0 B7R0.7 C=C(CCBr)CCBr W15711 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.7 C=C=CC(=O)OCC T71774 [0,0,0,0,0,0|1,0,3]=4 2 B7R0.7 CCC[C@H](Br)CCBr D94373 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.7 CCC[C@H](N)CCO AT20461 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.7 CCC[C@H](N)CCO I11080 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.7 CCC[C@H](N)CCO N12794 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.7 CCNC(=O)CCCl Y14703 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.7 CCNC(=O)CNC A12930 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.7 CCOC(=O)C#CBr C15771 [0,0,0,0,0,0|2,0,2]=4 9 B7R0.7 CCOP(C)OCC 28742 [0,0,0,0,0,0|4,0,0]=4 10 B7R0.7 CN(CCO)CCO A10780 [0,0,0,0,0,0|4,0,0]=4 11 B7R0.7 COCC(=O)COC 36699 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.7 COC[C@@H](N)CCO AT12992 [0,0,0,0,0,0|3,0,1]=4 13 B6R0.1 CCC[C@@H](Br)CC D78429 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.1 CCC[C@H](N)CO C13482 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.1 CCNC(=O)CO 79517 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.1 CC[C@H](S)CCO D84734 [1,0,0,0,0,0|1,1,1]=4 17 B6R0.1 CNC(=O)CCN C75423 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.1 CNC(=O)CCO AC6610 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.1 CNC(=O)CCS A11187 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.1 COC(=O)OCCl R10013 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.1 NNC(=O)CCO C77491 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.6 BrCCNCCBr 35649 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.6 CCOCCCBr A11082 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.6 CC\C=C/CCI 98107 [1,0,0,0,0,0|1,0,1]=3 25 B6R0.6 CNCCCCBr C74879 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.6 CNCCCCN D80538 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.6 ClCCOCCI 12079 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.6 NCCCCCBr 97997 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.6 NCCNCCN D81398 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.6 OCCCCCO D77911 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.6 OCCOCCF AT25497 [1,0,0,0,0,0|3,0,0]=4 32 B8R0.1 C#CCCC(=O)CCO N11427 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.1 C#CCNC(=O)COC AR3233 [0,1,0,0,0,0|1,0,2]=4 34 B8R0.1 CCCC(=O)OCCO D81566 [0,1,0,0,0,0|1,0,0]=2 35 B8R0.1 CCCC[C@H](C)CCO D93301 [0,1,0,0,0,0|2,0,1]=4 36 B8R0.1 CCC[C@H](C)CCCO A12859 [0,1,0,0,0,0|1,0,1]=3 37 B8R0.1 CCNC(=O)NCCN AR2426 [0,1,0,0,0,0|2,0,0]=3 38 B8R0.1 CCOC(=O)CCC#N 82565 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.1 CCOC(=O)CCC=O AB9300 [0,1,0,0,0,0|1,0,1]=3 40 B8R0.1 CCOC(=O)CCCO C91677 [0,1,0,0,0,0|1,0,0]=2 41 B8R0.1 COCCN(C)CCO F18234 [0,1,0,0,0,0|3,0,0]=4 42 B8R0.3 CCCC(=O)C(=O)OC T72754 [0,1,0,0,0,0|1,0,1]=3 43 B8R0.3 CCOC(=O)[C@@H](O)CC T72564 [0,1,0,0,0,0|1,0,0]=2 44 B8R0.3 COCC(=O)N(C)OC W16959 [0,1,0,0,0,0|3,0,0]=4 45 B8R0.3 CON(C)C(=O)CCBr W10377 [0,1,0,0,0,0|3,0,0]=4 46 B8R0.5 CCCC(=O)CC(C)=O 79568 [0,1,0,0,0,0|0,0,1]=2 47 B8R0.5 CCC[C@H](C)CC(C)=O D93522 [0,1,0,0,0,0|1,0,2]=4 48 B8R0.5 CCC[C@H](C)CC(C)C F17729 [0,1,0,0,0,0|1,0,1]=3 49 B8R0.5 CCOC(=O)CC(=O)[O-] C15698 [0,1,0,0,0,0|2,0,1]=4 50 B8R0.5 CCOC(=O)C[C@H](C)N H10190 [0,1,0,0,0,0|1,0,0]=2 51 B8R0.5 COCC(=O)OC(C)C C11794 [0,1,0,0,0,0|2,0,0]=3 52 B8R1.4 C=C1CCCC(=O)O1 D93802 [0,0,0,1,0,0|1,0,2]=4 53 B8R1.4 CC1=CC(=O)OCC1 D93039 [0,0,0,1,0,0|1,0,2]=4 54 B8R1.4 CC1CC(N)CCO1 D78849 [0,0,0,1,0,0|2,0,1]=4 55 B8R1.4 CC1CC(N)CCO1 P16002 [0,0,0,1,0,0|2,0,1]=4 56 B8R1.4 CC1CC(O)CCN1 33466 [0,0,0,1,0,0|1,0,2]=4 57 B8R1.4 CC1CC(O)CCN1 P17258 [0,0,0,1,0,0|1,0,2]=4 58 B8R1.4 CC1CNCC(O)C1 AC5056 [0,0,0,1,0,0|1,0,2]=4 59 B8R1.4 CN1CCCC(=O)C1 S10664 [0,0,0,1,0,0|1,0,0]=2 60 B8R1.4 CN1CCC[C@H](N)C1 37174 [0,0,0,1,0,0|2,0,1]=4 61 B8R1.4 CN1CCC[C@H](N)C1 37175 [0,0,0,1,0,0|2,0,1]=4 62 B8R1.4 CN1CCC[C@H](N)C1 F13528 [0,0,0,1,0,0|2,0,1]=4 63 B8R1.4 CN1CCC[C@H](N)C1 P12011 [0,0,0,1,0,0|2,0,1]=4 64 B8R1.4 C[C@@H]1CCC[C@H](N)C1 D84824 [0,0,0,1,0,0|1,0,1]=3 65 B8R1.4 C[C@@H]1CNC[C@H](C)C1 F12546 [0,0,0,1,0,0|2,0,1]=4 66 B8R1.4 C[C@H]1CC(=O)CCN1 37834 [0,0,0,1,0,0|1,0,0]=2 67 B8R1.4 C[C@H]1CC(=O)CCN1 37835 [0,0,0,1,0,0|1,0,0]=2 68 B8R1.4 C[C@H]1CC(=O)CCN1 37846 [0,0,0,1,0,0|1,0,0]=2 69 B8R1.4 C[C@H]1CC(=O)CCO1 P11761 [0,0,0,1,0,0|1,0,0]=2 70 B8R1.4 C[C@H]1CCNC(=O)C1 P11592 [0,0,0,1,0,0|1,0,0]=2 71 B8R1.4 C[C@H]1CCOC(=O)O1 W17381 [0,0,0,1,0,0|2,0,0]=3 72 B8R1.4 C[C@H]1CN(C)CCN1 32818 [0,0,0,1,0,0|3,0,0]=4 73 B8R1.4 C[C@H]1CN(C)CCN1 F12507 [0,0,0,1,0,0|3,0,0]=4 74 B8R1.4 C[C@H]1CN(C)CCN1 F12510 [0,0,0,1,0,0|3,0,0]=4 75 B8R1.4 C[C@H]1CN(C)CCN1 P15101 [0,0,0,1,0,0|3,0,0]=4 76 B8R1.4 C[C@H]1CN(C)CCN1 P18658 [0,0,0,1,0,0|3,0,0]=4 77 B8R1.4 C[C@H]1CNCC(=O)N1 38273 [0,0,0,1,0,0|2,0,0]=3 78 B8R1.4 C[C@H]1CNCC(=O)N1 71648 [0,0,0,1,0,0|2,0,0]=3 79 B8R1.4 C[C@H]1CNCC(=O)N1 P10459 [0,0,0,1,0,0|2,0,0]=3 80 B8R1.4 N[C@@H]1CCC[C@H](O)C1 AT10768 [0,0,0,1,0,0|1,0,2]=4 81 B8R1.4 N[C@@H]1CCC[C@H](O)C1 C14447 [0,0,0,1,0,0|1,0,2]=4 82 B8R1.4 N[C@@H]1CCC[C@H](O)C1 F11498 [0,0,0,1,0,0|1,0,2]=4 83 B8R1.4 N[C@H]1CCCC(=O)C1 20374 [0,0,0,1,0,0|1,0,0]=2 84 B8R1.4 N[C@H]1CCC[C@@H](N)C1 P15640 [0,0,0,1,0,0|2,0,1]=4 85 B8R1.4 N[C@H]1CCC[C@H](F)C1 72992 [0,0,0,1,0,0|2,0,1]=4 86 B8R1.4 N[C@H]1CCC[C@H](N)C1 T70693 [0,0,0,1,0,0|2,0,1]=4 87 B8R1.4 N[C@H]1CCC[C@H](O)C1 P15600 [0,0,0,1,0,0|1,0,2]=4 88 B8R1.4 N[C@H]1CCC[C@H](O)C1 P17839 [0,0,0,1,0,0|1,0,2]=4 89 B8R1.4 N[C@H]1CCNC(=O)C1 27397 [0,0,0,1,0,0|2,0,0]=3 90 B8R1.4 O=C1CNCC(=O)C1 91786 [0,0,0,1,0,0|2,0,1]=4 91 B8R1.4 O=C1C[C@@H](O)CCN1 68727 [0,0,0,1,0,0|2,0,0]=3 92 B8R1.4 O=C1C[C@@H](O)CCN1 68728 [0,0,0,1,0,0|2,0,0]=3 93 B8R1.4 O[C@H]1CCC[C@@H](O)C1 T71365 [0,0,0,1,0,0|1,0,2]=4 94 B8R1.4 O[C@H]1CCC[C@H](O)C1 T71051 [0,0,0,1,0,0|1,0,2]=4 95 B8R1.8 BrCCC1CCCC1 C78009 [0,0,0,1,0,0|2,0,1]=4 96 B8R1.8 CNC[C@H]1CCCN1 P18036 [0,0,0,1,0,0|2,0,1]=4 97 B8R1.8 COC[C@H]1CCCN1 11152 [0,0,0,1,0,0|2,0,1]=4 98 B8R1.8 COC[C@H]1CCCN1 11153 [0,0,0,1,0,0|2,0,1]=4 99 B8R1.8 COC[C@H]1CCCN1 71289 [0,0,0,1,0,0|2,0,1]=4 100 B8R1.8 ClCCC1CCCC1 AC1057 [0,0,0,1,0,0|2,0,1]=4 101 B8R1.8 OCC[C@H]1CCCN1 50275 [0,0,0,1,0,0|2,0,1]=4 102 B8R1.8 OCC[C@H]1CCCN1 62964 [0,0,0,1,0,0|2,0,1]=4 103 B8R1.11 CN1CCC[C@@H]1CBr N13118 [0,0,0,1,0,0|3,0,0]=4 104 B8R1.11 CN1CCC[C@@H]1CCl D83790 [0,0,0,1,0,0|3,0,0]=4 105 B8R1.11 CN1CCC[C@@H]1CN 39178 [0,0,0,1,0,0|3,0,0]=4 106 B8R1.11 CN[C@@H]1CCC[C@@H]1O D96687 [0,0,0,1,0,0|1,0,2]=4 107 B8R1.11 CN[C@@H]1CCC[C@@H]1O D97032 [0,0,0,1,0,0|1,0,2]=4 108 B8R1.11 CN[C@H]1CCC[C@@H]1O D97028 [0,0,0,1,0,0|1,0,2]=4 109 B8R1.11 N#C[C@H]1COCC1=O P13840 [0,0,0,1,0,0|2,0,1]=4 110 B8R1.11 NCC1CCCC1N F20645 [0,0,0,1,0,0|2,0,1]=4 111 B8R1.11 NC[C@H]1CCCC1=O 33703 [0,0,0,1,0,0|1,0,0]=2 112 B8R1.11 O=C1CCC=C1CO E70389 [0,0,0,1,0,0|1,0,2]=4 113 B8R1.11 O=C1CCC[C@@H]1CO C73905 [0,0,0,1,0,0|1,0,0]=2 114 B8R1.11 O=C1NCC[C@@H]1CO P12214 [0,0,0,1,0,0|2,0,0]=3 115 B8R1.18 CC1=CC(=O)C[C@@H]1C C74561 [0,0,0,1,0,0|0,0,2]=3 116 B8R1.18 C[C@@H]1NC(=O)C[C@@H]1O C90245 [0,0,0,1,0,0|2,0,0]=3 117 B8R1.22 BrC1CCCCCC1 F53566 [0,0,0,1,0,0|1,0,1]=3 118 B8R1.22 C[C@H]1CCCCCN1 D79537 [0,0,0,1,0,0|2,0,1]=4 119 B8R1.22 C[C@H]1CCCCCN1 D79538 [0,0,0,1,0,0|2,0,1]=4 120 B8R1.22 C[C@H]1CCCCCN1 W10101 [0,0,0,1,0,0|2,0,1]=4 121 B8R1.22 C[C@H]1CCCCNC1 72971 [0,0,0,1,0,0|2,0,1]=4 122 B8R1.22 NC1=NCCCCC1 D85903 [0,0,0,1,0,0|2,0,0]=3 123 B8R1.22 N[C@H]1CCCNCC1 36658 [0,0,0,1,0,0|2,0,1]=4 124 B8R1.22 O=C1CCCCCN1 D94502 [0,0,0,1,0,0|1,0,0]=2 125 B8R1.22 O=C1CCCCNC1 50109 [0,0,0,1,0,0|1,0,0]=2 126 B8R1.22 O=C1CCCOCC1 P12770 [0,0,0,1,0,0|1,0,0]=2 127 B8R1.22 O=C1CCNCCN1 58405 [0,0,0,1,0,0|2,0,0]=3 128 B8R1.22 O=C1CNCCNC1 77718 [0,0,0,1,0,0|2,0,0]=3 129 B8R1.22 O=C1CNCCOC1 P20266 [0,0,0,1,0,0|2,0,0]=3 130 B8R1.22 O=C1COCCCN1 71169 [0,0,0,1,0,0|2,0,0]=3 131 B8R1.22 O=C1OCCCCO1 D93115 [0,0,0,1,0,0|2,0,0]=3 132 B8R1.37 CCCC(=O)C1CC1 P18081 [0,0,0,1,0,0|0,0,0]=1 133 B8R1.37 CCOC(=O)[C@@H]1CO1 20558 [0,0,0,1,0,0|2,0,0]=3 134 B8R1.37 COC[C@H](N)C1CC1 D87133 [0,0,0,1,0,0|2,0,1]=4 135 B8R1.66 COCC1(N)CCC1 C77610 [0,0,0,1,0,0|2,0,1]=4 136 B8R1.66 NC1(CCO)CCC1 F51938 [0,0,0,1,0,0|2,0,1]=4 137 B8R1.66 OCCC1(O)CCC1 F30304 [0,0,0,1,0,0|1,0,2]=4 138 B5R0.1 CCC[C@H](C)N P14575 [2,0,0,0,0,0|1,0,1]=4 139 B5R0.1 CCC[C@H](C)N Y10887 [2,0,0,0,0,0|1,0,1]=4 140 B5R0.1 CNCC(=O)[O-] F20742 [2,0,0,0,0,0|2,0,0]=4 141 B5R0.2 CCCCON 31644 [2,0,0,0,0,0|2,0,0]=4 142 B5R0.2 COCCCO D77912 [2,0,0,0,0,0|2,0,0]=4 143 B5R0.2 NCCCCCl F19552 [2,0,0,0,0,0|2,0,0]=4 144 B5R0.3 CCC(=O)CN S11993 [2,0,0,0,0,0|1,0,0]=3 145 B5R0.3 CC[PH](=O)CC C77650 [2,0,0,0,0,0|1,0,0]=3 146 B7R0.2 CC(C)NC(=O)CBr A12824 [1,1,0,0,0,0|2,0,0]=4 147 B7R0.2 CC(C)NC(=O)CI A11046 [1,1,0,0,0,0|2,0,0]=4 148 B7R0.2 CC(C)OC(=O)CN FD21588 [1,1,0,0,0,0|2,0,0]=4 149 B7R0.2 COC(=O)C[C@H](C)N FD10418 [1,1,0,0,0,0|1,0,0]=3 150 B7R0.2 COC(=O)C[C@H](C)N S11691 [1,1,0,0,0,0|1,0,0]=3 151 B7R0.3 C#CCCC(=O)OC AT21755 [1,1,0,0,0,0|1,0,1]=4 152 B7R0.3 C=CC(=O)NCCC AB9941 [1,1,0,0,0,0|0,0,2]=4 153 B7R0.3 C=CCCC(=O)OC AT23749 [1,1,0,0,0,0|1,0,1]=4 154 B7R0.3 CCC(=O)OCCO A11774 [1,1,0,0,0,0|1,0,0]=3 155 B7R0.3 CNCCC(=O)OC AB11809 [1,1,0,0,0,0|1,0,0]=3 156 B7R0.3 COC(=O)CCCI F19766 [1,1,0,0,0,0|1,0,0]=3 157 B7R0.5 CCCC(Br)C(C)Br D81745 [1,1,0,0,0,0|1,0,1]=4 158 B7R0.5 CCOC(=O)[C@H](C)O D75729 [1,1,0,0,0,0|1,0,0]=3 159 B7R0.5 CCSC(=O)[C@H](C)N C14826 [1,1,0,0,0,0|1,0,0]=3 160 B7R0.10 CC[C@H](Br)C(=O)OC D86786 [1,1,0,0,0,0|1,0,0]=3 161 B7R0.10 CC[C@H](O)C(=O)OC 98375 [1,1,0,0,0,0|1,0,0]=3 162 B7R0.10 CN[C@@H](C)C(=O)OC D84514 [1,1,0,0,0,0|2,0,0]=4 163 B7R0.10 COC(=O)[C@@H](Br)CO AB21729 [1,1,0,0,0,0|2,0,0]=4 164 B7R0.10 COC(=O)[C@@H](C)CBr T71508 [1,1,0,0,0,0|2,0,0]=4 165 B7R0.10 COC(=O)[C@@H](Cl)CCl D77820 [1,1,0,0,0,0|2,0,0]=4 166 B7R0.10 COC(=O)[C@@H](N)CCl FD3044 [1,1,0,0,0,0|2,0,0]=4 167 B7R0.10 COC(=O)[C@@H](O)CN AC4978 [1,1,0,0,0,0|2,0,0]=4 168 B7R0.10 COC(=O)[C@@H](O)CN D97235 [1,1,0,0,0,0|2,0,0]=4 169 B7R0.10 COC(=O)[C@@H](O)CO FD9041 [1,1,0,0,0,0|2,0,0]=4 170 B7R0.11 CCOS(=O)(=O)CC A10945 [1,1,0,0,0,0|2,0,0]=4 171 B7R0.11 CCS(=O)(=O)CCN AR2318 [1,1,0,0,0,0|2,0,0]=4 172 B7R0.12 CCN(CCO)N=O T71710 [1,1,0,0,0,0|2,0,0]=4 173 B7R0.1 CCCNCCCO AB4057 [1,1,0,0,0,0|1,0,0]=3 174 B7R0.1 CNCCOCCO C70229 [1,1,0,0,0,0|2,0,0]=4 175 B7R0.1 COCCOCCI AT13077 [1,1,0,0,0,0|2,0,0]=4 176 B7R0.1 FCCCCCCBr A50948 [1,1,0,0,0,0|1,0,1]=4 177 B7R0.1 NCCCCCCBr D83295 [1,1,0,0,0,0|1,0,1]=4 178 B7R0.1 NCCCCCCS F31196 [1,1,0,0,0,0|1,0,1]=4 179 B7R0.1 NCCCNCCS W12623 [1,1,0,0,0,0|2,0,0]=4 180 B7R0.1 NCCCOCCO W11222 [1,1,0,0,0,0|2,0,0]=4 181 B7R0.4 CC(C)CCCCBr C74820 [1,1,0,0,0,0|1,0,1]=4 182 B7R0.4 CCCNCC(C)C AC1640 [1,1,0,0,0,0|1,0,0]=3 183 B7R0.4 C[C@H](Cl)CCCCCl A12620 [1,1,0,0,0,0|1,0,1]=4 184 B9R0.4 CC(=O)CC(=O)NCCO A11018 [0,2,0,0,0,0|1,0,1]=4 185 B9R0.4 CC(C)NC(=O)NCCN AR2165 [0,2,0,0,0,0|2,0,0]=4 186 B9R0.5 CCOC(=O)CCCC#N 84960 [0,2,0,0,0,0|1,0,0]=3 187 B9R0.5 CCOC(=O)CCCC=O N10598 [0,2,0,0,0,0|1,0,0]=3 188 B9R0.5 CCOC(=O)CCCCN 23836 [0,2,0,0,0,0|1,0,0]=3 189 B9R0.5 CCOC(=O)\C=C\CCBr I11241 [0,2,0,0,0,0|1,0,1]=4 190 B9R0.5 CCOC(=O)\C=C\CCO W16297 [0,2,0,0,0,0|1,0,1]=4 191 B9R0.5 COCCNC(=O)CC#N 71396 [0,2,0,0,0,0|1,0,1]=4 192 B9R0.18 CCCOC(C)OCCC D93053 [0,2,0,0,0,0|1,0,1]=4 193 B9R0.18 O=C(NCCCl)NCCCl W10366 [0,2,0,0,0,0|2,0,0]=4 194 B9R0.34 CCOC(=O)C[C@@H](C)CC D78451 [0,2,0,0,0,0|1,0,0]=3 195 B9R0.34 CCOC(=O)C[C@H](C)NC AC6615 [0,2,0,0,0,0|1,0,0]=3 196 B9R0.34 CCOC(=O)C[C@H](O)CCl 32733 [0,2,0,0,0,0|1,0,0]=3 197 B9R0.35 CCCN(N)C(=O)OCC W11062 [0,2,0,0,0,0|1,0,0]=3 198 B9R0.35 CCNC(=O)C(=O)OCC W18547 [0,2,0,0,0,0|1,0,1]=4 199 B9R0.48 C=C(C)CCC(=O)OCC A11234 [0,2,0,0,0,0|1,0,0]=3 200 B9R0.48 CC(C)CNC(=O)CCN D86301 [0,2,0,0,0,0|1,0,0]=3 201 B9R0.48 CCOC(=O)CC[C@H](C)Br C77584 [0,2,0,0,0,0|1,0,0]=3 202 B9R0.48 CCOC(=O)CC[N+](=O)[O-] F11926 [0,2,0,0,0,0|2,0,0]=4 203 B9R0.48 CCOC(=O)OCC(C)C A12452 [0,2,0,0,0,0|1,0,0]=3 204 B9R0.66 CCOS(=O)(=O)CCCCl AB22521 [0,2,0,0,0,0|2,0,0]=4 205 B9R0.6 CCOC(=O)C(=O)[C@H](C)Br C10122 [0,2,0,0,0,0|1,0,1]=4 206 B9R0.19 CCOC(=O)C(C)(C)NC 78903 [0,2,0,0,0,0|2,0,0]=4 207 B9R0.23 CC(C)OC(=O)[C@@H](N)CO C13272 [0,2,0,0,0,0|2,0,0]=4 208 B9R0.23 COC(=O)C(=O)CC(C)C 29859 [0,2,0,0,0,0|1,0,1]=4 209 B9R0.37 CCNC(=O)N(CC)CC A10889 [0,2,0,0,0,0|2,0,0]=4 210 B9R0.37 CCOC(=O)C(CO)CO C13497 [0,2,0,0,0,0|2,0,0]=4 211 B9R0.44 CCC[C@H](C)CC(C)(C)C D92889 [0,2,0,0,0,0|1,0,1]=4 212 B9R0.44 CCOC(=O)CC(C)(C)O O11777 [0,2,0,0,0,0|1,0,0]=3 213 B9R0.53 CC(C)OC(=O)OC(C)C C76030 [0,2,0,0,0,0|2,0,0]=4 214 B9R0.53 CC(Cl)OC(=O)OC(C)Cl A10514 [0,2,0,0,0,0|2,0,0]=4 215 B9R0.53 CC(O)CN(O)CC(C)O F20133 [0,2,0,0,0,0|1,0,1]=4 216 B9R0.15 CCCC(CCC)C(=O)O C76453 [0,2,0,0,0,0|0,0,1]=3 217 B9R0.15 CCCC(CCC)C(N)=O A12328 [0,2,0,0,0,0|0,0,1]=3 218 B7R1.1 BrCC1=CCCC1 37275 [1,0,0,1,0,0|2,0,0]=4 219 B7R1.1 CC[C@H]1CCCN1 F16886 [1,0,0,1,0,0|1,0,1]=4 220 B7R1.1 COC1=CCCC1 D93350 [1,0,0,1,0,0|2,0,0]=4 221 B7R1.2 CN1CCC(=O)C1 64220 [1,0,0,1,0,0|1,0,0]=3 222 B7R1.2 C[C@@H]1CNC(=O)C1 P17327 [1,0,0,1,0,0|1,0,0]=3 223 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [1,0,0,1,0,0|1,0,0]=3 224 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [1,0,0,1,0,0|1,0,0]=3 225 B7R1.2 C[C@H]1CNC(=O)O1 90054 [1,0,0,1,0,0|2,0,0]=4 226 B7R1.2 C[C@H]1COC(=O)N1 O10180 [1,0,0,1,0,0|2,0,0]=4 227 B7R1.2 C[C@H]1COC(=O)N1 W17357 [1,0,0,1,0,0|2,0,0]=4 228 B7R1.2 C[C@H]1COC(=O)O1 D77722 [1,0,0,1,0,0|2,0,0]=4 229 B7R1.2 N[C@@H]1CNC(=O)C1 N10626 [1,0,0,1,0,0|2,0,0]=4 230 B7R1.2 N[C@@H]1CNC(=O)C1 P12720 [1,0,0,1,0,0|2,0,0]=4 231 B7R1.2 N[C@@H]1COC(=O)C1 FD1175 [1,0,0,1,0,0|2,0,0]=4 232 B7R1.2 N[C@@H]1COC(=O)C1 W11179 [1,0,0,1,0,0|2,0,0]=4 233 B7R1.2 O=C1CC[C@H](O)C1 P13127 [1,0,0,1,0,0|1,0,0]=3 234 B7R1.2 O=C1C[C@H](O)CO1 12464 [1,0,0,1,0,0|2,0,0]=4 235 B7R1.3 C=C1CCNCC1 88914 [1,0,0,1,0,0|2,0,0]=4 236 B7R1.3 C=C1CCOCC1 84295 [1,0,0,1,0,0|2,0,0]=4 237 B7R1.3 O=C1CCCCS1 D95162 [1,0,0,1,0,0|1,0,0]=3 238 B7R1.3 O=C1CNCCO1 RB3226 [1,0,0,1,0,0|2,0,0]=4 239 B7R1.3 O=C1CSCCN1 23643 [1,0,0,1,0,0|2,0,0]=4 240 B7R1.4 CN1CCNC1=O 81682 [1,0,0,1,0,0|2,0,0]=4 241 B7R1.4 C[C@@H]1CCC[C@@H]1N 72991 [1,0,0,1,0,0|1,0,1]=4 242 B7R1.4 C[C@@H]1CCC[C@@H]1O 72407 [1,0,0,1,0,0|0,0,2]=4 243 B7R1.4 C[C@H]1CCC[C@@H]1O 71002 [1,0,0,1,0,0|0,0,2]=4 244 B7R1.4 N[C@H]1CCNC1=O 51276 [1,0,0,1,0,0|2,0,0]=4 245 B7R1.4 N[C@H]1CCNC1=O 51277 [1,0,0,1,0,0|2,0,0]=4 246 B7R1.4 N[C@H]1CCNC1=O 51278 [1,0,0,1,0,0|2,0,0]=4 247 B7R1.4 N[C@H]1CCNC1=O F14678 [1,0,0,1,0,0|2,0,0]=4 248 B7R1.4 N[C@H]1CCSC1=O O10218 [1,0,0,1,0,0|2,0,0]=4 249 B7R1.4 O=C1NCC[C@@H]1Br 78555 [1,0,0,1,0,0|2,0,0]=4 250 B7R1.4 O=C1OCC[C@@H]1O F14291 [1,0,0,1,0,0|2,0,0]=4 251 B7R1.8 CO[C@H]1CCC1=O P17941 [1,0,0,1,0,0|1,0,0]=3 252 B7R1.8 O=C1CC[C@@H]1CO P13853 [1,0,0,1,0,0|1,0,0]=3 253 B7R1.22 CNC(=O)C1CC1 F14269 [1,0,0,1,0,0|1,0,0]=3 254 B7R1.22 O=C(CO)C1CC1 E72699 [1,0,0,1,0,0|1,0,0]=3 255 B7R1.7 OCCCC1CC1 F52480 [1,0,0,1,0,0|1,0,1]=4 256 B7R1.24 C1CNCCOC1 80062 [1,0,0,1,0,0|2,0,0]=4 257 B9R1.2 CCC1=CC(=O)CCC1 A10067 [0,1,0,1,0,0|0,0,1]=3 258 B9R1.2 CCN1CCNC(=O)C1 C76051 [0,1,0,1,0,0|1,0,0]=3 259 B9R1.2 CCN1CCNC(=O)C1 F52612 [0,1,0,1,0,0|1,0,0]=3 260 B9R1.2 CC[C@H]1CC(=O)CCO1 73975 [0,1,0,1,0,0|1,0,0]=3 261 B9R1.2 CC[C@H]1CNCC(=O)N1 D97274 [0,1,0,1,0,0|1,0,0]=3 262 B9R1.2 CN1CCC[C@H](CN)C1 37194 [0,1,0,1,0,0|2,0,0]=4 263 B9R1.2 CN1CCC[C@H](CN)C1 P11114 [0,1,0,1,0,0|2,0,0]=4 264 B9R1.2 CO[C@H]1CCC[C@@H](N)C1 D96541 [0,1,0,1,0,0|1,0,1]=4 265 B9R1.2 N#C[C@H]1CCCC(=O)C1 C73416 [0,1,0,1,0,0|0,0,1]=3 266 B9R1.2 N#C[C@H]1CCNC(=O)C1 W16380 [0,1,0,1,0,0|1,0,1]=4 267 B9R1.2 NC[C@H]1CCNC(=O)C1 37084 [0,1,0,1,0,0|1,0,0]=3 268 B9R1.2 NC[C@H]1CCNC(=O)C1 72532 [0,1,0,1,0,0|1,0,0]=3 269 B9R1.2 N[C@H]1CCC[C@H](CO)C1 D79005 [0,1,0,1,0,0|1,0,1]=4 270 B9R1.2 O=C1CCC[C@H](CO)C1 Y10198 [0,1,0,1,0,0|0,0,0]=2 271 B9R1.2 O=C1CCC[C@H](CO)N1 Y14667 [0,1,0,1,0,0|1,0,0]=3 272 B9R1.2 O=C1COC[C@H](CO)N1 O11304 [0,1,0,1,0,0|2,0,0]=4 273 B9R1.2 O=C1C[C@@H](CO)CCN1 37567 [0,1,0,1,0,0|1,0,0]=3 274 B9R1.8 CCCN1CCOCC1 A12323 [0,1,0,1,0,0|2,0,0]=4 275 B9R1.12 BrCCCN1CCCC1 C76980 [0,1,0,1,0,0|2,0,0]=4 276 B9R1.15 CCN1CCNCC1=O W18927 [0,1,0,1,0,0|1,0,0]=3 277 B9R1.15 CC[C@@H]1NCCCC1=O 63470 [0,1,0,1,0,0|0,0,0]=2 278 B9R1.15 CC[C@H]1CNCCN1C D83449 [0,1,0,1,0,0|2,0,0]=4 279 B9R1.15 CC[C@H]1CNCCN1C D83450 [0,1,0,1,0,0|2,0,0]=4 280 B9R1.15 CO[C@H]1CCCNC1=O O11031 [0,1,0,1,0,0|1,0,0]=3 281 B9R1.15 CO[C@H]1COCCC1=O 37648 [0,1,0,1,0,0|1,0,0]=3 282 B9R1.15 N#C[C@H]1CCNCC1=O 58518 [0,1,0,1,0,0|1,0,1]=4 283 B9R1.33 CN1CCC[C@@H]1CCN P10542 [0,1,0,1,0,0|2,0,0]=4 284 B9R1.33 CN1CCC[C@@H]1CCO 27869 [0,1,0,1,0,0|2,0,0]=4 285 B9R1.33 CN1CCC[C@@H]1CCO 27876 [0,1,0,1,0,0|2,0,0]=4 286 B9R1.33 CNC[C@H]1CCCN1C D82894 [0,1,0,1,0,0|2,0,0]=4 287 B9R1.33 CNC[C@H]1CCCN1C P16259 [0,1,0,1,0,0|2,0,0]=4 288 B9R1.33 COC[C@H]1CCCN1N 70039 [0,1,0,1,0,0|2,0,0]=4 289 B9R1.33 COC[C@H]1CCCN1N 70044 [0,1,0,1,0,0|2,0,0]=4 290 B9R1.33 NCCN1CCOC1=O C13660 [0,1,0,1,0,0|2,0,0]=4 291 B9R1.33 O=C1CCCN1CCBr C77640 [0,1,0,1,0,0|1,0,0]=3 292 B9R1.33 O=C1NCCN1CCCl 57428 [0,1,0,1,0,0|2,0,0]=4 293 B9R1.48 C[C@H]1CC(=O)NCCN1 38322 [0,1,0,1,0,0|1,0,0]=3 294 B9R1.48 C[C@H]1CCCCC(=O)N1 W19298 [0,1,0,1,0,0|1,0,0]=3 295 B9R1.48 O=C1CCCNC(=O)C1 F12567 [0,1,0,1,0,0|1,0,1]=4 296 B9R1.49 CN1CCC[C@H](N)CC1 37046 [0,1,0,1,0,0|1,0,1]=4 297 B9R1.49 CN1CCC[C@H](O)CC1 63484 [0,1,0,1,0,0|0,0,2]=4 298 B9R1.49 CN1CCNC(=O)CC1 Y10078 [0,1,0,1,0,0|1,0,0]=3 299 B9R1.49 O=C1CCC[C@H](O)CN1 N10631 [0,1,0,1,0,0|1,0,0]=3 300 B9R1.50 O=C1CNCCCNC1 77720 [0,1,0,1,0,0|1,0,0]=3 301 B9R1.50 O=C1NCCCCCN1 W17640 [0,1,0,1,0,0|1,0,0]=3 302 B9R1.69 CC1CC(=O)CCC1O Y10041 [0,1,0,1,0,0|0,0,0]=2 303 B9R1.69 CC1CCC(C)C(=O)C1 T71472 [0,1,0,1,0,0|0,0,0]=2 304 B9R1.69 CN1CCC(=O)CC1=O P13026 [0,1,0,1,0,0|1,0,1]=4 305 B9R1.73 CCOC(=N)C1CCC1 C13282 [0,1,0,1,0,0|2,0,0]=4 306 B9R1.73 O=C(CCCl)N1CCC1 72124 [0,1,0,1,0,0|1,0,0]=3 307 B9R1.117 OCCCC1(O)CCC1 P17638 [0,1,0,1,0,0|0,0,2]=4 308 B9R1.134 CCC[N+]1(C)CCCC1 56141 [0,1,0,1,0,0|2,0,0]=4 309 B9R1.5 CN1CCCNCC1=O 37932 [0,1,0,1,0,0|2,0,0]=4 310 B9R1.5 CN1CCCNCC1=O Y10016 [0,1,0,1,0,0|2,0,0]=4 311 B9R1.5 CN1CCNCCC1=O Y10618 [0,1,0,1,0,0|2,0,0]=4 312 B9R1.5 C[C@@H]1NCCCNC1=O F50270 [0,1,0,1,0,0|2,0,0]=4 313 B9R1.5 C[C@@H]1NCCCNC1=O F50344 [0,1,0,1,0,0|2,0,0]=4 314 B9R1.5 C[C@H]1CCNCCC1=O 73013 [0,1,0,1,0,0|1,0,0]=3 315 B9R1.5 N[C@H]1CCCCNC1=O A56020 [0,1,0,1,0,0|1,0,0]=3 316 B9R1.5 O=C1CCNCC[C@@H]1Br 98344 [0,1,0,1,0,0|1,0,0]=3 317 B9R1.5 O=C1CNCCC[C@@H]1F 72994 [0,1,0,1,0,0|1,0,0]=3 318 B9R1.11 CC[C@H](C)C1=NCCS1 W15587 [0,1,0,1,0,0|1,1,0]=4 319 B9R1.37 CC1=C(O)C(=O)C[C@@H]1C D93041 [0,1,0,1,0,0|0,0,2]=4 320 B9R1.132 CCN1OC[C@H](N)C1=O W15638 [0,1,0,1,0,0|2,0,0]=4 321 B9R1.132 CN1CC[C@H](CO)C1=O N12775 [0,1,0,1,0,0|2,0,0]=4 322 B9R1.34 CC1CC(=O)CC(C)N1 32785 [0,1,0,1,0,0|0,0,0]=2 323 B9R1.34 CC1CC(O)CC(C)N1 D78847 [0,1,0,1,0,0|0,0,2]=4 324 B9R1.34 C[C@H]1CC(=O)C[C@@H](C)O1 P14153 [0,1,0,1,0,0|0,0,0]=2 325 B9R1.66 CC1(C)CCCC(=O)N1 W17371 [0,1,0,1,0,0|1,0,0]=3 326 B9R1.66 CC1(C)CCC[C@H](N)C1 P17894 [0,1,0,1,0,0|1,0,1]=4 327 B9R1.66 CC1(C)CNCC(=O)N1 C91375 [0,1,0,1,0,0|2,0,0]=4 328 B9R1.89 CCN1CCCCCC1 A11156 [0,1,0,1,0,0|2,0,0]=4 329 B9R1.89 N#CC1CCCCCC1 F53544 [0,1,0,1,0,0|1,0,1]=4 330 B9R1.89 NNC1CCCCCC1 AB1363 [0,1,0,1,0,0|1,0,1]=4 331 B9R1.148 O=S1(=O)CCCNCC1 W16418 [0,1,0,1,0,0|2,0,0]=4 332 B9R2.8 NC1CC2CC(C1)C2 P20288 [0,0,0,2,0,0|1,0,1]=4 333 B9R2.39 N[C@H]1C[C@@H]2CC[C@H]1C2 F16498 [0,0,0,2,0,0|1,0,1]=4 334 B9R2.39 O=C1CC2CC1CN2 D84847 [0,0,0,2,0,0|1,0,0]=3 335 B9R2.39 O=C1NC2CCC1C2 W18193 [0,0,0,2,0,0|1,0,0]=3 336 B9R2.39 O=C1N[C@H]2CC[C@@H]1C2 86118 [0,0,0,2,0,0|1,0,0]=3 337 B9R2.39 O=C1N[C@H]2CC[C@@H]1C2 D96860 [0,0,0,2,0,0|1,0,0]=3 338 B9R2.39 O=C1O[C@@H]2CN[C@H]1C2 I11656 [0,0,0,2,0,0|2,0,0]=4 339 B9R2.39 O[C@H]1C[C@H]2CC[C@@H]1C2 P19938 [0,0,0,2,0,0|0,0,2]=4 340 B9R2.68 C1CC2CCC(C1)N2 P12684 [0,0,0,2,0,0|1,0,1]=4 341 B9R2.109 O=C1CCCC2CC12 P10813 [0,0,0,2,0,0|0,0,0]=2 342 B9R2.2 C1CN[C@H](C2CC2)C1 85767 [0,0,0,2,0,0|1,0,1]=4 343 B9R2.173 C1CNC2(C1)CCC2 39212 [0,0,0,2,0,0|1,0,1]=4 344 B9R2.5 O=C1CCCC12CC2 F51719 [0,0,0,2,0,0|0,0,0]=2 345 B9R2.5 O=C1NCCC12CC2 33676 [0,0,0,2,0,0|1,0,0]=3 346 B9R2.6 NC12CCCCC1C2 P18959 [0,0,0,2,0,0|1,0,1]=4