO AC-74173 [2,0,0,0,0,0|2,0,0]=4 65 B5R0.3 OC[C@@H](O)CCl AC-11570 [2,0,0,0,0,0|2,0,0]=4 66 B7R0.10 CCC(C)C(N)CO AC-57968 [1,1,0,0,0,0|0,0,1]=3 67 B7R0.9 CC(C)(C)CC(=O)Cl AC-14006 [1,1,0,0,0,0|1,0,0]=3 68 B7R0.9 CC(C)(C)CC(=O)O AC-14005 [1,1,0,0,0,0|0,0,0]=2 69 B7R0.9 CC(C)(N)CC(=O)O AC-76582 [1,1,0,0,0,0|0,0,0]=2 70 B7R0.9 CC(C)CS(=O)(=O)Cl AC-83133 [1,1,0,0,0,0|1,0,1]=4 71 B7R0.9 CS(=O)(=O)CC(=O)O AC-76118 [1,1,0,0,0,0|2,0,0]=4 72 B7R0.16 CC(C)[C@@H](N)C(N)=O AC-61031 [1,1,0,0,0,0|1,0,0]=3 73 B7R0.16 CN(C)C(=O)C(=O)O AC-28511 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O AC-11380 [1,1,0,0,0,0|1,0,0]=3 75 B7R0.4 C=CCNCC(=O)O AC-32135 [1,1,0,0,0,0|0,0,2]=4 76 B7R0.4 CC(=O)CCCCBr AC-77132 [1,1,0,0,0,0|1,0,0]=3 77 B7R0.4 CCCCCB(O)O AC-77216 [1,1,0,0,0,0|1,0,1]=4 78 B7R0.4 CCO\C=C\C(=O)O AC-28683 [1,1,0,0,0,0|0,0,2]=4 79 B7R0.4 CNCCCC(=O)O AC-81313 [1,1,0,0,0,0|0,0,0]=2 80 B7R0.6 CC(=O)NCC(=O)O AC-22388 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.6 CC(C)NCC(=O)O AC-84846 [1,1,0,0,0,0|1,0,0]=3 82 B7R0.13 CC(C)(CCl)C(=O)Cl AC-17331 [0,1,0,0,1,0|2,0,0]=4 83 B9R0.7 CC(C)C(=O)NCC(=O)O AC-81387 [0,1,0,0,0,1|1,0,1]=4 84 B9R0.48 CCOC(=O)CCC(=O)O AC-28768 [0,1,0,0,0,1|1,0,1]=4 85 B9R0.79 CC(C)C(O)C(N)C(=O)O AC-86417 [0,2,0,0,0,0|1,0,0]=3 86 B9R0.34 CCCC(=O)CC(=O)OC AC-61158 [0,2,0,0,0,0|1,0,1]=4 87 B9R0.11 CC(C)(CC(=O)O)C(=O)O AC-76953 [0,2,0,0,0,0|1,0,1]=4 88 B7R1.1 CNC1CCOC1 AC-87875 [1,0,0,1,0,0|1,0,1]=4 89 B7R1.2 CC1CNC(=O)C1 AC-86644 [1,0,0,1,0,0|1,0,0]=3 90 B7R1.2 CN1CCC(=O)C1 AC-31742 [1,0,0,1,0,0|1,0,0]=3 91 B7R1.2 CN1CCC(O)C1 AC-44686 [1,0,0,1,0,0|1,0,1]=4 92 B7R1.2 CN1CC[C@H](O)C1 AC-45770 [1,0,0,1,0,0|1,0,1]=4 93 B7R1.2 NC1CCC(=O)C1 AC-82061 [1,0,0,1,0,0|1,0,0]=3 94 B7R1.2 NC1CCC(=O)C1 AC-84406 [1,0,0,1,0,0|1,0,0]=3 95 B7R1.2 NC1CNC(=O)C1 AC-91662 [1,0,0,1,0,0|2,0,0]=4 96 B7R1.2 NC1CNC(=O)C1 AC-92213 [1,0,0,1,0,0|2,0,0]=4 97 B7R1.2 N[C@H]1CC[C@@H](O)C1 AC-79678 [1,0,0,1,0,0|1,0,1]=4 98 B7R1.2 N[C@H]1CC[C@@H](O)C1 AC-81200 [1,0,0,1,0,0|1,0,1]=4 99 B7R1.2 O=C1CC(O)CN1 AC-45367 [1,0,0,1,0,0|2,0,0]=4 100 B7R1.2 O=C1C[C@H](O)CN1 AC-16846 [1,0,0,1,0,0|2,0,0]=4 101 B7R1.3 ClC1CCOCC1 AC-93376 [1,0,0,1,0,0|1,0,1]=4 102 B7R1.3 OC1CCOCC1 AC-40767 [1,0,0,1,0,0|1,0,1]=4 103 B7R1.6 NCCC1CCC1 AC-87674 [1,0,0,1,0,0|1,0,1]=4 104 B7R1.6 OCCC1CCC1 AC-84374 [1,0,0,1,0,0|0,0,1]=3 105 B7R1.10 CCN1CC(O)C1 AC-92379 [1,0,0,1,0,0|1,0,1]=4 106 B7R1.10 N#CC1CC(=O)C1 AC-37976 [1,0,0,1,0,0|1,0,1]=4 107 B7R1.10 O=C1CC(CBr)C1 AC-82042 [1,0,0,1,0,0|1,0,0]=3 108 B7R1.10 O=C1CC(CO)C1 AC-81896 [1,0,0,1,0,0|1,0,0]=3 109 B7R1.12 CC1CC1C(N)=O AC-91394 [1,0,0,1,0,0|1,0,0]=3 110 B7R1.20 N=C(N)CC1CC1 AC-95253 [1,0,0,1,0,0|2,0,0]=4 111 B7R1.20 O=C(O)CC1CC1 AC-15568 [1,0,0,1,0,0|0,0,0]=2 112 B7R1.14 CC1(O)CCCC1 AC-37946 [1,0,0,1,0,0|1,0,1]=4 113 B7R1.18 CC(O)C1CCC1 AC-80542 [1,0,0,1,0,0|1,0,1]=4 114 B7R1.18 N=C(N)C1CCC1 AC-71670 [1,0,0,1,0,0|2,0,0]=4 115 B7R1.18 NC(=O)C1CCC1 AC-71954 [1,0,0,1,0,0|1,0,0]=3 116 B7R1.18 NC(=O)C1CCN1 AC-59671 [1,0,0,1,0,0|2,0,0]=4 117 B7R1.18 O=C(O)C1CCC1 AC-11357 [1,0,0,1,0,0|0,0,0]=2 118 B7R1.18 O=C(O)C1CCO1 AC-40084 [1,0,0,1,0,0|1,0,0]=3 119 B7R1.18 O=C(O)C1CNC1 AC-16023 [1,0,0,1,0,0|1,0,0]=3 120 B7R1.18 O=C(O)C1COC1 AC-40085 [1,0,0,1,0,0|1,0,0]=3 121 B7R1.18 O=C(O)[C@@H]1CCN1 AC-16024 [1,0,0,1,0,0|1,0,0]=3 122 B7R1.18 O=C(O)[C@H]1CCN1 AC-20594 [1,0,0,1,0,0|1,0,0]=3 123 B7R1.18 OB(O)C1CCC1 AC-79309 [1,0,0,1,0,0|1,0,1]=4 124 B7R1.19 CC1(C(=O)O)CC1 AC-37948 [0,0,0,1,1,0|0,0,0]=2 125 B7R1.19 NC(=O)C1(Br)CC1 AC-74006 [0,0,0,1,1,0|2,0,0]=4 126 B7R1.19 NC(=O)C1(N)CC1 AC-45564 [0,0,0,1,1,0|2,0,0]=4 127 B7R1.19 NC1(C(=O)O)CC1 AC-22604 [0,0,0,1,1,0|1,0,0]=3 128 B7R1.19 O=C(O)C1(O)CC1 AC-45126 [0,0,0,1,1,0|1,0,0]=3 129 B9R1.1 COC1CCC(=O)CC1 AC-62163 [0,0,0,1,0,1|2,0,0]=4 130 B9R1.1 O=C1CCC(CO)CC1 AC-72353 [0,0,0,1,0,1|2,0,0]=4 131 B9R1.1 O=C1CCC(CO)CN1 AC-89101 [0,0,0,1,0,1|2,0,0]=4 132 B9R1.35 CC(=O)N1CCC(Br)C1 AC-94637 [0,0,0,1,0,1|2,0,0]=4 133 B9R1.35 CC(=O)N1CCC(N)C1 AC-45636 [0,0,0,1,0,1|2,0,0]=4 134 B9R1.35 CC(=O)N1CCC(N)C1 AC-85189 [0,0,0,1,0,1|2,0,0]=4 135 B9R1.35 CN1CCC(C(=O)O)C1 AC-31739 [0,0,0,1,0,1|1,0,0]=3 136 B9R1.35 CN1CCC(C(=O)O)C1 AC-50464 [0,0,0,1,0,1|1,0,0]=3 137 B9R1.35 C[C@@H]1CN[C@H](C(=O)O)C1 AC-66634 [0,0,0,1,0,1|1,0,0]=3 138 B9R1.35 N[C@@H]1CC[C@@H](C(=O)O)C1 AC-80367 [0,0,0,1,0,1|1,0,0]=3 139 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 AC-79269 [0,0,0,1,0,1|1,0,0]=3 140 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 AC-45056 [0,0,0,1,0,1|1,0,0]=3 141 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 AC-83227 [0,0,0,1,0,1|2,0,0]=4 142 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 AC-16840 [0,0,0,1,0,1|2,0,0]=4 143 B9R1.35 O=C(O)[C@H]1CC[C@@H](O)C1 AC-83990 [0,0,0,1,0,1|1,0,0]=3 144 B9R1.35 O=C(O)[C@H]1C[C@@H](F)CN1 AC-85839 [0,0,0,1,0,1|2,0,0]=4 145 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 AC-16841 [0,0,0,1,0,1|2,0,0]=4 146 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 AC-66775 [0,0,0,1,0,1|2,0,0]=4 147 B9R1.35 O=C1CCC(C(=O)O)N1 AC-24041 [0,0,0,1,0,1|1,0,1]=4 148 B9R1.35 O=C1CC[C@H](C(=O)O)N1 AC-10288 [0,0,0,1,0,1|1,0,1]=4 149 B9R1.49 CN1CCCC(=O)CC1 AC-56154 [0,0,0,1,0,1|2,0,0]=4 150 B9R1.49 CN1CCNC(=O)CC1 AC-58165 [0,0,0,1,0,1|2,0,0]=4 151 B9R1.95 O=C(O)C1CC(CO)C1 AC-81419 [0,0,0,1,0,1|1,0,0]=3 152 B9R1.37 CC1=C(O)C(=O)OC1C AC-28455 [0,1,0,1,0,0|0,0,2]=4 153 B9R1.41 CN1CCC[C@@H]1C(=O)O AC-84576 [0,1,0,1,0,0|1,0,0]=3 154 B9R1.41 CN1CCC[C@H]1C(=O)O AC-45706 [0,1,0,1,0,0|1,0,0]=3 155 B9R1.41 NC1CCCC1C(=O)O AC-84484 [0,1,0,1,0,0|1,0,0]=3 156 B9R1.41 O=C(O)C1CCNC1=O AC-76461 [0,1,0,1,0,0|1,0,1]=4 157 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O AC-83608 [0,1,0,1,0,0|1,0,0]=3 158 B9R1.7 CCC[C@H]1COC(=O)C1 AC-75377 [0,1,0,1,0,0|0,0,0]=2 159 B9R1.13 CC(=O)CC1OCCO1 AC-85084 [0,1,0,1,0,0|2,0,0]=4 160 B9R1.13 NC(=O)NC1CCCC1 AC-87436 [0,1,0,1,0,0|2,0,0]=4 161 B9R1.13 O=C(Cl)OC1CCCC1 AC-20166 [0,1,0,1,0,0|2,0,0]=4 162 B9R1.13 O=C(O)CC1CCCC1 AC-45162 [0,1,0,1,0,0|0,0,0]=2 163 B9R1.13 O=C(O)CC1CCNC1 AC-45709 [0,1,0,1,0,0|0,0,0]=2 164 B9R1.13 O=C(O)CC1CCOC1 AC-31430 [0,1,0,1,0,0|0,0,0]=2 165 B9R1.34 CC1CC(=O)CC(=O)C1 AC-81199 [0,1,0,1,0,0|1,0,1]=4 166 B9R1.34 CC1CC(=O)CC(C)C1 AC-81277 [0,1,0,1,0,0|1,0,0]=3 167 B9R1.34 CC1CC(=O)CC(C)N1 AC-76209 [0,1,0,1,0,0|1,0,0]=3 168 B9R1.38 CC1(C)OC(=O)CC1=O AC-15372 [0,1,0,1,0,0|1,0,1]=4 169 B9R1.66 CC1(C)CC(=O)CCN1 AC-71729 [0,1,0,1,0,0|2,0,0]=4 170 B9R1.66 CC1(C)CC(=O)CCO1 AC-40742 [0,1,0,1,0,0|2,0,0]=4 171 B9R1.66 CC1(C)CCCC(=O)C1 AC-68550 [0,1,0,1,0,0|1,0,0]=3 172 B9R1.66 CC1(O)CCOC(=O)C1 AC-32060 [0,1,0,1,0,0|0,0,0]=2 173 B9R1.137 C\C(=C\C(=O)O)C1CC1 AC-75599 [0,1,0,1,0,0|0,0,2]=4 174 B9R1.137 NC(CC(=O)O)C1CC1 AC-92410 [0,1,0,1,0,0|1,0,0]=3 175 B9R1.2 N#CC1CCCC(=O)C1 AC-80195 [0,1,0,1,0,0|1,0,1]=4 176 B9R1.2 O=C1CCCC(CO)C1 AC-84030 [0,1,0,1,0,0|1,0,0]=3 177 B9R1.79 NCC(=O)NC1CCC1 AC-59646 [0,1,0,1,0,0|2,0,0]=4 178 B9R1.113 COC(=O)CC1(N)CC1 AC-94470 [0,1,0,1,0,0|1,0,0]=3 179 B9R1.114 O=S(=O)(Cl)CC1CCC1 AC-92160 [0,1,0,1,0,0|1,0,1]=4 180 B5R0.5 CC(C)B(O)O AC-75312 [1,0,0,0,1,0|1,0,1]=4 181 B5R0.5 CC(S)C(=O)O AC-65008 [1,0,0,0,1,0|1,0,0]=3 182 B5R0.5 C[C@@H](N)C(N)=O AC-77271 [1,0,0,0,1,0|2,0,0]=4 183 B5R0.5 C[C@H](N)C(=O)O AC-77155 [1,0,0,0,1,0|1,0,0]=3 184 B5R0.5 C[C@H](N)C(N)=O AC-11061 [1,0,0,0,1,0|2,0,0]=4 185 B5R0.5 O=C(O)C(F)F AC-18400 [1,0,0,0,1,0|2,0,0]=4