0 B7R0.7 CCC[C@H](Br)CCBr D94373 [0,0,0,0,0,0|4,0,0]=4 1 B7R0.7 CCC[C@H](N)CCO AT20461 [0,0,0,0,0,0|4,0,0]=4 2 B7R0.7 CCC[C@H](N)CCO I11080 [0,0,0,0,0,0|4,0,0]=4 3 B7R0.7 CCC[C@H](N)CCO N12794 [0,0,0,0,0,0|4,0,0]=4 4 B7R0.7 CCOP(C)OCC 28742 [0,0,0,0,0,0|1,0,0]=1 5 B6R0.1 CCC[C@@H](Br)CC D78429 [1,0,0,0,0,0|2,0,0]=3 6 B6R0.1 CCC[C@H](N)CO C13482 [1,0,0,0,0,0|3,0,0]=4 7 B6R0.1 CCO[C@@H](C)CO 91003 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.1 CC[C@H](S)CCO D84734 [1,0,0,0,0,0|3,0,0]=4 9 B6R0.1 COC(=O)OCCl R10013 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.6 CCOCCCBr A11082 [1,0,0,0,0,0|2,0,0]=3 11 B6R0.6 CCOCCON W15834 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.1 CCCC(=O)OCCO D81566 [0,1,0,0,0,0|2,0,1]=4 13 B8R0.1 CCCC[C@H](C)CCO D93301 [0,1,0,0,0,0|3,0,0]=4 14 B8R0.1 CCC[C@H](C)CCCO A12859 [0,1,0,0,0,0|2,0,0]=3 15 B8R0.1 CCOC(=O)CCCO C91677 [0,1,0,0,0,0|2,0,1]=4 16 B8R0.3 CCOC(=O)[C@@H](O)CC T72564 [0,1,0,0,0,0|2,0,1]=4 17 B8R0.5 CCC[C@H](C)CC(C)=O D93522 [0,1,0,0,0,0|2,0,1]=4 18 B8R0.5 CCC[C@H](C)CC(C)C F17729 [0,1,0,0,0,0|2,0,0]=3 19 B8R0.5 CCOC(=O)C[C@H](C)N H10190 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.30 CCOP([O-])(=S)OCC C16033 [0,1,0,0,0,0|2,0,0]=3 21 B8R1.4 CC1CC(N)CCO1 D78849 [0,0,0,1,0,0|2,0,0]=3 22 B8R1.4 CC1CC(N)CCO1 P16002 [0,0,0,1,0,0|2,0,0]=3 23 B8R1.4 CC1CC(O)CCN1 33466 [0,0,0,1,0,0|3,0,0]=4 24 B8R1.4 CC1CC(O)CCN1 P17258 [0,0,0,1,0,0|3,0,0]=4 25 B8R1.4 CC1CNCC(C)O1 F18860 [0,0,0,1,0,0|2,0,0]=3 26 B8R1.4 CC1COCC(C)N1 P10582 [0,0,0,1,0,0|3,0,0]=4 27 B8R1.4 C[C@@H]1CCC[C@H](N)C1 D84824 [0,0,0,1,0,0|3,0,0]=4 28 B8R1.4 C[C@@H]1CNC[C@H](C)C1 F12546 [0,0,0,1,0,0|3,0,0]=4 29 B8R1.4 C[C@H]1CC(=O)CCO1 P11761 [0,0,0,1,0,0|2,0,1]=4 30 B8R1.4 C[C@H]1CCOC(=O)O1 W17381 [0,0,0,1,0,0|1,0,1]=3 31 B8R1.4 C[C@H]1CN(C)CCN1 32818 [0,0,0,1,0,0|3,0,0]=4 32 B8R1.4 C[C@H]1CN(C)CCN1 F12507 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.4 C[C@H]1CN(C)CCN1 F12510 [0,0,0,1,0,0|3,0,0]=4 34 B8R1.4 C[C@H]1CN(C)CCN1 P15101 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.4 C[C@H]1CN(C)CCN1 P18658 [0,0,0,1,0,0|3,0,0]=4 36 B8R1.4 C[C@H]1CNC[C@H](C)N1 39071 [0,0,0,1,0,0|3,0,0]=4 37 B8R1.4 C[C@H]1CNC[C@H](C)N1 98320 [0,0,0,1,0,0|3,0,0]=4 38 B8R1.4 C[C@H]1CNC[C@H](C)O1 38409 [0,0,0,1,0,0|2,0,0]=3 39 B8R1.4 C[C@H]1CNC[C@H](C)O1 70211 [0,0,0,1,0,0|2,0,0]=3 40 B8R1.4 C[C@H]1COC[C@@H](C)N1 38385 [0,0,0,1,0,0|3,0,0]=4 41 B8R1.4 C[C@H]1COC[C@H](C)N1 77576 [0,0,0,1,0,0|3,0,0]=4 42 B8R1.4 C[C@H]1COC[C@H](C)N1 S10555 [0,0,0,1,0,0|3,0,0]=4 43 B8R1.4 C[C@H]1COC[C@H](C)N1 S12093 [0,0,0,1,0,0|3,0,0]=4 44 B8R1.6 CCNC1CN(C)C1 38279 [0,0,0,1,0,0|3,0,0]=4 45 B8R1.6 CCOC1CC(N)C1 P13631 [0,0,0,1,0,0|2,0,0]=3 46 B8R1.6 CCO[C@H]1C[C@@H](N)C1 P13633 [0,0,0,1,0,0|2,0,0]=3 47 B8R1.8 BrCCC1CCCC1 C78009 [0,0,0,1,0,0|3,0,0]=4 48 B8R1.8 CCN[C@H]1CCNC1 T72394 [0,0,0,1,0,0|3,0,0]=4 49 B8R1.8 CCN[C@H]1CCOC1 F14260 [0,0,0,1,0,0|3,0,0]=4 50 B8R1.8 CCO[C@H]1CCNC1 P10149 [0,0,0,1,0,0|2,0,0]=3 51 B8R1.8 CNC[C@H]1CCCN1 P18036 [0,0,0,1,0,0|3,0,0]=4 52 B8R1.8 COC[C@H]1CCCN1 11152 [0,0,0,1,0,0|3,0,0]=4 53 B8R1.8 COC[C@H]1CCCN1 11153 [0,0,0,1,0,0|3,0,0]=4 54 B8R1.8 COC[C@H]1CCCN1 71289 [0,0,0,1,0,0|3,0,0]=4 55 B8R1.8 ClCCC1CCCC1 AC1057 [0,0,0,1,0,0|3,0,0]=4 56 B8R1.8 NCCC1OCCO1 T71082 [0,0,0,1,0,0|3,0,0]=4 57 B8R1.8 OCCC1OCCO1 W16263 [0,0,0,1,0,0|3,0,0]=4 58 B8R1.8 OCC[C@H]1CCCN1 50275 [0,0,0,1,0,0|3,0,0]=4 59 B8R1.8 OCC[C@H]1CCCN1 62964 [0,0,0,1,0,0|3,0,0]=4 60 B8R1.22 BrC1CCCCCC1 F53566 [0,0,0,1,0,0|3,0,0]=4 61 B8R1.22 C[C@H]1CCCCCN1 D79537 [0,0,0,1,0,0|2,0,0]=3 62 B8R1.22 C[C@H]1CCCCCN1 D79538 [0,0,0,1,0,0|2,0,0]=3 63 B8R1.22 C[C@H]1CCCCCN1 W10101 [0,0,0,1,0,0|2,0,0]=3 64 B8R1.22 C[C@H]1CCCCNC1 72971 [0,0,0,1,0,0|3,0,0]=4 65 B8R1.22 C[C@H]1CCNCCN1 70847 [0,0,0,1,0,0|3,0,0]=4 66 B8R1.22 C[C@H]1CNCCCO1 72856 [0,0,0,1,0,0|2,0,0]=3 67 B8R1.22 O=C1OCCCCO1 D93115 [0,0,0,1,0,0|1,0,1]=3 68 B5R0.1 CCC[C@H](C)N P14575 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.1 CCC[C@H](C)N Y10887 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.1 CNC[C@H](C)O AC1157 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.1 CNC[C@H](C)O N12528 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.1 C[C@H](O)CCN 83616 [2,0,0,0,0,0|2,0,0]=4 73 B5R0.2 C#CCOCC C90311 [2,0,0,0,0,0|0,0,2]=4 74 B5R0.2 CCCCON 31644 [2,0,0,0,0,0|2,0,0]=4 75 B5R0.2 CNOCCN D97505 [2,0,0,0,0,0|2,0,0]=4 76 B5R0.2 COCCCO D77912 [2,0,0,0,0,0|2,0,0]=4 77 B5R0.3 CC[C@H](C)CN 88665 [2,0,0,0,0,0|1,0,0]=3 78 B5R0.3 CC[PH](=O)CC C77650 [2,0,0,0,0,0|2,0,0]=4 79 B5R0.3 CN[C@@H](C)CO AC8719 [2,0,0,0,0,0|2,0,0]=4 80 B5R0.3 CN[C@@H](C)CO C77593 [2,0,0,0,0,0|2,0,0]=4 81 B5R0.3 CN[C@@H](C)CO D80042 [2,0,0,0,0,0|2,0,0]=4 82 B5R0.3 CN[C@@H](C)CO D80344 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.3 CN[C@@H](C)CO D82586 [2,0,0,0,0,0|2,0,0]=4 84 B5R0.3 CO[C@@H](C)CN 91001 [2,0,0,0,0,0|1,0,0]=3 85 B5R0.3 CO[C@@H](C)CO 91002 [2,0,0,0,0,0|1,0,0]=3 86 B5R0.3 C[C@@H](CN)CCl 72948 [2,0,0,0,0,0|2,0,0]=4 87 B5R0.3 C[C@@H](CO)CBr AB3182 [2,0,0,0,0,0|2,0,0]=4 88 B7R0.2 CC[C@H](C)CC(C)=O A11862 [1,1,0,0,0,0|1,0,1]=4 89 B7R0.2 COC(C)CC(C)O 78061 [1,1,0,0,0,0|1,0,0]=3 90 B7R0.3 CCC(=O)OCCO A11774 [1,1,0,0,0,0|1,0,1]=4 91 B7R0.5 CCCC(Br)C(C)Br D81745 [1,1,0,0,0,0|2,0,0]=4 92 B7R0.5 CCOC(=O)[C@H](C)O D75729 [1,1,0,0,0,0|1,0,1]=4 93 B7R0.10 CC[C@@H](C)[C@@H](N)CO 73347 [1,1,0,0,0,0|2,0,0]=4 94 B7R0.11 CCC(C)(C)CCCl F50555 [1,1,0,0,0,0|2,0,0]=4 95 B7R0.11 CCOS(=O)(=O)CC A10945 [1,1,0,0,0,0|2,0,0]=4 96 B7R0.11 CCO[Si](C)(C)CCl I11069 [1,1,0,0,0,0|1,1,0]=4 97 B7R0.12 CCCC(CO)CO AB7729 [1,1,0,0,0,0|2,0,0]=4 98 B7R0.12 CCN[C@@H](CC)CO 29377 [1,1,0,0,0,0|1,0,0]=3 99 B7R0.1 CNCCOCCO C70229 [1,1,0,0,0,0|2,0,0]=4 100 B7R0.1 COCCOCCI AT13077 [1,1,0,0,0,0|2,0,0]=4 101 B7R0.1 NCCCOCCO W11222 [1,1,0,0,0,0|2,0,0]=4 102 B9R0.18 CCCOC(C)OCCC D93053 [0,2,0,0,0,0|0,0,0]=2 103 B9R0.48 CCOC(=O)OCC(C)C A12452 [0,2,0,0,0,0|1,0,1]=4 104 B9R0.44 CCC[C@H](C)CC(C)(C)C D92889 [0,2,0,0,0,0|2,0,0]=4 105 B9R0.53 CC(C)OC(=O)OC(C)C C76030 [0,2,0,0,0,0|1,0,1]=4 106 B9R0.53 CC(Cl)OC(=O)OC(C)Cl A10514 [0,2,0,0,0,0|1,0,1]=4 107 B9R0.15 CCOC(OCC)[C@H](C)N 84948 [0,2,0,0,0,0|0,0,0]=2 108 B9R0.59 C=CP(=O)(OCC)OCC 25059 [0,2,0,0,0,0|1,0,1]=4 109 B9R0.59 CCOP(=O)(CBr)OCC F52841 [0,2,0,0,0,0|1,0,0]=3 110 B7R1.1 CC[C@H]1CCCN1 F16886 [1,0,0,1,0,0|1,0,0]=3 111 B7R1.1 CC[C@H]1CCNC1 P14869 [1,0,0,1,0,0|2,0,0]=4 112 B7R1.1 COC1=CCCC1 D93350 [1,0,0,1,0,0|1,0,1]=4 113 B7R1.1 CO[C@H]1CCNC1 26935 [1,0,0,1,0,0|2,0,0]=4 114 B7R1.1 CO[C@H]1CCNC1 P10862 [1,0,0,1,0,0|2,0,0]=4 115 B7R1.1 FC[C@H]1CCCN1 37688 [1,0,0,1,0,0|2,0,0]=4 116 B7R1.1 FC[C@H]1CCCN1 P11073 [1,0,0,1,0,0|2,0,0]=4 117 B7R1.1 N#C[C@@H]1CCCO1 31513 [1,0,0,1,0,0|1,0,1]=4 118 B7R1.1 NCC1CCCC1 P10292 [1,0,0,1,0,0|2,0,0]=4 119 B7R1.1 NC[C@H]1CCCN1 83159 [1,0,0,1,0,0|2,0,0]=4 120 B7R1.1 NC[C@H]1CCCO1 83007 [1,0,0,1,0,0|1,0,0]=3 121 B7R1.1 NC[C@H]1CCCO1 S11127 [1,0,0,1,0,0|1,0,0]=3 122 B7R1.1 NOC1CCCC1 97655 [1,0,0,1,0,0|2,0,0]=4 123 B7R1.1 OC[C@H]1CCCO1 66575 [1,0,0,1,0,0|1,0,0]=3 124 B7R1.2 C[C@H]1CC[C@@H](C)N1 P17782 [1,0,0,1,0,0|1,0,0]=3 125 B7R1.2 C[C@H]1CC[C@H](C)N1 P19223 [1,0,0,1,0,0|1,0,0]=3 126 B7R1.2 C[C@H]1COC(=O)O1 D77722 [1,0,0,1,0,0|1,0,1]=4 127 B7R1.3 C[C@H]1CCCCN1 C73894 [1,0,0,1,0,0|1,0,0]=3 128 B7R1.3 C[C@H]1CCCNC1 36405 [1,0,0,1,0,0|2,0,0]=4 129 B7R1.3 C[C@H]1CNCCO1 24564 [1,0,0,1,0,0|1,0,0]=3 130 B7R1.3 C[C@H]1CNCCO1 27729 [1,0,0,1,0,0|1,0,0]=3 131 B7R1.3 C[C@H]1CNCCO1 F13460 [1,0,0,1,0,0|1,0,0]=3 132 B7R1.3 C[C@H]1CNCCO1 P11013 [1,0,0,1,0,0|1,0,0]=3 133 B7R1.3 C[C@H]1COCCN1 72593 [1,0,0,1,0,0|2,0,0]=4 134 B7R1.3 O[C@@H]1CNCCO1 26254 [1,0,0,1,0,0|2,0,0]=4 135 B7R1.4 CC1CNCC1C P18713 [1,0,0,1,0,0|2,0,0]=4 136 B7R1.4 C[C@@H]1CCC[C@@H]1N 72991 [1,0,0,1,0,0|2,0,0]=4 137 B7R1.4 C[C@@H]1CCC[C@@H]1O 72407 [1,0,0,1,0,0|2,0,0]=4 138 B7R1.4 C[C@H]1CCC[C@@H]1O 71002 [1,0,0,1,0,0|2,0,0]=4 139 B7R1.6 CCNC1CCC1 W19308 [1,0,0,1,0,0|1,0,0]=3 140 B7R1.6 CCNC1COC1 32797 [1,0,0,1,0,0|2,0,0]=4 141 B7R1.6 CCOC1CNC1 C16603 [1,0,0,1,0,0|1,0,0]=3 142 B7R1.6 CNC[C@H]1CCO1 D96714 [1,0,0,1,0,0|2,0,0]=4 143 B7R1.6 NCCC1CCC1 P10851 [1,0,0,1,0,0|2,0,0]=4 144 B7R1.6 OCCC1CCC1 32129 [1,0,0,1,0,0|2,0,0]=4 145 B7R1.6 OCC[C@H]1CCO1 P17680 [1,0,0,1,0,0|2,0,0]=4 146 B7R1.10 CC1CC(CN)C1 72944 [1,0,0,1,0,0|2,0,0]=4 147 B7R1.10 CNC1CC(C)C1 72947 [1,0,0,1,0,0|2,0,0]=4 148 B7R1.10 COC1CC(N)C1 37221 [1,0,0,1,0,0|2,0,0]=4 149 B7R1.10 COC1CC(O)C1 R10063 [1,0,0,1,0,0|2,0,0]=4 150 B7R1.10 CO[C@H]1C[C@@H](N)C1 39167 [1,0,0,1,0,0|2,0,0]=4 151 B7R1.10 CO[C@H]1C[C@H](N)C1 39168 [1,0,0,1,0,0|2,0,0]=4 152 B7R1.21 CC1(CCO)CC1 P14058 [1,0,0,1,0,0|2,0,0]=4 153 B7R1.21 CCOC1(O)CC1 O10402 [1,0,0,1,0,0|1,0,0]=3 154 B7R1.25 CC1(CO)CCC1 90942 [1,0,0,1,0,0|2,0,0]=4 155 B7R1.25 CCC1(C)CNC1 D79218 [1,0,0,1,0,0|2,0,0]=4 156 B7R1.25 C[C@]1(CN)CCO1 D79679 [1,0,0,1,0,0|1,0,0]=3 157 B7R1.25 C[C@]1(CN)CCO1 P20357 [1,0,0,1,0,0|1,0,0]=3 158 B7R1.25 C[C@]1(CO)CCN1 P18401 [1,0,0,1,0,0|2,0,0]=4 159 B7R1.24 C1CNCCOC1 80062 [1,0,0,1,0,0|2,0,0]=4 160 B9R1.2 CCN1CCN[C@@H](C)C1 Y13520 [0,1,0,1,0,0|2,0,0]=4 161 B9R1.2 CN1CCO[C@@H](CN)C1 72736 [0,1,0,1,0,0|2,0,0]=4 162 B9R1.2 CN1CCO[C@@H](CO)C1 77632 [0,1,0,1,0,0|2,0,0]=4 163 B9R1.2 CN1CCO[C@@H](CO)C1 77633 [0,1,0,1,0,0|2,0,0]=4 164 B9R1.2 NC1CCOC(CO)C1 D79017 [0,1,0,1,0,0|2,0,0]=4 165 B9R1.7 CCN[C@H]1CCN(C)C1 38278 [0,1,0,1,0,0|2,0,0]=4 166 B9R1.8 CCO[C@@H]1CNCCO1 Y10945 [0,1,0,1,0,0|0,0,0]=2 167 B9R1.8 CNC[C@H]1CCCOC1 P11000 [0,1,0,1,0,0|2,0,0]=4 168 B9R1.8 CNC[C@H]1CCCOC1 P16260 [0,1,0,1,0,0|2,0,0]=4 169 B9R1.8 CNC[C@H]1CNCCO1 AB1528 [0,1,0,1,0,0|2,0,0]=4 170 B9R1.8 CNC[C@H]1COCCO1 AC1133 [0,1,0,1,0,0|2,0,0]=4 171 B9R1.8 CNC[C@H]1COCCO1 F31295 [0,1,0,1,0,0|2,0,0]=4 172 B9R1.8 CNC[C@H]1COCCO1 F51993 [0,1,0,1,0,0|2,0,0]=4 173 B9R1.8 CNC[C@H]1COCCO1 F51998 [0,1,0,1,0,0|2,0,0]=4 174 B9R1.8 COC[C@H]1CNCCO1 77670 [0,1,0,1,0,0|2,0,0]=4 175 B9R1.8 COC[C@H]1CNCCO1 77672 [0,1,0,1,0,0|2,0,0]=4 176 B9R1.8 OCC[C@H]1CNCCO1 F13466 [0,1,0,1,0,0|2,0,0]=4 177 B9R1.12 OCCOC1CCCC1 31903 [0,1,0,1,0,0|1,0,0]=3 178 B9R1.15 CCN1CCNC[C@@H]1C Y13519 [0,1,0,1,0,0|2,0,0]=4 179 B9R1.134 CC1(CCN)OCCO1 53392 [0,1,0,1,0,0|2,0,0]=4 180 B9R1.134 CNCC1(C)OCCO1 W15942 [0,1,0,1,0,0|2,0,0]=4 181 B9R1.13 CC(=O)O[C@@H]1CCCO1 D94546 [0,1,0,1,0,0|0,0,1]=3 182 B9R1.13 CN(C)C[C@H]1CCCO1 70867 [0,1,0,1,0,0|2,0,0]=4 183 B9R1.34 CC1CC(O)CC(C)N1 D78847 [0,1,0,1,0,0|2,0,0]=4 184 B9R1.34 C[C@H]1CC(=O)C[C@@H](C)O1 P14153 [0,1,0,1,0,0|1,0,1]=4 185 B9R1.53 CC(C)O[C@H]1C[C@@H](N)C1 P17893 [0,1,0,1,0,0|2,0,0]=4 186 B9R1.53 CC(C)O[C@H]1C[C@H](N)C1 P17885 [0,1,0,1,0,0|2,0,0]=4 187 B9R1.66 CC1(C)C[C@@H](O)CCO1 86677 [0,1,0,1,0,0|2,0,0]=4 188 B9R1.89 OC[C@H]1CCCCCN1 C12372 [0,1,0,1,0,0|2,0,0]=4 189 B9R1.89 OC[C@H]1CNCCCO1 32212 [0,1,0,1,0,0|2,0,0]=4 190 B9R1.89 OC[C@H]1CNCCCO1 53535 [0,1,0,1,0,0|2,0,0]=4 191 B9R2.68 C1CC2CCC(C1)N2 P12684 [0,0,0,2,0,0|2,0,0]=4 192 B9R2.68 C1CC2CCC(C2)N1 N13361 [0,0,0,2,0,0|2,0,0]=4 193 B9R2.68 C1CC2CNCC1O2 64984 [0,0,0,2,0,0|2,0,0]=4 194 B9R2.2 C1CN[C@H](C2CC2)C1 85767 [0,0,0,2,0,0|2,0,0]=4 195 B9R2.3 C1CC2CNCC2O1 81212 [0,0,0,2,0,0|2,0,0]=4 196 B9R2.173 C1CC2(CCO2)CN1 39215 [0,0,0,2,0,0|2,0,0]=4 197 B9R2.173 C1CNC2(C1)CCC2 39212 [0,0,0,2,0,0|2,0,0]=4 198 B9R2.173 C1COC2(C1)CNC2 W13909 [0,0,0,2,0,0|2,0,0]=4 199 B9R2.173 C1C[C@@]2(CCO2)CN1 32848 [0,0,0,2,0,0|2,0,0]=4 200 B9R2.6 CC12CCCCC1O2 T71914 [0,0,0,2,0,0|1,0,0]=3